Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10856. 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 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Transition structures\Extension_endo_TS.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 -2.17252 1.10224 0. C -3.08429 -1.24293 -1.17222 C -1.79418 -0.11022 0.51862 H -1.04482 -0.17358 1.31008 C -2.26255 -1.32287 -0.07671 H -1.84983 -2.27047 0.25697 H -3.30569 -2.11995 -1.78268 H -1.74515 2.02892 0.38802 C -3.90375 -0.02976 -1.42063 C -3.38701 1.23434 -0.82991 C -5.04585 -0.11151 -2.11829 H -5.69458 0.73247 -2.30489 H -5.41347 -1.03102 -2.55104 C -3.97586 2.42643 -1.01169 H -4.87035 2.56828 -1.59924 H -3.61014 3.34326 -0.57499 O -1.66013 -0.48862 -2.42299 S -0.93141 0.69427 -2.00833 O 0.4219 0.8539 -1.59425 Add virtual bond connecting atoms O17 and C2 Dist= 3.86D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3719 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0918 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4769 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.3718 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0913 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.4849 calculate D2E/DX2 analytically ! ! R7 R(2,17) 2.04 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0918 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.4298 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0861 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4879 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3408 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.342 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0807 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0796 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0794 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4499 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4242 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 120.5196 calculate D2E/DX2 analytically ! ! A2 A(3,1,10) 121.2152 calculate D2E/DX2 analytically ! ! A3 A(8,1,10) 116.4679 calculate D2E/DX2 analytically ! ! A4 A(5,2,7) 121.4291 calculate D2E/DX2 analytically ! ! A5 A(5,2,9) 120.7826 calculate D2E/DX2 analytically ! ! A6 A(5,2,17) 95.3362 calculate D2E/DX2 analytically ! ! A7 A(7,2,9) 116.8113 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 95.4987 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 88.8886 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 120.9719 calculate D2E/DX2 analytically ! ! A11 A(1,3,5) 120.1199 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 118.5198 calculate D2E/DX2 analytically ! ! A13 A(2,5,3) 118.641 calculate D2E/DX2 analytically ! ! A14 A(2,5,6) 121.5899 calculate D2E/DX2 analytically ! ! A15 A(3,5,6) 119.1805 calculate D2E/DX2 analytically ! ! A16 A(2,9,10) 115.8507 calculate D2E/DX2 analytically ! ! A17 A(2,9,11) 120.484 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 123.6546 calculate D2E/DX2 analytically ! ! A19 A(1,10,9) 115.6383 calculate D2E/DX2 analytically ! ! A20 A(1,10,14) 121.092 calculate D2E/DX2 analytically ! ! A21 A(9,10,14) 123.2657 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 123.6101 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 123.3655 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.0243 calculate D2E/DX2 analytically ! ! A25 A(10,14,15) 123.6432 calculate D2E/DX2 analytically ! ! A26 A(10,14,16) 123.4404 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 112.9126 calculate D2E/DX2 analytically ! ! A28 A(2,17,18) 118.5025 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 130.706 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -1.4143 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) -174.1549 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) -165.6077 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) 21.6516 calculate D2E/DX2 analytically ! ! D5 D(3,1,10,9) -18.9552 calculate D2E/DX2 analytically ! ! D6 D(3,1,10,14) 160.3349 calculate D2E/DX2 analytically ! ! D7 D(8,1,10,9) 176.2411 calculate D2E/DX2 analytically ! ! D8 D(8,1,10,14) -4.4688 calculate D2E/DX2 analytically ! ! D9 D(7,2,5,3) 167.4801 calculate D2E/DX2 analytically ! ! D10 D(7,2,5,6) -3.649 calculate D2E/DX2 analytically ! ! D11 D(9,2,5,3) -24.1891 calculate D2E/DX2 analytically ! ! D12 D(9,2,5,6) 164.6819 calculate D2E/DX2 analytically ! ! D13 D(17,2,5,3) 67.7 calculate D2E/DX2 analytically ! ! D14 D(17,2,5,6) -103.429 calculate D2E/DX2 analytically ! ! D15 D(5,2,9,10) 25.345 calculate D2E/DX2 analytically ! ! D16 D(5,2,9,11) -153.5042 calculate D2E/DX2 analytically ! ! D17 D(7,2,9,10) -165.8048 calculate D2E/DX2 analytically ! ! D18 D(7,2,9,11) 15.346 calculate D2E/DX2 analytically ! ! D19 D(17,2,9,10) -70.2049 calculate D2E/DX2 analytically ! ! D20 D(17,2,9,11) 110.9459 calculate D2E/DX2 analytically ! ! D21 D(5,2,17,18) -53.023 calculate D2E/DX2 analytically ! ! D22 D(7,2,17,18) -175.3755 calculate D2E/DX2 analytically ! ! D23 D(9,2,17,18) 67.7938 calculate D2E/DX2 analytically ! ! D24 D(1,3,5,2) 0.376 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 171.7228 calculate D2E/DX2 analytically ! ! D26 D(4,3,5,2) -172.541 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -1.1942 calculate D2E/DX2 analytically ! ! D28 D(2,9,10,1) -3.7949 calculate D2E/DX2 analytically ! ! D29 D(2,9,10,14) 176.9322 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,1) 175.0137 calculate D2E/DX2 analytically ! ! D31 D(11,9,10,14) -4.2593 calculate D2E/DX2 analytically ! ! D32 D(2,9,11,12) 178.2143 calculate D2E/DX2 analytically ! ! D33 D(2,9,11,13) -1.6713 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) -0.5415 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 179.5729 calculate D2E/DX2 analytically ! ! D36 D(1,10,14,15) -179.2297 calculate D2E/DX2 analytically ! ! D37 D(1,10,14,16) 0.0152 calculate D2E/DX2 analytically ! ! D38 D(9,10,14,15) 0.005 calculate D2E/DX2 analytically ! ! D39 D(9,10,14,16) 179.2498 calculate D2E/DX2 analytically ! ! D40 D(2,17,18,19) 108.8578 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 -2.172524 1.102236 0.000000 2 6 0 -3.084286 -1.242927 -1.172223 3 6 0 -1.794179 -0.110222 0.518617 4 1 0 -1.044825 -0.173584 1.310081 5 6 0 -2.262552 -1.322872 -0.076712 6 1 0 -1.849826 -2.270468 0.256973 7 1 0 -3.305688 -2.119949 -1.782682 8 1 0 -1.745151 2.028923 0.388021 9 6 0 -3.903746 -0.029762 -1.420626 10 6 0 -3.387010 1.234336 -0.829905 11 6 0 -5.045855 -0.111508 -2.118288 12 1 0 -5.694585 0.732469 -2.304893 13 1 0 -5.413473 -1.031022 -2.551042 14 6 0 -3.975864 2.426430 -1.011687 15 1 0 -4.870347 2.568280 -1.599239 16 1 0 -3.610144 3.343262 -0.574994 17 8 0 -1.660133 -0.488618 -2.422985 18 16 0 -0.931406 0.694266 -2.008333 19 8 0 0.421904 0.853902 -1.594251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.775825 0.000000 3 C 1.371919 2.409634 0.000000 4 H 2.148426 3.385961 1.091770 0.000000 5 C 2.427991 1.371781 1.429794 2.174147 0.000000 6 H 3.397838 2.149961 2.176745 2.480723 1.086106 7 H 3.852855 1.091259 3.408759 4.297095 2.152626 8 H 1.091768 3.864278 2.143689 2.488310 3.423187 9 C 2.509328 1.484920 2.866603 3.956119 2.484302 10 C 1.476878 2.519058 2.482631 3.470967 2.893271 11 C 3.770457 2.454160 4.186486 5.269327 3.658170 12 H 4.225420 3.463927 4.888303 5.958963 4.579090 13 H 4.643528 2.714988 4.834249 5.893094 4.016938 14 C 2.455409 3.779532 3.679155 4.554302 4.226923 15 H 3.461950 4.230562 4.595922 5.533225 4.925418 16 H 2.723888 4.654711 4.052193 4.743688 4.882325 17 O 2.943504 2.040000 2.968867 3.796529 2.562008 18 S 2.395875 3.014414 2.788737 3.431894 3.093858 19 O 3.055219 4.107088 3.210104 3.412062 3.774596 6 7 8 9 10 6 H 0.000000 7 H 2.510455 0.000000 8 H 4.302661 4.935622 0.000000 9 C 3.471842 2.204005 3.488398 0.000000 10 C 3.978428 3.487926 2.193265 1.487922 0.000000 11 C 4.529633 2.678553 4.664512 1.340831 2.494593 12 H 5.510260 3.757103 4.952838 2.137763 2.784306 13 H 4.703271 2.493772 5.608738 2.135331 3.492952 14 C 5.309462 4.659735 2.663320 2.491046 1.341969 15 H 5.998546 4.945837 3.742587 2.777777 2.138123 16 H 5.941789 5.603381 2.476506 3.489783 2.135963 17 O 3.223841 2.403972 3.774519 2.499814 2.913517 18 S 3.842493 3.688894 2.861119 3.115192 2.776753 19 O 4.283629 4.772236 3.163258 4.418400 3.903432 11 12 13 14 15 11 C 0.000000 12 H 1.080726 0.000000 13 H 1.080706 1.802641 0.000000 14 C 2.968261 2.737862 4.048495 0.000000 15 H 2.735229 2.132491 3.762431 1.079555 0.000000 16 H 4.047031 3.762138 5.127487 1.079367 1.799385 17 O 3.420258 4.216847 3.794491 3.981442 4.508731 18 S 4.194050 4.772555 4.833226 3.641761 4.381158 19 O 5.577008 6.158831 6.206449 4.706654 5.563006 16 17 18 19 16 H 0.000000 17 O 4.679842 0.000000 18 S 4.030791 1.449894 0.000000 19 O 4.846979 2.612286 1.424218 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 0.169504 0.775160 1.224931 2 6 0 -0.742258 -1.570003 0.052708 3 6 0 0.547849 -0.437298 1.743548 4 1 0 1.297203 -0.500660 2.535012 5 6 0 0.079476 -1.649948 1.148219 6 1 0 0.492202 -2.597544 1.481904 7 1 0 -0.963660 -2.447025 -0.557751 8 1 0 0.596877 1.701847 1.612952 9 6 0 -1.561718 -0.356838 -0.195695 10 6 0 -1.044982 0.907260 0.395026 11 6 0 -2.703827 -0.438584 -0.893357 12 1 0 -3.352557 0.405393 -1.079962 13 1 0 -3.071445 -1.358098 -1.326111 14 6 0 -1.633836 2.099354 0.213244 15 1 0 -2.528319 2.241204 -0.374308 16 1 0 -1.268116 3.016186 0.649937 17 8 0 0.681895 -0.815694 -1.198054 18 16 0 1.410622 0.367190 -0.783402 19 8 0 2.763932 0.526826 -0.369320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5228955 0.9351111 0.8589031 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 346.8215339932 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) = 0.494703824427E-02 A.U. after 20 cycles NFock= 19 Conv=0.63D-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 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=1.41D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=9.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.80D-04 Max=3.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.05D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.43D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=8.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.63D-07 Max=4.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.33D-08 Max=8.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.01D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.34D-09 Max=4.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 -- -1.17512 -1.10950 -1.07927 -1.01776 -0.99449 Alpha occ. eigenvalues -- -0.90372 -0.84695 -0.77290 -0.74430 -0.72021 Alpha occ. eigenvalues -- -0.63469 -0.61023 -0.60055 -0.58203 -0.54544 Alpha occ. eigenvalues -- -0.54282 -0.52879 -0.52404 -0.51338 -0.49308 Alpha occ. eigenvalues -- -0.47575 -0.45546 -0.44211 -0.43633 -0.42841 Alpha occ. eigenvalues -- -0.40432 -0.37897 -0.34818 -0.31714 Alpha virt. eigenvalues -- -0.03231 -0.01406 0.01577 0.02682 0.04571 Alpha virt. eigenvalues -- 0.08290 0.10099 0.13390 0.13530 0.14929 Alpha virt. eigenvalues -- 0.16310 0.17511 0.18798 0.19468 0.20388 Alpha virt. eigenvalues -- 0.20951 0.21139 0.21304 0.21708 0.22099 Alpha virt. eigenvalues -- 0.22228 0.22667 0.23406 0.28092 0.29065 Alpha virt. eigenvalues -- 0.29570 0.30192 0.33276 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.310104 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.935093 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.026441 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.852307 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.314948 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831978 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852678 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.831534 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.990605 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.911751 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.335239 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840901 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841475 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.394081 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838193 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839503 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.616060 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.820242 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.616868 Mulliken charges: 1 1 C -0.310104 2 C 0.064907 3 C -0.026441 4 H 0.147693 5 C -0.314948 6 H 0.168022 7 H 0.147322 8 H 0.168466 9 C 0.009395 10 C 0.088249 11 C -0.335239 12 H 0.159099 13 H 0.158525 14 C -0.394081 15 H 0.161807 16 H 0.160497 17 O -0.616060 18 S 1.179758 19 O -0.616868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.141638 2 C 0.212230 3 C 0.121252 5 C -0.146926 9 C 0.009395 10 C 0.088249 11 C -0.017615 14 C -0.071778 17 O -0.616060 18 S 1.179758 19 O -0.616868 APT charges: 1 1 C -0.310104 2 C 0.064907 3 C -0.026441 4 H 0.147693 5 C -0.314948 6 H 0.168022 7 H 0.147322 8 H 0.168466 9 C 0.009395 10 C 0.088249 11 C -0.335239 12 H 0.159099 13 H 0.158525 14 C -0.394081 15 H 0.161807 16 H 0.160497 17 O -0.616060 18 S 1.179758 19 O -0.616868 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.141638 2 C 0.212230 3 C 0.121252 5 C -0.146926 9 C 0.009395 10 C 0.088249 11 C -0.017615 14 C -0.071778 17 O -0.616060 18 S 1.179758 19 O -0.616868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1588 Y= 0.4561 Z= 0.1036 Tot= 2.2089 N-N= 3.468215339932D+02 E-N=-6.218849475822D+02 KE=-3.449634574077D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.068 12.809 96.824 28.552 3.872 62.987 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 -0.002443310 0.000795305 0.003983601 2 6 -0.006538636 -0.003462862 0.005713808 3 6 0.000003643 0.000047246 0.000010534 4 1 -0.000006725 -0.000003254 -0.000005345 5 6 -0.000001137 -0.000022806 0.000004437 6 1 0.000003406 0.000003535 0.000002806 7 1 -0.000002483 0.000000916 0.000007562 8 1 -0.000003609 -0.000011584 0.000000156 9 6 0.000001670 0.000005131 -0.000005017 10 6 -0.000009421 -0.000007324 0.000004068 11 6 -0.000000554 0.000001521 0.000004479 12 1 0.000000315 -0.000000358 -0.000002225 13 1 -0.000001317 -0.000000225 -0.000000077 14 6 0.000001839 -0.000000222 0.000013660 15 1 0.000000792 0.000001265 -0.000004711 16 1 0.000000046 -0.000002008 -0.000005707 17 8 0.006536076 0.003453237 -0.005738356 18 16 0.002442789 -0.000792865 -0.003989277 19 8 0.000016617 -0.000004647 0.000005603 ------------------------------------------------------------------- Cartesian Forces: Max 0.006538636 RMS 0.001964386 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013222610 RMS 0.002383010 