Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14296. 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 21-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=H:\y3com\ME EXT\mw4015exoTS.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 -1.29129 0.91592 0. C -1.1872 2.28073 -0.07223 C -2.48007 0.89594 -2.09656 C -1.96208 0.19451 -1.0363 H -0.76974 0.3514 0.77325 H -1.92106 -0.89015 -1.03972 H -2.81429 0.38927 -3.00319 H -0.59445 2.83756 0.6552 O -0.65621 1.42676 -2.82473 O 0.6583 3.59889 -2.13883 S 0.21652 2.25376 -2.01872 C -2.84751 2.32664 -1.95531 C -2.14172 3.0709 -0.87878 C -2.35929 4.36886 -0.61654 H -1.84626 4.9114 0.16404 H -3.05817 4.98156 -1.16671 C -3.7755 2.87413 -2.75357 H -4.09425 3.90439 -2.68003 H -4.28036 2.33025 -3.53892 Add virtual bond connecting atoms O9 and C3 Dist= 3.84D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3707 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4298 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4785 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3728 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.091 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.0343 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.4839 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4475 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4209 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.4869 calculate D2E/DX2 analytically ! ! R14 R(12,17) 1.3409 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.3419 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0802 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0801 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.081 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0805 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.9886 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1059 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.5053 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.948 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.7878 calculate D2E/DX2 analytically ! ! A6 A(8,2,13) 116.2105 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.3389 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 94.0993 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.8351 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 95.6457 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 116.8082 calculate D2E/DX2 analytically ! ! A12 A(9,3,12) 90.2573 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.621 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 119.258 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.4952 calculate D2E/DX2 analytically ! ! A16 A(3,9,11) 119.3618 calculate D2E/DX2 analytically ! ! A17 A(9,11,10) 132.9416 calculate D2E/DX2 analytically ! ! A18 A(3,12,13) 115.7207 calculate D2E/DX2 analytically ! ! A19 A(3,12,17) 120.5537 calculate D2E/DX2 analytically ! ! A20 A(13,12,17) 123.719 calculate D2E/DX2 analytically ! ! A21 A(2,13,12) 115.7147 calculate D2E/DX2 analytically ! ! A22 A(2,13,14) 120.996 calculate D2E/DX2 analytically ! ! A23 A(12,13,14) 123.2747 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 123.3676 calculate D2E/DX2 analytically ! ! A25 A(13,14,16) 123.6457 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 112.9852 calculate D2E/DX2 analytically ! ! A27 A(12,17,18) 123.5529 calculate D2E/DX2 analytically ! ! A28 A(12,17,19) 123.4036 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.0433 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -173.8251 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 23.0883 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -1.1943 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) -164.281 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.6102 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 171.6802 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -172.2107 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -1.1407 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) -21.8527 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,14) 156.8058 calculate D2E/DX2 analytically ! ! D11 D(8,2,13,12) 174.2943 calculate D2E/DX2 analytically ! ! D12 D(8,2,13,14) -7.0472 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 167.2198 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) -3.6417 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) 68.0642 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) -102.7973 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,1) -24.6886 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,6) 164.45 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,11) -62.5526 calculate D2E/DX2 analytically ! ! D20 D(7,3,9,11) 175.3704 calculate D2E/DX2 analytically ! ! D21 D(12,3,9,11) 58.3921 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,13) 24.3106 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,17) -154.7851 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,13) -167.0782 calculate D2E/DX2 analytically ! ! D25 D(7,3,12,17) 13.826 calculate D2E/DX2 analytically ! ! D26 D(9,3,12,13) -70.6192 calculate D2E/DX2 analytically ! ! D27 D(9,3,12,17) 110.2851 calculate D2E/DX2 analytically ! ! D28 D(3,9,11,10) -110.361 calculate D2E/DX2 analytically ! ! D29 D(3,12,13,2) -1.2231 calculate D2E/DX2 analytically ! ! D30 D(3,12,13,14) -179.8477 calculate D2E/DX2 analytically ! ! D31 D(17,12,13,2) 177.8407 calculate D2E/DX2 analytically ! ! D32 D(17,12,13,14) -0.7839 calculate D2E/DX2 analytically ! ! D33 D(3,12,17,18) 178.7269 calculate D2E/DX2 analytically ! ! D34 D(3,12,17,19) -1.4184 calculate D2E/DX2 analytically ! ! D35 D(13,12,17,18) -0.2937 calculate D2E/DX2 analytically ! ! D36 D(13,12,17,19) 179.561 calculate D2E/DX2 analytically ! ! D37 D(2,13,14,15) 1.5499 calculate D2E/DX2 analytically ! ! D38 D(2,13,14,16) -178.9309 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,15) -179.8958 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,16) -0.3766 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291291 0.915916 0.000000 2 6 0 -1.187197 2.280735 -0.072230 3 6 0 -2.480074 0.895944 -2.096563 4 6 0 -1.962082 0.194508 -1.036303 5 1 0 -0.769743 0.351402 0.773250 6 1 0 -1.921060 -0.890149 -1.039722 7 1 0 -2.814290 0.389270 -3.003185 8 1 0 -0.594454 2.837556 0.655197 9 8 0 -0.656209 1.426765 -2.824726 10 8 0 0.658299 3.598889 -2.138829 11 16 0 0.216524 2.253758 -2.018724 12 6 0 -2.847505 2.326643 -1.955307 13 6 0 -2.141722 3.070896 -0.878784 14 6 0 -2.359290 4.368861 -0.616541 15 1 0 -1.846260 4.911404 0.164041 16 1 0 -3.058172 4.981559 -1.166711 17 6 0 -3.775500 2.874128 -2.753573 18 1 0 -4.094251 3.904394 -2.680033 19 1 0 -4.280360 2.330247 -3.538923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370687 0.000000 3 C 2.410224 2.772562 0.000000 4 C 1.429795 2.425330 1.372763 0.000000 5 H 1.090231 2.147424 3.384905 2.172733 0.000000 6 H 2.177040 3.395453 2.149311 1.085438 2.480695 7 H 3.408226 3.849100 1.091046 2.152398 4.294539 8 H 2.146524 1.091120 3.859741 3.423051 2.495120 9 O 2.939961 2.930435 2.034324 2.534210 3.756957 10 O 3.946370 3.068260 4.142111 4.435287 4.589736 11 S 2.852819 2.400000 3.020159 3.154677 3.519489 12 C 2.869700 2.510918 1.483866 2.484863 3.957739 13 C 2.477788 1.478513 2.515529 2.886294 3.465139 14 C 3.666548 2.455676 3.777063 4.214166 4.538519 15 H 4.037180 2.722243 4.651448 4.868608 4.724790 16 H 4.583943 3.463075 4.229784 4.912665 5.517129 17 C 4.193811 3.773729 2.454181 3.663040 5.276097 18 H 4.895933 4.229405 3.463636 4.583803 5.966680 19 H 4.843433 4.646296 2.716368 4.024786 5.902126 6 7 8 9 10 6 H 0.000000 7 H 2.507979 0.000000 8 H 4.304465 4.930064 0.000000 9 O 3.186562 2.401157 3.755530 0.000000 10 O 5.292692 4.807041 3.155249 2.629926 0.000000 11 S 3.925794 3.692061 2.854533 1.447487 1.420904 12 C 3.470497 2.202854 3.485972 2.523380 3.734026 13 C 3.970450 3.486624 2.191252 2.949001 3.115543 14 C 5.294177 4.662643 2.660237 4.053701 3.466419 15 H 5.925593 5.605185 2.471659 4.742537 3.646741 16 H 5.982149 4.951892 3.739787 4.599457 4.082762 17 C 4.532771 2.675958 4.662628 3.439462 4.534508 18 H 5.513712 3.754840 4.950806 4.240249 4.793012 19 H 4.709910 2.490736 5.606595 3.802739 5.287728 11 12 13 14 15 11 S 0.000000 12 C 3.065552 0.000000 13 C 2.743812 1.486924 0.000000 14 C 3.615881 2.490241 1.341946 0.000000 15 H 4.010315 3.489286 2.135943 1.080213 0.000000 16 H 4.346315 2.777561 2.138555 1.080056 1.801264 17 C 4.106229 1.340949 2.494550 2.967622 4.047831 18 H 4.663122 2.137499 2.784167 2.735657 3.762484 19 H 4.747507 2.135632 3.492660 4.048058 5.128270 16 17 18 19 16 H 0.000000 17 C 2.733854 0.000000 18 H 2.126943 1.080953 0.000000 19 H 3.761727 1.080493 1.802850 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119680 -1.318707 1.571590 2 6 0 0.223774 0.046112 1.499360 3 6 0 -1.069103 -1.338679 -0.524973 4 6 0 -0.551111 -2.040115 0.535287 5 1 0 0.641228 -1.883221 2.344840 6 1 0 -0.510089 -3.124772 0.531868 7 1 0 -1.403319 -1.845353 -1.431595 8 1 0 0.816517 0.602933 2.226787 9 8 0 0.754762 -0.807858 -1.253136 10 8 0 2.069270 1.364266 -0.567239 11 16 0 1.627495 0.019135 -0.447134 12 6 0 -1.436534 0.092020 -0.383717 13 6 0 -0.730751 0.836273 0.692806 14 6 0 -0.948319 2.134238 0.955049 15 1 0 -0.435289 2.676781 1.735631 16 1 0 -1.647201 2.746936 0.404879 17 6 0 -2.364529 0.639505 -1.181983 18 1 0 -2.683280 1.669771 -1.108443 19 1 0 -2.869389 0.095624 -1.967333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2946998 1.0799105 0.9233554 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4698998679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.761141370424E-02 A.U. after 21 cycles NFock= 20 Conv=0.77D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.13D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.00D-04 Max=4.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.50D-05 Max=9.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.78D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.07D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.80D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.26D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.38D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.90D-09 Max=4.03D-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 -- -1.17263 -1.10795 -1.07991 -1.01435 -0.99069 Alpha occ. eigenvalues -- -0.90096 -0.84468 -0.77010 -0.74239 -0.71748 Alpha occ. eigenvalues -- -0.63226 -0.60643 -0.59785 -0.58212 -0.54338 Alpha occ. eigenvalues -- -0.53854 -0.52653 -0.52218 -0.50947 -0.48988 Alpha occ. eigenvalues -- -0.47340 -0.45271 -0.44092 -0.43340 -0.42696 Alpha occ. eigenvalues -- -0.40180 -0.37394 -0.34686 -0.31179 Alpha virt. eigenvalues -- -0.03097 -0.01235 0.02303 0.02987 0.04337 Alpha virt. eigenvalues -- 0.08717 0.10624 0.13676 0.13862 0.15259 Alpha virt. eigenvalues -- 0.16562 0.17882 0.19101 0.19700 0.20780 Alpha virt. eigenvalues -- 0.21249 0.21376 0.21601 0.21985 0.22403 Alpha virt. eigenvalues -- 0.22692 0.22770 0.23795 0.28811 0.29744 Alpha virt. eigenvalues -- 0.30225 0.31016 0.33871 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.033464 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.302352 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.941304 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.299217 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861313 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837513 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854087 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.834711 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.606520 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.604121 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.836746 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.997925 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.946293 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.349825 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839613 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840542 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.331651 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840256 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.842549 Mulliken charges: 1 1 C -0.033464 2 C -0.302352 3 C 0.058696 4 C -0.299217 5 H 0.138687 6 H 0.162487 7 H 0.145913 8 H 0.165289 9 O -0.606520 10 O -0.604121 11 S 1.163254 12 C 0.002075 13 C 0.053707 14 C -0.349825 15 H 0.160387 16 H 0.159458 17 C -0.331651 18 H 0.159744 19 H 0.157451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.105223 2 C -0.137063 3 C 0.204609 4 C -0.136730 9 O -0.606520 10 O -0.604121 11 S 1.163254 12 C 0.002075 13 C 0.053707 14 C -0.029980 17 C -0.014456 APT charges: 1 1 C -0.033464 2 C -0.302352 3 C 0.058696 4 C -0.299217 5 H 0.138687 6 H 0.162487 7 H 0.145913 8 H 0.165289 9 O -0.606520 10 O -0.604121 11 S 1.163254 12 C 0.002075 13 C 0.053707 14 C -0.349825 15 H 0.160387 16 H 0.159458 17 C -0.331651 18 H 0.159744 19 H 0.157451 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.105223 2 C -0.137063 3 C 0.204609 4 C -0.136730 9 O -0.606520 10 O -0.604121 11 S 1.163254 12 C 0.002075 13 C 0.053707 14 C -0.029980 17 C -0.014456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5609 Y= -0.8968 Z= 1.5254 Tot= 1.8562 N-N= 3.484698998679D+02 E-N=-6.252784464774D+02 KE=-3.454301495327D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.928 17.478 120.913 24.302 4.893 70.466 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 -0.000010386 -0.000066770 0.000019150 2 6 -0.003991279 0.000119290 0.005539309 3 6 -0.009117836 -0.002659498 0.003657985 4 6 0.000005558 -0.000029949 -0.000000783 5 1 0.000000374 -0.000006072 -0.000006257 6 1 -0.000001789 0.000013201 0.000004518 7 1 0.000007007 -0.000001563 -0.000022578 8 1 0.000016546 0.000024082 0.000010090 9 8 0.009113116 0.002645901 -0.003639067 10 8 -0.000011782 -0.000048051 0.000010120 11 16 0.004020858 -0.000024636 -0.005568264 12 6 -0.000010684 -0.000003049 -0.000018219 13 6 -0.000010780 0.000025435 0.000006993 14 6 -0.000024532 -0.000000302 0.000015559 15 1 0.000009924 0.000002943 -0.000001561 16 1 0.000005929 0.000000308 -0.000006005 17 6 -0.000007101 0.000011638 0.000003806 18 1 0.000006847 -0.000000416 -0.000003469 19 1 0.000000008 -0.000002493 -0.000001327 ------------------------------------------------------------------- Cartesian Forces: Max 0.009117836 RMS 0.002296817 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018565685 RMS 0.003238456 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01820 0.00167 0.00648 0.01044 0.01184 Eigenvalues --- 0.01683 0.01816 0.01930 0.01993 0.02093 Eigenvalues --- 0.02324 0.02850 0.03412 0.03980 0.04440 Eigenvalues --- 0.04532 0.06560 0.07858 0.08089 0.08540 Eigenvalues --- 0.08596 0.10178 0.10478 0.10686 0.10807 Eigenvalues --- 0.10935 0.13693 0.14383 0.14899 0.15622 Eigenvalues --- 0.17931 0.18809 0.26032 0.26386 0.26849 Eigenvalues --- 0.26899 0.27291 0.27932 0.27990 0.28055 Eigenvalues --- 0.31821 0.36990 0.37481 0.39330 0.45971 Eigenvalues --- 0.50314 0.58106 0.61045 0.72916 0.75593 Eigenvalues --- 0.77290 Eigenvectors required to have negative eigenvalues: R8 D9 D2 D17 D22 1 0.76209 0.22233 -0.21681 0.21081 -0.18893 D10 D4 D18 D23 R11 1 0.18725 -0.18543 0.17046 -0.15825 -0.12260 RFO step: Lambda0=6.783595764D-03 Lambda=-2.32147958D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.830 Iteration 1 RMS(Cart)= 0.05360376 RMS(Int)= 0.00816640 Iteration 2 RMS(Cart)= 0.01173045 RMS(Int)= 0.00077107 Iteration 3 RMS(Cart)= 0.00002549 RMS(Int)= 0.00077092 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59022 -0.00006 0.00000 0.02680 0.02686 2.61708 R2 2.70192 0.00092 0.00000 -0.03396 -0.03393 2.66799 R3 2.06024 0.00000 0.00000 0.00052 0.00052 2.06076 R4 2.06192 0.00003 0.00000 -0.00162 -0.00162 2.06030 R5 2.79399 0.00053 0.00000 0.00146 0.00145 2.79544 R6 2.59415 0.00108 0.00000 0.03415 0.03412 2.62826 R7 2.06178 0.00002 0.00000 0.00009 0.00009 2.06187 R8 3.84432 0.01573 0.00000 -0.27025 -0.27025 3.57406 R9 2.80410 0.00068 0.00000 0.00885 0.00883 2.81293 R10 2.05118 -0.00001 0.00000 -0.00193 -0.00193 2.04925 R11 2.73535 -0.00072 0.00000 0.03856 0.03856 2.77392 R12 2.68512 -0.00005 0.00000 0.00900 0.00900 2.69412 R13 2.80988 0.00129 0.00000 0.00017 0.00014 2.81002 R14 2.53403 0.00000 0.00000 -0.00194 -0.00194 2.53209 R15 2.53591 0.00001 0.00000 -0.00126 -0.00126 2.53465 R16 2.04131 0.00001 0.00000 -0.00045 -0.00045 2.04086 R17 2.04101 0.00000 0.00000 -0.00094 -0.00094 2.04007 R18 2.04270 0.00000 0.00000 0.00117 0.00117 2.04388 R19 2.04184 0.00000 0.00000 0.00020 0.00020 2.04204 A1 2.09420 0.00029 0.00000 -0.00497 -0.00665 2.08754 A2 2.11370 0.00000 0.00000 -0.00993 -0.00913 2.10457 A3 2.06831 -0.00014 0.00000 0.01367 0.01448 2.08279 A4 2.11094 0.00057 0.00000 -0.00654 -0.00750 2.10344 A5 2.10814 -0.00086 0.00000 -0.02196 -0.02520 2.08294 A6 2.02826 0.00047 0.00000 0.00167 0.00057 2.02882 A7 2.11776 0.00075 0.00000 -0.00163 -0.00251 2.11525 A8 1.64234 0.00484 0.00000 0.03825 0.03937 1.68171 A9 2.10897 -0.00245 0.00000 -0.02784 -0.03152 2.07745 A10 1.66933 -0.00668 0.00000 -0.00900 -0.00945 1.65988 A11 2.03869 0.00124 0.00000 0.00964 0.00846 2.04714 A12 1.57529 0.00398 0.00000 0.06867 0.06957 1.64486 A13 2.07033 0.00167 0.00000 -0.01175 -0.01358 2.05675 A14 2.08144 -0.00036 0.00000 0.01899 0.01976 2.10121 A15 2.12049 -0.00106 0.00000 -0.01016 -0.00934 2.11115 A16 2.08326 0.01857 0.00000 