Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14268. 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 16-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\DA_TS_opt_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.76385 -1.06392 -0.48499 C 1.63297 -1.54393 0.08681 C 0.61507 -0.65128 0.63573 C 0.85338 0.78029 0.5347 C 2.07066 1.23446 -0.11915 C 2.99132 0.35994 -0.59486 H 3.53077 -1.73151 -0.87769 H 1.45218 -2.61412 0.17482 H 2.21971 2.31163 -0.20066 H 3.91161 0.69577 -1.0664 S -1.99339 -0.14235 -0.62602 O -1.44536 1.20202 -0.47386 C -0.12717 1.68282 0.89254 H -0.89739 1.46675 1.62599 H -0.05416 2.73465 0.63624 C -0.57497 -1.15403 1.09651 H -0.79893 -2.21058 1.07098 H -1.2229 -0.62163 1.77982 O -3.25431 -0.65444 -0.20246 Add virtual bond connecting atoms C13 and O12 Dist= 3.70D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3551 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4461 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4609 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4548 calculate D2E/DX2 analytically ! ! R7 R(3,16) 1.3716 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4545 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.3799 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.356 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0872 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4597 calculate D2E/DX2 analytically ! ! R14 R(11,19) 1.4253 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.9585 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0853 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0851 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.0803 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.0818 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8051 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.4839 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.711 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5726 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3861 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0307 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4544 calculate D2E/DX2 analytically ! ! A8 A(2,3,16) 120.45 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 121.7462 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3975 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 120.6111 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 120.4678 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6381 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.1567 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.2009 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1033 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 118.0499 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8467 calculate D2E/DX2 analytically ! ! A19 A(12,11,19) 129.2006 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 123.4694 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 97.8614 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 123.3223 calculate D2E/DX2 analytically ! ! A23 A(4,13,15) 121.6654 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 86.845 calculate D2E/DX2 analytically ! ! A25 A(12,13,15) 96.8034 calculate D2E/DX2 analytically ! ! A26 A(14,13,15) 113.601 calculate D2E/DX2 analytically ! ! A27 A(3,16,17) 122.0331 calculate D2E/DX2 analytically ! ! A28 A(3,16,18) 123.4691 calculate D2E/DX2 analytically ! ! A29 A(17,16,18) 111.8446 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1944 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9747 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.8642 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0838 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2297 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.6802 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.8267 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.2634 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5884 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,16) 173.92 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.4196 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,16) -7.2489 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.9077 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) 172.6474 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,5) -172.3318 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,13) -0.5921 calculate D2E/DX2 analytically ! ! D17 D(2,3,16,17) 0.0185 calculate D2E/DX2 analytically ! ! D18 D(2,3,16,18) 160.0375 calculate D2E/DX2 analytically ! ! D19 D(4,3,16,17) 173.0586 calculate D2E/DX2 analytically ! ! D20 D(4,3,16,18) -26.9224 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.8864 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 178.8609 calculate D2E/DX2 analytically ! ! D23 D(13,4,5,6) -173.6384 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,9) 7.1089 calculate D2E/DX2 analytically ! ! D25 D(3,4,13,12) -64.0535 calculate D2E/DX2 analytically ! ! D26 D(3,4,13,14) 27.338 calculate D2E/DX2 analytically ! ! D27 D(3,4,13,15) -167.0954 calculate D2E/DX2 analytically ! ! D28 D(5,4,13,12) 107.5148 calculate D2E/DX2 analytically ! ! D29 D(5,4,13,14) -161.0937 calculate D2E/DX2 analytically ! ! D30 D(5,4,13,15) 4.4729 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.335 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -178.7586 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.4424 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.464 calculate D2E/DX2 analytically ! ! D35 D(19,11,12,13) 101.3962 calculate D2E/DX2 analytically ! ! D36 D(11,12,13,4) 57.9871 calculate D2E/DX2 analytically ! ! D37 D(11,12,13,14) -65.2286 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,15) -178.6344 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. 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 2.763848 -1.063917 -0.484994 2 6 0 1.632967 -1.543933 0.086812 3 6 0 0.615067 -0.651280 0.635731 4 6 0 0.853377 0.780285 0.534695 5 6 0 2.070664 1.234456 -0.119152 6 6 0 2.991324 0.359938 -0.594855 7 1 0 3.530766 -1.731509 -0.877694 8 1 0 1.452179 -2.614117 0.174823 9 1 0 2.219708 2.311629 -0.200657 10 1 0 3.911612 0.695773 -1.066397 11 16 0 -1.993385 -0.142348 -0.626015 12 8 0 -1.445360 1.202016 -0.473863 13 6 0 -0.127172 1.682815 0.892542 14 1 0 -0.897394 1.466752 1.625994 15 1 0 -0.054162 2.734650 0.636240 16 6 0 -0.574969 -1.154032 1.096510 17 1 0 -0.798933 -2.210579 1.070980 18 1 0 -1.222904 -0.621627 1.779821 19 8 0 -3.254309 -0.654439 -0.202461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355090 0.000000 3 C 2.458364 1.460911 0.000000 4 C 2.844424 2.492057 1.454778 0.000000 5 C 2.428346 2.820185 2.498922 1.454502 0.000000 6 C 1.446091 2.436089 2.860682 2.454260 1.355983 7 H 1.089980 2.137077 3.458128 3.933493 3.391789 8 H 2.135171 1.088910 2.183099 3.465550 3.909023 9 H 3.430925 3.910532 3.471779 2.180050 1.090486 10 H 2.179885 3.396822 3.947024 3.453033 2.139285 11 S 4.847725 3.952593 2.941944 3.209759 4.320763 12 O 4.780377 4.163014 2.985174 2.545435 3.534020 13 C 4.219021 3.762870 2.462696 1.379888 2.460698 14 H 4.925977 4.223273 2.784640 2.174251 3.450922 15 H 4.860808 4.631905 3.451433 2.157193 2.708521 16 C 3.695534 2.458962 1.371591 2.469290 3.765911 17 H 4.053307 2.706869 2.149477 3.458757 4.638886 18 H 4.606430 3.445711 2.165169 2.797613 4.230689 19 O 6.038685 4.975977 3.959122 4.413039 5.650682 6 7 8 9 10 6 C 0.000000 7 H 2.178336 0.000000 8 H 3.436041 2.491448 0.000000 9 H 2.135388 4.303977 4.999306 0.000000 10 H 1.087229 2.464214 4.306368 2.494601 0.000000 11 S 5.010049 5.753696 4.315425 4.894189 5.980416 12 O 4.517510 5.790551 4.835225 3.839089 5.413366 13 C 3.699645 5.307716 4.633907 2.664270 4.596028 14 H 4.612953 6.008821 4.927462 3.710363 5.565062 15 H 4.053374 5.923705 5.575955 2.459640 4.773191 16 C 4.227442 4.592170 2.662834 4.637205 5.313130 17 H 4.873255 4.772120 2.456307 5.583871 5.933338 18 H 4.935815 5.558021 3.701635 4.937394 6.016623 19 O 6.339627 6.903134 5.112114 6.225948 7.343016 11 12 13 14 15 11 S 0.000000 12 O 1.459725 0.000000 13 C 3.019932 1.958533 0.000000 14 H 2.976902 2.186264 1.085300 0.000000 15 H 3.692017 2.348771 1.085071 1.816100 0.000000 16 C 2.450000 2.962198 2.879206 2.693106 3.950308 17 H 2.929861 3.801343 3.954949 3.720282 5.019858 18 H 2.571264 2.907620 2.701545 2.119185 3.733407 19 O 1.425330 2.606220 4.054722 3.660293 4.736062 16 17 18 19 16 C 0.000000 17 H 1.080326 0.000000 18 H 1.081753 1.790803 0.000000 19 O 3.019235 3.173656 2.838508 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.763848 -1.063917 -0.484994 2 6 0 1.632967 -1.543933 0.086812 3 6 0 0.615067 -0.651280 0.635731 4 6 0 0.853377 0.780285 0.534695 5 6 0 2.070664 1.234456 -0.119152 6 6 0 2.991324 0.359938 -0.594855 7 1 0 3.530766 -1.731509 -0.877694 8 1 0 1.452179 -2.614117 0.174823 9 1 0 2.219708 2.311629 -0.200657 10 1 0 3.911612 0.695773 -1.066397 11 16 0 -1.993385 -0.142348 -0.626015 12 8 0 -1.445360 1.202016 -0.473863 13 6 0 -0.127172 1.682815 0.892542 14 1 0 -0.897394 1.466752 1.625994 15 1 0 -0.054162 2.734650 0.636240 16 6 0 -0.574969 -1.154032 1.096510 17 1 0 -0.798933 -2.210579 1.070980 18 1 0 -1.222904 -0.621627 1.779821 19 8 0 -3.254309 -0.654439 -0.202461 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110434 0.6892994 0.5921433 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4138651793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.306677308834E-02 A.U. after 22 cycles NFock= 21 Conv=0.66D-08 -V/T= 0.9999 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=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=6.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=5.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.05D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.99D-05 Max=2.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.00D-05 Max=1.02D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.56D-06 Max=2.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.31D-07 Max=6.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.71D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.55D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.25D-09 Max=5.45D-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 -- -1.17256 -1.10086 -1.08479 -1.01505 -0.98853 Alpha occ. eigenvalues -- -0.90264 -0.84613 -0.77381 -0.75270 -0.71690 Alpha occ. eigenvalues -- -0.63414 -0.61109 -0.59042 -0.56907 -0.54866 Alpha occ. eigenvalues -- -0.54224 -0.52764 -0.51809 -0.51158 -0.49588 Alpha occ. eigenvalues -- -0.48053 -0.45620 -0.44988 -0.43401 -0.43118 Alpha occ. eigenvalues -- -0.39765 -0.37616 -0.34677 -0.30779 Alpha virt. eigenvalues -- -0.03270 -0.02064 0.01852 0.03231 0.04239 Alpha virt. eigenvalues -- 0.08939 0.10012 0.14278 0.14417 0.16145 Alpha virt. eigenvalues -- 0.16983 0.18226 0.18807 0.19280 0.20515 Alpha virt. eigenvalues -- 0.20775 0.20962 0.21293 0.21611 0.22325 Alpha virt. eigenvalues -- 0.22508 0.22647 0.23920 0.27194 0.28165 Alpha virt. eigenvalues -- 0.28686 0.29343 0.32382 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.056508 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259975 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.793812 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.171978 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.062065 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.228415 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860187 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840694 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859456 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846565 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.815245 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.618520 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.058954 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857411 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853945 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.547424 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826095 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826287 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.616465 Mulliken charges: 1 1 C -0.056508 2 C -0.259975 3 C 0.206188 4 C -0.171978 5 C -0.062065 6 C -0.228415 7 H 0.139813 8 H 0.159306 9 H 0.140544 10 H 0.153435 11 S 1.184755 12 O -0.618520 13 C -0.058954 14 H 0.142589 15 H 0.146055 16 C -0.547424 17 H 0.173905 18 H 0.173713 19 O -0.616465 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083305 2 C -0.100669 3 C 0.206188 4 C -0.171978 5 C 0.078479 6 C -0.074979 11 S 1.184755 12 O -0.618520 13 C 0.229690 16 C -0.199806 19 O -0.616465 APT charges: 1 1 C -0.056508 2 C -0.259975 3 C 0.206188 4 C -0.171978 5 C -0.062065 6 C -0.228415 7 H 0.139813 8 H 0.159306 9 H 0.140544 10 H 0.153435 11 S 1.184755 12 O -0.618520 13 C -0.058954 14 H 0.142589 15 H 0.146055 16 C -0.547424 17 H 0.173905 18 H 0.173713 19 O -0.616465 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.083305 2 C -0.100669 3 C 0.206188 4 C -0.171978 5 C 0.078479 6 C -0.074979 11 S 1.184755 12 O -0.618520 13 C 0.229690 16 C -0.199806 19 O -0.616465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1843 Y= 0.8252 Z= -0.6487 Tot= 2.4234 N-N= 3.374138651793D+02 E-N=-6.033493233022D+02 KE=-3.431861699032D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.268 16.072 107.007 -16.598 -1.630 39.294 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 -0.000001911 -0.000018043 0.000001539 2 6 0.000004246 0.000002217 -0.000002260 3 6 -0.000016212 0.000005448 -0.000004826 4 6 -0.000007711 0.000000927 -0.000002322 5 6 0.000003427 -0.000018961 0.000000569 6 6 0.000003917 0.000023290 -0.000001297 7 1 0.000001584 0.000000076 -0.000002028 8 1 -0.000000026 -0.000002936 0.000000573 9 1 0.000001235 0.000007361 -0.000004890 10 1 0.000002289 -0.000000690 0.000001666 11 16 0.003977079 -0.002800243 0.004763727 12 8 0.000171385 0.000056613 0.000198820 13 6 -0.000198159 -0.000060951 -0.000202410 14 1 -0.000004296 0.000002894 0.000002083 15 1 0.000007615 -0.000006175 0.000010201 16 6 -0.003908265 0.002792004 -0.004767621 17 1 -0.000005449 0.000014136 0.000000437 18 1 -0.000006165 -0.000003194 -0.000002046 19 8 -0.000024581 0.000006228 0.000010085 ------------------------------------------------------------------- Cartesian Forces: Max 0.004767621 RMS 0.001272590 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018608774 RMS 0.003693477 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10951 