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01898 0.00183 0.00694 0.01054 0.01167 Eigenvalues --- 0.01704 0.01821 0.01937 0.01985 0.02085 Eigenvalues --- 0.02342 0.02852 0.03839 0.04399 0.04477 Eigenvalues --- 0.04585 0.06772 0.07859 0.08528 0.08569 Eigenvalues --- 0.08716 0.10183 0.10508 0.10691 0.10804 Eigenvalues --- 0.10961 0.13800 0.13935 0.14875 0.15539 Eigenvalues --- 0.17911 0.18991 0.25998 0.26325 0.26851 Eigenvalues --- 0.26931 0.27263 0.27933 0.27945 0.28090 Eigenvalues --- 0.31334 0.37007 0.37831 0.39132 0.45932 Eigenvalues --- 0.49661 0.57305 0.60662 0.72931 0.75574 Eigenvalues --- 0.77100 Eigenvectors required to have negative eigenvalues: R7 D4 D5 D11 D15 1 -0.76610 0.21975 -0.21597 -0.20489 0.19265 D6 D3 D12 D16 R18 1 -0.18011 0.17935 -0.16277 0.15830 0.12873 RFO step: Lambda0=5.104079364D-03 Lambda=-1.42149914D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.959 Iteration 1 RMS(Cart)= 0.05825201 RMS(Int)= 0.00770295 Iteration 2 RMS(Cart)= 0.01169600 RMS(Int)= 0.00087974 Iteration 3 RMS(Cart)= 0.00001335 RMS(Int)= 0.00087971 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59255 0.00006 0.00000 0.03162 0.03182 2.62437 R2 2.06314 -0.00001 0.00000 -0.00048 -0.00048 2.06267 R3 2.79090 0.00026 0.00000 0.00175 0.00195 2.79285 R4 2.59229 0.00068 0.00000 0.03452 0.03439 2.62668 R5 2.06218 0.00000 0.00000 -0.00002 -0.00002 2.06216 R6 2.80609 0.00051 0.00000 0.00980 0.00953 2.81562 R7 3.85504 0.01322 0.00000 -0.26883 -0.26883 3.58622 R8 2.06315 -0.00001 0.00000 0.00074 0.00074 2.06389 R9 2.70192 0.00077 0.00000 -0.03713 -0.03706 2.66486 R10 2.05244 0.00000 0.00000 -0.00169 -0.00169 2.05076 R11 2.81176 0.00073 0.00000 0.00020 0.00013 2.81190 R12 2.53380 0.00000 0.00000 -0.00231 -0.00231 2.53149 R13 2.53595 0.00000 0.00000 -0.00146 -0.00146 2.53449 R14 2.04228 0.00000 0.00000 0.00097 0.00097 2.04325 R15 2.04224 0.00000 0.00000 0.00020 0.00020 2.04243 R16 2.04006 0.00000 0.00000 -0.00064 -0.00064 2.03942 R17 2.03971 0.00000 0.00000 -0.00027 -0.00027 2.03943 R18 2.73990 -0.00055 0.00000 0.04306 0.04306 2.78296 R19 2.69138 0.00002 0.00000 0.01136 0.01136 2.70274 A1 2.10346 0.00037 0.00000 -0.01001 -0.01146 2.09200 A2 2.11560 -0.00059 0.00000 -0.02041 -0.02413 2.09148 A3 2.03275 0.00033 0.00000 0.00144 -0.00039 2.03236 A4 2.11934 0.00074 0.00000 -0.00130 -0.00209 2.11725 A5 2.10805 -0.00170 0.00000 -0.02793 -0.03197 2.07609 A6 1.66393 0.00320 0.00000 0.05717 0.05812 1.72205 A7 2.03874 0.00064 0.00000 0.00999 0.00921 2.04795 A8 1.66677 -0.00464 0.00000 -0.00600 -0.00641 1.66035 A9 1.55140 0.00292 0.00000 0.04479 0.04585 1.59725 A10 2.11136 -0.00005 0.00000 -0.01117 -0.01030 2.10106 A11 2.09649 0.00030 0.00000 -0.00644 -0.00834 2.08815 A12 2.06856 -0.00014 0.00000 0.01533 0.01614 2.08470 A13 2.07068 0.00097 0.00000 -0.01259 -0.01482 2.05585 A14 2.12214 -0.00064 0.00000 -0.00950 -0.00849 2.11365 A15 2.08009 -0.00016 0.00000 0.01934 0.02034 2.10044 A16 2.02198 0.00085 0.00000 -0.01109 -0.01323 2.00874 A17 2.10284 -0.00039 0.00000 0.00285 0.00391 2.10676 A18 2.15818 -0.00048 0.00000 0.00830 0.00937 2.16755 A19 2.01827 0.00030 0.00000 -0.01029 -0.01202 2.00625 A20 2.11345 -0.00016 0.00000 0.00833 0.00919 2.12264 A21 2.15139 -0.00015 0.00000 0.00203 0.00288 2.15427 A22 2.15740 0.00000 0.00000 -0.00208 -0.00208 2.15532 A23 2.15313 0.00000 0.00000 0.00180 0.00180 2.15494 A24 1.97265 0.00000 0.00000 0.00027 0.00027 1.97292 A25 2.15798 0.00000 0.00000 0.00052 0.00052 2.15850 A26 2.15444 0.00000 0.00000 -0.00061 -0.00061 2.15383 A27 1.97070 0.00000 0.00000 0.00008 0.00008 1.97078 A28 2.06826 0.01288 0.00000 0.02891 0.02891 2.09717 A29 2.28125 -0.00002 0.00000 -0.04175 -0.04175 2.23950 D1 -0.02468 0.00057 0.00000 -0.02081 -0.02021 -0.04490 D2 -3.03958 -0.00043 0.00000 -0.00067 -0.00015 -3.03973 D3 -2.89040 0.00003 0.00000 0.10375 0.10344 -2.78696 D4 0.37789 -0.00096 0.00000 0.12389 0.12350 0.50139 D5 -0.33083 0.00106 0.00000 -0.11385 -0.11324 -0.44407 D6 2.79837 0.00024 0.00000 -0.10822 -0.10779 2.69058 D7 3.07599 0.00053 0.00000 0.00745 0.00783 3.08382 D8 -0.07799 -0.00029 0.00000 0.01309 0.01328 -0.06471 D9 2.92308 0.00170 0.00000 -0.02065 -0.02081 2.90227 D10 -0.06369 0.00039 0.00000 -0.00178 -0.00204 -0.06572 D11 -0.42218 -0.00013 0.00000 -0.13310 -0.13221 -0.55439 D12 2.87424 -0.00143 0.00000 -0.11423 -0.11344 2.76080 D13 1.18159 0.00502 0.00000 -0.04963 -0.05004 1.13155 D14 -1.80518 0.00372 0.00000 -0.03077 -0.03127 -1.83644 D15 0.44235 0.00021 0.00000 0.13380 0.13297 0.57533 D16 -2.67915 0.00109 0.00000 0.13065 0.13006 -2.54910 D17 -2.89384 -0.00150 0.00000 0.02533 0.02493 -2.86891 D18 0.26784 -0.00062 0.00000 0.02218 0.02201 0.28985 D19 -1.22531 -0.00520 0.00000 0.04157 0.04184 -1.18347 D20 1.93637 -0.00432 0.00000 0.03842 0.03892 1.97529 D21 -0.92543 0.00095 0.00000 0.05114 0.05097 -0.87446 D22 -3.06088 0.00044 0.00000 0.04359 0.04345 -3.01743 D23 1.18322 -0.00037 0.00000 0.02932 0.02963 1.21286 D24 0.00656 0.00066 0.00000 0.00398 0.00407 0.01063 D25 2.99713 0.00188 0.00000 -0.01695 -0.01713 2.98000 D26 -3.01141 -0.00031 0.00000 0.02549 0.02582 -2.98559 D27 -0.02084 0.00091 0.00000 0.00456 0.00462 -0.01622 D28 -0.06623 -0.00089 0.00000 -0.01114 -0.01102 -0.07725 D29 3.08805 -0.00004 0.00000 -0.01696 -0.01663 3.07142 D30 3.05457 -0.00179 0.00000 -0.00796 -0.00807 3.04650 D31 -0.07434 -0.00095 0.00000 -0.01378 -0.01368 -0.08801 D32 3.11043 -0.00046 0.00000 -0.00075 -0.00088 3.10955 D33 -0.02917 -0.00047 0.00000 0.00175 0.00162 -0.02755 D34 -0.00945 0.00047 0.00000 -0.00392 -0.00380 -0.01325 D35 3.13414 0.00047 0.00000 -0.00142 -0.00130 3.13284 D36 -3.12815 0.00044 0.00000 -0.00591 -0.00582 -3.13397 D37 0.00027 0.00045 0.00000 -0.00667 -0.00659 -0.00632 D38 0.00009 -0.00045 0.00000 0.00008 0.00000 0.00008 D39 3.12850 -0.00044 0.00000 -0.00068 -0.00077 3.12773 D40 1.89993 0.00000 0.00000 -0.06408 -0.06408 1.83585 Item Value Threshold Converged? Maximum Force 0.013223 0.000450 NO RMS Force 0.002383 0.000300 NO Maximum Displacement 0.207238 0.001800 NO RMS Displacement 0.060888 0.001200 NO Predicted change in Energy= 2.314118D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.129830 1.112038 -0.080385 2 6 0 -3.020253 -1.208355 -1.246286 3 6 0 -1.809167 -0.105897 0.504815 4 1 0 -1.096441 -0.151056 1.331133 5 6 0 -2.266946 -1.303669 -0.082035 6 1 0 -1.903292 -2.262342 0.273477 7 1 0 -3.216373 -2.083434 -1.868055 8 1 0 -1.699814 2.034491 0.314042 9 6 0 -3.895092 -0.018569 -1.443904 10 6 0 -3.379750 1.248045 -0.857191 11 6 0 -5.063132 -0.128147 -2.090605 12 1 0 -5.745409 0.698260 -2.234234 13 1 0 -5.422659 -1.052899 -2.519236 14 6 0 -3.991760 2.432548 -1.002803 15 1 0 -4.908120 2.568552 -1.556418 16 1 0 -3.624274 3.348805 -0.566743 17 8 0 -1.690051 -0.482914 -2.388971 18 16 0 -0.912042 0.693487 -1.965212 19 8 0 0.444712 0.744237 -1.515556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.745251 0.000000 3 C 1.388759 2.397603 0.000000 4 H 2.157703 3.385561 1.092162 0.000000 5 C 2.419596 1.389977 1.410182 2.166943 0.000000 6 H 3.400439 2.160595 2.170860 2.495431 1.085213 7 H 3.819343 1.091248 3.394318 4.296859 2.167790 8 H 1.091515 3.833306 2.151654 2.484985 3.409080 9 C 2.500721 1.489962 2.855909 3.943454 2.481336 10 C 1.477912 2.512874 2.480917 3.458286 2.889713 11 C 3.766073 2.460301 4.162330 5.238650 3.637975 12 H 4.228792 3.469538 4.862412 5.919973 4.554051 13 H 4.634401 2.723256 4.806144 5.861298 3.995167 14 C 2.461987 3.776147 3.671557 4.528260 4.216885 15 H 3.466843 4.233823 4.583107 5.501192 4.913624 16 H 2.733684 4.646970 4.046951 4.716025 4.870605 17 O 2.840219 1.897743 2.920672 3.781755 2.515631 18 S 2.282710 2.928892 2.746795 3.407806 3.061168 19 O 2.970397 3.986365 3.143978 3.358621 3.688087 6 7 8 9 10 6 H 0.000000 7 H 2.518402 0.000000 8 H 4.301840 4.900898 0.000000 9 C 3.457048 2.214550 3.482050 0.000000 10 C 3.972550 3.485296 2.193734 1.487992 0.000000 11 C 4.486453 2.698739 4.665966 1.339607 2.499798 12 H 5.460370 3.777291 4.964480 2.135916 2.791926 13 H 4.652735 2.520661 5.605267 2.135331 3.497172 14 C 5.294581 4.663044 2.673116 2.492366 1.341196 15 H 5.976207 4.959849 3.751942 2.780662 2.137422 16 H 5.928973 5.600804 2.491334 3.490266 2.134794 17 O 3.209434 2.272153 3.693738 2.443558 2.863153 18 S 3.838128 3.609802 2.759325 3.110847 2.761309 19 O 4.213464 4.639345 3.100189 4.406916 3.913282 11 12 13 14 15 11 C 0.000000 12 H 1.081240 0.000000 13 H 1.080810 1.803317 0.000000 14 C 2.981327 2.756712 4.061451 0.000000 15 H 2.753466 2.158351 3.782417 1.079214 0.000000 16 H 4.059762 3.782212 5.140177 1.079222 1.799031 17 O 3.404784 4.226706 3.778123 3.964750 4.512267 18 S 4.233480 4.840850 4.868518 3.665409 4.433015 19 O 5.606075 6.231870 6.217967 4.774473 5.655317 16 17 18 19 16 H 0.000000 17 O 4.663025 0.000000 18 S 4.045075 1.472680 0.000000 19 O 4.923481 2.612655 1.430227 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 0.207866 0.844560 1.097647 2 6 0 -0.650053 -1.546061 0.055863 3 6 0 0.566844 -0.337812 1.731511 4 1 0 1.295203 -0.329199 2.545290 5 6 0 0.126113 -1.571105 1.208676 6 1 0 0.517982 -2.504164 1.600499 7 1 0 -0.837259 -2.452914 -0.521538 8 1 0 0.623683 1.793432 1.441367 9 6 0 -1.555337 -0.386204 -0.179044 10 6 0 -1.058646 0.917104 0.339420 11 6 0 -2.732033 -0.551137 -0.797696 12 1 0 -3.435540 0.252543 -0.965795 13 1 0 -3.077955 -1.502323 -1.176817 14 6 0 -1.700154 2.079873 0.151685 15 1 0 -2.629224 2.170034 -0.389981 16 1 0 -1.345948 3.023092 0.538462 17 8 0 0.642359 -0.844763 -1.143837 18 16 0 1.400733 0.366751 -0.789025 19 8 0 2.763857 0.468034 -0.368095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5737526 0.9434280 0.8591370 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 348.2181962151 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: "H:\Transition structures\Extension_endo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999698 0.022687 -0.004949 -0.007995 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) = 0.630472367226E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-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 0.000982368 0.003993688 -0.003488920 2 6 -0.000248535 0.001830230 -0.006169335 3 6 0.000680159 -0.006753501 0.000761923 4 1 -0.000366666 -0.000049043 0.000218893 5 6 0.004952068 0.001788840 0.005121796 6 1 -0.000301966 0.000006775 0.000402677 7 1 -0.000614631 -0.000633257 0.000112262 8 1 -0.000172559 0.000260165 0.000477073 9 6 -0.001606321 0.000513575 -0.000408206 10 6 -0.000681549 0.000181003 -0.000038793 11 6 0.000150013 0.000128628 0.000163193 12 1 0.000038373 0.000011270 -0.000065261 13 1 -0.000001778 0.000002914 0.000031149 14 6 0.000077269 -0.000200238 -0.000075873 15 1 0.000024073 0.000005334 -0.000062522 16 1 0.000010362 -0.000001238 0.000008791 17 8 -0.004269974 -0.006016280 -0.000429627 18 16 0.000882603 0.004814229 0.002942990 19 8 0.000466692 0.000116906 0.000497789 ------------------------------------------------------------------- Cartesian Forces: Max 0.006753501 RMS 0.002152396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007279629 RMS 0.001507948 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.04315 0.00203 0.00735 0.01067 0.01281 Eigenvalues --- 0.01708 0.01822 0.01937 0.01987 0.02090 Eigenvalues --- 0.02345 0.02850 0.03966 0.04399 0.04477 Eigenvalues --- 0.04595 0.06785 0.07824 0.08528 0.08572 Eigenvalues --- 0.08732 0.10162 0.10481 0.10688 0.10802 Eigenvalues --- 0.10925 0.13756 0.13924 0.14873 0.15523 Eigenvalues --- 0.17905 0.18963 0.25998 0.26323 0.26851 Eigenvalues --- 0.26931 0.27260 0.27925 0.27945 0.28089 Eigenvalues --- 0.31078 0.36966 0.37786 0.39126 0.45923 Eigenvalues --- 0.49660 0.57245 0.60575 0.72913 0.75574 Eigenvalues --- 0.77098 Eigenvectors required to have negative eigenvalues: R7 D4 D5 D11 D3 1 -0.76753 0.20890 -0.20053 -0.18215 0.17707 D15 R18 D6 D12 D16 1 0.17426 0.16491 -0.16438 -0.15564 0.14429 RFO step: Lambda0=9.915620042D-04 Lambda=-6.13511230D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02234229 RMS(Int)= 0.00027385 Iteration 2 RMS(Cart)= 0.00038495 RMS(Int)= 0.00009771 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00009771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62437 0.00498 0.00000 -0.00344 -0.00342 2.62096 R2 2.06267 0.00032 0.00000 0.00033 0.00033 2.06300 R3 2.79285 0.00114 0.00000 -0.00012 -0.00011 2.79274 R4 2.62668 0.00550 0.00000 -0.00460 -0.00461 2.62207 R5 2.06216 0.00055 0.00000 0.00073 0.00073 2.06289 R6 2.81562 0.00096 0.00000 -0.00304 -0.00306 2.81256 R7 3.58622 -0.00428 0.00000 0.10845 0.10845 3.69467 R8 2.06389 -0.00007 0.00000 -0.00044 -0.00044 2.06344 R9 2.66486 -0.00312 0.00000 0.00563 0.00564 2.67050 R10 2.05076 0.00002 0.00000 0.00045 0.00045 2.05120 R11 2.81190 0.00023 0.00000 0.00012 0.00011 2.81201 R12 2.53149 -0.00024 0.00000 0.00048 0.00048 2.53197 R13 2.53449 -0.00021 0.00000 0.00044 0.00044 2.53493 R14 2.04325 -0.00001 0.00000 -0.00018 -0.00018 2.04307 R15 2.04243 -0.00001 0.00000 0.00003 0.00003 2.04247 R16 2.03942 0.00001 0.00000 0.00020 0.00020 2.03962 R17 2.03943 0.00001 0.00000 0.00015 0.00015 2.03958 R18 2.78296 0.00564 0.00000 -0.00511 -0.00511 2.77785 R19 2.70274 0.00060 0.00000 -0.00173 -0.00173 2.70100 A1 2.09200 -0.00013 0.00000 0.00164 0.00160 2.09360 A2 2.09148 0.00007 0.00000 0.00835 0.00797 2.09945 A3 2.03236 -0.00009 0.00000 0.00093 0.00088 2.03324 A4 2.11725 -0.00050 0.00000 -0.00140 -0.00143 2.11582 A5 2.07609 0.00078 0.00000 0.01258 0.01216 2.08825 A6 1.72205 -0.00159 0.00000 -0.02555 -0.02545 1.69660 A7 2.04795 -0.00015 0.00000 -0.00263 -0.00264 2.04531 A8 1.66035 0.00216 0.00000 0.00746 0.00740 1.66775 A9 1.59725 -0.00098 0.00000 -0.00931 -0.00915 1.58810 A10 2.10106 0.00014 0.00000 0.00058 0.00067 2.10173 A11 2.08815 -0.00020 0.00000 0.00400 0.00374 2.09189 A12 2.08470 0.00006 0.00000 -0.00285 -0.00276 2.08194 A13 2.05585 -0.00042 0.00000 0.00583 0.00550 2.06135 A14 2.11365 0.00049 0.00000 0.00151 0.00159 2.11524 A15 2.10044 -0.00008 0.00000 -0.00437 -0.00429 2.09615 A16 2.00874 -0.00071 0.00000 0.00438 0.00410 2.01285 A17 2.10676 0.00050 0.00000 -0.00118 -0.00104 2.10571 A18 2.16755 0.00022 0.00000 -0.00325 -0.00312 2.16443 A19 2.00625 0.00047 0.00000 0.00566 0.00540 2.01165 A20 2.12264 -0.00014 0.00000 -0.00339 -0.00327 2.11938 A21 2.15427 -0.00033 0.00000 -0.00226 -0.00213 2.15214 A22 2.15532 0.00001 0.00000 0.00057 0.00057 2.15590 A23 2.15494 -0.00001 0.00000 -0.00052 -0.00052 2.15442 A24 1.97292 0.00000 0.00000 -0.00005 -0.00005 1.97287 A25 2.15850 0.00000 0.00000 -0.00001 -0.00001 2.15849 A26 2.15383 -0.00001 0.00000 0.00010 0.00010 2.15393 A27 1.97078 0.00001 0.00000 -0.00008 -0.00008 1.97070 A28 2.09717 -0.00728 0.00000 -0.02014 -0.02014 2.07703 A29 2.23950 0.00038 0.00000 0.00757 0.00757 2.24707 D1 -0.04490 -0.00024 0.00000 0.00543 