0.02875 0.02875 2.11200 A17 2.32027 0.00002 0.00000 -0.03590 -0.03590 2.28437 A18 2.01971 0.00095 0.00000 -0.00881 -0.01043 2.00928 A19 2.10406 -0.00043 0.00000 0.00176 0.00256 2.10662 A20 2.15930 -0.00054 0.00000 0.00709 0.00789 2.16720 A21 2.01960 0.00065 0.00000 -0.00952 -0.01113 2.00848 A22 2.11178 -0.00035 0.00000 0.00775 0.00855 2.12033 A23 2.15155 -0.00033 0.00000 0.00184 0.00264 2.15419 A24 2.15317 0.00000 0.00000 -0.00128 -0.00128 2.15189 A25 2.15803 0.00000 0.00000 0.00071 0.00071 2.15873 A26 1.97196 0.00000 0.00000 0.00056 0.00056 1.97253 A27 2.15641 0.00000 0.00000 -0.00254 -0.00254 2.15386 A28 2.15380 0.00000 0.00000 0.00195 0.00195 2.15575 A29 1.97298 0.00000 0.00000 0.00059 0.00059 1.97357 D1 -3.03382 -0.00059 0.00000 -0.00169 -0.00147 -3.03529 D2 0.40297 -0.00139 0.00000 0.10587 0.10545 0.50842 D3 -0.02084 0.00079 0.00000 -0.01199 -0.01171 -0.03256 D4 -2.86724 0.00000 0.00000 0.09557 0.09521 -2.77203 D5 0.01065 0.00089 0.00000 0.02050 0.02053 0.03118 D6 2.99638 0.00263 0.00000 -0.00115 -0.00136 2.99502 D7 -3.00564 -0.00047 0.00000 0.03222 0.03234 -2.97330 D8 -0.01991 0.00127 0.00000 0.01057 0.01045 -0.00946 D9 -0.38140 0.00156 0.00000 -0.11573 -0.11533 -0.49674 D10 2.73678 0.00035 0.00000 -0.11248 -0.11224 2.62453 D11 3.04201 0.00077 0.00000 -0.01195 -0.01179 3.03022 D12 -0.12300 -0.00044 0.00000 -0.00869 -0.00870 -0.13170 D13 2.91854 0.00236 0.00000 -0.01647 -0.01672 2.90182 D14 -0.06356 0.00051 0.00000 0.00298 0.00259 -0.06097 D15 1.18794 0.00710 0.00000 -0.02958 -0.02987 1.15808 D16 -1.79415 0.00525 0.00000 -0.01013 -0.01055 -1.80470 D17 -0.43090 -0.00020 0.00000 -0.13005 -0.12931 -0.56021 D18 2.87019 -0.00205 0.00000 -0.11060 -0.11000 2.76020 D19 -1.09175 0.00035 0.00000 -0.05173 -0.05237 -1.14412 D20 3.06079 -0.00021 0.00000 -0.05493 -0.05487 3.00592 D21 1.01914 -0.00154 0.00000 -0.07191 -0.07133 0.94781 D22 0.42430 0.00029 0.00000 0.11167 0.11080 0.53510 D23 -2.70151 0.00157 0.00000 0.10941 0.10868 -2.59283 D24 -2.91607 -0.00220 0.00000 0.00200 0.00154 -2.91452 D25 0.24131 -0.00092 0.00000 -0.00026 -0.00058 0.24073 D26 -1.23254 -0.00760 0.00000 0.02746 0.02793 -1.20461 D27 1.92484 -0.00632 0.00000 0.02519 0.02580 1.95064 D28 -1.92616 0.00000 0.00000 0.10958 0.10958 -1.81658 D29 -0.02135 -0.00131 0.00000 0.00899 0.00889 -0.01245 D30 -3.13893 -0.00006 0.00000 0.00557 0.00566 -3.13328 D31 3.10391 -0.00263 0.00000 0.01127 0.01104 3.11495 D32 -0.01368 -0.00139 0.00000 0.00785 0.00780 -0.00588 D33 3.11937 -0.00068 0.00000 0.00030 0.00022 3.11959 D34 -0.02476 -0.00069 0.00000 0.00204 0.00197 -0.02279 D35 -0.00513 0.00069 0.00000 -0.00200 -0.00193 -0.00705 D36 3.13393 0.00069 0.00000 -0.00025 -0.00018 3.13375 D37 0.02705 0.00065 0.00000 -0.00384 -0.00375 0.02330 D38 -3.12293 0.00064 0.00000 -0.00507 -0.00498 -3.12791 D39 -3.13977 -0.00064 0.00000 -0.00048 -0.00057 -3.14035 D40 -0.00657 -0.00065 0.00000 -0.00171 -0.00180 -0.00837 Item Value Threshold Converged? Maximum Force 0.018566 0.000450 NO RMS Force 0.003238 0.000300 NO Maximum Displacement 0.179589 0.001800 NO RMS Displacement 0.055825 0.001200 NO Predicted change in Energy= 2.765380D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309179 0.919872 0.001142 2 6 0 -1.134074 2.288349 -0.119531 3 6 0 -2.402140 0.922124 -2.135987 4 6 0 -1.976837 0.209362 -1.019985 5 1 0 -0.827045 0.367893 0.808649 6 1 0 -2.002977 -0.874663 -1.007116 7 1 0 -2.719256 0.410643 -3.046106 8 1 0 -0.536254 2.836403 0.609111 9 8 0 -0.676591 1.354356 -2.778419 10 8 0 0.572756 3.601094 -2.214425 11 16 0 0.215733 2.235300 -2.015261 12 6 0 -2.817169 2.342097 -1.971119 13 6 0 -2.121794 3.080941 -0.884044 14 6 0 -2.373067 4.364016 -0.584700 15 1 0 -1.865920 4.898920 0.204622 16 1 0 -3.094309 4.971357 -1.110434 17 6 0 -3.764708 2.873362 -2.755544 18 1 0 -4.113416 3.892815 -2.661092 19 1 0 -4.258398 2.328483 -3.547425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384901 0.000000 3 C 2.400394 2.746026 0.000000 4 C 1.411840 2.417283 1.390818 0.000000 5 H 1.090505 2.154978 3.385111 2.165884 0.000000 6 H 2.172164 3.398153 2.159195 1.084416 2.494747 7 H 3.396078 3.821442 1.091096 2.167225 4.294347 8 H 2.154096 1.090262 3.831652 3.410364 2.493575 9 O 2.883557 2.855051 1.891312 2.468551 3.723278 10 O 3.954663 3.004188 4.004127 4.408056 4.642413 11 S 2.849839 2.327785 2.931256 3.146802 3.542465 12 C 2.861218 2.502814 1.488541 2.481809 3.947807 13 C 2.472674 1.479281 2.511264 2.878448 3.449958 14 C 3.652012 2.461683 3.775441 4.196144 4.505619 15 H 4.022957 2.730523 4.645524 4.848084 4.687676 16 H 4.564736 3.467412 4.234046 4.892190 5.478617 17 C 4.176729 3.769754 2.459222 3.647677 5.254589 18 H 4.877460 4.232059 3.468314 4.563554 5.938384 19 H 4.824355 4.638261 2.723177 4.010505 5.881621 6 7 8 9 10 6 H 0.000000 7 H 2.514467 0.000000 8 H 4.305285 4.900043 0.000000 9 O 3.140914 2.265994 3.700205 0.000000 10 O 5.303243 4.659185 3.128419 2.631879 0.000000 11 S 3.951063 3.606407 2.795378 1.467894 1.425667 12 C 3.455395 2.212622 3.479152 2.491874 3.624342 13 C 3.959301 3.487400 2.191631 2.942510 3.049765 14 C 5.268696 4.669852 2.670706 4.092491 3.451945 15 H 5.900962 5.607142 2.487086 4.782988 3.671959 16 H 5.947910 4.968662 3.749468 4.659424 4.067405 17 C 4.495374 2.691167 4.663173 3.441565 4.431252 18 H 5.469774 3.770601 4.960476 4.274261 4.716441 19 H 4.669072 2.509659 5.602600 3.790730 5.170732 11 12 13 14 15 11 S 0.000000 12 C 3.035102 0.000000 13 C 2.731079 1.487000 0.000000 14 C 3.644149 2.491493 1.341278 0.000000 15 H 4.044259 3.489422 2.134412 1.079977 0.000000 16 H 4.388747 2.780395 2.137922 1.079560 1.800989 17 C 4.098665 1.339924 2.498954 2.978469 4.058432 18 H 4.680382 2.135660 2.789910 2.749954 3.778334 19 H 4.730122 2.135899 3.496408 4.059015 5.138964 16 17 18 19 16 H 0.000000 17 C 2.749074 0.000000 18 H 2.146246 1.081574 0.000000 19 H 3.778731 1.080600 1.803812 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194280 -1.286171 1.588928 2 6 0 0.258115 0.091149 1.459052 3 6 0 -0.875570 -1.388454 -0.557429 4 6 0 -0.403717 -2.056119 0.567717 5 1 0 0.712467 -1.791139 2.404827 6 1 0 -0.341338 -3.138532 0.588846 7 1 0 -1.141487 -1.930597 -1.466197 8 1 0 0.802462 0.691402 2.188472 9 8 0 0.814724 -0.821175 -1.188432 10 8 0 1.871145 1.524127 -0.631368 11 16 0 1.625069 0.135166 -0.424583 12 6 0 -1.406697 -0.006028 -0.407237 13 6 0 -0.783996 0.794891 0.679934 14 6 0 -1.141973 2.055222 0.967065 15 1 0 -0.687473 2.635387 1.756488 16 1 0 -1.905564 2.597819 0.430440 17 6 0 -2.387234 0.440411 -1.203877 18 1 0 -2.818902 1.428589 -1.120394 19 1 0 -2.827483 -0.148613 -1.995665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2945343 1.1035956 0.9390394 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.7821837552 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:\y3com\ME EXT\mw4015exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999146 0.006947 0.002447 -0.040666 Ang= 4.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.964346736782E-02 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0003 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 -0.000824617 -0.004860022 -0.001851226 2 6 0.001016329 0.003900855 -0.000358766 3 6 -0.000768988 0.002446440 -0.002966119 4 6 0.003561239 -0.001859745 0.004930109 5 1 -0.000314777 -0.000017955 0.000082386 6 1 -0.000242660 -0.000012525 0.000335160 7 1 -0.000784628 -0.000412960 -0.000198042 8 1 0.000021415 0.000050249 0.000132473 9 8 -0.002588032 -0.002674679 -0.003326060 10 8 0.000095630 0.000459866 0.000121867 11 16 0.001673506 0.001772535 0.003910874 12 6 -0.000763660 0.001019891 -0.000688754 13 6 -0.000329990 0.000302506 -0.000086943 14 6 0.000026963 -0.000083375 -0.000166546 15 1 -0.000015625 -0.000022175 -0.000003849 16 1 0.000056120 0.000012543 -0.000033053 17 6 0.000148421 -0.000034102 0.000176564 18 1 0.000034555 0.000013682 -0.000021098 19 1 -0.000001199 -0.000001030 0.000011023 ------------------------------------------------------------------- Cartesian Forces: Max 0.004930109 RMS 0.001621349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005388690 RMS 0.001130865 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04097 0.00172 0.00756 0.01063 0.01269 Eigenvalues --- 0.01688 0.01816 0.01930 0.01992 0.02109 Eigenvalues --- 0.02329 0.02847 0.03412 0.04065 0.04439 Eigenvalues --- 0.04542 0.06552 0.07848 0.08115 0.08539 Eigenvalues --- 0.08596 0.10163 0.10451 0.10684 0.10803 Eigenvalues --- 0.10914 0.13656 0.14381 0.14898 0.15605 Eigenvalues --- 0.17926 0.18782 0.26032 0.26387 0.26849 Eigenvalues --- 0.26899 0.27288 0.27932 0.27985 0.28055 Eigenvalues --- 0.31788 0.36948 0.37445 0.39326 0.45963 Eigenvalues --- 0.50315 0.58038 0.60990 0.72919 0.75594 Eigenvalues --- 0.77290 Eigenvectors required to have negative eigenvalues: R8 D9 D2 D17 D4 1 -0.76334 -0.21334 0.20622 -0.19294 0.18316 D10 D22 D18 R11 D23 1 -0.17663 0.16980 -0.16542 0.15503 0.14292 RFO step: Lambda0=2.041814258D-04 Lambda=-4.20550782D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01674064 RMS(Int)= 0.00025452 Iteration 2 RMS(Cart)= 0.00042786 RMS(Int)= 0.00002473 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00002473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61708 0.00417 0.00000 0.00341 0.00342 2.62050 R2 2.66799 -0.00220 0.00000 -0.00263 -0.00263 2.66537 R3 2.06076 -0.00007 0.00000 -0.00013 -0.00013 2.06062 R4 2.06030 0.00013 0.00000 0.00031 0.00031 2.06061 R5 2.79544 0.00059 0.00000 0.00025 0.00025 2.79569 R6 2.62826 0.00471 0.00000 0.00286 0.00286 2.63113 R7 2.06187 0.00059 0.00000 0.00141 0.00141 2.06329 R8 3.57406 -0.00109 0.00000 0.05484 0.05484 3.62890 R9 2.81293 0.00091 0.00000 -0.00126 -0.00127 2.81167 R10 2.04925 0.00002 0.00000 -0.00012 -0.00012 2.04913 R11 2.77392 0.00451 0.00000 0.00481 0.00481 2.77873 R12 2.69412 0.00045 0.00000 0.00106 0.00106 2.69518 R13 2.81002 0.00001 0.00000 0.00010 0.00009 2.81012 R14 2.53209 -0.00023 0.00000 -0.00001 -0.00001 2.53208 R15 2.53465 -0.00015 0.00000 0.00011 0.00011 2.53475 R16 2.04086 -0.00002 0.00000 0.00012 0.00012 2.04098 R17 2.04007 -0.00001 0.00000 0.00008 0.00008 2.04015 R18 2.04388 0.00000 0.00000 -0.00006 -0.00006 2.04382 R19 2.04204 -0.00001 0.00000 0.00000 0.00000 2.04204 A1 2.08754 0.00019 0.00000 0.00221 0.00215 2.08969 A2 2.10457 0.00000 0.00000 -0.00146 -0.00146 2.10311 A3 2.08279 -0.00016 0.00000 0.00053 0.00053 2.08332 A4 2.10344 -0.00011 0.00000 -0.00063 -0.00063 2.10282 A5 2.08294 0.00023 0.00000 0.00458 0.00451 2.08745 A6 2.02882 -0.00009 0.00000 0.00027 0.00027 2.02909 A7 2.11525 0.00004 0.00000 -0.00344 -0.00342 2.11183 A8 1.68171 -0.00157 0.00000 -0.00563 -0.00558 1.67613 A9 2.07745 0.00066 0.00000 0.00799 0.00792 2.08537 A10 1.65988 0.00147 0.00000 0.00993 0.00991 1.66979 A11 2.04714 -0.00059 0.00000 -0.00207 -0.00204 2.04511 A12 1.64486 -0.00024 0.00000 -0.01242 -0.01239 1.63247 A13 2.05675 -0.00082 0.00000 0.00157 0.00147 2.05822 A14 2.10121 0.00018 0.00000 0.00038 0.00036 2.10156 A15 2.11115 0.00065 0.00000 0.00088 0.00086 2.11201 A16 2.11200 -0.00539 0.00000 -0.01674 -0.01674 2.09527 A17 2.28437 0.00037 0.00000 -0.00268 -0.00268 2.28169 A18 2.00928 -0.00016 0.00000 0.00063 0.00056 2.00984 A19 2.10662 0.00018 0.00000 0.00018 0.00022 2.10684 A20 2.16720 -0.00002 0.00000 -0.00083 -0.00080 2.16640 A21 2.00848 0.00015 0.00000 0.00298 0.00292 2.01139 A22 2.12033 0.00005 0.00000 -0.00156 -0.00153 2.11880 A23 2.15419 -0.00019 0.00000 -0.00138 -0.00135 2.15283 A24 2.15189 -0.00001 0.00000 0.00001 0.00001 2.15191 A25 2.15873 0.00001 0.00000 0.00004 0.00004 2.15877 A26 1.97253 0.00000 0.00000 -0.00006 -0.00006 1.97247 A27 2.15386 -0.00001 0.00000 0.00011 0.00010 2.15397 A28 2.15575 0.00000 0.00000 -0.00012 -0.00012 2.15563 A29 1.97357 0.00001 0.00000 0.00001 0.00001 1.97358 D1 -3.03529 -0.00012 0.00000 -0.00482 -0.00482 -3.04011 D2 0.50842 -0.00019 0.00000 -0.01681 -0.01682 0.49160 D3 -0.03256 0.00009 0.00000 0.00585 0.00585 -0.02671 D4 -2.77203 0.00001 0.00000 -0.00614 -0.00615 -2.77818 D5 0.03118 -0.00008 0.00000 -0.00684 -0.00683 0.02435 D6 2.99502 0.00005 0.00000 0.01094 0.01095 3.00598 D7 -2.97330 -0.00030 0.00000 -0.01722 -0.01722 -2.99052 D8 -0.00946 -0.00016 0.00000 0.00057 0.00056 -0.00889 D9 -0.49674 -0.00003 0.00000 0.02063 0.02064 -0.47610 D10 2.62453 0.00022 0.00000 0.02259 0.02260 2.64713 D11 3.03022 -0.00009 0.00000 0.00939 0.00939 3.03961 D12 -0.13170 0.00016 0.00000 0.01135 0.01135 -0.12035 D13 2.90182 0.00001 0.00000 0.01563 0.01564 2.91746 D14 -0.06097 -0.00008 0.00000 -0.00220 -0.00220 -0.06316 D15 1.15808 -0.00075 0.00000 0.00815 0.00814 1.16622 D16 -1.80470 -0.00084 0.00000 -0.00969 -0.00970 -1.81440 D17 -0.56021 0.00030 0.00000 0.02425 0.02428 -0.53593 D18 2.76020 0.00022 0.00000 0.00642 0.00644 2.76664 D19 -1.14412 0.00066 0.00000 0.03339 0.03337 -1.11075 D20 3.00592 0.00062 0.00000 0.03602 0.03601 3.04193 D21 0.94781 0.00106 0.00000 0.03855 0.03858 0.98639 D22 0.53510 -0.00030 0.00000 -0.01899 -0.01902 0.51609 D23 -2.59283 -0.00046 0.00000 -0.01731 -0.01734 -2.61017 D24 -2.91452 0.00009 0.00000 -0.01105 -0.01105 -2.92557 D25 0.24073 -0.00007 0.00000 -0.00937 -0.00937 0.23136 D26 -1.20461 0.00154 0.00000 -0.00669 -0.00666 -1.21127 D27 1.95064 0.00138 0.00000 -0.00501 -0.00498 1.94566 D28 -1.81658 0.00026 0.00000 -0.02584 -0.02584 -1.84242 D29 -0.01245 0.00032 0.00000 -0.00250 -0.00250 -0.01496 D30 -3.13328 0.00006 0.00000 -0.00450 -0.00450 -3.13778 D31 3.11495 0.00048 0.00000 -0.00424 -0.00424 3.11071 D32 -0.00588 0.00023 0.00000 -0.00624 -0.00624 -0.01212 D33 3.11959 0.00012 0.00000 0.00033 0.00033 3.11993 D34 -0.02279 0.00009 0.00000 -0.00124 -0.00124 -0.02402 D35 -0.00705 -0.00005 0.00000 0.00216 0.00216 -0.00490 D36 3.13375 -0.00008 0.00000 0.00059 0.00059 3.13434 D37 0.02330 -0.00015 0.00000 -0.00162 -0.00162 0.02168 D38 -3.12791 -0.00019 0.00000 -0.00279 -0.00279 -3.13070 D39 -3.14035 0.00012 0.00000 0.00056 0.00055 -3.13979 D40 -0.00837 0.00008 0.00000 -0.00061 -0.00062 -0.00899 Item Value Threshold Converged? Maximum Force 0.005389 0.000450 NO RMS Force 0.001131 0.000300 NO Maximum Displacement 0.091360 0.001800 NO RMS Displacement 0.016736 0.001200 NO Predicted change in Energy=-1.092331D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300105 0.917359 -0.005401 2 6 0 -1.139540 2.290166 -0.117567 3 6 0 -2.414852 0.919471 -2.132561 4 6 0 -1.965731 0.205359 -1.024896 5 1 0 -0.814763 0.367488 0.801526 6 1 0 -1.988459 -0.878684 -1.012361 7 1 0 -2.745773 0.404953 -3.036932 8 1 0 -0.546320 2.839323 0.614244 9 8 0 -0.672480 1.374182 -2.799678 10 8 0 0.592306 3.595000 -2.166079 11 16 0 0.221427 2.227546 -2.002875 12 6 0 -2.824786 2.340560 -1.970637 13 6 0 -2.125114 3.080749 -0.887173 14 6 0 -2.369833 4.366986 -0.595826 15 1 0 -1.859987 4.904219 0.190257 16 1 0 -3.087176 4.975090 -1.126078 17 6 0 -3.773634 2.872503 -2.753011 18 1 0 -4.118606 3.893372 -2.660540 19 1 0 -4.271219 2.327082 -3.542079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386709 0.000000 3 C 2.401557 2.750532 0.000000 4 C 1.410451 2.419144 1.392332 0.000000 5 H 1.090434 2.155667 3.387305 2.164909 0.000000 6 H 2.171075 3.400430 2.161023 1.084353 2.494131 7 H 3.397454 3.828407 1.091844 2.167162 4.296971 8 H 2.155481 1.090427 3.836950 3.411638 2.493412 9 O 2.900101 2.872436 1.920330 2.487669 3.741971 10 O 3.926769 2.983000 4.025243 4.397218 4.604711 11 S 2.832235 2.326057 2.945819 3.135178 3.521104 12 C 2.865712 2.505288 1.487871 2.488270 3.951974 13 C 2.477583 1.479416 2.511188 2.883096 3.454057 14 C 3.659624 2.460800 3.774777 4.203159 4.512961 15 H 4.030732 2.728933 4.645598 4.854593 4.695537 16 H 4.573262 3.466872 4.232385 4.900839 5.487214 17 C 4.182140 3.771357 2.458776 3.656303 5.259729 18 H 4.883683 4.232236 3.467798 4.572925 5.944168 19 H 4.829381 4.640696 2.722904 4.019104 5.886765 6 7 8 9 10 6 H 0.000000 7 H 2.513988 0.000000 8 H 4.306876 4.908649 0.000000 9 O 3.162547 2.300921 3.717178 0.000000 10 O 5.292000 4.698676 3.098018 2.633090 0.000000 11 S 3.938702 3.632546 2.795178 1.470440 1.426225 12 C 3.461397 2.211290 3.481635 2.500723 3.645317 13 C 3.963768 3.488060 2.192061 2.946216 3.047036 14 C 5.275983 4.668837 2.668937 4.085932 3.440338 15 H 5.908025 5.607384 2.483804 4.776091 3.644189 16 H 5.957078 4.965287 3.747822 4.647390 4.065076 17 C 4.504233 2.688106 4.664232 3.444459 4.464070 18 H 5.479647 3.767679 4.959482 4.271002 4.746178 19 H 4.678397 2.505342 5.604666 3.796064 5.211033 11 12 13 14 15 11 S 0.000000 12 C 3.048480 0.000000 13 C 2.734777 1.487049 0.000000 14 C 3.643024 2.490681 1.341334 0.000000 15 H 4.038155 3.488932 2.134524 1.080041 0.000000 16 H 4.389149 2.779007 2.138029 1.079602 1.801043 17 C 4.115724 1.339919 2.498467 2.976170 4.056198 18 H 4.695038 2.135687 2.789121 2.746919 3.774946 19 H 4.750044 2.135832 3.496042 4.056709 5.136731 16 17 18 19 16 H 0.000000 17 C 2.745726 0.000000 18 H 2.142087 1.081541 0.000000 19 H 3.775045 1.080603 1.803792 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221863 -1.268756 1.591614 2 6 0 0.272170 0.110045 1.452561 3 6 0 -0.901438 -1.396127 -0.527217 4 6 0 -0.390770 -2.050857 0.590429 5 1 0 0.753895 -1.762717 2.405243 6 1 0 -0.327189 -3.132840 0.623471 7 1 0 -1.195482 -1.952622 -1.419391 8 1 0 0.823957 0.718555 2.169691 9 8 0 0.795509 -0.817510 -1.215144 10 8 0 1.883302 1.508481 -0.632365 11 16 0 1.623212 0.119306 -0.440886 12 6 0 -1.422118 -0.009198 -0.389079 13 6 0 -0.777428 0.804933 0.675290 14 6 0 -1.121972 2.073066 0.944180 15 1 0 -0.652041 2.664121 1.716389 16 1 0 -1.888344 2.611986 0.407729 17 6 0 -2.414618 0.430581 -1.174522 18 1 0 -2.839119 