0.00738 0.00875 0.00956 0.01129 Eigenvalues --- 0.01586 0.01972 0.02228 0.02291 0.02355 Eigenvalues --- 0.02604 0.02819 0.03044 0.03241 0.04235 Eigenvalues --- 0.05051 0.06435 0.06963 0.07779 0.08391 Eigenvalues --- 0.10188 0.10486 0.10683 0.10948 0.11169 Eigenvalues --- 0.11193 0.14065 0.14862 0.15030 0.16488 Eigenvalues --- 0.19297 0.21559 0.25577 0.26258 0.26307 Eigenvalues --- 0.26645 0.27276 0.27487 0.27910 0.28072 Eigenvalues --- 0.28477 0.40466 0.41375 0.41819 0.45295 Eigenvalues --- 0.49376 0.59220 0.63663 0.66779 0.70449 Eigenvalues --- 0.79233 Eigenvectors required to have negative eigenvalues: R15 D20 D18 R13 D26 1 -0.67585 -0.29170 -0.23893 0.23672 0.17355 D25 R7 A20 A19 R9 1 0.16953 0.16755 -0.16359 -0.16066 0.15175 RFO step: Lambda0=2.308335318D-03 Lambda=-3.69584290D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04694984 RMS(Int)= 0.00305558 Iteration 2 RMS(Cart)= 0.00428280 RMS(Int)= 0.00044472 Iteration 3 RMS(Cart)= 0.00000645 RMS(Int)= 0.00044471 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56075 0.00050 0.00000 -0.00206 -0.00206 2.55869 R2 2.73272 0.00087 0.00000 0.00425 0.00425 2.73696 R3 2.05976 0.00000 0.00000 0.00033 0.00033 2.06010 R4 2.76072 -0.00030 0.00000 0.00109 0.00109 2.76181 R5 2.05774 0.00000 0.00000 0.00072 0.00072 2.05846 R6 2.74913 -0.00329 0.00000 0.00981 0.00982 2.75895 R7 2.59193 0.00077 0.00000 -0.00027 -0.00027 2.59166 R8 2.74861 -0.00048 0.00000 0.00935 0.00935 2.75796 R9 2.60761 -0.00338 0.00000 -0.02041 -0.02041 2.58720 R10 2.56244 0.00035 0.00000 -0.00409 -0.00409 2.55835 R11 2.06072 0.00001 0.00000 0.00031 0.00031 2.06103 R12 2.05457 0.00000 0.00000 0.00091 0.00091 2.05548 R13 2.75848 0.00059 0.00000 -0.01404 -0.01404 2.74444 R14 2.69348 0.00002 0.00000 0.00474 0.00474 2.69823 R15 3.70109 -0.00557 0.00000 0.22790 0.22790 3.92899 R16 2.05092 0.00000 0.00000 -0.00376 -0.00376 2.04716 R17 2.05049 -0.00001 0.00000 -0.00348 -0.00348 2.04701 R18 2.04152 -0.00001 0.00000 0.00389 0.00389 2.04541 R19 2.04422 0.00000 0.00000 0.00622 0.00622 2.05043 A1 2.10845 0.00014 0.00000 0.00025 0.00025 2.10870 A2 2.12029 -0.00007 0.00000 0.00110 0.00110 2.12139 A3 2.05444 -0.00007 0.00000 -0.00135 -0.00135 2.05310 A4 2.12184 -0.00097 0.00000 0.00099 0.00099 2.12283 A5 2.11859 0.00051 0.00000 0.00000 0.00000 2.11859 A6 2.04257 0.00047 0.00000 -0.00097 -0.00097 2.04160 A7 2.04997 0.00053 0.00000 0.00091 0.00091 2.05088 A8 2.10225 0.00355 0.00000 0.00003 0.00002 2.10227 A9 2.12487 -0.00431 0.00000 -0.00173 -0.00174 2.12314 A10 2.06643 0.00162 0.00000 -0.00491 -0.00490 2.06152 A11 2.10506 -0.00908 0.00000 0.00546 0.00546 2.11052 A12 2.10256 0.00723 0.00000 -0.00003 -0.00003 2.10253 A13 2.12299 -0.00136 0.00000 0.00125 0.00125 2.12423 A14 2.04477 0.00068 0.00000 -0.00337 -0.00337 2.04140 A15 2.11535 0.00067 0.00000 0.00213 0.00213 2.11748 A16 2.09620 0.00000 0.00000 0.00152 0.00152 2.09772 A17 2.06036 0.00000 0.00000 -0.00227 -0.00227 2.05809 A18 2.12663 0.00000 0.00000 0.00074 0.00075 2.12737 A19 2.25498 -0.00004 0.00000 -0.00606 -0.00606 2.24892 A20 2.15495 -0.01861 0.00000 -0.02555 -0.02555 2.12940 A21 1.70800 -0.01430 0.00000 -0.04180 -0.04130 1.66670 A22 2.15238 -0.00061 0.00000 0.01468 0.01190 2.16428 A23 2.12346 0.00198 0.00000 0.00887 0.00784 2.13130 A24 1.51573 0.00025 0.00000 -0.07726 -0.07686 1.43887 A25 1.68954 0.01108 0.00000 0.02998 0.03013 1.71967 A26 1.98271 -0.00041 0.00000 -0.00211 -0.00303 1.97968 A27 2.12988 0.00001 0.00000 -0.00219 -0.00246 2.12742 A28 2.15494 0.00000 0.00000 -0.00696 -0.00722 2.14772 A29 1.95206 -0.00001 0.00000 -0.00306 -0.00334 1.94871 D1 -0.02085 -0.00073 0.00000 0.00034 0.00033 -0.02051 D2 -3.14115 -0.00138 0.00000 -0.00064 -0.00064 3.14139 D3 3.12177 0.00013 0.00000 0.00056 0.00056 3.12232 D4 0.00146 -0.00052 0.00000 -0.00042 -0.00042 0.00104 D5 0.00401 0.00055 0.00000 0.00135 0.00135 0.00536 D6 -3.13601 0.00070 0.00000 0.00165 0.00166 -3.13436 D7 -3.13857 -0.00028 0.00000 0.00114 0.00114 -3.13743 D8 0.00460 -0.00013 0.00000 0.00144 0.00144 0.00604 D9 0.01027 -0.00040 0.00000 -0.00164 -0.00163 0.00864 D10 3.03548 -0.00286 0.00000 -0.00913 -0.00914 3.02634 D11 3.13146 0.00023 0.00000 -0.00069 -0.00069 3.13077 D12 -0.12652 -0.00223 0.00000 -0.00819 -0.00819 -0.13471 D13 0.01584 0.00168 0.00000 0.00121 0.00121 0.01705 D14 3.01327 0.00048 0.00000 0.00535 0.00535 3.01861 D15 -3.00776 0.00361 0.00000 0.00868 0.00868 -2.99908 D16 -0.01033 0.00241 0.00000 0.01282 0.01282 0.00248 D17 0.00032 0.00110 0.00000 0.02865 0.02860 0.02892 D18 2.79318 0.00111 0.00000 -0.01648 -0.01644 2.77674 D19 3.02044 -0.00111 0.00000 0.02101 0.02097 3.04141 D20 -0.46988 -0.00110 0.00000 -0.02412 -0.02408 -0.49396 D21 -0.03292 -0.00190 0.00000 0.00042 0.00042 -0.03251 D22 3.12171 -0.00127 0.00000 -0.00034 -0.00034 3.12137 D23 -3.03056 0.00069 0.00000 -0.00418 -0.00417 -3.03474 D24 0.12407 0.00133 0.00000 -0.00494 -0.00493 0.11914 D25 -1.11794 0.00995 0.00000 0.04328 0.04339 -1.07456 D26 0.47714 0.00070 0.00000 -0.07531 -0.07556 0.40158 D27 -2.91637 0.00550 0.00000 0.03232 0.03245 -2.88392 D28 1.87649 0.00822 0.00000 0.04712 0.04724 1.92372 D29 -2.81161 -0.00102 0.00000 -0.07148 -0.07171 -2.88332 D30 0.07807 0.00377 0.00000 0.03616 0.03629 0.11436 D31 0.02330 0.00077 0.00000 -0.00166 -0.00165 0.02165 D32 -3.11993 0.00061 0.00000 -0.00197 -0.00197 -3.12190 D33 -3.13186 0.00011 0.00000 -0.00091 -0.00090 -3.13276 D34 0.00810 -0.00005 0.00000 -0.00122 -0.00122 0.00688 D35 1.76970 0.00001 0.00000 0.04027 0.04027 1.80997 D36 1.01207 -0.00119 0.00000 -0.01472 -0.01300 0.99906 D37 -1.13845 -0.00025 0.00000 -0.01856 -0.02043 -1.15888 D38 -3.11776 0.00022 0.00000 -0.00799 -0.00784 -3.12560 Item Value Threshold Converged? Maximum Force 0.018609 0.000450 NO RMS Force 0.003693 0.000300 NO Maximum Displacement 0.202000 0.001800 NO RMS Displacement 0.048076 0.001200 NO Predicted change in Energy=-7.881763D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.747754 -1.062715 -0.495080 2 6 0 1.609354 -1.531397 0.068564 3 6 0 0.604050 -0.630397 0.628487 4 6 0 0.865152 0.803857 0.549360 5 6 0 2.096009 1.244104 -0.099615 6 6 0 2.999305 0.360715 -0.585933 7 1 0 3.504879 -1.736613 -0.896406 8 1 0 1.410658 -2.599922 0.141541 9 1 0 2.262812 2.319901 -0.165582 10 1 0 3.925958 0.685302 -1.053987 11 16 0 -1.973453 -0.231430 -0.594439 12 8 0 -1.483681 1.133023 -0.507508 13 6 0 -0.088092 1.714023 0.919926 14 1 0 -0.903478 1.495001 1.598701 15 1 0 -0.016330 2.762424 0.657066 16 6 0 -0.598332 -1.119566 1.071048 17 1 0 -0.829831 -2.176603 1.045833 18 1 0 -1.230887 -0.587839 1.774225 19 8 0 -3.228921 -0.761333 -0.168140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353998 0.000000 3 C 2.458611 1.461489 0.000000 4 C 2.849410 2.497681 1.459973 0.000000 5 C 2.429522 2.822857 2.503963 1.459451 0.000000 6 C 1.448339 2.437297 2.862580 2.457615 1.353818 7 H 1.090155 2.136889 3.458875 3.938576 3.391823 8 H 2.134507 1.089290 2.183291 3.471254 3.912084 9 H 3.433050 3.913352 3.476535 2.182426 1.090648 10 H 2.180850 3.397135 3.949286 3.457356 2.138176 11 S 4.794863 3.868591 2.880668 3.230755 4.356900 12 O 4.767228 4.122846 2.959520 2.596601 3.604566 13 C 4.213614 3.760171 2.461768 1.369086 2.455725 14 H 4.925173 4.220750 2.780517 2.169527 3.456031 15 H 4.857910 4.628832 3.449192 2.150488 2.709214 16 C 3.694900 2.459362 1.371448 2.472550 3.770526 17 H 4.051454 2.705730 2.149639 3.464476 4.644764 18 H 4.604871 3.444786 2.163683 2.798302 4.235037 19 O 5.993193 4.904889 3.917068 4.441403 5.690462 6 7 8 9 10 6 C 0.000000 7 H 2.179629 0.000000 8 H 3.437789 2.491666 0.000000 9 H 2.134837 4.304897 5.002515 0.000000 10 H 1.087712 2.463293 4.306823 2.495442 0.000000 11 S 5.007897 5.689366 4.195668 4.963783 5.987874 12 O 4.549700 5.768170 4.767950 3.944844 5.455574 13 C 3.692028 5.302395 4.632737 2.659354 4.589902 14 H 4.614211 6.008536 4.924118 3.717330 5.569185 15 H 4.050594 5.920602 5.572864 2.463141 4.773235 16 C 4.228453 4.592164 2.662983 4.641695 5.314370 17 H 4.874723 4.770283 2.452903 5.590216 5.934415 18 H 4.936054 5.556926 3.700256 4.942037 6.017701 19 O 6.342266 6.842924 5.000200 6.297074 7.353215 11 12 13 14 15 11 S 0.000000 12 O 1.452297 0.000000 13 C 3.103654 2.079133 0.000000 14 H 2.989193 2.214448 1.083310 0.000000 15 H 3.789427 2.482800 1.083231 1.811096 0.000000 16 C 2.335293 2.889610 2.883125 2.684678 3.947145 17 H 2.789635 3.714030 3.962701 3.713726 5.020648 18 H 2.507788 2.869073 2.708205 2.115710 3.734629 19 O 1.427840 2.598003 4.144403 3.690590 4.839273 16 17 18 19 16 C 0.000000 17 H 1.082384 0.000000 18 H 1.085042 1.793201 0.000000 19 O 2.929832 3.038478 2.791956 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.712525 -1.144983 -0.447552 2 6 0 1.557681 -1.556124 0.127434 3 6 0 0.579125 -0.603551 0.647993 4 6 0 0.885691 0.817799 0.516450 5 6 0 2.132384 1.194422 -0.142266 6 6 0 3.009250 0.265414 -0.590457 7 1 0 3.449573 -1.856961 -0.819422 8 1 0 1.325060 -2.614376 0.239431 9 1 0 2.333329 2.261202 -0.247693 10 1 0 3.947528 0.542883 -1.065601 11 16 0 -1.979653 -0.170181 -0.602245 12 8 0 -1.447391 1.180524 -0.564058 13 6 0 -0.039796 1.770760 0.847711 14 1 0 -0.864361 1.603172 1.530035 15 1 0 0.066068 2.805747 0.546072 16 6 0 -0.639839 -1.037705 1.102424 17 1 0 -0.904496 -2.087150 1.115700 18 1 0 -1.258060 -0.460270 1.781901 19 8 0 -3.252897 -0.643967 -0.162808 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0146760 0.6928670 0.5934885 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5202392322 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:\Computational lab\Y3 Transition States\DA_TS_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999675 0.023554 0.000591 0.009722 Ang= 2.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.368780195430E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238298 0.000363798 -0.000129202 2 6 -0.000396996 0.000104980 0.000313534 3 6 0.001514007 0.000461766 -0.000018014 4 6 0.001514970 -0.001588213 -0.000899828 5 6 -0.000443422 0.000056696 0.000426572 6 6 0.000173043 -0.000454664 -0.000087300 7 1 -0.000002957 -0.000005360 -0.000000755 8 1 0.000016194 0.000002228 0.000006687 9 1 -0.000000615 -0.000003484 -0.000008100 10 1 -0.000017178 0.000001898 -0.000014523 11 16 -0.000577259 -0.001143882 -0.000945453 12 8 0.000314414 0.001733815 0.000316773 13 6 -0.001503488 0.000573598 -0.000499393 14 1 -0.000264161 0.000012147 0.000184657 15 1 0.000276157 0.000486432 0.000450164 16 6 -0.000997822 -0.000144106 -0.000302086 17 1 0.000261550 -0.000350285 0.000439392 18 1 0.000271795 -0.000058789 0.000693198 19 8 -0.000376530 -0.000048574 0.000073678 ------------------------------------------------------------------- Cartesian Forces: Max 0.001733815 RMS 0.000601626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002693470 RMS 0.000694520 Search for a saddle point. Step number 2 out of a maximum of 96 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 --- -0.11498 0.00737 0.00873 0.00957 0.01129 Eigenvalues --- 0.01623 0.01946 0.02272 0.02292 0.02511 Eigenvalues --- 0.02621 0.02793 0.03048 0.03227 0.04237 Eigenvalues --- 0.05054 0.06429 0.06960 0.07810 0.08399 Eigenvalues --- 0.10229 0.10609 0.10694 0.10949 0.11171 Eigenvalues --- 0.11195 0.14062 0.14862 0.15030 0.16488 Eigenvalues --- 0.19361 0.21729 0.25591 0.26258 0.26306 Eigenvalues --- 0.26646 0.27281 0.27488 0.27911 0.28072 Eigenvalues --- 0.28478 0.40475 0.41390 0.41856 0.45295 Eigenvalues --- 0.49460 0.59418 0.63663 0.66823 0.70477 Eigenvalues --- 0.79801 Eigenvectors required to have negative eigenvalues: R15 D20 R13 D18 D26 1 -0.68929 -0.27738 0.23222 -0.22474 0.18163 D25 R7 A20 A19 R9 1 0.16871 0.16457 -0.16358 -0.15451 0.14798 RFO step: Lambda0=9.259291039D-06 Lambda=-1.09068564D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00840020 RMS(Int)= 0.00003608 Iteration 2 RMS(Cart)= 0.00004656 RMS(Int)= 0.00000814 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55869 0.00015 0.00000 0.00067 0.00067 2.55935 R2 2.73696 -0.00043 0.00000 -0.00085 -0.00086 2.73611 R3 2.06010 0.00000 0.00000 0.00001 0.00001 2.06010 R4 2.76181 -0.00027 0.00000 -0.00099 -0.00099 2.76083 R5 2.05846 0.00000 0.00000 -0.00011 -0.00011 2.05835 R6 2.75895 -0.00004 0.00000 -0.00173 -0.00173 2.75722 R7 2.59166 0.00087 0.00000 0.00112 0.00112 2.59278 R8 2.75796 -0.00029 0.00000 -0.00189 -0.00189 2.75608 R9 2.58720 0.00244 0.00000 0.00364 0.00364 2.59084 R10 2.55835 0.00022 0.00000 0.00091 0.00091 2.55926 R11 2.06103 0.00000 0.00000 -0.00005 -0.00005 2.06098 R12 2.05548 -0.00001 0.00000 -0.00012 -0.00012 2.05536 R13 2.74444 0.00149 0.00000 0.00419 0.00419 2.74863 R14 2.69823 0.00037 0.00000 0.00008 0.00008 2.69831 R15 3.92899 0.00066 0.00000 -0.01281 -0.01281 3.91618 R16 2.04716 0.00031 0.00000 0.00149 0.00149 2.04865 R17 2.04701 0.00038 0.00000 0.00103 0.00103 2.04805 R18 2.04541 0.00028 0.00000 0.00041 0.00041 2.04582 R19 2.05043 0.00026 0.00000 0.00003 0.00003 2.05047 A1 2.10870 -0.00009 0.00000 0.00016 0.00016 2.10885 A2 2.12139 0.00004 0.00000 -0.00040 -0.00040 2.12099 A3 2.05310 0.00005 0.00000 0.00024 0.00024 2.05334 A4 2.12283 0.00012 0.00000 -0.00051 -0.00051 2.12233 A5 2.11859 -0.00007 0.00000 -0.00011 -0.00011 2.11848 A6 2.04160 -0.00004 0.00000 0.00061 0.00061 2.04221 A7 2.05088 0.00002 0.00000 0.00008 0.00008 2.05096 A8 2.10227 -0.00041 0.00000 0.00130 0.00130 2.10357 A9 2.12314 0.00044 0.00000 -0.00116 -0.00116 2.12197 A10 2.06152 -0.00015 0.00000 0.00116 0.00116 2.06268 A11 2.11052 0.00124 0.00000 -0.00086 -0.00087 2.10964 A12 2.10253 -0.00105 0.00000 0.00064 0.00063 2.10316 A13 2.12423 0.00019 0.00000 -0.00065 -0.00065 2.12359 A14 2.04140 -0.00009 0.00000 0.00085 0.00084 2.04224 A15 2.11748 -0.00010 0.00000 -0.00019 -0.00019 2.11730 A16 2.09772 -0.00008 0.00000 -0.00018 -0.00018 2.09754 A17 2.05809 0.00005 0.00000 0.00042 0.00042 2.05852 A18 2.12737 0.00004 0.00000 -0.00024 -0.00024 2.12713 A19 2.24892 -0.00022 0.00000 -0.00284 -0.00284 2.24608 A20 2.12940 0.00269 0.00000 -0.00229 -0.00229 2.12711 A21 1.66670 0.00263 0.00000 0.00770 0.00769 1.67439 A22 2.16428 0.00016 0.00000 -0.00055 -0.00057 2.16370 A23 2.13130 -0.00025 0.00000 0.00087 0.00083 2.13213 A24 1.43887 -0.00017 0.00000 -0.00174 -0.00174 1.43713 A25 1.71967 -0.00164 0.00000 0.00568 0.00566 1.72533 A26 1.97968 -0.00005 0.00000 -0.00199 -0.00201 1.97767 A27 2.12742 -0.00018 0.00000 -0.00147 -0.00149 2.12593 A28 2.14772 -0.00025 0.00000 -0.00148 -0.00150 2.14622 A29 1.94871 0.00009 0.00000 -0.00069 -0.00071 1.94800 D1 -0.02051 0.00015 0.00000 0.00043 0.00043 -0.02008 D2 3.14139 0.00028 0.00000 0.00051 0.00051 -3.14129 D3 3.12232 -0.00002 0.00000 0.00001 