0.00545 -0.03945 D2 -3.03973 -0.00016 0.00000 -0.00797 -0.00796 -3.04769 D3 -2.78696 0.00021 0.00000 -0.02574 -0.02576 -2.81272 D4 0.50139 0.00029 0.00000 -0.03913 -0.03918 0.46222 D5 -0.44407 -0.00038 0.00000 0.04128 0.04133 -0.40274 D6 2.69058 -0.00007 0.00000 0.04174 0.04177 2.73235 D7 3.08382 0.00006 0.00000 0.01106 0.01107 3.09489 D8 -0.06471 0.00038 0.00000 0.01152 0.01152 -0.05320 D9 2.90227 -0.00035 0.00000 0.01657 0.01660 2.91887 D10 -0.06572 -0.00025 0.00000 -0.00230 -0.00231 -0.06803 D11 -0.55439 0.00011 0.00000 0.04740 0.04752 -0.50687 D12 2.76080 0.00022 0.00000 0.02853 0.02861 2.78941 D13 1.13155 -0.00177 0.00000 0.02463 0.02456 1.15611 D14 -1.83644 -0.00166 0.00000 0.00575 0.00565 -1.83079 D15 0.57533 -0.00014 0.00000 -0.04217 -0.04227 0.53306 D16 -2.54910 -0.00045 0.00000 -0.03899 -0.03906 -2.58816 D17 -2.86891 0.00023 0.00000 -0.01247 -0.01250 -2.88141 D18 0.28985 -0.00007 0.00000 -0.00929 -0.00929 0.28056 D19 -1.18347 0.00214 0.00000 -0.00915 -0.00914 -1.19260 D20 1.97529 0.00183 0.00000 -0.00597 -0.00593 1.96936 D21 -0.87446 -0.00092 0.00000 -0.03110 -0.03111 -0.90557 D22 -3.01743 -0.00059 0.00000 -0.02620 -0.02621 -3.04364 D23 1.21286 -0.00050 0.00000 -0.02305 -0.02303 1.18983 D24 0.01063 -0.00043 0.00000 -0.00732 -0.00730 0.00333 D25 2.98000 -0.00048 0.00000 0.01201 0.01199 2.99198 D26 -2.98559 -0.00036 0.00000 -0.02087 -0.02085 -3.00644 D27 -0.01622 -0.00040 0.00000 -0.00154 -0.00156 -0.01778 D28 -0.07725 0.00033 0.00000 -0.00140 -0.00140 -0.07866 D29 3.07142 0.00000 0.00000 -0.00187 -0.00185 3.06957 D30 3.04650 0.00065 0.00000 -0.00468 -0.00470 3.04180 D31 -0.08801 0.00032 0.00000 -0.00514 -0.00515 -0.09316 D32 3.10955 0.00023 0.00000 -0.00024 -0.00025 3.10930 D33 -0.02755 0.00019 0.00000 -0.00181 -0.00181 -0.02936 D34 -0.01325 -0.00010 0.00000 0.00316 0.00317 -0.01008 D35 3.13284 -0.00014 0.00000 0.00160 0.00160 3.13444 D36 -3.13397 -0.00023 0.00000 -0.00111 -0.00110 -3.13507 D37 -0.00632 -0.00018 0.00000 -0.00010 -0.00009 -0.00641 D38 0.00008 0.00012 0.00000 -0.00059 -0.00060 -0.00051 D39 3.12773 0.00017 0.00000 0.00043 0.00042 3.12815 D40 1.83585 -0.00066 0.00000 0.02225 0.02225 1.85809 Item Value Threshold Converged? Maximum Force 0.007280 0.000450 NO RMS Force 0.001508 0.000300 NO Maximum Displacement 0.093328 0.001800 NO RMS Displacement 0.022379 0.001200 NO Predicted change in Energy= 1.976991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.142052 1.108288 -0.056068 2 6 0 -3.041979 -1.220692 -1.226221 3 6 0 -1.801032 -0.112720 0.506494 4 1 0 -1.081898 -0.162001 1.326692 5 6 0 -2.258911 -1.311976 -0.084410 6 1 0 -1.884367 -2.268816 0.265415 7 1 0 -3.251700 -2.098516 -1.840312 8 1 0 -1.718515 2.030818 0.345608 9 6 0 -3.899668 -0.022717 -1.436918 10 6 0 -3.380643 1.242810 -0.850959 11 6 0 -5.063677 -0.122882 -2.092875 12 1 0 -5.735787 0.709818 -2.246992 13 1 0 -5.428843 -1.045916 -2.520482 14 6 0 -3.982147 2.430793 -1.013202 15 1 0 -4.889776 2.569467 -1.580577 16 1 0 -3.613774 3.347679 -0.579026 17 8 0 -1.668056 -0.486897 -2.407924 18 16 0 -0.919593 0.703016 -1.978109 19 8 0 0.432729 0.793623 -1.524301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.757403 0.000000 3 C 1.386951 2.402052 0.000000 4 H 2.156290 3.388231 1.091928 0.000000 5 C 2.423249 1.387537 1.413165 2.167721 0.000000 6 H 3.402144 2.159539 2.171131 2.491773 1.085451 7 H 3.833853 1.091634 3.399311 4.299772 2.165055 8 H 1.091691 3.846364 2.151151 2.485209 3.413388 9 C 2.505022 1.488344 2.861682 3.949275 2.486674 10 C 1.477855 2.514828 2.485018 3.464085 2.893581 11 C 3.768322 2.458361 4.171531 5.248765 3.648915 12 H 4.227749 3.467772 4.872428 5.932114 4.566517 13 H 4.638634 2.720804 4.816062 5.871796 4.006707 14 C 2.459893 3.776591 3.679158 4.539728 4.223804 15 H 3.465423 4.231457 4.592421 5.514804 4.921947 16 H 2.730261 4.649282 4.054473 4.728637 4.877775 17 O 2.881061 1.955133 2.941347 3.794271 2.535465 18 S 2.313632 2.961505 2.759640 3.419986 3.072468 19 O 2.980641 4.027395 3.152028 3.366820 3.708337 6 7 8 9 10 6 H 0.000000 7 H 2.516483 0.000000 8 H 4.303579 4.917346 0.000000 9 C 3.464727 2.211680 3.485948 0.000000 10 C 3.977015 3.487105 2.194401 1.488051 0.000000 11 C 4.502730 2.692615 4.666340 1.339862 2.498014 12 H 5.478859 3.771315 4.960352 2.136390 2.789210 13 H 4.671190 2.512081 5.607789 2.135280 3.495812 14 C 5.303006 4.661792 2.670276 2.491195 1.341430 15 H 5.987416 4.953869 3.749297 2.778556 2.137719 16 H 5.937082 5.602051 2.486177 3.489597 2.135128 17 O 3.220057 2.329684 3.731403 2.477581 2.889461 18 S 3.846553 3.647778 2.793026 3.114550 2.760183 19 O 4.236809 4.694608 3.107259 4.409502 3.898328 11 12 13 14 15 11 C 0.000000 12 H 1.081145 0.000000 13 H 1.080827 1.803224 0.000000 14 C 2.976014 2.749409 4.056148 0.000000 15 H 2.746167 2.148985 3.774257 1.079322 0.000000 16 H 4.054473 3.774038 5.134921 1.079299 1.799139 17 O 3.429579 4.243167 3.803774 3.976580 4.517228 18 S 4.227140 4.823698 4.866854 3.646298 4.404999 19 O 5.601226 6.211271 6.223689 4.736314 5.611225 16 17 18 19 16 H 0.000000 17 O 4.672758 0.000000 18 S 4.026200 1.469976 0.000000 19 O 4.877595 2.614157 1.429310 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 0.203397 0.813900 1.141366 2 6 0 -0.687674 -1.554449 0.045837 3 6 0 0.566875 -0.388257 1.729866 4 1 0 1.298968 -0.408301 2.539770 5 6 0 0.113732 -1.607423 1.177296 6 1 0 0.504466 -2.550673 1.545819 7 1 0 -0.896723 -2.450181 -0.542065 8 1 0 0.622470 1.751158 1.512467 9 6 0 -1.562089 -0.371864 -0.182323 10 6 0 -1.048644 0.914091 0.362642 11 6 0 -2.734763 -0.501838 -0.817281 12 1 0 -3.418603 0.319131 -0.982351 13 1 0 -3.095866 -1.439630 -1.215197 14 6 0 -1.666066 2.090767 0.179186 15 1 0 -2.583778 2.204660 -0.377383 16 1 0 -1.301587 3.022619 0.583777 17 8 0 0.659581 -0.836515 -1.175645 18 16 0 1.400900 0.372326 -0.788373 19 8 0 2.758874 0.489569 -0.358156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5557348 0.9413999 0.8581650 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 347.6259104221 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: "H:\Transition structures\Extension_endo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.010519 0.000587 0.003855 Ang= -1.29 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) = 0.642906473666E-02 A.U. after 15 cycles NFock= 14 Conv=0.78D-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 -0.000568754 -0.000457343 0.000633042 2 6 -0.000636857 -0.000579714 0.001440062 3 6 0.000007504 0.001004613 -0.000023665 4 1 0.000109804 -0.000018339 -0.000061326 5 6 -0.000703023 -0.000308447 -0.000884617 6 1 0.000125352 -0.000005109 -0.000115940 7 1 0.000182201 0.000177050 -0.000065030 8 1 0.000069873 -0.000038254 -0.000110586 9 6 0.000558362 -0.000030183 -0.000024756 10 6 0.000114146 -0.000061431 0.000008092 11 6 0.000003708 -0.000028797 -0.000096723 12 1 -0.000010612 0.000003084 0.000014488 13 1 -0.000001409 -0.000003548 -0.000013030 14 6 -0.000000797 0.000043178 -0.000030784 15 1 0.000001616 0.000003379 0.000007750 16 1 -0.000001823 -0.000000506 -0.000004354 17 8 0.000641903 0.001020590 -0.000176840 18 16 0.000052497 -0.000733269 -0.000303080 19 8 0.000056307 0.000013045 -0.000192702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440062 RMS 0.000392132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001709234 RMS 0.000298045 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05599 0.00197 0.00787 0.01068 0.01340 Eigenvalues --- 0.01708 0.01823 0.01937 0.01991 0.02115 Eigenvalues --- 0.02430 0.02855 0.03979 0.04405 0.04495 Eigenvalues --- 0.04606 0.06793 0.07878 0.08528 0.08576 Eigenvalues --- 0.08747 0.10182 0.10495 0.10691 0.10804 Eigenvalues --- 0.10940 0.13780 0.13933 0.14874 0.15536 Eigenvalues --- 0.17910 0.18977 0.25998 0.26331 0.26851 Eigenvalues --- 0.26931 0.27263 0.27931 0.27946 0.28090 Eigenvalues --- 0.31564 0.36993 0.37809 0.39131 0.45928 Eigenvalues --- 0.49661 0.57279 0.60620 0.72902 0.75573 Eigenvalues --- 0.77097 Eigenvectors required to have negative eigenvalues: R7 D4 D5 D11 D15 1 -0.76190 0.20750 -0.20173 -0.18691 0.17597 D3 R18 D6 D12 D16 1 0.17434 0.17120 -0.17073 -0.15565 0.14699 RFO step: Lambda0=4.422549195D-05 Lambda=-2.13915053D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00549342 RMS(Int)= 0.00001879 Iteration 2 RMS(Cart)= 0.00002899 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62096 -0.00056 0.00000 0.00189 0.00189 2.62285 R2 2.06300 -0.00005 0.00000 0.00003 0.00003 2.06302 R3 2.79274 -0.00029 0.00000 -0.00004 -0.00004 2.79270 R4 2.62207 -0.00086 0.00000 0.00182 0.00182 2.62389 R5 2.06289 -0.00014 0.00000 -0.00014 -0.00014 2.06275 R6 2.81256 -0.00023 0.00000 0.00044 0.00044 2.81300 R7 3.69467 0.00105 0.00000 -0.02205 -0.02205 3.67261 R8 2.06344 0.00003 0.00000 0.00007 0.00007 2.06351 R9 2.67050 0.00060 0.00000 -0.00201 -0.00201 2.66849 R10 2.05120 0.00001 0.00000 -0.00006 -0.00006 2.05115 R11 2.81201 -0.00012 0.00000 -0.00010 -0.00010 2.81191 R12 2.53197 0.00006 0.00000 -0.00003 -0.00003 2.53195 R13 2.53493 0.00004 0.00000 -0.00008 -0.00008 2.53486 R14 2.04307 0.00001 0.00000 0.00005 0.00005 2.04312 R15 2.04247 0.00001 0.00000 0.00000 0.00000 2.04247 R16 2.03962 0.00000 0.00000 -0.00004 -0.00004 2.03959 R17 2.03958 0.00000 0.00000 -0.00003 -0.00003 2.03955 R18 2.77785 -0.00067 0.00000 0.00263 0.00263 2.78049 R19 2.70100 -0.00001 0.00000 0.00067 0.00067 2.70167 A1 2.09360 -0.00001 0.00000 -0.00086 -0.00086 2.09274 A2 2.09945 0.00008 0.00000 -0.00111 -0.00112 2.09832 A3 2.03324 0.00000 0.00000 -0.00016 -0.00017 2.03307 A4 2.11582 0.00013 0.00000 -0.00026 -0.00026 2.11556 A5 2.08825 -0.00005 0.00000 -0.00079 -0.00079 2.08746 A6 1.69660 0.00024 0.00000 0.00411 0.00411 1.70071 A7 2.04531 -0.00006 0.00000 0.00044 0.00044 2.04575 A8 1.66775 -0.00046 0.00000 -0.00058 -0.00058 1.66717 A9 1.58810 0.00013 0.00000 -0.00146 -0.00145 1.58665 A10 2.10173 0.00002 0.00000 -0.00031 -0.00031 2.10142 A11 2.09189 0.00000 0.00000 -0.00085 -0.00085 2.09103 A12 2.08194 -0.00001 0.00000 0.00086 0.00086 2.08280 A13 2.06135 0.00000 0.00000 -0.00088 -0.00089 2.06047 A14 2.11524 -0.00005 0.00000 -0.00067 -0.00067 2.11457 A15 2.09615 0.00006 0.00000 0.00113 0.00113 2.09728 A16 2.01285 0.00024 0.00000 -0.00063 -0.00064 2.01221 A17 2.10571 -0.00016 0.00000 0.00012 0.00012 2.10584 A18 2.16443 -0.00008 0.00000 0.00056 0.00056 2.16499 A19 2.01165 -0.00014 0.00000 -0.00088 -0.00089 2.01076 A20 2.11938 0.00006 0.00000 0.00054 0.00054 2.11992 A21 2.15214 0.00008 0.00000 0.00035 0.00035 2.15249 A22 2.15590 -0.00001 0.00000 -0.00013 -0.00013 2.15577 A23 2.15442 0.00001 0.00000 0.00012 0.00012 2.15454 A24 1.97287 0.00000 0.00000 0.00001 0.00001 1.97288 A25 2.15849 0.00000 0.00000 0.00002 0.00002 2.15850 A26 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A27 1.97070 -0.00001 0.00000 -0.00002 -0.00002 1.97068 A28 2.07703 0.00171 0.00000 0.00399 0.00399 2.08102 A29 2.24707 -0.00004 0.00000 -0.00212 -0.00212 2.24495 D1 -0.03945 0.00007 0.00000 -0.00197 -0.00197 -0.04141 D2 -3.04769 0.00004 0.00000 0.00053 0.00053 -3.04716 D3 -2.81272 -0.00015 0.00000 0.00470 0.00469 -2.80803 D4 0.46222 -0.00018 0.00000 0.00720 0.00719 0.46941 D5 -0.40274 0.00016 0.00000 -0.00949 -0.00949 -0.41223 D6 2.73235 0.00013 0.00000 -0.00817 -0.00817 2.72419 D7 3.09489 -0.00005 0.00000 -0.00292 -0.00292 3.09197 D8 -0.05320 -0.00008 0.00000 -0.00159 -0.00159 -0.05479 D9 2.91887 0.00006 0.00000 -0.00327 -0.00327 2.91560 D10 -0.06803 0.00002 0.00000 -0.00027 -0.00027 -0.06830 D11 -0.50687 0.00014 0.00000 -0.00571 -0.00571 -0.51259 D12 2.78941 0.00009 0.00000 -0.00271 -0.00271 2.78670 D13 1.15611 0.00042 0.00000 -0.00515 -0.00515 1.15096 D14 -1.83079 0.00038 0.00000 -0.00215 -0.00215 -1.83294 D15 0.53306 -0.00010 0.00000 0.00297 0.00297 0.53603 D16 -2.58816 -0.00004 0.00000 0.00062 0.00062 -2.58754 D17 -2.88141 0.00000 0.00000 0.00052 0.00052 -2.88089 D18 0.28056 0.00006 0.00000 -0.00182 -0.00182 0.27873 D19 -1.19260 -0.00045 0.00000 -0.00086 -0.00086 -1.19346 D20 1.96936 -0.00039 0.00000 -0.00320 -0.00320 1.96616 D21 -0.90557 0.00031 0.00000 0.00997 0.00997 -0.89560 D22 -3.04364 0.00023 0.00000 0.00956 0.00956 -3.03409 D23 1.18983 0.00031 0.00000 0.00933 0.00932 1.19916 D24 0.00333 0.00008 0.00000 0.00065 0.00065 0.00398 D25 2.99198 0.00012 0.00000 -0.00248 -0.00248 2.98950 D26 -3.00644 0.00005 0.00000 0.00321 0.00321 -3.00322 D27 -0.01778 0.00008 0.00000 0.00008 0.00008 -0.01770 D28 -0.07866 -0.00002 0.00000 0.00437 0.00437 -0.07429 D29 3.06957 0.00001 0.00000 0.00302 0.00302 3.07259 D30 3.04180 -0.00009 0.00000 0.00680 0.00680 3.04859 D31 -0.09316 -0.00005 0.00000 0.00545 0.00545 -0.08772 D32 3.10930 -0.00005 0.00000 0.00156 0.00156 3.11085 D33 -0.02936 -0.00004 0.00000 0.00167 0.00167 -0.02769 D34 -0.01008 0.00002 0.00000 -0.00099 -0.00099 -0.01107 D35 3.13444 0.00002 0.00000 -0.00088 -0.00088 3.13357 D36 -3.13507 0.00002 0.00000 -0.00058 -0.00058 -3.13566 D37 -0.00641 0.00002 0.00000 -0.00089 -0.00089 -0.00729 D38 -0.00051 -0.00001 0.00000 0.00085 0.00085 0.00033 D39 3.12815 -0.00001 0.00000 0.00054 0.00054 3.12870 D40 1.85809 0.00042 0.00000 -0.00322 -0.00322 1.85487 Item Value Threshold Converged? Maximum Force 0.001709 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.027212 0.001800 NO RMS Displacement 0.005496 0.001200 NO Predicted change in Energy= 1.142886D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139594 1.109572 -0.061199 2 6 0 -3.039545 -1.218771 -1.227357 3 6 0 -1.800611 -0.111027 0.505935 4 1 0 -1.081186 -0.158568 1.326029 5 6 0 -2.258898 -1.309985 -0.082713 6 1 0 -1.885437 -2.267065 0.267519 7 1 0 -3.247135 -2.096685 -1.841912 8 1 0 -1.714948 2.032305 0.338877 9 6 0 -3.899285 -0.021903 -1.437625 10 6 0 -3.381569 1.243707 -0.850819 11 6 0 -5.061848 -0.123004 -2.095971 12 1 0 -5.734464 0.709155 -2.250988 13 1 0 -5.425313 -1.046189 -2.524706 14 6 0 -3.985817 2.430786 -1.009093 15 1 0 -4.895644 2.568681 -1.573090 16 1 0 -3.617803 3.347610 -0.574525 17 8 0 -1.677273 -0.485135 -2.403384 18 16 0 -0.919410 0.700473 -1.973377 19 8 0 0.436091 0.779223 -1.525769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755180 0.000000 3 C 1.387953 2.401324 0.000000 4 H 2.157037 3.388064 1.091964 0.000000 5 C 2.422592 1.388502 1.412102 2.167330 0.000000 6 H 3.402107 2.159986 2.170838 2.492594 1.085421 7 H 3.831145 1.091560 3.398184 4.299242 2.165708 8 H 1.091705 3.844104 2.151538 2.485165 3.412406 9 C 2.504256 1.488576 2.861783 3.949449 2.487129 10 C 1.477834 2.514470 2.485058 3.463640 2.893392 11 C 3.768171 2.458639 4.172017 5.249478 3.649473 12 H 4.228310 3.468042 4.873246 5.933043 4.567045 13 H 4.638117 2.721175 4.816407 5.872604 4.007381 14 C 2.460213 3.776551 3.678485 4.538109 4.223008 15 H 3.465635 4.231953 4.591559 5.512973 4.921148 16 H 2.730827 4.648915 4.053609 4.726501 4.876647 