Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8288. 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=6 Will use up to 6 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\ext_endo_tspm6.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 -1.90928 1.47679 0. C -2.29346 2.68271 -0.53636 C -3.1637 0.32298 -1.70054 C -2.35737 0.25737 -0.58695 H -1.16851 1.43128 0.80085 H -1.94416 -0.68503 -0.24077 H -3.37269 -0.56225 -2.30384 H -1.87609 3.61593 -0.15464 O -1.77914 1.05597 -2.93038 O 0.30713 2.41004 -2.12428 S -1.04592 2.2506 -2.54059 C -4.01136 1.51954 -1.94493 C -3.50688 2.79565 -1.36951 C -4.10469 3.98013 -1.57072 H -3.74828 4.90575 -1.14515 H -4.99741 4.10654 -2.16417 C -5.16269 1.41139 -2.62284 H -5.83074 2.24179 -2.80279 H -5.52001 0.48243 -3.04387 Add virtual bond connecting atoms O9 and C3 Dist= 3.76D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3746 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4256 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0919 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0912 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4762 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3764 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0915 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.9917 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.4866 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0857 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4549 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4246 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.488 calculate D2E/DX2 analytically ! ! R14 R(12,17) 1.3404 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.342 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0794 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0808 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.1271 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8225 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.6579 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.4546 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 121.1354 calculate D2E/DX2 analytically ! ! A6 A(8,2,13) 116.5116 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.3797 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 96.3086 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.3574 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 95.18 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 116.9211 calculate D2E/DX2 analytically ! ! A12 A(9,3,12) 89.9229 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.4545 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 119.4447 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.4874 calculate D2E/DX2 analytically ! ! A16 A(3,9,11) 119.1504 calculate D2E/DX2 analytically ! ! A17 A(9,11,10) 130.4553 calculate D2E/DX2 analytically ! ! A18 A(3,12,13) 115.6833 calculate D2E/DX2 analytically ! ! A19 A(3,12,17) 120.5271 calculate D2E/DX2 analytically ! ! A20 A(13,12,17) 123.7777 calculate D2E/DX2 analytically ! ! A21 A(2,13,12) 115.5512 calculate D2E/DX2 analytically ! ! A22 A(2,13,14) 121.2192 calculate D2E/DX2 analytically ! ! A23 A(12,13,14) 123.2271 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 123.4179 calculate D2E/DX2 analytically ! ! A25 A(13,14,16) 123.6578 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 112.9206 calculate D2E/DX2 analytically ! ! A27 A(12,17,18) 123.5791 calculate D2E/DX2 analytically ! ! A28 A(12,17,19) 123.3925 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.0282 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -173.8989 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 22.3297 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -1.1861 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) -164.9575 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.6805 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 171.8379 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -172.1887 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -1.0314 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) -19.0956 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,14) 160.3445 calculate D2E/DX2 analytically ! ! D11 D(8,2,13,12) 176.5223 calculate D2E/DX2 analytically ! ! D12 D(8,2,13,14) -4.0375 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 167.7218 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) -3.2466 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) 67.7114 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) -103.257 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,1) -25.9111 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,6) 163.1205 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,11) -52.6716 calculate D2E/DX2 analytically ! ! D20 D(7,3,9,11) -175.0867 calculate D2E/DX2 analytically ! ! D21 D(12,3,9,11) 67.8806 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,13) 27.5224 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,17) -151.2667 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,13) -165.5206 calculate D2E/DX2 analytically ! ! D25 D(7,3,12,17) 15.6903 calculate D2E/DX2 analytically ! ! D26 D(9,3,12,13) -69.7483 calculate D2E/DX2 analytically ! ! D27 D(9,3,12,17) 111.4626 calculate D2E/DX2 analytically ! ! D28 D(3,9,11,10) 107.9625 calculate D2E/DX2 analytically ! ! D29 D(3,12,13,2) -5.0008 calculate D2E/DX2 analytically ! ! D30 D(3,12,13,14) 175.5715 calculate D2E/DX2 analytically ! ! D31 D(17,12,13,2) 173.7443 calculate D2E/DX2 analytically ! ! D32 D(17,12,13,14) -5.6833 calculate D2E/DX2 analytically ! ! D33 D(3,12,17,18) 178.0863 calculate D2E/DX2 analytically ! ! D34 D(3,12,17,19) -1.7349 calculate D2E/DX2 analytically ! ! D35 D(13,12,17,18) -0.6008 calculate D2E/DX2 analytically ! ! D36 D(13,12,17,19) 179.578 calculate D2E/DX2 analytically ! ! D37 D(2,13,14,15) -0.1609 calculate D2E/DX2 analytically ! ! D38 D(2,13,14,16) -179.4085 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,15) 179.2353 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,16) -0.0123 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 -1.909283 1.476793 0.000000 2 6 0 -2.293461 2.682709 -0.536364 3 6 0 -3.163698 0.322977 -1.700544 4 6 0 -2.357374 0.257365 -0.586947 5 1 0 -1.168511 1.431280 0.800849 6 1 0 -1.944156 -0.685031 -0.240770 7 1 0 -3.372687 -0.562249 -2.303843 8 1 0 -1.876086 3.615926 -0.154639 9 8 0 -1.779142 1.055973 -2.930383 10 8 0 0.307133 2.410044 -2.124282 11 16 0 -1.045921 2.250602 -2.540591 12 6 0 -4.011365 1.519540 -1.944925 13 6 0 -3.506880 2.795650 -1.369510 14 6 0 -4.104689 3.980133 -1.570721 15 1 0 -3.748283 4.905752 -1.145151 16 1 0 -4.997409 4.106542 -2.164171 17 6 0 -5.162687 1.411392 -2.622839 18 1 0 -5.830739 2.241789 -2.802788 19 1 0 -5.520007 0.482433 -3.043874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374595 0.000000 3 C 2.407633 2.771455 0.000000 4 C 1.425587 2.426713 1.376431 0.000000 5 H 1.091867 2.149355 3.386159 2.171969 0.000000 6 H 2.175470 3.398685 2.152743 1.085679 2.483016 7 H 3.406895 3.849476 1.091454 2.156469 4.297867 8 H 2.144972 1.091242 3.858922 3.420301 2.487227 9 O 2.963304 2.939748 1.991678 2.542404 3.799450 10 O 3.208743 3.059235 4.072109 3.754600 3.419341 11 S 2.792629 2.400000 2.984359 3.083768 3.442606 12 C 2.864142 2.507628 1.486615 2.484527 3.953338 13 C 2.483396 1.476236 2.518227 2.894246 3.469861 14 C 3.681533 2.456369 3.778506 4.228466 4.554354 15 H 4.055990 2.725628 4.653174 4.884027 4.744902 16 H 4.597362 3.462426 4.229989 4.926823 5.532525 17 C 4.179497 3.768565 2.455857 3.653275 5.260749 18 H 4.880436 4.224148 3.465529 4.572981 5.948066 19 H 4.826101 4.641058 2.717012 4.011159 5.883683 6 7 8 9 10 6 H 0.000000 7 H 2.512379 0.000000 8 H 4.302358 4.931130 0.000000 9 O 3.208168 2.355967 3.777236 0.000000 10 O 4.265608 4.733692 3.178064 2.614546 0.000000 11 S 3.835876 3.658144 2.871594 1.454885 1.424602 12 C 3.469529 2.206938 3.487029 2.483715 4.413003 13 C 3.978857 3.488047 2.192773 2.906524 3.907054 14 C 5.310407 4.659027 2.665447 3.975872 4.715483 15 H 5.943874 5.602024 2.479897 4.678180 4.861446 16 H 5.998416 4.945386 3.744540 4.500033 5.569368 17 C 4.519755 2.683490 4.664089 3.416033 5.582544 18 H 5.498703 3.762126 4.953809 4.223491 6.177552 19 H 4.691170 2.499998 5.607550 3.786278 6.206198 11 12 13 14 15 11 S 0.000000 12 C 3.111772 0.000000 13 C 2.779357 1.487973 0.000000 14 C 3.645269 2.490634 1.341962 0.000000 15 H 4.037305 3.489310 2.135683 1.079308 0.000000 16 H 4.381833 2.777216 2.138130 1.079403 1.799293 17 C 4.202238 1.340450 2.495736 2.970647 4.049031 18 H 4.792005 2.137216 2.785923 2.742094 3.765778 19 H 4.837061 2.135247 3.493873 4.050581 5.129318 16 17 18 19 16 H 0.000000 17 C 2.738892 0.000000 18 H 2.139994 1.080849 0.000000 19 H 3.765787 1.080700 1.802779 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 0.545550 -0.409043 1.751503 2 6 0 0.161372 0.796873 1.215139 3 6 0 -0.708865 -1.562859 0.050959 4 6 0 0.097459 -1.628471 1.164556 5 1 0 1.286322 -0.454556 2.552352 6 1 0 0.510677 -2.570867 1.510733 7 1 0 -0.917854 -2.448085 -0.552340 8 1 0 0.578747 1.730090 1.596864 9 8 0 0.675691 -0.829863 -1.178880 10 8 0 2.761966 0.524208 -0.372779 11 16 0 1.408912 0.364766 -0.789088 12 6 0 -1.556532 -0.366296 -0.193422 13 6 0 -1.052047 0.909814 0.381993 14 6 0 -1.649856 2.094297 0.180782 15 1 0 -1.293450 3.019916 0.606352 16 1 0 -2.542576 2.220706 -0.412668 17 6 0 -2.707854 -0.474444 -0.871336 18 1 0 -3.375906 0.355953 -1.051285 19 1 0 -3.065174 -1.403403 -1.292371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5284322 0.9364506 0.8597356 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0482564946 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) = 0.574437424712E-02 A.U. after 20 cycles NFock= 19 Conv=0.90D-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=1.41D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=9.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.32D-05 Max=8.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.57D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.90D-06 Max=8.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.92D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.07D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.08D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.39D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=4.27D-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 -- -1.17475 -1.11004 -1.07804 -1.01725 -0.99403 Alpha occ. eigenvalues -- -0.90287 -0.84713 -0.77312 -0.74641 -0.71975 Alpha occ. eigenvalues -- -0.63450 -0.61017 -0.60127 -0.58327 -0.54721 Alpha occ. eigenvalues -- -0.54333 -0.52790 -0.52355 -0.51337 -0.49288 Alpha occ. eigenvalues -- -0.47593 -0.45556 -0.44341 -0.43652 -0.42835 Alpha occ. eigenvalues -- -0.40418 -0.37686 -0.34955 -0.31557 Alpha virt. eigenvalues -- -0.03146 -0.01559 0.01464 0.02679 0.04656 Alpha virt. eigenvalues -- 0.08226 0.09993 0.13371 0.13582 0.14969 Alpha virt. eigenvalues -- 0.16406 0.17476 0.18788 0.19493 0.20425 Alpha virt. eigenvalues -- 0.20974 0.21129 0.21308 0.21741 0.22114 Alpha virt. eigenvalues -- 0.22273 0.22754 0.23442 0.27765 0.28760 Alpha virt. eigenvalues -- 0.29261 0.29895 0.32968 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.017991 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.320206 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.916232 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331006 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853294 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830844 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 0.853650 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.831415 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.614176 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.614963 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.820761 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996069 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 3.908493 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.396915 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839367 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838357 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.334040 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840541 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 0.841679 Mulliken charges: 1 1 C -0.017991 2 C -0.320206 3 C 0.083768 4 C -0.331006 5 H 0.146706 6 H 0.169156 7 H 0.146350 8 H 0.168585 9 O -0.614176 10 O -0.614963 11 S 1.179239 12 C 0.003931 13 C 0.091507 14 C -0.396915 15 H 0.160633 16 H 0.161643 17 C -0.334040 18 H 0.159459 19 H 0.158321 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.128715 2 C -0.151621 3 C 0.230118 4 C -0.161850 9 O -0.614176 10 O -0.614963 11 S 1.179239 12 C 0.003931 13 C 0.091507 14 C -0.074640 17 C -0.016261 APT charges: 1 1 C -0.017991 2 C -0.320206 3 C 0.083768 4 C -0.331006 5 H 0.146706 6 H 0.169156 7 H 0.146350 8 H 0.168585 9 O -0.614176 10 O -0.614963 11 S 1.179239 12 C 0.003931 13 C 0.091507 14 C -0.396915 15 H 0.160633 16 H 0.161643 17 C -0.334040 18 H 0.159459 19 H 0.158321 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.128715 2 C -0.151621 3 C 0.230118 4 C -0.161850 9 O -0.614176 10 O -0.614963 11 S 1.179239 12 C 0.003931 13 C 0.091507 14 C -0.074640 17 C -0.016261 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1487 Y= 0.3995 Z= -0.0146 Tot= 2.1855 N-N= 3.470482564946D+02 E-N=-6.223330749264D+02 KE=-3.449836881451D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.878 13.549 97.690 26.382 3.522 63.863 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 0.000012035 0.000017894 0.000007331 2 6 -0.001299961 