Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9908. 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 14-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\ts pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.74877 -0.44335 0. C -0.60685 -0.89869 0.57001 C -1.09523 1.87024 0.34345 C -2.00196 0.97567 -0.12036 H -2.50575 -1.12752 -0.38361 H -0.40679 -1.96495 0.6653 H -1.26341 2.94403 0.25392 H -2.93038 1.29098 -0.5905 C 0.39732 0.01593 1.10678 C 0.13425 1.4432 0.99542 C 1.60103 -0.46131 1.56263 H 1.83878 -1.516 1.55153 H 2.23332 0.08492 2.2519 C 1.09726 2.36431 1.34256 H 1.01231 3.4107 1.07051 H 1.88735 2.16554 2.05878 S 2.98685 0.49449 -0.14792 O 2.44551 1.84481 -0.04032 O 4.25385 0.00231 0.28632 Add virtual bond connecting atoms O18 and C14 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3551 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4464 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.089 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.4605 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3556 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0906 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.4557 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0874 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4556 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3728 calculate D2E/DX2 analytically ! ! R12 R(10,14) 1.3771 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0812 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0832 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0848 calculate D2E/DX2 analytically ! ! R17 R(14,18) 2.0 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4588 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4269 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.8081 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.4883 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.7036 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 121.3731 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.572 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 117.0444 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.2339 calculate D2E/DX2 analytically ! ! A8 A(4,3,10) 121.6415 calculate D2E/DX2 analytically ! ! A9 A(7,3,10) 117.1205 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.1231 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 118.0279 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 121.8489 calculate D2E/DX2 analytically ! ! A13 A(2,9,10) 117.496 calculate D2E/DX2 analytically ! ! A14 A(2,9,11) 120.4787 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 121.6526 calculate D2E/DX2 analytically ! ! A16 A(3,10,9) 118.3307 calculate D2E/DX2 analytically ! ! A17 A(3,10,14) 120.4858 calculate D2E/DX2 analytically ! ! A18 A(9,10,14) 120.6775 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 121.9062 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 123.2197 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 111.7207 calculate D2E/DX2 analytically ! ! A22 A(10,14,15) 121.8273 calculate D2E/DX2 analytically ! ! A23 A(10,14,16) 123.5882 calculate D2E/DX2 analytically ! ! A24 A(10,14,18) 97.0875 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 113.5454 calculate D2E/DX2 analytically ! ! A26 A(15,14,18) 97.4683 calculate D2E/DX2 analytically ! ! A27 A(16,14,18) 85.2926 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.7803 calculate D2E/DX2 analytically ! ! A29 A(14,18,17) 122.7927 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -179.9965 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 1.215 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) -0.0652 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) -178.8537 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.2382 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 179.656 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 179.8279 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.2779 calculate D2E/DX2 analytically ! ! D9 D(1,2,9,10) -0.6232 calculate D2E/DX2 analytically ! ! D10 D(1,2,9,11) -173.7298 calculate D2E/DX2 analytically ! ! D11 D(6,2,9,10) -179.4618 calculate D2E/DX2 analytically ! ! D12 D(6,2,9,11) 7.4315 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 179.4356 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) -0.4545 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,1) -1.323 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,8) 178.7869 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,9) 1.8583 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,14) 173.7537 calculate D2E/DX2 analytically ! ! D19 D(7,3,10,9) -178.8705 calculate D2E/DX2 analytically ! ! D20 D(7,3,10,14) -6.9751 calculate D2E/DX2 analytically ! ! D21 D(2,9,10,3) -0.8699 calculate D2E/DX2 analytically ! ! D22 D(2,9,10,14) -172.7491 calculate D2E/DX2 analytically ! ! D23 D(11,9,10,3) 172.1508 calculate D2E/DX2 analytically ! ! D24 D(11,9,10,14) 0.2715 calculate D2E/DX2 analytically ! ! D25 D(2,9,11,12) -0.763 calculate D2E/DX2 analytically ! ! D26 D(2,9,11,13) -159.016 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) -173.5783 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,13) 28.1687 calculate D2E/DX2 analytically ! ! D29 D(3,10,14,15) -5.2616 calculate D2E/DX2 analytically ! ! D30 D(3,10,14,16) 162.3201 calculate D2E/DX2 analytically ! ! D31 D(3,10,14,18) -108.637 calculate D2E/DX2 analytically ! ! D32 D(9,10,14,15) 166.4424 calculate D2E/DX2 analytically ! ! D33 D(9,10,14,16) -25.9759 calculate D2E/DX2 analytically ! ! D34 D(9,10,14,18) 63.067 calculate D2E/DX2 analytically ! ! D35 D(10,14,18,17) -57.7562 calculate D2E/DX2 analytically ! ! D36 D(15,14,18,17) 178.7211 calculate D2E/DX2 analytically ! ! D37 D(16,14,18,17) 65.551 calculate D2E/DX2 analytically ! ! D38 D(19,17,18,14) -102.2033 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.748769 -0.443350 0.000000 2 6 0 -0.606850 -0.898692 0.570009 3 6 0 -1.095226 1.870236 0.343448 4 6 0 -2.001956 0.975669 -0.120357 5 1 0 -2.505746 -1.127516 -0.383612 6 1 0 -0.406791 -1.964952 0.665299 7 1 0 -1.263411 2.944026 0.253922 8 1 0 -2.930384 1.290984 -0.590495 9 6 0 0.397321 0.015932 1.106781 10 6 0 0.134254 1.443202 0.995420 11 6 0 1.601030 -0.461306 1.562625 12 1 0 1.838783 -1.515998 1.551533 13 1 0 2.233317 0.084918 2.251897 14 6 0 1.097265 2.364308 1.342557 15 1 0 1.012311 3.410700 1.070508 16 1 0 1.887353 2.165538 2.058779 17 16 0 2.986847 0.494490 -0.147920 18 8 0 2.445513 1.844813 -0.040321 19 8 0 4.253853 0.002313 0.286324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355074 0.000000 3 C 2.428529 2.820781 0.000000 4 C 1.446445 2.436423 1.355553 0.000000 5 H 1.090071 2.137185 3.391858 2.178645 0.000000 6 H 2.135135 1.089043 3.909757 3.436431 2.491410 7 H 3.431379 3.911197 1.090562 2.135407 4.304335 8 H 2.180095 3.397096 2.139062 1.087397 2.464196 9 C 2.457967 1.460486 2.499763 2.860680 3.457823 10 C 2.845296 2.492925 1.455694 2.454982 3.934452 11 C 3.696386 2.459944 3.767263 4.228336 4.593177 12 H 4.053190 2.706579 4.640523 4.873899 4.771858 13 H 4.605118 3.444238 4.231871 4.935439 5.556493 14 C 4.217263 3.761383 2.459540 3.697783 5.306051 15 H 4.860375 4.630663 2.709862 4.053805 5.923393 16 H 4.926078 4.222201 3.453308 4.614232 6.009059 17 S 4.829852 3.920590 4.335600 5.012029 5.731930 18 O 4.778003 4.149245 3.561566 4.532305 5.785114 19 O 6.025949 4.951637 5.666131 6.344127 6.886036 6 7 8 9 10 6 H 0.000000 7 H 5.000109 0.000000 8 H 4.306583 2.494872 0.000000 9 C 2.182980 3.472626 3.947166 0.000000 10 C 3.466587 2.180770 3.454026 1.455577 0.000000 11 C 2.664111 4.638319 5.314146 1.372758 2.469879 12 H 2.455518 5.585625 5.934002 2.149983 3.459992 13 H 3.699922 4.938978 6.016443 2.164932 2.798166 14 C 4.632856 2.663454 4.594634 2.461784 1.377073 15 H 5.574556 2.462418 4.774617 3.450214 2.155846 16 H 4.926036 3.713605 5.567232 2.783397 2.173904 17 S 4.269303 4.922031 5.986976 2.917008 3.216297 18 O 4.811220 3.879556 5.432281 2.975859 2.564365 19 O 5.073002 6.252593 7.351376 3.942864 4.421547 11 12 13 14 15 11 C 0.000000 12 H 1.081214 0.000000 13 H 1.083164 1.791396 0.000000 14 C 2.878594 3.956045 2.704280 0.000000 15 H 3.947303 5.018645 3.734617 1.084511 0.000000 16 H 2.688579 3.716634 2.118010 1.084768 1.814609 17 S 2.400000 2.871977 2.548466 3.047665 3.726612 18 O 2.932707 3.767913 2.897675 2.000000 2.395832 19 O 2.980161 3.120671 2.820083 4.081507 4.768610 16 17 18 19 16 H 0.000000 17 S 2.978390 0.000000 18 O 2.195593 1.458764 0.000000 19 O 3.663531 1.426923 2.602229 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.747772 -1.093038 -0.469114 2 6 0 -1.605853 -1.548380 0.100895 3 6 0 -2.094229 1.220548 -0.125666 4 6 0 -3.000959 0.325981 -0.589471 5 1 0 -3.504749 -1.777204 -0.852726 6 1 0 -1.405794 -2.614640 0.196185 7 1 0 -2.262414 2.294338 -0.215192 8 1 0 -3.929387 0.641296 -1.059609 9 6 0 -0.601683 -0.633756 0.637667 10 6 0 -0.864750 0.793514 0.526306 11 6 0 0.602026 -1.110994 1.093511 12 1 0 0.839779 -2.165686 1.082419 13 1 0 1.234313 -0.564770 1.782783 14 6 0 0.098261 1.714620 0.873443 15 1 0 0.013307 2.761012 0.601394 16 1 0 0.888349 1.515850 1.589665 17 16 0 1.987843 -0.155198 -0.617034 18 8 0 1.446509 1.195125 -0.509435 19 8 0 3.254849 -0.647375 -0.182790 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0172028 0.6904883 0.5923684 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4719997451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.356313143311E-02 A.U. after 22 cycles NFock= 21 Conv=0.72D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=6.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=9.05D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.46D-04 Max=5.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.75D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.50D-06 Max=2.