17 O 2.871005 1.943463 2.935866 3.790843 2.530648 18 S 2.304916 2.955506 2.753549 3.413239 3.067699 19 O 2.981317 4.020084 3.150111 3.363679 3.702724 6 7 8 9 10 6 H 0.000000 7 H 2.516535 0.000000 8 H 4.303340 4.914467 0.000000 9 C 3.464658 2.212118 3.485263 0.000000 10 C 3.976759 3.486912 2.194285 1.487999 0.000000 11 C 4.502518 2.693166 4.666431 1.339848 2.498328 12 H 5.478666 3.771855 4.961314 2.136326 2.789684 13 H 4.670951 2.512810 5.607498 2.135338 3.496056 14 C 5.301994 4.662321 2.670703 2.491348 1.341389 15 H 5.986119 4.955349 3.749686 2.778886 2.137675 16 H 5.935882 5.602143 2.487003 3.489670 2.135077 17 O 3.217504 2.318795 3.722757 2.466701 2.881663 18 S 3.842018 3.641384 2.784453 3.112638 2.759976 19 O 4.229095 4.683689 3.110320 4.409655 3.904591 11 12 13 14 15 11 C 0.000000 12 H 1.081172 0.000000 13 H 1.080828 1.803255 0.000000 14 C 2.976742 2.750288 4.056918 0.000000 15 H 2.747034 2.149651 3.775368 1.079302 0.000000 16 H 4.055272 3.775213 5.135734 1.079282 1.799095 17 O 3.417747 4.232063 3.791742 3.971905 4.513657 18 S 4.225274 4.823058 4.863945 3.650573 4.411448 19 O 5.600578 6.213421 6.219812 4.748462 5.624215 16 17 18 19 16 H 0.000000 17 O 4.669081 0.000000 18 S 4.030564 1.471370 0.000000 19 O 4.892395 2.614406 1.429663 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 0.204602 0.822139 1.131183 2 6 0 -0.679346 -1.553835 0.052108 3 6 0 0.571273 -0.375369 1.729465 4 1 0 1.304804 -0.387178 2.538278 5 6 0 0.121421 -1.598414 1.185565 6 1 0 0.515002 -2.538728 1.558447 7 1 0 -0.883828 -2.453172 -0.531745 8 1 0 0.621861 1.762827 1.495630 9 6 0 -1.560381 -0.376641 -0.179948 10 6 0 -1.052150 0.913826 0.359067 11 6 0 -2.732024 -0.514858 -0.815039 12 1 0 -3.419573 0.302263 -0.983927 13 1 0 -3.088586 -1.455989 -1.209154 14 6 0 -1.676749 2.086556 0.174929 15 1 0 -2.597758 2.193776 -0.377464 16 1 0 -1.315446 3.021575 0.574990 17 8 0 0.652072 -0.836992 -1.168756 18 16 0 1.399000 0.372188 -0.788086 19 8 0 2.760382 0.484390 -0.366201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5597487 0.9419024 0.8586740 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 347.7606569151 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: "H:\Transition structures\Extension_endo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002535 -0.000614 -0.001291 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644090461986E-02 A.U. after 15 cycles NFock= 14 Conv=0.27D-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 0.000021128 0.000068404 -0.000033302 2 6 -0.000068556 0.000008664 -0.000056898 3 6 0.000006058 -0.000117155 0.000054114 4 1 0.000007103 -0.000005734 -0.000001796 5 6 0.000035844 0.000030311 0.000052793 6 1 0.000015385 -0.000003230 -0.000008685 7 1 0.000005762 0.000017930 -0.000003769 8 1 -0.000002402 0.000007545 0.000005739 9 6 0.000028701 -0.000000375 0.000048243 10 6 -0.000019747 -0.000006023 -0.000021460 11 6 0.000005785 0.000004659 -0.000020023 12 1 -0.000000173 0.000000288 -0.000002408 13 1 -0.000000864 -0.000000089 0.000000252 14 6 0.000004289 0.000002461 -0.000005297 15 1 -0.000000448 0.000001055 -0.000000929 16 1 0.000000131 0.000000766 -0.000000087 17 8 -0.000032544 -0.000128817 0.000001071 18 16 0.000010833 0.000115578 -0.000045501 19 8 -0.000016284 0.000003762 0.000037944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128817 RMS 0.000036581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091145 RMS 0.000028010 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05663 0.00156 0.00858 0.01069 0.01371 Eigenvalues --- 0.01704 0.01817 0.01934 0.01991 0.02121 Eigenvalues --- 0.02459 0.02854 0.03972 0.04413 0.04519 Eigenvalues --- 0.04718 0.06805 0.07916 0.08528 0.08579 Eigenvalues --- 0.08755 0.10190 0.10494 0.10691 0.10805 Eigenvalues --- 0.10937 0.13781 0.13941 0.14874 0.15538 Eigenvalues --- 0.17911 0.19001 0.25998 0.26339 0.26851 Eigenvalues --- 0.26931 0.27264 0.27932 0.27946 0.28091 Eigenvalues --- 0.32179 0.36995 0.37811 0.39132 0.45930 Eigenvalues --- 0.49656 0.57274 0.60689 0.72874 0.75573 Eigenvalues --- 0.77096 Eigenvectors required to have negative eigenvalues: R7 D4 D5 D11 D6 1 -0.76666 0.20667 -0.20481 -0.18734 -0.17428 D15 R18 D3 D12 D16 1 0.17269 0.17177 0.16780 -0.14754 0.14022 RFO step: Lambda0=4.695457207D-08 Lambda=-7.73690865D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00223548 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62285 0.00009 0.00000 0.00004 0.00004 2.62290 R2 2.06302 0.00001 0.00000 0.00000 0.00000 2.06303 R3 2.79270 0.00004 0.00000 -0.00002 -0.00002 2.79268 R4 2.62389 0.00007 0.00000 -0.00001 -0.00001 2.62388 R5 2.06275 -0.00001 0.00000 -0.00005 -0.00005 2.06270 R6 2.81300 -0.00002 0.00000 -0.00008 -0.00008 2.81292 R7 3.67261 -0.00003 0.00000 0.00041 0.00041 3.67303 R8 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 R9 2.66849 -0.00004 0.00000 0.00002 0.00002 2.66851 R10 2.05115 0.00001 0.00000 0.00004 0.00004 2.05119 R11 2.81191 0.00001 0.00000 -0.00004 -0.00004 2.81187 R12 2.53195 0.00001 0.00000 0.00005 0.00005 2.53199 R13 2.53486 0.00000 0.00000 0.00001 0.00001 2.53487 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04247 0.00000 0.00000 0.00001 0.00001 2.04248 R16 2.03959 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00001 0.00001 2.03956 R18 2.78049 0.00009 0.00000 0.00009 0.00009 2.78058 R19 2.70167 0.00000 0.00000 0.00001 0.00001 2.70168 A1 2.09274 0.00000 0.00000 0.00005 0.00005 2.09278 A2 2.09832 0.00000 0.00000 -0.00011 -0.00011 2.09821 A3 2.03307 0.00000 0.00000 0.00006 0.00006 2.03314 A4 2.11556 -0.00002 0.00000 -0.00001 -0.00001 2.11555 A5 2.08746 0.00000 0.00000 0.00025 0.00025 2.08771 A6 1.70071 0.00003 0.00000 -0.00028 -0.00028 1.70044 A7 2.04575 0.00002 0.00000 0.00001 0.00001 2.04576 A8 1.66717 0.00000 0.00000 -0.00053 -0.00053 1.66664 A9 1.58665 -0.00005 0.00000 -0.00005 -0.00005 1.58660 A10 2.10142 0.00002 0.00000 0.00005 0.00005 2.10147 A11 2.09103 -0.00003 0.00000 -0.00008 -0.00008 2.09095 A12 2.08280 0.00001 0.00000 -0.00001 -0.00001 2.08279 A13 2.06047 0.00003 0.00000 0.00008 0.00008 2.06055 A14 2.11457 -0.00001 0.00000 -0.00011 -0.00011 2.11446 A15 2.09728 -0.00002 0.00000 -0.00006 -0.00006 2.09722 A16 2.01221 -0.00001 0.00000 0.00015 0.00015 2.01235 A17 2.10584 0.00000 0.00000 -0.00006 -0.00006 2.10577 A18 2.16499 0.00000 0.00000 -0.00007 -0.00007 2.16492 A19 2.01076 0.00001 0.00000 0.00000 0.00000 2.01076 A20 2.11992 -0.00001 0.00000 -0.00005 -0.00005 2.11987 A21 2.15249 0.00000 0.00000 0.00005 0.00005 2.15254 A22 2.15577 0.00000 0.00000 0.00002 0.00002 2.15578 A23 2.15454 0.00000 0.00000 -0.00001 -0.00001 2.15452 A24 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 A25 2.15850 0.00000 0.00000 0.00004 0.00004 2.15854 A26 2.15393 0.00000 0.00000 -0.00003 -0.00003 2.15390 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.08102 -0.00007 0.00000 -0.00012 -0.00012 2.08090 A29 2.24495 0.00003 0.00000 0.00001 0.00001 2.24496 D1 -0.04141 -0.00001 0.00000 -0.00021 -0.00021 -0.04162 D2 -3.04716 0.00000 0.00000 0.00016 0.00016 -3.04700 D3 -2.80803 -0.00001 0.00000 -0.00022 -0.00022 -2.80825 D4 0.46941 0.00000 0.00000 0.00014 0.00014 0.46955 D5 -0.41223 0.00000 0.00000 -0.00179 -0.00179 -0.41402 D6 2.72419 0.00001 0.00000 -0.00196 -0.00196 2.72223 D7 3.09197 0.00000 0.00000 -0.00181 -0.00181 3.09017 D8 -0.05479 0.00000 0.00000 -0.00197 -0.00197 -0.05676 D9 2.91560 -0.00001 0.00000 -0.00058 -0.00058 2.91502 D10 -0.06830 0.00000 0.00000 0.00005 0.00005 -0.06826 D11 -0.51259 0.00001 0.00000 0.00041 0.00041 -0.51218 D12 2.78670 0.00002 0.00000 0.00103 0.00103 2.78773 D13 1.15096 -0.00003 0.00000 0.00023 0.00023 1.15119 D14 -1.83294 -0.00002 0.00000 0.00086 0.00086 -1.83208 D15 0.53603 0.00000 0.00000 -0.00204 -0.00204 0.53399 D16 -2.58754 -0.00001 0.00000 -0.00295 -0.00295 -2.59049 D17 -2.88089 0.00001 0.00000 -0.00109 -0.00109 -2.88198 D18 0.27873 0.00000 0.00000 -0.00201 -0.00201 0.27672 D19 -1.19346 -0.00001 0.00000 -0.00172 -0.00172 -1.19518 D20 1.96616 -0.00002 0.00000 -0.00263 -0.00263 1.96353 D21 -0.89560 -0.00008 0.00000 -0.00322 -0.00322 -0.89883 D22 -3.03409 -0.00007 0.00000 -0.00304 -0.00304 -3.03713 D23 1.19916 -0.00009 0.00000 -0.00301 -0.00301 1.19615 D24 0.00398 -0.00002 0.00000 0.00053 0.00053 0.00451 D25 2.98950 -0.00003 0.00000 -0.00009 -0.00009 2.98941 D26 -3.00322 0.00000 0.00000 0.00089 0.00089 -3.00233 D27 -0.01770 -0.00001 0.00000 0.00027 0.00027 -0.01743 D28 -0.07429 -0.00001 0.00000 0.00258 0.00258 -0.07170 D29 3.07259 -0.00001 0.00000 0.00275 0.00275 3.07534 D30 3.04859 0.00000 0.00000 0.00353 0.00353 3.05212 D31 -0.08772 0.00000 0.00000 0.00370 0.00370 -0.08402 D32 3.11085 0.00001 0.00000 0.00068 0.00068 3.11153 D33 -0.02769 0.00001 0.00000 0.00075 0.00075 -0.02694 D34 -0.01107 0.00000 0.00000 -0.00032 -0.00032 -0.01139 D35 3.13357 0.00000 0.00000 -0.00025 -0.00025 3.13332 D36 -3.13566 0.00000 0.00000 0.00028 0.00028 -3.13538 D37 -0.00729 0.00000 0.00000 0.00021 0.00021 -0.00708 D38 0.00033 0.00000 0.00000 0.00010 0.00010 0.00043 D39 3.12870 0.00000 0.00000 0.00003 0.00003 3.12873 D40 1.85487 -0.00008 0.00000 0.00083 0.00083 1.85570 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.007688 0.001800 NO RMS Displacement 0.002236 0.001200 NO Predicted change in Energy=-3.633689D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.138900 1.109560 -0.061667 2 6 0 -3.040408 -1.219233 -1.225777 3 6 0 -1.800063 -0.110791 0.506147 4 1 0 -1.079768 -0.158143 1.325487 5 6 0 -2.259451 -1.309924 -0.081309 6 1 0 -1.886119 -2.266943 0.269293 7 1 0 -3.248368 -2.097463 -1.839709 8 1 0 -1.713401 2.032407 0.337241 9 6 0 -3.899066 -0.021891 -1.437454 10 6 0 -3.381543 1.243583 -0.850234 11 6 0 -5.060283 -0.122257 -2.098331 12 1 0 -5.731915 0.710380 -2.255057 13 1 0 -5.423557 -1.045293 -2.527554 14 6 0 -3.986568 2.430464 -1.007077 15 1 0 -4.897033 2.568314 -1.570049 16 1 0 -3.618591 3.347154 -0.572185 17 8 0 -1.677375 -0.488012 -2.402788 18 16 0 -0.921223 0.699775 -1.975625 19 8 0 0.433944 0.781493 -1.527520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755204 0.000000 3 C 1.387977 2.401387 0.000000 4 H 2.157088 3.388063 1.091964 0.000000 5 C 2.422565 1.388498 1.412112 2.167332 0.000000 6 H 3.402089 2.159934 2.170829 2.492546 1.085443 7 H 3.831103 1.091534 3.398160 4.299100 2.165675 8 H 1.091707 3.844104 2.151590 2.485283 3.412408 9 C 2.504227 1.488533 2.862045 3.949791 2.487267 10 C 1.477824 2.514532 2.484991 3.463636 2.893223 11 C 3.768269 2.458578 4.172826 5.250555 3.650150 12 H 4.228482 3.468001 4.874221 5.934400 4.567802 13 H 4.638207 2.721081 4.817297 5.873795 4.008206 14 C 2.460175 3.776683 3.678128 4.537755 4.222615 15 H 3.465614 4.232150 4.591233 5.512641 4.920763 16 H 2.730740 4.649018 4.053052 4.725874 4.876125 17 O 2.871601 1.943682 2.935856 3.790249 2.530537 18 S 2.305189 2.955640 2.754736 3.414454 3.068905 19 O 2.979242 4.020582 3.150041 3.363612 3.704042 6 7 8 9 10 6 H 0.000000 7 H 2.516414 0.000000 8 H 4.303355 4.914373 0.000000 9 C 3.464853 2.212061 3.485228 0.000000 10 C 3.976611 3.487031 2.194320 1.487979 0.000000 11 C 4.503404 2.692835 4.666499 1.339872 2.498286 12 H 5.479685 3.771538 4.961473 2.136359 2.789638 13 H 4.672072 2.512298 5.607544 2.135356 3.496023 14 C 5.301570 4.662653 2.670754 2.491370 1.341394 15 H 5.985691 4.955833 3.749729 2.778971 2.137698 16 H 5.935287 5.602458 2.487039 3.489673 2.135067 17 O 3.216860 2.318493 3.723113 2.466790 2.883234 18 S 3.843449 3.641238 2.784386 3.110945 2.759603 19 O 4.231335 4.684578 3.106961 4.407779 3.902587 11 12 13 14 15 11 C 0.000000 12 H 1.081173 0.000000 13 H 1.080831 1.803254 0.000000 14 C 2.976589 2.749978 4.056806 0.000000 15 H 2.746799 2.148996 3.775208 1.079300 0.000000 16 H 4.055171 3.775020 5.135656 1.079286 1.799094 17 O 3.416218 4.230516 3.789461 3.974656 4.516723 18 S 4.221684 4.818812 4.860134 3.650987 4.411689 19 O 5.597243 6.209041 6.216715 4.746672 5.622620 16 17 18 19 16 H 0.000000 17 O 4.672038 0.000000 18 S 4.031632 1.471418 0.000000 19 O 4.890637 2.614461 1.429669 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 0.205326 0.822749 1.130733 2 6 0 -0.679573 -1.554143 0.054403 3 6 0 0.571833 -0.374223 1.730241 4 1 0 1.306001 -0.385464 2.538484 5 6 0 0.121190 -1.597679 1.187897 6 1 0 0.514654 -2.537737 1.561613 7 1 0 -0.884148 -2.454026 -0.528527 8 1 0 0.623211 1.763713 1.493751 9 6 0 -1.559627 -0.376691 -0.179778 10 6 0 -1.051875 0.913912 0.359307 11 6 0 -2.729788 -0.514607 -0.817711 12 1 0 -3.416436 0.302808 -0.988834 13 1 0 -3.085954 -1.455793 -1.212062 14 6 0 -1.677307 2.086334 0.176004 15 1 0 -2.598800 2.193219 -0.375644 16 1 0 -1.316252 3.021423 0.576138 17 8 0 0.652877 -0.840043 -1.167291 18 16 0 1.397773 0.371431 -0.789757 19 8 0 2.758657 0.486925 -0.367133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5584146 0.9422671 0.8591678 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 347.7645391391 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: "H:\Transition structures\Extension_endo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000311 -0.000030 -0.000095 Ang= 0.04 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) = 0.644071357635E-02 A.U. after 11 cycles NFock= 10 Conv=0.82D-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 -0.000021059 0.000039555 -0.000016494 2 6 -0.000021477 0.000002372 0.000004556 3 6 0.000012805 -0.000042461 -0.000012826 4 1 -0.000003925 -0.000000396 0.000003527 5 6 0.000035577 0.000005303 0.000006314 6 1 0.000001588 0.000000845 0.000001524 7 1 -0.000013251 -0.000003733 0.000003148 8 1 -0.000004121 0.000001571 0.000009817 9 6 0.000005612 0.000001180 0.000001118 10 6 -0.000021656 0.000003487 -0.000002019 11 6 -0.000000151 0.000000051 0.000003517 12 1 -0.000000183 0.000000435 -0.000000220 13 1 -0.000000014 -0.000000220 -0.000000429 14 6 0.000004192 0.000000000 -0.000009253 15 1 0.000000997 0.000000561 -0.000001365 16 1 -0.000000191 -0.000000231 0.000000506 17 8 -0.000010754 -0.000023512 -0.000037909 18 16 0.000010127 0.000013495 0.000065776 19 8 0.000025884 0.000001698 -0.000019289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065776 RMS 0.000016213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055400 RMS 0.000015126 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05410 0.00066 0.00899 0.01066 0.01359 Eigenvalues --- 0.01701 0.01808 0.01931 0.01991 0.02117 Eigenvalues --- 0.02533 0.02874 0.03940 0.04416 0.04524 Eigenvalues --- 0.04972 0.06815 0.07945 0.08528 0.08583 Eigenvalues --- 0.08809 0.10196 0.10496 0.10693 0.10806 Eigenvalues --- 0.10937 0.13783 0.14037 0.14874 0.15543 Eigenvalues --- 0.17913 0.19291 0.26000 0.26344 0.26851 Eigenvalues --- 0.26931 0.27264 0.27937 0.27948 0.28091 Eigenvalues --- 0.32650 0.36997 0.37822 0.39140 0.45934 Eigenvalues --- 0.49651 0.57276 0.60727 