0.000460421 0.002117722 3 6 -0.005983569 -0.003162822 0.005324562 4 6 -0.000002687 -0.000024894 0.000011894 5 1 -0.000008814 -0.000005096 -0.000000164 6 1 0.000009881 0.000007399 0.000000319 7 1 -0.000007182 0.000000487 -0.000012264 8 1 0.000005659 -0.000007282 -0.000010675 9 8 0.006002243 0.003179582 -0.005310410 10 8 -0.000010829 -0.000016044 0.000001707 11 16 0.001299412 -0.000438617 -0.002108344 12 6 -0.000002988 -0.000016185 -0.000003500 13 6 -0.000004628 -0.000008629 -0.000025243 14 6 0.000005593 0.000009261 0.000011581 15 1 -0.000003127 -0.000000992 -0.000000316 16 1 -0.000002439 0.000001460 -0.000000673 17 6 -0.000008041 0.000013144 -0.000003392 18 1 0.000003061 -0.000002652 -0.000002556 19 1 -0.000003619 -0.000006436 0.000002420 ------------------------------------------------------------------- Cartesian Forces: Max 0.006002243 RMS 0.001681745 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010651160 RMS 0.001523662 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 --- -0.03154 0.00195 0.00848 0.01064 0.01163 Eigenvalues --- 0.01707 0.01838 0.01940 0.01969 0.02077 Eigenvalues --- 0.02400 0.02870 0.03977 0.04412 0.04535 Eigenvalues --- 0.04829 0.06862 0.07810 0.08526 0.08537 Eigenvalues --- 0.08646 0.10176 0.10494 0.10684 0.10798 Eigenvalues --- 0.10954 0.13859 0.14207 0.14832 0.15635 Eigenvalues --- 0.17896 0.19372 0.25986 0.26297 0.26849 Eigenvalues --- 0.26935 0.27215 0.27906 0.27944 0.28097 Eigenvalues --- 0.29127 0.36908 0.37848 0.39010 0.45721 Eigenvalues --- 0.49725 0.56717 0.60169 0.72357 0.75610 Eigenvalues --- 0.77075 Eigenvectors required to have negative eigenvalues: R8 D2 D9 D17 D22 1 -0.77005 0.21167 -0.20733 -0.18677 0.17572 D4 D10 R11 D18 D23 1 0.17410 -0.16622 0.15901 -0.15045 0.13775 RFO step: Lambda0=2.470449270D-03 Lambda=-7.35600119D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04287748 RMS(Int)= 0.00106580 Iteration 2 RMS(Cart)= 0.00144014 RMS(Int)= 0.00045185 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00045184 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59761 0.00005 0.00000 0.02690 0.02696 2.62457 R2 2.69397 0.00042 0.00000 -0.02913 -0.02909 2.66488 R3 2.06333 -0.00001 0.00000 0.00051 0.00051 2.06384 R4 2.06215 -0.00001 0.00000 0.00054 0.00054 2.06269 R5 2.78968 0.00015 0.00000 0.00269 0.00275 2.79243 R6 2.60108 0.00038 0.00000 0.02596 0.02594 2.62702 R7 2.06255 0.00001 0.00000 0.00023 0.00023 2.06278 R8 3.76373 0.01065 0.00000 -0.13720 -0.13720 3.62652 R9 2.80930 0.00029 0.00000 0.00551 0.00541 2.81471 R10 2.05164 0.00000 0.00000 -0.00081 -0.00081 2.05083 R11 2.74933 -0.00029 0.00000 0.03468 0.03468 2.78401 R12 2.69211 -0.00001 0.00000 0.01049 0.01049 2.70260 R13 2.81186 0.00039 0.00000 -0.00003 -0.00007 2.81179 R14 2.53308 0.00001 0.00000 -0.00147 -0.00147 2.53162 R15 2.53594 0.00001 0.00000 -0.00120 -0.00120 2.53474 R16 2.03960 0.00000 0.00000 -0.00012 -0.00012 2.03948 R17 2.03978 0.00000 0.00000 -0.00031 -0.00031 2.03946 R18 2.04251 0.00000 0.00000 0.00073 0.00073 2.04324 R19 2.04223 0.00001 0.00000 0.00025 0.00025 2.04248 A1 2.09661 0.00017 0.00000 -0.00603 -0.00698 2.08963 A2 2.10875 -0.00003 0.00000 -0.00846 -0.00804 2.10072 A3 2.07097 -0.00008 0.00000 0.01283 0.01323 2.08420 A4 2.10233 0.00021 0.00000 -0.00918 -0.01034 2.09199 A5 2.11421 -0.00033 0.00000 -0.01636 -0.01865 2.09557 A6 2.03351 0.00018 0.00000 0.00065 -0.00075 2.03276 A7 2.11848 0.00042 0.00000 -0.00273 -0.00298 2.11550 A8 1.68090 0.00170 0.00000 0.02781 0.02811 1.70901 A9 2.10063 -0.00095 0.00000 -0.01683 -0.01837 2.08226 A10 1.66120 -0.00244 0.00000 0.00757 0.00743 1.66863 A11 2.04066 0.00034 0.00000 0.00595 0.00569 2.04634 A12 1.56945 0.00155 0.00000 0.02315 0.02349 1.59295 A13 2.06742 0.00054 0.00000 -0.00890 -0.00991 2.05751 A14 2.08470 -0.00010 0.00000 0.01448 0.01495 2.09966 A15 2.12036 -0.00035 0.00000 -0.00685 -0.00637 2.11399 A16 2.07957 0.00683 0.00000 0.00736 0.00736 2.08693 A17 2.27687 -0.00004 0.00000 -0.03604 -0.03604 2.24083 A18 2.01905 0.00049 0.00000 -0.00816 -0.00915 2.00990 A19 2.10360 -0.00022 0.00000 0.00244 0.00293 2.10653 A20 2.16033 -0.00028 0.00000 0.00580 0.00629 2.16662 A21 2.01675 0.00014 0.00000 -0.00757 -0.00843 2.00832 A22 2.11567 -0.00009 0.00000 0.00545 0.00588 2.12156 A23 2.15072 -0.00006 0.00000 0.00216 0.00258 2.15330 A24 2.15405 0.00000 0.00000 -0.00019 -0.00019 2.15385 A25 2.15824 0.00000 0.00000 0.00029 0.00029 2.15852 A26 1.97084 0.00000 0.00000 -0.00010 -0.00010 1.97074 A27 2.15686 0.00000 0.00000 -0.00140 -0.00140 2.15546 A28 2.15360 0.00000 0.00000 0.00122 0.00122 2.15482 A29 1.97271 0.00000 0.00000 0.00018 0.00018 1.97290 D1 -3.03511 -0.00022 0.00000 -0.00748 -0.00711 -3.04222 D2 0.38973 -0.00051 0.00000 0.09645 0.09617 0.48590 D3 -0.02070 0.00030 0.00000 -0.02193 -0.02155 -0.04225 D4 -2.87905 0.00002 0.00000 0.08200 0.08173 -2.79732 D5 0.01188 0.00036 0.00000 -0.00470 -0.00475 0.00713 D6 2.99914 0.00100 0.00000 -0.01446 -0.01460 2.98454 D7 -3.00526 -0.00016 0.00000 0.01094 0.01107 -2.99419 D8 -0.01800 0.00048 0.00000 0.00118 0.00122 -0.01678 D9 -0.33328 0.00056 0.00000 -0.09502 -0.09466 -0.42794 D10 2.79854 0.00012 0.00000 -0.08970 -0.08941 2.70913 D11 3.08090 0.00027 0.00000 0.00639 0.00660 3.08750 D12 -0.07047 -0.00017 0.00000 0.01172 0.01185 -0.05862 D13 2.92730 0.00089 0.00000 -0.01508 -0.01518 2.91212 D14 -0.05666 0.00021 0.00000 -0.00708 -0.00721 -0.06387 D15 1.18179 0.00263 0.00000 -0.04127 -0.04139 1.14040 D16 -1.80217 0.00195 0.00000 -0.03327 -0.03342 -1.83560 D17 -0.45223 -0.00005 0.00000 -0.08234 -0.08207 -0.53430 D18 2.84699 -0.00073 0.00000 -0.07434 -0.07410 2.77289 D19 -0.91929 0.00049 0.00000 0.03053 0.03078 -0.88852 D20 -3.05584 0.00023 0.00000 0.02696 0.02690 -3.02894 D21 1.18474 -0.00016 0.00000 0.01830 0.01811 1.20285 D22 0.48036 0.00010 0.00000 0.07707 0.07679 0.55715 D23 -2.64010 0.00055 0.00000 0.07306 0.07292 -2.56718 D24 -2.88888 -0.00079 0.00000 0.01174 0.01153 -2.87735 D25 0.27385 -0.00033 0.00000 0.00773 0.00766 0.28150 D26 -1.21734 -0.00272 0.00000 0.03235 0.03239 -1.18495 D27 1.94539 -0.00226 0.00000 0.02833 0.02851 1.97390 D28 1.88430 -0.00001 0.00000 -0.03504 -0.03504 1.84926 D29 -0.08728 -0.00048 0.00000 0.01030 0.01045 -0.07683 D30 3.06430 -0.00003 0.00000 0.00484 0.00508 3.06938 D31 3.03241 -0.00095 0.00000 0.01441 0.01442 3.04683 D32 -0.09919 -0.00050 0.00000 0.00895 0.00905 -0.09014 D33 3.10819 -0.00024 0.00000 0.00251 0.00244 3.11063 D34 -0.03028 -0.00024 0.00000 0.00309 0.00303 -0.02725 D35 -0.01049 0.00025 0.00000 -0.00167 -0.00160 -0.01209 D36 3.13423 0.00025 0.00000 -0.00108 -0.00101 3.13321 D37 -0.00281 0.00024 0.00000 -0.00525 -0.00522 -0.00802 D38 -3.13127 0.00024 0.00000 -0.00459 -0.00456 -3.13583 D39 3.12825 -0.00024 0.00000 0.00044 0.00041 3.12866 D40 -0.00022 -0.00024 0.00000 0.00110 0.00107 0.00086 Item Value Threshold Converged? Maximum Force 0.010651 0.000450 NO RMS Force 0.001524 0.000300 NO Maximum Displacement 0.147385 0.001800 NO RMS Displacement 0.043147 0.001200 NO Predicted change in Energy= 9.495449D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.912377 1.477213 -0.017788 2 6 0 -2.253193 2.686560 -0.609618 3 6 0 -3.130874 0.341107 -1.743928 4 6 0 -2.360927 0.268310 -0.588757 5 1 0 -1.194529 1.448081 0.804774 6 1 0 -1.984341 -0.682139 -0.224615 7 1 0 -3.328609 -0.545850 -2.348700 8 1 0 -1.831928 3.617397 -0.225544 9 8 0 -1.790712 1.067820 -2.909559 10 8 0 0.318885 2.347285 -2.046289 11 16 0 -1.036699 2.263410 -2.494286 12 6 0 -4.008953 1.524413 -1.961439 13 6 0 -3.501217 2.802029 -1.392354 14 6 0 -4.117806 3.981314 -1.560477 15 1 0 -3.756241 4.906407 -1.138287 16 1 0 -5.032271 4.103998 -2.120348 17 6 0 -5.174690 1.400973 -2.609934 18 1 0 -5.859198 2.222753 -2.768676 19 1 0 -5.529563 0.468541 -3.025665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388862 0.000000 3 C 2.398964 2.749206 0.000000 4 C 1.410194 2.420738 1.390158 0.000000 5 H 1.092137 2.157569 3.386843 2.166626 0.000000 6 H 2.170427 3.401270 2.160992 1.085251 2.494249 7 H 3.395827 3.824839 1.091577 2.167179 4.298192 8 H 2.151749 1.091529 3.837555 3.410007 2.484707 9 O 2.923139 2.850251 1.919073 2.520016 3.781045 10 O 3.138531 2.965589 4.002126 3.691603 3.350754 11 S 2.741890 2.282737 2.940044 3.060236 3.401980 12 C 2.859307 2.502138 1.489478 2.485567 3.946991 13 C 2.483743 1.477692 2.513343 2.892363 3.461409 14 C 3.676184 2.461159 3.776082 4.221050 4.534008 15 H 4.051509 2.732465 4.647564 4.874508 4.722062 16 H 4.588518 3.466224 4.232771 4.918776 5.508039 17 C 4.167459 3.766848 2.459769 3.644907 5.244438 18 H 4.868327 4.228465 3.469071 4.561776 5.926955 19 H 4.811317 4.635891 2.722645 4.002358 5.867220 6 7 8 9 10 6 H 0.000000 7 H 2.517413 0.000000 8 H 4.302237 4.907185 0.000000 9 O 3.210728 2.298613 3.702158 0.000000 10 O 4.219095 4.665393 3.091002 2.613937 0.000000 11 S 3.837407 3.628497 2.759141 1.473236 1.430155 12 C 3.461862 2.213330 3.483296 2.455198 4.406189 13 C 3.975419 3.486070 2.193808 2.869707 3.902256 14 C 5.299433 4.662546 2.672025 3.965329 4.752925 15 H 5.933487 5.601346 2.489503 4.662130 4.896961 16 H 5.982541 4.957388 3.750900 4.510979 5.632619 17 C 4.495268 2.695622 4.666038 3.413513 5.602907 18 H 5.470390 3.774311 4.963008 4.231583 6.221420 19 H 4.662461 2.516241 5.606110 3.788353 6.220386 11 12 13 14 15 11 S 0.000000 12 C 3.108751 0.000000 13 C 2.752856 1.487937 0.000000 14 C 3.649166 2.491783 1.341328 0.000000 15 H 4.027416 3.489889 2.134946 1.079245 0.000000 16 H 4.414996 2.779693 2.137575 1.079237 1.799043 17 C 4.228492 1.339674 2.499194 2.979349 4.057808 18 H 4.830470 2.136052 2.791039 2.754038 3.779232 19 H 4.867211 2.135345 3.496721 4.059484 5.138241 16 17 18 19 16 H 0.000000 17 C 2.750695 0.000000 18 H 2.154813 1.081236 0.000000 19 H 3.779345 1.080832 1.803320 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 0.575974 -0.365597 1.724071 2 6 0 0.213171 0.827400 1.112457 3 6 0 -0.667217 -1.549862 0.048654 4 6 0 0.126303 -1.590557 1.189360 5 1 0 1.310375 -0.370520 2.532398 6 1 0 0.518121 -2.529553 1.566899 7 1 0 -0.869529 -2.451721 -0.532087 8 1 0 0.634168 1.769961 1.467104 9 8 0 0.643141 -0.838801 -1.159730 10 8 0 2.758728 0.476542 -0.368001 11 16 0 1.395198 0.371798 -0.786523 12 6 0 -1.559438 -0.378794 -0.177369 13 6 0 -1.051213 0.915291 0.352732 14 6 0 -1.680983 2.085538 0.170878 15 1 0 -1.318859 3.022735 0.564958 16 1 0 -2.607483 2.188311 -0.372987 17 6 0 -2.736848 -0.526073 -0.799254 18 1 0 -3.431314 0.286438 -0.962395 19 1 0 -3.092090 -1.470409 -1.186851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5693585 0.9449888 0.8594866 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 348.1088265161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\ext_endo_tspm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.009956 -0.005925 -0.002773 Ang= 1.37 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) = 0.636778357972E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000389187 -0.003942909 0.000960808 2 6 0.000812836 0.002390258 -0.002304354 3 6 0.000314799 0.001020462 -0.003454558 4 6 0.002276704 0.001052785 0.002514854 5 1 -0.000208635 -0.000013636 0.000151515 6 1 -0.000174306 -0.000032592 0.000206146 7 1 -0.000120327 -0.000166964 -0.000011239 8 1 -0.000191888 0.000284589 0.000519761 9 8 -0.002786746 -0.003415064 0.000211771 10 8 0.000489273 0.000036112 0.000329429 11 16 0.000544759 0.002536335 0.000918158 12 6 -0.000670747 0.000106521 -0.000065087 13 6 -0.000820954 0.000220870 0.000000540 14 6 0.000045212 -0.000160551 0.000013515 15 1 0.000003828 0.000009413 0.000011165 16 1 0.000010220 0.000005502 -0.000048659 17 6 0.000071764 0.000064708 0.000066190 18 1 0.000016481 0.000004651 -0.000032380 19 1 -0.000001460 -0.000000491 0.000012426 ------------------------------------------------------------------- Cartesian Forces: Max 0.003942909 RMS 0.001208134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003121456 RMS 0.000690954 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 --- -0.04955 0.00195 0.00877 0.01075 0.01267 Eigenvalues --- 0.01713 0.01834 0.01939 0.01975 0.02070 Eigenvalues --- 0.02396 0.02868 0.04160 0.04414 0.04560 Eigenvalues --- 0.04835 0.06869 0.07792 0.08526 0.08536 Eigenvalues --- 0.08645 0.10160 0.10476 0.10683 0.10797 Eigenvalues --- 0.10929 0.13840 0.14201 0.14830 0.15622 Eigenvalues --- 0.17891 0.19361 0.25986 0.26289 0.26849 Eigenvalues --- 0.26934 0.27207 0.27885 0.27944 0.28096 Eigenvalues --- 0.28903 0.36890 0.37825 0.39008 0.45719 Eigenvalues --- 0.49722 0.56684 0.60144 0.72234 0.75609 Eigenvalues --- 0.77066 Eigenvectors required to have negative eigenvalues: R8 D2 D9 R11 D4 1 0.76703 -0.20600 0.20006 -0.18379 -0.17472 D17 D10 D22 D18 R2 1 0.17052 0.16118 -0.16082 0.14523 0.14066 RFO step: Lambda0=3.004119470D-04 Lambda=-1.21575300D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01197423 RMS(Int)= 0.00007009 Iteration 2 RMS(Cart)= 0.00010123 RMS(Int)= 0.00002795 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62457 0.00312 0.00000 -0.00263 -0.00262 2.62195 R2 2.66488 -0.00149 0.00000 0.00447 0.00447 2.66935 R3 2.06384 -0.00002 0.00000 -0.00037 -0.00037 2.06347 R4 2.06269 0.00035 0.00000 0.00032 0.00032 2.06301 R5 2.79243 0.00087 0.00000 0.00018 0.00019 2.79262 R6 2.62702 0.00277 0.00000 -0.00384 -0.00385 2.62317 R7 2.06278 0.00016 0.00000 -0.00004 -0.00004 2.06274 R8 3.62652 -0.00243 0.00000 0.05435 0.05435 3.68087 R9 2.81471 0.00044 0.00000 -0.00191 -0.00192 2.81279 R10 2.05083 0.00004 0.00000 0.00039 0.00039 2.05122 R11 2.78401 0.00297 0.00000 -0.00443 -0.00443 2.77958 R12 2.70260 0.00057 0.00000 -0.00131 -0.00131 2.70129 R13 2.81179 0.00020 0.00000 0.00011 0.00010 2.81190 R14 2.53162 -0.00010 0.00000 0.00039 0.00039 2.53201 R15 2.53474 -0.00015 0.00000 0.00018 0.00018 2.53492 R16 2.03948 0.00001 0.00000 0.00009 