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.12D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.66D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.48D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.19D-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 -- -1.17036 -1.10101 -1.08253 -1.01649 -0.99012 Alpha occ. eigenvalues -- -0.90384 -0.84757 -0.77479 -0.75076 -0.71702 Alpha occ. eigenvalues -- -0.63538 -0.61213 -0.59172 -0.56592 -0.54707 Alpha occ. eigenvalues -- -0.54126 -0.52932 -0.51817 -0.51249 -0.49643 Alpha occ. eigenvalues -- -0.48080 -0.45683 -0.44770 -0.43498 -0.42976 Alpha occ. eigenvalues -- -0.39916 -0.37749 -0.34516 -0.31020 Alpha virt. eigenvalues -- -0.03512 -0.01762 0.02045 0.03126 0.04161 Alpha virt. eigenvalues -- 0.08913 0.09989 0.14111 0.14242 0.15936 Alpha virt. eigenvalues -- 0.16801 0.18096 0.18656 0.19130 0.20448 Alpha virt. eigenvalues -- 0.20629 0.20948 0.21163 0.21441 0.22160 Alpha virt. eigenvalues -- 0.22343 0.22484 0.23729 0.27423 0.28384 Alpha virt. eigenvalues -- 0.28940 0.29535 0.32616 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.054988 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.260877 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.063965 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.226272 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859628 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840032 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.858423 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846023 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.792603 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.163035 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.548385 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824846 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.823944 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.066180 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853320 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.855706 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808741 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628088 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624943 Mulliken charges: 1 1 C -0.054988 2 C -0.260877 3 C -0.063965 4 C -0.226272 5 H 0.140372 6 H 0.159968 7 H 0.141577 8 H 0.153977 9 C 0.207397 10 C -0.163035 11 C -0.548385 12 H 0.175154 13 H 0.176056 14 C -0.066180 15 H 0.146680 16 H 0.144294 17 S 1.191259 18 O -0.628088 19 O -0.624943 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085384 2 C -0.100910 3 C 0.077612 4 C -0.072295 9 C 0.207397 10 C -0.163035 11 C -0.197175 14 C 0.224794 17 S 1.191259 18 O -0.628088 19 O -0.624943 APT charges: 1 1 C -0.054988 2 C -0.260877 3 C -0.063965 4 C -0.226272 5 H 0.140372 6 H 0.159968 7 H 0.141577 8 H 0.153977 9 C 0.207397 10 C -0.163035 11 C -0.548385 12 H 0.175154 13 H 0.176056 14 C -0.066180 15 H 0.146680 16 H 0.144294 17 S 1.191259 18 O -0.628088 19 O -0.624943 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.085384 2 C -0.100910 3 C 0.077612 4 C -0.072295 9 C 0.207397 10 C -0.163035 11 C -0.197175 14 C 0.224794 17 S 1.191259 18 O -0.628088 19 O -0.624943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4816 Y= 0.7204 Z= -0.5300 Tot= 2.6378 N-N= 3.374719997451D+02 E-N=-6.034655167363D+02 KE=-3.431266883554D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.188 -15.567 106.944 17.169 -1.731 38.805 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 0.000006319 0.000002111 -0.000003732 2 6 -0.000012048 -0.000001656 0.000005727 3 6 -0.000016500 0.000008876 -0.000002384 4 6 0.000004000 -0.000004356 0.000009621 5 1 -0.000000655 0.000001127 -0.000000225 6 1 0.000000901 0.000001935 0.000004161 7 1 0.000004036 -0.000003431 -0.000000976 8 1 0.000000262 -0.000001017 -0.000006068 9 6 -0.000009894 -0.000009488 -0.000009045 10 6 0.000008669 -0.000000573 0.000001924 11 6 0.002726426 0.001870657 -0.003365849 12 1 0.000001386 0.000004152 -0.000002307 13 1 0.000001692 -0.000000440 0.000009917 14 6 0.000691087 -0.000261369 -0.000678080 15 1 -0.000003687 0.000003073 -0.000004731 16 1 -0.000007056 -0.000005443 -0.000010925 17 16 -0.002704977 -0.001865251 0.003383370 18 8 -0.000678579 0.000266382 0.000679235 19 8 -0.000011381 -0.000005289 -0.000009633 ------------------------------------------------------------------- Cartesian Forces: Max 0.003383370 RMS 0.000903261 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012905561 RMS 0.002579875 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08585 0.00709 0.00851 0.00910 0.01120 Eigenvalues --- 0.01639 0.01983 0.02269 0.02292 0.02450 Eigenvalues --- 0.02544 0.02797 0.03045 0.03271 0.04345 Eigenvalues --- 0.04959 0.06423 0.07048 0.07883 0.08459 Eigenvalues --- 0.10268 0.10711 0.10935 0.10967 0.11182 Eigenvalues --- 0.11215 0.14195 0.14848 0.15034 0.16484 Eigenvalues --- 0.19992 0.23613 0.25802 0.26251 0.26372 Eigenvalues --- 0.26654 0.27393 0.27501 0.27959 0.28061 Eigenvalues --- 0.29292 0.40557 0.41588 0.42438 0.45499 Eigenvalues --- 0.49583 0.61738 0.63728 0.66891 0.70735 Eigenvalues --- 0.85494 Eigenvectors required to have negative eigenvalues: R17 D28 D26 R18 D33 1 -0.71063 0.30486 0.25666 0.21669 -0.18420 A28 R11 R12 D30 D34 1 -0.16318 0.15899 0.14213 -0.13906 -0.13769 RFO step: Lambda0=1.074453021D-03 Lambda=-1.44188165D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02796091 RMS(Int)= 0.00039971 Iteration 2 RMS(Cart)= 0.00056093 RMS(Int)= 0.00017727 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00017727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56072 0.00034 0.00000 -0.00158 -0.00158 2.55913 R2 2.73339 0.00058 0.00000 0.00299 0.00298 2.73637 R3 2.05994 0.00000 0.00000 0.00018 0.00018 2.06011 R4 2.05799 0.00000 0.00000 0.00043 0.00043 2.05842 R5 2.75992 -0.00021 0.00000 0.00120 0.00120 2.76111 R6 2.56162 0.00024 0.00000 -0.00274 -0.00274 2.55889 R7 2.06086 0.00000 0.00000 0.00015 0.00015 2.06102 R8 2.75086 -0.00033 0.00000 0.00606 0.00607 2.75693 R9 2.05488 0.00000 0.00000 0.00054 0.00054 2.05543 R10 2.75064 -0.00217 0.00000 0.00713 0.00713 2.75777 R11 2.59414 0.00063 0.00000 -0.00137 -0.00137 2.59277 R12 2.60229 -0.00230 0.00000 -0.01292 -0.01292 2.58937 R13 2.04320 0.00000 0.00000 0.00256 0.00256 2.04576 R14 2.04688 0.00001 0.00000 0.00376 0.00376 2.05064 R15 2.04943 0.00000 0.00000 -0.00175 -0.00175 2.04768 R16 2.04992 -0.00001 0.00000 -0.00199 -0.00199 2.04793 R17 3.77945 -0.00467 0.00000 0.14426 0.14426 3.92371 R18 2.75666 0.00047 0.00000 -0.00965 -0.00965 2.74701 R19 2.69649 -0.00001 0.00000 0.00213 0.00213 2.69862 A1 2.10850 0.00010 0.00000 0.00023 0.00023 2.10873 A2 2.12037 -0.00005 0.00000 0.00077 0.00078 2.12115 A3 2.05432 -0.00005 0.00000 -0.00101 -0.00100 2.05331 A4 2.11836 0.00035 0.00000 0.00007 0.00007 2.11843 A5 2.12183 -0.00066 0.00000 0.00076 0.00076 2.12259 A6 2.04281 0.00031 0.00000 -0.00082 -0.00082 2.04199 A7 2.11593 0.00047 0.00000 0.00136 0.00136 2.11729 A8 2.12304 -0.00093 0.00000 0.00091 0.00091 2.12395 A9 2.04414 0.00046 0.00000 -0.00226 -0.00226 2.04188 A10 2.09654 0.00001 0.00000 0.00103 0.00103 2.09757 A11 2.05997 -0.00001 0.00000 -0.00158 -0.00158 2.05840 A12 2.12667 0.00000 0.00000 0.00055 0.00055 2.12721 A13 2.05069 0.00035 0.00000 0.00031 0.00031 2.05100 A14 2.10275 0.00238 0.00000 -0.00006 -0.00006 2.10269 A15 2.12324 -0.00289 0.00000 -0.00055 -0.00056 2.12268 A16 2.06526 0.00110 0.00000 -0.00317 -0.00317 2.06209 A17 2.10287 0.00493 0.00000 -0.00036 -0.00037 2.10250 A18 2.10622 -0.00620 0.00000 0.00426 0.00425 2.11047 A19 2.12766 0.00000 0.00000 -0.00126 -0.00134 2.12632 A20 2.15059 0.00000 0.00000 -0.00408 -0.00416 2.14643 A21 1.94989 0.00000 0.00000 -0.00187 -0.00195 1.94794 A22 2.12629 0.00136 0.00000 0.00528 0.00492 2.13121 A23 2.15702 -0.00055 0.00000 0.00824 0.00715 2.16417 A24 1.69450 -0.00999 0.00000 -0.02430 -0.02410 1.67040 A25 1.98174 -0.00024 0.00000 -0.00250 -0.00276 1.97898 A26 1.70114 0.00777 0.00000 0.02349 0.02353 1.72468 A27 1.48864 0.00018 0.00000 -0.05241 -0.05225 1.43638 A28 2.24764 0.00003 0.00000 -0.00113 -0.00113 2.24651 A29 2.14314 -0.01291 0.00000 -0.01426 -0.01426 2.12888 D1 -3.14153 0.00097 0.00000 -0.00015 -0.00015 3.14151 D2 0.02121 0.00050 0.00000 -0.00086 -0.00086 0.02035 D3 -0.00114 0.00037 0.00000 0.00004 0.00004 -0.00109 D4 -3.12159 -0.00010 0.00000 -0.00067 -0.00067 -3.12225 D5 -0.00416 -0.00039 0.00000 -0.00086 -0.00086 -0.00502 D6 3.13559 -0.00049 0.00000 -0.00097 -0.00098 3.13461 D7 3.13859 0.00019 0.00000 -0.00104 -0.00104 3.13755 D8 -0.00485 0.00009 0.00000 -0.00116 -0.00116 -0.00601 D9 -0.01088 0.00029 0.00000 0.00126 0.00126 -0.00961 D10 -3.03216 0.00201 0.00000 0.00409 0.00409 -3.02807 D11 -3.13220 -0.00016 0.00000 0.00057 0.00057 -3.13163 D12 0.12970 0.00156 0.00000 0.00340 0.00340 0.13310 D13 3.13174 -0.00007 0.00000 0.00098 0.00098 3.13272 D14 -0.00793 0.00004 0.00000 0.00110 0.00110 -0.00683 D15 -0.02309 -0.00053 0.00000 0.00212 0.00211 -0.02098 D16 3.12042 -0.00042 0.00000 0.00224 0.00224 3.12266 D17 0.03243 0.00133 0.00000 -0.00172 -0.00171 0.03072 D18 3.03257 -0.00046 0.00000 0.00437 0.00436 3.03693 D19 -3.12188 0.00088 0.00000 -0.00060 -0.00060 -3.12248 D20 -0.12174 -0.00091 0.00000 0.00548 0.00547 -0.11627 D21 -0.01518 -0.00118 0.00000 0.00002 0.00002 -0.01517 D22 -3.01504 -0.00032 0.00000 -0.00569 -0.00569 -3.02073 D23 3.00460 -0.00253 0.00000 -0.00280 -0.00280 3.00179 D24 0.00474 -0.00167 0.00000 -0.00851 -0.00851 -0.00377 D25 -0.01332 -0.00077 0.00000 -0.01948 -0.01947 -0.03278 D26 -2.77535 -0.00077 0.00000 0.00485 0.00484 -2.77051 D27 -3.02951 0.00078 0.00000 -0.01660 -0.01659 -3.04610 D28 0.49164 0.00078 0.00000 0.00773 0.00772 0.49936 D29 -0.09183 -0.00265 0.00000 -0.01562 -0.01567 -0.10750 D30 2.83302 0.00072 0.00000 0.04910 0.04919 2.88221 D31 -1.89607 -0.00575 0.00000 -0.02925 -0.02930 -1.92537 D32 2.90497 -0.00386 0.00000 -0.01001 -0.01005 2.89492 D33 -0.45337 -0.00049 0.00000 0.05472 0.05481 -0.39855 D34 1.10073 -0.00696 0.00000 -0.02363 -0.02368 1.07705 D35 -1.00804 0.00068 0.00000 0.01321 0.01249 -0.99555 D36 3.11927 -0.00017 0.00000 0.00802 0.00792 3.12719 D37 1.14408 0.00032 0.00000 0.01696 0.01779 1.16187 D38 -1.78378 -0.00001 0.00000 -0.02946 -0.02946 -1.81324 Item Value Threshold Converged? Maximum Force 0.012906 0.000450 NO RMS Force 0.002580 0.000300 NO Maximum Displacement 0.124866 0.001800 NO RMS Displacement 0.028212 0.001200 NO Predicted change in Energy=-1.933738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.738978 -0.443033 -0.006474 2 6 0 -0.593520 -0.891685 0.559736 3 6 0 -1.110135 1.875680 0.354149 4 6 0 -2.006037 0.975904 -0.116342 5 1 0 -2.490157 -1.130741 -0.395380 6 1 0 -0.383421 -1.956921 0.647120 7 1 0 -1.288714 2.948587 0.273644 8 1 0 -2.937710 1.284276 -0.585331 9 6 0 0.403612 0.027793 1.103016 10 6 0 0.127542 1.457327 1.003408 11 6 0 1.612633 -0.441902 1.550381 12 1 0 1.852879 -1.497460 1.543892 13 1 0 2.237671 0.105923 2.248072 14 6 0 1.072304 2.383429 1.360205 15 1 0 0.984260 3.429266 1.090695 16 1 0 1.892266 2.181816 2.039509 17 16 0 2.978686 0.444846 -0.132655 18 8 0 2.473714 1.805977 -0.058871 19 8 0 4.241817 -0.063763 0.297626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354236 0.000000 3 C 2.429387 2.822669 0.000000 4 C 1.448024 2.437247 1.354104 0.000000 5 H 1.090166 2.136967 3.391876 2.179493 0.000000 6 H 2.134613 1.089269 3.911876 3.437618 2.491529 7 H 3.432826 3.913161 1.090643 2.134976 4.304879 8 H 2.180741 3.397235 2.138320 1.087685 2.463471 9 C 2.458321 1.461118 2.503382 2.862195 3.458511 10 C 2.848706 2.496925 1.458904 2.457187 3.937900 