0.72832 0.75572 Eigenvalues --- 0.77092 Eigenvectors required to have negative eigenvalues: R7 D5 D4 D11 D6 1 -0.76953 -0.20848 0.20560 -0.18802 -0.17911 D15 R18 D3 D12 D16 1 0.16880 0.16804 0.16626 -0.14497 0.13546 RFO step: Lambda0=3.030214968D-14 Lambda=-1.70354818D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059350 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62290 0.00005 0.00000 0.00010 0.00010 2.62299 R2 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R3 2.79268 0.00000 0.00000 0.00002 0.00002 2.79271 R4 2.62388 0.00001 0.00000 0.00005 0.00005 2.62393 R5 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R6 2.81292 0.00001 0.00000 -0.00001 -0.00001 2.81291 R7 3.67303 0.00001 0.00000 -0.00012 -0.00012 3.67291 R8 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R9 2.66851 -0.00001 0.00000 -0.00008 -0.00008 2.66843 R10 2.05119 0.00000 0.00000 0.00000 0.00000 2.05118 R11 2.81187 -0.00001 0.00000 -0.00002 -0.00002 2.81185 R12 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53486 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78058 0.00004 0.00000 0.00013 0.00013 2.78071 R19 2.70168 0.00002 0.00000 0.00003 0.00003 2.70172 A1 2.09278 0.00000 0.00000 -0.00007 -0.00007 2.09271 A2 2.09821 0.00000 0.00000 0.00007 0.00007 2.09829 A3 2.03314 0.00000 0.00000 -0.00004 -0.00004 2.03310 A4 2.11555 0.00001 0.00000 0.00001 0.00001 2.11555 A5 2.08771 0.00001 0.00000 0.00002 0.00002 2.08773 A6 1.70044 -0.00004 0.00000 -0.00011 -0.00011 1.70032 A7 2.04576 -0.00002 0.00000 -0.00007 -0.00007 2.04569 A8 1.66664 0.00001 0.00000 0.00024 0.00024 1.66688 A9 1.58660 0.00003 0.00000 0.00003 0.00003 1.58662 A10 2.10147 0.00000 0.00000 -0.00005 -0.00005 2.10143 A11 2.09095 0.00001 0.00000 0.00004 0.00004 2.09099 A12 2.08279 -0.00001 0.00000 0.00002 0.00002 2.08281 A13 2.06055 -0.00002 0.00000 -0.00003 -0.00003 2.06052 A14 2.11446 0.00001 0.00000 0.00002 0.00002 2.11448 A15 2.09722 0.00001 0.00000 0.00004 0.00004 2.09725 A16 2.01235 0.00002 0.00000 0.00002 0.00002 2.01238 A17 2.10577 -0.00001 0.00000 -0.00001 -0.00001 2.10576 A18 2.16492 -0.00001 0.00000 -0.00002 -0.00001 2.16491 A19 2.01076 -0.00001 0.00000 -0.00004 -0.00004 2.01072 A20 2.11987 0.00001 0.00000 0.00002 0.00002 2.11989 A21 2.15254 0.00001 0.00000 0.00001 0.00001 2.15256 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15452 0.00000 0.00000 0.00001 0.00001 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15854 0.00000 0.00000 0.00000 0.00000 2.15854 A26 2.15390 0.00000 0.00000 0.00001 0.00001 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.08090 -0.00001 0.00000 -0.00012 -0.00012 2.08078 A29 2.24496 -0.00001 0.00000 -0.00010 -0.00010 2.24486 D1 -0.04162 0.00000 0.00000 -0.00007 -0.00007 -0.04169 D2 -3.04700 -0.00001 0.00000 -0.00021 -0.00021 -3.04721 D3 -2.80825 0.00000 0.00000 0.00005 0.00005 -2.80820 D4 0.46955 -0.00001 0.00000 -0.00009 -0.00009 0.46947 D5 -0.41402 0.00001 0.00000 0.00059 0.00059 -0.41343 D6 2.72223 0.00001 0.00000 0.00079 0.00079 2.72302 D7 3.09017 0.00001 0.00000 0.00072 0.00072 3.09089 D8 -0.05676 0.00001 0.00000 0.00092 0.00092 -0.05584 D9 2.91502 0.00001 0.00000 0.00038 0.00038 2.91540 D10 -0.06826 0.00000 0.00000 0.00021 0.00021 -0.06805 D11 -0.51218 0.00001 0.00000 0.00020 0.00020 -0.51198 D12 2.78773 0.00000 0.00000 0.00003 0.00003 2.78776 D13 1.15119 0.00002 0.00000 0.00017 0.00017 1.15136 D14 -1.83208 0.00001 0.00000 0.00000 0.00000 -1.83209 D15 0.53399 -0.00001 0.00000 0.00032 0.00032 0.53431 D16 -2.59049 -0.00001 0.00000 0.00030 0.00030 -2.59019 D17 -2.88198 0.00000 0.00000 0.00016 0.00016 -2.88182 D18 0.27672 0.00000 0.00000 0.00014 0.00014 0.27686 D19 -1.19518 0.00002 0.00000 0.00043 0.00043 -1.19474 D20 1.96353 0.00002 0.00000 0.00041 0.00041 1.96394 D21 -0.89883 0.00004 0.00000 0.00079 0.00079 -0.89804 D22 -3.03713 0.00003 0.00000 0.00076 0.00076 -3.03638 D23 1.19615 0.00005 0.00000 0.00080 0.00080 1.19695 D24 0.00451 0.00001 0.00000 -0.00030 -0.00030 0.00421 D25 2.98941 0.00001 0.00000 -0.00013 -0.00013 2.98928 D26 -3.00233 -0.00001 0.00000 -0.00044 -0.00044 -3.00277 D27 -0.01743 0.00000 0.00000 -0.00027 -0.00027 -0.01770 D28 -0.07170 0.00001 0.00000 -0.00066 -0.00066 -0.07237 D29 3.07534 0.00000 0.00000 -0.00087 -0.00087 3.07447 D30 3.05212 0.00001 0.00000 -0.00064 -0.00064 3.05148 D31 -0.08402 0.00000 0.00000 -0.00084 -0.00084 -0.08486 D32 3.11153 0.00000 0.00000 -0.00002 -0.00002 3.11151 D33 -0.02694 0.00000 0.00000 -0.00002 -0.00002 -0.02696 D34 -0.01139 0.00000 0.00000 -0.00004 -0.00004 -0.01144 D35 3.13332 0.00000 0.00000 -0.00004 -0.00004 3.13328 D36 -3.13538 0.00000 0.00000 -0.00018 -0.00018 -3.13556 D37 -0.00708 0.00000 0.00000 -0.00016 -0.00016 -0.00724 D38 0.00043 0.00000 0.00000 0.00004 0.00004 0.00047 D39 3.12873 0.00000 0.00000 0.00005 0.00005 3.12878 D40 1.85570 0.00006 0.00000 0.00028 0.00028 1.85598 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001676 0.001800 YES RMS Displacement 0.000593 0.001200 YES Predicted change in Energy=-8.517739D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.388 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4778 -DE/DX = 0.0 ! ! R4 R(2,5) 1.3885 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4885 -DE/DX = 0.0 ! ! R7 R(2,17) 1.9437 -DE/DX = 0.0 ! ! R8 R(3,4) 1.092 -DE/DX = 0.0 ! ! R9 R(3,5) 1.4121 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0854 -DE/DX = 0.0 ! ! R11 R(9,10) 1.488 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3399 -DE/DX = 0.0 ! ! R13 R(10,14) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0812 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0808 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0793 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4714 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(3,1,8) 119.9077 -DE/DX = 0.0 ! ! A2 A(3,1,10) 120.2188 -DE/DX = 0.0 ! ! A3 A(8,1,10) 116.4902 -DE/DX = 0.0 ! ! A4 A(5,2,7) 121.2119 -DE/DX = 0.0 ! ! A5 A(5,2,9) 119.6169 -DE/DX = 0.0 ! ! A6 A(5,2,17) 97.4279 -DE/DX = 0.0 ! ! A7 A(7,2,9) 117.2132 -DE/DX = 0.0 ! ! A8 A(7,2,17) 95.4914 -DE/DX = 0.0 ! ! A9 A(9,2,17) 90.9053 -DE/DX = 0.0 ! ! A10 A(1,3,4) 120.4055 -DE/DX = 0.0 ! ! A11 A(1,3,5) 119.8027 -DE/DX = 0.0 ! ! A12 A(4,3,5) 119.3351 -DE/DX = 0.0 ! ! A13 A(2,5,3) 118.0608 -DE/DX = 0.0 ! ! A14 A(2,5,6) 121.1496 -DE/DX = 0.0 ! ! A15 A(3,5,6) 120.1617 -DE/DX = 0.0 ! ! A16 A(2,9,10) 115.2992 -DE/DX = 0.0 ! ! A17 A(2,9,11) 120.6519 -DE/DX = 0.0 ! ! A18 A(10,9,11) 124.041 -DE/DX = 0.0 ! ! A19 A(1,10,9) 115.208 -DE/DX = 0.0 ! ! A20 A(1,10,14) 121.4596 -DE/DX = 0.0 ! ! A21 A(9,10,14) 123.3316 -DE/DX = 0.0 ! ! A22 A(9,11,12) 123.5172 -DE/DX = 0.0 ! ! A23 A(9,11,13) 123.4452 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.0374 -DE/DX = 0.0 ! ! A25 A(10,14,15) 123.6752 -DE/DX = 0.0 ! ! A26 A(10,14,16) 123.4095 -DE/DX = 0.0 ! ! A27 A(15,14,16) 112.9115 -DE/DX = 0.0 ! ! A28 A(2,17,18) 119.2265 -DE/DX = 0.0 ! ! A29 A(17,18,19) 128.6269 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -2.3847 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) -174.5803 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -160.901 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) 26.9035 -DE/DX = 0.0 ! ! D5 D(3,1,10,9) -23.7218 -DE/DX = 0.0 ! ! D6 D(3,1,10,14) 155.9723 -DE/DX = 0.0 ! ! D7 D(8,1,10,9) 177.0536 -DE/DX = 0.0 ! ! D8 D(8,1,10,14) -3.2523 -DE/DX = 0.0 ! ! D9 D(7,2,5,3) 167.0181 -DE/DX = 0.0 ! ! D10 D(7,2,5,6) -3.9108 -DE/DX = 0.0 ! ! D11 D(9,2,5,3) -29.3457 -DE/DX = 0.0 ! ! D12 D(9,2,5,6) 159.7254 -DE/DX = 0.0 ! ! D13 D(17,2,5,3) 65.9584 -DE/DX = 0.0 ! ! D14 D(17,2,5,6) -104.9706 -DE/DX = 0.0 ! ! D15 D(5,2,9,10) 30.5953 -DE/DX = 0.0 ! ! D16 D(5,2,9,11) -148.4243 -DE/DX = 0.0 ! ! D17 D(7,2,9,10) -165.1253 -DE/DX = 0.0 ! ! D18 D(7,2,9,11) 15.8551 -DE/DX = 0.0 ! ! D19 D(17,2,9,10) -68.4786 -DE/DX = 0.0 ! ! D20 D(17,2,9,11) 112.5018 -DE/DX = 0.0 ! ! D21 D(5,2,17,18) -51.4989 -DE/DX = 0.0 ! ! D22 D(7,2,17,18) -174.0148 -DE/DX = 0.0 ! ! D23 D(9,2,17,18) 68.5343 -DE/DX = 0.0 ! ! D24 D(1,3,5,2) 0.2585 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 171.2804 -DE/DX = 0.0 ! ! D26 D(4,3,5,2) -172.0209 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) -0.9989 -DE/DX = 0.0 ! ! D28 D(2,9,10,1) -4.1084 -DE/DX = 0.0 ! ! D29 D(2,9,10,14) 176.2039 -DE/DX = 0.0 ! ! D30 D(11,9,10,1) 174.8738 -DE/DX = 0.0 ! ! D31 D(11,9,10,14) -4.8139 -DE/DX = 0.0 ! ! D32 D(2,9,11,12) 178.2777 -DE/DX = 0.0 ! ! D33 D(2,9,11,13) -1.5437 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -0.6527 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 179.5259 -DE/DX = 0.0 ! ! D36 D(1,10,14,15) -179.644 -DE/DX = 0.0 ! ! D37 D(1,10,14,16) -0.4056 -DE/DX = 0.0 ! ! D38 D(9,10,14,15) 0.0247 -DE/DX = 0.0 ! ! D39 D(9,10,14,16) 179.2631 -DE/DX = 0.0 ! ! D40 D(2,17,18,19) 106.324 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.138900 1.109560 -0.061667 2 6 0 -3.040408 -1.219233 -1.225777 3 6 0 -1.800063 -0.110791 0.506147 4 1 0 -1.079768 -0.158143 1.325487 5 6 0 -2.259451 -1.309924 -0.081309 6 1 0 -1.886119 -2.266943 0.269293 7 1 0 -3.248368 -2.097463 -1.839709 8 1 0 -1.713401 2.032407 0.337241 9 6 0 -3.899066 -0.021891 -1.437454 10 6 0 -3.381543 1.243583 -0.850234 11 6 0 -5.060283 -0.122257 -2.098331 12 1 0 -5.731915 0.710380 -2.255057 13 1 0 -5.423557 -1.045293 -2.527554 14 6 0 -3.986568 2.430464 -1.007077 15 1 0 -4.897033 2.568314 -1.570049 16 1 0 -3.618591 3.347154 -0.572185 17 8 0 -1.677375 -0.488012 -2.402788 18 16 0 -0.921223 0.699775 -1.975625 19 8 0 0.433944 0.781493 -1.527520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755204 0.000000 3 C 1.387977 2.401387 0.000000 4 H 2.157088 3.388063 1.091964 0.000000 5 C 2.422565 1.388498 1.412112 2.167332 0.000000 6 H 3.402089 2.159934 2.170829 2.492546 1.085443 7 H 3.831103 1.091534 3.398160 4.299100 2.165675 8 H 1.091707 3.844104 2.151590 2.485283 3.412408 9 C 2.504227 1.488533 2.862045 3.949791 2.487267 10 C 1.477824 2.514532 2.484991 3.463636 2.893223 11 C 3.768269 2.458578 4.172826 5.250555 3.650150 12 H 4.228482 3.468001 4.874221 5.934400 4.567802 13 H 4.638207 2.721081 4.817297 5.873795 4.008206 14 C 2.460175 3.776683 3.678128 4.537755 4.222615 15 H 3.465614 4.232150 4.591233 5.512641 4.920763 16 H 2.730740 4.649018 4.053052 4.725874 4.876125 17 O 2.871601 1.943682 2.935856 3.790249 2.530537 18 S 2.305189 2.955640 2.754736 3.414454 3.068905 19 O 2.979242 4.020582 3.150041 3.363612 3.704042 6 7 8 9 10 6 H 0.000000 7 H 2.516414 0.000000 8 H 4.303355 4.914373 0.000000 9 C 3.464853 2.212061 3.485228 0.000000 10 C 3.976611 3.487031 2.194320 1.487979 0.000000 11 C 4.503404 2.692835 4.666499 1.339872 2.498286 12 H 5.479685 3.771538 4.961473 2.136359 2.789638 13 H 4.672072 2.512298 5.607544 2.135356 3.496023 14 C 5.301570 4.662653 2.670754 2.491370 1.341394 15 H 5.985691 4.955833 3.749729 2.778971 2.137698 16 H 5.935287 5.602458 2.487039 3.489673 2.135067 17 O 3.216860 2.318493 3.723113 2.466790 2.883234 18 S 3.843449 3.641238 2.784386 3.110945 2.759603 19 O 4.231335 4.684578 3.106961 4.407779 3.902587 11 12 13 14 15 11 C 0.000000 12 H 1.081173 0.000000 13 H 1.080831 1.803254 0.000000 14 C 2.976589 2.749978 4.056806 0.000000 15 H 2.746799 2.148996 3.775208 1.079300 0.000000 16 H 4.055171 3.775020 5.135656 1.079286 1.799094 17 O 3.416218 4.230516 3.789461 3.974656 4.516723 18 S 4.221684 4.818812 4.860134 3.650987 4.411689 19 O 5.597243 6.209041 6.216715 4.746672 5.622620 16 17 18 19 16 H 0.000000 17 O 4.672038 0.000000 18 S 4.031632 1.471418 0.000000 19 O 4.890637 2.614461 1.429669 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 0.205326 0.822749 1.130733 2 6 0 -0.679573 -1.554143 0.054403 3 6 0 0.571833 -0.374223 1.730241 4 1 0 1.306001 -0.385464 2.538484 5 6 0 0.121190 -1.597679 1.187897 6 1 0 0.514654 -2.537737 1.561613 7 1 0 -0.884148 -2.454026 -0.528527 8 1 0 0.623211 1.763713 1.493751 9 6 0 -1.559627 -0.376691 -0.179778 10 6 0 -1.051875 0.913912 0.359307 11 6 0 -2.729788 -0.514607 -0.817711 12 1 0 -3.416436 0.302808 -0.988834 13 1 0 -3.085954 -1.455793 -1.212062 14 6 0 -1.677307 2.086334 0.176004 15 1 0 -2.598800 2.193219 -0.375644 16 1 0 -1.316252 3.021423 0.576138 17 8 0 0.652877 -0.840043 -1.167291 18 16 0 1.397773 0.371431 -0.789757 19 8 0 2.758657 0.486925 -0.367133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5584146 0.9422671 0.8591678 ********************************************************************** 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 -- -1.17075 -1.10935 -1.07013 -1.01842 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74982 -0.71955 Alpha occ. eigenvalues -- -0.63634 -0.61211 -0.60349 -0.58619 -0.54764 Alpha occ. eigenvalues -- -0.54385 -0.52822 -0.52117 -0.51493 -0.49410 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44431 -0.43758 -0.42662 Alpha occ. eigenvalues -- -0.40588 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03285 -0.01502 0.01497 0.02438 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09708 0.13078 0.13466 0.14825 Alpha virt. eigenvalues -- 0.16325 0.16936 0.18464 0.19322 0.20273 Alpha virt. eigenvalues -- 0.20751 0.20905 0.21114 0.21598 0.21941 Alpha virt. eigenvalues -- 0.22193 0.22624 0.23369 0.26999 0.28012 Alpha virt. eigenvalues -- 0.28581 0.29142 0.32248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.349777 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877168 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.996721 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.853447 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.353738 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827430 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854858 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828573 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.008107 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.900578 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327579 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839676 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841807 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400766 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838115 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838670 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624137 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.810147 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.628704 Mulliken charges: 1 1 C -0.349777 2 C 0.122832 3 C 0.003279 4 H 0.146553 5 C -0.353738 6 H 0.172570 7 H 0.145142 8 H 0.171427 9 C -0.008107 10 C 0.099422 11 C -0.327579 12 H 0.160324 13 H 0.158193 14 C -0.400766 15 H 0.161885 16 H 0.161330 17 O -0.624137 18 S 1.189853 19 O -0.628704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.178351 