0.00009 2.03956 R17 2.03946 0.00002 0.00000 0.00014 0.00014 2.03960 R18 2.04324 0.00000 0.00000 -0.00015 -0.00015 2.04309 R19 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04247 A1 2.08963 -0.00018 0.00000 0.00189 0.00182 2.09145 A2 2.10072 0.00010 0.00000 0.00084 0.00087 2.10159 A3 2.08420 0.00008 0.00000 -0.00185 -0.00183 2.08237 A4 2.09199 0.00000 0.00000 0.00111 0.00111 2.09310 A5 2.09557 -0.00020 0.00000 0.00351 0.00342 2.09899 A6 2.03276 0.00004 0.00000 0.00036 0.00035 2.03311 A7 2.11550 -0.00016 0.00000 0.00019 0.00015 2.11565 A8 1.70901 -0.00021 0.00000 -0.00988 -0.00985 1.69916 A9 2.08226 0.00015 0.00000 0.00601 0.00588 2.08814 A10 1.66863 0.00045 0.00000 -0.00196 -0.00198 1.66665 A11 2.04634 0.00001 0.00000 -0.00078 -0.00081 2.04554 A12 1.59295 -0.00024 0.00000 -0.00621 -0.00617 1.58677 A13 2.05751 0.00001 0.00000 0.00374 0.00365 2.06116 A14 2.09966 -0.00010 0.00000 -0.00298 -0.00296 2.09670 A15 2.11399 0.00009 0.00000 0.00064 0.00066 2.11465 A16 2.08693 -0.00196 0.00000 -0.00741 -0.00741 2.07952 A17 2.24083 0.00007 0.00000 0.00514 0.00514 2.24598 A18 2.00990 -0.00010 0.00000 0.00291 0.00283 2.01273 A19 2.10653 0.00012 0.00000 -0.00089 -0.00085 2.10568 A20 2.16662 -0.00001 0.00000 -0.00203 -0.00199 2.16462 A21 2.00832 0.00020 0.00000 0.00307 0.00300 2.01132 A22 2.12156 -0.00005 0.00000 -0.00204 -0.00200 2.11955 A23 2.15330 -0.00015 0.00000 -0.00103 -0.00100 2.15230 A24 2.15385 0.00000 0.00000 0.00005 0.00005 2.15391 A25 2.15852 0.00000 0.00000 0.00000 0.00000 2.15853 A26 1.97074 0.00000 0.00000 -0.00005 -0.00005 1.97068 A27 2.15546 0.00001 0.00000 0.00039 0.00039 2.15585 A28 2.15482 -0.00001 0.00000 -0.00036 -0.00036 2.15446 A29 1.97290 0.00000 0.00000 -0.00003 -0.00003 1.97287 D1 -3.04222 -0.00024 0.00000 -0.00579 -0.00579 -3.04801 D2 0.48590 0.00024 0.00000 -0.02057 -0.02058 0.46531 D3 -0.04225 -0.00021 0.00000 0.00123 0.00124 -0.04101 D4 -2.79732 0.00027 0.00000 -0.01355 -0.01355 -2.81087 D5 0.00713 -0.00021 0.00000 -0.00338 -0.00337 0.00376 D6 2.98454 -0.00011 0.00000 0.00613 0.00612 2.99066 D7 -2.99419 -0.00024 0.00000 -0.01055 -0.01054 -3.00473 D8 -0.01678 -0.00015 0.00000 -0.00104 -0.00104 -0.01782 D9 -0.42794 -0.00025 0.00000 0.01984 0.01986 -0.40808 D10 2.70913 -0.00017 0.00000 0.01891 0.01892 2.72805 D11 3.08750 0.00021 0.00000 0.00542 0.00542 3.09292 D12 -0.05862 0.00030 0.00000 0.00448 0.00448 -0.05414 D13 2.91212 -0.00005 0.00000 0.00546 0.00546 2.91758 D14 -0.06387 -0.00012 0.00000 -0.00378 -0.00378 -0.06766 D15 1.14040 -0.00041 0.00000 0.01415 0.01414 1.15454 D16 -1.83560 -0.00049 0.00000 0.00492 0.00490 -1.83070 D17 -0.53430 -0.00004 0.00000 0.02590 0.02593 -0.50837 D18 2.77289 -0.00012 0.00000 0.01667 0.01669 2.78958 D19 -0.88852 -0.00032 0.00000 -0.01246 -0.01244 -0.90096 D20 -3.02894 -0.00022 0.00000 -0.01017 -0.01018 -3.03912 D21 1.20285 -0.00023 0.00000 -0.00848 -0.00849 1.19436 D22 0.55715 0.00007 0.00000 -0.02497 -0.02500 0.53215 D23 -2.56718 0.00000 0.00000 -0.02443 -0.02445 -2.59164 D24 -2.87735 0.00005 0.00000 -0.00522 -0.00523 -2.88257 D25 0.28150 -0.00002 0.00000 -0.00468 -0.00468 0.27682 D26 -1.18495 0.00043 0.00000 -0.01074 -0.01073 -1.19568 D27 1.97390 0.00036 0.00000 -0.01020 -0.01019 1.96372 D28 1.84926 -0.00033 0.00000 0.00689 0.00689 1.85615 D29 -0.07683 0.00011 0.00000 0.00222 0.00222 -0.07461 D30 3.06938 0.00002 0.00000 0.00318 0.00319 3.07257 D31 3.04683 0.00019 0.00000 0.00168 0.00167 3.04851 D32 -0.09014 0.00010 0.00000 0.00263 0.00263 -0.08751 D33 3.11063 0.00007 0.00000 0.00046 0.00046 3.11109 D34 -0.02725 0.00005 0.00000 -0.00019 -0.00019 -0.02744 D35 -0.01209 -0.00001 0.00000 0.00100 0.00100 -0.01109 D36 3.13321 -0.00003 0.00000 0.00035 0.00035 3.13357 D37 -0.00802 -0.00005 0.00000 0.00103 0.00103 -0.00699 D38 -3.13583 -0.00009 0.00000 0.00042 0.00042 -3.13540 D39 3.12866 0.00004 0.00000 0.00003 0.00002 3.12868 D40 0.00086 0.00001 0.00000 -0.00058 -0.00058 0.00027 Item Value Threshold Converged? Maximum Force 0.003121 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.037498 0.001800 NO RMS Displacement 0.011991 0.001200 NO Predicted change in Energy= 9.019682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.909103 1.476165 -0.014160 2 6 0 -2.260315 2.686611 -0.594298 3 6 0 -3.142024 0.335120 -1.730841 4 6 0 -2.357794 0.265711 -0.587579 5 1 0 -1.188257 1.444526 0.805425 6 1 0 -1.975080 -0.683419 -0.225774 7 1 0 -3.344185 -0.552607 -2.332972 8 1 0 -1.843900 3.617951 -0.205701 9 8 0 -1.783023 1.062566 -2.921635 10 8 0 0.315681 2.364338 -2.063663 11 16 0 -1.038314 2.262539 -2.510542 12 6 0 -4.010118 1.522869 -1.957079 13 6 0 -3.502448 2.800054 -1.386826 14 6 0 -4.115780 3.980215 -1.561358 15 1 0 -3.755188 4.905591 -1.138840 16 1 0 -5.026210 4.103519 -2.127768 17 6 0 -5.171421 1.404721 -2.614879 18 1 0 -5.849942 2.229822 -2.781366 19 1 0 -5.527820 0.473334 -3.031635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387477 0.000000 3 C 2.401890 2.756566 0.000000 4 C 1.412561 2.422871 1.388122 0.000000 5 H 1.091943 2.156689 3.388309 2.167459 0.000000 6 H 2.170929 3.402098 2.159723 1.085458 2.492110 7 H 3.398863 3.832793 1.091554 2.165413 4.299547 8 H 2.151322 1.091697 3.845538 3.412833 2.485159 9 O 2.939451 2.877816 1.947833 2.532421 3.793496 10 O 3.152615 2.983060 4.022962 3.705473 3.367425 11 S 2.758366 2.311950 2.957782 3.070201 3.418664 12 C 2.862059 2.504651 1.488462 2.487198 3.949742 13 C 2.485084 1.477790 2.514786 2.893427 3.463942 14 C 3.678792 2.459952 3.776724 4.223304 4.538916 15 H 4.053874 2.730392 4.649262 4.876995 4.727395 16 H 4.592024 3.465449 4.231848 4.921524 5.513959 17 C 4.172716 3.768358 2.458459 3.650176 5.250300 18 H 4.873975 4.228160 3.467898 4.567880 5.934059 19 H 4.817254 4.638513 2.720880 4.008190 5.873504 6 7 8 9 10 6 H 0.000000 7 H 2.516315 0.000000 8 H 4.303416 4.916269 0.000000 9 O 3.217610 2.322184 3.729610 0.000000 10 O 4.232523 4.687827 3.112452 2.614438 0.000000 11 S 3.844003 3.643298 2.792562 1.470892 1.429463 12 C 3.465040 2.211869 3.485569 2.470263 4.408171 13 C 3.976867 3.487202 2.194264 2.886334 3.902059 14 C 5.302438 4.662319 2.670296 3.975522 4.743544 15 H 5.936287 5.602392 2.486320 4.672968 4.887253 16 H 5.986798 4.954879 3.749296 4.516180 5.618244 17 C 4.503858 2.692470 4.666361 3.419416 5.597588 18 H 5.480198 3.771178 4.960778 4.233437 6.208711 19 H 4.672568 2.511761 5.607655 3.792466 6.217666 11 12 13 14 15 11 S 0.000000 12 C 3.112082 0.000000 13 C 2.761090 1.487991 0.000000 14 C 3.649953 2.491246 1.341424 0.000000 15 H 4.030967 3.489600 2.135102 1.079291 0.000000 16 H 4.408973 2.778728 2.137725 1.079309 1.799110 17 C 4.222477 1.339882 2.498107 2.976147 4.054688 18 H 4.819355 2.136394 2.789379 2.749475 3.774337 19 H 4.860912 2.135326 3.495877 4.056327 5.135153 16 17 18 19 16 H 0.000000 17 C 2.746247 0.000000 18 H 2.148596 1.081157 0.000000 19 H 3.774497 1.080828 1.803232 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 0.569495 -0.377520 1.731738 2 6 0 0.202561 0.820900 1.136557 3 6 0 -0.681490 -1.554518 0.052814 4 6 0 0.119769 -1.600063 1.185419 5 1 0 1.302419 -0.391139 2.541044 6 1 0 0.513436 -2.540717 1.557463 7 1 0 -0.887080 -2.453448 -0.531264 8 1 0 0.618996 1.761063 1.503269 9 8 0 0.655560 -0.839469 -1.169911 10 8 0 2.758703 0.488714 -0.364924 11 16 0 1.398959 0.371561 -0.790057 12 6 0 -1.559933 -0.375794 -0.180568 13 6 0 -1.051681 0.913757 0.360595 14 6 0 -1.674593 2.087238 0.175285 15 1 0 -1.313443 3.021690 0.576831 16 1 0 -2.593930 2.195692 -0.379661 17 6 0 -2.729992 -0.511746 -0.819130 18 1 0 -3.415829 0.306491 -0.989467 19 1 0 -3.086829 -1.452087 -1.214877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5563040 0.9416791 0.8589607 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6889458940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\ext_endo_tspm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002511 0.001523 0.000698 Ang= -0.35 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) = 0.643798661019E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009335 0.000602944 -0.000104792 2 6 -0.000257739 -0.000311383 0.000323780 3 6 -0.000264942 -0.000237774 0.000761713 4 6 -0.000394184 -0.000235100 -0.000467199 5 1 0.000053677 -0.000007596 -0.000032006 6 1 0.000049206 0.000003847 -0.000048148 7 1 0.000054177 0.000054276 -0.000019816 8 1 0.000067962 -0.000045710 -0.000118493 9 8 0.000488263 0.000622408 -0.000113816 10 8 -0.000026155 0.000006945 -0.000096223 11 16 -0.000084982 -0.000412365 -0.000020408 12 6 0.000209701 -0.000021982 -0.000015679 13 6 0.000121383 -0.000026983 -0.000017537 14 6 -0.000011011 0.000027201 -0.000014087 15 1 -0.000000851 -0.000002013 -0.000002714 16 1 0.000001202 0.000001013 0.000006979 17 6 -0.000009096 -0.000017798 -0.000024482 18 1 -0.000005483 0.000001475 0.000008770 19 1 -0.000000464 -0.000001402 -0.000005841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761713 RMS 0.000217788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000507619 RMS 0.000116723 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 --- -0.06050 0.00200 0.00885 0.01077 0.01320 Eigenvalues --- 0.01710 0.01842 0.01940 0.01973 0.02083 Eigenvalues --- 0.02431 0.02871 0.04217 0.04415 0.04589 Eigenvalues --- 0.04841 0.06873 0.07812 0.08526 0.08540 Eigenvalues --- 0.08646 0.10168 0.10481 0.10684 0.10798 Eigenvalues --- 0.10935 0.13850 0.14202 0.14831 0.15630 Eigenvalues --- 0.17892 0.19362 0.25986 0.26296 0.26849 Eigenvalues --- 0.26935 0.27212 0.27899 0.27944 0.28097 Eigenvalues --- 0.29036 0.36897 0.37833 0.39009 0.45719 Eigenvalues --- 0.49723 0.56696 0.60144 0.72243 0.75609 Eigenvalues --- 0.77066 Eigenvectors required to have negative eigenvalues: R8 D2 D9 R11 D4 1 0.77051 -0.19968 0.19206 -0.19108 -0.17061 D17 D22 D10 R2 D18 1 0.17009 -0.16189 0.15743 0.14662 0.14589 RFO step: Lambda0=8.726769810D-06 Lambda=-3.74364572D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00240510 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000467 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62195 -0.00038 0.00000 0.00100 0.00100 2.62295 R2 2.66935 0.00029 0.00000 -0.00092 -0.00092 2.66844 R3 2.06347 0.00001 0.00000 0.00004 0.00004 2.06352 R4 2.06301 -0.00006 0.00000 0.00002 0.00002 2.06303 R5 2.79262 -0.00017 0.00000 0.00007 0.00007 2.79268 R6 2.62317 -0.00051 0.00000 0.00077 0.00077 2.62394 R7 2.06274 -0.00004 0.00000 -0.00001 -0.00001 2.06272 R8 3.68087 0.00049 0.00000 -0.00768 -0.00768 3.67319 R9 2.81279 -0.00011 0.00000 0.00014 0.00014 2.81293 R10 2.05122 0.00000 0.00000 -0.00004 -0.00004 2.05118 R11 2.77958 -0.00042 0.00000 0.00114 0.00114 2.78072 R12 2.70129 -0.00005 0.00000 0.00041 0.00041 2.70171 R13 2.81190 -0.00008 0.00000 -0.00005 -0.00005 2.81185 R14 2.53201 0.00003 0.00000 -0.00002 -0.00002 2.53199 R15 2.53492 0.00003 0.00000 -0.00005 -0.00005 2.53487 R16 2.03956 0.00000 0.00000 -0.00001 -0.00001 2.03955 R17 2.03960 0.00000 0.00000 -0.00002 -0.00002 2.03958 R18 2.04309 0.00000 0.00000 0.00003 0.00003 2.04312 R19 2.04247 0.00000 0.00000 0.00001 0.00001 2.04248 A1 2.09145 0.00001 0.00000 -0.00045 -0.00045 2.09099 A2 2.10159 0.00000 0.00000 -0.00015 -0.00015 2.10143 A3 2.08237 -0.00001 0.00000 0.00044 0.00044 2.08281 A4 2.09310 -0.00002 0.00000 -0.00040 -0.00040 2.09270 A5 2.09899 0.00007 0.00000 -0.00060 -0.00060 2.09838 A6 2.03311 -0.00001 0.00000 -0.00001 -0.00002 2.03309 A7 2.11565 0.00002 0.00000 -0.00012 -0.00012 2.11553 A8 1.69916 -0.00005 0.00000 0.00102 0.00102 1.70018 A9 2.08814 0.00006 0.00000 -0.00039 -0.00039 2.08776 A10 1.66665 -0.00002 0.00000 0.00046 0.00046 1.66711 A11 2.04554 -0.00006 0.00000 0.00013 0.00013 2.04567 A12 1.58677 0.00000 0.00000 -0.00017 -0.00017 1.58660 A13 2.06116 -0.00006 0.00000 -0.00065 -0.00065 2.06050 A14 2.09670 0.00004 0.00000 0.00057 0.00057 2.09726 A15 2.11465 0.00001 0.00000 -0.00015 -0.00015 2.11450 A16 2.07952 0.00029 0.00000 0.00123 0.00123 2.08075 A17 2.24598 0.00000 0.00000 -0.00111 -0.00111 2.24487 A18 2.01273 0.00005 0.00000 -0.00039 -0.00039 2.01234 A19 2.10568 -0.00005 0.00000 0.00010 0.00010 2.10578 A20 2.16462 -0.00001 0.00000 0.00030 0.00030 2.16492 A21 2.01132 -0.00008 0.00000 -0.00059 -0.00059 2.01073 A22 2.11955 0.00004 0.00000 0.00034 0.00034 2.11990 A23 2.15230 0.00004 0.00000 0.00025 0.00025 2.15255 A24 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 1.97068 0.00000 0.00000 -0.00001 -0.00001 1.97068 A27 2.15585 0.00000 0.00000 -0.00008 -0.00008 2.15578 A28 2.15446 0.00000 0.00000 0.00007 0.00007 2.15453 A29 1.97287 0.00000 0.00000 0.00001 0.00001 1.97287 D1 -3.04801 0.00007 0.00000 0.00088 0.00088 -3.04713 D2 0.46531 -0.00006 0.00000 0.00400 0.00400 0.46931 D3 -0.04101 0.00005 0.00000 -0.00056 -0.00056 -0.04156 D4 -2.81087 -0.00008 0.00000 0.00256 0.00256 -2.80831 D5 0.00376 0.00004 0.00000 0.00033 0.00033 0.00409 D6 2.99066 0.00000 0.00000 -0.00137 -0.00137 2.98929 D7 -3.00473 0.00006 0.00000 0.00180 0.00180 -3.00293 D8 -0.01782 0.00002 0.00000 0.00009 0.00009 -0.01773 D9 -0.40808 0.00005 0.00000 -0.00491 -0.00491 -0.41299 D10 2.72805 0.00006 0.00000 -0.00442 -0.00442 2.72363 D11 3.09292 -0.00008 0.00000 -0.00182 -0.00182 3.09110 D12 -0.05414 -0.00006 0.00000 -0.00133 -0.00133 -0.05547 D13 2.91758 -0.00003 0.00000 -0.00201 -0.00201 2.91557 D14 -0.06766 0.00001 0.00000 -0.00035 -0.00035 -0.06801 D15 1.15454 0.00002 0.00000 -0.00318 -0.00318 1.15135 D16 -1.83070 0.00006 0.00000 -0.00153 -0.00153 -1.83223 D17 -0.50837 0.00004 0.00000 -0.00351 -0.00351 -0.51188 D18 2.78958 0.00008 0.00000 -0.00185 -0.00185 2.78773 D19 -0.90096 0.00009 0.00000 0.00317 0.00317 -0.89779 D20 -3.03912 0.00008 0.00000 0.00299 0.00299 -3.03613 D21 1.19436 0.00014 0.00000 0.00285 0.00285 1.19721 D22 0.53215 -0.00004 0.00000 0.00235 0.00235 0.53450 D23 -2.59164 -0.00004 0.00000 0.00177 0.00177 -2.58986 D24 -2.88257 