11 C 3.695551 2.459837 3.770362 4.228820 4.592753 12 H 4.051776 2.705623 4.644676 4.874950 4.770453 13 H 4.604136 3.444031 4.234004 4.935218 5.556036 14 C 4.214263 3.760598 2.456216 3.692899 5.303075 15 H 4.859476 4.630543 2.709728 4.051889 5.922302 16 H 4.925628 4.220814 3.456670 4.615050 6.008939 17 S 4.802146 3.876387 4.359211 5.012958 5.697346 18 O 4.775726 4.131341 3.608243 4.556368 5.777332 19 O 6.000519 4.912702 5.692805 6.347280 6.851144 6 7 8 9 10 6 H 0.000000 7 H 5.002305 0.000000 8 H 4.306818 2.495387 0.000000 9 C 2.183198 3.476042 3.948886 0.000000 10 C 3.470607 2.182245 3.456849 1.459351 0.000000 11 C 2.663718 4.641476 5.314751 1.372035 2.472196 12 H 2.452824 5.590212 5.934761 2.149684 3.464055 13 H 3.699797 4.941103 6.016748 2.163568 2.797880 14 C 4.633170 2.659779 4.590584 2.462177 1.370236 15 H 5.574793 2.462730 4.774086 3.450699 2.151773 16 H 4.924088 3.718179 5.569922 2.780813 2.170862 17 S 4.204795 4.964323 5.992771 2.886489 3.231838 18 O 4.777138 3.946136 5.461945 2.966015 2.598945 19 O 5.009892 6.297746 7.358154 3.922863 4.442871 11 12 13 14 15 11 C 0.000000 12 H 1.082572 0.000000 13 H 1.085154 1.792978 0.000000 14 C 2.882815 3.962870 2.708030 0.000000 15 H 3.948685 5.023198 3.735662 1.083587 0.000000 16 H 2.683531 3.712716 2.114742 1.083716 1.811313 17 S 2.342014 2.801928 2.516313 3.101778 3.792239 18 O 2.895534 3.723840 2.875394 2.076337 2.484963 19 O 2.936833 3.052161 2.801720 4.142902 4.841682 16 17 18 19 16 H 0.000000 17 S 2.985911 0.000000 18 O 2.209646 1.453657 0.000000 19 O 3.687434 1.428050 2.597924 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.717730 -1.140385 -0.449492 2 6 0 -1.563576 -1.555399 0.124655 3 6 0 -2.130891 1.196841 -0.141409 4 6 0 -3.010791 0.270659 -0.590363 5 1 0 -3.456705 -1.850138 -0.821821 6 1 0 -1.333952 -2.614426 0.235298 7 1 0 -2.329131 2.264263 -0.245396 8 1 0 -3.948516 0.551507 -1.064552 9 6 0 -0.582731 -0.606061 0.645779 10 6 0 -0.884983 0.815639 0.514943 11 6 0 0.635215 -1.043591 1.101472 12 1 0 0.894687 -2.094477 1.118001 13 1 0 1.251002 -0.469107 1.785819 14 6 0 0.043149 1.766503 0.849568 15 1 0 -0.064309 2.804319 0.557075 16 1 0 0.867491 1.595002 1.531834 17 16 0 1.982775 -0.169676 -0.603047 18 8 0 1.453122 1.183326 -0.558643 19 8 0 3.255511 -0.645496 -0.163659 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0147786 0.6914771 0.5923965 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4072169115 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\ts pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.013628 0.000007 -0.005593 Ang= 1.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372354761510E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102405 0.000147699 -0.000052522 2 6 0.000157494 0.000041601 0.000122996 3 6 0.000186981 0.000019998 0.000171139 4 6 -0.000070401 -0.000192905 -0.000035007 5 1 0.000002345 -0.000001101 -0.000000396 6 1 -0.000004113 0.000002025 -0.000000029 7 1 -0.000000641 -0.000002550 -0.000003493 8 1 0.000007362 0.000000569 -0.000004786 9 6 -0.000529765 0.000194655 -0.000047852 10 6 -0.000659630 -0.000631803 -0.000330881 11 6 0.000417271 0.000002838 -0.000099203 12 1 -0.000078332 -0.000097335 0.000129330 13 1 -0.000090403 -0.000022444 0.000207888 14 6 0.000811274 0.000130904 -0.000377664 15 1 -0.000128842 0.000186998 0.000193419 16 1 0.000073419 0.000018717 0.000100963 17 16 0.000156055 -0.000549619 -0.000239554 18 8 -0.000245172 0.000763917 0.000239824 19 8 0.000097502 -0.000012163 0.000025827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811274 RMS 0.000256011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000876170 RMS 0.000185634 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08593 0.00707 0.00846 0.00909 0.01120 Eigenvalues --- 0.01652 0.01951 0.02275 0.02288 0.02472 Eigenvalues --- 0.02599 0.02784 0.03047 0.03261 0.04346 Eigenvalues --- 0.04959 0.06422 0.07050 0.07882 0.08463 Eigenvalues --- 0.10270 0.10715 0.10942 0.11011 0.11192 Eigenvalues --- 0.11217 0.14193 0.14848 0.15033 0.16484 Eigenvalues --- 0.20005 0.23619 0.25802 0.26251 0.26371 Eigenvalues --- 0.26652 0.27393 0.27501 0.27960 0.28061 Eigenvalues --- 0.29275 0.40556 0.41593 0.42439 0.45499 Eigenvalues --- 0.49614 0.61776 0.63728 0.66909 0.70740 Eigenvalues --- 0.85814 Eigenvectors required to have negative eigenvalues: R17 D28 D26 R18 D33 1 -0.70941 0.30530 0.25547 0.21397 -0.18641 A28 R11 D34 R12 D30 1 -0.16275 0.15832 -0.14173 0.13915 -0.13893 RFO step: Lambda0=7.371532541D-07 Lambda=-1.10536126D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00332571 RMS(Int)= 0.00000714 Iteration 2 RMS(Cart)= 0.00000915 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55913 0.00008 0.00000 0.00009 0.00009 2.55922 R2 2.73637 -0.00015 0.00000 -0.00010 -0.00010 2.73627 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.05842 0.00000 0.00000 -0.00004 -0.00004 2.05838 R5 2.76111 -0.00011 0.00000 -0.00009 -0.00009 2.76102 R6 2.55889 0.00011 0.00000 0.00019 0.00019 2.55908 R7 2.06102 0.00000 0.00000 -0.00002 -0.00002 2.06100 R8 2.75693 -0.00014 0.00000 -0.00048 -0.00048 2.75644 R9 2.05543 0.00000 0.00000 -0.00004 -0.00004 2.05539 R10 2.75777 -0.00014 0.00000 -0.00011 -0.00011 2.75766 R11 2.59277 0.00034 0.00000 -0.00023 -0.00023 2.59254 R12 2.58937 0.00088 0.00000 0.00080 0.00080 2.59017 R13 2.04576 0.00008 0.00000 0.00005 0.00005 2.04581 R14 2.05064 0.00007 0.00000 -0.00014 -0.00014 2.05050 R15 2.04768 0.00014 0.00000 0.00036 0.00036 2.04804 R16 2.04793 0.00012 0.00000 0.00046 0.00046 2.04839 R17 3.92371 -0.00007 0.00000 -0.00086 -0.00086 3.92285 R18 2.74701 0.00062 0.00000 0.00081 0.00081 2.74782 R19 2.69862 0.00010 0.00000 -0.00031 -0.00031 2.69832 A1 2.10873 -0.00003 0.00000 0.00007 0.00007 2.10880 A2 2.12115 0.00001 0.00000 -0.00008 -0.00008 2.12107 A3 2.05331 0.00002 0.00000 0.00001 0.00001 2.05332 A4 2.11843 -0.00001 0.00000 0.00002 0.00002 2.11846 A5 2.12259 0.00001 0.00000 -0.00014 -0.00014 2.12245 A6 2.04199 0.00000 0.00000 0.00012 0.00012 2.04211 A7 2.11729 -0.00002 0.00000 -0.00003 -0.00003 2.11726 A8 2.12395 0.00003 0.00000 -0.00015 -0.00015 2.12380 A9 2.04188 -0.00001 0.00000 0.00019 0.00019 2.04208 A10 2.09757 -0.00003 0.00000 0.00000 0.00000 2.09757 A11 2.05840 0.00002 0.00000 0.00006 0.00006 2.05845 A12 2.12721 0.00001 0.00000 -0.00006 -0.00006 2.12716 A13 2.05100 0.00002 0.00000 -0.00003 -0.00003 2.05097 A14 2.10269 -0.00004 0.00000 0.00045 0.00045 2.10314 A15 2.12268 0.00003 0.00000 -0.00027 -0.00027 2.12241 A16 2.06209 0.00000 0.00000 0.00028 0.00028 2.06236 A17 2.10250 -0.00014 0.00000 0.00051 0.00051 2.10302 A18 2.11047 0.00015 0.00000 -0.00046 -0.00046 2.11001 A19 2.12632 -0.00006 0.00000 -0.00007 -0.00007 2.12626 A20 2.14643 -0.00008 0.00000 0.00010 0.00010 2.14654 A21 1.94794 0.00003 0.00000 0.00000 0.00000 1.94794 A22 2.13121 -0.00003 0.00000 0.00025 0.00024 2.13146 A23 2.16417 0.00001 0.00000 0.00004 0.00003 2.16421 A24 1.67040 0.00061 0.00000 0.00281 0.00281 1.67320 A25 1.97898 -0.00002 0.00000 -0.00091 -0.00091 1.97806 A26 1.72468 -0.00031 0.00000 0.00330 0.00330 1.72797 A27 1.43638 -0.00002 0.00000 -0.00200 -0.00200 1.43439 A28 2.24651 -0.00006 0.00000 0.00016 0.00016 2.24667 A29 2.12888 0.00050 0.00000 -0.00091 -0.00091 2.12797 D1 3.14151 -0.00007 0.00000 -0.00017 -0.00017 3.14134 D2 0.02035 -0.00004 0.00000 -0.00022 -0.00022 0.02013 D3 -0.00109 -0.00003 0.00000 -0.00003 -0.00003 -0.00112 D4 -3.12225 0.00000 0.00000 -0.00008 -0.00008 -3.12233 D5 -0.00502 0.00003 0.00000 0.00013 0.00013 -0.00489 D6 3.13461 0.00003 0.00000 0.00013 0.00013 3.13474 D7 3.13755 -0.00001 0.00000 -0.00001 -0.00001 3.13754 D8 -0.00601 -0.00001 0.00000 0.00000 0.00000 -0.00601 D9 -0.00961 -0.00002 0.00000 -0.00034 -0.00034 -0.00995 D10 -3.02807 -0.00014 0.00000 -0.00158 -0.00158 -3.02965 D11 -3.13163 0.00001 0.00000 -0.00039 -0.00039 -3.13201 D12 0.13310 -0.00011 0.00000 -0.00163 -0.00163 0.13147 D13 3.13272 0.00000 0.00000 0.00006 0.00006 3.13278 D14 -0.00683 0.00000 0.00000 0.00006 0.00006 -0.00678 D15 -0.02098 0.00004 0.00000 0.00054 0.00054 -0.02044 D16 3.12266 0.00004 0.00000 0.00054 0.00054 3.12319 D17 0.03072 -0.00010 0.00000 -0.00108 -0.00108 0.02964 D18 3.03693 0.00002 0.00000 0.00168 0.00168 3.03861 D19 -3.12248 -0.00006 0.00000 -0.00062 -0.00062 -3.12310 D20 -0.11627 0.00006 0.00000 0.00214 0.00214 -0.11413 D21 -0.01517 0.00009 0.00000 0.00095 0.00095 -0.01422 D22 -3.02073 -0.00001 0.00000 -0.00190 -0.00190 -3.02263 D23 3.00179 0.00020 0.00000 0.00226 0.00226 3.00406 D24 -0.00377 0.00010 0.00000 -0.00059 -0.00059 -0.00436 D25 -0.03278 -0.00008 0.00000 -0.00104 -0.00104 -0.03382 D26 -2.77051 0.00025 0.00000 -0.00116 -0.00116 -2.77167 D27 -3.04610 -0.00020 0.00000 -0.00236 -0.00236 -3.04845 D28 0.49936 0.00013 0.00000 -0.00247 -0.00247 0.49688 D29 -0.10750 0.00030 0.00000 0.00616 0.00616 -0.10134 D30 2.88221 -0.00010 0.00000 0.00075 0.00075 2.88296 D31 -1.92537 0.00028 0.00000 0.00022 0.00022 -1.92515 D32 2.89492 0.00041 0.00000 0.00906 0.00906 2.90397 D33 -0.39855 0.00001 0.00000 0.00365 0.00365 -0.39491 D34 1.07705 0.00039 0.00000 0.00311 0.00311 1.08016 D35 -0.99555 0.00008 0.00000 0.00484 0.00485 -0.99070 D36 3.12719 0.00003 0.00000 0.00313 0.00312 3.13031 D37 1.16187 0.00003 0.00000 0.00455 0.00455 1.16642 D38 -1.81324 -0.00002 0.00000 -0.00516 -0.00516 -1.81840 Item Value Threshold Converged? Maximum Force 0.000876 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.013945 0.001800 NO RMS Displacement 0.003329 0.001200 NO Predicted change in Energy=-5.158243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.739534 -0.443471 -0.006363 2 6 0 -0.594429 -0.892387 0.560457 3 6 0 -1.109470 1.875207 0.352612 4 6 0 -2.005844 0.975467 -0.117335 5 1 0 -2.491016 -1.131094 -0.394824 6 1 0 -0.385007 -1.957659 0.648787 7 1 0 -1.287547 2.948129 0.271305 8 1 0 -2.937273 1.284012 -0.586647 9 6 0 0.403071 0.027041 1.103018 10 6 0 0.127954 1.456571 1.001594 11 6 0 1.611097 -0.442490 1.552853 12 1 0 1.850170 -1.498357 1.549837 13 1 0 2.236194 0.106775 2.249240 14 6 0 1.073066 2.382325 1.359997 15 1 0 0.982704 3.429750 1.096734 16 1 0 1.893376 2.179471 2.038902 17 16 0 2.980371 0.448805 -0.136542 18 8 0 2.477947 1.811038 -0.057475 19 8 0 4.242882 -0.063813 0.290247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354281 0.000000 3 C 2.429426 2.822772 0.000000 4 C 1.447970 2.437288 1.354205 0.000000 5 H 1.090161 2.136957 3.391928 2.179447 0.000000 6 H 2.134651 1.089249 3.911959 3.437627 2.491507 7 H 3.432833 3.913258 1.090635 2.135038 4.304895 8 H 2.180712 3.397275 2.138360 1.087664 2.463469 9 C 2.458224 1.461070 2.503319 2.862105 3.458402 10 C 2.848447 2.496807 1.458647 2.456941 3.937639 11 C 3.695658 2.460001 3.770117 4.228759 4.592925 12 H 4.052224 2.705945 4.644755 4.875255 4.771005 13 