2 C 0.267974 3 C 0.149832 5 C -0.181168 9 C -0.008107 10 C 0.099422 11 C -0.009061 14 C -0.077551 17 O -0.624137 18 S 1.189853 19 O -0.628704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4721 Y= 0.3360 Z= 0.0774 Tot= 2.4960 N-N= 3.477645391391D+02 E-N=-6.237567601547D+02 KE=-3.449024373719D+01 1|1| IMPERIAL COLLEGE-CHWS-292|FTS|RPM6|ZDO|C8H8O2S1|CYP15|25-Jan-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-2.1389000853,1.1095597037,-0.0 616667808|C,-3.0404082608,-1.2192332931,-1.2257770251|C,-1.8000628281, -0.1107911449,0.5061467227|H,-1.0797675583,-0.1581428177,1.3254869091| C,-2.2594511635,-1.3099238477,-0.0813090042|H,-1.8861189661,-2.2669434 968,0.2692932194|H,-3.2483682866,-2.0974625103,-1.839709487|H,-1.71340 10326,2.0324071716,0.3372408376|C,-3.8990662727,-0.021890774,-1.437453 5573|C,-3.3815434579,1.243583492,-0.8502342004|C,-5.0602833095,-0.1222 567556,-2.0983310977|H,-5.7319150995,0.7103798801,-2.2550566717|H,-5.4 235574428,-1.0452929625,-2.527554233|C,-3.9865678401,2.4304636825,-1.0 070767044|H,-4.8970330682,2.5683138611,-1.5700491808|H,-3.6185914258,3 .3471540089,-0.5721846189|O,-1.6773745487,-0.4880124262,-2.4027884071| S,-0.9212229819,0.6997748484,-1.9756250851|O,0.4339441984,0.7814931702 ,-1.5275196354||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064407|RMSD=8 .199e-009|RMSF=1.621e-005|Dipole=-0.9709279,0.1459396,0.0187084|PG=C01 [X(C8H8O2S1)]||@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 20:06:49 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: "H:\Transition structures\Extension_endo_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1389000853,1.1095597037,-0.0616667808 C,0,-3.0404082608,-1.2192332931,-1.2257770251 C,0,-1.8000628281,-0.1107911449,0.5061467227 H,0,-1.0797675583,-0.1581428177,1.3254869091 C,0,-2.2594511635,-1.3099238477,-0.0813090042 H,0,-1.8861189661,-2.2669434968,0.2692932194 H,0,-3.2483682866,-2.0974625103,-1.839709487 H,0,-1.7134010326,2.0324071716,0.3372408376 C,0,-3.8990662727,-0.021890774,-1.4374535573 C,0,-3.3815434579,1.243583492,-0.8502342004 C,0,-5.0602833095,-0.1222567556,-2.0983310977 H,0,-5.7319150995,0.7103798801,-2.2550566717 H,0,-5.4235574428,-1.0452929625,-2.527554233 C,0,-3.9865678401,2.4304636825,-1.0070767044 H,0,-4.8970330682,2.5683138611,-1.5700491808 H,0,-3.6185914258,3.3471540089,-0.5721846189 O,0,-1.6773745487,-0.4880124262,-2.4027884071 S,0,-0.9212229819,0.6997748484,-1.9756250851 O,0,0.4339441984,0.7814931702,-1.5275196354 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0917 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4778 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.3885 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.4885 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.9437 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.092 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.4121 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.488 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3399 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.3414 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4714 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 119.9077 calculate D2E/DX2 analytically ! ! A2 A(3,1,10) 120.2188 calculate D2E/DX2 analytically ! ! A3 A(8,1,10) 116.4902 calculate D2E/DX2 analytically ! ! A4 A(5,2,7) 121.2119 calculate D2E/DX2 analytically ! ! A5 A(5,2,9) 119.6169 calculate D2E/DX2 analytically ! ! A6 A(5,2,17) 97.4279 calculate D2E/DX2 analytically ! ! A7 A(7,2,9) 117.2132 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 95.4914 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 90.9053 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 120.4055 calculate D2E/DX2 analytically ! ! A11 A(1,3,5) 119.8027 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 119.3351 calculate D2E/DX2 analytically ! ! A13 A(2,5,3) 118.0608 calculate D2E/DX2 analytically ! ! A14 A(2,5,6) 121.1496 calculate D2E/DX2 analytically ! ! A15 A(3,5,6) 120.1617 calculate D2E/DX2 analytically ! ! A16 A(2,9,10) 115.2992 calculate D2E/DX2 analytically ! ! A17 A(2,9,11) 120.6519 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 124.041 calculate D2E/DX2 analytically ! ! A19 A(1,10,9) 115.208 calculate D2E/DX2 analytically ! ! A20 A(1,10,14) 121.4596 calculate D2E/DX2 analytically ! ! A21 A(9,10,14) 123.3316 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 123.5172 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 123.4452 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.0374 calculate D2E/DX2 analytically ! ! A25 A(10,14,15) 123.6752 calculate D2E/DX2 analytically ! ! A26 A(10,14,16) 123.4095 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 112.9115 calculate D2E/DX2 analytically ! ! A28 A(2,17,18) 119.2265 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 128.6269 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -2.3847 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) -174.5803 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) -160.901 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) 26.9035 calculate D2E/DX2 analytically ! ! D5 D(3,1,10,9) -23.7218 calculate D2E/DX2 analytically ! ! D6 D(3,1,10,14) 155.9723 calculate D2E/DX2 analytically ! ! D7 D(8,1,10,9) 177.0536 calculate D2E/DX2 analytically ! ! D8 D(8,1,10,14) -3.2523 calculate D2E/DX2 analytically ! ! D9 D(7,2,5,3) 167.0181 calculate D2E/DX2 analytically ! ! D10 D(7,2,5,6) -3.9108 calculate D2E/DX2 analytically ! ! D11 D(9,2,5,3) -29.3457 calculate D2E/DX2 analytically ! ! D12 D(9,2,5,6) 159.7254 calculate D2E/DX2 analytically ! ! D13 D(17,2,5,3) 65.9584 calculate D2E/DX2 analytically ! ! D14 D(17,2,5,6) -104.9706 calculate D2E/DX2 analytically ! ! D15 D(5,2,9,10) 30.5953 calculate D2E/DX2 analytically ! ! D16 D(5,2,9,11) -148.4243 calculate D2E/DX2 analytically ! ! D17 D(7,2,9,10) -165.1253 calculate D2E/DX2 analytically ! ! D18 D(7,2,9,11) 15.8551 calculate D2E/DX2 analytically ! ! D19 D(17,2,9,10) -68.4786 calculate D2E/DX2 analytically ! ! D20 D(17,2,9,11) 112.5018 calculate D2E/DX2 analytically ! ! D21 D(5,2,17,18) -51.4989 calculate D2E/DX2 analytically ! ! D22 D(7,2,17,18) -174.0148 calculate D2E/DX2 analytically ! ! D23 D(9,2,17,18) 68.5343 calculate D2E/DX2 analytically ! ! D24 D(1,3,5,2) 0.2585 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 171.2804 calculate D2E/DX2 analytically ! ! D26 D(4,3,5,2) -172.0209 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -0.9989 calculate D2E/DX2 analytically ! ! D28 D(2,9,10,1) -4.1084 calculate D2E/DX2 analytically ! ! D29 D(2,9,10,14) 176.2039 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,1) 174.8738 calculate D2E/DX2 analytically ! ! D31 D(11,9,10,14) -4.8139 calculate D2E/DX2 analytically ! ! D32 D(2,9,11,12) 178.2777 calculate D2E/DX2 analytically ! ! D33 D(2,9,11,13) -1.5437 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) -0.6527 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 179.5259 calculate D2E/DX2 analytically ! ! D36 D(1,10,14,15) -179.644 calculate D2E/DX2 analytically ! ! D37 D(1,10,14,16) -0.4056 calculate D2E/DX2 analytically ! ! D38 D(9,10,14,15) 0.0247 calculate D2E/DX2 analytically ! ! D39 D(9,10,14,16) 179.2631 calculate D2E/DX2 analytically ! ! D40 D(2,17,18,19) 106.324 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 -2.138900 1.109560 -0.061667 2 6 0 -3.040408 -1.219233 -1.225777 3 6 0 -1.800063 -0.110791 0.506147 4 1 0 -1.079768 -0.158143 1.325487 5 6 0 -2.259451 -1.309924 -0.081309 6 1 0 -1.886119 -2.266943 0.269293 7 1 0 -3.248368 -2.097463 -1.839709 8 1 0 -1.713401 2.032407 0.337241 9 6 0 -3.899066 -0.021891 -1.437454 10 6 0 -3.381543 1.243583 -0.850234 11 6 0 -5.060283 -0.122257 -2.098331 12 1 0 -5.731915 0.710380 -2.255057 13 1 0 -5.423557 -1.045293 -2.527554 14 6 0 -3.986568 2.430464 -1.007077 15 1 0 -4.897033 2.568314 -1.570049 16 1 0 -3.618591 3.347154 -0.572185 17 8 0 -1.677375 -0.488012 -2.402788 18 16 0 -0.921223 0.699775 -1.975625 19 8 0 0.433944 0.781493 -1.527520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755204 0.000000 3 C 1.387977 2.401387 0.000000 4 H 2.157088 3.388063 1.091964 0.000000 5 C 2.422565 1.388498 1.412112 2.167332 0.000000 6 H 3.402089 2.159934 2.170829 2.492546 1.085443 7 H 3.831103 1.091534 3.398160 4.299100 2.165675 8 H 1.091707 3.844104 2.151590 2.485283 3.412408 9 C 2.504227 1.488533 2.862045 3.949791 2.487267 10 C 1.477824 2.514532 2.484991 3.463636 2.893223 11 C 3.768269 2.458578 4.172826 5.250555 3.650150 12 H 4.228482 3.468001 4.874221 5.934400 4.567802 13 H 4.638207 2.721081 4.817297 5.873795 4.008206 14 C 2.460175 3.776683 3.678128 4.537755 4.222615 15 H 3.465614 4.232150 4.591233 5.512641 4.920763 16 H 2.730740 4.649018 4.053052 4.725874 4.876125 17 O 2.871601 1.943682 2.935856 3.790249 2.530537 18 S 2.305189 2.955640 2.754736 3.414454 3.068905 19 O 2.979242 4.020582 3.150041 3.363612 3.704042 6 7 8 9 10 6 H 0.000000 7 H 2.516414 0.000000 8 H 4.303355 4.914373 0.000000 9 C 3.464853 2.212061 3.485228 0.000000 10 C 3.976611 3.487031 2.194320 1.487979 0.000000 11 C 4.503404 2.692835 4.666499 1.339872 2.498286 12 H 5.479685 3.771538 4.961473 2.136359 2.789638 13 H 4.672072 2.512298 5.607544 2.135356 3.496023 14 C 5.301570 4.662653 2.670754 2.491370 1.341394 15 H 5.985691 4.955833 3.749729 2.778971 2.137698 16 H 5.935287 5.602458 2.487039 3.489673 2.135067 17 O 3.216860 2.318493 3.723113 2.466790 2.883234 18 S 3.843449 3.641238 2.784386 3.110945 2.759603 19 O 4.231335 4.684578 3.106961 4.407779 3.902587 11 12 13 14 15 11 C 0.000000 12 H 1.081173 0.000000 13 H 1.080831 1.803254 0.000000 14 C 2.976589 2.749978 4.056806 0.000000 15 H 2.746799 2.148996 3.775208 1.079300 0.000000 16 H 4.055171 3.775020 5.135656 1.079286 1.799094 17 O 3.416218 4.230516 3.789461 3.974656 4.516723 18 S 4.221684 4.818812 4.860134 3.650987 4.411689 19 O 5.597243 6.209041 6.216715 4.746672 5.622620 16 17 18 19 16 H 0.000000 17 O 4.672038 0.000000 18 S 4.031632 1.471418 0.000000 19 O 4.890637 2.614461 1.429669 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 0.205326 0.822749 1.130733 2 6 0 -0.679573 -1.554143 0.054403 3 6 0 0.571833 -0.374223 1.730241 4 1 0 1.306001 -0.385464 2.538484 5 6 0 0.121190 -1.597679 1.187897 6 1 0 0.514654 -2.537737 1.561613 7 1 0 -0.884148 -2.454026 -0.528527 8 1 0 0.623211 1.763713 1.493751 9 6 0 -1.559627 -0.376691 -0.179778 10 6 0 -1.051875 0.913912 0.359307 11 6 0 -2.729788 -0.514607 -0.817711 12 1 0 -3.416436 0.302808 -0.988834 13 1 0 -3.085954 -1.455793 -1.212062 14 6 0 -1.677307 2.086334 0.176004 15 1 0 -2.598800 2.193219 -0.375644 16 1 0 -1.316252 3.021423 0.576138 17 8 0 0.652877 -0.840043 -1.167291 18 16 0 1.397773 0.371431 -0.789757 19 8 0 2.758657 0.486925 -0.367133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5584146 0.9422671 0.8591678 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 347.7645391391 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: "H:\Transition structures\Extension_endo_TS.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) = 0.644071357590E-02 A.U. after 2 cycles NFock= 1 Conv=0.26D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.77D-03 Max=2.19D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.89D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.88D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.63 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 -- -1.17075 -1.10935 -1.07013 -1.01842 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74982 -0.71955 Alpha occ. eigenvalues -- -0.63634 -0.61211 -0.60349 -0.58619 -0.54764 Alpha occ. eigenvalues -- -0.54385 -0.52822 -0.52117 -0.51493 -0.49410 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44431 -0.43758 -0.42662 Alpha occ. eigenvalues -- -0.40588 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03285 -0.01502 0.01497 0.02438 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09708 0.13078 0.13466 0.14825 Alpha virt. eigenvalues -- 0.16325 0.16936 0.18464 0.19322 0.20273 Alpha virt. eigenvalues -- 0.20751 0.20905 0.21114 0.21598 0.21941 Alpha virt. eigenvalues -- 0.22193 0.22624 0.23369 0.26999 0.28012 Alpha virt. eigenvalues -- 0.28581 0.29142 0.32248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.349778 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877168 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.996721 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.853447 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.353739 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827430 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854858 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828573 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.008108 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.900578 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327579 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839676 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841807 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400766 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838115 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838670 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624137 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.810147 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.628704 Mulliken charges: 1 1 C -0.349778 2 C 0.122832 3 C 0.003279 4 H 0.146553 5 C -0.353739 6 H 0.172570 7 H 0.145142 8 H 0.171427 9 C -0.008108 10 C 0.099422 11 C -0.327579 12 H 0.160324 13 H 0.158193 14 C -0.400766 15 H 0.161885 16 H 0.161330 17 O -0.624137 18 S 1.189853 19 O -0.628704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.178351 2 C 0.267974 3 C 0.149832 5 C -0.181169 9 C -0.008108 10 C 0.099422 11 C -0.009061 14 C -0.077551 17 O -0.624137 18 S 1.189853 19 O -0.628704 APT charges: 1 1 C -0.612514 2 C 0.339108 3 C 0.309623 4 H 0.163240 5 C -0.744550 6 H 0.217054 7 H 0.145203 8 H 0.185954 9 C -0.023537 10 C 0.219202 11 C -0.397915 12 H 0.166703 13 H 0.215829 14 C -0.519297 15 H 0.170361 16 H 0.218241 17 O -0.566610 18 S 1.275869 19 O -0.761990 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.426560 2 C 0.484310 3 C 0.472863 5 C -0.527497 9 C -0.023537 10 C 0.219202 11 C -0.015383 14 C -0.130695 17 O -0.566610 18 S 1.275869 19 O -0.761990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4721 Y= 0.3360 Z= 0.0774 Tot= 2.4960 N-N= 3.477645391391D+02 E-N=-6.237567601559D+02 KE=-3.449024372746D+01 Exact polarizability: 120.691 11.413 119.321 18.433 3.490 76.887 Approx polarizability: 95.206 15.591 98.106 20.915 3.368 65.992 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 --- -453.3585 -2.0693 -1.7393 -1.0019 0.1140 0.2559 