0.00004 0.00000 0.00088 0.00088 -2.88170 D25 0.27682 0.00004 0.00000 0.00030 0.00030 0.27712 D26 -1.19568 0.00002 0.00000 0.00131 0.00131 -1.19437 D27 1.96372 0.00002 0.00000 0.00073 0.00073 1.96445 D28 1.85615 0.00018 0.00000 0.00008 0.00008 1.85623 D29 -0.07461 0.00002 0.00000 0.00180 0.00180 -0.07281 D30 3.07257 0.00000 0.00000 0.00130 0.00130 3.07387 D31 3.04851 0.00002 0.00000 0.00240 0.00240 3.05090 D32 -0.08751 0.00001 0.00000 0.00190 0.00190 -0.08561 D33 3.11109 -0.00001 0.00000 0.00033 0.00033 3.11142 D34 -0.02744 0.00000 0.00000 0.00037 0.00037 -0.02707 D35 -0.01109 -0.00001 0.00000 -0.00029 -0.00029 -0.01138 D36 3.13357 -0.00001 0.00000 -0.00025 -0.00025 3.13331 D37 -0.00699 -0.00001 0.00000 -0.00038 -0.00038 -0.00738 D38 -3.13540 0.00000 0.00000 -0.00027 -0.00027 -3.13568 D39 3.12868 0.00001 0.00000 0.00015 0.00015 3.12883 D40 0.00027 0.00001 0.00000 0.00026 0.00026 0.00053 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.009528 0.001800 NO RMS Displacement 0.002404 0.001200 NO Predicted change in Energy= 2.492198D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.908989 1.476449 -0.015098 2 6 0 -2.258635 2.686665 -0.597922 3 6 0 -3.141158 0.335826 -1.731845 4 6 0 -2.358353 0.266155 -0.587130 5 1 0 -1.187969 1.445609 0.804396 6 1 0 -1.976535 -0.683153 -0.224910 7 1 0 -3.342397 -0.551843 -2.334358 8 1 0 -1.840898 3.618017 -0.210743 9 8 0 -1.785200 1.064060 -2.918982 10 8 0 0.317018 2.360448 -2.061332 11 16 0 -1.038106 2.262777 -2.506400 12 6 0 -4.010209 1.523044 -1.957681 13 6 0 -3.502633 2.800294 -1.387558 14 6 0 -4.116999 3.980169 -1.560154 15 1 0 -3.756178 4.905486 -1.137716 16 1 0 -5.028618 4.103276 -2.124676 17 6 0 -5.171480 1.404345 -2.615413 18 1 0 -5.850390 2.229174 -2.781773 19 1 0 -5.527512 0.472825 -3.032198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388005 0.000000 3 C 2.401350 2.755191 0.000000 4 C 1.412076 2.422587 1.388528 0.000000 5 H 1.091966 2.157091 3.388079 2.167314 0.000000 6 H 2.170821 3.402115 2.159981 1.085437 2.492575 7 H 3.398175 3.831147 1.091547 2.165703 4.299203 8 H 2.151564 1.091709 3.844114 3.412390 2.485193 9 O 2.935631 2.871290 1.943769 2.530354 3.790224 10 O 3.150181 2.980265 4.020776 3.703640 3.363676 11 S 2.753786 2.304704 2.955656 3.068085 3.413443 12 C 2.861979 2.504191 1.488536 2.487330 3.949696 13 C 2.485138 1.477825 2.514518 2.893427 3.463741 14 C 3.678467 2.460195 3.776636 4.222974 4.538095 15 H 4.053476 2.730783 4.648982 4.876520 4.726335 16 H 4.591582 3.465627 4.232080 4.921165 5.513007 17 C 4.172611 3.768193 2.458583 3.650081 5.250252 18 H 4.873985 4.228381 3.468005 4.567738 5.934033 19 H 4.817039 4.638140 2.721098 4.008072 5.873448 6 7 8 9 10 6 H 0.000000 7 H 2.516464 0.000000 8 H 4.303331 4.914466 0.000000 9 O 3.216734 2.319006 3.722950 0.000000 10 O 4.230406 4.684795 3.108498 2.614480 0.000000 11 S 3.842440 3.641626 2.784096 1.471494 1.429681 12 C 3.464914 2.212016 3.485200 2.466867 4.408729 13 C 3.976823 3.486965 2.194295 2.882593 3.903482 14 C 5.301984 4.662460 2.670711 3.973335 4.747123 15 H 5.935758 5.602285 2.486997 4.670569 4.890931 16 H 5.986169 4.955546 3.749690 4.515254 5.622925 17 C 4.503312 2.692806 4.666429 3.416847 5.598638 18 H 5.479594 3.771507 4.961362 4.231086 6.210732 19 H 4.671894 2.512300 5.607492 3.790419 6.218057 11 12 13 14 15 11 S 0.000000 12 C 3.111542 0.000000 13 C 2.759460 1.487965 0.000000 14 C 3.650260 2.491364 1.341395 0.000000 15 H 4.030524 3.489669 2.135074 1.079285 0.000000 16 H 4.411047 2.778964 2.137695 1.079301 1.799093 17 C 4.222981 1.339870 2.498270 2.976638 4.055201 18 H 4.820273 2.136355 2.789620 2.750088 3.775089 19 H 4.861600 2.135358 3.496010 4.056837 5.135676 16 17 18 19 16 H 0.000000 17 C 2.746901 0.000000 18 H 2.149266 1.081174 0.000000 19 H 3.775270 1.080832 1.803254 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 0.571929 -0.375443 1.729626 2 6 0 0.205153 0.822015 1.131188 3 6 0 -0.679775 -1.554083 0.053164 4 6 0 0.121513 -1.598501 1.186290 5 1 0 1.306033 -0.387200 2.537923 6 1 0 0.515248 -2.538811 1.559068 7 1 0 -0.884705 -2.453555 -0.530299 8 1 0 0.622849 1.762700 1.495151 9 8 0 0.652389 -0.838532 -1.168133 10 8 0 2.759377 0.486063 -0.367162 11 16 0 1.398040 0.371992 -0.788750 12 6 0 -1.560073 -0.376546 -0.179691 13 6 0 -1.051922 0.913787 0.359625 14 6 0 -1.676679 2.086529 0.176060 15 1 0 -1.315292 3.021449 0.576287 16 1 0 -2.597919 2.193864 -0.375924 17 6 0 -2.730817 -0.514198 -0.816606 18 1 0 -3.417679 0.303265 -0.986641 19 1 0 -3.087285 -1.455188 -1.211150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589933 0.9421916 0.8589635 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7639327755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\ext_endo_tspm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000372 -0.000397 -0.000156 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) = 0.644064760411E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002634 -0.000048278 0.000024757 2 6 0.000019686 0.000035140 -0.000007731 3 6 -0.000003124 0.000000976 -0.000008859 4 6 -0.000004758 0.000009640 0.000006660 5 1 -0.000000111 -0.000000889 0.000001042 6 1 0.000001827 -0.000000630 -0.000000995 7 1 0.000004922 0.000005967 -0.000001892 8 1 -0.000006241 0.000008253 0.000013149 9 8 -0.000007738 -0.000018299 0.000006574 10 8 -0.000002675 -0.000000111 0.000018703 11 16 0.000001424 0.000011917 -0.000049708 12 6 0.000007994 -0.000005900 0.000008942 13 6 -0.000014648 0.000004132 -0.000009915 14 6 0.000001055 -0.000002718 0.000000143 15 1 0.000000092 0.000000412 0.000000100 16 1 -0.000000187 0.000000031 -0.000000415 17 6 -0.000000166 0.000000460 -0.000000268 18 1 0.000000025 -0.000000062 -0.000000135 19 1 -0.000000012 -0.000000042 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049708 RMS 0.000012677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039603 RMS 0.000012504 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 --- -0.06082 0.00199 0.00885 0.01078 0.01303 Eigenvalues --- 0.01700 0.01841 0.01937 0.01962 0.02083 Eigenvalues --- 0.02437 0.02869 0.04206 0.04416 0.04600 Eigenvalues --- 0.04959 0.06933 0.07828 0.08526 0.08546 Eigenvalues --- 0.08657 0.10171 0.10481 0.10684 0.10799 Eigenvalues --- 0.10934 0.13876 0.14226 0.14832 0.15654 Eigenvalues --- 0.17920 0.19427 0.25986 0.26302 0.26849 Eigenvalues --- 0.26935 0.27214 0.27907 0.27944 0.28099 Eigenvalues --- 0.29184 0.36900 0.37848 0.39015 0.45727 Eigenvalues --- 0.49731 0.56696 0.60142 0.72402 0.75611 Eigenvalues --- 0.77079 Eigenvectors required to have negative eigenvalues: R8 D2 R11 D9 D17 1 0.77691 -0.19566 -0.18838 0.18755 0.17298 D22 D4 D10 R2 D18 1 -0.16523 -0.16484 0.15482 0.14538 0.14392 RFO step: Lambda0=2.841415644D-11 Lambda=-8.50581856D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027360 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62295 0.00004 0.00000 0.00002 0.00002 2.62297 R2 2.66844 -0.00001 0.00000 0.00001 0.00001 2.66845 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R5 2.79268 0.00002 0.00000 0.00001 0.00001 2.79270 R6 2.62394 0.00001 0.00000 -0.00002 -0.00002 2.62392 R7 2.06272 0.00000 0.00000 -0.00002 -0.00002 2.06271 R8 3.67319 0.00001 0.00000 -0.00012 -0.00012 3.67307 R9 2.81293 -0.00001 0.00000 -0.00001 -0.00001 2.81291 R10 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R11 2.78072 0.00000 0.00000 -0.00002 -0.00002 2.78070 R12 2.70171 0.00000 0.00000 -0.00001 -0.00001 2.70170 R13 2.81185 0.00001 0.00000 0.00000 0.00000 2.81185 R14 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R15 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.09099 -0.00001 0.00000 0.00002 0.00002 2.09101 A2 2.10143 0.00000 0.00000 -0.00001 -0.00001 2.10142 A3 2.08281 0.00000 0.00000 -0.00001 -0.00001 2.08280 A4 2.09270 0.00001 0.00000 0.00001 0.00001 2.09271 A5 2.09838 -0.00002 0.00000 -0.00001 -0.00001 2.09837 A6 2.03309 0.00001 0.00000 0.00000 0.00000 2.03310 A7 2.11553 0.00000 0.00000 0.00004 0.00004 2.11557 A8 1.70018 0.00004 0.00000 0.00012 0.00012 1.70030 A9 2.08776 -0.00001 0.00000 -0.00007 -0.00007 2.08768 A10 1.66711 -0.00002 0.00000 -0.00028 -0.00028 1.66683 A11 2.04567 0.00001 0.00000 0.00004 0.00004 2.04570 A12 1.58660 -0.00001 0.00000 0.00013 0.00013 1.58673 A13 2.06050 0.00002 0.00000 0.00003 0.00003 2.06053 A14 2.09726 -0.00001 0.00000 -0.00003 -0.00003 2.09724 A15 2.11450 -0.00001 0.00000 -0.00001 -0.00001 2.11448 A16 2.08075 0.00004 0.00000 0.00005 0.00005 2.08080 A17 2.24487 0.00001 0.00000 0.00003 0.00003 2.24490 A18 2.01234 0.00001 0.00000 0.00003 0.00003 2.01238 A19 2.10578 0.00000 0.00000 -0.00002 -0.00002 2.10576 A20 2.16492 0.00000 0.00000 -0.00002 -0.00002 2.16490 A21 2.01073 0.00001 0.00000 0.00001 0.00001 2.01073 A22 2.11990 0.00000 0.00000 0.00001 0.00001 2.11990 A23 2.15255 0.00000 0.00000 -0.00002 -0.00002 2.15254 A24 2.15391 0.00000 0.00000 -0.00001 -0.00001 2.15391 A25 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A26 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A27 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A28 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A29 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 D1 -3.04713 -0.00001 0.00000 -0.00011 -0.00011 -3.04723 D2 0.46931 0.00000 0.00000 -0.00011 -0.00011 0.46921 D3 -0.04156 -0.00001 0.00000 -0.00012 -0.00012 -0.04168 D4 -2.80831 0.00000 0.00000 -0.00012 -0.00012 -2.80842 D5 0.00409 0.00000 0.00000 -0.00001 -0.00001 0.00408 D6 2.98929 0.00000 0.00000 -0.00008 -0.00008 2.98921 D7 -3.00293 -0.00001 0.00000 0.00000 0.00000 -3.00293 D8 -0.01773 0.00000 0.00000 -0.00007 -0.00007 -0.01781 D9 -0.41299 0.00001 0.00000 0.00028 0.00028 -0.41271 D10 2.72363 0.00000 0.00000 0.00024 0.00024 2.72387 D11 3.09110 0.00001 0.00000 0.00028 0.00028 3.09138 D12 -0.05547 0.00000 0.00000 0.00024 0.00024 -0.05523 D13 2.91557 0.00001 0.00000 -0.00007 -0.00007 2.91550 D14 -0.06801 0.00000 0.00000 0.00001 0.00001 -0.06800 D15 1.15135 0.00001 0.00000 0.00017 0.00017 1.15153 D16 -1.83223 0.00001 0.00000 0.00025 0.00025 -1.83198 D17 -0.51188 0.00000 0.00000 -0.00004 -0.00004 -0.51192 D18 2.78773 -0.00001 0.00000 0.00004 0.00004 2.78777 D19 -0.89779 -0.00002 0.00000 -0.00041 -0.00041 -0.89820 D20 -3.03613 -0.00002 0.00000 -0.00042 -0.00042 -3.03654 D21 1.19721 -0.00003 0.00000 -0.00045 -0.00045 1.19676 D22 0.53450 0.00000 0.00000 0.00021 0.00021 0.53472 D23 -2.58986 0.00001 0.00000 0.00025 0.00025 -2.58962 D24 -2.88170 0.00000 0.00000 0.00024 0.00024 -2.88145 D25 0.27712 0.00000 0.00000 0.00028 0.00028 0.27740 D26 -1.19437 -0.00003 0.00000 0.00000 0.00000 -1.19436 D27 1.96445 -0.00003 0.00000 0.00004 0.00004 1.96449 D28 1.85623 -0.00004 0.00000 -0.00055 -0.00055 1.85569 D29 -0.07281 -0.00001 0.00000 -0.00032 -0.00032 -0.07312 D30 3.07387 0.00000 0.00000 -0.00028 -0.00028 3.07359 D31 3.05090 -0.00001 0.00000 -0.00035 -0.00035 3.05055 D32 -0.08561 0.00000 0.00000 -0.00032 -0.00032 -0.08592 D33 3.11142 0.00000 0.00000 -0.00005 -0.00005 3.11137 D34 -0.02707 0.00000 0.00000 -0.00003 -0.00003 -0.02710 D35 -0.01138 0.00000 0.00000 -0.00001 -0.00001 -0.01139 D36 3.13331 0.00000 0.00000 0.00000 0.00000 3.13332 D37 -0.00738 0.00000 0.00000 0.00001 0.00001 -0.00737 D38 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D39 3.12883 0.00000 0.00000 -0.00003 -0.00003 3.12880 D40 0.00053 0.00000 0.00000 -0.00004 -0.00004 0.00049 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001005 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-4.251489D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4778 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9438 -DE/DX = 0.0 ! ! R9 R(3,12) 1.4885 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0854 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4715 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4297 -DE/DX = 0.0 ! ! R13 R(12,13) 1.488 -DE/DX = 0.0 ! ! R14 R(12,17) 1.3399 -DE/DX = 0.0 ! ! R15 R(13,14) 1.3414 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0793 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0812 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0808 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.8051 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4032 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3363 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9027 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.2285 -DE/DX = 0.0 ! ! A6 A(8,2,13) 116.4878 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.211 -DE/DX = 0.0 ! ! A8 A(4,3,9) 97.4129 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.6196 -DE/DX = 0.0 ! ! A10 A(7,3,9) 95.5184 -DE/DX = 0.0 ! ! A11 A(7,3,12) 117.2081 -DE/DX = 0.0 ! ! A12 A(9,3,12) 90.9056 -DE/DX = 0.0 ! ! A13 A(1,4,3) 118.0582 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.1644 -DE/DX = 0.0 ! ! A15 A(3,4,6) 121.1519 -DE/DX = 0.0 ! ! A16 A(3,9,11) 119.218 -DE/DX = 0.0 ! ! A17 A(9,11,10) 128.6214 -DE/DX = 0.0 ! ! A18 A(3,12,13) 115.2988 -DE/DX = 0.0 ! ! A19 A(3,12,17) 120.6523 -DE/DX = 0.0 ! ! A20 A(13,12,17) 124.0409 -DE/DX = 0.0 ! ! A21 A(2,13,12) 115.2062 -DE/DX = 0.0 ! ! A22 A(2,13,14) 121.4611 -DE/DX = 0.0 ! ! A23 A(12,13,14) 123.3321 -DE/DX = 0.0 ! ! A24 A(13,14,15) 123.4102 -DE/DX = 0.0 ! ! A25 A(13,14,16) 123.6746 -DE/DX = 0.0 ! ! A26 A(15,14,16) 112.9114 -DE/DX = 0.0 ! ! A27 A(12,17,18) 123.517 -DE/DX = 0.0 ! ! A28 A(12,17,19) 123.4456 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.0372 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -174.5876 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 26.8896 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -2.3813 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) -160.9041 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.2344 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 