H 4.604013 3.444233 4.232968 4.934591 5.556070 14 C 4.214591 3.760790 2.456716 3.693433 5.303413 15 H 4.860992 4.632042 2.710630 4.053257 5.923916 16 H 4.925542 4.220341 3.457344 4.615506 6.008806 17 S 4.805269 3.881211 4.358978 5.013989 5.700777 18 O 4.782528 4.138821 3.611350 4.561376 5.784509 19 O 6.001785 4.915193 5.693097 6.347661 6.852284 6 7 8 9 10 6 H 0.000000 7 H 5.002382 0.000000 8 H 4.306831 2.495388 0.000000 9 C 2.183214 3.476017 3.948777 0.000000 10 C 3.470529 2.182135 3.456574 1.459292 0.000000 11 C 2.664114 4.641208 5.314692 1.371911 2.471848 12 H 2.453337 5.590273 5.935129 2.149554 3.463842 13 H 3.700545 4.939866 6.016054 2.163452 2.797006 14 C 4.633277 2.660429 4.591137 2.462173 1.370660 15 H 5.576331 2.463196 4.775373 3.451731 2.152460 16 H 4.923341 3.719342 5.570504 2.780259 2.171475 17 S 4.211126 4.962669 5.993219 2.890825 3.232217 18 O 4.785226 3.947154 5.466479 2.972289 2.601872 19 O 5.013238 6.297444 7.358003 3.925939 4.444121 11 12 13 14 15 11 C 0.000000 12 H 1.082598 0.000000 13 H 1.085078 1.792939 0.000000 14 C 2.882057 3.962275 2.705872 0.000000 15 H 3.949325 5.024345 3.733854 1.083777 0.000000 16 H 2.681530 3.710454 2.111358 1.083960 1.811132 17 S 2.350186 2.812947 2.522448 3.100958 3.794427 18 O 2.902236 3.732245 2.878175 2.075882 2.487605 19 O 2.943444 3.060973 2.809546 4.144356 4.846046 16 17 18 19 16 H 0.000000 17 S 2.984848 0.000000 18 O 2.207320 1.454083 0.000000 19 O 3.689213 1.427887 2.598263 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719851 -1.137864 -0.451746 2 6 0 -1.567078 -1.555083 0.123685 3 6 0 -2.129244 1.198305 -0.142534 4 6 0 -3.010323 0.273658 -0.592644 5 1 0 -3.459643 -1.846274 -0.824994 6 1 0 -1.339517 -2.614519 0.234475 7 1 0 -2.325593 2.266071 -0.246486 8 1 0 -3.947027 0.556266 -1.067756 9 6 0 -0.585200 -0.607492 0.645904 10 6 0 -0.884654 0.814672 0.514333 11 6 0 0.630796 -1.046733 1.104771 12 1 0 0.887814 -2.098204 1.124015 13 1 0 1.246680 -0.472237 1.788901 14 6 0 0.044675 1.763781 0.852338 15 1 0 -0.063599 2.803687 0.566952 16 1 0 0.868545 1.589388 1.534828 17 16 0 1.984131 -0.168359 -0.604123 18 8 0 1.458609 1.186498 -0.553656 19 8 0 3.255331 -0.650234 -0.167419 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117929 0.6907844 0.5919419 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3183993565 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\ts pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000755 0.000211 0.000461 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372757645567E-02 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000370 0.000000469 0.000001280 2 6 -0.000001089 -0.000003011 -0.000004157 3 6 0.000001954 -0.000006189 0.000001692 4 6 0.000001317 -0.000001829 -0.000000639 5 1 0.000000382 0.000000005 0.000000020 6 1 0.000000713 -0.000000015 -0.000000638 7 1 -0.000000547 -0.000000338 0.000000041 8 1 -0.000000240 0.000000319 0.000000624 9 6 0.000045952 0.000003038 -0.000016755 10 6 -0.000018589 0.000021777 0.000021246 11 6 0.000016337 0.000036203 -0.000019335 12 1 0.000020342 0.000028141 -0.000031931 13 1 0.000008401 -0.000008818 -0.000033387 14 6 0.000065530 -0.000000631 -0.000041025 15 1 -0.000028380 -0.000002135 -0.000007788 16 1 -0.000017021 0.000000743 0.000006494 17 16 -0.000064629 -0.000042842 0.000071551 18 8 -0.000009337 -0.000025918 0.000052012 19 8 -0.000020728 0.000001032 0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071551 RMS 0.000023472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000335921 RMS 0.000077652 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08050 0.00376 0.00743 0.00898 0.01117 Eigenvalues --- 0.01656 0.01688 0.02195 0.02281 0.02388 Eigenvalues --- 0.02635 0.02769 0.03046 0.03255 0.04350 Eigenvalues --- 0.04961 0.06458 0.07050 0.07885 0.08478 Eigenvalues --- 0.10278 0.10722 0.10945 0.11123 0.11211 Eigenvalues --- 0.11334 0.14197 0.14848 0.15031 0.16484 Eigenvalues --- 0.20049 0.23710 0.25814 0.26252 0.26371 Eigenvalues --- 0.26652 0.27396 0.27500 0.27967 0.28061 Eigenvalues --- 0.29232 0.40557 0.41602 0.42476 0.45497 Eigenvalues --- 0.49675 0.61943 0.63728 0.66932 0.70760 Eigenvalues --- 0.86771 Eigenvectors required to have negative eigenvalues: R17 D28 D26 R18 A28 1 -0.72713 0.29507 0.25162 0.21631 -0.16445 D33 R11 R12 R10 A26 1 -0.15983 0.15639 0.13967 -0.13664 0.13374 RFO step: Lambda0=7.694466784D-07 Lambda=-1.51279200D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00190465 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55922 0.00001 0.00000 -0.00004 -0.00004 2.55918 R2 2.73627 0.00002 0.00000 0.00006 0.00006 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R5 2.76102 0.00000 0.00000 0.00005 0.00005 2.76107 R6 2.55908 0.00001 0.00000 -0.00006 -0.00006 2.55902 R7 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R8 2.75644 -0.00001 0.00000 0.00013 0.00013 2.75657 R9 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R10 2.75766 -0.00006 0.00000 0.00017 0.00017 2.75783 R11 2.59254 -0.00001 0.00000 -0.00010 -0.00010 2.59244 R12 2.59017 -0.00008 0.00000 -0.00029 -0.00029 2.58989 R13 2.04581 -0.00002 0.00000 -0.00001 -0.00001 2.04581 R14 2.05050 -0.00002 0.00000 0.00001 0.00001 2.05051 R15 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R16 2.04839 -0.00001 0.00000 -0.00008 -0.00008 2.04830 R17 3.92285 -0.00013 0.00000 0.00377 0.00377 3.92662 R18 2.74782 0.00001 0.00000 -0.00028 -0.00028 2.74754 R19 2.69832 -0.00002 0.00000 -0.00004 -0.00004 2.69827 A1 2.10880 0.00000 0.00000 -0.00002 -0.00002 2.10878 A2 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.11846 0.00001 0.00000 0.00001 0.00001 2.11846 A5 2.12245 -0.00002 0.00000 0.00001 0.00001 2.12246 A6 2.04211 0.00001 0.00000 -0.00002 -0.00002 2.04209 A7 2.11726 0.00001 0.00000 -0.00002 -0.00002 2.11724 A8 2.12380 -0.00003 0.00000 0.00006 0.00006 2.12386 A9 2.04208 0.00001 0.00000 -0.00004 -0.00004 2.04203 A10 2.09757 0.00000 0.00000 0.00003 0.00003 2.09760 A11 2.05845 0.00000 0.00000 -0.00003 -0.00003 2.05843 A12 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A13 2.05097 0.00001 0.00000 0.00005 0.00005 2.05101 A14 2.10314 0.00007 0.00000 -0.00009 -0.00009 2.10305 A15 2.12241 -0.00008 0.00000 0.00005 0.00005 2.12246 A16 2.06236 0.00003 0.00000 -0.00014 -0.00014 2.06223 A17 2.10302 0.00016 0.00000 -0.00001 -0.00001 2.10301 A18 2.11001 -0.00020 0.00000 0.00022 0.00022 2.11023 A19 2.12626 0.00001 0.00000 0.00014 0.00014 2.12640 A20 2.14654 0.00002 0.00000 0.00011 0.00011 2.14665 A21 1.94794 -0.00001 0.00000 -0.00003 -0.00003 1.94791 A22 2.13146 0.00003 0.00000 -0.00040 -0.00041 2.13105 A23 2.16421 -0.00003 0.00000 0.00042 0.00042 2.16462 A24 1.67320 -0.00031 0.00000 -0.00018 -0.00018 1.67303 A25 1.97806 0.00001 0.00000 0.00004 0.00004 1.97810 A26 1.72797 0.00025 0.00000 0.00245 0.00245 1.73042 A27 1.43439 0.00001 0.00000 -0.00255 -0.00255 1.43184 A28 2.24667 0.00001 0.00000 0.00042 0.00042 2.24709 A29 2.12797 -0.00034 0.00000 0.00034 0.00034 2.12831 D1 3.14134 0.00003 0.00000 0.00027 0.00027 -3.14158 D2 0.02013 0.00002 0.00000 0.00016 0.00016 0.02029 D3 -0.00112 0.00001 0.00000 0.00015 0.00015 -0.00097 D4 -3.12233 0.00000 0.00000 0.00005 0.00005 -3.12228 D5 -0.00489 -0.00001 0.00000 -0.00005 -0.00005 -0.00494 D6 3.13474 -0.00002 0.00000 -0.00012 -0.00012 3.13463 D7 3.13754 0.00001 0.00000 0.00006 0.00006 3.13760 D8 -0.00601 0.00000 0.00000 -0.00001 -0.00001 -0.00602 D9 -0.00995 0.00001 0.00000 -0.00016 -0.00016 -0.01012 D10 -3.02965 0.00006 0.00000 -0.00024 -0.00024 -3.02989 D11 -3.13201 -0.00001 0.00000 -0.00026 -0.00026 -3.13228 D12 0.13147 0.00005 0.00000 -0.00034 -0.00034 0.13113 D13 3.13278 0.00000 0.00000 -0.00015 -0.00015 3.13263 D14 -0.00678 0.00000 0.00000 -0.00007 -0.00007 -0.00685 D15 -0.02044 -0.00002 0.00000 -0.00006 -0.00006 -0.02050 D16 3.12319 -0.00001 0.00000 0.00001 0.00001 3.12320 D17 0.02964 0.00004 0.00000 0.00005 0.00005 0.02969 D18 3.03861 -0.00002 0.00000 0.00066 0.00066 3.03927 D19 -3.12310 0.00003 0.00000 0.00013 0.00013 -3.12297 D20 -0.11413 -0.00003 0.00000 0.00074 0.00074 -0.11339 D21 -0.01422 -0.00003 0.00000 0.00006 0.00006 -0.01416 D22 -3.02263 0.00000 0.00000 -0.00054 -0.00054 -3.02317 D23 3.00406 -0.00008 0.00000 0.00012 0.00012 3.00418 D24 -0.00436 -0.00005 0.00000 -0.00047 -0.00047 -0.00483 D25 -0.03382 0.00001 0.00000 0.00000 0.00000 -0.03382 D26 -2.77167 -0.00005 0.00000 -0.00068 -0.00068 -2.77236 D27 -3.04845 0.00006 0.00000 -0.00007 -0.00007 -3.04853 D28 0.49688 0.00000 0.00000 -0.00076 -0.00076 0.49612 D29 -0.10134 -0.00007 0.00000 0.00062 0.00062 -0.10073 D30 2.88296 0.00001 0.00000 0.00106 0.00106 2.88402 D31 -1.92515 -0.00018 0.00000 -0.00212 -0.00212 -1.92727 D32 2.90397 -0.00012 0.00000 0.00122 0.00122 2.90519 D33 -0.39491 -0.00003 0.00000 0.00166 0.00166 -0.39325 D34 1.08016 -0.00022 0.00000 -0.00152 -0.00152 1.07864 D35 -0.99070 0.00003 0.00000 0.00455 0.00454 -0.98616 D36 3.13031 0.00002 0.00000 0.00445 0.00445 3.13476 D37 1.16642 0.00003 0.00000 0.00490 0.00490 1.17132 D38 -1.81840 0.00002 0.00000 -0.00518 -0.00518 -1.82358 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.010853 0.001800 NO RMS Displacement 0.001903 0.001200 NO Predicted change in Energy=-3.717261D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.738954 -0.443588 -0.006578 2 6 0 -0.593663 -0.892075 0.560153 3 6 0 -1.109854 1.875344 0.352585 4 6 0 -2.005827 0.975285 -0.117424 5 1 0 -2.490142 -1.131467 -0.395160 6 1 0 -0.383688 -1.957270 0.648178 7 1 0 -1.288340 2.948200 0.271229 8 1 0 -2.937359 1.283480 -0.586780 9 6 0 0.403421 0.027713 1.102936 10 6 0 0.127786 1.457245 1.001654 11 6 0 1.611471 -0.441484 1.552896 12 1 0 1.850996 -1.497245 1.549882 13 1 0 2.236673 0.108097 2.248951 14 6 0 1.072008 2.383407 1.360767 15 1 0 0.980257 3.430930 1.098355 16 1 0 1.892961 2.180958 2.038942 17 16 0 2.979267 0.447020 -0.136239 18 8 0 2.480491 1.810325 -0.055326 19 8 0 4.241208 -0.069556 0.287375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.429447 2.822790 0.000000 4 C 1.448001 2.437284 1.354172 0.000000 5 H 1.090163 2.136952 3.391936 2.179472 0.000000 6 H 2.134639 1.089256 3.911984 3.437639 2.491516 7 H 3.432850 3.913281 1.090640 2.135003 4.304891 8 H 2.180727 3.397264 2.138336 1.087672 2.463471 9 C 2.458235 1.461095 2.503351 2.862105 3.458423 10 C 2.848582 2.496941 1.458716 2.457016 3.937774 11 C 3.695580 2.459916 3.770153 4.228718 4.592845 12 H 4.052222 2.705947 4.644837 4.875284 4.771001 13 H 4.604061 3.444297 4.233038 4.934628 5.556133 14 C 4.214623 3.760881 2.456641 3.693363 5.303445 15 H 4.860749 4.631982 2.710090 4.052779 5.923658 16 H 4.925769 4.220622 3.457470 4.615638 6.009043 17 S 4.803291 3.878654 4.358896 5.013041 5.698516 18 O 4.783955 4.139107 3.614028 4.563793 5.785915 19 O 5.999054 4.911916 5.693923 6.346732 