0.00001 3.12233 D4 0.00104 0.00011 0.00000 0.00009 0.00009 0.00113 D5 0.00536 -0.00011 0.00000 -0.00035 -0.00035 0.00501 D6 -3.13436 -0.00014 0.00000 -0.00026 -0.00026 -3.13462 D7 -3.13743 0.00005 0.00000 0.00006 0.00006 -3.13737 D8 0.00604 0.00003 0.00000 0.00015 0.00015 0.00619 D9 0.00864 0.00008 0.00000 0.00104 0.00104 0.00968 D10 3.02634 0.00055 0.00000 0.00290 0.00290 3.02924 D11 3.13077 -0.00004 0.00000 0.00096 0.00096 3.13174 D12 -0.13471 0.00043 0.00000 0.00282 0.00282 -0.13189 D13 0.01705 -0.00035 0.00000 -0.00250 -0.00250 0.01455 D14 3.01861 -0.00001 0.00000 0.00515 0.00515 3.02376 D15 -2.99908 -0.00076 0.00000 -0.00457 -0.00457 -3.00365 D16 0.00248 -0.00042 0.00000 0.00308 0.00308 0.00556 D17 0.02892 0.00025 0.00000 0.00558 0.00557 0.03450 D18 2.77674 -0.00083 0.00000 -0.00621 -0.00621 2.77053 D19 3.04141 0.00071 0.00000 0.00761 0.00761 3.04902 D20 -0.49396 -0.00037 0.00000 -0.00418 -0.00418 -0.49814 D21 -0.03251 0.00040 0.00000 0.00269 0.00270 -0.02981 D22 3.12137 0.00025 0.00000 0.00150 0.00150 3.12287 D23 -3.03474 -0.00013 0.00000 -0.00480 -0.00480 -3.03954 D24 0.11914 -0.00027 0.00000 -0.00600 -0.00600 0.11314 D25 -1.07456 -0.00170 0.00000 -0.00904 -0.00903 -1.08359 D26 0.40158 -0.00015 0.00000 -0.00601 -0.00601 0.39557 D27 -2.88392 -0.00142 0.00000 -0.02126 -0.02126 -2.90518 D28 1.92372 -0.00128 0.00000 -0.00117 -0.00116 1.92256 D29 -2.88332 0.00028 0.00000 0.00186 0.00186 -2.88147 D30 0.11436 -0.00099 0.00000 -0.01339 -0.01339 0.10097 D31 0.02165 -0.00017 0.00000 -0.00127 -0.00127 0.02037 D32 -3.12190 -0.00014 0.00000 -0.00136 -0.00136 -3.12326 D33 -3.13276 -0.00002 0.00000 -0.00001 -0.00002 -3.13278 D34 0.00688 0.00001 0.00000 -0.00010 -0.00010 0.00677 D35 1.80997 0.00015 0.00000 0.00773 0.00773 1.81770 D36 0.99906 -0.00005 0.00000 -0.00662 -0.00664 0.99243 D37 -1.15888 0.00004 0.00000 -0.00528 -0.00528 -1.16416 D38 -3.12560 -0.00002 0.00000 -0.00261 -0.00259 -3.12819 Item Value Threshold Converged? Maximum Force 0.002693 0.000450 NO RMS Force 0.000695 0.000300 NO Maximum Displacement 0.026212 0.001800 NO RMS Displacement 0.008384 0.001200 NO Predicted change in Energy=-4.998304D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.751113 -1.063448 -0.493565 2 6 0 1.613078 -1.533570 0.070466 3 6 0 0.605919 -0.633326 0.626896 4 6 0 0.863393 0.800376 0.542940 5 6 0 2.093558 1.242574 -0.103775 6 6 0 2.999676 0.359854 -0.587393 7 1 0 3.509947 -1.736876 -0.892458 8 1 0 1.417035 -2.602351 0.145983 9 1 0 2.258167 2.318539 -0.172024 10 1 0 3.925911 0.685748 -1.055225 11 16 0 -1.980264 -0.219508 -0.601903 12 8 0 -1.491312 1.146894 -0.504545 13 6 0 -0.092066 1.709824 0.916678 14 1 0 -0.906943 1.487637 1.596294 15 1 0 -0.015718 2.761928 0.668030 16 6 0 -0.595550 -1.122631 1.073601 17 1 0 -0.821720 -2.181231 1.058281 18 1 0 -1.224593 -0.589733 1.779066 19 8 0 -3.236707 -0.750168 -0.179288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354352 0.000000 3 C 2.458108 1.460966 0.000000 4 C 2.848099 2.496510 1.459056 0.000000 5 C 2.429413 2.822799 2.503188 1.458453 0.000000 6 C 1.447886 2.437311 2.861989 2.456709 1.354301 7 H 1.090160 2.136976 3.458271 3.937291 3.391946 8 H 2.134715 1.089233 2.183173 3.470252 3.911970 9 H 3.432815 3.913270 3.475875 2.182060 1.090621 10 H 2.180665 3.397315 3.948650 3.456340 2.138417 11 S 4.807275 3.884707 2.893015 3.230668 4.356815 12 O 4.783712 4.141589 2.974512 2.600372 3.608471 13 C 4.214676 3.760744 2.462014 1.371014 2.456950 14 H 4.925132 4.219757 2.779743 2.171629 3.457354 15 H 4.861909 4.632641 3.451938 2.153176 2.711672 16 C 3.695899 2.460323 1.372040 2.471452 3.769843 17 H 4.052506 2.706194 2.149478 3.463404 4.644530 18 H 4.603857 3.444201 2.163370 2.796444 4.232324 19 O 6.004241 4.918995 3.928023 4.442593 5.691085 6 7 8 9 10 6 C 0.000000 7 H 2.179384 0.000000 8 H 3.437623 2.491523 0.000000 9 H 2.135138 4.304923 5.002378 0.000000 10 H 1.087651 2.463458 4.306850 2.495480 0.000000 11 S 5.013549 5.703441 4.216505 4.958908 5.992319 12 O 4.560183 5.786121 4.789416 3.942323 5.464632 13 C 3.693714 5.303509 4.633164 2.660715 4.591435 14 H 4.615416 6.008351 4.922629 3.719579 5.570463 15 H 4.054461 5.924919 5.576809 2.464313 4.776669 16 C 4.228749 4.593233 2.664685 4.640791 5.314673 17 H 4.875287 4.771391 2.453905 5.589927 5.935190 18 H 4.934197 5.555974 3.700782 4.939070 6.015626 19 O 6.347534 6.855622 5.019332 6.293700 7.357460 11 12 13 14 15 11 S 0.000000 12 O 1.454513 0.000000 13 C 3.097371 2.072354 0.000000 14 H 2.983024 2.207061 1.084099 0.000000 15 H 3.789608 2.482064 1.083779 1.811015 0.000000 16 C 2.353801 2.905801 2.881133 2.680238 3.948480 17 H 2.819006 3.737271 3.961409 3.709085 5.023620 18 H 2.525296 2.881301 2.704495 2.109449 3.732213 19 O 1.427885 2.598277 4.140226 3.686226 4.840200 16 17 18 19 16 C 0.000000 17 H 1.082599 0.000000 18 H 1.085060 1.792959 0.000000 19 O 2.946892 3.067846 2.812382 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722448 -1.133924 -0.453375 2 6 0 1.570835 -1.554582 0.122041 3 6 0 0.586898 -0.609864 0.645299 4 6 0 0.883014 0.812889 0.515165 5 6 0 2.126172 1.200459 -0.141670 6 6 0 3.009400 0.278351 -0.593063 7 1 0 3.463867 -1.840196 -0.827445 8 1 0 1.345956 -2.614665 0.231961 9 1 0 2.319803 2.268800 -0.244667 10 1 0 3.945182 0.563749 -1.068294 11 16 0 -1.984263 -0.167590 -0.604925 12 8 0 -1.458999 1.187690 -0.550872 13 6 0 -0.048554 1.759407 0.855698 14 1 0 -0.870742 1.581609 1.539558 15 1 0 0.056641 2.800336 0.572894 16 6 0 -0.628359 -1.051849 1.103873 17 1 0 -0.882861 -2.103943 1.122572 18 1 0 -1.244548 -0.479368 1.789389 19 8 0 -3.255528 -0.650214 -0.169250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117136 0.6906240 0.5919227 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3091884184 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:\Computational lab\Y3 Transition States\DA_TS_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003074 -0.000445 -0.001577 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372441158163E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020522 -0.000029321 0.000016131 2 6 0.000033404 -0.000015643 -0.000036841 3 6 -0.000249488 -0.000020675 -0.000052677 4 6 -0.000038468 0.000218520 0.000154130 5 6 0.000030267 -0.000034956 -0.000036442 6 6 -0.000018198 0.000036436 0.000004725 7 1 -0.000000791 -0.000000576 -0.000000085 8 1 -0.000002443 -0.000000256 -0.000003389 9 1 0.000002686 -0.000000543 0.000000139 10 1 0.000001415 0.000001349 0.000003132 11 16 0.000212289 -0.000014768 0.000276170 12 8 0.000017860 -0.000259641 0.000120975 13 6 -0.000106452 -0.000047192 -0.000107071 14 1 0.000064230 0.000006230 0.000007498 15 1 0.000094469 -0.000022337 -0.000035143 16 6 0.000050234 0.000106895 -0.000043321 17 1 -0.000090360 0.000099611 -0.000121610 18 1 -0.000063628 -0.000022446 -0.000151386 19 8 0.000083497 -0.000000687 0.000005063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276170 RMS 0.000091275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001154878 RMS 0.000273076 Search for a saddle point. Step number 3 out of a maximum of 96 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 --- -0.12500 0.00474 0.00778 0.00937 0.01130 Eigenvalues --- 0.01470 0.01664 0.02198 0.02279 0.02421 Eigenvalues --- 0.02637 0.02773 0.03046 0.03215 0.04246 Eigenvalues --- 0.05056 0.06509 0.06958 0.07857 0.08429 Eigenvalues --- 0.10274 0.10676 0.10946 0.11114 0.11184 Eigenvalues --- 0.11321 0.14068 0.14862 0.15033 0.16488 Eigenvalues --- 0.19535 0.22434 0.25658 0.26260 0.26313 Eigenvalues --- 0.26652 0.27304 0.27490 0.27920 0.28072 Eigenvalues --- 0.28546 0.40509 0.41423 0.42029 0.45297 Eigenvalues --- 0.49684 0.60094 0.63664 0.66924 0.70564 Eigenvalues --- 0.81767 Eigenvectors required to have negative eigenvalues: R15 D20 R13 D18 A25 1 -0.69018 -0.27961 0.23496 -0.23232 0.19402 A20 R7 A19 R9 R6 1 -0.18649 0.16220 -0.15739 0.14564 -0.14463 RFO step: Lambda0=7.705387796D-06 Lambda=-1.43967521D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00337925 RMS(Int)= 0.00000477 Iteration 2 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55935 0.00001 0.00000 -0.00020 -0.00020 2.55915 R2 2.73611 0.00008 0.00000 0.00027 0.00027 2.73638 R3 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R4 2.76083 0.00001 0.00000 0.00028 0.00028 2.76111 R5 2.05835 0.00000 0.00000 0.00004 0.00004 2.05839 R6 2.75722 -0.00016 0.00000 0.00072 0.00072 2.75794 R7 2.59278 -0.00008 0.00000 -0.00043 -0.00043 2.59235 R8 2.75608 -0.00001 0.00000 0.00054 0.00054 2.75662 R9 2.59084 -0.00041 0.00000 -0.00113 -0.00113 2.58971 R10 2.55926 0.00000 0.00000 -0.00028 -0.00028 2.55898 R11 2.06098 0.00000 0.00000 0.00003 0.00003 2.06101 R12 2.05536 0.00000 0.00000 0.00004 0.00004 2.05540 R13 2.74863 -0.00010 0.00000 -0.00131 -0.00131 2.74732 R14 2.69831 -0.00007 0.00000 -0.00007 -0.00007 2.69824 R15 3.91618 -0.00041 0.00000 0.01052 0.01052 3.92671 R16 2.04865 -0.00004 0.00000 -0.00032 -0.00032 2.04833 R17 2.04805 -0.00001 0.00000 -0.00007 -0.00007 2.04798 R18 2.04582 -0.00008 0.00000 0.00000 0.00000 2.04581 R19 2.05047 -0.00007 0.00000 0.00005 0.00005 2.05052 A1 2.10885 0.00001 0.00000 -0.00004 -0.00004 2.10881 A2 2.12099 -0.00001 0.00000 0.00009 0.00009 2.12108 A3 2.05334 -0.00001 0.00000 -0.00005 -0.00005 2.05329 A4 2.12233 -0.00006 0.00000 0.00013 0.00013 2.12246 A5 2.11848 0.00003 0.00000 -0.00001 -0.00001 2.11847 A6 2.04221 0.00003 0.00000 -0.00012 -0.00012 2.04209 A7 2.05096 0.00003 0.00000 0.00002 0.00002 2.05097 A8 2.10357 0.00019 0.00000 -0.00043 -0.00043 2.10314 A9 2.12197 -0.00024 0.00000 0.00042 0.00042 2.12239 A10 2.06268 0.00009 0.00000 -0.00042 -0.00042 2.06226 A11 2.10964 -0.00065 0.00000 0.00057 0.00057 2.11022 A12 2.10316 0.00054 0.00000 -0.00008 -0.00008 2.10308 A13 2.12359 -0.00008 0.00000 0.00023 0.00023 2.12382 A14 2.04224 0.00004 0.00000 -0.00020 -0.00020 2.04204 A15 2.11730 0.00004 0.00000 -0.00002 -0.00002 2.11727 A16 2.09754 0.00001 0.00000 0.00008 0.00008 2.09762 A17 2.05852 0.00000 0.00000 -0.00011 -0.00011 2.05841 A18 2.12713 -0.00001 0.00000 0.00003 0.00003 2.12716 A19 2.24608 0.00006 0.00000 0.00107 0.00107 2.24714 A20 2.12711 -0.00115 0.00000 0.00096 0.00096 2.12807 A21 1.67439 -0.00109 0.00000 -0.00189 -0.00189 1.67250 A22 2.16370 -0.00007 0.00000 0.00086 0.00085 2.16456 A23 2.13213 0.00007 0.00000 -0.00073 -0.00073 2.13140 A24 1.43713 0.00002 0.00000 -0.00480 -0.00480 1.43233 A25 1.72533 0.00090 0.00000 0.00492 0.00492 1.73025 A26 1.97767 0.00004 0.00000 0.00017 0.00018 1.97785 A27 2.12593 0.00006 0.00000 0.00046 0.00046 2.12639 A28 2.14622 0.00008 0.00000 0.00049 0.00049 2.14671 A29 1.94800 -0.00005 0.00000 -0.00031 -0.00031 1.94769 D1 -0.02008 -0.00006 0.00000 -0.00039 -0.00039 -0.02047 D2 -3.14129 -0.00011 0.00000 -0.00052 -0.00052 3.14138 D3 3.12233 0.00001 0.00000 -0.00017 -0.00017 3.12216 D4 0.00113 -0.00004 0.00000 -0.00030 -0.00030 0.00083 D5 0.00501 0.00004 0.00000 0.00015 0.00015 0.00517 D6 -3.13462 0.00006 0.00000 0.00031 0.00031 -3.13430 D7 -3.13737 -0.00002 0.00000 -0.00006 -0.00006 -3.13742 D8 0.00619 -0.00001 0.00000 0.00010 0.00010 0.00629 D9 0.00968 -0.00003 0.00000 0.00027 0.00027 0.00995 D10 3.02924 -0.00023 0.00000 0.00029 0.00029 3.02953 D11 3.13174 0.00002 0.00000 0.00039 0.00039 3.13213 D12 -0.13189 -0.00018 0.00000 0.00042 0.00042 -0.13147 D13 0.01455 0.00013 0.00000 0.00007 0.00007 0.01461 D14 3.02376 0.00001 0.00000 0.00065 0.00065 3.02441 D15 -3.00365 0.00030 0.00000 0.00011 0.00011 -3.00355 D16 0.00556 0.00017 0.00000 0.00069 0.00069 0.00625 D17 0.03450 -0.00005 0.00000 -0.00067 -0.00067 0.03382 D18 2.77053 0.00022 0.00000 0.00123 0.00123 2.77176 D19 3.04902 -0.00024 0.00000 -0.00068 -0.00068 3.04834 D20 -0.49814 0.00003 0.00000 0.00122 0.00122 -0.49691 D21 -0.02981 -0.00015 0.00000 -0.00030 -0.00030 -0.03011 D22 3.12287 -0.00010 0.00000 -0.00044 -0.00044 3.12242 D23 -3.03954 0.00006 0.00000 -0.00093 -0.00093 -3.04047 D24 0.11314 0.00012 0.00000 -0.00108 -0.00108 0.11206 D25 -1.08359 0.00082 0.00000 0.00351 0.00351 -1.08008 D26 0.39557 0.00011 0.00000 -0.00351 -0.00352 0.39205 D27 -2.90518 0.00044 0.00000 -0.00098 -0.00098 -2.90616 D28 1.92256 0.00065 0.00000 0.00408 0.00408 1.92664 D29 -2.88147 -0.00005 0.00000 -0.00294 -0.00294 -2.88441 D30 0.10097 0.00027 0.00000 -0.00041 -0.00041 0.10056 D31 0.02037 0.00007 0.00000 0.00020 0.00020 0.02057 D32 -3.12326 0.00005 0.00000 0.00003 0.00003 -3.12323 D33 -3.13278 0.00001 0.00000 0.00035 0.00035 -3.13243 D34 0.00677 0.00000 0.00000 0.00019 0.00019 0.00696 D35 1.81770 -0.00008 0.00000 0.00480 0.00480 1.82250 D36 0.99243 -0.00005 0.00000 -0.00469 -0.00468 0.98775 D37 -1.16416 -0.00008 0.00000 -0.00556 -0.00557 -1.16973 D38 -3.12819 -0.00005 0.00000 -0.00480 -0.00479 -3.13298 Item Value Threshold Converged? Maximum Force 0.001155 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.018327 0.001800 NO RMS Displacement 0.003380 0.001200 NO Predicted change in Energy=-3.346297D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.750053 -1.063487 -0.493878 2 6 0 1.611516 -1.532728 0.069614 3 6 0 0.605051 -0.631839 0.626644 4 6 0 0.863823 0.802065 0.543508 5 6 0 2.094712 1.243087 -0.103276 6 6 0 2.999935 0.359771 -0.587075 7 1 0 3.508337 -1.737387 -0.893026 8 1 0 1.414249 -2.601368 0.144234 9 1 0 2.260250 2.318935 -0.171389 10 1 0 3.926502 0.684927 -1.054814 11 16 0 -1.979165 -0.224232 -0.600525 12 8 0 -1.494724 1.143023 -0.502931 13 6 0 -0.089670 1.712294 0.918168 14 1 0 -0.906393 1.490962 1.595573 15 1 0 -0.010858 2.764387 0.670403 16 6 0 -0.596457 -1.120828 1.072886 17 1 0 -0.823808 -2.179156 1.056408 18 1 0 -1.226158 -0.588027 1.777877 19 8 0 -3.234270 -0.759866 -0.180342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354244 0.000000 3 C 2.458236 1.461114 0.000000 4 C 2.848564 2.496974 1.459436 0.000000 5 C 2.429470 2.822857 2.503442 1.458739 0.000000 6 C 1.448030 2.437315 2.862145 2.456994 1.354156 7 H 1.090163 2.136935 3.458425 3.937754 3.391942 8 H 2.134629 1.089254 2.183246 3.470698 3.912050 9 H 3.432883 3.913342 3.476148 2.182197 1.090637 10 H 2.180741 3.397277 3.948824 3.456639 2.138322 11 S 4.804292 3.879979 2.889681 3.231823 4.358528 12 O 4.784026 4.139587 2.972395 2.602697 3.613003 13 C 4.214601 3.760884 2.462232 1.370415 2.456630 14 H 4.925506 4.220322 2.780210 2.171424 3.457479 15 H 4.861152 4.632304 3.451900 2.152180 2.710416 16 C 3.695560 2.459951 1.371810 2.471877 3.770125 17 H 4.052232 2.706000 2.149540 3.463934 4.644823 18 H 4.604040 3.444273 2.163465 2.797149 4.233190 19 O 6.000218 4.913394 3.925303 4.444992 5.693489 6 7 8 9 10 6 C 0.000000 7 H 2.179484 0.000000 8 H 3.437668 2.491502 0.000000 9 H 2.135006 4.304908 5.002471 