171.2737 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -172.0553 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -1.016 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) -23.6627 -DE/DX = 0.0 ! ! D10 D(1,2,13,14) 156.0523 -DE/DX = 0.0 ! ! D11 D(8,2,13,12) 177.107 -DE/DX = 0.0 ! ! D12 D(8,2,13,14) -3.178 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 167.0499 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) -3.8966 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) 65.9677 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) -104.9788 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) -29.3284 -DE/DX = 0.0 ! ! D18 D(12,3,4,6) 159.7252 -DE/DX = 0.0 ! ! D19 D(4,3,9,11) -51.4396 -DE/DX = 0.0 ! ! D20 D(7,3,9,11) -173.9574 -DE/DX = 0.0 ! ! D21 D(12,3,9,11) 68.595 -DE/DX = 0.0 ! ! D22 D(4,3,12,13) 30.6248 -DE/DX = 0.0 ! ! D23 D(4,3,12,17) -148.3883 -DE/DX = 0.0 ! ! D24 D(7,3,12,13) -165.1091 -DE/DX = 0.0 ! ! D25 D(7,3,12,17) 15.8778 -DE/DX = 0.0 ! ! D26 D(9,3,12,13) -68.4322 -DE/DX = 0.0 ! ! D27 D(9,3,12,17) 112.5547 -DE/DX = 0.0 ! ! D28 D(3,9,11,10) 106.3543 -DE/DX = 0.0 ! ! D29 D(3,12,13,2) -4.1714 -DE/DX = 0.0 ! ! D30 D(3,12,13,14) 176.1196 -DE/DX = 0.0 ! ! D31 D(17,12,13,2) 174.8039 -DE/DX = 0.0 ! ! D32 D(17,12,13,14) -4.905 -DE/DX = 0.0 ! ! D33 D(3,12,17,18) 178.2711 -DE/DX = 0.0 ! ! D34 D(3,12,17,19) -1.5512 -DE/DX = 0.0 ! ! D35 D(13,12,17,18) -0.6521 -DE/DX = 0.0 ! ! D36 D(13,12,17,19) 179.5257 -DE/DX = 0.0 ! ! D37 D(2,13,14,15) -0.4226 -DE/DX = 0.0 ! ! D38 D(2,13,14,16) -179.661 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) 179.2687 -DE/DX = 0.0 ! ! D40 D(12,13,14,16) 0.0303 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.908989 1.476449 -0.015098 2 6 0 -2.258635 2.686665 -0.597922 3 6 0 -3.141158 0.335826 -1.731845 4 6 0 -2.358353 0.266155 -0.587130 5 1 0 -1.187969 1.445609 0.804396 6 1 0 -1.976535 -0.683153 -0.224910 7 1 0 -3.342397 -0.551843 -2.334358 8 1 0 -1.840898 3.618017 -0.210743 9 8 0 -1.785200 1.064060 -2.918982 10 8 0 0.317018 2.360448 -2.061332 11 16 0 -1.038106 2.262777 -2.506400 12 6 0 -4.010209 1.523044 -1.957681 13 6 0 -3.502633 2.800294 -1.387558 14 6 0 -4.116999 3.980169 -1.560154 15 1 0 -3.756178 4.905486 -1.137716 16 1 0 -5.028618 4.103276 -2.124676 17 6 0 -5.171480 1.404345 -2.615413 18 1 0 -5.850390 2.229174 -2.781773 19 1 0 -5.527512 0.472825 -3.032198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388005 0.000000 3 C 2.401350 2.755191 0.000000 4 C 1.412076 2.422587 1.388528 0.000000 5 H 1.091966 2.157091 3.388079 2.167314 0.000000 6 H 2.170821 3.402115 2.159981 1.085437 2.492575 7 H 3.398175 3.831147 1.091547 2.165703 4.299203 8 H 2.151564 1.091709 3.844114 3.412390 2.485193 9 O 2.935631 2.871290 1.943769 2.530354 3.790224 10 O 3.150181 2.980265 4.020776 3.703640 3.363676 11 S 2.753786 2.304704 2.955656 3.068085 3.413443 12 C 2.861979 2.504191 1.488536 2.487330 3.949696 13 C 2.485138 1.477825 2.514518 2.893427 3.463741 14 C 3.678467 2.460195 3.776636 4.222974 4.538095 15 H 4.053476 2.730783 4.648982 4.876520 4.726335 16 H 4.591582 3.465627 4.232080 4.921165 5.513007 17 C 4.172611 3.768193 2.458583 3.650081 5.250252 18 H 4.873985 4.228381 3.468005 4.567738 5.934033 19 H 4.817039 4.638140 2.721098 4.008072 5.873448 6 7 8 9 10 6 H 0.000000 7 H 2.516464 0.000000 8 H 4.303331 4.914466 0.000000 9 O 3.216734 2.319006 3.722950 0.000000 10 O 4.230406 4.684795 3.108498 2.614480 0.000000 11 S 3.842440 3.641626 2.784096 1.471494 1.429681 12 C 3.464914 2.212016 3.485200 2.466867 4.408729 13 C 3.976823 3.486965 2.194295 2.882593 3.903482 14 C 5.301984 4.662460 2.670711 3.973335 4.747123 15 H 5.935758 5.602285 2.486997 4.670569 4.890931 16 H 5.986169 4.955546 3.749690 4.515254 5.622925 17 C 4.503312 2.692806 4.666429 3.416847 5.598638 18 H 5.479594 3.771507 4.961362 4.231086 6.210732 19 H 4.671894 2.512300 5.607492 3.790419 6.218057 11 12 13 14 15 11 S 0.000000 12 C 3.111542 0.000000 13 C 2.759460 1.487965 0.000000 14 C 3.650260 2.491364 1.341395 0.000000 15 H 4.030524 3.489669 2.135074 1.079285 0.000000 16 H 4.411047 2.778964 2.137695 1.079301 1.799093 17 C 4.222981 1.339870 2.498270 2.976638 4.055201 18 H 4.820273 2.136355 2.789620 2.750088 3.775089 19 H 4.861600 2.135358 3.496010 4.056837 5.135676 16 17 18 19 16 H 0.000000 17 C 2.746901 0.000000 18 H 2.149266 1.081174 0.000000 19 H 3.775270 1.080832 1.803254 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 0.571929 -0.375443 1.729626 2 6 0 0.205153 0.822015 1.131188 3 6 0 -0.679775 -1.554083 0.053164 4 6 0 0.121513 -1.598501 1.186290 5 1 0 1.306033 -0.387200 2.537923 6 1 0 0.515248 -2.538811 1.559068 7 1 0 -0.884705 -2.453555 -0.530299 8 1 0 0.622849 1.762700 1.495151 9 8 0 0.652389 -0.838532 -1.168133 10 8 0 2.759377 0.486063 -0.367162 11 16 0 1.398040 0.371992 -0.788750 12 6 0 -1.560073 -0.376546 -0.179691 13 6 0 -1.051922 0.913787 0.359625 14 6 0 -1.676679 2.086529 0.176060 15 1 0 -1.315292 3.021449 0.576287 16 1 0 -2.597919 2.193864 -0.375924 17 6 0 -2.730817 -0.514198 -0.816606 18 1 0 -3.417679 0.303265 -0.986641 19 1 0 -3.087285 -1.455188 -1.211150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589933 0.9421916 0.8589635 ********************************************************************** 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 -- -1.17073 -1.10937 -1.07008 -1.01844 -0.99500 Alpha occ. eigenvalues -- -0.90241 -0.85087 -0.77493 -0.74984 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45720 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01501 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13077 0.13464 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18461 0.19320 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21113 0.21596 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23367 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996947 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349620 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877154 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353728 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853427 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827419 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 0.854870 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828594 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.624172 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.628716 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.810136 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.008057 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 3.900573 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400743 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838675 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838101 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.327593 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839670 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 0.841805 Mulliken charges: 1 1 C 0.003053 2 C -0.349620 3 C 0.122846 4 C -0.353728 5 H 0.146573 6 H 0.172581 7 H 0.145130 8 H 0.171406 9 O -0.624172 10 O -0.628716 11 S 1.189864 12 C -0.008057 13 C 0.099427 14 C -0.400743 15 H 0.161325 16 H 0.161899 17 C -0.327593 18 H 0.160330 19 H 0.158195 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149626 2 C -0.178214 3 C 0.267976 4 C -0.181147 9 O -0.624172 10 O -0.628716 11 S 1.189864 12 C -0.008057 13 C 0.099427 14 C -0.077520 17 C -0.009068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4734 Y= 0.3398 Z= 0.0833 Tot= 2.4980 N-N= 3.477639327755D+02 E-N=-6.237552451768D+02 KE=-3.449015967996D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RPM6|ZDO|C8H8O2S1|QL2415|21-Nov-201 7|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,-1.9089893122,1.47644928,-0.0150978705 |C,-2.2586351509,2.686665238,-0.5979217605|C,-3.1411578808,0.335825795 6,-1.7318452199|C,-2.3583528673,0.2661552258,-0.5871296981|H,-1.187969 0702,1.4456085208,0.8043955046|H,-1.9765347825,-0.6831525236,-0.224910 4217|H,-3.3423970307,-0.5518425325,-2.334358178|H,-1.8408977808,3.6180 172384,-0.2107430657|O,-1.7851997823,1.0640597147,-2.9189815612|O,0.31 70181642,2.3604484607,-2.0613324213|S,-1.038106243,2.2627768845,-2.506 4000048|C,-4.0102094554,1.5230441459,-1.9576806134|C,-3.5026327276,2.8 002935169,-1.3875581216|C,-4.1169985163,3.9801692319,-1.5601537631|H,- 3.7561778046,4.9054859598,-1.137715976|H,-5.0286181143,4.1032762449,-2 .1246757852|C,-5.1714801168,1.404344572,-2.6154125767|H,-5.8503900729, 2.2291740458,-2.7817732408|H,-5.5275120857,0.4728253503,-3.0321982261| |Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=4.059e-009|RMSF= 1.268e-005|Dipole=-0.9726485,0.1394725,0.019709|PG=C01 [X(C8H8O2S1)]|| @ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 16:27:28 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\ext_endo_tspm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9089893122,1.47644928,-0.0150978705 C,0,-2.2586351509,2.686665238,-0.5979217605 C,0,-3.1411578808,0.3358257956,-1.7318452199 C,0,-2.3583528673,0.2661552258,-0.5871296981 H,0,-1.1879690702,1.4456085208,0.8043955046 H,0,-1.9765347825,-0.6831525236,-0.2249104217 H,0,-3.3423970307,-0.5518425325,-2.334358178 H,0,-1.8408977808,3.6180172384,-0.2107430657 O,0,-1.7851997823,1.0640597147,-2.9189815612 O,0,0.3170181642,2.3604484607,-2.0613324213 S,0,-1.038106243,2.2627768845,-2.5064000048 C,0,-4.0102094554,1.5230441459,-1.9576806134 C,0,-3.5026327276,2.8002935169,-1.3875581216 C,0,-4.1169985163,3.9801692319,-1.5601537631 H,0,-3.7561778046,4.9054859598,-1.137715976 H,0,-5.0286181143,4.1032762449,-2.1246757852 C,0,-5.1714801168,1.404344572,-2.6154125767 H,0,-5.8503900729,2.2291740458,-2.7817732408 H,0,-5.5275120857,0.4728253503,-3.0321982261 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4778 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3885 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0915 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.9438 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.4885 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4715 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4297 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.488 calculate D2E/DX2 analytically ! ! R14 R(12,17) 1.3399 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.3414 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0812 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0808 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.8051 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.4032 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3363 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.9027 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.2285 calculate D2E/DX2 analytically ! ! A6 A(8,2,13) 116.4878 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.211 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 97.4129 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.6196 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 95.5184 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 117.2081 calculate D2E/DX2 analytically ! ! A12 A(9,3,12) 90.9056 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.0582 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.1644 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.1519 calculate D2E/DX2 analytically ! ! A16 A(3,9,11) 119.218 calculate D2E/DX2 analytically ! ! A17 A(9,11,10) 128.6214 calculate D2E/DX2 analytically ! ! A18 A(3,12,13) 115.2988 calculate D2E/DX2 analytically ! ! A19 A(3,12,17) 120.6523 calculate D2E/DX2 analytically ! ! A20 A(13,12,17) 124.0409 calculate D2E/DX2 analytically ! ! A21 A(2,13,12) 115.2062 calculate D2E/DX2 analytically ! ! A22 A(2,13,14) 121.4611 calculate D2E/DX2 analytically ! ! A23 A(12,13,14) 123.3321 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 123.4102 calculate D2E/DX2 analytically ! ! A25 A(13,14,16) 123.6746 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 112.9114 calculate D2E/DX2 analytically ! ! A27 A(12,17,18) 123.517 calculate D2E/DX2 analytically ! ! A28 A(12,17,19) 123.4456 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.0372 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -174.5876 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 26.8896 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -2.3813 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) -160.9041 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.2344 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 171.2737 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -172.0553 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -1.016 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) -23.6627 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,14) 156.0523 calculate D2E/DX2 analytically ! ! D11 D(8,2,13,12) 177.107 calculate D2E/DX2 analytically ! ! D12 D(8,2,13,14) -3.178 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 167.0499 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) -3.8966 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) 65.9677 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) -104.9788 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,1) -29.3284 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,6) 159.7252 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,11) -51.4396 calculate D2E/DX2 analytically ! ! D20 D(7,3,9,11) -173.9574 calculate D2E/DX2 analytically ! ! D21 D(12,3,9,11) 68.595 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,13) 30.6248 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,17) -148.3883 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,13) -165.1091 calculate D2E/DX2 