6.848691 6 7 8 9 10 6 H 0.000000 7 H 5.002412 0.000000 8 H 4.306834 2.495343 0.000000 9 C 2.183232 3.476066 3.948784 0.000000 10 C 3.470657 2.182174 3.456650 1.459381 0.000000 11 C 2.663978 4.641286 5.314656 1.371859 2.471914 12 H 2.453264 5.590381 5.935158 2.149589 3.463959 13 H 3.700608 4.939968 6.016103 2.163475 2.797026 14 C 4.633391 2.660324 4.591057 2.462271 1.370509 15 H 5.576352 2.462457 4.774824 3.451760 2.152091 16 H 4.923645 3.719428 5.570626 2.780521 2.171536 17 S 4.207776 4.963305 5.992421 2.889006 3.232073 18 O 4.784685 3.950378 5.469288 2.972120 2.603285 19 O 5.008323 6.299445 7.357083 3.924692 4.445397 11 12 13 14 15 11 C 0.000000 12 H 1.082595 0.000000 13 H 1.085085 1.792921 0.000000 14 C 2.882351 3.962581 2.705985 0.000000 15 H 3.949764 5.024836 3.734123 1.083782 0.000000 16 H 2.681917 3.710811 2.111633 1.083915 1.811122 17 S 2.348080 2.810011 2.521001 3.102943 3.797892 18 O 2.900383 3.730010 2.875191 2.077875 2.491595 19 O 2.942004 3.057013 2.810249 4.148858 4.852308 16 17 18 19 16 H 0.000000 17 S 2.986304 0.000000 18 O 2.206472 1.453935 0.000000 19 O 3.694193 1.427864 2.598369 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718114 -1.140500 -0.450518 2 6 0 -1.564834 -1.555387 0.125530 3 6 0 -2.130626 1.196901 -0.144538 4 6 0 -3.010418 0.270475 -0.593406 5 1 0 -3.456931 -1.850389 -0.822893 6 1 0 -1.335768 -2.614370 0.237603 7 1 0 -2.328343 2.264259 -0.250138 8 1 0 -3.947434 0.551174 -1.069052 9 6 0 -0.584285 -0.605773 0.646640 10 6 0 -0.885538 0.815916 0.513078 11 6 0 0.632089 -1.042891 1.106378 12 1 0 0.890510 -2.093984 1.127202 13 1 0 1.247491 -0.466511 1.789369 14 6 0 0.042003 1.766779 0.850453 15 1 0 -0.068582 2.806254 0.564366 16 1 0 0.866608 1.594546 1.532532 17 16 0 1.983344 -0.168634 -0.603377 18 8 0 1.460216 1.186998 -0.553146 19 8 0 3.254444 -0.652743 -0.168936 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0108595 0.6910123 0.5920030 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3186649779 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\ts pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000744 0.000014 -0.000237 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372755024790E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001079 0.000000031 -0.000004469 2 6 0.000002480 0.000001163 0.000000996 3 6 0.000000619 0.000001688 -0.000005524 4 6 0.000000210 0.000000608 -0.000001360 5 1 -0.000000294 0.000000134 0.000000103 6 1 -0.000002470 -0.000000274 0.000005131 7 1 -0.000001412 0.000000145 0.000004060 8 1 -0.000000853 -0.000000333 0.000001173 9 6 -0.000015910 0.000001833 -0.000011979 10 6 -0.000016328 -0.000010671 0.000035985 11 6 0.000001282 -0.000013669 0.000006903 12 1 -0.000005838 -0.000012447 0.000003750 13 1 -0.000009899 -0.000000273 0.000024134 14 6 -0.000010518 0.000016099 0.000030505 15 1 0.000032152 -0.000003977 -0.000034618 16 1 -0.000011031 -0.000008397 0.000012196 17 16 0.000055400 0.000024217 -0.000056545 18 8 -0.000023793 0.000007685 -0.000025373 19 8 0.000005122 -0.000003564 0.000014934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056545 RMS 0.000016537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000181716 RMS 0.000037729 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08908 0.00603 0.00755 0.00896 0.01117 Eigenvalues --- 0.01639 0.01936 0.02254 0.02277 0.02426 Eigenvalues --- 0.02558 0.02781 0.03044 0.03264 0.04346 Eigenvalues --- 0.04960 0.06457 0.07056 0.07901 0.08481 Eigenvalues --- 0.10280 0.10723 0.10945 0.11128 0.11212 Eigenvalues --- 0.11354 0.14196 0.14848 0.15033 0.16484 Eigenvalues --- 0.20058 0.23854 0.25836 0.26252 0.26374 Eigenvalues --- 0.26663 0.27400 0.27501 0.27969 0.28061 Eigenvalues --- 0.29319 0.40561 0.41603 0.42514 0.45500 Eigenvalues --- 0.49687 0.62020 0.63728 0.66934 0.70769 Eigenvalues --- 0.87060 Eigenvectors required to have negative eigenvalues: R17 D28 D26 R18 D33 1 -0.73707 0.28091 0.23738 0.21459 -0.17201 A28 R11 R12 D30 R10 1 -0.15922 0.15475 0.13892 -0.13865 -0.13583 RFO step: Lambda0=1.348646728D-07 Lambda=-6.12179647D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099130 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 0.00000 0.00000 2.55918 R2 2.73633 -0.00001 0.00000 -0.00001 -0.00001 2.73632 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R5 2.76107 0.00000 0.00000 0.00002 0.00002 2.76109 R6 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R7 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R8 2.75657 0.00001 0.00000 -0.00001 -0.00001 2.75656 R9 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R10 2.75783 0.00003 0.00000 0.00000 0.00000 2.75783 R11 2.59244 0.00001 0.00000 0.00000 0.00000 2.59243 R12 2.58989 0.00004 0.00000 0.00006 0.00006 2.58995 R13 2.04581 0.00001 0.00000 0.00000 0.00000 2.04581 R14 2.05051 0.00001 0.00000 -0.00002 -0.00002 2.05050 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R17 3.92662 0.00006 0.00000 -0.00088 -0.00088 3.92573 R18 2.74754 0.00000 0.00000 0.00002 0.00002 2.74755 R19 2.69827 0.00001 0.00000 0.00002 0.00002 2.69829 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11845 A5 2.12246 0.00001 0.00000 0.00002 0.00002 2.12248 A6 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04208 A7 2.11724 -0.00001 0.00000 0.00001 0.00001 2.11724 A8 2.12386 0.00001 0.00000 0.00000 0.00000 2.12386 A9 2.04203 -0.00001 0.00000 -0.00001 -0.00001 2.04202 A10 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A11 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A12 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A13 2.05101 0.00000 0.00000 -0.00004 -0.00004 2.05098 A14 2.10305 -0.00003 0.00000 -0.00003 -0.00003 2.10302 A15 2.12246 0.00004 0.00000 0.00006 0.00006 2.12252 A16 2.06223 -0.00001 0.00000 0.00003 0.00003 2.06225 A17 2.10301 -0.00007 0.00000 -0.00002 -0.00002 2.10299 A18 2.11023 0.00009 0.00000 -0.00008 -0.00008 2.11015 A19 2.12640 -0.00001 0.00000 -0.00004 -0.00004 2.12636 A20 2.14665 -0.00001 0.00000 -0.00003 -0.00003 2.14662 A21 1.94791 0.00001 0.00000 0.00005 0.00005 1.94796 A22 2.13105 -0.00001 0.00000 0.00016 0.00016 2.13121 A23 2.16462 0.00000 0.00000 -0.00024 -0.00024 2.16438 A24 1.67303 0.00015 0.00000 -0.00001 -0.00001 1.67302 A25 1.97810 0.00000 0.00000 0.00013 0.00013 1.97823 A26 1.73042 -0.00014 0.00000 -0.00151 -0.00151 1.72891 A27 1.43184 0.00000 0.00000 0.00118 0.00118 1.43301 A28 2.24709 -0.00001 0.00000 -0.00017 -0.00017 2.24692 A29 2.12831 0.00018 0.00000 -0.00005 -0.00005 2.12826 D1 -3.14158 -0.00001 0.00000 -0.00026 -0.00026 3.14134 D2 0.02029 -0.00001 0.00000 -0.00016 -0.00016 0.02013 D3 -0.00097 -0.00001 0.00000 -0.00016 -0.00016 -0.00113 D4 -3.12228 0.00000 0.00000 -0.00005 -0.00005 -3.12233 D5 -0.00494 0.00001 0.00000 0.00008 0.00008 -0.00486 D6 3.13463 0.00001 0.00000 0.00016 0.00016 3.13479 D7 3.13760 0.00000 0.00000 -0.00002 -0.00002 3.13758 D8 -0.00602 0.00000 0.00000 0.00006 0.00006 -0.00596 D9 -0.01012 0.00000 0.00000 0.00010 0.00010 -0.01002 D10 -3.02989 -0.00002 0.00000 0.00013 0.00013 -3.02976 D11 -3.13228 0.00001 0.00000 0.00020 0.00020 -3.13208 D12 0.13113 -0.00002 0.00000 0.00023 0.00023 0.13136 D13 3.13263 0.00000 0.00000 0.00016 0.00016 3.13280 D14 -0.00685 0.00000 0.00000 0.00008 0.00008 -0.00677 D15 -0.02050 0.00001 0.00000 0.00006 0.00006 -0.02044 D16 3.12320 0.00000 0.00000 -0.00003 -0.00003 3.12318 D17 0.02969 -0.00002 0.00000 -0.00011 -0.00011 0.02958 D18 3.03927 0.00000 0.00000 -0.00073 -0.00073 3.03854 D19 -3.12297 -0.00001 0.00000 -0.00021 -0.00021 -3.12318 D20 -0.11339 0.00000 0.00000 -0.00083 -0.00083 -0.11422 D21 -0.01416 0.00001 0.00000 0.00003 0.00003 -0.01412 D22 -3.02317 0.00001 0.00000 0.00065 0.00065 -3.02252 D23 3.00418 0.00003 0.00000 0.00000 0.00000 3.00417 D24 -0.00483 0.00003 0.00000 0.00061 0.00061 -0.00422 D25 -0.03382 0.00000 0.00000 0.00021 0.00021 -0.03361 D26 -2.77236 0.00003 0.00000 0.00027 0.00027 -2.77209 D27 -3.04853 -0.00002 0.00000 0.00025 0.00025 -3.04828 D28 0.49612 0.00001 0.00000 0.00031 0.00031 0.49643 D29 -0.10073 0.00001 0.00000 -0.00088 -0.00088 -0.10161 D30 2.88402 -0.00001 0.00000 -0.00050 -0.00050 2.88352 D31 -1.92727 0.00009 0.00000 0.00091 0.00091 -1.92637 D32 2.90519 0.00002 0.00000 -0.00151 -0.00151 2.90368 D33 -0.39325 -0.00001 0.00000 -0.00113 -0.00113 -0.39438 D34 1.07864 0.00009 0.00000 0.00028 0.00028 1.07892 D35 -0.98616 -0.00002 0.00000 -0.00247 -0.00247 -0.98862 D36 3.13476 -0.00001 0.00000 -0.00228 -0.00228 3.13248 D37 1.17132 -0.00003 0.00000 -0.00268 -0.00268 1.16865 D38 -1.82358 0.00003 0.00000 0.00331 0.00331 -1.82027 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004850 0.001800 NO RMS Displacement 0.000991 0.001200 YES Predicted change in Energy=-2.386580D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.739143 -0.443495 -0.006601 2 6 0 -0.593928 -0.892142 0.560158 3 6 0 -1.109883 1.875329 0.352914 4 6 0 -2.005921 0.975409 -0.117244 5 1 0 -2.490381 -1.131266 -0.395272 6 1 0 -0.384143 -1.957368 0.648248 7 1 0 -1.288347 2.948210 0.271858 8 1 0 -2.937461 1.283736 -0.586493 9 6 0 0.403277 0.027485 1.103013 10 6 0 0.127748 1.457043 1.001864 11 6 0 1.611290 -0.441925 1.552847 12 1 0 1.850717 -1.497706 1.549483 13 1 0 2.236454 0.107398 2.249128 14 6 0 1.072411 2.383049 1.360350 15 1 0 0.981519 3.430382 1.096888 16 1 0 1.893116 2.180482 2.038791 17 16 0 2.980028 0.447508 -0.136340 18 8 0 2.479290 1.810180 -0.056737 19 8 0 4.242068 -0.066989 0.289543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.429437 2.822774 0.000000 4 C 1.447999 2.437282 1.354175 0.000000 5 H 1.090162 2.136951 3.391927 2.179467 0.000000 6 H 2.134634 1.089255 3.911967 3.437633 2.491509 7 H 3.432844 3.913265 1.090639 2.135008 4.304889 8 H 2.180726 3.397263 2.138342 1.087670 2.463469 9 C 2.458257 1.461103 2.503364 2.862136 3.458441 10 C 2.848567 2.496917 1.458709 2.457015 3.937758 11 C 3.695576 2.459902 3.770184 4.228742 4.592828 12 H 4.052142 2.705876 4.644814 4.875237 4.770900 13 H 4.604038 3.444236 4.233105 4.934664 5.556087 14 C 4.214587 3.760834 2.456647 3.693354 5.303405 15 H 4.860722 4.631882 2.710286 4.052877 5.923619 16 H 4.925666 4.220517 3.457355 4.615537 6.008942 17 S 4.804299 3.879812 4.359520 5.013854 5.699557 18 O 4.782963 4.138572 3.613062 4.562633 5.784837 19 O 6.000361 4.913346 5.693855 6.347396 6.850367 6 7 8 9 10 6 H 0.000000 7 H 5.002395 0.000000 8 H 4.306828 2.495359 0.000000 9 C 2.183227 3.476068 3.948813 0.000000 10 C 3.470631 2.182158 3.456648 1.459378 0.000000 11 C 2.663948 4.641319 5.314679 1.371857 2.471954 12 H 2.453184 5.590369 5.935104 2.149564 3.463965 13 H 3.700487 4.940044 6.016137 2.163447 2.797114 14 C 4.633342 2.660339 4.591052 2.462244 1.370542 15 H 5.576214 2.462815 4.774962 3.451682 2.152213 16 H 4.923548 3.719296 5.570524 2.780413 2.171429 17 S 4.209115 