0.000000 10 H 1.087672 2.463461 4.306839 2.495359 0.000000 11 S 5.013251 5.699814 4.209596 4.962307 5.992483 12 O 4.563171 5.786152 4.785542 3.948736 5.468465 13 C 3.693337 5.303431 4.633404 2.660314 4.591054 14 H 4.615511 6.008761 4.923304 3.719586 5.570558 15 H 4.053184 5.924105 5.576658 2.462716 4.775283 16 C 4.228674 4.592852 2.664081 4.641224 5.314603 17 H 4.875264 4.771052 2.453410 5.590324 5.935121 18 H 4.934692 5.556095 3.700551 4.940152 6.016182 19 O 6.346994 6.850271 5.010510 6.298321 7.357226 11 12 13 14 15 11 S 0.000000 12 O 1.453821 0.000000 13 C 3.102701 2.077924 0.000000 14 H 2.985897 2.207015 1.083929 0.000000 15 H 3.797544 2.491464 1.083743 1.810949 0.000000 16 C 2.348632 2.900880 2.882248 2.681550 3.949660 17 H 2.811051 3.730756 3.962506 3.710429 5.024789 18 H 2.521144 2.875891 2.705953 2.111322 3.733917 19 O 1.427846 2.598282 4.148109 3.693117 4.851239 16 17 18 19 16 C 0.000000 17 H 1.082598 0.000000 18 H 1.085086 1.792789 0.000000 19 O 2.942607 3.058474 2.810101 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718993 -1.139514 -0.450628 2 6 0 1.565956 -1.555304 0.125219 3 6 0 0.584656 -0.606449 0.646354 4 6 0 0.885077 0.815511 0.513191 5 6 0 2.129815 1.197477 -0.144569 6 6 0 3.010245 0.271710 -0.593498 7 1 0 3.458407 -1.848825 -0.822918 8 1 0 1.337619 -2.614464 0.237099 9 1 0 2.326627 2.264984 -0.250314 10 1 0 3.946990 0.553099 -1.069269 11 16 0 -1.983641 -0.168392 -0.603533 12 8 0 -1.460022 1.186915 -0.552924 13 6 0 -0.042555 1.765667 0.851925 14 1 0 -0.867009 1.592292 1.533920 15 1 0 0.067323 2.805546 0.567186 16 6 0 -0.631610 -1.044327 1.105509 17 1 0 -0.889495 -2.095563 1.125877 18 1 0 -1.247336 -0.468778 1.788911 19 8 0 -3.254769 -0.652246 -0.168949 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110383 0.6909089 0.5919578 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3152337536 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:\Computational lab\Y3 Transition States\DA_TS_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001548 -0.000006 0.000614 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372750107829E-02 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005327 0.000008223 -0.000008382 2 6 -0.000014121 0.000003193 -0.000001438 3 6 0.000003467 0.000025583 -0.000079422 4 6 0.000096862 -0.000041679 0.000092961 5 6 -0.000016807 -0.000004457 -0.000009130 6 6 0.000002188 -0.000010935 -0.000007625 7 1 0.000000299 0.000001238 -0.000000845 8 1 0.000002154 -0.000000141 0.000007633 9 1 0.000003291 0.000000047 0.000010732 10 1 0.000001941 -0.000001442 0.000002680 11 16 -0.000058354 -0.000036982 -0.000070897 12 8 0.000005986 0.000047859 -0.000014964 13 6 -0.000038369 0.000053623 0.000041789 14 1 0.000012834 -0.000009307 0.000012723 15 1 -0.000011735 0.000005445 -0.000053556 16 6 0.000009641 -0.000037813 0.000079680 17 1 -0.000000455 -0.000007645 -0.000018780 18 1 -0.000001507 0.000013550 -0.000001390 19 8 -0.000002642 -0.000008359 0.000018232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096862 RMS 0.000032079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000147905 RMS 0.000030977 Search for a saddle point. Step number 4 out of a maximum of 96 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 --- -0.12704 0.00712 0.00771 0.00918 0.01125 Eigenvalues --- 0.01660 0.01786 0.02220 0.02281 0.02422 Eigenvalues --- 0.02602 0.02777 0.03046 0.03229 0.04233 Eigenvalues --- 0.05057 0.06505 0.06955 0.07844 0.08430 Eigenvalues --- 0.10274 0.10675 0.10946 0.11118 0.11185 Eigenvalues --- 0.11329 0.14067 0.14862 0.15032 0.16488 Eigenvalues --- 0.19540 0.22440 0.25657 0.26260 0.26311 Eigenvalues --- 0.26652 0.27301 0.27490 0.27920 0.28072 Eigenvalues --- 0.28527 0.40510 0.41424 0.42024 0.45297 Eigenvalues --- 0.49707 0.60168 0.63664 0.66935 0.70571 Eigenvalues --- 0.81992 Eigenvectors required to have negative eigenvalues: R15 D20 R13 D18 A20 1 -0.69401 -0.28137 0.23320 -0.23229 -0.19134 A25 R7 A19 R9 R6 1 0.17646 0.16147 -0.15821 0.14413 -0.14391 RFO step: Lambda0=1.064581440D-07 Lambda=-6.16880642D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00090259 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55915 0.00000 0.00000 0.00004 0.00004 2.55919 R2 2.73638 -0.00001 0.00000 -0.00007 -0.00007 2.73631 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76111 0.00000 0.00000 -0.00003 -0.00003 2.76107 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75794 0.00001 0.00000 -0.00013 -0.00013 2.75781 R7 2.59235 0.00002 0.00000 0.00011 0.00011 2.59246 R8 2.75662 0.00000 0.00000 -0.00008 -0.00008 2.75654 R9 2.58971 0.00008 0.00000 0.00028 0.00028 2.58999 R10 2.55898 0.00001 0.00000 0.00005 0.00005 2.55903 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 -0.00001 -0.00001 2.05540 R13 2.74732 0.00007 0.00000 0.00027 0.00027 2.74760 R14 2.69824 0.00001 0.00000 0.00006 0.00006 2.69829 R15 3.92671 0.00008 0.00000 -0.00125 -0.00125 3.92545 R16 2.04833 0.00000 0.00000 -0.00002 -0.00002 2.04831 R17 2.04798 0.00002 0.00000 0.00007 0.00007 2.04805 R18 2.04581 0.00001 0.00000 0.00000 0.00000 2.04581 R19 2.05052 0.00001 0.00000 -0.00001 -0.00001 2.05051 A1 2.10881 0.00000 0.00000 -0.00003 -0.00003 2.10878 A2 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05329 0.00000 0.00000 0.00002 0.00002 2.05332 A4 2.12246 0.00001 0.00000 0.00002 0.00002 2.12248 A5 2.11847 0.00000 0.00000 -0.00001 -0.00001 2.11845 A6 2.04209 -0.00001 0.00000 -0.00001 -0.00001 2.04208 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05098 A8 2.10314 -0.00002 0.00000 -0.00011 -0.00011 2.10303 A9 2.12239 0.00003 0.00000 0.00012 0.00012 2.12251 A10 2.06226 -0.00001 0.00000 0.00001 0.00001 2.06226 A11 2.11022 0.00004 0.00000 -0.00010 -0.00011 2.11011 A12 2.10308 -0.00004 0.00000 -0.00005 -0.00005 2.10303 A13 2.12382 0.00001 0.00000 0.00004 0.00004 2.12386 A14 2.04204 -0.00001 0.00000 -0.00001 -0.00001 2.04203 A15 2.11727 0.00000 0.00000 -0.00003 -0.00003 2.11725 A16 2.09762 0.00000 0.00000 -0.00004 -0.00004 2.09758 A17 2.05841 0.00000 0.00000 0.00003 0.00003 2.05844 A18 2.12716 0.00000 0.00000 0.00001 0.00001 2.12716 A19 2.24714 0.00000 0.00000 -0.00024 -0.00024 2.24691 A20 2.12807 0.00015 0.00000 0.00017 0.00017 2.12825 A21 1.67250 0.00011 0.00000 0.00045 0.00045 1.67295 A22 2.16456 0.00000 0.00000 -0.00017 -0.00017 2.16439 A23 2.13140 -0.00002 0.00000 -0.00017 -0.00017 2.13124 A24 1.43233 0.00000 0.00000 0.00087 0.00087 1.43319 A25 1.73025 -0.00010 0.00000 -0.00149 -0.00149 1.72876 A26 1.97785 0.00002 0.00000 0.00035 0.00035 1.97820 A27 2.12639 0.00000 0.00000 -0.00004 -0.00004 2.12635 A28 2.14671 -0.00001 0.00000 -0.00011 -0.00011 2.14660 A29 1.94769 0.00001 0.00000 0.00027 0.00027 1.94796 D1 -0.02047 0.00001 0.00000 0.00030 0.00030 -0.02017 D2 3.14138 0.00001 0.00000 0.00042 0.00042 -3.14139 D3 3.12216 0.00000 0.00000 0.00015 0.00015 3.12231 D4 0.00083 0.00001 0.00000 0.00027 0.00027 0.00109 D5 0.00517 -0.00001 0.00000 -0.00024 -0.00024 0.00493 D6 -3.13430 -0.00001 0.00000 -0.00040 -0.00040 -3.13470 D7 -3.13742 0.00000 0.00000 -0.00010 -0.00010 -3.13752 D8 0.00629 0.00000 0.00000 -0.00026 -0.00026 0.00603 D9 0.00995 0.00000 0.00000 -0.00002 -0.00002 0.00993 D10 3.02953 0.00002 0.00000 0.00010 0.00010 3.02963 D11 3.13213 -0.00001 0.00000 -0.00013 -0.00013 3.13200 D12 -0.13147 0.00001 0.00000 -0.00001 -0.00001 -0.13148 D13 0.01461 -0.00001 0.00000 -0.00030 -0.00030 0.01431 D14 3.02441 -0.00002 0.00000 -0.00161 -0.00161 3.02280 D15 -3.00355 -0.00002 0.00000 -0.00041 -0.00041 -3.00395 D16 0.00625 -0.00004 0.00000 -0.00171 -0.00171 0.00454 D17 0.03382 -0.00002 0.00000 -0.00023 -0.00023 0.03359 D18 2.77176 0.00000 0.00000 0.00020 0.00020 2.77196 D19 3.04834 0.00000 0.00000 -0.00012 -0.00012 3.04822 D20 -0.49691 0.00001 0.00000 0.00032 0.00032 -0.49659 D21 -0.03011 0.00001 0.00000 0.00037 0.00037 -0.02974 D22 3.12242 0.00001 0.00000 0.00059 0.00059 3.12302 D23 -3.04047 0.00002 0.00000 0.00167 0.00167 -3.03879 D24 0.11206 0.00002 0.00000 0.00190 0.00190 0.11396 D25 -1.08008 -0.00005 0.00000 0.00087 0.00087 -1.07921 D26 0.39205 0.00002 0.00000 0.00221 0.00221 0.39427 D27 -2.90616 0.00001 0.00000 0.00242 0.00242 -2.90374 D28 1.92664 -0.00006 0.00000 -0.00046 -0.00046 1.92618 D29 -2.88441 0.00001 0.00000 0.00088 0.00088 -2.88353 D30 0.10056 -0.00001 0.00000 0.00109 0.00109 0.10165 D31 0.02057 0.00000 0.00000 -0.00010 -0.00010 0.02047 D32 -3.12323 0.00000 0.00000 0.00007 0.00007 -3.12316 D33 -3.13243 0.00000 0.00000 -0.00033 -0.00033 -3.13276 D34 0.00696 0.00000 0.00000 -0.00017 -0.00017 0.00679 D35 1.82250 -0.00004 0.00000 -0.00200 -0.00200 1.82051 D36 0.98775 0.00000 0.00000 0.00084 0.00084 0.98858 D37 -1.16973 0.00001 0.00000 0.00102 0.00102 -1.16871 D38 -3.13298 -0.00002 0.00000 0.00044 0.00044 -3.13254 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004597 0.001800 NO RMS Displacement 0.000903 0.001200 YES Predicted change in Energy=-2.552083D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.749868 -1.063382 -0.494313 2 6 0 1.611362 -1.532641 0.069273 3 6 0 0.605131 -0.631819 0.626785 4 6 0 0.864057 0.802014 0.544080 5 6 0 2.095026 1.243077 -0.102428 6 6 0 3.000061 0.359831 -0.586775 7 1 0 3.507915 -1.737261 -0.893945 8 1 0 1.414021 -2.601282 0.143696 9 1 0 2.260940 2.318921 -0.169705 10 1 0 3.926729 0.685048 -1.054263 11 16 0 -1.979323 -0.224490 -0.600549 12 8 0 -1.493987 1.142652 -0.503641 13 6 0 -0.090116 1.712250 0.917527 14 1 0 -0.906572 1.491191 1.595328 15 1 0 -0.011959 2.764006 0.667971 16 6 0 -0.596311 -1.120976 1.073204 17 1 0 -0.823695 -2.179287 1.056259 18 1 0 -1.225847 -0.588219 1.778368 19 8 0 -3.234376 -0.759099 -0.178809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354264 0.000000 3 C 2.458253 1.461096 0.000000 4 C 2.848552 2.496902 1.459369 0.000000 5 C 2.429433 2.822769 2.503353 1.458696 0.000000 6 C 1.447992 2.437280 2.862130 2.457005 1.354181 7 H 1.090162 2.136954 3.458435 3.937742 3.391927 8 H 2.134638 1.089255 2.183223 3.470618 3.911962 9 H 3.432841 3.913259 3.476056 2.182150 1.090639 10 H 2.180723 3.397264 3.948807 3.456637 2.138345 11 S 4.804194 3.879812 2.889926 3.232445 4.359152 12 O 4.782988 4.138673 2.972020 2.602715 3.612765 13 C 4.214610 3.760835 2.462226 1.370562 2.456681 14 H 4.925648 4.220474 2.780377 2.171455 3.457388 15 H 4.860812 4.631931 3.451684 2.152247 2.710374 16 C 3.695584 2.459911 1.371870 2.471950 3.770166 17 H 4.052144 2.705881 2.149570 3.463956 4.644789 18 H 4.604039 3.444226 2.163452 2.797126 4.233112 19 O 6.000276 4.913358 3.925175 4.444862 5.693600 6 7 8 9 10 6 C 0.000000 7 H 2.179464 0.000000 8 H 3.437630 2.491510 0.000000 9 H 2.135014 4.304891 5.002389 0.000000 10 H 1.087669 2.463471 4.306829 2.495363 0.000000 11 S 5.013571 5.699503 4.209255 4.963305 5.992877 12 O 4.562476 5.784916 4.784621 3.948999 5.467792 13 C 3.693394 5.303431 4.633336 2.660374 4.591094 14 H 4.615554 6.008917 4.923488 3.719356 5.570548 15 H 4.052988 5.923723 5.576253 2.462899 4.775083 16 C 4.228736 4.592837 2.663968 4.641292 5.314671 17 H 4.875222 4.770904 2.453207 5.590334 5.935086 18 H 4.934674 5.556083 3.700470 4.940054 6.016149 19 O 6.347177 6.850307 5.010514 6.298634 7.357541 11 12 13 14 15 11 S 0.000000 12 O 1.453966 0.000000 13 C 3.102357 2.077261 0.000000 14 H 2.986006 2.207307 1.083919 0.000000 15 H 3.796152 2.489552 1.083780 1.811182 0.000000 16 C 2.349013 2.901081 2.882297 2.681845 3.949527 17 H 2.811001 3.730664 3.962504 3.710778 5.024523 18 H 2.521760 2.876696 2.706121 2.111727 3.734156 19 O 1.427876 2.598293 4.146793 3.691888 4.849049 16 17 18 19 16 C 0.000000 17 H 1.082596 0.000000 18 H 1.085081 1.792948 0.000000 19 O 2.942428 3.058384 2.809615 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718797 -1.139412 -0.451086 2 6 0 1.565740 -1.555255 0.124731 3 6 0 0.584650 -0.606491 0.646372 4 6 0 0.885255 0.815416 0.513805 5 6 0 2.130128 1.197474 -0.143552 6 6 0 3.010390 0.271792 -0.593058 7 1 0 3.457991 -1.848689 -0.823877 8 1 0 1.337305 -2.614428 0.236292 9 1 0 2.327340 2.265005 -0.248340 10 1 0 3.947278 0.553280 -1.068484 11 16 0 -1.983794 -0.168543 -0.603815 12 8 0 -1.459262 1.186585 -0.553713 13 6 0 -0.043062 1.765537 0.851351 14 1 0 -0.867296 1.592390 1.533655 15 1 0 0.066194 2.805062 0.564942 16 6 0 -0.631597 -1.044557 1.105578 17 1 0 -0.889532 -2.095790 1.125357 18 1 0 -1.247199 -0.469108 1.789167 19 8 0 -3.254885 -0.651342 -0.167852 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112841 0.6908963 0.5919776 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3183617956 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:\Computational lab\Y3 Transition States\DA_TS_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 0.000013 0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778065002E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000058 0.000000903 -0.000000290 2 6 -0.000001055 -0.000000181 -0.000000739 3 6 0.000003261 0.000003135 -0.000008402 4 6 0.000007578 -0.000008430 0.000017153 5 6 -0.000002656 0.000002491 0.000003815 6 6 -0.000000586 -0.000001430 -0.000001036 7 1 -0.000000125 -0.000000118 -0.000000179 8 1 0.000000316 0.000000012 0.000000295 9 1 0.000000738 -0.000000172 0.000000868 10 1 -0.000000080 0.000000077 0.000000169 11 16 0.000003734 -0.000010941 0.000008282 12 8 0.000010007 0.000007657 0.000012828 13 6 -0.000026702 -0.000000920 -0.000034247 14 1 0.000005480 -0.000002351 0.000005279 15 1 0.000007544 0.000001921 0.000003084 16 6 -0.000007613 0.000008376 -0.000002231 17 1 -0.000001105 0.000002697 -0.000002045 18 1 -0.000000471 -0.000002141 -0.000005407 19 8 0.000001676 -0.000000587 0.000002803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034247 RMS 0.000007593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000045813 RMS 0.000009527 Search for a saddle point. Step number 5 out of a maximum of 96 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 --- -0.12884 0.00671 0.00763 0.00894 0.01114 Eigenvalues --- 0.01649 0.01803 0.02239 0.02283 0.02405 Eigenvalues --- 0.02651 0.02776 0.03048 0.03218 0.04181 Eigenvalues --- 0.05061 0.06474 0.06956 0.07835 0.08431 Eigenvalues --- 0.10275 0.10675 0.10946 0.11127 0.11185 Eigenvalues --- 0.11366 0.14066 0.14862 0.15031 0.16490 Eigenvalues --- 0.19554 0.22427 0.25658 0.26260 0.26310 Eigenvalues --- 0.26650 0.27301 0.27490 0.27923 0.28072 Eigenvalues --- 0.28515 0.40510 0.41428 0.42024 0.45296 Eigenvalues --- 0.49738 0.60235 0.63664 0.66951 0.70579 Eigenvalues --- 0.82222 Eigenvectors required to have negative eigenvalues: R15 D20 D18 R13 A20 1 -0.68245 -0.28373 -0.23567 0.23525 -0.19858 A19 A25 R7 D26 D25 1 -0.16467 0.16441 0.16253 0.15006 0.14829 RFO step: Lambda0=2.049569518D-08 Lambda=-2.39174472D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019351 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55919 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73631 0.00000 0.00000 0.00002 0.00002 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76107 0.00000 0.00000 0.00002 0.00002 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75781 -0.00001 0.00000 0.00003 0.00003 2.75783 R7 2.59246 0.00000 0.00000 -0.00004 -0.00004 2.59242 R8 2.75654 0.00000 0.00000 0.00003 0.00003 2.75656 R9 2.58999 -0.00001 0.00000 -0.00004 -0.00004 2.58994 R10 2.55903 0.00000 0.00000 -0.00001 -0.00001 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.74760 0.00001 0.00000 -0.00005 -0.00005 2.74754 R14 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 R15 3.92545 -0.00003 0.00000 0.00036 0.00036 3.92582 R16 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R19 2.05051 0.00000 0.00000 -0.00002 -0.00002 2.05049 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00001 0.00001 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10303 0.00001 0.00000 -0.00001 -0.00001 2.10302 A9 2.12251 -0.00001 0.00000 0.00002 0.00002 2.12253 A10 2.06226 0.00000 0.00000 -0.00001 -0.00001 2.06225 A11 2.11011 -0.00002 0.00000 0.00004 0.00004 2.11015 A12 2.10303 0.00001 0.00000 -0.00004 -0.00004 2.10299 A13 2.12386 0.00000 0.00000 0.00001 0.00001 2.12387 A14 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11724 A16 2.09758 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.24691 0.00000 0.00000 0.00005 0.00005 2.24696 A20 2.12825 -0.00005 0.00000 0.00003 0.00003 2.12827 A21 1.67295 -0.00002 0.00000 0.00010 0.00010 1.67305 A22 2.16439 0.00000 0.00000 -0.00002 -0.00002 2.16437 A23 2.13124 0.00000 0.00000 -0.00002 -0.00002 2.13122 A24 1.43319 -0.00001 0.00000 -0.00020 -0.00020 1.43299 A25 1.72876 0.00003 0.00000 0.00016 0.00016 1.72892 A26 1.97820 0.00000 0.00000 0.00003 0.00003 1.97823 A27 2.12635 0.00000 0.00000 0.00002 0.00002 2.12637 A28 2.14660 0.00000 0.00000 0.00004 0.00004 2.14664 A29 1.94796 0.00000 0.00000 0.00002 0.00002 1.94798 D1 -0.02017 0.00000 0.00000 0.00004 0.00004 -0.02013 D2 -3.14139 0.00000 0.00000 0.00005 0.00005 -3.14134 D3 3.12231 0.00000 0.00000 0.00002 0.00002 3.12233 D4 0.00109 0.00000 0.00000 0.00003 0.00003 0.00112 D5 0.00493 0.00000 0.00000 -0.00006 -0.00006 0.00486 D6 -3.13470 0.00000 0.00000 -0.00008 -0.00008 -3.13479 D7 -3.13752 0.00000 0.00000 -0.00005 -0.00005 -3.13757 D8 0.00603 0.00000 0.00000 -0.00007 -0.00007 0.00597 D9 0.00993 0.00000 0.00000 0.00008 0.00008 0.01000 D10 3.02963 -0.00001 0.00000 0.00014 0.00014 3.02977 D11 3.13200 0.00000 0.00000 0.00007 0.00007 3.13207 D12 -0.13148 -0.00001 0.00000 0.00013 0.00013 -0.13135 D13 0.01431 0.00000 0.00000 -0.00016 -0.00016 0.01414 D14 3.02280 0.00000 0.00000 -0.00026 -0.00026 3.02254 D15 -3.00395 0.00001 0.00000 -0.00023 -0.00023 -3.00418 D16 0.00454 0.00000 0.00000 -0.00032 -0.00032 0.00422 D17 0.03359 0.00000 0.00000 -0.00001 -0.00001 0.03358 D18 2.77196 0.00001 0.00000 0.00025 0.00025 2.77221 D19 3.04822 -0.00001 0.00000 0.00005 0.00005 3.04827 D20 -0.49659 0.00000 0.00000 0.00031 0.00031 -0.49628 D21 -0.02974 0.00000 0.00000 0.00015 0.00015 -0.02959 D22 3.12302 0.00000 0.00000 0.00015 0.00015 3.12317 D23 -3.03879 0.00000 0.00000 0.00024 0.00024 -3.03856 D24 0.11396 0.00000 0.00000 0.00024 0.00024 0.11420 D25 -1.07921 0.00003 0.00000 0.00029 0.00029 -1.07892 D26 0.39427 0.00001 0.00000 0.00011 0.00011 0.39437 D27 -2.90374 0.00001 0.00000 0.00003 0.00003 -2.90371 D28 1.92618 0.00003 0.00000 0.00019 0.00019 1.92637 D29 -2.88353 0.00001 0.00000 0.00001 0.00001 -2.88352 D30 0.10165 0.00000 0.00000 -0.00007 -0.00007 0.10158 D31 0.02047 0.00000 0.00000 -0.00003 -0.00003 0.02044 D32 -3.12316 0.00000 0.00000 -0.00001 -0.00001 -3.12317 D33 -3.13276 0.00000 0.00000 -0.00004 -0.00004 -3.13280 D34 0.00679 0.00000 0.00000 -0.00002 -0.00002 0.00677 D35 1.82051 -0.00001 0.00000 -0.00011 -0.00011 1.82039 D36 0.98858 0.00000 0.00000 -0.00012 -0.00012 0.98846 D37 -1.16871 0.00000 0.00000 -0.00009 -0.00009 -1.16880 D38 -3.13254 0.00000 0.00000 -0.00008 -0.00008 -3.13262 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000660 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-1.710879D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,16) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,13) 1.3706 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,12) 1.454 -DE/DX = 0.0 ! ! R14 R(11,19) 1.4279 -DE/DX = 0.0 ! ! R15 R(12,13) 2.0773 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0839 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0838 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0826 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0851 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5293 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6463 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6092 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3784 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0026 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5122 -DE/DX = 0.0 ! ! A8 A(2,3,16) 120.4947 -DE/DX = 0.0 ! ! A9 A(4,3,16) 121.6108 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1589 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.9006 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.4945 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6882 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9994 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1827 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.9397 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8775 -DE/DX = 0.0 ! ! A19 A(12,11,19) 128.7383 -DE/DX = 0.0 ! ! A20 A(11,12,13) 121.9395 -DE/DX = 0.0 ! ! A21 A(4,13,12) 95.8531 -DE/DX = 0.0 ! ! A22 A(4,13,14) 124.0104 -DE/DX = 0.0 ! ! A23 A(4,13,15) 122.111 -DE/DX = 0.0 ! ! A24 A(12,13,14) 82.116 -DE/DX = 0.0 ! ! A25 A(12,13,15) 99.0505 -DE/DX = 0.0 ! ! A26 A(14,13,15) 113.3426 -DE/DX = 0.0 ! ! A27 A(3,16,17) 121.8309 -DE/DX = 0.0 ! ! A28 A(3,16,18) 122.991 -DE/DX = 0.0 ! ! A29 A(17,16,18) 111.6098 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1558 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9884 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.8953 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0627 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2823 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.6052 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7669 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.3456 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5688 -DE/DX = 0.0 ! ! D10 D(1,2,3,16) 173.5852 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.4502 -DE/DX = 0.0 ! ! D12 D(8,2,3,16) -7.5334 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8198 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 173.1937 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) -172.1137 -DE/DX = 0.0 ! ! D16 D(16,3,4,13) 0.2601 -DE/DX = 0.0 ! ! D17 D(2,3,16,17) 1.9245 -DE/DX = 0.0 ! ! D18 D(2,3,16,18) 158.8217 -DE/DX = 0.0 ! ! D19 D(4,3,16,17) 174.6501 -DE/DX = 0.0 ! ! D20 D(4,3,16,18) -28.4528 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.704 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 178.9356 -DE/DX = 0.0 ! ! D23 D(13,4,5,6) -174.1101 -DE/DX = 0.0 ! ! D24 D(13,4,5,9) 6.5295 -DE/DX = 0.0 ! ! D25 D(3,4,13,12) -61.8341 -DE/DX = 0.0 ! ! D26 D(3,4,13,14) 22.5897 -DE/DX = 0.0 ! ! D27 D(3,4,13,15) -166.3722 -DE/DX = 0.0 ! ! D28 D(5,4,13,12) 110.3619 -DE/DX = 0.0 ! ! D29 D(5,4,13,14) -165.2142 -DE/DX = 0.0 ! ! D30 D(5,4,13,15) 5.8239 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1731 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -178.9439 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.494 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.3891 -DE/DX = 0.0 ! ! D35 D(19,11,12,13) 104.3073 -DE/DX = 0.0 ! ! D36 D(11,12,13,4) 56.6416 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -66.962 -DE/DX = 0.0 ! ! D38 D(11,12,13,15) -179.4813 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.749868 -1.063382 -0.494313 2 6 0 1.611362 -1.532641 0.069273 3 6 0 0.605131 -0.631819 0.626785 4 6 0 0.864057 0.802014 0.544080 5 6 0 2.095026 1.243077 -0.102428 6 6 0 3.000061 0.359831 -0.586775 7 1 0 3.507915 -1.737261 -0.893945 8 1 0 1.414021 -2.601282 0.143696 9 1 0 2.260940 2.318921 -0.169705 10 1 0 3.926729 0.685048 -1.054263 11 16 0 -1.979323 -0.224490 -0.600549 12 8 0 -1.493987 1.142652 -0.503641 13 6 0 -0.090116 1.712250 0.917527 14 1 0 -0.906572 1.491191 1.595328 15 1 0 -0.011959 2.764006 0.667971 16 6 0 -0.596311 -1.120976 1.073204 17 1 0 -0.823695 -2.179287 1.056259 18 1 0 -1.225847 -0.588219 1.778368 19 8 0 -3.234376 -0.759099 -0.178809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354264 0.000000 3 C 2.458253 1.461096 0.000000 4 C 2.848552 2.496902 1.459369 0.000000 5 C 2.429433 2.822769 2.503353 1.458696 0.000000 6 C 1.447992 2.437280 2.862130 2.457005 1.354181 7 H 1.090162 2.136954 3.458435 3.937742 3.391927 8 H 2.134638 1.089255 2.183223 3.470618 3.911962 9 H 3.432841 3.913259 3.476056 2.182150 1.090639 10 H 2.180723 3.397264 3.948807 3.456637 2.138345 11 S 4.804194 3.879812 2.889926 3.232445 4.359152 12 O 4.782988 4.138673 2.972020 2.602715 3.612765 13 C 4.214610 3.760835 2.462226 1.370562 2.456681 14 H 4.925648 4.220474 2.780377 2.171455 3.457388 15 H 4.860812 4.631931 3.451684 2.152247 2.710374 16 C 3.695584 2.459911 1.371870 2.471950 3.770166 17 H 4.052144 2.705881 2.149570 3.463956 4.644789 18 H 4.604039 3.444226 2.163452 2.797126 4.233112 19 O 6.000276 4.913358 3.925175 4.444862 5.693600 6 7 8 9 10 6 C 0.000000 7 H 2.179464 0.000000 8 H 3.437630 2.491510 0.000000 9 H 2.135014 4.304891 5.002389 0.000000 10 H 1.087669 2.463471 4.306829 2.495363 0.000000 11 S 5.013571 5.699503 4.209255 4.963305 5.992877 12 O 4.562476 5.784916 4.784621 3.948999 5.467792 13 C 3.693394 5.303431 4.633336 2.660374 4.591094 14 H 4.615554 6.008917 4.923488 3.719356 5.570548 15 H 4.052988 5.923723 5.576253 2.462899 4.775083 16 C 4.228736 4.592837 2.663968 4.641292 5.314671 17 H 4.875222 4.770904 2.453207 5.590334 5.935086 18 H 4.934674 5.556083 3.700470 4.940054 6.016149 19 O 6.347177 6.850307 5.010514 6.298634 7.357541 11 12 13 14 15 11 S 0.000000 12 O 1.453966 0.000000 13 C 3.102357 2.077261 0.000000 14 H 2.986006 2.207307 1.083919 0.000000 15 H 3.796152 2.489552 1.083780 1.811182 0.000000 16 C 2.349013 2.901081 2.882297 2.681845 3.949527 17 H 2.811001 3.730664 3.962504 3.710778 5.024523 18 H 2.521760 2.876696 2.706121 2.111727 3.734156 19 O 1.427876 2.598293 4.146793 3.691888 4.849049 16 17 18 19 16 C 0.000000 17 H 1.082596 0.000000 18 H 1.085081 1.792948 0.000000 19 O 2.942428 3.058384 2.809615 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718797 -1.139412 -0.451086 2 6 0 1.565740 -1.555255 0.124731 3 6 0 0.584650 -0.606491 0.646372 4 6 0 0.885255 0.815416 0.513805 5 6 0 2.130128 1.197474 -0.143552 6 6 0 3.010390 0.271792 -0.593058 7 1 0 3.457991 -1.848689 -0.823877 8 1 0 1.337305 -2.614428 0.236292 9 1 0 2.327340 2.265005 -0.248340 10 1 0 3.947278 0.553280 -1.068484 11 16 0 -1.983794 -0.168543 -0.603815 12 8 0 -1.459262 1.186585 -0.553713 13 6 0 -0.043062 1.765537 0.851351 14 1 0 -0.867296 1.592390 1.533655 15 1 0 0.066194 2.805062 0.564942 16 6 0 -0.631597 -1.044557 1.105578 17 1 0 -0.889532 -2.095790 1.125357 18 1 0 -1.247199 -0.469108 1.789167 19 8 0 -3.254885 -0.651342 -0.167852 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112841 0.6908963 0.5919776 ********************************************************************** 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 -- -1.16873 -1.10168 -1.08055 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59375 -0.56142 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44368 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38038 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10091 0.13864 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20568 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27920 0.28861 Alpha virt. eigenvalues -- 0.29450 0.29985 0.33105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055087 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259812 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795476 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142612 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069746 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221166 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858729 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839412 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856680 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845512 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.801846 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638814 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.089060 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852416 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852234 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.543489 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823307 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821419 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.633184 Mulliken charges: 1 1 C -0.055087 2 C -0.259812 3 C 0.204524 4 C -0.142612 5 C -0.069746 6 C -0.221166 7 H 0.141271 8 H 0.160588 9 H 0.143320 10 H 0.154488 11 S 1.198154 12 O -0.638814 13 C -0.089060 14 H 0.147584 15 H 0.147766 16 C -0.543489 17 H 0.176693 18 H 0.178581 19 O -0.633184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086184 2 C -0.099224 3 C 0.204524 4 C -0.142612 5 C 0.073574 6 C -0.066678 11 S 1.198154 12 O -0.638814 13 C 0.206290 16 C -0.188215 19 O -0.633184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8206 Y= 0.5590 Z= -0.3797 Tot= 2.9004 N-N= 3.373183617956D+02 E-N=-6.031535403782D+02 KE=-3.430473678325D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RPM6|ZDO|C8H8O2S1|ST4215|16-Oct-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,2.7498682496,-1.0633822692,-0. 4943134824|C,1.6113618683,-1.5326413616,0.0692729487|C,0.6051310225,-0 .6318187618,0.6267848381|C,0.8640571848,0.8020137953,0.5440799639|C,2. 0950264475,1.2430771077,-0.1024278819|C,3.0000614897,0.3598305698,-0.5 867752823|H,3.5079145806,-1.7372611172,-0.893945295|H,1.4140211486,-2. 6012822355,0.1436959153|H,2.2609396385,2.3189213089,-0.1697054214|H,3. 9267289129,0.6850483285,-1.0542633141|S,-1.9793233678,-0.224489638,-0. 