analytically ! ! D25 D(7,3,12,17) 15.8778 calculate D2E/DX2 analytically ! ! D26 D(9,3,12,13) -68.4322 calculate D2E/DX2 analytically ! ! D27 D(9,3,12,17) 112.5547 calculate D2E/DX2 analytically ! ! D28 D(3,9,11,10) 106.3543 calculate D2E/DX2 analytically ! ! D29 D(3,12,13,2) -4.1714 calculate D2E/DX2 analytically ! ! D30 D(3,12,13,14) 176.1196 calculate D2E/DX2 analytically ! ! D31 D(17,12,13,2) 174.8039 calculate D2E/DX2 analytically ! ! D32 D(17,12,13,14) -4.905 calculate D2E/DX2 analytically ! ! D33 D(3,12,17,18) 178.2711 calculate D2E/DX2 analytically ! ! D34 D(3,12,17,19) -1.5512 calculate D2E/DX2 analytically ! ! D35 D(13,12,17,18) -0.6521 calculate D2E/DX2 analytically ! ! D36 D(13,12,17,19) 179.5257 calculate D2E/DX2 analytically ! ! D37 D(2,13,14,15) -0.4226 calculate D2E/DX2 analytically ! ! D38 D(2,13,14,16) -179.661 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,15) 179.2687 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,16) 0.0303 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 -1.908989 1.476449 -0.015098 2 6 0 -2.258635 2.686665 -0.597922 3 6 0 -3.141158 0.335826 -1.731845 4 6 0 -2.358353 0.266155 -0.587130 5 1 0 -1.187969 1.445609 0.804396 6 1 0 -1.976535 -0.683153 -0.224910 7 1 0 -3.342397 -0.551843 -2.334358 8 1 0 -1.840898 3.618017 -0.210743 9 8 0 -1.785200 1.064060 -2.918982 10 8 0 0.317018 2.360448 -2.061332 11 16 0 -1.038106 2.262777 -2.506400 12 6 0 -4.010209 1.523044 -1.957681 13 6 0 -3.502633 2.800294 -1.387558 14 6 0 -4.116999 3.980169 -1.560154 15 1 0 -3.756178 4.905486 -1.137716 16 1 0 -5.028618 4.103276 -2.124676 17 6 0 -5.171480 1.404345 -2.615413 18 1 0 -5.850390 2.229174 -2.781773 19 1 0 -5.527512 0.472825 -3.032198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388005 0.000000 3 C 2.401350 2.755191 0.000000 4 C 1.412076 2.422587 1.388528 0.000000 5 H 1.091966 2.157091 3.388079 2.167314 0.000000 6 H 2.170821 3.402115 2.159981 1.085437 2.492575 7 H 3.398175 3.831147 1.091547 2.165703 4.299203 8 H 2.151564 1.091709 3.844114 3.412390 2.485193 9 O 2.935631 2.871290 1.943769 2.530354 3.790224 10 O 3.150181 2.980265 4.020776 3.703640 3.363676 11 S 2.753786 2.304704 2.955656 3.068085 3.413443 12 C 2.861979 2.504191 1.488536 2.487330 3.949696 13 C 2.485138 1.477825 2.514518 2.893427 3.463741 14 C 3.678467 2.460195 3.776636 4.222974 4.538095 15 H 4.053476 2.730783 4.648982 4.876520 4.726335 16 H 4.591582 3.465627 4.232080 4.921165 5.513007 17 C 4.172611 3.768193 2.458583 3.650081 5.250252 18 H 4.873985 4.228381 3.468005 4.567738 5.934033 19 H 4.817039 4.638140 2.721098 4.008072 5.873448 6 7 8 9 10 6 H 0.000000 7 H 2.516464 0.000000 8 H 4.303331 4.914466 0.000000 9 O 3.216734 2.319006 3.722950 0.000000 10 O 4.230406 4.684795 3.108498 2.614480 0.000000 11 S 3.842440 3.641626 2.784096 1.471494 1.429681 12 C 3.464914 2.212016 3.485200 2.466867 4.408729 13 C 3.976823 3.486965 2.194295 2.882593 3.903482 14 C 5.301984 4.662460 2.670711 3.973335 4.747123 15 H 5.935758 5.602285 2.486997 4.670569 4.890931 16 H 5.986169 4.955546 3.749690 4.515254 5.622925 17 C 4.503312 2.692806 4.666429 3.416847 5.598638 18 H 5.479594 3.771507 4.961362 4.231086 6.210732 19 H 4.671894 2.512300 5.607492 3.790419 6.218057 11 12 13 14 15 11 S 0.000000 12 C 3.111542 0.000000 13 C 2.759460 1.487965 0.000000 14 C 3.650260 2.491364 1.341395 0.000000 15 H 4.030524 3.489669 2.135074 1.079285 0.000000 16 H 4.411047 2.778964 2.137695 1.079301 1.799093 17 C 4.222981 1.339870 2.498270 2.976638 4.055201 18 H 4.820273 2.136355 2.789620 2.750088 3.775089 19 H 4.861600 2.135358 3.496010 4.056837 5.135676 16 17 18 19 16 H 0.000000 17 C 2.746901 0.000000 18 H 2.149266 1.081174 0.000000 19 H 3.775270 1.080832 1.803254 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 0.571929 -0.375443 1.729626 2 6 0 0.205153 0.822015 1.131188 3 6 0 -0.679775 -1.554083 0.053164 4 6 0 0.121513 -1.598501 1.186290 5 1 0 1.306033 -0.387200 2.537923 6 1 0 0.515248 -2.538811 1.559068 7 1 0 -0.884705 -2.453555 -0.530299 8 1 0 0.622849 1.762700 1.495151 9 8 0 0.652389 -0.838532 -1.168133 10 8 0 2.759377 0.486063 -0.367162 11 16 0 1.398040 0.371992 -0.788750 12 6 0 -1.560073 -0.376546 -0.179691 13 6 0 -1.051922 0.913787 0.359625 14 6 0 -1.676679 2.086529 0.176060 15 1 0 -1.315292 3.021449 0.576287 16 1 0 -2.597919 2.193864 -0.375924 17 6 0 -2.730817 -0.514198 -0.816606 18 1 0 -3.417679 0.303265 -0.986641 19 1 0 -3.087285 -1.455188 -1.211150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589933 0.9421916 0.8589635 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7639327755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\ext_endo_tspm6.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) = 0.644064760257E-02 A.U. after 2 cycles NFock= 1 Conv=0.53D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.53D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17073 -1.10937 -1.07008 -1.01844 -0.99500 Alpha occ. eigenvalues -- -0.90241 -0.85087 -0.77493 -0.74984 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45720 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01501 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13077 0.13464 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18461 0.19320 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21113 0.21596 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23367 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996947 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349620 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877154 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353728 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853427 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827419 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 0.854870 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828594 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.624172 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.628716 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.810136 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.008057 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 3.900573 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400743 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838675 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838101 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.327593 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839670 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 0.841805 Mulliken charges: 1 1 C 0.003053 2 C -0.349620 3 C 0.122846 4 C -0.353728 5 H 0.146573 6 H 0.172581 7 H 0.145130 8 H 0.171406 9 O -0.624172 10 O -0.628716 11 S 1.189864 12 C -0.008057 13 C 0.099427 14 C -0.400743 15 H 0.161325 16 H 0.161899 17 C -0.327593 18 H 0.160330 19 H 0.158195 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149626 2 C -0.178214 3 C 0.267976 4 C -0.181147 9 O -0.624172 10 O -0.628716 11 S 1.189864 12 C -0.008057 13 C 0.099427 14 C -0.077520 17 C -0.009068 APT charges: 1 1 C 0.309327 2 C -0.612207 3 C 0.338989 4 C -0.744406 5 H 0.163270 6 H 0.217041 7 H 0.145198 8 H 0.185958 9 O -0.566430 10 O -0.762102 11 S 1.275763 12 C -0.023506 13 C 0.219096 14 C -0.519243 15 H 0.218233 16 H 0.170384 17 C -0.397947 18 H 0.166717 19 H 0.215838 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472597 2 C -0.426249 3 C 0.484187 4 C -0.527365 9 O -0.566430 10 O -0.762102 11 S 1.275763 12 C -0.023506 13 C 0.219096 14 C -0.130626 17 C -0.015393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4734 Y= 0.3398 Z= 0.0833 Tot= 2.4980 N-N= 3.477639327755D+02 E-N=-6.237552451764D+02 KE=-3.449015968140D+01 Exact polarizability: 120.751 11.413 119.322 18.425 3.485 76.844 Approx polarizability: 95.261 15.576 98.087 20.912 3.371 65.969 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -453.5555 -2.2134 -1.5485 -0.5638 0.1844 0.2565 Low frequencies --- 0.5427 57.3858 91.8941 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2380109 41.3852896 34.3988182 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -453.5555 57.3858 91.8941 Red. masses -- 9.1966 3.7856 7.4140 Frc consts -- 1.1147 0.0073 0.0369 IR Inten -- 35.5278 0.1063 6.8376 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 2 6 -0.20 0.01 0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 3 6 -0.35 -0.17 0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 4 6 -0.07 -0.05 -0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 5 1 0.19 -0.05 -0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 6 1 0.24 0.03 -0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 7 1 -0.28 -0.10 0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 8 1 -0.11 0.04 0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 9 8 0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 10 8 0.02 0.04 -0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 11 16 0.09 -0.04 -0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 12 6 -0.01 -0.03 0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 13 6 -0.01 -0.02 0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 14 6 0.01 -0.01 -0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 15 1 -0.01 -0.01 0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 16 1 0.05 0.00 -0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 17 6 0.00 0.02 -0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 18 1 0.08 0.05 -0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 19 1 -0.04 0.02 0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 4 5 6 A A A Frequencies -- 145.7986 175.8277 223.0801 Red. masses -- 6.3129 10.7342 5.6745 Frc consts -- 0.0791 0.1955 0.1664 IR Inten -- 4.2282 6.3263 16.4642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.09 0.20 0.02 -0.14 -0.10 0.05 0.13 2 6 0.01 0.01 -0.14 0.11 0.02 -0.10 -0.19 0.08 0.29 3 6 -0.06 0.04 -0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 4 6 -0.13 0.02 -0.05 0.14 0.01 -0.06 0.12 0.06 -0.10 5 1 -0.08 0.00 -0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 6 1 -0.19 0.01 -0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 7 1 -0.06 0.05 -0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 8 1 0.07 0.01 -0.19 0.16 0.02 -0.15 -0.23 0.07 0.35 9 8 0.23 -0.17 0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 10 8 0.09 0.22 0.04 -0.34 0.12 0.55 -0.06 -0.06 -0.05 11 16 0.14 -0.10 -0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 12 6 -0.06 0.04 -0.05 0.04 0.02 0.03 0.10 0.08 -0.03 13 6 -0.04 0.03 -0.05 0.06 0.03 0.00 -0.04 0.09 0.09 14 6 -0.15 0.01 0.17 0.10 0.05 0.01 -0.05 0.07 0.00 15 1 -0.16 -0.01 0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 16 1 -0.23 0.01 0.30 0.08 0.08 0.06 0.06 0.05 -0.19 17 6 -0.19 0.03 0.18 0.05 0.07 0.01 0.06 0.01 0.06 18 1 -0.24 0.02 0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 19 1 -0.26 0.03 0.25 0.00 0.08 0.02 0.14 0.01 -0.01 7 8 9 A A A Frequencies -- 261.7847 307.3456 329.3015 Red. masses -- 4.4658 12.7283 2.6942 Frc consts -- 0.1803 0.7084 0.1721 IR Inten -- 0.1903 57.4201 7.4796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.01 0.17 0.06 -0.03 -0.09 0.02 0.01 -0.05 2 6 0.07 -0.03 -0.03 -0.01 0.00 -0.01 -0.04 0.00 -0.02 3 6 0.07 -0.01 -0.01 -0.05 -0.05 0.02 -0.04 0.04 0.01 4 6 -0.19 -0.01 0.17 -0.01 -0.04 -0.03 0.00 0.01 -0.04 5 1 -0.37 -0.01 0.33 0.17 -0.05 -0.19 0.07 0.02 -0.10 6 1 -0.36 -0.02 0.34 0.05 -0.04 -0.07 0.04 0.01 -0.08 7 1 0.18 0.00 -0.06 -0.05 -0.03 -0.02 -0.06 0.03 0.01 8 1 0.15 -0.04 -0.09 -0.06 -0.01 0.08 -0.05 0.00 -0.01 9 8 0.03 0.05 -0.11 0.49 -0.25 0.21 0.06 -0.03 0.01 10 8 -0.05 -0.06 0.06 -0.05 -0.35 -0.06 0.00 -0.03 -0.02 11 16 -0.01 0.08 -0.14 -0.18 0.30 -0.02 -0.03 0.01 0.04 12 6 0.10 0.00 -0.07 0.03 -0.01 -0.03 -0.06 0.03 -0.01 13 6 0.10 0.00 -0.07 0.00 0.00 -0.01 -0.07 0.04 -0.01 14 6 0.06 0.00 0.11 -0.06 -0.04 -0.05 0.14 0.17 0.10 15 1 0.06 -0.05 0.23 -0.15 -0.01 -0.03 0.37 0.05 0.18 16 1 0.03 0.05 0.17 -0.04 -0.10 -0.10 0.15 0.43 0.15 17 6 0.04 -0.10 0.08 -0.04 0.16 0.05 -0.01 -0.24 -0.05 18 1 -0.02 -0.15 0.10 0.06 0.27 0.15 -0.18 -0.42 -0.17 19 1 0.05 -0.15 0.18 -0.20 0.23 0.03 0.22 -0.36 0.03 10 11 12 A A A Frequencies -- 340.2089 402.0554 429.1352 Red. masses -- 11.7710 2.5725 3.0362 Frc consts -- 0.8027 0.2450 0.3294 IR Inten -- 82.0731 0.1828 7.8806 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.01 -0.08 0.08 0.10 0.05 -0.01 -0.06 2 6 -0.13 -0.06 0.14 -0.05 0.00 -0.05 -0.07 0.01 0.09 3 6 0.01 0.08 -0.03 0.03 -0.05 0.02 -0.04 -0.05 0.03 4 6 -0.02 -0.07 0.01 0.14 0.06 -0.03 0.03 -0.03 -0.03 5 1 0.16 -0.11 -0.13 -0.25 0.17 0.25 0.12 -0.02 -0.12 6 1 -0.04 -0.10 -0.07 0.36 0.11 -0.13 0.05 -0.01 -0.02 7 1 0.02 0.11 -0.10 0.10 -0.09 0.06 -0.13 -0.10 0.13 8 1 -0.12 -0.09 0.16 -0.14 0.05 -0.08 -0.16 0.01 0.21 9 8 -0.13 0.00 0.42 0.00 0.00 0.03 -0.10 0.03 0.15 10 8 0.04 -0.01 0.14 0.00 0.00 0.00 -0.02 0.00 0.01 11 16 0.19 0.09 -0.37 0.01 0.01 -0.02 0.00 0.00 -0.01 12 6 -0.16 0.00 0.14 -0.07 -0.12 -0.03 0.12 0.03 -0.20 13 6 -0.15 -0.03 0.21 -0.04 -0.12 -0.08 0.11 0.04 -0.19 14 6 0.03 0.03 -0.06 0.12 -0.01 0.08 -0.02 0.01 0.06 15 1 0.13 0.04 -0.19 0.35 -0.13 0.16 -0.27 -0.09 0.50 16 1 0.09 0.06 -0.15 0.08 0.24 0.20 0.12 0.07 -0.17 17 6 -0.02 -0.05 -0.10 -0.10 0.09 -0.04 0.00 -0.02 0.05 18 1 -0.12 -0.13 -0.08 0.10 0.27 -0.02 0.09 0.02 -0.13 19 1 0.19 -0.04 -0.33 -0.32 0.19 -0.06 -0.22 -0.11 0.46 13 14 15 A A A Frequencies -- 454.9095 492.4411 550.1947 Red. masses -- 2.7987 3.6324 3.5555 Frc consts -- 0.3412 0.5190 0.6341 IR Inten -- 7.2995 3.6389 2.4834 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 2 6 -0.03 0.03 0.09 0.17 0.01 0.08 0.05 0.20 0.06 3 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 4 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 5 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 