4.963785 5.993212 2.889993 3.232672 18 O 4.784419 3.949452 5.467995 2.972012 2.602900 19 O 5.010391 6.298986 7.357820 3.925172 4.444963 11 12 13 14 15 11 C 0.000000 12 H 1.082595 0.000000 13 H 1.085077 1.792945 0.000000 14 C 2.882347 3.962549 2.706199 0.000000 15 H 3.949591 5.024579 3.734266 1.083780 0.000000 16 H 2.681899 3.710834 2.111824 1.083915 1.811198 17 S 2.349018 2.810907 2.521712 3.102483 3.796370 18 O 2.901062 3.730571 2.876708 2.077407 2.489824 19 O 2.942364 3.058260 2.809425 4.146810 4.849184 16 17 18 19 16 H 0.000000 17 S 2.985928 0.000000 18 O 2.207252 1.453943 0.000000 19 O 3.691689 1.427875 2.598280 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718748 -1.139529 -0.451114 2 6 0 -1.565627 -1.555281 0.124628 3 6 0 -2.130372 1.197407 -0.143374 4 6 0 -3.010543 0.271658 -0.592905 5 1 0 -3.457858 -1.848860 -0.823967 6 1 0 -1.337060 -2.614436 0.236094 7 1 0 -2.327754 2.264922 -0.247999 8 1 0 -3.947517 0.553068 -1.068207 9 6 0 -0.584630 -0.606443 0.646332 10 6 0 -0.885359 0.815451 0.513804 11 6 0 0.631611 -1.044427 1.105593 12 1 0 0.889620 -2.095641 1.125398 13 1 0 1.247201 -0.468910 1.789128 14 6 0 0.042935 1.765663 0.851079 15 1 0 -0.066494 2.805150 0.564597 16 1 0 0.867291 1.592643 1.533262 17 16 0 1.983936 -0.168574 -0.603789 18 8 0 1.459267 1.186487 -0.553976 19 8 0 3.254982 -0.651206 -0.167516 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113740 0.6908590 0.5919455 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3166152299 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\ts pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000279 -0.000003 0.000066 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778321588E-02 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001387 0.000002008 -0.000000580 2 6 0.000001840 0.000000283 0.000001118 3 6 0.000003045 0.000000830 0.000002808 4 6 -0.000000740 -0.000002879 -0.000000659 5 1 0.000000053 0.000000004 -0.000000019 6 1 0.000000019 0.000000045 -0.000000127 7 1 -0.000000093 -0.000000065 0.000000040 8 1 0.000000077 0.000000006 0.000000009 9 6 -0.000003812 0.000002966 -0.000003209 10 6 -0.000009558 -0.000009398 -0.000000140 11 6 0.000006679 0.000003453 -0.000001092 12 1 0.000000312 0.000001095 -0.000000855 13 1 -0.000000449 -0.000000807 -0.000001084 14 6 0.000018426 0.000000789 -0.000014486 15 1 -0.000002602 0.000001730 0.000002894 16 1 -0.000001379 -0.000000239 0.000003385 17 16 -0.000001951 -0.000012348 0.000004186 18 8 -0.000007857 0.000012661 0.000007203 19 8 -0.000000621 -0.000000136 0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018426 RMS 0.000004855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000024557 RMS 0.000005091 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08562 0.00544 0.00734 0.00885 0.01115 Eigenvalues --- 0.01656 0.01878 0.02241 0.02280 0.02430 Eigenvalues --- 0.02587 0.02776 0.03045 0.03253 0.04326 Eigenvalues --- 0.04960 0.06452 0.07046 0.07898 0.08483 Eigenvalues --- 0.10282 0.10723 0.10945 0.11136 0.11212 Eigenvalues --- 0.11420 0.14196 0.14848 0.15032 0.16484 Eigenvalues --- 0.20068 0.23867 0.25839 0.26252 0.26374 Eigenvalues --- 0.26663 0.27400 0.27500 0.27972 0.28061 Eigenvalues --- 0.29303 0.40562 0.41605 0.42518 0.45499 Eigenvalues --- 0.49700 0.62055 0.63728 0.66938 0.70773 Eigenvalues --- 0.87276 Eigenvectors required to have negative eigenvalues: R17 D28 D26 R18 A28 1 -0.72572 0.28812 0.24504 0.21502 -0.16522 D33 R11 R12 R10 D30 1 -0.16420 0.15475 0.13798 -0.13503 -0.13101 RFO step: Lambda0=8.609813709D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008324 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R5 2.76109 0.00000 0.00000 0.00001 0.00001 2.76109 R6 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R7 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R10 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75784 R11 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59241 R12 2.58995 0.00001 0.00000 -0.00001 -0.00001 2.58994 R13 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R17 3.92573 -0.00002 0.00000 0.00020 0.00020 3.92593 R18 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74754 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A5 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A8 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A9 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A10 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A11 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A12 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A13 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A14 2.10302 0.00001 0.00000 0.00000 0.00000 2.10302 A15 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A16 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A17 2.10299 0.00001 0.00000 0.00000 0.00000 2.10298 A18 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A19 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A20 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.13121 0.00000 0.00000 0.00000 0.00000 2.13121 A23 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A24 1.67302 -0.00001 0.00000 0.00005 0.00005 1.67307 A25 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A26 1.72891 0.00001 0.00000 0.00007 0.00007 1.72899 A27 1.43301 0.00000 0.00000 -0.00010 -0.00010 1.43291 A28 2.24692 0.00000 0.00000 0.00004 0.00004 2.24696 A29 2.12826 -0.00002 0.00000 0.00000 0.00000 2.12826 D1 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D2 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D3 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D4 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12234 D5 -0.00486 0.00000 0.00000 0.00001 0.00001 -0.00485 D6 3.13479 0.00000 0.00000 0.00001 0.00001 3.13480 D7 3.13758 0.00000 0.00000 0.00001 0.00001 3.13758 D8 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00595 D9 -0.01002 0.00000 0.00000 -0.00002 -0.00002 -0.01003 D10 -3.02976 0.00000 0.00000 -0.00005 -0.00005 -3.02981 D11 -3.13208 0.00000 0.00000 -0.00002 -0.00002 -3.13210 D12 0.13136 0.00000 0.00000 -0.00005 -0.00005 0.13131 D13 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D14 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D15 -0.02044 0.00000 0.00000 0.00000 0.00000 -0.02044 D16 3.12318 0.00000 0.00000 0.00000 0.00000 3.12318 D17 0.02958 0.00000 0.00000 -0.00002 -0.00002 0.02955 D18 3.03854 0.00000 0.00000 -0.00001 -0.00001 3.03853 D19 -3.12318 0.00000 0.00000 -0.00002 -0.00002 -3.12320 D20 -0.11422 0.00000 0.00000 -0.00001 -0.00001 -0.11422 D21 -0.01412 0.00000 0.00000 0.00003 0.00003 -0.01409 D22 -3.02252 0.00000 0.00000 0.00001 0.00001 -3.02250 D23 3.00417 0.00000 0.00000 0.00006 0.00006 3.00424 D24 -0.00422 0.00000 0.00000 0.00005 0.00005 -0.00417 D25 -0.03361 0.00000 0.00000 0.00003 0.00003 -0.03359 D26 -2.77209 0.00000 0.00000 -0.00013 -0.00013 -2.77222 D27 -3.04828 0.00000 0.00000 -0.00001 -0.00001 -3.04829 D28 0.49643 0.00000 0.00000 -0.00016 -0.00016 0.49627 D29 -0.10161 0.00000 0.00000 0.00006 0.00006 -0.10155 D30 2.88352 0.00000 0.00000 0.00003 0.00003 2.88355 D31 -1.92637 -0.00001 0.00000 -0.00006 -0.00006 -1.92643 D32 2.90368 0.00000 0.00000 0.00007 0.00007 2.90376 D33 -0.39438 0.00000 0.00000 0.00004 0.00004 -0.39433 D34 1.07892 -0.00001 0.00000 -0.00005 -0.00005 1.07888 D35 -0.98862 0.00000 0.00000 0.00022 0.00022 -0.98840 D36 3.13248 0.00000 0.00000 0.00020 0.00020 3.13268 D37 1.16865 0.00000 0.00000 0.00022 0.00022 1.16886 D38 -1.82027 0.00000 0.00000 -0.00020 -0.00020 -1.82047 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000431 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy= 1.345437D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,4) 1.448 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0893 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4611 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3542 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0906 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4594 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3719 -DE/DX = 0.0 ! ! R12 R(10,14) 1.3705 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0826 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0851 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0838 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0839 -DE/DX = 0.0 ! ! R17 R(14,18) 2.0774 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4539 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5295 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,6) 121.3785 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.6094 -DE/DX = 0.0 ! ! A6 A(6,2,9) 117.0024 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.3092 -DE/DX = 0.0 ! ! A8 A(4,3,10) 121.6885 -DE/DX = 0.0 ! ! A9 A(7,3,10) 116.9992 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.1829 -DE/DX = 0.0 ! ! A11 A(1,4,8) 117.9394 -DE/DX = 0.0 ! ! A12 A(3,4,8) 121.8776 -DE/DX = 0.0 ! ! A13 A(2,9,10) 117.5123 -DE/DX = 0.0 ! ! A14 A(2,9,11) 120.4943 -DE/DX = 0.0 ! ! A15 A(10,9,11) 121.6114 -DE/DX = 0.0 ! ! A16 A(3,10,9) 118.1584 -DE/DX = 0.0 ! ! A17 A(3,10,14) 120.4922 -DE/DX = 0.0 ! ! A18 A(9,10,14) 120.9028 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8316 -DE/DX = 0.0 ! ! A20 A(9,11,13) 122.992 -DE/DX = 0.0 ! ! A21 A(12,11,13) 111.61 -DE/DX = 0.0 ! ! A22 A(10,14,15) 122.1094 -DE/DX = 0.0 ! ! A23 A(10,14,16) 124.0099 -DE/DX = 0.0 ! ! A24 A(10,14,18) 95.857 -DE/DX = 0.0 ! ! A25 A(15,14,16) 113.3444 -DE/DX = 0.0 ! ! A26 A(15,14,18) 99.0594 -DE/DX = 0.0 ! ! A27 A(16,14,18) 82.1057 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.7392 -DE/DX = 0.0 ! ! A29 A(14,18,17) 121.9403 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 179.9856 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 1.1536 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.0645 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) -178.8965 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.2784 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 179.6102 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 179.7699 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.3416 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) -0.574 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) -173.5925 -DE/DX = 0.0 ! ! D11 D(6,2,9,10) -179.4548 -DE/DX = 0.0 ! ! D12 D(6,2,9,11) 7.5266 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 179.496 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) -0.388 -DE/DX = 0.0 ! ! D15 D(10,3,4,1) -1.1711 -DE/DX = 0.0 ! ! D16 D(10,3,4,8) 178.9449 -DE/DX = 0.0 ! ! D17 D(4,3,10,9) 1.6947 -DE/DX = 0.0 ! ! D18 D(4,3,10,14) 174.0956 -DE/DX = 0.0 ! ! D19 D(7,3,10,9) -178.9449 -DE/DX = 0.0 ! ! D20 D(7,3,10,14) -6.5441 -DE/DX = 0.0 ! ! D21 D(2,9,10,3) -0.8092 -DE/DX = 0.0 ! ! D22 D(2,9,10,14) -173.1775 -DE/DX = 0.0 ! ! D23 D(11,9,10,3) 172.1265 -DE/DX = 0.0 ! ! D24 D(11,9,10,14) -0.2418 -DE/DX = 0.0 ! ! D25 D(2,9,11,12) -1.9259 -DE/DX = 0.0 ! ! D26 D(2,9,11,13) -158.829 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) -174.6536 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) 28.4433 -DE/DX = 0.0 ! ! D29 D(3,10,14,15) -5.8217 -DE/DX = 0.0 ! ! D30 D(3,10,14,16) 165.2134 -DE/DX = 0.0 ! ! D31 D(3,10,14,18) -110.3727 -DE/DX = 0.0 ! ! D32 D(9,10,14,15) 166.3688 -DE/DX = 0.0 ! ! D33 D(9,10,14,16) -22.5961 -DE/DX = 0.0 ! ! D34 D(9,10,14,18) 61.8178 -DE/DX = 0.0 ! ! D35 D(10,14,18,17) -56.6439 -DE/DX = 0.0 ! ! D36 D(15,14,18,17) 179.4777 -DE/DX = 0.0 ! ! D37 D(16,14,18,17) 66.9585 -DE/DX = 0.0 ! ! D38 D(19,17,18,14) -104.2938 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.739143 -0.443495 -0.006601 2 6 0 -0.593928 -0.892142 0.560158 3 6 0 -1.109883 1.875329 0.352914 4 6 0 -2.005921 0.975409 -0.117244 5 1 0 -2.490381 -1.131266 -0.395272 6 1 0 -0.384143 -1.957368 0.648248 7 1 0 -1.288347 2.948210 0.271858 8 1 0 -2.937461 1.283736 -0.586493 9 6 0 0.403277 0.027485 1.103013 10 6 0 0.127748 1.457043 1.001864 11 6 0 1.611290 -0.441925 1.552847 12 1 0 1.850717 -1.497706 1.549483 13 1 0 2.236454 0.107398 2.249128 14 6 0 1.072411 2.383049 1.360350 15 1 0 0.981519 3.430382 1.096888 16 1 0 1.893116 2.180482 2.038791 17 16 0 2.980028 0.447508 -0.136340 18 8 0 2.479290 1.810180 -0.056737 19 8 0 4.242068 -0.066989 0.289543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.429437 2.822774 0.000000 4 C 1.447999 2.437282 1.354175 0.000000 5 H 1.090162 2.136951 3.391927 2.179467 0.000000 6 H 2.134634 1.089255 3.911967 3.437633 2.491509 7 H 3.432844 3.913265 1.090639 2.135008 4.304889 8 H 2.180726 3.397263 2.138342 1.087670 2.463469 9 C 2.458257 1.461103 2.503364 2.862136 3.458441 10 C 2.848567 2.496917 1.458709 2.457015 3.937758 11 C 3.695576 2.459902 3.770184 4.228742 4.592828 12 H 4.052142 2.705876 4.644814 4.875237 4.770900 13 H 4.604038 3.444236 4.233105 4.934664 5.556087 14 C 4.214587 3.760834 2.456647 3.693354 5.303405 15 H 4.860722 4.631882 2.710286 4.052877 5.923619 16 H 4.925666 4.220517 3.457355 4.615537 6.008942 17 S 4.804299 3.879812 4.359520 5.013854 5.699557 18 O 4.782963 4.138572 3.613062 4.562633 5.784837 19 O 6.000361 4.913346 5.693855 6.347396 6.850367 6 7 8 9 10 6 H 0.000000 7 H 5.002395 0.000000 8 H 4.306828 2.495359 0.000000 9 C 2.183227 3.476068 3.948813 0.000000 10 C 3.470631 2.182158 3.456648 1.459378 0.000000 11 C 2.663948 4.641319 5.314679 1.371857 2.471954 12 H 2.453184 5.590369 5.935104 2.149564 3.463965 13 H 3.700487 4.940044 6.016137 2.163447 2.797114 14 C 4.633342 2.660339 4.591052 2.462244 1.370542 15 H 5.576214 2.462815 4.774962 3.451682 2.152213 16 H 4.923548 3.719296 5.570524 2.780413 2.171429 17 S 4.209115 4.963785 5.993212 2.889993 3.232672 18 O 4.784419 3.949452 5.467995 2.972012 2.602900 19 O 5.010391 6.298986 7.357820 3.925172 4.444963 11 12 13 14 15 11 C 0.000000 12 H 1.082595 0.000000 13 H 1.085077 1.792945 0.000000 14 C 2.882347 3.962549 2.706199 0.000000 15 H 3.949591 5.024579 3.734266 1.083780 0.000000 16 H 2.681899 3.710834 2.111824 1.083915 1.811198 17 S 2.349018 2.810907 2.521712 3.102483 3.796370 18 O 2.901062 3.730571 2.876708 2.077407 2.489824 19 O 2.942364 3.058260 2.809425 4.146810 4.849184 16 17 18 19 16 H 0.000000 17 S 2.985928 0.000000 18 O 2.207252 1.453943 0.000000 19 O 3.691689 1.427875 2.598280 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718748 -1.139529 -0.451114 2 6 0 -1.565627 -1.555281 0.124628 3 6 0 -2.130372 1.197407 -0.143374 4 6 0 -3.010543 0.271658 -0.592905 5 1 0 -3.457858 -1.848860 -0.823967 6 1 0 -1.337060 -2.614436 0.236094 7 1 0 -2.327754 2.264922 -0.247999 8 1 0 -3.947517 0.553068 -1.068207 9 6 0 -0.584630 -0.606443 0.646332 10 6 0 -0.885359 0.815451 0.513804 11 6 0 0.631611 -1.044427 1.105593 12 1 0 0.889620 -2.095641 1.125398 13 1 0 1.247201 -0.468910 1.789128 14 6 0 0.042935 1.765663 0.851079 15 1 0 -0.066494 2.805150 0.564597 16 1 0 0.867291 1.592643 1.533262 17 16 0 1.983936 -0.168574 -0.603789 18 8 0 1.459267 1.186487 -0.553976 19 8 0 3.254982 -0.651206 -0.167516 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113740 0.6908590 0.5919455 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055095 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259802 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.069768 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.221148 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858728 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839413 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.856679 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845513 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.795476 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.142571 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543476 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823307 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.821415 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089121 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852235 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852408 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801845 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638809 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.633190 Mulliken charges: 1 1 C -0.055095 2 C -0.259802 3 C -0.069768 4 C -0.221148 5 H 0.141272 6 H 0.160587 7 H 0.143321 8 H 0.154487 9 C 0.204524 10 C -0.142571 11 C -0.543476 12 H 0.176693 13 H 0.178585 14 C -0.089121 15 H 0.147765 16 H 0.147592 17 S 1.198155 18 O -0.638809 19 O -0.633190 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086177 2 C -0.099215 3 C 0.073553 4 C -0.066661 9 C 0.204524 10 C -0.142571 11 C -0.188198 14 C 0.206236 17 S 1.198155 18 O -0.638809 19 O -0.633190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166152299D+02 E-N=-6.031500239117D+02 KE=-3.430472280072D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RPM6|ZDO|C8H8O2S1|YW14115|14-Dec-20 17|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gr id=ultrafine||Title Card Required||0,1|C,-1.7391427378,-0.4434950912,- 0.0066013329|C,-0.5939284477,-0.8921421225,0.5601582933|C,-1.109882957 1,1.8753290134,0.3529137112|C,-2.0059212062,0.9754086212,-0.1172442498 |H,-2.4903811136,-1.1312658117,-0.3952722334|H,-0.3841425854,-1.957368 064,0.6482476012|H,-1.2883468957,2.9482102051,0.2718575323|H,-2.937460 5253,1.2837358102,-0.5864925419|C,0.4032767515,0.0274846864,1.10301282 23|C,0.1277483019,1.4570433014,1.0018644461|C,1.6112901405,-0.44192459 29,1.5528472773|H,1.8507172822,-1.4977060587,1.5494834614|H,2.23645388 61,0.1073978344,2.2491276989|C,1.0724113726,2.3830491119,1.3603495281| H,0.9815194367,3.4303818664,1.096888226|H,1.8931161631,2.1804820995,2. 0387905153|S,2.9800281565,0.4475080713,-0.1363396261|O,2.47928992,1.81 01800837,-0.0567371057|O,4.2420675577,-0.066989214,0.2895429763||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=3.958e-009|RMSF=4.855 e-006|Dipole=-1.1055576,0.2424939,-0.1450341|PG=C01 [X(C8H8O2S1)]||@ FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 17:25:29 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\ts pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7391427378,-0.4434950912,-0.0066013329 C,0,-0.5939284477,-0.8921421225,0.5601582933 C,0,-1.1098829571,1.8753290134,0.3529137112 C,0,-2.0059212062,0.9754086212,-0.1172442498 H,0,-2.4903811136,-1.1312658117,-0.3952722334 H,0,-0.3841425854,-1.957368064,0.6482476012 H,0,-1.2883468957,2.9482102051,0.2718575323 H,0,-2.9374605253,1.2837358102,-0.5864925419 C,0,0.4032767515,0.0274846864,1.1030128223 C,0,0.1277483019,1.4570433014,1.0018644461 C,0,1.6112901405,-0.4419245929,1.5528472773 H,0,1.8507172822,-1.4977060587,1.5494834614 H,0,2.2364538861,0.1073978344,2.2491276989 C,0,1.0724113726,2.3830491119,1.3603495281 H,0,0.9815194367,3.4303818664,1.096888226 H,0,1.8931161631,2.1804820995,2.0387905153 S,0,2.9800281565,0.4475080713,-0.1363396261 O,0,2.47928992,1.8101800837,-0.0567371057 O,0,4.2420675577,-0.066989214,0.2895429763 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0893 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.4611 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3542 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0906 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0877 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4594 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3719 calculate D2E/DX2 analytically ! ! R12 R(10,14) 1.3705 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0839 calculate D2E/DX2 analytically ! ! R17 R(14,18) 2.0774 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.8243 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5295 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.6461 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 121.3785 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.6094 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 117.0024 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.3092 calculate D2E/DX2 analytically ! ! A8 A(4,3,10) 121.6885 calculate D2E/DX2 analytically ! ! A9 A(7,3,10) 116.9992 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.1829 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 117.9394 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 121.8776 calculate D2E/DX2 analytically ! ! A13 A(2,9,10) 117.5123 calculate D2E/DX2 analytically ! ! A14 A(2,9,11) 120.4943 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 121.6114 calculate D2E/DX2 analytically ! ! A16 A(3,10,9) 118.1584 calculate D2E/DX2 analytically ! ! A17 A(3,10,14) 120.4922 calculate D2E/DX2 analytically ! ! A18 A(9,10,14) 120.9028 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 121.8316 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 122.992 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 111.61 calculate D2E/DX2 analytically ! ! A22 A(10,14,15) 122.1094 calculate D2E/DX2 analytically ! ! A23 A(10,14,16) 124.0099 calculate D2E/DX2 analytically ! ! A24 A(10,14,18) 95.857 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 113.3444 calculate D2E/DX2 analytically ! ! A26 A(15,14,18) 99.0594 calculate D2E/DX2 analytically ! ! A27 A(16,14,18) 82.1057 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.7392 calculate D2E/DX2 analytically ! ! A29 A(14,18,17) 121.9403 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 179.9856 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 1.1536 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) -0.0645 