6005494099|O,-1.493986857,1.1426515144,-0.503641073|C,-0.0901162603,1. 7122496399,0.9175272221|H,-0.9065724851,1.4911914671,1.5953275818|H,-0 .0119590149,2.7640058889,0.6679707253|C,-0.5963107499,-1.1209758129,1. 0732040031|H,-0.8236946812,-2.179287025,1.0562593069|H,-1.2258468068,- 0.5882193048,1.7783681183|O,-3.2343763202,-0.7590990943,-0.1788094636| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=4.903e-009|RMSF =7.593e-006|Dipole=1.102343,0.2571796,-0.1442679|PG=C01 [X(C8H8O2S1)]| |@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 16 15:35:23 2017. 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:\Computational lab\Y3 Transition States\DA_TS_opt_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7498682496,-1.0633822692,-0.4943134824 C,0,1.6113618683,-1.5326413616,0.0692729487 C,0,0.6051310225,-0.6318187618,0.6267848381 C,0,0.8640571848,0.8020137953,0.5440799639 C,0,2.0950264475,1.2430771077,-0.1024278819 C,0,3.0000614897,0.3598305698,-0.5867752823 H,0,3.5079145806,-1.7372611172,-0.893945295 H,0,1.4140211486,-2.6012822355,0.1436959153 H,0,2.2609396385,2.3189213089,-0.1697054214 H,0,3.9267289129,0.6850483285,-1.0542633141 S,0,-1.9793233678,-0.224489638,-0.6005494099 O,0,-1.493986857,1.1426515144,-0.503641073 C,0,-0.0901162603,1.7122496399,0.9175272221 H,0,-0.9065724851,1.4911914671,1.5953275818 H,0,-0.0119590149,2.7640058889,0.6679707253 C,0,-0.5963107499,-1.1209758129,1.0732040031 H,0,-0.8236946812,-2.179287025,1.0562593069 H,0,-1.2258468068,-0.5882193048,1.7783681183 O,0,-3.2343763202,-0.7590990943,-0.1788094636 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,16) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.3706 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.454 calculate D2E/DX2 analytically ! ! R14 R(11,19) 1.4279 calculate D2E/DX2 analytically ! ! R15 R(12,13) 2.0773 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0839 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.0826 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.0851 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8243 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5293 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6463 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6092 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3784 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0026 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5122 calculate D2E/DX2 analytically ! ! A8 A(2,3,16) 120.4947 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 121.6108 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1589 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 120.9006 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 120.4945 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6882 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9994 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1827 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.9397 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8775 calculate D2E/DX2 analytically ! ! A19 A(12,11,19) 128.7383 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 121.9395 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 95.8531 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 124.0104 calculate D2E/DX2 analytically ! ! A23 A(4,13,15) 122.111 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 82.116 calculate D2E/DX2 analytically ! ! A25 A(12,13,15) 99.0505 calculate D2E/DX2 analytically ! ! A26 A(14,13,15) 113.3426 calculate D2E/DX2 analytically ! ! A27 A(3,16,17) 121.8309 calculate D2E/DX2 analytically ! ! A28 A(3,16,18) 122.991 calculate D2E/DX2 analytically ! ! A29 A(17,16,18) 111.6098 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1558 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9884 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.8953 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0627 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2823 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.6052 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7669 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.3456 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5688 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,16) 173.5852 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.4502 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,16) -7.5334 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8198 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) 173.1937 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,5) -172.1137 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,13) 0.2601 calculate D2E/DX2 analytically ! ! D17 D(2,3,16,17) 1.9245 calculate D2E/DX2 analytically ! ! D18 D(2,3,16,18) 158.8217 calculate D2E/DX2 analytically ! ! D19 D(4,3,16,17) 174.6501 calculate D2E/DX2 analytically ! ! D20 D(4,3,16,18) -28.4528 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.704 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 178.9356 calculate D2E/DX2 analytically ! ! D23 D(13,4,5,6) -174.1101 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,9) 6.5295 calculate D2E/DX2 analytically ! ! D25 D(3,4,13,12) -61.8341 calculate D2E/DX2 analytically ! ! D26 D(3,4,13,14) 22.5897 calculate D2E/DX2 analytically ! ! D27 D(3,4,13,15) -166.3722 calculate D2E/DX2 analytically ! ! D28 D(5,4,13,12) 110.3619 calculate D2E/DX2 analytically ! ! D29 D(5,4,13,14) -165.2142 calculate D2E/DX2 analytically ! ! D30 D(5,4,13,15) 5.8239 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1731 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -178.9439 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.494 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.3891 calculate D2E/DX2 analytically ! ! D35 D(19,11,12,13) 104.3073 calculate D2E/DX2 analytically ! ! D36 D(11,12,13,4) 56.6416 calculate D2E/DX2 analytically ! ! D37 D(11,12,13,14) -66.962 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,15) -179.4813 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 2.749868 -1.063382 -0.494313 2 6 0 1.611362 -1.532641 0.069273 3 6 0 0.605131 -0.631819 0.626785 4 6 0 0.864057 0.802014 0.544080 5 6 0 2.095026 1.243077 -0.102428 6 6 0 3.000061 0.359831 -0.586775 7 1 0 3.507915 -1.737261 -0.893945 8 1 0 1.414021 -2.601282 0.143696 9 1 0 2.260940 2.318921 -0.169705 10 1 0 3.926729 0.685048 -1.054263 11 16 0 -1.979323 -0.224490 -0.600549 12 8 0 -1.493987 1.142652 -0.503641 13 6 0 -0.090116 1.712250 0.917527 14 1 0 -0.906572 1.491191 1.595328 15 1 0 -0.011959 2.764006 0.667971 16 6 0 -0.596311 -1.120976 1.073204 17 1 0 -0.823695 -2.179287 1.056259 18 1 0 -1.225847 -0.588219 1.778368 19 8 0 -3.234376 -0.759099 -0.178809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354264 0.000000 3 C 2.458253 1.461096 0.000000 4 C 2.848552 2.496902 1.459369 0.000000 5 C 2.429433 2.822769 2.503353 1.458696 0.000000 6 C 1.447992 2.437280 2.862130 2.457005 1.354181 7 H 1.090162 2.136954 3.458435 3.937742 3.391927 8 H 2.134638 1.089255 2.183223 3.470618 3.911962 9 H 3.432841 3.913259 3.476056 2.182150 1.090639 10 H 2.180723 3.397264 3.948807 3.456637 2.138345 11 S 4.804194 3.879812 2.889926 3.232445 4.359152 12 O 4.782988 4.138673 2.972020 2.602715 3.612765 13 C 4.214610 3.760835 2.462226 1.370562 2.456681 14 H 4.925648 4.220474 2.780377 2.171455 3.457388 15 H 4.860812 4.631931 3.451684 2.152247 2.710374 16 C 3.695584 2.459911 1.371870 2.471950 3.770166 17 H 4.052144 2.705881 2.149570 3.463956 4.644789 18 H 4.604039 3.444226 2.163452 2.797126 4.233112 19 O 6.000276 4.913358 3.925175 4.444862 5.693600 6 7 8 9 10 6 C 0.000000 7 H 2.179464 0.000000 8 H 3.437630 2.491510 0.000000 9 H 2.135014 4.304891 5.002389 0.000000 10 H 1.087669 2.463471 4.306829 2.495363 0.000000 11 S 5.013571 5.699503 4.209255 4.963305 5.992877 12 O 4.562476 5.784916 4.784621 3.948999 5.467792 13 C 3.693394 5.303431 4.633336 2.660374 4.591094 14 H 4.615554 6.008917 4.923488 3.719356 5.570548 15 H 4.052988 5.923723 5.576253 2.462899 4.775083 16 C 4.228736 4.592837 2.663968 4.641292 5.314671 17 H 4.875222 4.770904 2.453207 5.590334 5.935086 18 H 4.934674 5.556083 3.700470 4.940054 6.016149 19 O 6.347177 6.850307 5.010514 6.298634 7.357541 11 12 13 14 15 11 S 0.000000 12 O 1.453966 0.000000 13 C 3.102357 2.077261 0.000000 14 H 2.986006 2.207307 1.083919 0.000000 15 H 3.796152 2.489552 1.083780 1.811182 0.000000 16 C 2.349013 2.901081 2.882297 2.681845 3.949527 17 H 2.811001 3.730664 3.962504 3.710778 5.024523 18 H 2.521760 2.876696 2.706121 2.111727 3.734156 19 O 1.427876 2.598293 4.146793 3.691888 4.849049 16 17 18 19 16 C 0.000000 17 H 1.082596 0.000000 18 H 1.085081 1.792948 0.000000 19 O 2.942428 3.058384 2.809615 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718797 -1.139412 -0.451086 2 6 0 1.565740 -1.555255 0.124731 3 6 0 0.584650 -0.606491 0.646372 4 6 0 0.885255 0.815416 0.513805 5 6 0 2.130128 1.197474 -0.143552 6 6 0 3.010390 0.271792 -0.593058 7 1 0 3.457991 -1.848689 -0.823877 8 1 0 1.337305 -2.614428 0.236292 9 1 0 2.327340 2.265005 -0.248340 10 1 0 3.947278 0.553280 -1.068484 11 16 0 -1.983794 -0.168543 -0.603815 12 8 0 -1.459262 1.186585 -0.553713 13 6 0 -0.043062 1.765537 0.851351 14 1 0 -0.867296 1.592390 1.533655 15 1 0 0.066194 2.805062 0.564942 16 6 0 -0.631597 -1.044557 1.105578 17 1 0 -0.889532 -2.095790 1.125357 18 1 0 -1.247199 -0.469108 1.789167 19 8 0 -3.254885 -0.651342 -0.167852 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112841 0.6908963 0.5919776 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3183617956 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:\Computational lab\Y3 Transition States\DA_TS_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778064929E-02 A.U. after 2 cycles NFock= 1 Conv=0.80D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.45D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.15D-05 Max=1.02D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.88D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16873 -1.10168 -1.08055 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59375 -0.56142 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44368 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38038 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10091 0.13864 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20568 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27920 0.28861 Alpha virt. eigenvalues -- 0.29450 0.29985 0.33105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055087 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259812 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795476 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142612 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069746 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221166 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858729 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839412 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856680 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845512 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.801846 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638814 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.089060 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852416 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852234 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.543489 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823307 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821419 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.633184 Mulliken charges: 1 1 C -0.055087 2 C -0.259812 3 C 0.204524 4 C -0.142612 5 C -0.069746 6 C -0.221166 7 H 0.141271 8 H 0.160588 9 H 0.143320 10 H 0.154488 11 S 1.198154 12 O -0.638814 13 C -0.089060 14 H 0.147584 15 H 0.147766 16 C -0.543489 17 H 0.176693 18 H 0.178581 19 O -0.633184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086184 2 C -0.099224 3 C 0.204524 4 C -0.142612 5 C 0.073574 6 C -0.066678 11 S 1.198154 12 O -0.638814 13 C 0.206290 16 C -0.188215 19 O -0.633184 APT charges: 1 1 C 0.118643 2 C -0.407834 3 C 0.488981 4 C -0.430294 5 C 0.039267 6 C -0.439070 7 H 0.172896 8 H 0.183929 9 H 0.161251 10 H 0.201009 11 S 1.399864 12 O -0.536315 13 C 0.039541 14 H 0.129412 15 H 0.185730 16 C -0.885617 17 H 0.227711 18 H 0.186819 19 O -0.835946 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291539 2 C -0.223905 3 C 0.488981 4 C -0.430294 5 C 0.200518 6 C -0.238061 11 S 1.399864 12 O -0.536315 13 C 0.354683 16 C -0.471088 19 O -0.835946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8206 Y= 0.5590 Z= -0.3797 Tot= 2.9004 N-N= 3.373183617956D+02 E-N=-6.031535404177D+02 KE=-3.430473678158D+01 Exact polarizability: 159.978 11.120 117.255 -17.443 0.064 47.198 Approx polarizability: 127.271 14.941 106.606 -18.801 -1.830 37.933 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 --- -351.9763 -0.7748 -0.2862 -0.0394 0.3983 0.8706 Low frequencies --- 1.9397 66.1338 96.0360 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2739894 37.3904361 41.2710392 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 -- -351.9763 66.1338 96.0360 Red. masses -- 7.2579 7.5128 5.8463 Frc consts -- 0.5298 0.0194 0.0318 IR Inten -- 33.3833 3.0372 0.9183 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.11 -0.05 -0.03 0.22 -0.02 0.22 2 6 -0.02 0.02 0.02 -0.04 -0.01 0.14 0.18 -0.04 0.12 3 6 0.00 0.02 -0.06 -0.01 0.03 0.12 0.06 -0.05 -0.09 4 6 -0.02 -0.06 -0.06 -0.01 0.01 0.03 0.02 -0.04 -0.13 5 6 -0.05 -0.01 0.01 -0.10 -0.03 -0.16 -0.01 -0.03 -0.17 6 6 -0.01 -0.01 0.02 -0.16 -0.06 -0.21 0.11 -0.02 0.03 7 1 0.00 0.00 0.03 -0.14 -0.08 -0.04 0.34 -0.01 0.43 8 1 0.00 0.02 0.03 0.00 -0.01 0.29 0.24 -0.04 0.21 9 1 -0.05 -0.01 0.02 -0.12 -0.04 -0.27 -0.11 -0.03 -0.33 10 1 0.00 0.03 0.05 -0.23 -0.09 -0.38 0.11 0.00 0.04 11 16 0.12 -0.04 0.11 0.13 0.06 0.00 -0.13 0.10 0.00 12 8 0.23 0.06 0.24 -0.04 0.11 0.24 -0.18 0.11 0.17 13 6 -0.31 -0.10 -0.29 0.03 0.04 0.10 0.04 -0.05 -0.03 14 1 0.02 -0.04 0.14 0.12 0.06 0.21 0.12 -0.07 0.06 15 1 -0.39 -0.14 -0.47 0.01 0.03 0.07 0.01 -0.05 -0.02 16 6 -0.20 0.08 -0.27 -0.02 0.07 0.13 0.04 -0.07 -0.15 17 1 -0.14 0.06 -0.26 -0.04 0.07 0.18 0.06 -0.07 -0.18 18 1 0.04 -0.06 0.07 -0.03 0.11 0.08 0.01 -0.09 -0.17 19 8 0.02 0.05 0.02 0.12 -0.22 -0.34 -0.09 -0.04 -0.03 4 5 6 A A A Frequencies -- 107.8050 158.3708 218.3065 Red. masses -- 5.0004 13.1299 5.5489 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9352 6.9551 