6 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 7 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 8 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 9 8 0.01 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 10 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 11 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 12 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 13 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 14 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 15 1 0.07 -0.15 0.19 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 16 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 17 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 18 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 19 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 16 17 18 A A A Frequencies -- 599.2503 604.6205 721.5869 Red. masses -- 1.1493 1.4052 3.4749 Frc consts -- 0.2432 0.3027 1.0660 IR Inten -- 6.5144 4.0054 4.1263 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.02 0.04 -0.03 0.04 0.00 0.00 -0.07 2 6 -0.04 0.00 0.06 -0.02 -0.06 0.00 -0.03 0.05 0.06 3 6 0.04 0.02 -0.03 -0.01 0.03 0.06 0.05 0.05 -0.01 4 6 -0.03 0.00 0.02 0.05 -0.03 0.03 -0.03 -0.04 0.05 5 1 0.09 -0.02 -0.07 0.01 0.02 0.06 0.04 0.00 -0.10 6 1 -0.11 -0.02 0.07 0.03 -0.05 -0.01 -0.06 -0.04 0.08 7 1 0.08 0.03 -0.06 -0.10 -0.02 0.16 0.25 0.17 -0.26 8 1 -0.12 0.00 0.14 -0.09 -0.06 0.08 -0.23 0.03 0.33 9 8 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.00 0.02 0.04 -0.09 -0.16 -0.05 0.26 13 6 0.02 0.00 -0.04 0.02 0.02 -0.08 0.18 0.03 -0.26 14 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 -0.03 0.03 15 1 0.30 0.08 -0.45 0.12 0.06 -0.24 -0.21 -0.10 0.39 16 1 -0.31 -0.08 0.51 -0.22 -0.04 0.30 0.04 -0.01 -0.02 17 6 -0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 0.01 -0.04 18 1 0.16 0.08 -0.30 -0.32 -0.12 0.54 -0.07 -0.03 0.03 19 1 -0.18 -0.06 0.30 0.22 0.11 -0.47 0.21 0.08 -0.41 19 20 21 A A A Frequencies -- 783.7390 824.2781 840.9479 Red. masses -- 1.3368 5.2224 3.0405 Frc consts -- 0.4838 2.0906 1.2669 IR Inten -- 115.6802 0.1230 1.2015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 2 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 3 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 4 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 5 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 6 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 7 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 8 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 9 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 10 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 11 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 13 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 14 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 15 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 16 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 17 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 18 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 19 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 22 23 24 A A A Frequencies -- 863.5414 920.2335 945.9351 Red. masses -- 2.6209 1.4089 1.5571 Frc consts -- 1.1515 0.7029 0.8209 IR Inten -- 4.6639 4.4278 7.6738 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 0.02 0.02 0.03 2 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 -0.03 -0.04 -0.03 3 6 0.01 0.04 0.01 -0.03 0.00 0.02 -0.01 -0.14 -0.02 4 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 0.02 0.02 0.01 5 1 -0.34 0.07 0.31 -0.27 0.01 0.27 0.03 0.10 0.02 6 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 0.05 0.09 0.17 7 1 0.04 0.12 -0.12 0.25 0.07 -0.19 0.28 -0.07 -0.20 8 1 0.05 0.01 -0.18 -0.47 -0.01 0.55 -0.16 -0.01 0.05 9 8 0.11 0.18 0.10 0.02 0.04 0.01 -0.01 -0.01 0.00 10 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 0.01 0.00 0.00 11 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 12 6 0.00 0.02 0.02 0.02 -0.01 -0.02 -0.01 0.04 -0.01 13 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 0.01 14 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 0.02 0.01 0.02 15 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 -0.10 0.08 -0.06 16 1 0.02 0.04 -0.02 0.04 0.00 -0.08 0.02 -0.15 -0.02 17 6 0.01 0.02 0.01 0.02 -0.02 0.00 -0.04 0.13 0.01 18 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 -0.44 -0.33 -0.29 19 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 0.48 -0.20 0.21 25 26 27 A A A Frequencies -- 950.0930 981.7916 988.0794 Red. masses -- 1.5577 1.6255 1.5649 Frc consts -- 0.8285 0.9232 0.9001 IR Inten -- 3.4851 13.3995 44.1401 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 2 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 3 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 4 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 5 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 6 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 7 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 8 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.21 0.01 -0.28 9 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 10 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 11 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 12 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 13 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 14 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 15 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 16 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 17 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 18 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 19 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 28 29 30 A A A Frequencies -- 1026.0089 1039.1572 1137.3153 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1353 115.9454 13.2741 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 3 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.05 0.05 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 5 1 -0.03 0.01 0.03 0.01 0.00 -0.01 -0.10 -0.14 -0.06 6 1 0.01 0.00 -0.01 0.01 0.01 0.01 0.07 0.22 0.16 7 1 -0.03 0.00 0.01 -0.06 -0.01 0.03 0.48 -0.25 0.33 8 1 0.06 0.00 -0.08 -0.02 0.00 0.03 0.42 -0.39 0.29 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 -0.01 -0.01 0.02 -0.02 -0.01 0.05 0.00 -0.02 0.00 13 6 0.03 0.01 -0.05 -0.01 0.00 0.01 0.03 0.03 0.02 14 6 -0.08 -0.02 0.14 0.02 0.01 -0.04 -0.01 -0.02 -0.01 15 1 0.33 0.11 -0.56 -0.11 -0.03 0.18 0.07 -0.06 0.03 16 1 0.34 0.08 -0.55 -0.11 -0.03 0.17 -0.01 0.02 0.01 17 6 0.02 0.01 -0.05 0.07 0.03 -0.14 0.00 0.01 0.00 18 1 -0.10 -0.04 0.18 -0.30 -0.13 0.57 0.00 0.00 0.01 19 1 -0.09 -0.04 0.18 -0.30 -0.13 0.58 0.04 -0.02 0.02 31 32 33 A A A Frequencies -- 1146.7197 1160.5591 1182.5681 Red. masses -- 1.4848 11.1896 1.0783 Frc consts -- 1.1503 8.8797 0.8885 IR Inten -- 40.8849 200.9956 2.6773 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 2 6 -0.04 -0.06 -0.01 0.00 -0.05 -0.02 -0.02 0.02 -0.01 3 6 -0.01 -0.07 -0.05 0.08 0.00 -0.05 -0.02 -0.01 -0.02 4 6 0.01 0.00 0.03 -0.03 -0.01 0.00 0.00 -0.02 0.01 5 1 0.01 0.49 0.00 -0.01 0.23 0.01 0.05 0.70 -0.01 6 1 0.33 0.28 0.39 0.23 0.21 0.28 -0.31 -0.32 -0.43 7 1 -0.30 0.16 -0.28 -0.33 0.07 -0.01 0.15 -0.14 0.11 8 1 0.15 -0.18 0.12 0.08 -0.17 0.26 0.15 -0.10 0.13 9 8 0.00 -0.01 -0.01 0.11 0.21 0.08 0.00 0.00 0.00 10 8 -0.04 0.00 -0.01 0.53 0.05 0.16 0.00 0.00 0.00 11 16 0.02 0.01 0.01 -0.33 -0.14 -0.11 0.00 0.00 0.00 12 6 -0.02 0.10 0.00 -0.02 0.04 0.02 0.00 -0.03 0.00 13 6 0.07 0.03 0.05 0.02 0.01 0.01 0.04 0.03 0.03 14 6 -0.02 -0.04 -0.02 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 15 1 0.16 -0.13 0.07 0.05 -0.06 0.05 0.05 -0.03 0.02 16 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 17 6 -0.01 -0.05 -0.02 -0.01 -0.02 -0.01 -0.01 0.00 0.00 18 1 0.08 0.06 0.04 0.01 0.01 -0.03 -0.03 -0.02 -0.02 19 1 -0.20 0.07 -0.09 -0.10 0.04 -0.04 0.01 -0.01 0.01 34 35 36 A A A Frequencies -- 1244.5187 1305.5601 1328.9137 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.3004 15.3239 17.5556 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.01 0.05 0.00 -0.02 -0.01 -0.03 2 6 0.02 0.02 0.01 -0.07 0.01 -0.05 -0.02 -0.04 0.00 3 6 0.01 0.03 0.02 0.05 -0.08 0.03 0.01 0.02 0.03 4 6 0.00 0.02 0.01 0.02 0.04 0.04 0.00 0.04 -0.01 5 1 0.01 0.05 0.00 -0.02 -0.43 0.02 -0.03 -0.01 -0.03 6 1 -0.02 0.01 -0.02 -0.21 -0.21 -0.32 -0.03 0.01 -0.03 7 1 -0.43 0.35 -0.32 -0.11 0.07 -0.12 -0.10 0.11 -0.07 8 1 0.47 -0.33 0.39 0.11 -0.12 0.10 -0.12 0.05 -0.10 9 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.12 -0.02 0.01 0.06 0.01 0.04 -0.07 0.01 13 6 -0.08 -0.04 -0.05 0.02 0.04 0.02 0.07 0.01 0.04 14 6 0.02 0.03 0.02 -0.01 0.00 -0.01 0.00 -0.03 0.00 15 1 -0.11 0.09 -0.05 0.33 -0.20 0.17 -0.32 0.18 -0.17 16 1 0.00 -0.10 -0.02 0.00 -0.34 -0.06 0.02 0.50 0.10 17 6 0.00 0.04 0.01 0.00 -0.01 0.00 0.02 0.01 0.02 18 1 -0.07 -0.06 -0.05 -0.18 -0.19 -0.13 -0.33 -0.35 -0.25 19 1 0.14 -0.05 0.05 -0.32 0.18 -0.13 -0.36 0.22 -0.14 37 38 39 A A A Frequencies -- 1344.2650 1371.2714 1435.2619 Red. masses -- 1.3859 2.4111 4.2107 Frc consts -- 1.4756 2.6712 5.1105 IR Inten -- 5.1374 31.9729 6.5317 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 2 6 0.06 0.00 0.04 0.03 0.06 0.01 0.19 -0.13 0.17 3 6 -0.04 0.07 -0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 4 6 -0.03 -0.03 -0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 5 1 0.02 0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 6 1 0.15 0.15 0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 7 1 0.12 -0.06 0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 8 1 -0.09 0.10 -0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 9 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 0.04 -0.06 0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 13 6 -0.06 0.01 -0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 14 6 -0.02 0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 15 1 0.32 -0.15 0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 16 1 -0.03 -0.45 -0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 17 6 0.05 0.02 0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 18 1 -0.27 -0.31 -0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 19 1 -0.31 0.21 -0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9878 1604.9378 1763.8558 Red. masses -- 10.2213 8.7251 9.9427 Frc consts -- 13.5498 13.2414 18.2256 IR Inten -- 258.6009 48.7910 7.7246 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.52 0.01 -0.11 0.39 -0.17 0.01 -0.02 0.00 2 6 0.11 -0.29 0.03 0.18 -0.34 0.19 0.05 -0.02 0.04 3 6 0.28 0.02 0.22 -0.26 0.06 -0.29 0.00 -0.02 0.00 4 6 -0.29 -0.28 -0.39 0.23 -0.04 0.31 0.02 0.01 0.02 5 1 -0.06 0.09 0.05 -0.12 -0.30 -0.09 0.00 0.01 0.03 6 1 -0.10 0.01 0.01 -0.09 -0.28 -0.18 0.00 -0.01 0.01 7 1 0.12 0.01 0.23 0.04 -0.18 -0.02 -0.06 0.00 -0.04 8 1 -0.02 -0.20 0.17 -0.12 -0.08 -0.08 -0.09 0.08 -0.06 9 8 -0.08 -0.08 0.02 0.01 0.00 0.00 0.01 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 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.01 0.00 -0.01 -0.04 -0.01 -0.27 -0.10 -0.16 13 6 0.00 0.04 0.03 -0.03 -0.03 -0.02 -0.27 0.57 -0.07 14 6 -0.02 -0.01 -0.02 -0.04 0.06 -0.01 0.23 -0.43 0.06 15 1 0.02 -0.03 0.03 0.03 0.02 0.02 -0.08 -0.23 -0.09 16 1 -0.01 0.05 -0.02 -0.05 -0.03 -0.03 0.22 -0.01 0.13 17 6 -0.03 0.00 -0.02 0.06 0.00 0.03 0.21 0.03 0.11 18 1 0.02 0.04 0.02 0.02 -0.05 -0.02 0.07 -0.10 0.02 19 1 0.00 -0.02 0.01 0.00 0.03 0.01 0.07 0.09 0.05 43 44 45 A A A Frequencies -- 1768.2042 2723.4181 2729.5727 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0620 4.7830 4.8046 IR Inten -- 7.0085 37.1033 41.5838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 3 6 -0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 0.05 6 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 7 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 -0.01 0.00 8 1 -0.05 0.00 -0.03 0.01 0.02 0.01 -0.06 -0.14 -0.05 9 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 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.12 -0.21 0.04 0.01 0.00 0.00 -0.06 -0.04 -0.05 15 1 -0.08 -0.10 -0.07 -0.02 -0.06 -0.02 0.19 0.60 0.23 16 1 0.11 -0.01 0.07 -0.06 0.01 -0.04 0.61 -0.12 0.35 17 6 -0.44 -0.05 -0.23 -0.02 0.08 0.01 0.00 0.01 0.00 18 1 -0.16 0.22 -0.04 0.48 -0.51 0.13 0.05 -0.05 0.01 19 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 -0.03 -0.06 -0.03 46 47 48 A A A Frequencies -- 2736.1299 2739.2878 2750.1060 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7347 4.7331 4.7824 IR Inten -- 101.5440 34.8890 135.0947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 2 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 3 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 6 1 0.06 -0.14 0.06 -0.04 0.08 -0.04 -0.07 0.18 -0.07 7 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 8 1 0.06 0.12 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 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 0.01 0.01 -0.01 0.00 -0.01 15 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 16 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.10 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.00 19 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2528 2780.2990 2790.1348 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.4986 217.5212 151.8265 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 0.03 0.00 0.03 6 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 0.02 -0.06 0.02 7 1 0.03 0.12 0.08 0.01 0.04 0.02 -0.01 -0.03 -0.02 8 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 9 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 -0.02 0.00 0.03 -0.05 0.01 15 1 0.01 