Low frequencies --- 0.4667 57.3704 91.8290 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2696145 41.4091501 34.4395154 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 -- -453.3585 57.3704 91.8290 Red. masses -- 9.1998 3.7856 7.4157 Frc consts -- 1.1141 0.0073 0.0368 IR Inten -- 35.5338 0.1061 6.8355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.01 0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 2 6 -0.35 -0.17 0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 3 6 0.00 0.08 0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 4 1 0.19 -0.05 -0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 5 6 -0.07 -0.05 -0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 6 1 0.24 0.03 -0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 7 1 -0.28 -0.09 0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 8 1 -0.11 0.04 0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 9 6 -0.01 -0.03 0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 10 6 -0.01 -0.02 0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 11 6 0.00 0.02 -0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 12 1 0.08 0.05 -0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 13 1 -0.04 0.02 0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 14 6 0.01 -0.01 -0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 15 1 0.05 0.00 -0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 16 1 -0.01 -0.01 0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 17 8 0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 18 16 0.09 -0.04 -0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 19 8 0.02 0.04 -0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 4 5 6 A A A Frequencies -- 145.7908 175.8958 223.0191 Red. masses -- 6.3126 10.7451 5.6690 Frc consts -- 0.0791 0.1959 0.1661 IR Inten -- 4.2214 6.3404 16.4876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.14 0.11 0.02 -0.10 -0.19 0.08 0.29 2 6 0.06 -0.04 0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 3 6 0.07 -0.01 0.09 0.20 0.02 -0.14 -0.10 0.05 0.13 4 1 0.08 0.00 0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 5 6 0.13 -0.02 0.05 0.14 0.01 -0.06 0.12 0.06 -0.10 6 1 0.19 -0.01 0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 7 1 0.06 -0.05 0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 8 1 -0.07 -0.01 0.19 0.16 0.02 -0.15 -0.23 0.07 0.35 9 6 0.06 -0.04 0.05 0.04 0.02 0.03 0.10 0.08 -0.03 10 6 0.04 -0.03 0.05 0.06 0.03 0.00 -0.04 0.09 0.09 11 6 0.19 -0.03 -0.18 0.05 0.07 0.01 0.06 0.01 0.06 12 1 0.24 -0.02 -0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 13 1 0.26 -0.03 -0.25 0.00 0.08 0.02 0.14 0.01 -0.01 14 6 0.15 -0.01 -0.17 0.10 0.05 0.01 -0.05 0.07 0.00 15 1 0.23 -0.01 -0.30 0.08 0.08 0.05 0.06 0.05 -0.19 16 1 0.16 0.01 -0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 17 8 -0.23 0.17 -0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 18 16 -0.14 0.10 0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 19 8 -0.09 -0.22 -0.04 -0.35 0.12 0.55 -0.06 -0.06 -0.05 7 8 9 A A A Frequencies -- 261.6462 307.2709 329.2870 Red. masses -- 4.4663 12.7682 2.6947 Frc consts -- 0.1801 0.7103 0.1722 IR Inten -- 0.1978 57.5605 7.5560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 0.04 0.00 0.02 2 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 0.04 -0.04 -0.01 3 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 -0.02 -0.01 0.05 4 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 -0.07 -0.02 0.10 5 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 -0.01 0.04 6 1 0.36 0.01 -0.34 0.05 -0.04 -0.07 -0.04 -0.01 0.08 7 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 0.06 -0.03 -0.01 8 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 0.05 0.00 0.01 9 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 0.06 -0.03 0.01 10 6 -0.10 0.00 0.07 0.00 0.00 -0.01 0.06 -0.04 0.01 11 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 0.01 0.24 0.05 12 1 0.02 0.15 -0.10 0.06 0.27 0.15 0.18 0.42 0.17 13 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 -0.22 0.37 -0.03 14 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 -0.14 -0.17 -0.10 15 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 -0.15 -0.43 -0.15 16 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 -0.37 -0.05 -0.19 17 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 -0.06 0.03 -0.01 18 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 0.03 -0.01 -0.04 19 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 0.03 0.02 10 11 12 A A A Frequencies -- 340.0533 402.0214 429.1307 Red. masses -- 11.7373 2.5723 3.0349 Frc consts -- 0.7997 0.2449 0.3293 IR Inten -- 81.9248 0.1884 7.8456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.06 0.14 -0.05 0.00 -0.05 0.07 -0.01 -0.09 2 6 0.00 0.08 -0.03 0.03 -0.05 0.02 0.04 0.05 -0.03 3 6 0.03 -0.09 -0.01 -0.08 0.08 0.10 -0.05 0.01 0.06 4 1 0.17 -0.11 -0.14 -0.25 0.17 0.25 -0.12 0.02 0.12 5 6 -0.02 -0.07 0.01 0.14 0.06 -0.03 -0.03 0.02 0.03 6 1 -0.04 -0.10 -0.07 0.36 0.11 -0.13 -0.05 0.01 0.02 7 1 0.02 0.11 -0.10 0.10 -0.09 0.06 0.13 0.10 -0.13 8 1 -0.12 -0.09 0.16 -0.14 0.05 -0.08 0.16 -0.01 -0.21 9 6 -0.16 0.01 0.14 -0.07 -0.12 -0.03 -0.12 -0.03 0.20 10 6 -0.15 -0.03 0.21 -0.04 -0.12 -0.08 -0.11 -0.04 0.19 11 6 -0.02 -0.05 -0.10 -0.10 0.09 -0.04 0.01 0.02 -0.05 12 1 -0.12 -0.13 -0.08 0.10 0.27 -0.02 -0.09 -0.02 0.13 13 1 0.20 -0.04 -0.33 -0.32 0.19 -0.06 0.23 0.11 -0.46 14 6 0.03 0.03 -0.06 0.12 -0.01 0.08 0.02 -0.01 -0.06 15 1 0.09 0.07 -0.15 0.08 0.24 0.20 -0.12 -0.07 0.17 16 1 0.13 0.04 -0.19 0.35 -0.13 0.16 0.27 0.09 -0.50 17 8 -0.13 0.00 0.42 0.00 0.00 0.03 0.10 -0.03 -0.15 18 16 0.18 0.09 -0.37 0.01 0.01 -0.02 0.00 0.00 0.01 19 8 0.04 -0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 454.9367 492.3721 550.1925 Red. masses -- 2.7996 3.6317 3.5540 Frc consts -- 0.3414 0.5187 0.6339 IR Inten -- 7.2976 3.6598 2.4937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.09 0.17 0.01 0.08 0.05 0.20 0.06 2 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 3 6 0.17 0.06 -0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 4 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 5 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 6 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 7 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 8 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 9 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 10 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 11 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.09 -0.03 0.04 12 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 13 1 -0.09 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 14 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 15 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 16 1 0.07 -0.15 0.19 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 17 8 0.01 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 18 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 19 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 16 17 18 A A A Frequencies -- 599.2556 604.6317 721.5897 Red. masses -- 1.1492 1.4054 3.4750 Frc consts -- 0.2432 0.3027 1.0661 IR Inten -- 6.5234 3.9999 4.1367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.06 -0.02 -0.06 0.00 -0.03 0.05 0.06 2 6 0.04 0.02 -0.03 0.00 0.03 0.06 0.05 0.05 -0.01 3 6 0.04 -0.01 -0.02 0.04 -0.03 0.04 0.00 0.00 -0.07 4 1 0.09 -0.02 -0.07 0.01 0.02 0.06 0.04 0.00 -0.10 5 6 -0.03 0.00 0.02 0.05 -0.03 0.03 -0.03 -0.04 0.05 6 1 -0.11 -0.02 0.07 0.03 -0.05 -0.01 -0.06 -0.04 0.08 7 1 0.08 0.03 -0.06 -0.10 -0.02 0.16 0.25 0.17 -0.26 8 1 -0.12 0.00 0.14 -0.09 -0.06 0.08 -0.23 0.03 0.33 9 6 -0.01 -0.01 0.00 0.02 0.04 -0.09 -0.16 -0.05 0.26 10 6 0.02 0.00 -0.04 0.02 0.02 -0.08 0.18 0.03 -0.26 11 6 -0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 0.01 -0.04 12 1 0.16 0.08 -0.30 -0.32 -0.12 0.54 -0.07 -0.03 0.03 13 1 -0.18 -0.06 0.30 0.22 0.11 -0.47 0.21 0.08 -0.41 14 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 -0.03 0.03 15 1 -0.31 -0.08 0.51 -0.22 -0.04 0.30 0.04 -0.01 -0.02 16 1 0.30 0.08 -0.45 0.12 0.06 -0.24 -0.21 -0.10 0.39 17 8 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 783.7441 824.2736 840.9296 Red. masses -- 1.3363 5.2224 3.0403 Frc consts -- 0.4836 2.0906 1.2667 IR Inten -- 115.6753 0.1215 1.2001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 2 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 3 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 4 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 5 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 6 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 7 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 8 1 0.31 -0.01 -0.36 -0.02 -0.12 -0.26 -0.31 0.02 -0.04 9 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 10 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 11 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 12 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 13 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 14 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 15 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 16 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 17 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 18 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 863.6228 920.2266 945.9382 Red. masses -- 2.6207 1.4092 1.5570 Frc consts -- 1.1516 0.7031 0.8209 IR Inten -- 4.6439 4.4404 7.6833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 2 6 0.01 0.04 0.01 -0.03 0.00 0.02 0.01 0.14 0.02 3 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 4 1 -0.34 0.07 0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 5 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 6 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 7 1 0.04 0.12 -0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 8 1 0.05 0.01 -0.18 -0.47 -0.01 0.55 0.16 0.01 -0.05 9 6 0.00 0.02 0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 10 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 11 6 0.01 0.02 0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 12 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 0.44 0.33 0.29 13 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 14 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 15 1 0.02 0.04 -0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 16 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 17 8 0.11 0.18 0.10 0.02 0.04 0.01 0.01 0.01 0.00 18 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 19 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 950.0963 981.8375 988.0999 Red. masses -- 1.5578 1.6261 1.5648 Frc consts -- 0.8285 0.9236 0.9001 IR Inten -- 3.4812 13.4342 44.0950 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 2 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 3 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 4 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 5 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 6 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 7 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 8 1 0.19 0.03 0.00 -0.20 -0.03 0.41 0.21 0.00 -0.29 9 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 10 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 11 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 12 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 13 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 14 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 15 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 16 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 17 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 18 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 19 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1026.0043 1039.1590 1137.2776 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1653 115.9206 13.2703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 2 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 3 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 4 1 -0.03 0.01 0.03 -0.02 0.00 0.01 -0.10 -0.14 -0.06 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 6 1 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 7 1 -0.03 0.00 0.01 0.06 0.01 -0.03 0.48 -0.25 0.34 8 1 0.06 0.00 -0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 9 6 -0.01 -0.01 0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 10 6 0.03 0.01 -0.05 0.01 0.00 -0.01 0.03 0.03 0.02 11 6 0.02 0.01 -0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 12 1 -0.10 -0.04 0.18 0.30 0.13 -0.57 0.00 0.00 0.01 13 1 -0.09 -0.04 0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 14 6 -0.08 -0.02 0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 15 1 0.34 0.08 -0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 16 1 0.33 0.11 -0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7330 1160.6415 1182.5635 Red. masses -- 1.4839 11.2279 1.0783 Frc consts -- 1.1497 8.9114 0.8885 IR Inten -- 40.6903 201.0991 2.6819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 2 6 -0.01 -0.07 -0.05 -0.09 0.00 0.05 -0.02 -0.01 -0.02 3 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 4 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 5 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 6 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 7 1 -0.29 0.16 -0.28 0.33 -0.07 0.00 0.15 -0.14 0.11 8 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 9 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 10 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 11 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 12 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 13 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 14 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 15 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 16 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 17 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 18 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 19 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.4977 1305.5606 1328.9033 Red. masses -- 1.3883 1.3338 1.2450 Frc consts -- 1.2668 1.3395 1.2954 IR Inten -- 0.3020 15.3432 17.5497 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.07 -0.01 0.05 -0.02 -0.04 0.00 2 6 0.01 0.03 0.02 -0.05 0.08 -0.03 0.01 0.02 0.03 3 6 0.01 0.02 0.00 -0.01 -0.05 0.00 -0.02 -0.01 -0.03 4 1 0.01 0.05 0.00 0.02 0.43 -0.02 -0.03 -0.01 -0.03 5 6 0.00 0.02 0.01 -0.02 -0.04 -0.04 0.00 0.04 -0.01 6 1 -0.02 0.01 -0.02 0.21 0.21 0.32 -0.03 0.01 -0.03 7 1 -0.43 0.35 -0.33 0.11 -0.07 0.12 -0.10 0.11 -0.07 8 1 0.47 -0.33 