38.8611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 0.05 0.05 -0.08 0.02 0.01 -0.06 2 6 -0.13 0.02 -0.16 0.07 0.05 -0.03 0.03 -0.05 -0.09 3 6 -0.03 0.08 -0.08 0.10 0.04 0.05 0.05 -0.10 0.06 4 6 0.06 0.06 -0.06 0.11 0.03 0.01 -0.09 -0.09 -0.07 5 6 0.17 -0.01 0.11 0.11 0.04 0.02 -0.06 -0.03 0.03 6 6 0.14 -0.07 0.16 0.09 0.05 -0.04 0.03 0.02 0.10 7 1 -0.11 -0.09 -0.08 0.00 0.05 -0.16 0.01 0.05 -0.16 8 1 -0.27 0.04 -0.32 0.07 0.05 -0.05 0.02 -0.06 -0.21 9 1 0.29 -0.02 0.22 0.12 0.04 0.06 -0.09 -0.02 0.07 10 1 0.24 -0.12 0.33 0.08 0.04 -0.04 0.08 0.08 0.25 11 16 -0.03 -0.01 0.06 -0.11 -0.14 0.18 0.01 0.13 0.06 12 8 -0.16 0.04 0.10 0.12 -0.22 0.12 -0.04 0.13 -0.09 13 6 0.07 0.10 -0.12 0.07 0.03 -0.05 -0.18 -0.11 -0.22 14 1 0.06 0.16 -0.12 0.11 0.06 0.00 -0.12 -0.06 -0.13 15 1 0.11 0.09 -0.17 0.04 0.01 -0.14 -0.22 -0.13 -0.33 16 6 -0.03 0.14 -0.02 0.11 0.04 0.13 0.18 -0.13 0.32 17 1 -0.07 0.15 0.02 0.16 0.04 0.20 0.17 -0.13 0.37 18 1 0.06 0.17 0.05 0.17 0.08 0.15 0.15 -0.08 0.22 19 8 0.03 -0.25 -0.04 -0.47 0.23 -0.49 0.04 0.00 -0.08 7 8 9 A A A Frequencies -- 239.3103 291.8215 304.0358 Red. masses -- 3.7033 10.5538 10.8783 Frc consts -- 0.1250 0.5295 0.5925 IR Inten -- 8.3128 42.1536 109.5106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 0.01 -0.02 -0.01 2 6 0.12 0.00 0.18 0.00 0.00 0.01 0.04 -0.02 0.05 3 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 -0.01 -0.03 -0.03 4 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 -0.04 -0.01 0.02 5 6 0.12 -0.01 0.19 -0.03 0.00 0.01 0.01 -0.03 0.07 6 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 -0.04 -0.02 -0.04 7 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 8 1 0.22 0.00 0.38 0.04 0.00 0.04 0.10 -0.03 0.16 9 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 10 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 11 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.20 12 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 13 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 14 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.14 -0.24 15 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 16 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 -0.05 -0.12 -0.18 17 1 0.00 0.00 -0.16 -0.11 -0.08 -0.43 0.03 -0.15 -0.34 18 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 19 8 -0.02 -0.06 0.02 0.00 -0.31 -0.11 -0.01 0.22 -0.09 10 11 12 A A A Frequencies -- 348.0750 419.6599 436.5727 Red. masses -- 2.7379 2.6539 2.5804 Frc consts -- 0.1954 0.2754 0.2898 IR Inten -- 15.6335 4.4618 8.3169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 -0.03 0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 -0.05 0.01 0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 -0.06 0.02 0.02 0.00 0.15 -0.06 0.08 0.07 0.14 5 6 -0.04 -0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 -0.02 0.01 0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.13 7 1 -0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 8 1 -0.04 0.03 -0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 9 1 -0.05 -0.01 -0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 10 1 -0.01 0.01 0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 11 16 0.00 0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 12 8 0.05 -0.04 0.10 0.01 0.00 -0.03 -0.02 0.01 0.00 13 6 0.10 0.21 -0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 14 1 0.06 0.48 -0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 15 1 0.28 0.14 -0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 16 6 0.03 -0.24 -0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 17 1 0.21 -0.29 -0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 18 1 -0.14 -0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 19 8 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 448.2882 489.4086 558.2191 Red. masses -- 2.8240 4.8025 6.7798 Frc consts -- 0.3344 0.6777 1.2447 IR Inten -- 7.6131 0.5088 1.3806 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 8 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 9 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 10 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 11 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 12 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 13 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 14 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 15 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 16 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 17 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 18 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 19 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 16 17 18 A A A Frequencies -- 707.5782 712.7092 747.5101 Red. masses -- 1.4244 1.7229 1.1258 Frc consts -- 0.4202 0.5156 0.3706 IR Inten -- 21.3469 0.7275 7.5579 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.03 0.00 0.05 0.00 0.00 0.01 2 6 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 0.05 -0.01 0.10 0.07 -0.01 0.16 -0.03 0.00 -0.05 4 6 -0.05 -0.01 -0.11 -0.07 0.00 -0.13 0.02 0.01 0.05 5 6 -0.01 0.00 0.02 0.02 0.00 0.03 0.01 0.00 0.01 6 6 -0.03 0.00 -0.04 -0.01 0.00 -0.03 0.01 0.00 0.01 7 1 0.08 0.01 0.14 -0.06 0.01 -0.12 -0.05 0.00 -0.09 8 1 -0.05 -0.01 -0.12 -0.23 -0.01 -0.49 -0.04 0.01 -0.08 9 1 0.17 0.00 0.37 0.04 0.00 0.09 -0.05 0.00 -0.10 10 1 0.02 0.01 0.08 -0.10 0.00 -0.21 -0.05 -0.01 -0.10 11 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 12 8 -0.01 0.00 -0.03 0.01 -0.01 0.02 0.00 0.01 -0.01 13 6 0.03 0.02 0.07 -0.01 0.01 -0.02 0.00 0.00 0.01 14 1 0.40 0.08 0.52 -0.20 -0.09 -0.27 0.13 0.04 0.18 15 1 -0.31 -0.08 -0.43 0.23 0.11 0.45 -0.15 -0.05 -0.24 16 6 -0.01 0.01 -0.01 -0.02 0.01 -0.05 0.00 -0.04 -0.04 17 1 -0.05 0.02 -0.14 0.10 -0.02 0.15 0.28 -0.09 0.62 18 1 -0.02 -0.03 0.01 -0.23 0.07 -0.29 -0.29 0.19 -0.47 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.7867 822.3847 855.4381 Red. masses -- 1.2857 5.2271 2.8848 Frc consts -- 0.5017 2.0829 1.2438 IR Inten -- 51.6644 5.3948 28.7745 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 -0.04 0.04 0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 -0.06 0.14 0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 0.07 0.11 -0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 0.01 -0.13 -0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 -0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 -0.05 -0.01 0.02 7 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 -0.12 -0.05 0.04 8 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 -0.17 0.16 0.04 9 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 -0.18 -0.08 0.14 10 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 -0.08 0.11 0.05 11 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 12 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.03 0.12 -0.03 13 6 0.02 0.01 0.01 -0.11 0.10 0.07 0.07 -0.12 -0.01 14 1 0.15 -0.02 0.17 -0.09 0.25 0.12 0.13 0.14 0.11 15 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 0.50 -0.13 0.03 16 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 0.11 0.09 -0.04 17 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 0.56 -0.04 0.05 18 1 0.15 -0.08 0.24 0.34 0.16 0.01 0.10 -0.18 0.15 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.04 0.02 22 23 24 A A A Frequencies -- 893.2943 897.8384 945.4801 Red. masses -- 4.4713 1.5983 1.5381 Frc consts -- 2.1022 0.7591 0.8101 IR Inten -- 84.4206 16.0916 6.2992 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 -0.02 -0.05 0.01 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 0.04 0.06 0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 0.06 0.09 -0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 0.01 0.00 -0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 8 1 -0.02 -0.13 -0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 9 1 0.25 0.07 0.09 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 10 1 0.21 -0.10 0.25 -0.16 0.01 -0.32 -0.01 0.03 0.11 11 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 12 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 13 6 -0.06 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 14 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 15 1 0.05 0.17 0.30 -0.03 0.06 0.10 -0.24 0.12 0.20 16 6 -0.10 -0.08 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 17 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 18 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 19 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 955.6434 962.5798 985.6931 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0131 1.4677 3.7773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 8 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 9 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 -0.01 0.27 10 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 11 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 13 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 14 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 15 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 16 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 17 1 -0.31 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 18 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 19 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1040.5286 1058.0296 1106.3757 Red. masses -- 1.3833 1.2668 1.7928 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.4807 19.8979 4.0112 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 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 8 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 9 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 10 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 11 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 12 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 13 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 14 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 15 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 16 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 17 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 18 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 19 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9204 1178.4970 1194.4444 Red. masses -- 1.3701 11.5326 1.0587 Frc consts -- 1.0992 9.4370 0.8900 IR Inten -- 12.0034 266.8011 1.8198 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 0.01 -0.04 -0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.01 0.03 0.03 -0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 -0.01 0.01 0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.34 0.45 -0.17 0.13 0.19 -0.07 -0.36 -0.48 0.18 8 1 -0.29 0.02 0.15 -0.11 0.02 0.07 0.24 -0.08 -0.12 9 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 0.27 -0.05 -0.14 10 1 -0.13 0.53 0.07 -0.05 0.21 0.03 -0.14 0.63 0.08 11 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 12 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 13 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 -0.01 0.00 0.00 14 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 0.04 0.01 15 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 0.03 0.00 -0.01 16 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 17 1 -0.18 0.01 0.07 -0.03 0.01 0.25 0.02 -0.01 0.00 18 1 0.04 0.05 -0.01 0.11 -0.12 0.20 -0.03 -0.03 0.01 19 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4457 1301.9223 1322.5738 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2604 1.1461 1.2397 IR Inten -- 1.0046 27.1097 23.0423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 -0.02 0.04 0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.06 -0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.00 0.03 0.03 -0.02 0.04 0.00 -0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 7 1 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 8 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 9 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 10 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 14 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 15 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 16 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 17 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 18 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.6842 1382.1698 1448.1101 Red. masses -- 1.9052 1.9548 6.5207 Frc consts -- 2.0752 2.2003 8.0566 IR Inten -- 7.2018 14.5572 16.7373 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 8 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 9 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 10 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 11 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 13 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 14 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 15 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 16 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 17 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 18 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 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 -- 1572.5991 1651.0057 1658.7363 Red. masses -- 8.3331 9.6257 9.8554 Frc consts -- 12.1421 15.4590 15.9763 IR Inten -- 140.3661 98.5357 18.0896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 8 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.04 9 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 10 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 11 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 13 6 0.15 -0.24 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 14 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 15 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 16 6 0.20 0.14 -0.14 -0.32 -0.12 0.14 0.18 0.06 -0.08 17 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 18 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.2463 2707.7446 2709.9060 Red. masses -- 9.6142 1.0962 1.0939 Frc consts -- 17.0366 4.7355 4.7331 IR Inten -- 48.7154 34.7797 63.6488 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.27 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 8 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 0.01 0.05 -0.01 9 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 10 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 -0.01 -0.01 0.01 14 1 0.01 -0.01 0.01 0.59 0.08 -0.49 0.08 0.01 -0.07 15 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 0.09 -0.02 16 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 -0.03 0.07 0.04 17 1 0.00 -0.02 0.00 0.02 0.08 0.00 -0.16 -0.52 