1.422444 -1.098774 19 1 0 -2.871693 -0.167719 -1.949649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2982050 1.0996629 0.9350221 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5367511738 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:\y3com\ME EXT\mw4015exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.004542 -0.005720 0.001516 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.954505050578E-02 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 1.0003 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 -0.000132788 -0.000350119 0.000167502 2 6 -0.000047333 0.000039342 0.000124649 3 6 -0.000751595 0.000133972 -0.000028303 4 6 0.000269775 0.000017471 0.000062040 5 1 0.000035405 -0.000045787 -0.000018406 6 1 0.000093828 -0.000029184 -0.000061821 7 1 0.000206831 0.000042665 -0.000000254 8 1 -0.000006332 0.000030052 0.000045964 9 8 -0.000236416 -0.000492632 -0.000181238 10 8 0.000267382 0.000107433 -0.000211570 11 16 0.000029680 0.000579065 0.000231426 12 6 0.000228416 -0.000054205 0.000065571 13 6 -0.000056847 -0.000045234 -0.000061379 14 6 0.000057385 0.000027768 -0.000046770 15 1 0.000008079 0.000005134 -0.000001342 16 1 0.000000497 0.000005459 -0.000002283 17 6 0.000037566 0.000024216 -0.000075525 18 1 -0.000000435 0.000004242 -0.000004808 19 1 -0.000003096 0.000000344 -0.000003455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751595 RMS 0.000179892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000938237 RMS 0.000192619 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04374 0.00174 0.00898 0.01060 0.01215 Eigenvalues --- 0.01691 0.01827 0.01927 0.01983 0.02086 Eigenvalues --- 0.02335 0.02885 0.03597 0.04132 0.04439 Eigenvalues --- 0.04545 0.06627 0.07853 0.08071 0.08539 Eigenvalues --- 0.08596 0.10180 0.10458 0.10687 0.10806 Eigenvalues --- 0.10918 0.13667 0.14418 0.14899 0.15632 Eigenvalues --- 0.17928 0.19001 0.26034 0.26386 0.26849 Eigenvalues --- 0.26899 0.27288 0.27932 0.27989 0.28057 Eigenvalues --- 0.31774 0.36987 0.37451 0.39339 0.45960 Eigenvalues --- 0.50321 0.58058 0.61112 0.72953 0.75595 Eigenvalues --- 0.77299 Eigenvectors required to have negative eigenvalues: R8 D9 D2 D17 D10 1 -0.75201 -0.21790 0.20707 -0.20350 -0.18555 D4 D22 D18 D23 R11 1 0.18238 0.17649 -0.16774 0.15199 0.14872 RFO step: Lambda0=1.764796747D-06 Lambda=-2.50477040D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00550418 RMS(Int)= 0.00002803 Iteration 2 RMS(Cart)= 0.00003435 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62050 0.00015 0.00000 0.00132 0.00132 2.62182 R2 2.66537 -0.00015 0.00000 -0.00145 -0.00145 2.66391 R3 2.06062 0.00003 0.00000 -0.00002 -0.00002 2.06060 R4 2.06061 0.00004 0.00000 0.00002 0.00002 2.06062 R5 2.79569 0.00017 0.00000 0.00011 0.00011 2.79581 R6 2.63113 0.00025 0.00000 0.00148 0.00148 2.63260 R7 2.06329 -0.00008 0.00000 -0.00018 -0.00018 2.06310 R8 3.62890 0.00016 0.00000 -0.01014 -0.01014 3.61876 R9 2.81167 -0.00016 0.00000 -0.00015 -0.00015 2.81152 R10 2.04913 0.00003 0.00000 0.00009 0.00009 2.04922 R11 2.77873 0.00059 0.00000 0.00237 0.00237 2.78109 R12 2.69518 0.00020 0.00000 0.00019 0.00019 2.69537 R13 2.81012 0.00006 0.00000 -0.00006 -0.00006 2.81005 R14 2.53208 0.00004 0.00000 0.00005 0.00005 2.53213 R15 2.53475 0.00001 0.00000 0.00008 0.00008 2.53483 R16 2.04098 0.00001 0.00000 -0.00001 -0.00001 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.04382 0.00000 0.00000 0.00005 0.00005 2.04386 R19 2.04204 0.00000 0.00000 0.00004 0.00004 2.04209 A1 2.08969 -0.00021 0.00000 -0.00042 -0.00043 2.08927 A2 2.10311 0.00013 0.00000 -0.00020 -0.00020 2.10291 A3 2.08332 0.00008 0.00000 0.00057 0.00057 2.08389 A4 2.10282 0.00000 0.00000 -0.00101 -0.00101 2.10180 A5 2.08745 0.00006 0.00000 0.00037 0.00037 2.08782 A6 2.02909 -0.00003 0.00000 -0.00025 -0.00025 2.02884 A7 2.11183 -0.00019 0.00000 -0.00094 -0.00094 2.11089 A8 1.67613 0.00032 0.00000 -0.00209 -0.00209 1.67404 A9 2.08537 0.00003 0.00000 0.00068 0.00068 2.08605 A10 1.66979 -0.00025 0.00000 -0.00046 -0.00047 1.66933 A11 2.04511 0.00020 0.00000 0.00084 0.00084 2.04594 A12 1.63247 -0.00020 0.00000 0.00075 0.00075 1.63322 A13 2.05822 0.00022 0.00000 0.00036 0.00036 2.05858 A14 2.10156 -0.00010 0.00000 0.00062 0.00062 2.10218 A15 2.11201 -0.00012 0.00000 -0.00089 -0.00089 2.11112 A16 2.09527 0.00094 0.00000 0.00087 0.00087 2.09614 A17 2.28169 -0.00006 0.00000 -0.00071 -0.00071 2.28097 A18 2.00984 -0.00009 0.00000 -0.00009 -0.00009 2.00975 A19 2.10684 0.00003 0.00000 0.00000 0.00000 2.10683 A20 2.16640 0.00006 0.00000 0.00013 0.00013 2.16652 A21 2.01139 0.00009 0.00000 0.00000 0.00000 2.01139 A22 2.11880 -0.00006 0.00000 0.00020 0.00020 2.11901 A23 2.15283 -0.00004 0.00000 -0.00015 -0.00015 2.15268 A24 2.15191 0.00000 0.00000 0.00005 0.00005 2.15195 A25 2.15877 0.00000 0.00000 0.00006 0.00006 2.15883 A26 1.97247 0.00000 0.00000 -0.00011 -0.00011 1.97236 A27 2.15397 0.00000 0.00000 0.00002 0.00002 2.15399 A28 2.15563 0.00000 0.00000 -0.00001 -0.00001 2.15563 A29 1.97358 0.00000 0.00000 -0.00001 -0.00001 1.97357 D1 -3.04011 0.00002 0.00000 -0.00145 -0.00145 -3.04156 D2 0.49160 -0.00006 0.00000 0.00122 0.00122 0.49282 D3 -0.02671 -0.00005 0.00000 -0.00193 -0.00192 -0.02863 D4 -2.77818 -0.00013 0.00000 0.00075 0.00075 -2.77743 D5 0.02435 -0.00012 0.00000 -0.00287 -0.00287 0.02148 D6 3.00598 -0.00008 0.00000 -0.00233 -0.00233 3.00365 D7 -2.99052 -0.00006 0.00000 -0.00234 -0.00234 -2.99286 D8 -0.00889 -0.00002 0.00000 -0.00181 -0.00180 -0.01069 D9 -0.47610 0.00011 0.00000 0.00028 0.00028 -0.47582 D10 2.64713 0.00008 0.00000 0.00345 0.00345 2.65058 D11 3.03961 0.00003 0.00000 0.00301 0.00301 3.04262 D12 -0.12035 0.00000 0.00000 0.00619 0.00619 -0.11416 D13 2.91746 -0.00003 0.00000 0.00064 0.00064 2.91810 D14 -0.06316 -0.00008 0.00000 -0.00005 -0.00005 -0.06321 D15 1.16622 0.00010 0.00000 0.00271 0.00271 1.16893 D16 -1.81440 0.00005 0.00000 0.00202 0.00202 -1.81238 D17 -0.53593 0.00014 0.00000 0.00293 0.00293 -0.53300 D18 2.76664 0.00010 0.00000 0.00224 0.00224 2.76888 D19 -1.11075 -0.00050 0.00000 -0.01134 -0.01133 -1.12208 D20 3.04193 -0.00032 0.00000 -0.00990 -0.00990 3.03202 D21 0.98639 -0.00046 0.00000 -0.01080 -0.01081 0.97559 D22 0.51609 -0.00010 0.00000 -0.00141 -0.00141 0.51468 D23 -2.61017 -0.00009 0.00000 -0.00417 -0.00417 -2.61434 D24 -2.92557 0.00001 0.00000 0.00048 0.00049 -2.92509 D25 0.23136 0.00002 0.00000 -0.00228 -0.00228 0.22908 D26 -1.21127 -0.00035 0.00000 0.00047 0.00047 -1.21080 D27 1.94566 -0.00034 0.00000 -0.00230 -0.00230 1.94336 D28 -1.84242 -0.00061 0.00000 -0.00818 -0.00818 -1.85060 D29 -0.01496 -0.00010 0.00000 -0.00025 -0.00025 -0.01520 D30 -3.13778 -0.00007 0.00000 -0.00350 -0.00349 -3.14128 D31 3.11071 -0.00011 0.00000 0.00263 0.00263 3.11333 D32 -0.01212 -0.00008 0.00000 -0.00062 -0.00062 -0.01274 D33 3.11993 0.00000 0.00000 0.00187 0.00187 3.12179 D34 -0.02402 -0.00001 0.00000 0.00211 0.00211 -0.02191 D35 -0.00490 0.00001 0.00000 -0.00116 -0.00116 -0.00605 D36 3.13434 0.00001 0.00000 -0.00091 -0.00091 3.13343 D37 0.02168 0.00002 0.00000 -0.00243 -0.00243 0.01926 D38 -3.13070 0.00001 0.00000 -0.00191 -0.00191 -3.13261 D39 -3.13979 -0.00001 0.00000 0.00101 0.00101 -3.13878 D40 -0.00899 -0.00002 0.00000 0.00153 0.00153 -0.00746 Item Value Threshold Converged? Maximum Force 0.000938 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.033839 0.001800 NO RMS Displacement 0.005496 0.001200 NO Predicted change in Energy=-1.164985D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301252 0.914727 -0.003397 2 6 0 -1.140871 2.288329 -0.114726 3 6 0 -2.414617 0.919240 -2.131583 4 6 0 -1.964222 0.203801 -1.024308 5 1 0 -0.816943 0.364834 0.804120 6 1 0 -1.985316 -0.880350 -1.014395 7 1 0 -2.744059 0.404687 -3.036357 8 1 0 -0.550279 2.836656 0.619839 9 8 0 -0.676055 1.371776 -2.794679 10 8 0 0.588036 3.600345 -2.183986 11 16 0 0.213974 2.235912 -2.002849 12 6 0 -2.824711 2.340131 -1.969064 13 6 0 -2.125749 3.079563 -0.884670 14 6 0 -2.368020 4.366747 -0.595280 15 1 0 -1.858146 4.903865 0.190856 16 1 0 -3.083547 4.975711 -1.126995 17 6 0 -3.770852 2.873399 -2.753858 18 1 0 -4.114715 3.894744 -2.662226 19 1 0 -4.267299 2.328607 -3.544107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387407 0.000000 3 C 2.401828 2.750372 0.000000 4 C 1.409682 2.418782 1.393115 0.000000 5 H 1.090422 2.156163 3.387961 2.164562 0.000000 6 H 2.170797 3.400444 2.161234 1.084401 2.494509 7 H 3.397158 3.828087 1.091748 2.167220 4.297049 8 H 2.155504 1.090435 3.837000 3.410921 2.492985 9 O 2.896725 2.870239 1.914963 2.481482 3.739670 10 O 3.941690 2.998724 4.025791 4.404019 4.622907 11 S 2.835356 2.324513 2.942734 3.135531 3.527435 12 C 2.866453 2.505308 1.487790 2.489360 3.952654 13 C 2.478499 1.479476 2.511022 2.883678 3.454669 14 C 3.661252 2.461026 3.774613 4.204431 4.514363 15 H 4.032504 2.729265 4.645494 4.855767 4.697126 16 H 4.575002 3.467088 4.232212 4.902505 5.488796 17 C 4.183343 3.771488 2.458727 3.658143 5.260958 18 H 4.885228 4.232502 3.467785 4.574982 5.945680 19 H 4.830437 4.640779 2.722860 4.020989 5.887991 6 7 8 9 10 6 H 0.000000 7 H 2.513034 0.000000 8 H 4.306528 4.908658 0.000000 9 O 3.155257 2.295716 3.717610 0.000000 10 O 5.297802 4.694851 3.120964 2.633893 0.000000 11 S 3.940178 3.629254 2.797046 1.471692 1.426328 12 C 3.462293 2.211688 3.481666 2.497214 3.644335 13 C 3.964525 3.488126 2.191953 2.943856 3.053533 14 C 5.277703 4.668853 2.668685 4.082886 3.442329 15 H 5.909817 5.607348 2.483525 4.773511 3.650047 16 H 5.959214 4.965397 3.747591 4.643871 4.060712 17 C 4.506051 2.688615 4.664255 3.440103 4.455683 18 H 5.481898 3.768178 4.959507 4.267001 4.736164 19 H 4.680202 2.505900 5.604713 3.791333 5.200147 11 12 13 14 15 11 S 0.000000 12 C 3.040659 0.000000 13 C 2.726972 1.487016 0.000000 14 C 3.631584 2.490587 1.341374 0.000000 15 H 4.027901 3.488873 2.134583 1.080035 0.000000 16 H 4.375758 2.778913 2.138101 1.079600 1.800972 17 C 4.104783 1.339948 2.498545 2.976153 4.056177 18 H 4.682312 2.135745 2.789303 2.746998 3.774984 19 H 4.739818 2.135873 3.496109 4.056705 5.136723 16 17 18 19 16 H 0.000000 17 C 2.745685 0.000000 18 H 2.142132 1.081565 0.000000 19 H 3.775031 1.080626 1.803824 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210136 -1.287469 1.583817 2 6 0 0.270218 0.092856 1.457357 3 6 0 -0.907976 -1.386560 -0.539574 4 6 0 -0.403123 -2.055512 0.573258 5 1 0 0.735787 -1.792102 2.395023 6 1 0 -0.345601 -3.138174 0.594672 7 1 0 -1.202407 -1.933358 -1.437480 8 1 0 0.822077 0.690402 2.183606 9 8 0 0.790941 -0.816549 -1.214740 10 8 0 1.892396 1.504149 -0.632890 11 16 0 1.618771 0.118255 -0.435820 12 6 0 -1.419346 0.002589 -0.390288 13 6 0 -0.772036 0.802353 0.683297 14 6 0 -1.105902 2.071674 0.960142 15 1 0 -0.633558 2.652755 1.738418 16 1 0 -1.865489 2.621462 0.425075 17 6 0 -2.404332 0.457456 -1.176646 18 1 0 -2.820950 1.452159 -1.094319 19 1 0 -2.862741 -0.130351 -1.959011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956234 1.1019137 0.9365261 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5657619345 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:\y3com\ME EXT\mw4015exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003927 0.000524 0.003075 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953635048870E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0003 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 -0.000037428 -0.000219155 -0.000010704 2 6 0.000072991 0.000296932 -0.000198700 3 6 0.000169042 0.000116513 -0.000286872 4 6 -0.000002614 -0.000063163 0.000295390 5 1 0.000019808 -0.000008541 -0.000016095 6 1 0.000032491 -0.000011792 -0.000013758 7 1 0.000004591 0.000022480 -0.000022842 8 1 0.000020521 -0.000002457 -0.000011724 9 8 -0.000387207 -0.000191920 -0.000062489 10 8 -0.000146835 -0.000006602 0.000136700 11 16 0.000335344 0.000024565 0.000125340 12 6 -0.000036495 0.000007450 0.000049801 13 6 -0.000038931 0.000022396 0.000010799 14 6 -0.000010731 0.000003202 0.000007415 15 1 -0.000002690 -0.000000137 -0.000000712 16 1 0.000000290 0.000000771 0.000001198 17 6 0.000010305 0.000008205 -0.000002198 18 1 -0.000000173 0.000002414 -0.000001137 19 1 -0.000002277 -0.000001159 0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387207 RMS 0.000116080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495771 RMS 0.000111043 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04735 0.00177 0.00633 0.01012 0.01140 Eigenvalues --- 0.01691 0.01767 0.01921 0.02010 0.02078 Eigenvalues --- 0.02420 0.02869 0.03827 0.04424 0.04532 Eigenvalues --- 0.05061 0.06647 0.07852 0.08224 0.08540 Eigenvalues --- 0.08596 0.10200 0.10457 0.10688 0.10807 Eigenvalues --- 0.10917 0.13680 0.14481 0.14902 0.15654 Eigenvalues --- 0.17931 0.19676 0.26038 0.26384 0.26849 Eigenvalues --- 0.26899 0.27284 0.27933 0.27999 0.28062 Eigenvalues --- 0.31760 0.37041 0.37441 0.39387 0.45957 Eigenvalues --- 0.50326 0.58081 0.61405 0.73014 0.75597 Eigenvalues --- 0.77311 Eigenvectors required to have negative eigenvalues: R8 D2 D9 D4 R11 1 0.78019 -0.20122 0.19598 -0.17741 -0.16271 D17 D22 D18 R2 D10 1 0.15616 -0.14737 0.13213 0.12991 0.12947 RFO step: Lambda0=3.339125741D-06 Lambda=-5.36166256D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00235272 RMS(Int)= 0.00000563 Iteration 2 RMS(Cart)= 0.00000810 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62182 0.00028 0.00000 -0.00040 -0.00040 2.62142 R2 2.66391 -0.00003 0.00000 0.00074 0.00074 2.66466 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06062 0.00000 0.00000 0.00003 0.00003 2.06065 R5 2.79581 -0.00006 0.00000 -0.00021 -0.00021 2.79560 R6 2.63260 0.00019 0.00000 -0.00057 -0.00057 2.63203 R7 2.06310 0.00001 0.00000 -0.00004 -0.00004 2.06306 R8 3.61876 -0.00029 0.00000 0.00667 0.00667 3.62543 R9 2.81152 0.00006 0.00000 -0.00019 -0.00019 2.81132 R10 2.04922 0.00001 0.00000 0.00007 0.00007 2.04929 R11 2.78109 0.00027 0.00000 -0.00044 -0.00044 2.78066 R12 2.69537 -0.00006 0.00000 -0.00006 -0.00006 2.69531 R13 2.81005 -0.00007 0.00000 -0.00012 -0.00012 2.80993 R14 2.53213 0.00000 0.00000 0.00008 0.00008 2.53221 R15 2.53483 0.00001 0.00000 0.00002 0.00002 2.53485 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.04386 0.00000 0.00000 -0.00001 -0.00001 2.04385 R19 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 A1 2.08927 0.00003 0.00000 0.00012 0.00012 2.08938 A2 2.10291 0.00000 0.00000 0.00022 0.00022 2.10313 A3 2.08389 -0.00002 0.00000 -0.00040 -0.00040 2.08350 A4 2.10180 -0.00002 0.00000 0.00024 0.00024 2.10205 A5 2.08782 0.00002 0.00000 0.00039 0.00038 2.08820 A6 2.02884 -0.00001 0.00000 0.00013 0.00013 2.02897 A7 2.11089 0.00009 0.00000 0.00048 0.00048 2.11137 A8 1.67404 -0.00022 0.00000 -0.00150 -0.00149 1.67255 A9 2.08605 0.00003 0.00000 0.00073 0.00073 2.08678 A10 1.66933 0.00012 0.00000 -0.00066 -0.00066 1.66866 A11 2.04594 -0.00011 0.00000 -0.00033 -0.00033 2.04562 A12 1.63322 0.00006 0.00000 -0.00078 -0.00078 1.63244 A13 2.05858 -0.00012 0.00000 0.00018 0.00018 2.05876 A14 2.10218 0.00005 0.00000 -0.00044 -0.00044 2.10174 A15 2.11112 0.00006 0.00000 0.00004 0.00004 2.11116 A16 2.09614 -0.00050 0.00000 -0.00030 -0.00030 2.09583 A17 2.28097 0.00008 0.00000 0.00016 0.00016 2.28114 A18 2.00975 0.00007 0.00000 0.00040 0.00039 2.01015 A19 2.10683 -0.00003 0.00000 -0.00014 -0.00014 2.10669 A20 2.16652 -0.00004 0.00000 -0.00024 -0.00024 2.16628 A21 2.01139 -0.00006 0.00000 0.00012 0.00012 2.01151 A22 2.11901 0.00003 0.00000 -0.00017 -0.00017 2.11884 A23 2.15268 0.00002 0.00000 0.00005 0.00005 2.15273 A24 2.15195 0.00000 0.00000 -0.00002 -0.00002 2.15194 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 1.97236 0.00000 0.00000 0.00002 0.00002 1.97238 A27 2.15399 0.00000 0.00000 0.00002 0.00002 2.15401 A28 2.15563 0.00000 0.00000 -0.00002 -0.00002 2.15561 A29 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 D1 -3.04156 0.00001 0.00000 0.00036 0.00036 -3.04120 D2 0.49282 0.00003 0.00000 -0.00187 -0.00187 0.49095 D3 -0.02863 -0.00001 0.00000 -0.00020 -0.00020 -0.02883 D4 -2.77743 0.00001 0.00000 -0.00243 -0.00243 -2.77986 D5 0.02148 0.00004 0.00000 0.00048 0.00048 0.02196 D6 3.00365 -0.00002 0.00000 -0.00103 -0.00103 3.00261 D7 -2.99286 0.00006 0.00000 0.00098 0.00098 -2.99187 D8 -0.01069 -0.00001 0.00000 -0.00053 -0.00053 -0.01122 D9 -0.47582 -0.00007 0.00000 0.00035 0.00035 -0.47547 D10 2.65058 -0.00002 0.00000 0.00046 0.00046 2.65105 D11 3.04262 -0.00005 0.00000 -0.00181 -0.00181 3.04082 D12 -0.11416 0.00000 0.00000 -0.00170 -0.00170 -0.11585 D13 2.91810 -0.00005 0.00000 -0.00094 -0.00094 2.91716 D14 -0.06321 0.00001 0.00000 0.00062 0.00062 -0.06259 D15 1.16893 -0.00008 0.00000 0.00068 0.00068 1.16960 D16 -1.81238 -0.00001 0.00000 0.00224 0.00224 -1.81014 D17 -0.53300 -0.00003 0.00000 0.00233 0.00233 -0.53067 D18 2.76888 0.00004 0.00000 0.00389 0.00389 2.77277 D19 -1.12208 0.00022 0.00000 0.00116 0.00116 -1.12092 D20 3.03202 0.00015 0.00000 0.00106 0.00106 3.03308 D21 0.97559 0.00023 0.00000 0.00158 0.00158 0.97717 D22 0.51468 0.00002 0.00000 -0.00363 -0.00363 0.51105 D23 -2.61434 -0.00002 0.00000 -0.00459 -0.00459 -2.61893 D24 -2.92509 0.00007 0.00000 -0.00035 -0.00035 -2.92543 D25 0.22908 0.00003 0.00000 -0.00131 -0.00131 0.22777 D26 -1.21080 0.00023 0.00000 -0.00155 -0.00155 -1.21235 D27 1.94336 0.00019 0.00000 -0.00251 -0.00251 1.94085 D28 -1.85060 0.00039 0.00000 0.00784 0.00784 -1.84277 D29 -0.01520 0.00007 0.00000 0.00223 0.00223 -0.01297 D30 -3.14128 0.00001 0.00000 0.00212 0.00212 -3.13916 D31 3.11333 0.00011 0.00000 0.00323 0.00323 