0.02 0.01 0.10 0.26 0.11 0.22 0.58 0.25 16 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 -0.53 0.06 -0.32 17 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 0.02 0.00 0.01 18 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 -0.17 0.20 -0.04 19 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 -0.10 -0.25 -0.11 ------------------- - 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 -- 1157.632401915.471472101.06857 X 0.99861 -0.02359 0.04718 Y 0.02258 0.99950 0.02197 Z -0.04767 -0.02087 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07482 0.04522 0.04122 Rotational constants (GHZ): 1.55899 0.94219 0.85896 1 imaginary frequencies ignored. Zero-point vibrational energy 344899.9 (Joules/Mol) 82.43306 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.57 132.21 209.77 252.98 320.96 (Kelvin) 376.65 442.20 473.79 489.48 578.47 617.43 654.51 708.51 791.61 862.19 869.91 1038.20 1127.62 1185.95 1209.93 1242.44 1324.01 1360.99 1366.97 1412.58 1421.62 1476.20 1495.11 1636.34 1649.87 1669.78 1701.45 1790.58 1878.41 1912.01 1934.10 1972.95 2065.02 2158.15 2309.14 2537.79 2544.05 3918.39 3927.24 3936.68 3941.22 3956.78 3984.33 4000.23 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095630 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148975 Sum of electronic and thermal Free Energies= 0.102071 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.717 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.530 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.861 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103094D-43 -43.986767 -101.283274 Total V=0 0.273536D+17 16.437014 37.847624 Vib (Bot) 0.155858D-57 -57.807271 -133.106161 Vib (Bot) 1 0.359957D+01 0.556251 1.280814 Vib (Bot) 2 0.223667D+01 0.349602 0.804987 Vib (Bot) 3 0.139241D+01 0.143767 0.331037 Vib (Bot) 4 0.114394D+01 0.058404 0.134481 Vib (Bot) 5 0.885542D+00 -0.052791 -0.121555 Vib (Bot) 6 0.741299D+00 -0.130006 -0.299351 Vib (Bot) 7 0.616190D+00 -0.210285 -0.484200 Vib (Bot) 8 0.567645D+00 -0.245923 -0.566258 Vib (Bot) 9 0.545725D+00 -0.263026 -0.605640 Vib (Bot) 10 0.442645D+00 -0.353944 -0.814987 Vib (Bot) 11 0.406297D+00 -0.391157 -0.900671 Vib (Bot) 12 0.375464D+00 -0.425432 -0.979592 Vib (Bot) 13 0.335984D+00 -0.473681 -1.090691 Vib (Bot) 14 0.285178D+00 -0.544885 -1.254643 Vib (Bot) 15 0.249370D+00 -0.603156 -1.388819 Vib (Bot) 16 0.245790D+00 -0.609436 -1.403277 Vib (V=0) 0.413533D+03 2.616510 6.024738 Vib (V=0) 1 0.413413D+01 0.616384 1.419277 Vib (V=0) 2 0.279187D+01 0.445896 1.026713 Vib (V=0) 3 0.197946D+01 0.296547 0.682825 Vib (V=0) 4 0.174844D+01 0.242651 0.558725 Vib (V=0) 5 0.151695D+01 0.180971 0.416701 Vib (V=0) 6 0.139416D+01 0.144313 0.332293 Vib (V=0) 7 0.129353D+01 0.111777 0.257375 Vib (V=0) 8 0.125645D+01 0.099146 0.228293 Vib (V=0) 9 0.124015D+01 0.093473 0.215229 Vib (V=0) 10 0.116778D+01 0.067362 0.155107 Vib (V=0) 11 0.114426D+01 0.058527 0.134762 Vib (V=0) 12 0.112528D+01 0.051260 0.118031 Vib (V=0) 13 0.110240D+01 0.042339 0.097489 Vib (V=0) 14 0.107561D+01 0.031655 0.072887 Vib (V=0) 15 0.105874D+01 0.024787 0.057075 Vib (V=0) 16 0.105715D+01 0.024135 0.055574 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772662D+06 5.887990 13.557597 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002635 -0.000048278 0.000024756 2 6 0.000019685 0.000035140 -0.000007729 3 6 -0.000003125 0.000000976 -0.000008859 4 6 -0.000004756 0.000009640 0.000006658 5 1 -0.000000111 -0.000000889 0.000001042 6 1 0.000001827 -0.000000630 -0.000000995 7 1 0.000004921 0.000005967 -0.000001892 8 1 -0.000006242 0.000008253 0.000013150 9 8 -0.000007740 -0.000018298 0.000006574 10 8 -0.000002676 -0.000000113 0.000018702 11 16 0.000001428 0.000011919 -0.000049707 12 6 0.000007995 -0.000005899 0.000008943 13 6 -0.000014648 0.000004130 -0.000009914 14 6 0.000001056 -0.000002717 0.000000142 15 1 0.000000092 0.000000412 0.000000100 16 1 -0.000000186 0.000000031 -0.000000416 17 6 -0.000000167 0.000000459 -0.000000269 18 1 0.000000025 -0.000000062 -0.000000135 19 1 -0.000000012 -0.000000042 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049707 RMS 0.000012676 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039610 RMS 0.000012504 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 --- -0.06419 0.00216 0.01086 0.01139 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06072 0.07779 0.07987 0.08516 0.08589 Eigenvalues --- 0.09255 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14121 0.14727 0.14868 0.16121 Eigenvalues --- 0.18474 0.22919 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27185 0.27652 0.27936 0.28115 Eigenvalues --- 0.28713 0.36840 0.37732 0.39067 0.45014 Eigenvalues --- 0.49936 0.53990 0.61819 0.75673 0.76880 Eigenvalues --- 0.83800 Eigenvectors required to have negative eigenvalues: R8 R11 D2 D9 D4 1 0.77748 -0.21974 -0.18900 0.18254 -0.16067 R2 R1 D17 R6 D22 1 0.15874 -0.15187 0.14973 -0.14619 -0.14249 Angle between quadratic step and forces= 63.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024061 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62295 0.00004 0.00000 0.00005 0.00005 2.62300 R2 2.66844 -0.00001 0.00000 -0.00001 -0.00001 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R5 2.79268 0.00002 0.00000 0.00002 0.00002 2.79270 R6 2.62394 0.00001 0.00000 -0.00001 -0.00001 2.62393 R7 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 R8 3.67319 0.00001 0.00000 -0.00014 -0.00014 3.67305 R9 2.81293 -0.00001 0.00000 -0.00001 -0.00001 2.81291 R10 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R11 2.78072 0.00000 0.00000 0.00001 0.00001 2.78073 R12 2.70171 0.00000 0.00000 0.00001 0.00001 2.70171 R13 2.81185 0.00001 0.00000 0.00000 0.00000 2.81185 R14 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R15 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.09099 -0.00001 0.00000 0.00002 0.00002 2.09101 A2 2.10143 0.00000 0.00000 -0.00002 -0.00002 2.10142 A3 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A4 2.09270 0.00001 0.00000 -0.00001 -0.00001 2.09269 A5 2.09838 -0.00002 0.00000 -0.00001 -0.00001 2.09838 A6 2.03309 0.00001 0.00000 0.00000 0.00000 2.03309 A7 2.11553 0.00000 0.00000 0.00004 0.00004 2.11557 A8 1.70018 0.00004 0.00000 0.00007 0.00007 1.70025 A9 2.08776 -0.00001 0.00000 -0.00005 -0.00005 2.08770 A10 1.66711 -0.00002 0.00000 -0.00021 -0.00021 1.66690 A11 2.04567 0.00001 0.00000 0.00002 0.00002 2.04569 A12 1.58660 -0.00001 0.00000 0.00012 0.00012 1.58672 A13 2.06050 0.00002 0.00000 0.00002 0.00002 2.06052 A14 2.09726 -0.00001 0.00000 -0.00001 -0.00001 2.09725 A15 2.11450 -0.00001 0.00000 -0.00001 -0.00001 2.11449 A16 2.08075 0.00004 0.00000 0.00002 0.00002 2.08077 A17 2.24487 0.00001 0.00000 0.00000 0.00000 2.24486 A18 2.01234 0.00001 0.00000 0.00003 0.00003 2.01237 A19 2.10578 0.00000 0.00000 -0.00001 -0.00001 2.10577 A20 2.16492 0.00000 0.00000 -0.00002 -0.00002 2.16491 A21 2.01073 0.00001 0.00000 0.00000 0.00000 2.01072 A22 2.11990 0.00000 0.00000 0.00001 0.00001 2.11991 A23 2.15255 0.00000 0.00000 -0.00001 -0.00001 2.15254 A24 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A25 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A26 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A27 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A28 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A29 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 D1 -3.04713 -0.00001 0.00000 -0.00013 -0.00013 -3.04726 D2 0.46931 0.00000 0.00000 -0.00008 -0.00008 0.46924 D3 -0.04156 -0.00001 0.00000 -0.00014 -0.00014 -0.04170 D4 -2.80831 0.00000 0.00000 -0.00008 -0.00008 -2.80839 D5 0.00409 0.00000 0.00000 -0.00003 -0.00003 0.00406 D6 2.98929 0.00000 0.00000 -0.00009 -0.00009 2.98920 D7 -3.00293 -0.00001 0.00000 -0.00002 -0.00002 -3.00296 D8 -0.01773 0.00000 0.00000 -0.00008 -0.00008 -0.01782 D9 -0.41299 0.00001 0.00000 0.00024 0.00024 -0.41275 D10 2.72363 0.00000 0.00000 0.00026 0.00026 2.72388 D11 3.09110 0.00001 0.00000 0.00030 0.00030 3.09140 D12 -0.05547 0.00000 0.00000 0.00032 0.00032 -0.05515 D13 2.91557 0.00001 0.00000 -0.00004 -0.00004 2.91553 D14 -0.06801 0.00000 0.00000 0.00002 0.00002 -0.06798 D15 1.15135 0.00001 0.00000 0.00016 0.00016 1.15151 D16 -1.83223 0.00001 0.00000 0.00022 0.00022 -1.83201 D17 -0.51188 0.00000 0.00000 -0.00002 -0.00002 -0.51189 D18 2.78773 -0.00001 0.00000 0.00004 0.00004 2.78777 D19 -0.89779 -0.00002 0.00000 -0.00035 -0.00035 -0.89814 D20 -3.03613 -0.00002 0.00000 -0.00035 -0.00035 -3.03648 D21 1.19721 -0.00003 0.00000 -0.00037 -0.00037 1.19683 D22 0.53450 0.00000 0.00000 0.00019 0.00019 0.53469 D23 -2.58986 0.00001 0.00000 0.00020 0.00020 -2.58967 D24 -2.88170 0.00000 0.00000 0.00021 0.00021 -2.88149 D25 0.27712 0.00000 0.00000 0.00022 0.00022 0.27734 D26 -1.19437 -0.00003 0.00000 0.00004 0.00004 -1.19433 D27 1.96445 -0.00003 0.00000 0.00005 0.00005 1.96450 D28 1.85623 -0.00004 0.00000 -0.00036 -0.00036 1.85587 D29 -0.07281 -0.00001 0.00000 -0.00028 -0.00028 -0.07309 D30 3.07387 0.00000 0.00000 -0.00030 -0.00030 3.07357 D31 3.05090 -0.00001 0.00000 -0.00029 -0.00029 3.05061 D32 -0.08561 0.00000 0.00000 -0.00031 -0.00031 -0.08592 D33 3.11142 0.00000 0.00000 -0.00003 -0.00003 3.11138 D34 -0.02707 0.00000 0.00000 -0.00002 -0.00002 -0.02709 D35 -0.01138 0.00000 0.00000 -0.00002 -0.00002 -0.01140 D36 3.13331 0.00000 0.00000 -0.00001 -0.00001 3.13331 D37 -0.00738 0.00000 0.00000 -0.00003 -0.00003 -0.00740 D38 -3.13568 0.00000 0.00000 -0.00003 -0.00003 -3.13571 D39 3.12883 0.00000 0.00000 -0.00001 -0.00001 3.12882 D40 0.00053 0.00000 0.00000 -0.00002 -0.00002 0.00051 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000726 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-3.284133D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4778 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9438 -DE/DX = 0.0 ! ! R9 R(3,12) 1.4885 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0854 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4715 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4297 -DE/DX = 0.0 ! ! R13 R(12,13) 1.488 -DE/DX = 0.0 ! ! R14 R(12,17) 1.3399 -DE/DX = 0.0 ! ! R15 R(13,14) 1.3414 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0793 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0812 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0808 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.8051 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4032 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3363 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9027 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.2285 -DE/DX = 0.0 ! ! A6 A(8,2,13) 116.4878 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.211 -DE/DX = 0.0 ! ! A8 A(4,3,9) 97.4129 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.6196 -DE/DX = 0.0 ! ! A10 A(7,3,9) 95.5184 -DE/DX = 0.0 ! ! A11 A(7,3,12) 117.2081 -DE/DX = 0.0 ! ! A12 A(9,3,12) 90.9056 -DE/DX = 0.0 ! ! A13 A(1,4,3) 118.0582 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.1644 -DE/DX = 0.0 ! ! A15 A(3,4,6) 121.1519 -DE/DX = 0.0 ! ! A16 A(3,9,11) 119.218 -DE/DX = 0.0 ! ! A17 A(9,11,10) 128.6214 -DE/DX = 0.0 ! ! A18 A(3,12,13) 115.2988 -DE/DX = 0.0 ! ! A19 A(3,12,17) 120.6523 -DE/DX = 0.0 ! ! A20 A(13,12,17) 124.0409 -DE/DX = 0.0 ! ! A21 A(2,13,12) 115.2062 -DE/DX = 0.0 ! ! A22 A(2,13,14) 121.4611 -DE/DX = 0.0 ! ! A23 A(12,13,14) 123.3321 -DE/DX = 0.0 ! ! A24 A(13,14,15) 123.4102 -DE/DX = 0.0 ! ! A25 A(13,14,16) 123.6746 -DE/DX = 0.0 ! ! A26 A(15,14,16) 112.9114 -DE/DX = 0.0 ! ! A27 A(12,17,18) 123.517 -DE/DX = 0.0 ! ! A28 A(12,17,19) 123.4456 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.0372 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -174.5876 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 26.8896 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -2.3813 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) -160.9041 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.2344 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 171.2737 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -172.0553 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -1.016 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) -23.6627 -DE/DX = 0.0 ! ! D10 D(1,2,13,14) 156.0523 -DE/DX = 0.0 ! ! D11 D(8,2,13,12) 177.107 -DE/DX = 0.0 ! ! D12 D(8,2,13,14) -3.178 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 167.0499 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) -3.8966 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) 65.9677 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) -104.9788 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) -29.3284 -DE/DX = 0.0 ! ! D18 D(12,3,4,6) 159.7252 -DE/DX = 0.0 ! ! D19 D(4,3,9,11) -51.4396 -DE/DX = 0.0 ! ! D20 D(7,3,9,11) -173.9574 -DE/DX = 0.0 ! ! D21 D(12,3,9,11) 68.595 -DE/DX = 0.0 ! ! D22 D(4,3,12,13) 30.6248 -DE/DX = 0.0 ! ! D23 D(4,3,12,17) -148.3883 -DE/DX = 0.0 ! ! D24 D(7,3,12,13) -165.1091 -DE/DX = 0.0 ! ! D25 D(7,3,12,17) 15.8778 -DE/DX = 0.0 ! ! D26 D(9,3,12,13) -68.4322 -DE/DX = 0.0 ! ! D27 D(9,3,12,17) 112.5547 -DE/DX = 0.0 ! ! D28 D(3,9,11,10) 106.3543 -DE/DX = 0.0 ! ! D29 D(3,12,13,2) -4.1714 -DE/DX = 0.0 ! ! D30 D(3,12,13,14) 176.1196 -DE/DX = 0.0 ! ! D31 D(17,12,13,2) 174.8039 -DE/DX = 0.0 ! ! D32 D(17,12,13,14) -4.905 -DE/DX = 0.0 ! ! D33 D(3,12,17,18) 178.2711 -DE/DX = 0.0 ! ! D34 D(3,12,17,19) -1.5512 -DE/DX = 0.0 ! ! D35 D(13,12,17,18) -0.6521 -DE/DX = 0.0 ! ! D36 D(13,12,17,19) 179.5257 -DE/DX = 0.0 ! ! D37 D(2,13,14,15) -0.4226 -DE/DX = 0.0 ! ! D38 D(2,13,14,16) -179.661 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) 179.2687 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 16:27:32 2017.