0.03 18 1 -0.02 -0.01 -0.01 -0.07 0.06 0.07 0.49 -0.40 -0.53 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 -- 2743.8977 2746.8368 2756.4956 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5635 50.1921 71.7890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 8 1 0.07 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 9 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 10 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 15 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 17 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 18 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 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 -- 2761.2207 2765.5643 2775.9908 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1353 209.5936 111.8951 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 0.01 0.00 0.00 7 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 8 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 0.04 0.17 -0.02 9 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 10 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 -0.11 -0.03 0.05 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 14 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 0.10 0.02 -0.09 15 1 0.07 0.70 -0.19 0.02 0.21 -0.06 -0.02 -0.17 0.05 16 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 17 1 0.03 0.11 0.00 0.06 0.23 0.00 0.19 0.76 -0.01 18 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 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 -- 897.307942612.173723048.66460 X 0.99981 -0.00228 -0.01923 Y 0.00237 0.99999 0.00492 Z 0.01921 -0.00497 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01128 0.69090 0.59198 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.5 (Joules/Mol) 82.76781 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.15 138.17 155.11 227.86 314.09 (Kelvin) 344.31 419.87 437.44 500.80 603.80 628.13 644.99 704.15 803.15 1018.05 1025.43 1075.50 1170.86 1183.23 1230.78 1285.25 1291.79 1360.33 1374.96 1384.94 1418.19 1497.09 1522.27 1591.83 1678.94 1695.59 1718.54 1829.32 1873.17 1902.89 1956.28 1988.63 2083.50 2262.62 2375.43 2386.55 2495.19 3895.84 3898.95 3947.85 3952.08 3965.98 3972.78 3979.03 3994.03 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095806 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.475 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.261 27.863 Vibration 1 0.598 1.970 4.265 Vibration 2 0.603 1.952 3.533 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.390 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.855832D-44 -44.067611 -101.469425 Total V=0 0.399523D+17 16.601541 38.226462 Vib (Bot) 0.104472D-57 -57.980999 -133.506183 Vib (Bot) 1 0.312016D+01 0.494177 1.137884 Vib (Bot) 2 0.213859D+01 0.330128 0.760148 Vib (Bot) 3 0.190071D+01 0.278916 0.642229 Vib (Bot) 4 0.127717D+01 0.106249 0.244646 Vib (Bot) 5 0.906724D+00 -0.042525 -0.097917 Vib (Bot) 6 0.819615D+00 -0.086390 -0.198920 Vib (Bot) 7 0.654657D+00 -0.183986 -0.423644 Vib (Bot) 8 0.624080D+00 -0.204760 -0.471477 Vib (Bot) 9 0.530718D+00 -0.275136 -0.633525 Vib (Bot) 10 0.418518D+00 -0.378286 -0.871037 Vib (Bot) 11 0.397051D+00 -0.401153 -0.923690 Vib (Bot) 12 0.383069D+00 -0.416723 -0.959540 Vib (Bot) 13 0.338963D+00 -0.469847 -1.081864 Vib (Bot) 14 0.278908D+00 -0.554539 -1.276872 Vib (V=0) 0.487702D+03 2.688154 6.189704 Vib (V=0) 1 0.365997D+01 0.563477 1.297454 Vib (V=0) 2 0.269627D+01 0.430763 0.991868 Vib (V=0) 3 0.246538D+01 0.391883 0.902345 Vib (V=0) 4 0.187155D+01 0.272203 0.626769 Vib (V=0) 5 0.153545D+01 0.186235 0.428821 Vib (V=0) 6 0.146009D+01 0.164379 0.378497 Vib (V=0) 7 0.132376D+01 0.121808 0.280474 Vib (V=0) 8 0.129967D+01 0.113834 0.262112 Vib (V=0) 9 0.122915D+01 0.089605 0.206324 Vib (V=0) 10 0.115204D+01 0.061468 0.141535 Vib (V=0) 11 0.113847D+01 0.056323 0.129689 Vib (V=0) 12 0.112987D+01 0.053030 0.122107 Vib (V=0) 13 0.110407D+01 0.042995 0.099000 Vib (V=0) 14 0.107253D+01 0.030409 0.070020 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956914D+06 5.980873 13.771469 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000057 0.000000901 -0.000000289 2 6 -0.000001053 -0.000000182 -0.000000739 3 6 0.000003257 0.000003133 -0.000008401 4 6 0.000007575 -0.000008428 0.000017152 5 6 -0.000002655 0.000002491 0.000003812 6 6 -0.000000586 -0.000001427 -0.000001036 7 1 -0.000000125 -0.000000118 -0.000000178 8 1 0.000000316 0.000000012 0.000000295 9 1 0.000000738 -0.000000172 0.000000868 10 1 -0.000000080 0.000000077 0.000000169 11 16 0.000003728 -0.000010944 0.000008282 12 8 0.000010007 0.000007658 0.000012825 13 6 -0.000026698 -0.000000921 -0.000034245 14 1 0.000005481 -0.000002351 0.000005279 15 1 0.000007544 0.000001921 0.000003084 16 6 -0.000007610 0.000008376 -0.000002230 17 1 -0.000001105 0.000002698 -0.000002045 18 1 -0.000000471 -0.000002141 -0.000005407 19 8 0.000001680 -0.000000584 0.000002804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034245 RMS 0.000007592 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045811 RMS 0.000009526 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 --- -0.04926 0.00558 0.00718 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02620 0.02789 0.03048 0.03308 0.04259 Eigenvalues --- 0.04718 0.06361 0.07158 0.08028 0.08477 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11382 0.14280 0.14804 0.14990 0.16466 Eigenvalues --- 0.20331 0.24762 0.26094 0.26240 0.26409 Eigenvalues --- 0.26900 0.27405 0.27554 0.27992 0.28045 Eigenvalues --- 0.31116 0.40353 0.41659 0.43518 0.45664 Eigenvalues --- 0.49731 0.64043 0.64518 0.67268 0.71103 Eigenvalues --- 0.96916 Eigenvectors required to have negative eigenvalues: R15 D20 D18 D26 R13 1 -0.74595 -0.32284 -0.27504 0.21014 0.16800 D29 A19 R7 R6 R9 1 0.16624 -0.15396 0.12906 -0.11377 0.11297 Angle between quadratic step and forces= 89.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024961 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55919 0.00000 0.00000 -0.00002 -0.00002 2.55917 R2 2.73631 0.00000 0.00000 0.00002 0.00002 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76107 0.00000 0.00000 0.00003 0.00003 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75781 -0.00001 0.00000 0.00004 0.00004 2.75785 R7 2.59246 0.00000 0.00000 -0.00006 -0.00006 2.59240 R8 2.75654 0.00000 0.00000 0.00003 0.00003 2.75657 R9 2.58999 -0.00001 0.00000 -0.00006 -0.00006 2.58993 R10 2.55903 0.00000 0.00000 -0.00002 -0.00002 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.74760 0.00001 0.00000 -0.00007 -0.00007 2.74753 R14 2.69829 0.00000 0.00000 -0.00002 -0.00002 2.69828 R15 3.92545 -0.00003 0.00000 0.00057 0.00057 3.92602 R16 2.04831 0.00000 0.00000 -0.00001 -0.00001 2.04830 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.04581 0.00000 0.00000 -0.00001 -0.00001 2.04580 R19 2.05051 0.00000 0.00000 -0.00002 -0.00002 2.05049 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00001 0.00001 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10303 0.00001 0.00000 0.00000 0.00000 2.10303 A9 2.12251 -0.00001 0.00000 0.00001 0.00001 2.12252 A10 2.06226 0.00000 0.00000 -0.00001 -0.00001 2.06225 A11 2.11011 -0.00002 0.00000 0.00004 0.00004 2.11016 A12 2.10303 0.00001 0.00000 -0.00004 -0.00004 2.10299 A13 2.12386 0.00000 0.00000 0.00001 0.00001 2.12387 A14 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A17 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.24691 0.00000 0.00000 0.00006 0.00006 2.24697 A20 2.12825 -0.00005 0.00000 -0.00001 -0.00001 2.12823 A21 1.67295 -0.00002 0.00000 0.00009 0.00009 1.67305 A22 2.16439 0.00000 0.00000 -0.00001 -0.00001 2.16438 A23 2.13124 0.00000 0.00000 -0.00002 -0.00002 2.13122 A24 1.43319 -0.00001 0.00000 -0.00031 -0.00031 1.43289 A25 1.72876 0.00003 0.00000 0.00027 0.00027 1.72903 A26 1.97820 0.00000 0.00000 0.00003 0.00003 1.97823 A27 2.12635 0.00000 0.00000 0.00003 0.00003 2.12638 A28 2.14660 0.00000 0.00000 0.00004 0.00004 2.14664 A29 1.94796 0.00000 0.00000 0.00002 0.00002 1.94797 D1 -0.02017 0.00000 0.00000 0.00005 0.00005 -0.02013 D2 -3.14139 0.00000 0.00000 0.00005 0.00005 -3.14134 D3 3.12231 0.00000 0.00000 0.00003 0.00003 3.12234 D4 0.00109 0.00000 0.00000 0.00003 0.00003 0.00113 D5 0.00493 0.00000 0.00000 -0.00008 -0.00008 0.00484 D6 -3.13470 0.00000 0.00000 -0.00010 -0.00010 -3.13481 D7 -3.13752 0.00000 0.00000 -0.00007 -0.00007 -3.13759 D8 0.00603 0.00000 0.00000 -0.00009 -0.00009 0.00595 D9 0.00993 0.00000 0.00000 0.00012 0.00012 0.01004 D10 3.02963 -0.00001 0.00000 0.00019 0.00019 3.02983 D11 3.13200 0.00000 0.00000 0.00011 0.00011 3.13211 D12 -0.13148 -0.00001 0.00000 0.00019 0.00019 -0.13130 D13 0.01431 0.00000 0.00000 -0.00024 -0.00024 0.01407 D14 3.02280 0.00000 0.00000 -0.00031 -0.00031 3.02249 D15 -3.00395 0.00001 0.00000 -0.00031 -0.00031 -3.00427 D16 0.00454 0.00000 0.00000 -0.00039 -0.00039 0.00415 D17 0.03359 0.00000 0.00000 0.00000 0.00000 0.03359 D18 2.77196 0.00001 0.00000 0.00029 0.00029 2.77225 D19 3.04822 -0.00001 0.00000 0.00008 0.00008 3.04830 D20 -0.49659 0.00000 0.00000 0.00037 0.00037 -0.49622 D21 -0.02974 0.00000 0.00000 0.00021 0.00021 -0.02953 D22 3.12302 0.00000 0.00000 0.00020 0.00020 3.12322 D23 -3.03879 0.00000 0.00000 0.00027 0.00027 -3.03852 D24 0.11396 0.00000 0.00000 0.00027 0.00027 0.11423 D25 -1.07921 0.00003 0.00000 0.00032 0.00032 -1.07889 D26 0.39427 0.00001 0.00000 0.00002 0.00002 0.39428 D27 -2.90374 0.00001 0.00000 -0.00006 -0.00006 -2.90380 D28 1.92618 0.00003 0.00000 0.00025 0.00025 1.92643 D29 -2.88353 0.00001 0.00000 -0.00006 -0.00006 -2.88359 D30 0.10165 0.00000 0.00000 -0.00013 -0.00013 0.10151 D31 0.02047 0.00000 0.00000 -0.00005 -0.00005 0.02043 D32 -3.12316 0.00000 0.00000 -0.00003 -0.00003 -3.12319 D33 -3.13276 0.00000 0.00000 -0.00004 -0.00004 -3.13280 D34 0.00679 0.00000 0.00000 -0.00002 -0.00002 0.00677 D35 1.82051 -0.00001 0.00000 -0.00009 -0.00009 1.82042 D36 0.98858 0.00000 0.00000 -0.00013 -0.00013 0.98845 D37 -1.16871 0.00000 0.00000 -0.00010 -0.00010 -1.16881 D38 -3.13254 0.00000 0.00000 -0.00007 -0.00007 -3.13261 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000823 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-6.434852D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,16) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,13) 1.3706 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,12) 1.454 -DE/DX = 0.0 ! ! R14 R(11,19) 1.4279 -DE/DX = 0.0 ! ! R15 R(12,13) 2.0773 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0839 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0838 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0826 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0851 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5293 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6463 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6092 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3784 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0026 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5122 -DE/DX = 0.0 ! ! A8 A(2,3,16) 120.4947 -DE/DX = 0.0 ! ! A9 A(4,3,16) 121.6108 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1589 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.9006 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.4945 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6882 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9994 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1827 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.9397 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8775 -DE/DX = 0.0 ! ! A19 A(12,11,19) 128.7383 -DE/DX = 0.0 ! ! A20 A(11,12,13) 121.9395 -DE/DX = 0.0 ! ! A21 A(4,13,12) 95.8531 -DE/DX = 0.0 ! ! A22 A(4,13,14) 124.0104 -DE/DX = 0.0 ! ! A23 A(4,13,15) 122.111 -DE/DX = 0.0 ! ! A24 A(12,13,14) 82.116 -DE/DX = 0.0 ! ! A25 A(12,13,15) 99.0505 -DE/DX = 0.0 ! ! A26 A(14,13,15) 113.3426 -DE/DX = 0.0 ! ! A27 A(3,16,17) 121.8309 -DE/DX = 0.0 ! ! A28 A(3,16,18) 122.991 -DE/DX = 0.0 ! ! A29 A(17,16,18) 111.6098 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1558 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9884 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.8953 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0627 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2823 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.6052 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7669 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.3456 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5688 -DE/DX = 0.0 ! ! D10 D(1,2,3,16) 173.5852 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.4502 -DE/DX = 0.0 ! ! D12 D(8,2,3,16) -7.5334 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8198 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 173.1937 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) -172.1137 -DE/DX = 0.0 ! ! D16 D(16,3,4,13) 0.2601 -DE/DX = 0.0 ! ! D17 D(2,3,16,17) 1.9245 -DE/DX = 0.0 ! ! D18 D(2,3,16,18) 158.8217 -DE/DX = 0.0 ! ! D19 D(4,3,16,17) 174.6501 -DE/DX = 0.0 ! ! D20 D(4,3,16,18) -28.4528 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.704 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 178.9356 -DE/DX = 0.0 ! ! D23 D(13,4,5,6) -174.1101 -DE/DX = 0.0 ! ! D24 D(13,4,5,9) 6.5295 -DE/DX = 0.0 ! ! D25 D(3,4,13,12) -61.8341 -DE/DX = 0.0 ! ! D26 D(3,4,13,14) 22.5897 -DE/DX = 0.0 ! ! D27 D(3,4,13,15) -166.3722 -DE/DX = 0.0 ! ! D28 D(5,4,13,12) 110.3619 -DE/DX = 0.0 ! ! D29 D(5,4,13,14) -165.2142 -DE/DX = 0.0 ! ! D30 D(5,4,13,15) 5.8239 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1731 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -178.9439 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.494 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.3891 -DE/DX = 0.0 ! ! D35 D(19,11,12,13) 104.3073 -DE/DX = 0.0 ! ! D36 D(11,12,13,4) 56.6416 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -66.962 -DE/DX = 0.0 ! ! 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3,0.00000104,0.00000012,0.00000012,0.00000018,-0.00000032,-0.00000001, -0.00000030,-0.00000074,0.00000017,-0.00000087,0.00000008,-0.00000008, -0.00000017,-0.00000373,0.00001094,-0.00000828,-0.00001001,-0.00000766 ,-0.00001282,0.00002670,0.00000092,0.00003425,-0.00000548,0.00000235,- 0.00000528,-0.00000754,-0.00000192,-0.00000308,0.00000761,-0.00000838, 0.00000223,0.00000111,-0.00000270,0.00000205,0.00000047,0.00000214,0.0 0000541,-0.00000168,0.00000058,-0.00000280|||@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 16 15:35:28 2017.