3.11657 D32 -0.01274 0.00006 0.00000 0.00312 0.00312 -0.00962 D33 3.12179 0.00002 0.00000 0.00075 0.00075 3.12254 D34 -0.02191 0.00002 0.00000 0.00082 0.00082 -0.02109 D35 -0.00605 -0.00002 0.00000 -0.00031 -0.00031 -0.00636 D36 3.13343 -0.00002 0.00000 -0.00023 -0.00023 3.13319 D37 0.01926 -0.00003 0.00000 0.00020 0.00020 0.01945 D38 -3.13261 -0.00003 0.00000 0.00021 0.00021 -3.13239 D39 -3.13878 0.00003 0.00000 0.00032 0.00032 -3.13846 D40 -0.00746 0.00003 0.00000 0.00033 0.00033 -0.00712 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.008040 0.001800 NO RMS Displacement 0.002354 0.001200 NO Predicted change in Energy=-1.011128D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299994 0.915274 -0.003622 2 6 0 -1.141091 2.288850 -0.114755 3 6 0 -2.417267 0.918612 -2.129996 4 6 0 -1.964505 0.203778 -1.023676 5 1 0 -0.813269 0.365251 0.802353 6 1 0 -1.983477 -0.880454 -1.014116 7 1 0 -2.747240 0.404222 -3.034642 8 1 0 -0.549306 2.837630 0.618531 9 8 0 -0.675783 1.370608 -2.795989 10 8 0 0.584347 3.599722 -2.179731 11 16 0 0.215627 2.233117 -2.004367 12 6 0 -2.825439 2.340074 -1.968578 13 6 0 -2.126533 3.079580 -0.884288 14 6 0 -2.369190 4.366636 -0.594591 15 1 0 -1.859093 4.903854 0.191332 16 1 0 -3.085286 4.975359 -1.125820 17 6 0 -3.769543 2.874394 -2.755180 18 1 0 -4.111640 3.896454 -2.664980 19 1 0 -4.265964 2.329762 -3.545551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387196 0.000000 3 C 2.402036 2.750886 0.000000 4 C 1.410075 2.419023 1.392812 0.000000 5 H 1.090423 2.156105 3.387874 2.164671 0.000000 6 H 2.170918 3.400434 2.161018 1.084440 2.494139 7 H 3.397467 3.828482 1.091725 2.167219 4.297010 8 H 2.155472 1.090449 3.837488 3.411277 2.493215 9 O 2.897289 2.872054 1.918493 2.482618 3.738678 10 O 3.936046 2.993267 4.024986 4.400630 4.616055 11 S 2.834925 2.326892 2.945478 3.135753 3.524944 12 C 2.866721 2.505256 1.487687 2.489540 3.953076 13 C 2.478499 1.479368 2.511195 2.883734 3.454996 14 C 3.661192 2.460826 3.774738 4.204435 4.514801 15 H 4.032291 2.729004 4.645673 4.855726 4.697447 16 H 4.575029 3.466911 4.232235 4.902507 5.489354 17 C 4.184244 3.771401 2.458575 3.659025 5.262262 18 H 4.886267 4.232279 3.467657 4.576016 5.947355 19 H 4.831461 4.640782 2.722649 4.021987 5.889369 6 7 8 9 10 6 H 0.000000 7 H 2.513216 0.000000 8 H 4.306568 4.908978 0.000000 9 O 3.154745 2.298215 3.718481 0.000000 10 O 5.293804 4.694844 3.113877 2.633752 0.000000 11 S 3.938398 3.631102 2.798242 1.471461 1.426295 12 C 3.462903 2.211364 3.481591 2.499099 3.641145 13 C 3.964743 3.488100 2.191951 2.946161 3.049195 14 C 5.277948 4.668779 2.668615 4.085336 3.438634 15 H 5.909890 5.607353 2.483410 4.775787 3.645971 16 H 5.959615 4.965196 3.747512 4.646440 4.058240 17 C 4.507796 2.687927 4.664034 3.440115 4.451247 18 H 5.483911 3.767482 4.959110 4.266401 4.730307 19 H 4.682242 2.505045 5.604557 3.790939 5.196516 11 12 13 14 15 11 S 0.000000 12 C 3.043157 0.000000 13 C 2.730712 1.486951 0.000000 14 C 3.636021 2.490574 1.341387 0.000000 15 H 4.032170 3.488840 2.134586 1.080036 0.000000 16 H 4.380384 2.778937 2.138112 1.079602 1.800986 17 C 4.105671 1.339990 2.498364 2.975890 4.055917 18 H 4.682770 2.135792 2.789049 2.746582 3.774565 19 H 4.740173 2.135898 3.495957 4.056448 5.136465 16 17 18 19 16 H 0.000000 17 C 2.745374 0.000000 18 H 2.141600 1.081560 0.000000 19 H 3.774690 1.080622 1.803814 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219135 -1.282308 1.585652 2 6 0 0.270173 0.097960 1.456936 3 6 0 -0.903081 -1.392692 -0.535250 4 6 0 -0.391827 -2.056142 0.577576 5 1 0 0.750273 -1.782597 2.395976 6 1 0 -0.326277 -3.138355 0.600513 7 1 0 -1.195433 -1.942548 -1.431940 8 1 0 0.820212 0.700314 2.180611 9 8 0 0.795375 -0.814972 -1.215032 10 8 0 1.880432 1.513022 -0.632158 11 16 0 1.619918 0.124185 -0.438302 12 6 0 -1.420085 -0.005384 -0.389320 13 6 0 -0.776768 0.799858 0.682480 14 6 0 -1.117808 2.067674 0.957535 15 1 0 -0.648109 2.652809 1.734373 16 1 0 -1.881145 2.612091 0.422308 17 6 0 -2.405913 0.443905 -1.177899 18 1 0 -2.826212 1.437299 -1.098600 19 1 0 -2.861417 -0.147613 -1.959158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953091 1.1018697 0.9365007 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5571377946 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:\y3com\ME EXT\mw4015exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000872 -0.000184 -0.002637 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953552148002E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0003 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 0.000016250 0.000064177 0.000030152 2 6 -0.000049543 -0.000086238 0.000069106 3 6 -0.000048967 -0.000054640 0.000079818 4 6 -0.000081094 0.000027100 -0.000062447 5 1 0.000010346 -0.000002637 -0.000005536 6 1 -0.000000227 0.000000363 0.000004485 7 1 0.000019542 -0.000000051 0.000004653 8 1 0.000014406 0.000003400 -0.000019879 9 8 0.000103532 0.000077393 -0.000023978 10 8 0.000041818 0.000008240 -0.000035315 11 16 -0.000078669 -0.000013609 -0.000009841 12 6 0.000042764 -0.000026765 -0.000020700 13 6 0.000040307 0.000012086 -0.000036611 14 6 -0.000017187 -0.000005101 0.000017252 15 1 0.000002464 0.000000579 -0.000001887 16 1 -0.000001340 -0.000000731 0.000001328 17 6 -0.000014111 -0.000003811 0.000009116 18 1 -0.000002115 -0.000000693 0.000002368 19 1 0.000001824 0.000000938 -0.000002082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103532 RMS 0.000036982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107421 RMS 0.000029066 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05498 0.00104 0.00914 0.01047 0.01271 Eigenvalues --- 0.01691 0.01820 0.01929 0.02017 0.02106 Eigenvalues --- 0.02428 0.02871 0.03995 0.04423 0.04549 Eigenvalues --- 0.05118 0.06662 0.07851 0.08218 0.08540 Eigenvalues --- 0.08596 0.10206 0.10459 0.10688 0.10807 Eigenvalues --- 0.10918 0.13683 0.14514 0.14902 0.15657 Eigenvalues --- 0.17935 0.19781 0.26039 0.26385 0.26849 Eigenvalues --- 0.26899 0.27284 0.27933 0.28001 0.28063 Eigenvalues --- 0.31831 0.37061 0.37438 0.39401 0.45957 Eigenvalues --- 0.50324 0.58084 0.61442 0.72977 0.75596 Eigenvalues --- 0.77304 Eigenvectors required to have negative eigenvalues: R8 D2 D4 D9 D22 1 -0.77622 0.19762 0.18323 -0.17935 0.17190 D17 D18 R11 D23 R2 1 -0.16789 -0.16429 0.16376 0.14052 -0.13154 RFO step: Lambda0=2.879678947D-07 Lambda=-5.66284293D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00147158 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62142 -0.00007 0.00000 0.00014 0.00014 2.62156 R2 2.66466 0.00002 0.00000 -0.00021 -0.00021 2.66445 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06065 0.00000 0.00000 -0.00002 -0.00002 2.06063 R5 2.79560 0.00001 0.00000 0.00009 0.00009 2.79569 R6 2.63203 -0.00005 0.00000 0.00018 0.00018 2.63221 R7 2.06306 -0.00001 0.00000 -0.00001 -0.00001 2.06306 R8 3.62543 0.00010 0.00000 -0.00166 -0.00166 3.62377 R9 2.81132 -0.00004 0.00000 0.00002 0.00002 2.81135 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.78066 -0.00005 0.00000 0.00018 0.00018 2.78083 R12 2.69531 0.00002 0.00000 0.00006 0.00006 2.69537 R13 2.80993 0.00001 0.00000 0.00007 0.00007 2.81000 R14 2.53221 0.00000 0.00000 -0.00002 -0.00002 2.53220 R15 2.53485 0.00000 0.00000 -0.00003 -0.00003 2.53483 R16 2.04097 0.00000 0.00000 -0.00001 -0.00001 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.04385 0.00000 0.00000 0.00001 0.00001 2.04386 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A1 2.08938 -0.00001 0.00000 -0.00016 -0.00016 2.08923 A2 2.10313 0.00001 0.00000 0.00001 0.00001 2.10314 A3 2.08350 0.00001 0.00000 0.00013 0.00013 2.08362 A4 2.10205 0.00001 0.00000 0.00010 0.00010 2.10214 A5 2.08820 -0.00001 0.00000 -0.00040 -0.00041 2.08780 A6 2.02897 0.00000 0.00000 0.00005 0.00005 2.02901 A7 2.11137 -0.00002 0.00000 -0.00016 -0.00016 2.11121 A8 1.67255 0.00008 0.00000 0.00112 0.00112 1.67366 A9 2.08678 -0.00001 0.00000 -0.00024 -0.00024 2.08654 A10 1.66866 -0.00003 0.00000 -0.00005 -0.00005 1.66861 A11 2.04562 0.00003 0.00000 0.00019 0.00019 2.04581 A12 1.63244 -0.00004 0.00000 -0.00040 -0.00040 1.63205 A13 2.05876 0.00003 0.00000 -0.00004 -0.00004 2.05873 A14 2.10174 -0.00002 0.00000 0.00005 0.00005 2.10179 A15 2.11116 -0.00001 0.00000 -0.00003 -0.00003 2.11113 A16 2.09583 0.00011 0.00000 -0.00013 -0.00013 2.09571 A17 2.28114 -0.00001 0.00000 -0.00017 -0.00017 2.28097 A18 2.01015 -0.00001 0.00000 -0.00015 -0.00015 2.01000 A19 2.10669 0.00000 0.00000 0.00011 0.00011 2.10680 A20 2.16628 0.00000 0.00000 0.00004 0.00004 2.16632 A21 2.01151 0.00001 0.00000 -0.00007 -0.00008 2.01143 A22 2.11884 -0.00001 0.00000 0.00001 0.00001 2.11885 A23 2.15273 0.00000 0.00000 0.00005 0.00005 2.15278 A24 2.15194 0.00000 0.00000 0.00000 0.00000 2.15193 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A27 2.15401 0.00000 0.00000 -0.00001 -0.00001 2.15400 A28 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A29 1.97357 0.00000 0.00000 0.00001 0.00001 1.97358 D1 -3.04120 0.00001 0.00000 0.00028 0.00028 -3.04093 D2 0.49095 0.00000 0.00000 0.00103 0.00103 0.49199 D3 -0.02883 0.00000 0.00000 0.00008 0.00008 -0.02875 D4 -2.77986 -0.00001 0.00000 0.00084 0.00084 -2.77902 D5 0.02196 0.00000 0.00000 0.00071 0.00071 0.02267 D6 3.00261 0.00000 0.00000 0.00057 0.00057 3.00319 D7 -2.99187 0.00001 0.00000 0.00091 0.00091 -2.99096 D8 -0.01122 0.00000 0.00000 0.00078 0.00078 -0.01044 D9 -0.47547 0.00001 0.00000 -0.00217 -0.00217 -0.47764 D10 2.65105 -0.00001 0.00000 -0.00297 -0.00297 2.64808 D11 3.04082 -0.00001 0.00000 -0.00147 -0.00147 3.03935 D12 -0.11585 -0.00003 0.00000 -0.00226 -0.00226 -0.11812 D13 2.91716 0.00000 0.00000 -0.00058 -0.00058 2.91658 D14 -0.06259 0.00000 0.00000 -0.00045 -0.00045 -0.06304 D15 1.16960 -0.00001 0.00000 -0.00118 -0.00118 1.16842 D16 -1.81014 0.00000 0.00000 -0.00105 -0.00105 -1.81120 D17 -0.53067 -0.00001 0.00000 -0.00133 -0.00133 -0.53200 D18 2.77277 0.00000 0.00000 -0.00120 -0.00120 2.77157 D19 -1.12092 -0.00004 0.00000 0.00036 0.00036 -1.12057 D20 3.03308 -0.00003 0.00000 0.00033 0.00033 3.03341 D21 0.97717 -0.00005 0.00000 0.00020 0.00020 0.97737 D22 0.51105 0.00001 0.00000 0.00009 0.00009 0.51115 D23 -2.61893 0.00002 0.00000 0.00039 0.00039 -2.61855 D24 -2.92543 -0.00001 0.00000 -0.00069 -0.00069 -2.92612 D25 0.22777 0.00001 0.00000 -0.00039 -0.00040 0.22737 D26 -1.21235 -0.00006 0.00000 -0.00093 -0.00093 -1.21328 D27 1.94085 -0.00005 0.00000 -0.00064 -0.00064 1.94021 D28 -1.84277 -0.00010 0.00000 -0.00252 -0.00252 -1.84528 D29 -0.01297 -0.00002 0.00000 0.00153 0.00153 -0.01144 D30 -3.13916 0.00000 0.00000 0.00234 0.00234 -3.13682 D31 3.11657 -0.00003 0.00000 0.00123 0.00123 3.11779 D32 -0.00962 -0.00001 0.00000 0.00204 0.00204 -0.00758 D33 3.12254 -0.00001 0.00000 -0.00010 -0.00010 3.12244 D34 -0.02109 -0.00001 0.00000 -0.00019 -0.00019 -0.02128 D35 -0.00636 0.00000 0.00000 0.00023 0.00023 -0.00614 D36 3.13319 0.00000 0.00000 0.00013 0.00013 3.13332 D37 0.01945 0.00001 0.00000 0.00054 0.00054 0.01999 D38 -3.13239 0.00001 0.00000 0.00049 0.00049 -3.13190 D39 -3.13846 -0.00001 0.00000 -0.00033 -0.00033 -3.13879 D40 -0.00712 -0.00001 0.00000 -0.00037 -0.00037 -0.00749 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.004422 0.001800 NO RMS Displacement 0.001472 0.001200 NO Predicted change in Energy=-1.391580D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299910 0.915545 -0.003455 2 6 0 -1.140087 2.289009 -0.115549 3 6 0 -2.416930 0.918628 -2.129918 4 6 0 -1.965175 0.204076 -1.022885 5 1 0 -0.813193 0.365686 0.802635 6 1 0 -1.985451 -0.880124 -1.012508 7 1 0 -2.746931 0.403781 -3.034290 8 1 0 -0.547528 2.837917 0.617003 9 8 0 -0.676506 1.370560 -2.796202 10 8 0 0.585363 3.599291 -2.182071 11 16 0 0.214960 2.233357 -2.004783 12 6 0 -2.824821 2.340244 -1.969031 13 6 0 -2.126260 3.079604 -0.884370 14 6 0 -2.370423 4.366025 -0.593184 15 1 0 -1.860769 4.902999 0.193189 16 1 0 -3.087392 4.974460 -1.123561 17 6 0 -3.768504 2.874696 -2.756034 18 1 0 -4.110367 3.896859 -2.666082 19 1 0 -4.264719 2.330110 -3.546569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387268 0.000000 3 C 2.401996 2.750628 0.000000 4 C 1.409965 2.418879 1.392906 0.000000 5 H 1.090422 2.156176 3.387858 2.164649 0.000000 6 H 2.170848 3.400379 2.161084 1.084439 2.494189 7 H 3.397312 3.828196 1.091722 2.167204 4.296835 8 H 2.155588 1.090439 3.837174 3.411168 2.493383 9 O 2.897431 2.871298 1.917616 2.483145 3.738995 10 O 3.937399 2.994082 4.025225 4.401868 4.617426 11 S 2.834920 2.325608 2.944658 3.136095 3.525179 12 C 2.866812 2.505265 1.487700 2.489457 3.953184 13 C 2.478310 1.479413 2.511114 2.883365 3.454777 14 C 3.660546 2.460865 3.774687 4.203652 4.513977 15 H 4.031504 2.729037 4.645573 4.854854 4.696386 16 H 4.574333 3.466948 4.232262 4.901639 5.488443 17 C 4.184367 3.771441 2.458654 3.658963 5.262426 18 H 4.886358 4.232371 3.467718 4.575871 5.947482 19 H 4.831640 4.640788 2.722776 4.022052 5.889615 6 7 8 9 10 6 H 0.000000 7 H 2.513138 0.000000 8 H 4.306594 4.908597 0.000000 9 O 3.156023 2.297391 3.717490 0.000000 10 O 5.295481 4.694863 3.114153 2.633763 0.000000 11 S 3.939566 3.630431 2.796541 1.471554 1.426326 12 C 3.462693 2.211500 3.481568 2.497950 3.641420 13 C 3.964302 3.488182 2.192015 2.945796 3.050738 14 C 5.276942 4.669062 2.668823 4.086007 3.442254 15 H 5.908787 5.607572 2.483704 4.776721 3.650353 16 H 5.958419 4.965673 3.747704 4.647385 4.062100 17 C 4.507531 2.688208 4.664056 3.438675 4.450913 18 H 5.483534 3.767775 4.959217 4.265034 4.729978 19 H 4.682107 2.505366 5.604525 3.789335 5.195764 11 12 13 14 15 11 S 0.000000 12 C 3.041870 0.000000 13 C 2.729976 1.486987 0.000000 14 C 3.636632 2.490627 1.341374 0.000000 15 H 4.033203 3.488883 2.134570 1.080033 0.000000 16 H 4.381293 2.779003 2.138098 1.079600 1.800984 17 C 4.104105 1.339981 2.498415 2.976006 4.056030 18 H 4.681134 2.135781 2.789101 2.746712 3.774711 19 H 4.738564 2.135892 3.496004 4.056573 5.136587 16 17 18 19 16 H 0.000000 17 C 2.745522 0.000000 18 H 2.141745 1.081563 0.000000 19 H 3.774871 1.080624 1.803824 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217814 -1.282917 1.585577 2 6 0 0.270176 0.097354 1.456634 3 6 0 -0.902674 -1.392208 -0.536249 4 6 0 -0.393372 -2.056125 0.577310 5 1 0 0.748252 -1.783572 2.396132 6 1 0 -0.329382 -3.138424 0.600566 7 1 0 -1.194516 -1.941998 -1.433143 8 1 0 0.820604 0.699395 2.180258 9 8 0 0.795333 -0.814677 -1.214839 10 8 0 1.882266 1.512503 -0.632157 11 16 0 1.619578 0.124188 -0.437264 12 6 0 -1.419201 -0.004688 -0.390512 13 6 0 -0.776783 0.799698 0.682518 14 6 0 -1.119175 2.066719 0.959481 15 1 0 -0.650308 2.651081 1.737398 16 1 0 -1.882860 2.611235 0.424855 17 6 0 -2.403967 0.445382 -1.179956 18 1 0 -2.823874 1.438949 -1.100698 19 1 0 -2.858859 -0.145576 -1.961998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2952136 1.1017444 0.9367281 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5595554038 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:\y3com\ME EXT\mw4015exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000204 0.000274 0.000135 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953543476231E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0003 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 -0.000006818 -0.000043602 -0.000008667 2 6 0.000026097 0.000043277 -0.000019581 3 6 0.000012660 0.000021128 -0.000036185 4 6 0.000019495 -0.000009292 0.000021832 5 1 -0.000002762 -0.000000751 0.000001154 6 1 0.000001908 -0.000001178 -0.000000685 7 1 0.000002651 0.000006228 -0.000003788 8 1 -0.000004639 0.000001545 0.000008811 9 8 -0.000058423 -0.000044379 -0.000000984 10 8 -0.000012714 0.000002007 0.000012507 11 16 0.000043455 0.000011843 0.000019280 12 6 -0.000004091 -0.000003294 0.000012746 13 6 -0.000016801 0.000017911 -0.000005972 14 6 0.000003207 -0.000000894 -0.000005172 15 1 -0.000000490 0.000000005 0.000000439 16 1 0.000000364 0.000000352 -0.000000477 17 6 -0.000003132 -0.000001081 0.000005157 18 1 0.000000122 0.000000369 -0.000000272 19 1 -0.000000088 -0.000000193 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058423 RMS 0.000017274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050907 RMS 0.000013475 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05322 0.00193 0.00959 0.01053 0.01266 Eigenvalues --- 0.01692 0.01827 0.01930 0.02012 0.02099 Eigenvalues --- 0.02454 0.02870 0.04002 0.04421 0.04547 Eigenvalues --- 0.05263 0.06647 0.07848 0.08242 0.08540 Eigenvalues --- 0.08596 0.10208 0.10458 0.10688 0.10808 Eigenvalues --- 0.10918 0.13684 0.14560 0.14901 0.15675 Eigenvalues --- 0.17935 0.20166 0.26041 0.26384 0.26849 Eigenvalues --- 0.26899 0.27283 0.27933 0.28006 0.28067 Eigenvalues --- 0.31829 0.37088 0.37432 0.39429 0.45942 Eigenvalues --- 0.50323 0.58097 0.61561 0.72977 0.75596 Eigenvalues --- 0.77306 Eigenvectors required to have negative eigenvalues: R8 D9 D2 D4 D10 1 -0.77580 -0.21617 0.20594 0.18535 -0.17168 D17 R11 D18 D22 R2 1 -0.16920 0.16606 -0.15907 0.14438 -0.13171 RFO step: Lambda0=5.754312889D-08 Lambda=-1.24016265D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122312 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62156 0.00005 0.00000 -0.00004 -0.00004 2.62152 R2 2.66445 0.00000 0.00000 0.00007 0.00007 2.66452 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R5 2.79569 0.00001 0.00000 -0.00001 -0.00001 2.79568 R6 2.63221 0.00002 0.00000 -0.00006 -0.00006 2.63215 R7 2.06306 0.00000 0.00000 -0.00001 -0.00001 2.06304 R8 3.62377 -0.00004 0.00000 0.00035 0.00035 3.62412 R9 2.81135 0.00001 