0.39 -0.11 0.12 -0.10 -0.12 0.05 -0.10 9 6 0.03 -0.12 -0.02 -0.01 -0.06 -0.01 0.04 -0.07 0.01 10 6 -0.08 -0.04 -0.05 -0.02 -0.04 -0.02 0.07 0.01 0.04 11 6 0.00 0.04 0.01 0.00 0.01 0.00 0.02 0.01 0.02 12 1 -0.07 -0.06 -0.05 0.18 0.19 0.13 -0.33 -0.35 -0.25 13 1 0.14 -0.05 0.05 0.32 -0.18 0.13 -0.36 0.22 -0.14 14 6 0.02 0.03 0.02 0.01 0.00 0.01 0.00 -0.03 0.00 15 1 0.00 -0.10 -0.02 0.00 0.34 0.06 0.02 0.50 0.10 16 1 -0.11 0.09 -0.05 -0.33 0.20 -0.16 -0.32 0.18 -0.17 17 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2681 1371.2469 1435.2242 Red. masses -- 1.3859 2.4104 4.2097 Frc consts -- 1.4756 2.6704 5.1091 IR Inten -- 5.1352 31.9929 6.5601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.19 -0.13 0.17 2 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 3 6 0.00 0.04 -0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 4 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 5 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 6 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 7 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 8 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 9 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 10 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 11 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 12 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 13 1 0.31 -0.21 0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 14 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 15 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 16 1 -0.32 0.15 -0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1500.0054 1605.0077 1763.8503 Red. masses -- 10.2233 8.7249 9.9429 Frc consts -- 13.5527 13.2424 18.2258 IR Inten -- 258.6227 48.8604 7.7070 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.29 0.03 -0.18 0.34 -0.19 0.05 -0.02 0.04 2 6 0.28 0.02 0.22 0.26 -0.06 0.29 0.00 -0.02 0.00 3 6 0.04 0.52 0.01 0.11 -0.39 0.17 0.01 -0.02 0.00 4 1 -0.06 0.09 0.05 0.12 0.30 0.09 0.00 0.01 0.03 5 6 -0.29 -0.28 -0.39 -0.23 0.04 -0.31 0.02 0.01 0.02 6 1 -0.10 0.01 0.01 0.09 0.28 0.18 0.00 -0.01 0.01 7 1 0.12 0.01 0.22 -0.04 0.18 0.02 -0.06 0.00 -0.04 8 1 -0.02 -0.20 0.17 0.12 0.08 0.08 -0.09 0.08 -0.06 9 6 -0.03 0.01 0.00 0.01 0.04 0.01 -0.27 -0.10 -0.16 10 6 0.00 0.04 0.03 0.03 0.03 0.02 -0.27 0.57 -0.07 11 6 -0.03 0.00 -0.02 -0.06 0.00 -0.03 0.21 0.03 0.11 12 1 0.02 0.04 0.02 -0.02 0.05 0.02 0.08 -0.10 0.02 13 1 0.00 -0.02 0.01 0.00 -0.03 -0.01 0.08 0.09 0.05 14 6 -0.02 -0.01 -0.02 0.04 -0.06 0.01 0.23 -0.43 0.06 15 1 -0.01 0.05 -0.02 0.05 0.03 0.03 0.22 -0.01 0.13 16 1 0.02 -0.03 0.03 -0.03 -0.02 -0.02 -0.08 -0.23 -0.09 17 8 -0.08 -0.08 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 18 16 0.01 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1768.2018 2723.4194 2729.5713 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0620 4.7830 4.8046 IR Inten -- 7.0597 37.1621 41.5741 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 2 6 -0.05 0.03 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 0.01 0.00 0.01 0.05 0.00 0.05 5 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 7 1 0.09 -0.05 0.03 -0.03 -0.13 -0.09 0.00 -0.01 0.00 8 1 -0.05 0.00 -0.03 -0.01 -0.02 -0.01 -0.06 -0.14 -0.05 9 6 0.54 0.04 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.44 -0.05 -0.24 0.02 -0.08 -0.01 0.00 0.01 0.00 12 1 -0.16 0.21 -0.04 -0.48 0.51 -0.13 0.05 -0.05 0.01 13 1 -0.07 -0.24 -0.09 0.26 0.56 0.26 -0.03 -0.06 -0.03 14 6 0.12 -0.22 0.04 -0.01 0.00 0.00 -0.06 -0.04 -0.05 15 1 0.12 -0.01 0.07 0.06 -0.01 0.04 0.61 -0.12 0.35 16 1 -0.08 -0.10 -0.07 0.02 0.06 0.02 0.19 0.60 0.23 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1762 2739.2864 2750.1001 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7824 IR Inten -- 101.5199 34.8560 135.0158 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 2 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 4 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 5 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 6 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 7 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 8 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.27 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.10 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.00 13 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 15 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 16 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2422 2780.2985 2790.1315 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5332 217.4723 151.8210 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 -0.03 0.00 -0.03 5 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 6 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 -0.02 0.06 -0.02 7 1 0.03 0.12 0.08 0.01 0.04 0.02 0.01 0.03 0.02 8 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 -0.05 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 -0.02 0.00 -0.01 12 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 0.17 -0.20 0.04 13 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 0.10 0.25 0.11 14 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.03 0.05 -0.01 15 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 0.53 -0.06 0.32 16 1 0.01 0.02 0.01 0.10 0.26 0.11 -0.22 -0.58 -0.25 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1158.062321915.318052100.56898 X 0.99860 -0.02359 0.04725 Y 0.02258 0.99950 0.02194 Z -0.04774 -0.02085 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07479 0.04522 0.04123 Rotational constants (GHZ): 1.55841 0.94227 0.85917 1 imaginary frequencies ignored. Zero-point vibrational energy 344897.9 (Joules/Mol) 82.43258 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.54 132.12 209.76 253.07 320.87 (Kelvin) 376.45 442.09 473.77 489.26 578.42 617.42 654.55 708.41 791.60 862.19 869.93 1038.21 1127.63 1185.94 1209.91 1242.56 1324.00 1360.99 1366.97 1412.64 1421.65 1476.19 1495.12 1636.29 1649.89 1669.90 1701.44 1790.55 1878.41 1911.99 1934.10 1972.92 2064.96 2158.17 2309.25 2537.78 2544.04 3918.39 3927.24 3936.74 3941.22 3956.78 3984.32 4000.22 4014.37 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095628 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148975 Sum of electronic and thermal Free Energies= 0.102069 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.721 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.777 27.534 Vibration 1 0.596 1.975 4.546 Vibration 2 0.602 1.955 3.621 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.651 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.861 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103318D-43 -43.985823 -101.281099 Total V=0 0.273911D+17 16.437609 37.848995 Vib (Bot) 0.156193D-57 -57.806338 -133.104012 Vib (Bot) 1 0.360054D+01 0.556368 1.281085 Vib (Bot) 2 0.223828D+01 0.349914 0.805708 Vib (Bot) 3 0.139249D+01 0.143792 0.331092 Vib (Bot) 4 0.114347D+01 0.058226 0.134071 Vib (Bot) 5 0.885807D+00 -0.052661 -0.121256 Vib (Bot) 6 0.741742D+00 -0.129747 -0.298753 Vib (Bot) 7 0.616366D+00 -0.210161 -0.483914 Vib (Bot) 8 0.567675D+00 -0.245900 -0.566205 Vib (Bot) 9 0.546029D+00 -0.262785 -0.605084 Vib (Bot) 10 0.442694D+00 -0.353897 -0.814878 Vib (Bot) 11 0.406303D+00 -0.391150 -0.900657 Vib (Bot) 12 0.375433D+00 -0.425467 -0.979674 Vib (Bot) 13 0.336052D+00 -0.473594 -1.090491 Vib (Bot) 14 0.285179D+00 -0.544882 -1.254637 Vib (Bot) 15 0.249366D+00 -0.603162 -1.388833 Vib (Bot) 16 0.245783D+00 -0.609449 -1.403308 Vib (V=0) 0.414089D+03 2.617094 6.026082 Vib (V=0) 1 0.413510D+01 0.616486 1.419511 Vib (V=0) 2 0.279345D+01 0.446140 1.027276 Vib (V=0) 3 0.197953D+01 0.296563 0.682862 Vib (V=0) 4 0.174801D+01 0.242544 0.558479 Vib (V=0) 5 0.151718D+01 0.181037 0.416853 Vib (V=0) 6 0.139453D+01 0.144428 0.332557 Vib (V=0) 7 0.129367D+01 0.111823 0.257481 Vib (V=0) 8 0.125648D+01 0.099154 0.228311 Vib (V=0) 9 0.124037D+01 0.093551 0.215409 Vib (V=0) 10 0.116782D+01 0.067374 0.155135 Vib (V=0) 11 0.114427D+01 0.058528 0.134765 Vib (V=0) 12 0.112526D+01 0.051253 0.118014 Vib (V=0) 13 0.110244D+01 0.042354 0.097523 Vib (V=0) 14 0.107561D+01 0.031655 0.072888 Vib (V=0) 15 0.105873D+01 0.024787 0.057074 Vib (V=0) 16 0.105714D+01 0.024134 0.055571 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772683D+06 5.888001 13.557624 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021061 0.000039551 -0.000016490 2 6 -0.000021477 0.000002368 0.000004563 3 6 0.000012806 -0.000042453 -0.000012827 4 1 -0.000003925 -0.000000396 0.000003527 5 6 0.000035572 0.000005299 0.000006310 6 1 0.000001588 0.000000846 0.000001524 7 1 -0.000013252 -0.000003733 0.000003147 8 1 -0.000004121 0.000001570 0.000009817 9 6 0.000005613 0.000001182 0.000001119 10 6 -0.000021655 0.000003489 -0.000002018 11 6 -0.000000149 0.000000051 0.000003515 12 1 -0.000000184 0.000000436 -0.000000220 13 1 -0.000000013 -0.000000221 -0.000000430 14 6 0.000004192 0.000000000 -0.000009253 15 1 0.000000998 0.000000561 -0.000001364 16 1 -0.000000192 -0.000000231 0.000000506 17 8 -0.000010754 -0.000023512 -0.000037913 18 16 0.000010127 0.000013501 0.000065773 19 8 0.000025888 0.000001693 -0.000019288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065773 RMS 0.000016212 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055398 RMS 0.000015127 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 --- -0.06422 0.00215 0.01086 0.01139 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02945 0.04200 0.04422 0.04656 Eigenvalues --- 0.06080 0.07774 0.07993 0.08517 0.08589 Eigenvalues --- 0.09240 0.10117 0.10407 0.10655 0.10774 Eigenvalues --- 0.10868 0.14119 0.14727 0.14863 0.16119 Eigenvalues --- 0.18472 0.22874 0.25905 0.26379 0.26833 Eigenvalues --- 0.26938 0.27186 0.27651 0.27936 0.28115 Eigenvalues --- 0.28725 0.36838 0.37733 0.39063 0.45021 Eigenvalues --- 0.49932 0.53993 0.61822 0.75672 0.76879 Eigenvalues --- 0.83746 Eigenvectors required to have negative eigenvalues: R7 R18 D4 D5 D3 1 -0.77733 0.21978 0.18896 -0.18256 0.16072 R9 R1 D11 R4 D15 1 -0.15878 0.15194 -0.14969 0.14616 0.14241 Angle between quadratic step and forces= 74.27 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111398 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62290 0.00005 0.00000 0.00010 0.00010 2.62300 R2 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R3 2.79268 0.00000 0.00000 0.00002 0.00002 2.79270 R4 2.62388 0.00001 0.00000 0.00005 0.00005 2.62393 R5 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R6 2.81292 0.00001 0.00000 -0.00001 -0.00001 2.81291 R7 3.67303 0.00001 0.00000 0.00003 0.00003 3.67305 R8 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R9 2.66851 -0.00001 0.00000 -0.00008 -0.00008 2.66843 R10 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R11 2.81187 -0.00001 0.00000 -0.00003 -0.00003 2.81185 R12 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78058 0.00004 0.00000 0.00015 0.00015 2.78073 R19 2.70168 0.00002 0.00000 0.00003 0.00003 2.70171 A1 2.09278 0.00000 0.00000 -0.00010 -0.00010 2.09269 A2 2.09821 0.00000 0.00000 0.00016 0.00016 2.09838 A3 2.03314 0.00000 0.00000 -0.00004 -0.00004 2.03309 A4 2.11555 0.00001 0.00000 0.00002 0.00002 2.11557 A5 2.08771 0.00001 0.00000 -0.00001 -0.00001 2.08770 A6 1.70044 -0.00004 0.00000 -0.00019 -0.00019 1.70025 A7 2.04576 -0.00002 0.00000 -0.00007 -0.00007 2.04569 A8 1.66664 0.00001 0.00000 0.00026 0.00026 1.66690 A9 1.58660 0.00003 0.00000 0.00013 0.00013 1.58672 A10 2.10147 0.00000 0.00000 -0.00006 -0.00006 2.10142 A11 2.09095 0.00001 0.00000 0.00006 0.00006 2.09101 A12 2.08279 -0.00001 0.00000 0.00002 0.00002 2.08281 A13 2.06055 -0.00002 0.00000 -0.00003 -0.00003 2.06052 A14 2.11446 0.00001 0.00000 0.00003 0.00003 2.11449 A15 2.09722 0.00001 0.00000 0.00003 0.00003 2.09725 A16 2.01235 0.00002 0.00000 0.00002 0.00002 2.01237 A17 2.10577 -0.00001 0.00000 -0.00001 -0.00001 2.10576 A18 2.16492 -0.00001 0.00000 -0.00002 -0.00002 2.16491 A19 2.01076 -0.00001 0.00000 -0.00004 -0.00004 2.01072 A20 2.11987 0.00001 0.00000 0.00004 0.00004 2.11991 A21 2.15254 0.00001 0.00000 0.00000 0.00000 2.15254 A22 2.15578 0.00000 0.00000 -0.00001 -0.00001 2.15578 A23 2.15452 0.00000 0.00000 0.00001 0.00001 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15390 0.00000 0.00000 0.00001 0.00001 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.08090 -0.00001 0.00000 -0.00012 -0.00012 2.08077 A29 2.24496 -0.00001 0.00000 -0.00010 -0.00010 2.24486 D1 -0.04162 0.00000 0.00000 -0.00008 -0.00008 -0.04170 D2 -3.04700 -0.00001 0.00000 -0.00026 -0.00026 -3.04726 D3 -2.80825 0.00000 0.00000 -0.00014 -0.00014 -2.80839 D4 0.46955 -0.00001 0.00000 -0.00032 -0.00032 0.46924 D5 -0.41402 0.00001 0.00000 0.00128 0.00128 -0.41275 D6 2.72223 0.00001 0.00000 0.00166 0.00166 2.72389 D7 3.09017 0.00001 0.00000 0.00124 0.00124 3.09140 D8 -0.05676 0.00001 0.00000 0.00162 0.00162 -0.05515 D9 2.91502 0.00001 0.00000 0.00052 0.00052 2.91553 D10 -0.06826 0.00000 0.00000 0.00027 0.00027 -0.06798 D11 -0.51218 0.00001 0.00000 0.00028 0.00028 -0.51189 D12 2.78773 0.00000 0.00000 0.00004 0.00004 2.78777 D13 1.15119 0.00002 0.00000 0.00032 0.00032 1.15151 D14 -1.83208 0.00001 0.00000 0.00007 0.00007 -1.83201 D15 0.53399 -0.00001 0.00000 0.00070 0.00070 0.53469 D16 -2.59049 -0.00001 0.00000 0.00083 0.00083 -2.58966 D17 -2.88198 0.00000 0.00000 0.00049 0.00049 -2.88148 D18 0.27672 0.00000 0.00000 0.00062 0.00062 0.27734 D19 -1.19518 0.00002 0.00000 0.00085 0.00085 -1.19432 D20 1.96353 0.00002 0.00000 0.00098 0.00098 1.96450 D21 -0.89883 0.00004 0.00000 0.00069 0.00069 -0.89814 D22 -3.03713 0.00003 0.00000 0.00065 0.00065 -3.03648 D23 1.19615 0.00005 0.00000 0.00069 0.00069 1.19683 D24 0.00451 0.00001 0.00000 -0.00045 -0.00045 0.00406 D25 2.98941 0.00001 0.00000 -0.00021 -0.00021 2.98919 D26 -3.00233 -0.00001 0.00000 -0.00062 -0.00062 -3.00296 D27 -0.01743 0.00000 0.00000 -0.00038 -0.00038 -0.01782 D28 -0.07170 0.00001 0.00000 -0.00139 -0.00139 -0.07309 D29 3.07534 0.00000 0.00000 -0.00177 -0.00177 3.07356 D30 3.05212 0.00001 0.00000 -0.00152 -0.00152 3.05061 D31 -0.08402 0.00000 0.00000 -0.00190 -0.00190 -0.08592 D32 3.11153 0.00000 0.00000 -0.00015 -0.00015 3.11138 D33 -0.02694 0.00000 0.00000 -0.00015 -0.00015 -0.02709 D34 -0.01139 0.00000 0.00000 -0.00001 -0.00001 -0.01140 D35 3.13332 0.00000 0.00000 -0.00001 -0.00001 3.13331 D36 -3.13538 0.00000 0.00000 -0.00033 -0.00033 -3.13571 D37 -0.00708 0.00000 0.00000 -0.00032 -0.00032 -0.00740 D38 0.00043 0.00000 0.00000 0.00008 0.00008 0.00051 D39 3.12873 0.00000 0.00000 0.00009 0.00009 3.12882 D40 1.85570 0.00006 0.00000 0.00017 0.00017 1.85587 Item Value Threshold Converged? 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