0.00000 -0.00001 -0.00001 2.81133 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.78083 0.00004 0.00000 -0.00005 -0.00005 2.78078 R12 2.69537 0.00000 0.00000 -0.00003 -0.00003 2.69534 R13 2.81000 -0.00001 0.00000 -0.00002 -0.00002 2.80998 R14 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R15 2.53483 0.00000 0.00000 0.00001 0.00001 2.53484 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A1 2.08923 0.00001 0.00000 0.00006 0.00006 2.08929 A2 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A3 2.08362 0.00000 0.00000 -0.00005 -0.00005 2.08357 A4 2.10214 0.00000 0.00000 -0.00003 -0.00003 2.10211 A5 2.08780 0.00000 0.00000 0.00019 0.00019 2.08798 A6 2.02901 0.00000 0.00000 -0.00003 -0.00003 2.02899 A7 2.11121 0.00001 0.00000 0.00011 0.00011 2.11131 A8 1.67366 -0.00004 0.00000 -0.00019 -0.00019 1.67348 A9 2.08654 0.00000 0.00000 -0.00007 -0.00007 2.08647 A10 1.66861 0.00001 0.00000 -0.00018 -0.00018 1.66843 A11 2.04581 -0.00001 0.00000 -0.00001 -0.00001 2.04580 A12 1.63205 0.00002 0.00000 0.00029 0.00029 1.63233 A13 2.05873 -0.00001 0.00000 -0.00001 -0.00001 2.05872 A14 2.10179 0.00001 0.00000 -0.00001 -0.00001 2.10178 A15 2.11113 0.00001 0.00000 0.00003 0.00003 2.11116 A16 2.09571 -0.00004 0.00000 0.00012 0.00012 2.09583 A17 2.28097 0.00001 0.00000 0.00011 0.00011 2.28108 A18 2.01000 0.00002 0.00000 0.00006 0.00006 2.01005 A19 2.10680 -0.00001 0.00000 -0.00005 -0.00005 2.10676 A20 2.16632 -0.00001 0.00000 -0.00001 -0.00001 2.16631 A21 2.01143 -0.00001 0.00000 0.00000 0.00000 2.01143 A22 2.11885 0.00001 0.00000 0.00002 0.00002 2.11887 A23 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A24 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A27 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A28 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A29 1.97358 0.00000 0.00000 -0.00001 -0.00001 1.97357 D1 -3.04093 0.00000 0.00000 -0.00001 -0.00001 -3.04093 D2 0.49199 0.00000 0.00000 -0.00037 -0.00037 0.49161 D3 -0.02875 0.00000 0.00000 0.00003 0.00003 -0.02872 D4 -2.77902 0.00000 0.00000 -0.00034 -0.00034 -2.77936 D5 0.02267 0.00000 0.00000 -0.00038 -0.00038 0.02229 D6 3.00319 0.00000 0.00000 -0.00034 -0.00034 3.00284 D7 -2.99096 0.00000 0.00000 -0.00041 -0.00041 -2.99138 D8 -0.01044 0.00000 0.00000 -0.00038 -0.00038 -0.01082 D9 -0.47764 0.00000 0.00000 0.00139 0.00139 -0.47625 D10 2.64808 0.00000 0.00000 0.00163 0.00163 2.64971 D11 3.03935 0.00000 0.00000 0.00104 0.00104 3.04039 D12 -0.11812 0.00001 0.00000 0.00129 0.00129 -0.11683 D13 2.91658 0.00000 0.00000 0.00006 0.00006 2.91664 D14 -0.06304 0.00000 0.00000 0.00003 0.00003 -0.06301 D15 1.16842 0.00001 0.00000 0.00037 0.00037 1.16879 D16 -1.81120 0.00001 0.00000 0.00034 0.00034 -1.81085 D17 -0.53200 0.00000 0.00000 0.00016 0.00016 -0.53184 D18 2.77157 0.00000 0.00000 0.00013 0.00013 2.77170 D19 -1.12057 0.00002 0.00000 0.00033 0.00033 -1.12024 D20 3.03341 0.00001 0.00000 0.00028 0.00028 3.03370 D21 0.97737 0.00002 0.00000 0.00028 0.00028 0.97764 D22 0.51115 0.00000 0.00000 0.00087 0.00087 0.51202 D23 -2.61855 0.00000 0.00000 0.00107 0.00107 -2.61747 D24 -2.92612 0.00001 0.00000 0.00099 0.00099 -2.92513 D25 0.22737 0.00001 0.00000 0.00119 0.00119 0.22856 D26 -1.21328 0.00003 0.00000 0.00094 0.00094 -1.21235 D27 1.94021 0.00003 0.00000 0.00114 0.00114 1.94134 D28 -1.84528 0.00004 0.00000 0.00011 0.00011 -1.84517 D29 -0.01144 0.00001 0.00000 -0.00156 -0.00156 -0.01300 D30 -3.13682 0.00000 0.00000 -0.00180 -0.00180 -3.13862 D31 3.11779 0.00001 0.00000 -0.00176 -0.00176 3.11603 D32 -0.00758 0.00000 0.00000 -0.00201 -0.00201 -0.00959 D33 3.12244 0.00000 0.00000 -0.00023 -0.00023 3.12221 D34 -0.02128 0.00000 0.00000 -0.00020 -0.00020 -0.02148 D35 -0.00614 0.00000 0.00000 -0.00002 -0.00002 -0.00615 D36 3.13332 0.00000 0.00000 0.00002 0.00002 3.13334 D37 0.01999 0.00000 0.00000 -0.00020 -0.00020 0.01979 D38 -3.13190 0.00000 0.00000 -0.00023 -0.00023 -3.13212 D39 -3.13879 0.00000 0.00000 0.00007 0.00007 -3.13872 D40 -0.00749 0.00000 0.00000 0.00004 0.00004 -0.00745 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003396 0.001800 NO RMS Displacement 0.001223 0.001200 NO Predicted change in Energy=-3.323667D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300297 0.915362 -0.003545 2 6 0 -1.140700 2.288874 -0.115151 3 6 0 -2.416681 0.918746 -2.130338 4 6 0 -1.964912 0.203964 -1.023498 5 1 0 -0.813891 0.365379 0.802649 6 1 0 -1.984660 -0.880248 -1.013549 7 1 0 -2.746226 0.404225 -3.035054 8 1 0 -0.548617 2.837655 0.617885 9 8 0 -0.675959 1.371107 -2.796077 10 8 0 0.585978 3.599407 -2.180399 11 16 0 0.215473 2.233386 -2.004109 12 6 0 -2.825114 2.340139 -1.968907 13 6 0 -2.126245 3.079662 -0.884571 14 6 0 -2.369440 4.366489 -0.594351 15 1 0 -1.859524 4.903615 0.191753 16 1 0 -3.085788 4.975130 -1.125332 17 6 0 -3.769707 2.874203 -2.755081 18 1 0 -4.112164 3.896118 -2.664603 19 1 0 -4.266167 2.329511 -3.545387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387249 0.000000 3 C 2.401993 2.750700 0.000000 4 C 1.410001 2.418939 1.392876 0.000000 5 H 1.090423 2.156153 3.387855 2.164652 0.000000 6 H 2.170870 3.400400 2.161074 1.084438 2.494166 7 H 3.397355 3.828244 1.091716 2.167237 4.296906 8 H 2.155553 1.090443 3.837265 3.411210 2.493323 9 O 2.897540 2.871523 1.917799 2.483074 3.739164 10 O 3.937108 2.994021 4.025470 4.401646 4.617049 11 S 2.834960 2.326036 2.944902 3.135957 3.525185 12 C 2.866653 2.505252 1.487694 2.489375 3.953001 13 C 2.478425 1.479409 2.511144 2.883569 3.454898 14 C 3.660928 2.460878 3.774707 4.204096 4.514446 15 H 4.032001 2.729060 4.645611 4.855374 4.697034 16 H 4.574724 3.466959 4.232255 4.902117 5.488937 17 C 4.184016 3.771408 2.458616 3.658667 5.261986 18 H 4.885973 4.232320 3.467686 4.575579 5.946979 19 H 4.831236 4.640766 2.722723 4.021647 5.889095 6 7 8 9 10 6 H 0.000000 7 H 2.513233 0.000000 8 H 4.306577 4.908669 0.000000 9 O 3.155742 2.297385 3.717810 0.000000 10 O 5.295000 4.695020 3.114155 2.633793 0.000000 11 S 3.939100 3.630474 2.797110 1.471526 1.426312 12 C 3.462653 2.211482 3.481587 2.498419 3.642256 13 C 3.964539 3.488111 2.191997 2.945563 3.050485 14 C 5.277503 4.668890 2.668753 4.085069 3.440706 15 H 5.909440 5.607408 2.483597 4.775622 3.648087 16 H 5.959063 4.965431 3.747644 4.646250 4.060498 17 C 4.507242 2.688250 4.664081 3.439804 4.452884 18 H 5.483241 3.767803 4.959227 4.266201 4.732339 19 H 4.681670 2.505471 5.604571 3.790725 5.197994 11 12 13 14 15 11 S 0.000000 12 C 3.042663 0.000000 13 C 2.730053 1.486975 0.000000 14 C 3.635838 2.490610 1.341378 0.000000 15 H 4.032064 3.488871 2.134576 1.080035 0.000000 16 H 4.380380 2.778983 2.138103 1.079601 1.800985 17 C 4.105638 1.339982 2.498397 2.975974 4.056000 18 H 4.682881 2.135782 2.789083 2.746685 3.774679 19 H 4.740240 2.135893 3.495988 4.056534 5.136550 16 17 18 19 16 H 0.000000 17 C 2.745491 0.000000 18 H 2.141744 1.081561 0.000000 19 H 3.774819 1.080623 1.803817 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216879 -1.282834 1.585630 2 6 0 0.270275 0.097376 1.456668 3 6 0 -0.904163 -1.391442 -0.535935 4 6 0 -0.394911 -2.055692 0.577410 5 1 0 0.746941 -1.783863 2.396201 6 1 0 -0.331424 -3.138022 0.600581 7 1 0 -1.196553 -1.940908 -1.432841 8 1 0 0.821180 0.698984 2.180295 9 8 0 0.794325 -0.815323 -1.215036 10 8 0 1.883891 1.510609 -0.632154 11 16 0 1.619868 0.122509 -0.437643 12 6 0 -1.419804 -0.003633 -0.389874 13 6 0 -0.775785 0.800690 0.682226 14 6 0 -1.115890 2.068603 0.957943 15 1 0 -0.645825 2.652953 1.735149 16 1 0 -1.878718 2.613912 0.422900 17 6 0 -2.405408 0.446662 -1.178145 18 1 0 -2.824891 1.440374 -1.098492 19 1 0 -2.861492 -0.144253 -1.959523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955007 1.1016537 0.9364576 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5557698308 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:\y3com\ME EXT\mw4015exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000127 -0.000164 0.000477 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540244035E-02 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -V/T= 1.0003 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 -0.000000530 -0.000008896 0.000000595 2 6 0.000002000 0.000009616 -0.000000687 3 6 -0.000002971 0.000002999 -0.000006697 4 6 -0.000000685 -0.000001534 0.000003014 5 1 0.000001232 -0.000000627 -0.000000829 6 1 0.000001119 -0.000000405 0.000000590 7 1 0.000000868 0.000002089 -0.000001098 8 1 0.000000338 0.000001030 0.000000150 9 8 -0.000009996 -0.000012538 -0.000001448 10 8 -0.000001651 0.000000739 0.000002296 11 16 0.000008477 0.000006865 0.000005389 12 6 0.000003083 -0.000000732 -0.000000033 13 6 0.000002062 0.000002995 -0.000004331 14 6 -0.000002007 -0.000001203 0.000001586 15 1 0.000000200 0.000000108 -0.000000132 16 1 -0.000000171 0.000000000 0.000000088 17 6 -0.000001350 -0.000000526 0.000001625 18 1 -0.000000182 -0.000000011 0.000000118 19 1 0.000000162 0.000000030 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012538 RMS 0.000003588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012728 RMS 0.000002745 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05493 0.00213 0.01031 0.01062 0.01235 Eigenvalues --- 0.01692 0.01839 0.01931 0.02000 0.02096 Eigenvalues --- 0.02450 0.02875 0.04018 0.04419 0.04546 Eigenvalues --- 0.05327 0.06654 0.07847 0.08245 0.08540 Eigenvalues --- 0.08596 0.10208 0.10459 0.10688 0.10809 Eigenvalues --- 0.10918 0.13686 0.14577 0.14902 0.15683 Eigenvalues --- 0.17936 0.20293 0.26041 0.26384 0.26849 Eigenvalues --- 0.26899 0.27282 0.27933 0.28007 0.28069 Eigenvalues --- 0.31805 0.37100 0.37431 0.39433 0.45937 Eigenvalues --- 0.50323 0.58099 0.61591 0.72978 0.75596 Eigenvalues --- 0.77307 Eigenvectors required to have negative eigenvalues: R8 D9 D2 D4 R11 1 0.77689 0.20695 -0.20413 -0.18650 -0.16890 D17 D18 D10 D22 R2 1 0.16766 0.16521 0.16254 -0.15045 0.13266 RFO step: Lambda0=1.462262807D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 0.00001 0.00000 0.00000 0.00000 2.62152 R2 2.66452 0.00000 0.00000 0.00002 0.00002 2.66453 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R5 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R6 2.63215 0.00000 0.00000 -0.00001 -0.00001 2.63214 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 3.62412 -0.00001 0.00000 0.00014 0.00014 3.62426 R9 2.81133 0.00000 0.00000 -0.00001 -0.00001 2.81133 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.78078 0.00001 0.00000 0.00000 0.00000 2.78079 R12 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R13 2.80998 0.00000 0.00000 0.00000 0.00000 2.80997 R14 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R15 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A1 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A2 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A3 2.08357 0.00000 0.00000 -0.00001 -0.00001 2.08356 A4 2.10211 0.00000 0.00000 0.00001 0.00001 2.10212 A5 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A6 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A7 2.11131 0.00000 0.00000 0.00003 0.00003 2.11134 A8 1.67348 -0.00001 0.00000 -0.00009 -0.00009 1.67339 A9 2.08647 0.00000 0.00000 0.00000 0.00000 2.08647 A10 1.66843 0.00000 0.00000 -0.00001 -0.00001 1.66842 A11 2.04580 0.00000 0.00000 -0.00001 -0.00001 2.04579 A12 1.63233 0.00000 0.00000 0.00003 0.00003 1.63236 A13 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A14 2.10178 0.00000 0.00000 -0.00002 -0.00002 2.10176 A15 2.11116 0.00000 0.00000 0.00001 0.00001 2.11117 A16 2.09583 -0.00001 0.00000 -0.00001 -0.00001 2.09582 A17 2.28108 0.00000 0.00000 0.00000 0.00000 2.28108 A18 2.01005 0.00000 0.00000 0.00002 0.00002 2.01007 A19 2.10676 0.00000 0.00000 -0.00001 -0.00001 2.10675 A20 2.16631 0.00000 0.00000 -0.00001 -0.00001 2.16630 A21 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A22 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A23 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A24 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A27 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A28 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A29 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 D1 -3.04093 0.00000 0.00000 -0.00002 -0.00002 -3.04095 D2 0.49161 0.00000 0.00000 -0.00006 -0.00006 0.49156 D3 -0.02872 0.00000 0.00000 -0.00003 -0.00003 -0.02876 D4 -2.77936 0.00000 0.00000 -0.00007 -0.00007 -2.77944 D5 0.02229 0.00000 0.00000 0.00004 0.00004 0.02233 D6 3.00284 0.00000 0.00000 0.00001 0.00001 3.00285 D7 -2.99138 0.00000 0.00000 0.00005 0.00005 -2.99132 D8 -0.01082 0.00000 0.00000 0.00002 0.00002 -0.01080 D9 -0.47625 0.00000 0.00000 0.00001 0.00001 -0.47624 D10 2.64971 0.00000 0.00000 -0.00007 -0.00007 2.64964 D11 3.04039 0.00000 0.00000 -0.00003 -0.00003 3.04036 D12 -0.11683 0.00000 0.00000 -0.00011 -0.00011 -0.11694 D13 2.91664 0.00000 0.00000 -0.00005 -0.00005 2.91660 D14 -0.06301 0.00000 0.00000 -0.00001 -0.00001 -0.06302 D15 1.16879 0.00000 0.00000 0.00001 0.00001 1.16881 D16 -1.81085 0.00000 0.00000 0.00005 0.00005 -1.81081 D17 -0.53184 0.00000 0.00000 0.00002 0.00002 -0.53181 D18 2.77170 0.00000 0.00000 0.00006 0.00006 2.77176 D19 -1.12024 0.00000 0.00000 -0.00015 -0.00015 -1.12039 D20 3.03370 0.00000 0.00000 -0.00016 -0.00016 3.03354 D21 0.97764 0.00000 0.00000 -0.00015 -0.00015 0.97749 D22 0.51202 0.00000 0.00000 -0.00007 -0.00007 0.51195 D23 -2.61747 0.00000 0.00000 0.00000 0.00000 -2.61748 D24 -2.92513 0.00000 0.00000 0.00001 0.00001 -2.92512 D25 0.22856 0.00000 0.00000 0.00007 0.00007 0.22864 D26 -1.21235 0.00001 0.00000 0.00002 0.00002 -1.21233 D27 1.94134 0.00001 0.00000 0.00008 0.00008 1.94143 D28 -1.84517 0.00001 0.00000 0.00022 0.00022 -1.84495 D29 -0.01300 0.00000 0.00000 0.00005 0.00005 -0.01295 D30 -3.13862 0.00000 0.00000 0.00013 0.00013 -3.13849 D31 3.11603 0.00000 0.00000 -0.00002 -0.00002 3.11601 D32 -0.00959 0.00000 0.00000 0.00006 0.00006 -0.00953 D33 3.12221 0.00000 0.00000 -0.00003 -0.00003 3.12218 D34 -0.02148 0.00000 0.00000 -0.00005 -0.00005 -0.02153 D35 -0.00615 0.00000 0.00000 0.00003 0.00003 -0.00612 D36 3.13334 0.00000 0.00000 0.00002 0.00002 3.13336 D37 0.01979 0.00000 0.00000 0.00006 0.00006 0.01985 D38 -3.13212 0.00000 0.00000 0.00004 0.00004 -3.13208 D39 -3.13872 0.00000 0.00000 -0.00003 -0.00003 -3.13875 D40 -0.00745 0.00000 0.00000 -0.00005 -0.00005 -0.00750 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000264 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-1.397820D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9178 -DE/DX = 0.0 ! ! R9 R(3,12) 1.4877 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4715 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4263 -DE/DX = 0.0 ! ! R13 R(12,13) 1.487 -DE/DX = 0.0 ! ! R14 R(12,17) 1.34 -DE/DX = 0.0 ! ! R15 R(13,14) 1.3414 -DE/DX = 0.0 ! ! R16 R(14,15) 1.08 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0796 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.7075 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.5004 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.38 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.442 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.6327 -DE/DX = 0.0 ! ! A6 A(8,2,13) 116.2525 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.9694 -DE/DX = 0.0 ! ! A8 A(4,3,9) 95.8831 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.5457 -DE/DX = 0.0 ! ! A10 A(7,3,9) 95.594 -DE/DX = 0.0 ! ! A11 A(7,3,12) 117.2158 -DE/DX = 0.0 ! ! A12 A(9,3,12) 93.5257 -DE/DX = 0.0 ! ! A13 A(1,4,3) 117.9557 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.423 -DE/DX = 0.0 ! ! A15 A(3,4,6) 120.9605 -DE/DX = 0.0 ! ! A16 A(3,9,11) 120.0822 -DE/DX = 0.0 ! ! A17 A(9,11,10) 130.6962 -DE/DX = 0.0 ! ! A18 A(3,12,13) 115.1675 -DE/DX = 0.0 ! ! A19 A(3,12,17) 120.7082 -DE/DX = 0.0 ! ! A20 A(13,12,17) 124.1203 -DE/DX = 0.0 ! ! A21 A(2,13,12) 115.2467 -DE/DX = 0.0 ! ! A22 A(2,13,14) 121.4023 -DE/DX = 0.0 ! ! A23 A(12,13,14) 123.3445 -DE/DX = 0.0 ! ! A24 A(13,14,15) 123.2969 -DE/DX = 0.0 ! ! A25 A(13,14,16) 123.6917 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0091 -DE/DX = 0.0 ! ! A27 A(12,17,18) 123.4153 -DE/DX = 0.0 ! ! A28 A(12,17,19) 123.5075 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.0771 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -174.2327 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 28.1673 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -1.6458 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) -159.2458 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 1.2771 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 172.0503 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -171.3933 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -0.6201 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) -27.2873 -DE/DX = 0.0 ! ! D10 D(1,2,13,14) 151.8172 -DE/DX = 0.0 ! ! D11 D(8,2,13,12) 174.2016 -DE/DX = 0.0 ! ! D12 D(8,2,13,14) -6.6938 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 167.1112 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) -3.6101 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) 66.967 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) -103.7543 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) -30.472 -DE/DX = 0.0 ! ! D18 D(12,3,4,6) 158.8068 -DE/DX = 0.0 ! ! D19 D(4,3,9,11) -64.185 -DE/DX = 0.0 ! ! D20 D(7,3,9,11) 173.8181 -DE/DX = 0.0 ! ! D21 D(12,3,9,11) 56.0148 -DE/DX = 0.0 ! ! D22 D(4,3,12,13) 29.3366 -DE/DX = 0.0 ! ! D23 D(4,3,12,17) -149.9702 -DE/DX = 0.0 ! ! D24 D(7,3,12,13) -167.5974 -DE/DX = 0.0 ! ! D25 D(7,3,12,17) 13.0958 -DE/DX = 0.0 ! ! D26 D(9,3,12,13) -69.4623 -DE/DX = 0.0 ! ! D27 D(9,3,12,17) 111.2309 -DE/DX = 0.0 ! ! D28 D(3,9,11,10) -105.7206 -DE/DX = 0.0 ! ! D29 D(3,12,13,2) -0.7448 -DE/DX = 0.0 ! ! D30 D(3,12,13,14) -179.8298 -DE/DX = 0.0 ! ! D31 D(17,12,13,2) 178.5353 -DE/DX = 0.0 ! ! D32 D(17,12,13,14) -0.5497 -DE/DX = 0.0 ! ! D33 D(3,12,17,18) 178.8895 -DE/DX = 0.0 ! ! D34 D(3,12,17,19) -1.2308 -DE/DX = 0.0 ! ! D35 D(13,12,17,18) -0.3526 -DE/DX = 0.0 ! ! D36 D(13,12,17,19) 179.5271 -DE/DX = 0.0 ! ! D37 D(2,13,14,15) 1.134 -DE/DX = 0.0 ! ! D38 D(2,13,14,16) -179.4575 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) -179.8356 -DE/DX = 0.0 ! ! D40 D(12,13,14,16) -0.4271 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300297 0.915362 -0.003545 2 6 0 -1.140700 2.288874 -0.115151 3 6 0 -2.416681 0.918746 -2.130338 4 6 0 -1.964912 0.203964 -1.023498 5 1 0 -0.813891 0.365379 0.802649 6 1 0 -1.984660 -0.880248 -1.013549 7 1 0 -2.746226 0.404225 -3.035054 8 1 0 -0.548617 2.837655 0.617885 9 8 0 -0.675959 1.371107 -2.796077 10 8 0 0.585978 3.599407 -2.180399 11 16 0 0.215473 2.233386 -2.004109 12 6 0 -2.825114 2.340139 -1.968907 13 6 0 -2.126245 3.079662 -0.884571 14 6 0 -2.369440 4.366489 -0.594351 15 1 0 -1.859524 4.903615 0.191753 16 1 0 -3.085788 4.975130 -1.125332 17 6 0 -3.769707 2.874203 -2.755081 18 1 0 -4.112164 3.896118 -2.664603 19 1 0 -4.266167 2.329511 -3.545387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387249 0.000000 3 C 2.401993 2.750700 0.000000 4 C 1.410001 2.418939 1.392876 0.000000 5 H 1.090423 2.156153 3.387855 2.164652 0.000000 6 H 2.170870 3.400400 2.161074 1.084438 2.494166 7 H 3.397355 3.828244 1.091716 2.167237 4.296906 8 H 2.155553 1.090443 3.837265 3.411210 2.493323 9 O 2.897540 2.871523 1.917799 2.483074 3.739164 10 O 3.937108 2.994021 4.025470 4.401646 4.617049 11 S 2.834960 2.326036 2.944902 3.135957 3.525185 12 C 2.866653 2.505252 1.487694 2.489375 3.953001 13 C 2.478425 1.479409 2.511144 2.883569 3.454898 14 C 3.660928 2.460878 3.774707 4.204096 4.514446 15 H 4.032001 2.729060 4.645611 4.855374 4.697034 16 H 4.574724 3.466959 4.232255 4.902117 5.488937 17 C 4.184016 3.771408 2.458616 3.658667 5.261986 18 H 4.885973 4.232320 3.467686 4.575579 5.946979 19 H 4.831236 4.640766 2.722723 4.021647 5.889095 6 7 8 9 10 6 H 0.000000 7 H 2.513233 0.000000 8 H 4.306577 4.908669 0.000000 9 O 3.155742 2.297385 3.717810 0.000000 10 O 5.295000 4.695020 3.114155 2.633793 0.000000 11 S 3.939100 3.630474 2.797110 1.471526 1.426312 12 C 3.462653 2.211482 3.481587 2.498419 3.642256 13 C 3.964539 3.488111 2.191997 2.945563 3.050485 14 C 5.277503 4.668890 2.668753 4.085069 3.440706 15 H 5.909440 5.607408 2.483597 4.775622 3.648087 16 H 5.959063 4.965431 3.747644 4.646250 4.060498 17 C 4.507242 2.688250 4.664081 3.439804 4.452884 18 H 5.483241 3.767803 4.959227 4.266201 4.732339 19 H 4.681670 2.505471 5.604571 3.790725 5.197994 11 12 13 14 15 11 S 0.000000 12 C 3.042663 0.000000 13 C 2.730053 1.486975 0.000000 14 C 3.635838 2.490610 1.341378 0.000000 15 H 4.032064 3.488871 2.134576 1.080035 0.000000 16 H 4.380380 2.778983 2.138103 1.079601 1.800985 17 C 4.105638 1.339982 2.498397 2.975974 4.056000 18 H 4.682881 2.135782 2.789083 2.746685 3.774679 19 H 4.740240 2.135893 3.495988 4.056534 5.136550 16 17 18 19 16 H 0.000000 17 C 2.745491 0.000000 18 H 2.141744 1.081561 0.000000 19 H 3.774819 1.080623 1.803817 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216879 -1.282834 1.585630 2 6 0 0.270275 0.097376 1.456668 3 6 0 -0.904163 -1.391442 -0.535935 4 6 0 -0.394911 -2.055692 0.577410 5 1 0 0.746941 -1.783863 2.396201 6 1 0 -0.331424 -3.138022 0.600581 7 1 0 -1.196553 -1.940908 -1.432841 8 1 0 0.821180 0.698984 2.180295 9 8 0 0.794325 -0.815323 -1.215036 10 8 0 1.883891 1.510609 -0.632154 11 16 0 1.619868 0.122509 -0.437643 12 6 0 -1.419804 -0.003633 -0.389874 13 6 0 -0.775785 0.800690 0.682226 14 6 0 -1.115890 2.068603 0.957943 15 1 0 -0.645825 2.652953 1.735149 16 1 0 -1.878718 2.613912 0.422900 17 6 0 -2.405408 0.446662 -1.178145 18 1 0 -2.824891 1.440374 -1.098492 19 1 0 -2.861492 -0.144253 -1.959523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955007 1.1016537 0.9364576 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005653 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345816 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877224 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339820 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863393 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833273 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856828 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832234 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.610826 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.612416 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.830042 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.021841 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.930435 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.358011 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838983 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841048 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.319881 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838873 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843402 Mulliken charges: 1 1 C -0.005653 2 C -0.345816 3 C 0.122776 4 C -0.339820 5 H 0.136607 6 H 0.166727 7 H 0.143172 8 H 0.167766 9 O -0.610826 10 O -0.612416 11 S 1.169958 12 C -0.021841 13 C 0.069565 14 C -0.358011 15 H 0.161017 16 H 0.158952 17 C -0.319881 18 H 0.161127 19 H 0.156598 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130954 2 C -0.178050 3 C 0.265948 4 C -0.173093 9 O -0.610826 10 O -0.612416 11 S 1.169958 12 C -0.021841 13 C 0.069565 14 C -0.038043 17 C -0.002156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6162 Y= -1.0778 Z= 1.4842 Tot= 1.9350 N-N= 3.495557698308D+02 E-N=-6.274452895089D+02 KE=-3.453931308640D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RPM6|ZDO|C8H8O2S1|MW4015|21-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-1.3002969795,0.9153620573,-0. 0035452991|C,-1.14070045,2.28887368,-0.1151512047|C,-2.4166814149,0.91 87462942,-2.1303376211|C,-1.9649118404,0.2039640934,-1.023498316|H,-0. 8138911214,0.3653791143,0.8026493976|H,-1.9846598594,-0.8802484671,-1. 0135494713|H,-2.7462264566,0.4042253392,-3.035054491|H,-0.548617456,2. 8376552298,0.6178846065|O,-0.6759592973,1.3711074401,-2.7960773748|O,0 .5859780687,3.5994068882,-2.1803985901|S,0.2154726597,2.2333861477,-2. 0041085054|C,-2.8251135825,2.3401387046,-1.9689067414|C,-2.1262453487, 3.0796619674,-0.8845713797|C,-2.3694396913,4.366489037,-0.5943510254|H ,-1.8595244591,4.9036145491,0.1917526072|H,-3.0857880416,4.9751296799, -1.125331907|C,-3.7697072569,2.8742029428,-2.7550810474|H,-4.112164151 3,3.8961184299,-2.6646026478|H,-4.2661671615,2.3295109722,-3.545386989 2||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=9.967e-009|RMS F=3.588e-006|Dipole=-0.2768864,-0.4112313,0.577718|PG=C01 [X(C8H8O2S1) ]||@ I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN 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 Tue Nov 21 17:01:12 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:\y3com\ME EXT\mw4015exoTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3002969795,0.9153620573,-0.0035452991 C,0,-1.14070045,2.28887368,-0.1151512047 C,0,-2.4166814149,0.9187462942,-2.1303376211 C,0,-1.9649118404,0.2039640934,-1.023498316 H,0,-0.8138911214,0.3653791143,0.8026493976 H,0,-1.9846598594,-0.8802484671,-1.0135494713 H,0,-2.7462264566,0.4042253392,-3.035054491 H,0,-0.548617456,2.8376552298,0.6178846065 O,0,-0.6759592973,1.3711074401,-2.7960773748 O,0,0.5859780687,3.5994068882,-2.1803985901 S,0,0.2154726597,2.2333861477,-2.0041085054 C,0,-2.8251135825,2.3401387046,-1.9689067414 C,0,-2.1262453487,3.0796619674,-0.8845713797 C,0,-2.3694396913,4.366489037,-0.5943510254 H,0,-1.8595244591,4.9036145491,0.1917526072 H,0,-3.0857880416,4.9751296799,-1.125331907 C,0,-3.7697072569,2.8742029428,-2.7550810474 H,0,-4.1121641513,3.8961184299,-2.6646026478 H,0,-4.2661671615,2.3295109722,-3.5453869892 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4794 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0917 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.9178 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.4877 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0844 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4715 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4263 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.487 calculate D2E/DX2 analytically ! ! R14 R(12,17) 1.34 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.3414 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.08 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0806 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.7075 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.5004 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.38 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.442 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 119.6327 calculate D2E/DX2 analytically ! ! A6 A(8,2,13) 116.2525 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 120.9694 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 95.8831 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.5457 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 95.594 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 117.2158 calculate D2E/DX2 analytically ! ! A12 A(9,3,12) 93.5257 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 117.9557 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.423 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 120.9605 calculate D2E/DX2 analytically ! ! A16 A(3,9,11) 120.0822 calculate D2E/DX2 analytically ! ! A17 A(9,11,10) 130.6962 calculate D2E/DX2 analytically ! ! A18 A(3,12,13) 115.1675 calculate D2E/DX2 analytically ! ! A19 A(3,12,17) 120.7082 calculate D2E/DX2 analytically ! ! A20 A(13,12,17) 124.1203 calculate D2E/DX2 analytically ! ! A21 A(2,13,12) 115.2467 calculate D2E/DX2 analytically ! ! A22 A(2,13,14) 121.4023 calculate D2E/DX2 analytically ! ! A23 A(12,13,14) 123.3445 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 123.2969 calculate D2E/DX2 analytically ! ! A25 A(13,14,16) 123.6917 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.0091 calculate D2E/DX2 analytically ! ! A27 A(12,17,18) 123.4153 calculate D2E/DX2 analytically ! ! A28 A(12,17,19) 123.5075 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.0771 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -174.2327 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 28.1673 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -1.6458 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) -159.2458 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 1.2771 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 172.0503 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -171.3933 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -0.6201 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) -27.2873 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,14) 151.8172 calculate D2E/DX2 analytically ! ! D11 D(8,2,13,12) 174.2016 calculate D2E/DX2 analytically ! ! D12 D(8,2,13,14) -6.6938 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 167.1112 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) -3.6101 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) 66.967 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) -103.7543 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,1) -30.472 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,6) 158.8068 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,11) -64.185 calculate D2E/DX2 analytically ! ! D20 D(7,3,9,11) 173.8181 calculate D2E/DX2 analytically ! ! D21 D(12,3,9,11) 56.0148 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,13) 29.3366 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,17) -149.9702 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,13) -167.5974 calculate D2E/DX2 analytically ! ! D25 D(7,3,12,17) 13.0958 calculate D2E/DX2 analytically ! ! D26 D(9,3,12,13) -69.4623 calculate D2E/DX2 analytically ! ! D27 D(9,3,12,17) 111.2309 calculate D2E/DX2 analytically ! ! D28 D(3,9,11,10) -105.7206 calculate D2E/DX2 analytically ! ! D29 D(3,12,13,2) -0.7448 calculate D2E/DX2 analytically ! ! D30 D(3,12,13,14) -179.8298 calculate D2E/DX2 analytically ! ! D31 D(17,12,13,2) 178.5353 calculate D2E/DX2 analytically ! ! D32 D(17,12,13,14) -0.5497 calculate D2E/DX2 analytically ! ! D33 D(3,12,17,18) 178.8895 calculate D2E/DX2 analytically ! ! D34 D(3,12,17,19) -1.2308 calculate D2E/DX2 analytically ! ! D35 D(13,12,17,18) -0.3526 calculate D2E/DX2 analytically ! ! D36 D(13,12,17,19) 179.5271 calculate D2E/DX2 analytically ! ! D37 D(2,13,14,15) 1.134 calculate D2E/DX2 analytically ! ! D38 D(2,13,14,16) -179.4575 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,15) -179.8356 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,16) -0.4271 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 -1.300297 0.915362 -0.003545 2 6 0 -1.140700 2.288874 -0.115151 3 6 0 -2.416681 0.918746 -2.130338 4 6 0 -1.964912 0.203964 -1.023498 5 1 0 -0.813891 0.365379 0.802649 6 1 0 -1.984660 -0.880248 -1.013549 7 1 0 -2.746226 0.404225 -3.035054 8 1 0 -0.548617 2.837655 0.617885 9 8 0 -0.675959 1.371107 -2.796077 10 8 0 0.585978 3.599407 -2.180399 11 16 0 0.215473 2.233386 -2.004109 12 6 0 -2.825114 2.340139 -1.968907 13 6 0 -2.126245 3.079662 -0.884571 14 6 0 -2.369440 4.366489 -0.594351 15 1 0 -1.859524 4.903615 0.191753 16 1 0 -3.085788 4.975130 -1.125332 17 6 0 -3.769707 2.874203 -2.755081 18 1 0 -4.112164 3.896118 -2.664603 19 1 0 -4.266167 2.329511 -3.545387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387249 0.000000 3 C 2.401993 2.750700 0.000000 4 C 1.410001 2.418939 1.392876 0.000000 5 H 1.090423 2.156153 3.387855 2.164652 0.000000 6 H 2.170870 3.400400 2.161074 1.084438 2.494166 7 H 3.397355 3.828244 1.091716 2.167237 4.296906 8 H 2.155553 1.090443 3.837265 3.411210 2.493323 9 O 2.897540 2.871523 1.917799 2.483074 3.739164 10 O 3.937108 2.994021 4.025470 4.401646 4.617049 11 S 2.834960 2.326036 2.944902 3.135957 3.525185 12 C 2.866653 2.505252 1.487694 2.489375 3.953001 13 C 2.478425 1.479409 2.511144 2.883569 3.454898 14 C 3.660928 2.460878 3.774707 4.204096 4.514446 15 H 4.032001 2.729060 4.645611 4.855374 4.697034 16 H 4.574724 3.466959 4.232255 4.902117 5.488937 17 C 4.184016 3.771408 2.458616 3.658667 5.261986 18 H 4.885973 4.232320 3.467686 4.575579 5.946979 19 H 4.831236 4.640766 2.722723 4.021647 5.889095 6 7 8 9 10 6 H 0.000000 7 H 2.513233 0.000000 8 H 4.306577 4.908669 0.000000 9 O 3.155742 2.297385 3.717810 0.000000 10 O 5.295000 4.695020 3.114155 2.633793 0.000000 11 S 3.939100 3.630474 2.797110 1.471526 1.426312 12 C 3.462653 2.211482 3.481587 2.498419 3.642256 13 C 3.964539 3.488111 2.191997 2.945563 3.050485 14 C 5.277503 4.668890 2.668753 4.085069 3.440706 15 H 5.909440 5.607408 2.483597 4.775622 3.648087 16 H 5.959063 4.965431 3.747644 4.646250 4.060498 17 C 4.507242 2.688250 4.664081 3.439804 4.452884 18 H 5.483241 3.767803 4.959227 4.266201 4.732339 19 H 4.681670 2.505471 5.604571 3.790725 5.197994 11 12 13 14 15 11 S 0.000000 12 C 3.042663 0.000000 13 C 2.730053 1.486975 0.000000 14 C 3.635838 2.490610 1.341378 0.000000 15 H 4.032064 3.488871 2.134576 1.080035 0.000000 16 H 4.380380 2.778983 2.138103 1.079601 1.800985 17 C 4.105638 1.339982 2.498397 2.975974 4.056000 18 H 4.682881 2.135782 2.789083 2.746685 3.774679 19 H 4.740240 2.135893 3.495988 4.056534 5.136550 16 17 18 19 16 H 0.000000 17 C 2.745491 0.000000 18 H 2.141744 1.081561 0.000000 19 H 3.774819 1.080623 1.803817 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216879 -1.282834 1.585630 2 6 0 0.270275 0.097376 1.456668 3 6 0 -0.904163 -1.391442 -0.535935 4 6 0 -0.394911 -2.055692 0.577410 5 1 0 0.746941 -1.783863 2.396201 6 1 0 -0.331424 -3.138022 0.600581 7 1 0 -1.196553 -1.940908 -1.432841 8 1 0 0.821180 0.698984 2.180295 9 8 0 0.794325 -0.815323 -1.215036 10 8 0 1.883891 1.510609 -0.632154 11 16 0 1.619868 0.122509 -0.437643 12 6 0 -1.419804 -0.003633 -0.389874 13 6 0 -0.775785 0.800690 0.682226 14 6 0 -1.115890 2.068603 0.957943 15 1 0 -0.645825 2.652953 1.735149 16 1 0 -1.878718 2.613912 0.422900 17 6 0 -2.405408 0.446662 -1.178145 18 1 0 -2.824891 1.440374 -1.098492 19 1 0 -2.861492 -0.144253 -1.959523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955007 1.1016537 0.9364576 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5557698308 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:\y3com\ME EXT\mw4015exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540243677E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005653 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345816 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877224 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339820 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863393 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833273 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856828 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832234 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.610826 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.612416 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.830042 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.021841 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.930435 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.358011 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838983 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841048 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.319881 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838873 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843402 Mulliken charges: 1 1 C -0.005653 2 C -0.345816 3 C 0.122776 4 C -0.339820 5 H 0.136607 6 H 0.166727 7 H 0.143172 8 H 0.167766 9 O -0.610826 10 O -0.612416 11 S 1.169958 12 C -0.021841 13 C 0.069565 14 C -0.358011 15 H 0.161017 16 H 0.158952 17 C -0.319881 18 H 0.161127 19 H 0.156598 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130954 2 C -0.178050 3 C 0.265948 4 C -0.173093 9 O -0.610826 10 O -0.612416 11 S 1.169958 12 C -0.021841 13 C 0.069565 14 C -0.038043 17 C -0.002156 APT charges: 1 1 C 0.316067 2 C -0.604857 3 C 0.317560 4 C -0.749279 5 H 0.156113 6 H 0.217138 7 H 0.142612 8 H 0.180116 9 O -0.518540 10 O -0.678080 11 S 1.197315 12 C -0.021266 13 C 0.124532 14 C -0.441875 15 H 0.213618 16 H 0.158401 17 C -0.384227 18 H 0.162701 19 H 0.211954 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472180 2 C -0.424741 3 C 0.460172 4 C -0.532141 9 O -0.518540 10 O -0.678080 11 S 1.197315 12 C -0.021266 13 C 0.124532 14 C -0.069855 17 C -0.009572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6162 Y= -1.0778 Z= 1.4842 Tot= 1.9350 N-N= 3.495557698308D+02 E-N=-6.274452894841D+02 KE=-3.453931308811D+01 Exact polarizability: 93.862 11.219 130.077 19.079 6.221 92.202 Approx polarizability: 69.765 17.932 123.286 17.783 5.506 75.217 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 --- -482.8992 -1.3660 -1.1712 -0.0595 0.0519 0.4456 Low frequencies --- 1.7360 53.3922 97.6041 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9097448 14.0325769 46.6170643 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 -- -482.8992 53.3921 97.6041 Red. masses -- 9.3139 4.0848 6.4752 Frc consts -- 1.2797 0.0069 0.0363 IR Inten -- 36.8352 0.2385 1.9952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.05 -0.04 -0.01 -0.03 0.07 0.11 -0.02 2 6 0.24 0.05 -0.29 -0.05 -0.01 -0.01 0.02 0.11 -0.07 3 6 0.45 0.19 -0.25 0.02 0.00 -0.06 -0.02 0.01 0.03 4 6 0.07 0.02 0.07 0.02 -0.01 -0.07 0.05 0.06 0.03 5 1 -0.22 0.06 0.16 -0.07 -0.02 -0.01 0.13 0.16 -0.03 6 1 -0.28 0.01 0.07 0.07 -0.01 -0.10 0.07 0.07 0.07 7 1 0.31 0.08 -0.14 0.06 0.03 -0.08 -0.03 -0.03 0.06 8 1 0.11 -0.02 -0.13 -0.08 -0.02 0.03 0.04 0.16 -0.13 9 8 -0.36 -0.13 0.14 0.00 0.09 -0.02 -0.10 0.09 -0.08 10 8 -0.04 -0.01 -0.01 0.13 0.00 0.14 0.41 -0.12 0.07 11 16 -0.07 -0.02 0.13 0.02 0.01 0.04 0.03 -0.06 -0.05 12 6 0.02 0.04 -0.02 -0.07 -0.04 0.02 -0.06 0.00 0.00 13 6 0.01 0.02 0.00 0.01 0.01 -0.07 -0.11 0.02 0.01 14 6 -0.01 0.00 0.02 0.15 0.08 -0.21 -0.32 -0.06 0.14 15 1 0.01 0.01 0.00 0.21 0.12 -0.28 -0.38 -0.05 0.17 16 1 -0.05 -0.01 0.06 0.21 0.10 -0.28 -0.45 -0.15 0.24 17 6 -0.02 -0.02 0.01 -0.25 -0.14 0.19 -0.07 -0.05 -0.02 18 1 -0.11 -0.06 0.09 -0.35 -0.19 0.28 -0.10 -0.06 -0.04 19 1 0.03 0.00 -0.03 -0.32 -0.17 0.25 -0.04 -0.07 -0.01 4 5 6 A A A Frequencies -- 146.6945 181.2516 222.1754 Red. masses -- 6.8150 10.3113 5.5517 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2150 0.3190 14.9198 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.04 -0.12 -0.16 0.09 -0.03 0.02 0.09 2 6 0.06 -0.01 0.00 -0.11 -0.14 0.15 -0.22 0.03 0.28 3 6 -0.04 -0.09 0.12 0.04 -0.06 0.00 0.22 0.10 -0.07 4 6 0.08 -0.05 0.10 -0.03 -0.12 0.01 0.22 0.05 -0.09 5 1 0.18 0.04 0.03 -0.20 -0.18 0.12 -0.07 0.00 0.10 6 1 0.10 -0.04 0.13 -0.04 -0.12 -0.03 0.38 0.06 -0.21 7 1 -0.12 -0.16 0.19 0.07 -0.04 -0.02 0.19 0.12 -0.08 8 1 0.07 0.03 -0.04 -0.18 -0.20 0.24 -0.30 0.02 0.34 9 8 -0.25 0.14 -0.13 -0.14 0.14 0.12 -0.04 -0.03 -0.16 10 8 0.00 0.03 0.33 0.39 0.03 -0.39 -0.05 -0.11 -0.04 11 16 -0.14 0.01 -0.08 -0.14 0.21 0.03 -0.05 -0.10 -0.05 12 6 0.01 -0.07 0.03 0.01 -0.07 0.04 0.08 0.05 0.04 13 6 0.04 -0.04 -0.01 -0.02 -0.10 0.08 -0.06 0.05 0.12 14 6 0.14 0.02 -0.13 0.12 -0.04 -0.03 -0.03 0.10 -0.01 15 1 0.21 0.07 -0.21 0.11 -0.05 -0.02 -0.15 0.11 0.04 16 1 0.16 0.01 -0.17 0.23 0.02 -0.13 0.11 0.12 -0.20 17 6 0.20 0.00 -0.17 0.11 -0.03 -0.06 0.06 0.00 0.04 18 1 0.32 0.06 -0.32 0.13 -0.02 -0.09 -0.07 -0.06 0.13 19 1 0.24 -0.01 -0.18 0.18 0.00 -0.12 0.17 0.02 -0.03 7 8 9 A A A Frequencies -- 252.8185 296.5439 327.8720 Red. masses -- 4.6267 11.4234 3.0701 Frc consts -- 0.1742 0.5919 0.1945 IR Inten -- 13.9100 40.5976 16.2626 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 0.02 0.04 -0.03 2 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 -0.01 0.03 -0.04 3 6 -0.13 0.00 0.03 -0.01 0.00 0.05 -0.03 0.03 0.01 4 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 0.02 0.03 -0.03 5 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 0.05 0.05 -0.04 6 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 0.06 0.03 -0.04 7 1 -0.21 0.01 0.05 0.11 0.00 0.01 -0.04 0.03 0.02 8 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 0.03 -0.04 9 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 0.08 -0.03 -0.07 10 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 0.02 -0.03 -0.01 11 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 -0.09 0.00 0.06 12 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 -0.01 0.05 -0.02 13 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 -0.02 0.06 -0.02 14 6 0.00 0.04 -0.10 0.04 -0.03 0.06 0.16 0.06 0.19 15 1 0.07 0.11 -0.20 0.10 -0.06 0.04 0.32 -0.15 0.26 16 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 0.20 0.27 0.37 17 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 -0.04 -0.19 -0.12 18 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 -0.21 -0.25 -0.31 19 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 0.10 -0.40 -0.06 10 11 12 A A A Frequencies -- 334.9953 401.4661 427.4635 Red. masses -- 7.2802 2.5835 3.0200 Frc consts -- 0.4814 0.2453 0.3251 IR Inten -- 72.0781 0.0323 2.6815 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.06 -0.08 0.06 0.12 0.06 0.00 -0.01 2 6 -0.15 -0.03 0.06 -0.04 0.03 -0.05 -0.05 0.00 0.10 3 6 0.01 0.09 0.01 0.02 -0.06 0.00 -0.05 -0.02 0.01 4 6 -0.01 -0.02 -0.03 0.16 0.02 0.00 0.05 0.01 -0.03 5 1 0.19 -0.05 -0.16 -0.27 0.14 0.28 0.11 -0.02 -0.05 6 1 0.00 -0.02 -0.12 0.40 0.03 -0.05 0.10 0.02 -0.05 7 1 -0.01 0.11 -0.01 0.07 -0.12 0.03 -0.16 -0.08 0.08 8 1 -0.15 -0.05 0.07 -0.09 0.11 -0.07 -0.17 0.00 0.19 9 8 -0.16 -0.08 0.30 -0.01 -0.01 0.02 -0.12 0.02 0.12 10 8 -0.01 0.08 0.07 0.00 0.01 0.01 -0.02 -0.01 0.00 11 16 0.21 0.01 -0.19 0.02 0.00 -0.02 0.00 -0.01 0.00 12 6 -0.15 0.04 0.07 -0.11 -0.08 -0.06 0.14 0.07 -0.18 13 6 -0.16 0.00 0.11 -0.06 -0.07 -0.11 0.17 0.04 -0.16 14 6 0.08 0.08 0.06 0.10 -0.07 0.07 -0.01 -0.05 0.04 15 1 0.24 0.02 0.02 0.32 -0.24 0.07 -0.36 -0.24 0.39 16 1 0.17 0.21 0.08 0.07 0.10 0.30 0.17 0.05 -0.12 17 6 -0.03 -0.11 -0.16 -0.06 0.13 -0.02 -0.06 -0.02 0.01 18 1 -0.21 -0.19 -0.31 0.15 0.21 0.11 0.09 0.05 -0.14 19 1 0.26 -0.23 -0.25 -0.21 0.30 -0.05 -0.38 -0.19 0.32 13 14 15 A A A Frequencies -- 455.3116 490.9823 550.0990 Red. masses -- 2.7442 3.6162 3.3718 Frc consts -- 0.3352 0.5136 0.6012 IR Inten -- 7.1853 3.2497 3.2694 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 0.02 0.00 -0.05 0.15 -0.04 0.17 -0.09 2 6 -0.05 0.00 0.08 0.16 -0.06 0.09 0.06 0.14 0.14 3 6 0.08 0.04 -0.03 -0.07 0.17 0.01 -0.08 -0.10 -0.17 4 6 -0.11 0.10 0.12 0.06 0.17 -0.05 -0.06 0.12 -0.10 5 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 -0.08 0.03 -0.13 6 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 0.13 0.07 7 1 0.16 -0.07 0.01 -0.09 0.14 0.03 -0.10 -0.10 -0.16 8 1 -0.08 0.10 0.02 0.16 -0.03 0.06 0.02 0.13 0.17 9 8 0.02 0.01 -0.05 0.03 -0.03 0.01 -0.06 0.02 0.08 10 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 11 16 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 12 6 -0.02 0.00 -0.13 -0.12 0.12 0.01 0.07 -0.10 0.01 13 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 0.06 -0.06 0.01 14 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 0.05 -0.07 0.02 15 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 0.34 0.04 -0.24 16 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 -0.23 -0.20 0.30 17 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 0.07 -0.06 0.04 18 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 -0.15 -0.18 0.31 19 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 0.31 0.09 -0.21 16 17 18 A A A Frequencies -- 596.8155 603.7318 720.9643 Red. masses -- 1.1846 1.4056 3.5495 Frc consts -- 0.2486 0.3018 1.0870 IR Inten -- 5.4538 5.3311 5.5886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 -0.01 0.05 -0.03 0.02 0.02 -0.07 2 6 0.06 0.02 -0.04 0.03 0.05 0.03 -0.02 0.03 0.07 3 6 -0.05 -0.02 0.00 0.02 0.00 -0.07 0.07 0.03 0.02 4 6 0.02 0.02 -0.02 -0.04 0.05 -0.02 -0.04 -0.05 0.02 5 1 -0.11 0.02 0.05 0.01 0.00 -0.07 0.06 0.02 -0.09 6 1 0.13 0.02 -0.04 -0.03 0.05 0.02 -0.10 -0.05 0.05 7 1 -0.08 -0.02 0.01 0.13 0.04 -0.13 0.32 0.15 -0.14 8 1 0.15 0.03 -0.12 0.08 0.05 -0.02 -0.27 -0.03 0.31 9 8 0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.03 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 -0.01 0.01 -0.05 -0.06 0.07 -0.24 -0.09 0.20 13 6 -0.02 -0.02 0.04 -0.04 -0.05 0.06 0.22 0.08 -0.20 14 6 0.01 0.00 0.00 0.02 -0.02 0.00 -0.01 -0.03 0.01 15 1 -0.39 -0.18 0.36 -0.12 -0.09 0.13 -0.30 -0.17 0.30 16 1 0.43 0.19 -0.42 0.21 0.07 -0.19 0.03 -0.02 -0.03 17 6 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 0.03 -0.03 18 1 -0.20 -0.12 0.20 0.48 0.21 -0.43 -0.06 0.00 0.00 19 1 0.24 0.09 -0.20 -0.37 -0.21 0.38 0.30 0.16 -0.31 19 20 21 A A A Frequencies -- 779.3094 823.6069 840.7421 Red. masses -- 1.4031 5.1095 2.8434 Frc consts -- 0.5021 2.0421 1.1842 IR Inten -- 112.2720 0.7740 1.6259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.14 -0.15 0.23 -0.04 0.03 -0.01 2 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 3 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 4 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 5 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 6 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 7 1 0.49 0.12 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 8 1 0.37 0.03 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 9 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 10 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 11 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 12 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 0.09 0.04 0.10 13 6 0.01 0.02 -0.01 0.00 0.12 -0.12 -0.04 -0.10 -0.09 14 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 15 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 16 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 17 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 18 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 19 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 22 23 24 A A A Frequencies -- 856.1102 916.8087 947.1506 Red. masses -- 2.6352 1.4187 1.5577 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6318 2.7869 7.9034 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.04 -0.07 0.02 0.03 -0.02 0.00 -0.04 2 6 -0.03 0.00 -0.05 -0.07 0.01 0.06 0.03 0.02 0.05 3 6 0.02 0.06 0.04 0.03 0.00 -0.01 0.03 0.12 0.07 4 6 0.09 -0.02 -0.07 0.08 -0.04 -0.05 -0.02 -0.01 -0.02 5 1 -0.38 0.10 0.27 0.28 0.01 -0.21 -0.06 -0.08 -0.06 6 1 -0.68 -0.04 0.28 -0.35 -0.05 0.21 -0.06 -0.01 -0.19 7 1 0.06 0.17 -0.04 -0.26 -0.04 0.10 -0.29 0.09 0.18 8 1 -0.03 0.06 -0.10 0.56 0.07 -0.48 0.18 -0.02 -0.04 9 8 0.10 0.14 0.13 -0.02 -0.03 -0.02 0.01 0.01 0.00 10 8 -0.04 -0.14 0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 11 16 -0.05 -0.01 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 12 6 0.01 0.03 0.05 -0.02 0.01 0.02 0.00 -0.04 0.00 13 6 -0.03 -0.04 -0.03 0.03 0.00 -0.03 0.00 0.00 -0.01 14 6 0.00 -0.05 -0.03 0.01 -0.02 -0.01 -0.02 0.00 -0.03 15 1 0.06 -0.15 0.02 0.01 -0.07 0.02 0.08 -0.14 0.03 16 1 0.05 0.04 0.01 -0.05 -0.03 0.06 0.01 0.14 0.09 17 6 0.03 0.01 0.03 -0.01 0.03 0.01 0.01 -0.13 -0.06 18 1 -0.02 -0.01 -0.08 -0.09 0.00 -0.12 0.42 0.06 0.45 19 1 0.09 -0.11 0.08 0.09 -0.07 0.01 -0.36 0.39 -0.17 25 26 27 A A A Frequencies -- 949.8978 980.5315 989.3929 Red. masses -- 1.5537 1.5750 1.5624 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4813 2.6616 47.8485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 2 6 -0.08 -0.01 -0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 3 6 0.01 0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 4 6 0.02 0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 5 1 0.23 0.15 -0.10 0.53 -0.09 -0.39 0.24 -0.01 -0.14 6 1 -0.06 0.03 0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 7 1 -0.16 -0.02 0.09 -0.31 -0.15 0.18 0.63 0.27 -0.35 8 1 -0.19 0.03 -0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 9 8 0.01 0.02 0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 10 8 0.00 -0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 11 16 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 12 6 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.03 0.01 -0.01 13 6 0.03 -0.02 0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 14 6 0.11 -0.03 0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 15 1 -0.30 0.45 -0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 16 1 -0.05 -0.56 -0.33 0.07 0.21 0.04 0.03 0.05 0.00 17 6 0.01 -0.05 -0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 18 1 0.15 0.02 0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 19 1 -0.10 0.12 -0.06 0.03 -0.03 0.00 -0.11 0.08 -0.01 28 29 30 A A A Frequencies -- 1028.5594 1039.6128 1138.6294 Red. masses -- 1.3860 1.3606 1.5365 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0429 102.9291 7.8835 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.11 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 0.04 3 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.06 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 5 1 -0.03 0.01 0.02 0.02 0.00 -0.01 0.11 0.05 0.10 6 1 0.02 0.00 -0.01 0.01 0.00 0.01 -0.08 -0.12 -0.23 7 1 -0.04 -0.01 0.02 -0.06 -0.01 0.02 -0.33 0.47 -0.25 8 1 0.06 0.01 -0.06 -0.03 -0.01 0.03 -0.27 0.59 -0.16 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 -0.02 -0.01 0.02 -0.04 -0.02 0.03 0.01 0.02 0.01 13 6 0.04 0.02 -0.04 -0.01 0.00 0.01 -0.03 0.00 -0.04 14 6 -0.11 -0.05 0.11 0.04 0.02 -0.04 0.01 0.01 0.02 15 1 0.44 0.22 -0.43 -0.16 -0.07 0.15 -0.06 0.09 -0.01 16 1 0.45 0.20 -0.44 -0.15 -0.07 0.15 0.00 -0.02 -0.02 17 6 0.04 0.02 -0.04 0.11 0.06 -0.11 0.00 0.00 0.00 18 1 -0.16 -0.08 0.14 -0.45 -0.22 0.42 0.00 0.00 -0.01 19 1 -0.14 -0.08 0.14 -0.44 -0.23 0.43 -0.02 0.03 -0.01 31 32 33 A A A Frequencies -- 1146.1819 1168.0591 1182.6662 Red. masses -- 1.4811 9.6132 1.0942 Frc consts -- 1.1464 7.7277 0.9017 IR Inten -- 31.9937 180.9451 7.8228 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.00 0.03 -0.03 0.00 0.00 0.02 2 6 -0.05 -0.04 -0.03 -0.01 -0.05 -0.04 -0.01 0.02 0.00 3 6 -0.02 -0.04 -0.08 0.09 0.00 -0.03 -0.02 0.00 -0.03 4 6 0.00 -0.02 0.03 -0.03 0.02 0.00 -0.01 -0.02 0.00 5 1 0.14 0.44 0.20 -0.02 0.03 0.00 0.21 0.62 0.26 6 1 0.28 0.01 0.47 0.31 0.05 0.52 -0.28 -0.05 -0.56 7 1 -0.20 0.34 -0.24 -0.24 0.10 0.03 0.07 -0.20 0.07 8 1 0.07 -0.23 0.05 -0.02 -0.24 0.15 0.09 -0.17 0.09 9 8 0.00 -0.01 -0.01 0.12 0.15 0.13 0.01 0.01 0.01 10 8 -0.01 -0.04 0.01 0.10 0.49 -0.07 0.00 0.02 0.00 11 16 0.01 0.03 0.00 -0.12 -0.32 -0.03 -0.01 -0.01 0.00 12 6 0.00 0.09 0.04 -0.01 0.04 0.03 0.00 -0.03 -0.01 13 6 0.06 0.00 0.06 0.01 0.00 0.02 0.04 0.00 0.04 14 6 -0.03 -0.03 -0.04 0.00 -0.01 -0.03 -0.01 0.00 -0.01 15 1 0.11 -0.18 0.02 0.00 -0.10 0.06 0.03 -0.05 0.01 16 1 0.01 0.08 0.05 -0.03 0.00 0.03 0.01 0.04 0.03 17 6 -0.02 -0.04 -0.04 -0.01 -0.01 -0.02 0.00 0.01 0.00 18 1 0.07 0.02 0.07 0.01 0.01 0.00 -0.03 0.00 -0.03 19 1 -0.15 0.16 -0.08 -0.09 0.07 -0.02 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1243.9534 1305.8643 1328.8552 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6711 15.7659 19.1387 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.02 0.04 0.02 -0.02 0.01 -0.03 2 6 0.03 0.01 0.02 -0.05 0.05 -0.05 -0.02 -0.03 -0.02 3 6 0.01 0.02 0.04 0.02 -0.09 0.00 0.01 0.01 0.04 4 6 0.00 0.02 0.01 0.02 0.01 0.05 0.01 0.04 0.01 5 1 0.02 0.04 0.02 -0.13 -0.39 -0.15 -0.02 0.01 -0.03 6 1 -0.02 0.02 -0.02 -0.19 -0.01 -0.40 -0.02 0.03 -0.02 7 1 -0.25 0.55 -0.21 -0.07 0.14 -0.10 -0.06 0.16 -0.04 8 1 0.30 -0.56 0.27 0.05 -0.17 0.06 -0.09 0.11 -0.08 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.01 -0.11 -0.06 0.02 0.04 0.04 0.02 -0.08 -0.02 13 6 -0.08 0.00 -0.08 0.03 0.02 0.04 0.06 -0.03 0.05 14 6 0.02 0.02 0.03 -0.01 0.00 -0.01 0.00 -0.03 -0.02 15 1 -0.08 0.13 -0.02 0.24 -0.31 0.09 -0.25 0.32 -0.11 16 1 -0.01 -0.08 -0.06 -0.06 -0.26 -0.19 0.10 0.41 0.31 17 6 0.01 0.03 0.03 0.00 -0.01 0.00 0.02 0.00 0.02 18 1 -0.07 -0.02 -0.08 -0.19 -0.07 -0.23 -0.32 -0.12 -0.40 19 1 0.11 -0.11 0.05 -0.24 0.30 -0.09 -0.25 0.34 -0.09 37 38 39 A A A Frequencies -- 1344.5210 1371.1306 1433.9766 Red. masses -- 1.3759 2.4256 4.2651 Frc consts -- 1.4654 2.6868 5.1673 IR Inten -- 4.7659 26.3547 10.1895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 0.02 0.00 0.04 0.11 -0.02 0.18 2 6 0.05 -0.03 0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 3 6 -0.02 0.08 0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 4 6 -0.02 0.00 -0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 5 1 0.09 0.26 0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 6 1 0.13 0.02 0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 7 1 0.08 -0.13 0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 8 1 -0.05 0.13 -0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.03 -0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 13 6 -0.05 0.03 -0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 14 6 -0.01 0.05 0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 15 1 0.24 -0.27 0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 16 1 -0.10 -0.34 -0.27 0.07 0.15 0.14 0.04 0.07 0.08 17 6 0.04 -0.01 0.04 0.05 -0.06 0.02 0.02 0.00 0.02 18 1 -0.29 -0.12 -0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 19 1 -0.23 0.33 -0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1491.2245 1600.3690 1761.1614 Red. masses -- 9.7026 8.6316 9.9170 Frc consts -- 12.7123 13.0251 18.1230 IR Inten -- 233.3532 50.8580 3.2590 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.41 0.25 0.02 0.46 -0.01 0.00 -0.02 -0.01 2 6 0.00 -0.22 -0.10 0.05 -0.43 0.05 0.04 -0.05 0.03 3 6 0.21 -0.11 0.22 -0.16 0.22 -0.26 -0.01 -0.01 -0.01 4 6 -0.26 -0.06 -0.51 0.13 -0.21 0.28 0.01 0.00 0.02 5 1 -0.06 0.01 0.09 -0.18 -0.20 -0.21 0.00 0.00 0.03 6 1 -0.07 0.00 0.07 -0.13 -0.15 -0.28 -0.01 -0.01 0.00 7 1 0.09 -0.15 0.24 0.01 -0.16 -0.07 -0.04 0.02 -0.04 8 1 -0.07 -0.28 0.12 -0.13 -0.02 -0.12 -0.06 0.12 -0.03 9 8 -0.09 -0.07 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.01 -0.01 -0.01 -0.03 -0.02 -0.17 0.01 -0.17 13 6 0.02 0.02 0.07 -0.02 -0.01 -0.03 -0.15 0.63 0.15 14 6 -0.01 -0.01 -0.02 -0.02 0.06 0.01 0.13 -0.49 -0.11 15 1 0.01 -0.05 0.01 0.03 0.00 0.03 -0.11 -0.15 -0.19 16 1 0.01 0.07 0.01 -0.05 0.00 -0.04 0.19 -0.14 0.14 17 6 -0.02 0.02 -0.02 0.04 -0.02 0.03 0.12 -0.05 0.10 18 1 0.02 0.03 0.03 0.01 -0.04 -0.03 0.03 -0.08 -0.01 19 1 0.00 -0.02 0.01 0.00 0.02 0.02 0.06 0.02 0.07 43 44 45 A A A Frequencies -- 1767.6411 2723.0429 2728.1416 Red. masses -- 9.8020 1.0945 1.0950 Frc consts -- 18.0449 4.7818 4.8015 IR Inten -- 3.6701 37.0287 40.8711 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.03 0.06 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 0.03 6 1 0.01 0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 7 1 0.07 -0.09 0.03 0.04 0.08 0.13 0.00 0.00 0.00 8 1 -0.04 0.01 -0.03 0.01 0.01 0.01 -0.06 -0.07 -0.08 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.48 -0.24 0.38 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 -0.17 -0.03 0.01 0.00 0.01 -0.06 0.00 -0.06 15 1 -0.07 -0.02 -0.08 -0.03 -0.04 -0.05 0.26 0.40 0.47 16 1 0.07 -0.05 0.05 -0.05 0.04 -0.04 0.50 -0.40 0.33 17 6 -0.39 0.18 -0.31 0.00 0.08 0.04 0.00 0.01 0.00 18 1 -0.09 0.27 0.03 0.31 -0.65 -0.02 0.03 -0.07 0.00 19 1 -0.11 -0.17 -0.20 -0.30 -0.32 -0.48 -0.03 -0.04 -0.05 46 47 48 A A A Frequencies -- 2736.1180 2743.3532 2753.0356 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.1855 23.7581 127.2391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 2 6 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 3 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 5 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 6 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 7 1 0.26 0.49 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 8 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 -0.01 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 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 15 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 16 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.06 0.05 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 19 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0446 2779.5130 2788.2665 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3795 220.5286 122.7423 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 5 1 -0.10 0.10 -0.16 0.01 -0.01 0.01 0.02 -0.02 0.04 6 1 -0.05 0.94 -0.03 0.01 -0.13 0.00 0.00 -0.08 0.00 7 1 0.04 0.07 0.11 -0.01 -0.02 -0.04 -0.01 -0.02 -0.03 8 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 0.03 0.04 0.05 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 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 6 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 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.01 -0.05 -0.01 15 1 0.01 0.01 0.01 -0.15 -0.18 -0.24 0.28 0.35 0.47 16 1 -0.02 0.02 -0.01 0.22 -0.16 0.16 -0.43 0.30 -0.30 17 6 0.01 0.00 0.01 0.04 -0.02 0.04 0.02 -0.01 0.02 18 1 -0.04 0.11 0.01 -0.23 0.54 0.04 -0.12 0.28 0.02 19 1 -0.05 -0.07 -0.09 -0.28 -0.35 -0.47 -0.14 -0.18 -0.24 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.083891638.210941927.20017 X 0.99027 -0.11578 0.07725 Y 0.11427 0.99317 0.02377 Z -0.07947 -0.01471 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29550 1.10165 0.93646 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.1 (Joules/Mol) 82.37000 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.82 140.43 211.06 260.78 319.66 (Kelvin) 363.75 426.66 471.73 481.98 577.62 615.02 655.09 706.41 791.47 858.68 868.63 1037.31 1121.25 1184.99 1209.64 1231.75 1319.08 1362.74 1366.69 1410.76 1423.51 1479.87 1495.77 1638.23 1649.10 1680.57 1701.59 1789.77 1878.85 1911.92 1934.46 1972.75 2063.17 2145.54 2302.57 2533.92 2543.24 3917.85 3925.18 3936.66 3947.07 3961.00 3986.91 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151998 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.671 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115953D-43 -43.935718 -101.165730 Total V=0 0.276591D+17 16.441838 37.858731 Vib (Bot) 0.180420D-57 -57.743716 -132.959819 Vib (Bot) 1 0.387047D+01 0.587764 1.353376 Vib (Bot) 2 0.210362D+01 0.322967 0.743659 Vib (Bot) 3 0.138356D+01 0.140997 0.324659 Vib (Bot) 4 0.110765D+01 0.044403 0.102243 Vib (Bot) 5 0.889489D+00 -0.050859 -0.117108 Vib (Bot) 6 0.770948D+00 -0.112975 -0.260134 Vib (Bot) 7 0.642553D+00 -0.192091 -0.442307 Vib (Bot) 8 0.570620D+00 -0.243653 -0.561032 Vib (Bot) 9 0.556036D+00 -0.254897 -0.586923 Vib (Bot) 10 0.443487D+00 -0.353119 -0.813087 Vib (Bot) 11 0.408416D+00 -0.388897 -0.895468 Vib (Bot) 12 0.375009D+00 -0.425958 -0.980805 Vib (Bot) 13 0.337413D+00 -0.471838 -1.086448 Vib (Bot) 14 0.285253D+00 -0.544769 -1.254377 Vib (Bot) 15 0.251013D+00 -0.600303 -1.382249 Vib (Bot) 16 0.246378D+00 -0.608398 -1.400888 Vib (V=0) 0.430369D+03 2.633841 6.064642 Vib (V=0) 1 0.440263D+01 0.643713 1.482203 Vib (V=0) 2 0.266222D+01 0.425245 0.979162 Vib (V=0) 3 0.197113D+01 0.294716 0.678609 Vib (V=0) 4 0.171528D+01 0.234334 0.539573 Vib (V=0) 5 0.152039D+01 0.181954 0.418965 Vib (V=0) 6 0.141889D+01 0.151949 0.349876 Vib (V=0) 7 0.131417D+01 0.118652 0.273206 Vib (V=0) 8 0.125869D+01 0.099918 0.230070 Vib (V=0) 9 0.124778D+01 0.096138 0.221366 Vib (V=0) 10 0.116834D+01 0.067570 0.155585 Vib (V=0) 11 0.114560D+01 0.059034 0.135932 Vib (V=0) 12 0.112501D+01 0.051155 0.117788 Vib (V=0) 13 0.110320D+01 0.042653 0.098213 Vib (V=0) 14 0.107565D+01 0.031670 0.072922 Vib (V=0) 15 0.105947D+01 0.025089 0.057770 Vib (V=0) 16 0.105741D+01 0.024242 0.055819 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750729D+06 5.875483 13.528800 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000532 -0.000008903 0.000000593 2 6 0.000002003 0.000009620 -0.000000690 3 6 -0.000002969 0.000003003 -0.000006701 4 6 -0.000000681 -0.000001534 0.000003020 5 1 0.000001232 -0.000000627 -0.000000829 6 1 0.000001119 -0.000000405 0.000000590 7 1 0.000000868 0.000002089 -0.000001098 8 1 0.000000338 0.000001030 0.000000150 9 8 -0.000010000 -0.000012540 -0.000001449 10 8 -0.000001650 0.000000741 0.000002298 11 16 0.000008476 0.000006864 0.000005392 12 6 0.000003085 -0.000000731 -0.000000035 13 6 0.000002059 0.000002993 -0.000004328 14 6 -0.000002005 -0.000001202 0.000001585 15 1 0.000000199 0.000000108 -0.000000131 16 1 -0.000000171 0.000000000 0.000000087 17 6 -0.000001352 -0.000000526 0.000001626 18 1 -0.000000181 -0.000000011 0.000000118 19 1 0.000000163 0.000000031 -0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012540 RMS 0.000003589 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012731 RMS 0.000002747 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 --- -0.07498 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04214 0.04429 0.04713 Eigenvalues --- 0.05446 0.07219 0.07904 0.08496 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18493 0.22374 0.25907 0.26452 0.26828 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28527 0.36633 0.37091 0.39171 0.44804 Eigenvalues --- 0.50192 0.53859 0.62497 0.75610 0.76645 Eigenvalues --- 0.81667 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D2 R2 1 -0.76460 0.23254 -0.18913 0.18348 -0.16938 D4 R6 R1 D17 D10 1 0.16461 0.16227 0.15560 -0.15018 -0.14113 Angle between quadratic step and forces= 76.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 0.00001 0.00000 0.00000 0.00000 2.62153 R2 2.66452 0.00000 0.00000 0.00002 0.00002 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R5 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R6 2.63215 0.00000 0.00000 -0.00001 -0.00001 2.63214 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 3.62412 -0.00001 0.00000 0.00013 0.00013 3.62425 R9 2.81133 0.00000 0.00000 -0.00001 -0.00001 2.81132 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.78078 0.00001 0.00000 0.00001 0.00001 2.78079 R12 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R13 2.80998 0.00000 0.00000 0.00000 0.00000 2.80997 R14 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R15 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A1 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A2 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A3 2.08357 0.00000 0.00000 -0.00001 -0.00001 2.08356 A4 2.10211 0.00000 0.00000 0.00002 0.00002 2.10212 A5 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A6 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A7 2.11131 0.00000 0.00000 0.00003 0.00003 2.11134 A8 1.67348 -0.00001 0.00000 -0.00008 -0.00008 1.67340 A9 2.08647 0.00000 0.00000 0.00000 0.00000 2.08647 A10 1.66843 0.00000 0.00000 -0.00002 -0.00002 1.66841 A11 2.04580 0.00000 0.00000 -0.00001 -0.00001 2.04579 A12 1.63233 0.00000 0.00000 0.00002 0.00002 1.63235 A13 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A14 2.10178 0.00000 0.00000 -0.00002 -0.00002 2.10176 A15 2.11116 0.00000 0.00000 0.00001 0.00001 2.11117 A16 2.09583 -0.00001 0.00000 0.00000 0.00000 2.09583 A17 2.28108 0.00000 0.00000 0.00000 0.00000 2.28108 A18 2.01005 0.00000 0.00000 0.00002 0.00002 2.01007 A19 2.10676 0.00000 0.00000 -0.00001 -0.00001 2.10675 A20 2.16631 0.00000 0.00000 -0.00001 -0.00001 2.16630 A21 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A22 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A23 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A24 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A27 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A28 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A29 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 D1 -3.04093 0.00000 0.00000 -0.00002 -0.00002 -3.04095 D2 0.49161 0.00000 0.00000 -0.00005 -0.00005 0.49156 D3 -0.02872 0.00000 0.00000 -0.00004 -0.00004 -0.02877 D4 -2.77936 0.00000 0.00000 -0.00008 -0.00008 -2.77944 D5 0.02229 0.00000 0.00000 0.00004 0.00004 0.02233 D6 3.00284 0.00000 0.00000 0.00000 0.00000 3.00284 D7 -2.99138 0.00000 0.00000 0.00007 0.00007 -2.99131 D8 -0.01082 0.00000 0.00000 0.00002 0.00002 -0.01080 D9 -0.47625 0.00000 0.00000 0.00000 0.00000 -0.47625 D10 2.64971 0.00000 0.00000 -0.00008 -0.00008 2.64963 D11 3.04039 0.00000 0.00000 -0.00004 -0.00004 3.04035 D12 -0.11683 0.00000 0.00000 -0.00012 -0.00012 -0.11695 D13 2.91664 0.00000 0.00000 -0.00007 -0.00007 2.91657 D14 -0.06301 0.00000 0.00000 -0.00002 -0.00002 -0.06303 D15 1.16879 0.00000 0.00000 0.00000 0.00000 1.16880 D16 -1.81085 0.00000 0.00000 0.00005 0.00005 -1.81080 D17 -0.53184 0.00000 0.00000 0.00002 0.00002 -0.53181 D18 2.77170 0.00000 0.00000 0.00007 0.00007 2.77177 D19 -1.12024 0.00000 0.00000 -0.00013 -0.00013 -1.12037 D20 3.03370 0.00000 0.00000 -0.00015 -0.00015 3.03355 D21 0.97764 0.00000 0.00000 -0.00014 -0.00014 0.97750 D22 0.51202 0.00000 0.00000 -0.00007 -0.00007 0.51195 D23 -2.61747 0.00000 0.00000 -0.00001 -0.00001 -2.61748 D24 -2.92513 0.00000 0.00000 0.00002 0.00002 -2.92510 D25 0.22856 0.00000 0.00000 0.00009 0.00009 0.22865 D26 -1.21235 0.00001 0.00000 0.00001 0.00001 -1.21234 D27 1.94134 0.00001 0.00000 0.00007 0.00007 1.94142 D28 -1.84517 0.00001 0.00000 0.00023 0.00023 -1.84495 D29 -0.01300 0.00000 0.00000 0.00006 0.00006 -0.01294 D30 -3.13862 0.00000 0.00000 0.00014 0.00014 -3.13848 D31 3.11603 0.00000 0.00000 -0.00001 -0.00001 3.11602 D32 -0.00959 0.00000 0.00000 0.00008 0.00008 -0.00952 D33 3.12221 0.00000 0.00000 -0.00004 -0.00004 3.12218 D34 -0.02148 0.00000 0.00000 -0.00005 -0.00005 -0.02153 D35 -0.00615 0.00000 0.00000 0.00003 0.00003 -0.00612 D36 3.13334 0.00000 0.00000 0.00002 0.00002 3.13336 D37 0.01979 0.00000 0.00000 0.00006 0.00006 0.01985 D38 -3.13212 0.00000 0.00000 0.00004 0.00004 -3.13208 D39 -3.13872 0.00000 0.00000 -0.00003 -0.00003 -3.13875 D40 -0.00745 0.00000 0.00000 -0.00005 -0.00005 -0.00750 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000257 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-1.475883D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9178 -DE/DX = 0.0 ! ! R9 R(3,12) 1.4877 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4715 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4263 -DE/DX = 0.0 ! ! R13 R(12,13) 1.487 -DE/DX = 0.0 ! ! R14 R(12,17) 1.34 -DE/DX = 0.0 ! ! R15 R(13,14) 1.3414 -DE/DX = 0.0 ! ! R16 R(14,15) 1.08 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0796 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.7075 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.5004 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.38 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.442 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.6327 -DE/DX = 0.0 ! ! A6 A(8,2,13) 116.2525 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.9694 -DE/DX = 0.0 ! ! A8 A(4,3,9) 95.8831 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.5457 -DE/DX = 0.0 ! ! A10 A(7,3,9) 95.594 -DE/DX = 0.0 ! ! A11 A(7,3,12) 117.2158 -DE/DX = 0.0 ! ! A12 A(9,3,12) 93.5257 -DE/DX = 0.0 ! ! A13 A(1,4,3) 117.9557 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.423 -DE/DX = 0.0 ! ! A15 A(3,4,6) 120.9605 -DE/DX = 0.0 ! ! A16 A(3,9,11) 120.0822 -DE/DX = 0.0 ! ! A17 A(9,11,10) 130.6962 -DE/DX = 0.0 ! ! A18 A(3,12,13) 115.1675 -DE/DX = 0.0 ! ! A19 A(3,12,17) 120.7082 -DE/DX = 0.0 ! ! A20 A(13,12,17) 124.1203 -DE/DX = 0.0 ! ! A21 A(2,13,12) 115.2467 -DE/DX = 0.0 ! ! A22 A(2,13,14) 121.4023 -DE/DX = 0.0 ! ! A23 A(12,13,14) 123.3445 -DE/DX = 0.0 ! ! A24 A(13,14,15) 123.2969 -DE/DX = 0.0 ! ! A25 A(13,14,16) 123.6917 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0091 -DE/DX = 0.0 ! ! A27 A(12,17,18) 123.4153 -DE/DX = 0.0 ! ! A28 A(12,17,19) 123.5075 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.0771 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -174.2327 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 28.1673 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -1.6458 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) -159.2458 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 1.2771 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 172.0503 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -171.3933 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -0.6201 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) -27.2873 -DE/DX = 0.0 ! ! D10 D(1,2,13,14) 151.8172 -DE/DX = 0.0 ! ! D11 D(8,2,13,12) 174.2016 -DE/DX = 0.0 ! ! D12 D(8,2,13,14) -6.6938 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 167.1112 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) -3.6101 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) 66.967 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) -103.7543 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) -30.472 -DE/DX = 0.0 ! ! D18 D(12,3,4,6) 158.8068 -DE/DX = 0.0 ! ! D19 D(4,3,9,11) -64.185 -DE/DX = 0.0 ! ! D20 D(7,3,9,11) 173.8181 -DE/DX = 0.0 ! ! D21 D(12,3,9,11) 56.0148 -DE/DX = 0.0 ! ! D22 D(4,3,12,13) 29.3366 -DE/DX = 0.0 ! ! D23 D(4,3,12,17) -149.9702 -DE/DX = 0.0 ! ! D24 D(7,3,12,13) -167.5974 -DE/DX = 0.0 ! ! D25 D(7,3,12,17) 13.0958 -DE/DX = 0.0 ! ! D26 D(9,3,12,13) -69.4623 -DE/DX = 0.0 ! ! D27 D(9,3,12,17) 111.2309 -DE/DX = 0.0 ! ! D28 D(3,9,11,10) -105.7206 -DE/DX = 0.0 ! ! D29 D(3,12,13,2) -0.7448 -DE/DX = 0.0 ! ! D30 D(3,12,13,14) -179.8298 -DE/DX = 0.0 ! ! D31 D(17,12,13,2) 178.5353 -DE/DX = 0.0 ! ! D32 D(17,12,13,14) -0.5497 -DE/DX = 0.0 ! ! D33 D(3,12,17,18) 178.8895 -DE/DX = 0.0 ! ! D34 D(3,12,17,19) -1.2308 -DE/DX = 0.0 ! ! D35 D(13,12,17,18) -0.3526 -DE/DX = 0.0 ! ! D36 D(13,12,17,19) 179.5271 -DE/DX = 0.0 ! ! D37 D(2,13,14,15) 1.134 -DE/DX = 0.0 ! ! D38 D(2,13,14,16) -179.4575 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) -179.8356 -DE/DX = 0.0 ! ! 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A. LINCOLN Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 17:01:16 2017.