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) -178.8965 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.2784 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 179.6102 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 179.7699 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.3416 calculate D2E/DX2 analytically ! ! D9 D(1,2,9,10) -0.574 calculate D2E/DX2 analytically ! ! D10 D(1,2,9,11) -173.5925 calculate D2E/DX2 analytically ! ! D11 D(6,2,9,10) -179.4548 calculate D2E/DX2 analytically ! ! D12 D(6,2,9,11) 7.5266 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 179.496 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) -0.388 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,1) -1.1711 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,8) 178.9449 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,9) 1.6947 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,14) 174.0956 calculate D2E/DX2 analytically ! ! D19 D(7,3,10,9) -178.9449 calculate D2E/DX2 analytically ! ! D20 D(7,3,10,14) -6.5441 calculate D2E/DX2 analytically ! ! D21 D(2,9,10,3) -0.8092 calculate D2E/DX2 analytically ! ! D22 D(2,9,10,14) -173.1775 calculate D2E/DX2 analytically ! ! D23 D(11,9,10,3) 172.1265 calculate D2E/DX2 analytically ! ! D24 D(11,9,10,14) -0.2418 calculate D2E/DX2 analytically ! ! D25 D(2,9,11,12) -1.9259 calculate D2E/DX2 analytically ! ! D26 D(2,9,11,13) -158.829 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) -174.6536 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,13) 28.4433 calculate D2E/DX2 analytically ! ! D29 D(3,10,14,15) -5.8217 calculate D2E/DX2 analytically ! ! D30 D(3,10,14,16) 165.2134 calculate D2E/DX2 analytically ! ! D31 D(3,10,14,18) -110.3727 calculate D2E/DX2 analytically ! ! D32 D(9,10,14,15) 166.3688 calculate D2E/DX2 analytically ! ! D33 D(9,10,14,16) -22.5961 calculate D2E/DX2 analytically ! ! D34 D(9,10,14,18) 61.8178 calculate D2E/DX2 analytically ! ! D35 D(10,14,18,17) -56.6439 calculate D2E/DX2 analytically ! ! D36 D(15,14,18,17) 179.4777 calculate D2E/DX2 analytically ! ! D37 D(16,14,18,17) 66.9585 calculate D2E/DX2 analytically ! ! D38 D(19,17,18,14) -104.2938 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 -1.739143 -0.443495 -0.006601 2 6 0 -0.593928 -0.892142 0.560158 3 6 0 -1.109883 1.875329 0.352914 4 6 0 -2.005921 0.975409 -0.117244 5 1 0 -2.490381 -1.131266 -0.395272 6 1 0 -0.384143 -1.957368 0.648248 7 1 0 -1.288347 2.948210 0.271858 8 1 0 -2.937461 1.283736 -0.586493 9 6 0 0.403277 0.027485 1.103013 10 6 0 0.127748 1.457043 1.001864 11 6 0 1.611290 -0.441925 1.552847 12 1 0 1.850717 -1.497706 1.549483 13 1 0 2.236454 0.107398 2.249128 14 6 0 1.072411 2.383049 1.360350 15 1 0 0.981519 3.430382 1.096888 16 1 0 1.893116 2.180482 2.038791 17 16 0 2.980028 0.447508 -0.136340 18 8 0 2.479290 1.810180 -0.056737 19 8 0 4.242068 -0.066989 0.289543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.429437 2.822774 0.000000 4 C 1.447999 2.437282 1.354175 0.000000 5 H 1.090162 2.136951 3.391927 2.179467 0.000000 6 H 2.134634 1.089255 3.911967 3.437633 2.491509 7 H 3.432844 3.913265 1.090639 2.135008 4.304889 8 H 2.180726 3.397263 2.138342 1.087670 2.463469 9 C 2.458257 1.461103 2.503364 2.862136 3.458441 10 C 2.848567 2.496917 1.458709 2.457015 3.937758 11 C 3.695576 2.459902 3.770184 4.228742 4.592828 12 H 4.052142 2.705876 4.644814 4.875237 4.770900 13 H 4.604038 3.444236 4.233105 4.934664 5.556087 14 C 4.214587 3.760834 2.456647 3.693354 5.303405 15 H 4.860722 4.631882 2.710286 4.052877 5.923619 16 H 4.925666 4.220517 3.457355 4.615537 6.008942 17 S 4.804299 3.879812 4.359520 5.013854 5.699557 18 O 4.782963 4.138572 3.613062 4.562633 5.784837 19 O 6.000361 4.913346 5.693855 6.347396 6.850367 6 7 8 9 10 6 H 0.000000 7 H 5.002395 0.000000 8 H 4.306828 2.495359 0.000000 9 C 2.183227 3.476068 3.948813 0.000000 10 C 3.470631 2.182158 3.456648 1.459378 0.000000 11 C 2.663948 4.641319 5.314679 1.371857 2.471954 12 H 2.453184 5.590369 5.935104 2.149564 3.463965 13 H 3.700487 4.940044 6.016137 2.163447 2.797114 14 C 4.633342 2.660339 4.591052 2.462244 1.370542 15 H 5.576214 2.462815 4.774962 3.451682 2.152213 16 H 4.923548 3.719296 5.570524 2.780413 2.171429 17 S 4.209115 4.963785 5.993212 2.889993 3.232672 18 O 4.784419 3.949452 5.467995 2.972012 2.602900 19 O 5.010391 6.298986 7.357820 3.925172 4.444963 11 12 13 14 15 11 C 0.000000 12 H 1.082595 0.000000 13 H 1.085077 1.792945 0.000000 14 C 2.882347 3.962549 2.706199 0.000000 15 H 3.949591 5.024579 3.734266 1.083780 0.000000 16 H 2.681899 3.710834 2.111824 1.083915 1.811198 17 S 2.349018 2.810907 2.521712 3.102483 3.796370 18 O 2.901062 3.730571 2.876708 2.077407 2.489824 19 O 2.942364 3.058260 2.809425 4.146810 4.849184 16 17 18 19 16 H 0.000000 17 S 2.985928 0.000000 18 O 2.207252 1.453943 0.000000 19 O 3.691689 1.427875 2.598280 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718748 -1.139529 -0.451114 2 6 0 -1.565627 -1.555281 0.124628 3 6 0 -2.130372 1.197407 -0.143374 4 6 0 -3.010543 0.271658 -0.592905 5 1 0 -3.457858 -1.848860 -0.823967 6 1 0 -1.337060 -2.614436 0.236094 7 1 0 -2.327754 2.264922 -0.247999 8 1 0 -3.947517 0.553068 -1.068207 9 6 0 -0.584630 -0.606443 0.646332 10 6 0 -0.885359 0.815451 0.513804 11 6 0 0.631611 -1.044427 1.105593 12 1 0 0.889620 -2.095641 1.125398 13 1 0 1.247201 -0.468910 1.789128 14 6 0 0.042935 1.765663 0.851079 15 1 0 -0.066494 2.805150 0.564597 16 1 0 0.867291 1.592643 1.533262 17 16 0 1.983936 -0.168574 -0.603789 18 8 0 1.459267 1.186487 -0.553976 19 8 0 3.254982 -0.651206 -0.167516 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113740 0.6908590 0.5919455 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3166152299 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\ts pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778321486E-02 A.U. after 2 cycles NFock= 1 Conv=0.36D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055095 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259802 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.069768 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.221148 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858728 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839413 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.856679 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845513 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.795476 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.142571 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543476 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823307 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.821415 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089121 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852235 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852408 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801845 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638809 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.633190 Mulliken charges: 1 1 C -0.055095 2 C -0.259802 3 C -0.069768 4 C -0.221148 5 H 0.141272 6 H 0.160587 7 H 0.143321 8 H 0.154487 9 C 0.204524 10 C -0.142571 11 C -0.543476 12 H 0.176693 13 H 0.178585 14 C -0.089121 15 H 0.147765 16 H 0.147592 17 S 1.198155 18 O -0.638809 19 O -0.633190 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086177 2 C -0.099215 3 C 0.073553 4 C -0.066661 9 C 0.204524 10 C -0.142571 11 C -0.188198 14 C 0.206236 17 S 1.198155 18 O -0.638809 19 O -0.633190 APT charges: 1 1 C 0.118611 2 C -0.407818 3 C 0.039201 4 C -0.439012 5 H 0.172897 6 H 0.183926 7 H 0.161255 8 H 0.201006 9 C 0.488962 10 C -0.430178 11 C -0.885609 12 H 0.227718 13 H 0.186822 14 C 0.039429 15 H 0.185734 16 H 0.129416 17 S 1.399860 18 O -0.536315 19 O -0.835924 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291508 2 C -0.223892 3 C 0.200456 4 C -0.238006 9 C 0.488962 10 C -0.430178 11 C -0.471069 14 C 0.354580 17 S 1.399860 18 O -0.536315 19 O -0.835924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166152299D+02 E-N=-6.031500239122D+02 KE=-3.430472280002D+01 Exact polarizability: 159.978 -11.122 117.254 17.450 0.062 47.191 Approx polarizability: 127.269 -14.941 106.598 18.808 -1.834 37.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.7794 -1.4234 -0.4286 -0.1227 0.3587 0.5410 Low frequencies --- 1.3269 66.1132 96.0155 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2712393 37.4149016 41.2726575 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.7794 66.1132 96.0155 Red. masses -- 7.2555 7.5121 5.8483 Frc consts -- 0.5290 0.0193 0.0318 IR Inten -- 33.3693 3.0373 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 4 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 5 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 6 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 7 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 8 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 9 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 10 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 11 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 12 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 13 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 14 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 15 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 16 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 17 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 18 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 19 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 4 5 6 A A A Frequencies -- 107.7860 158.3602 218.3084 Red. masses -- 4.9990 13.1319 5.5492 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9392 6.9541 38.8480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.05 -0.05 0.08 0.02 -0.01 0.06 2 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 0.03 0.05 0.09 3 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 -0.06 0.03 -0.03 4 6 0.14 0.07 -0.16 0.09 -0.05 0.04 0.03 -0.02 -0.10 5 1 -0.11 0.09 0.08 0.00 -0.05 0.16 0.01 -0.05 0.16 6 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 0.03 0.06 0.21 7 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 -0.09 0.02 -0.07 8 1 0.24 0.12 -0.33 0.08 -0.04 0.04 0.08 -0.08 -0.25 9 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 0.05 0.10 -0.06 10 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 -0.09 0.09 0.07 11 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 0.18 0.13 -0.32 12 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 0.17 0.13 -0.37 13 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 0.15 0.08 -0.22 14 6 0.07 -0.10 0.12 0.07 -0.03 0.05 -0.18 0.11 0.22 15 1 0.11 -0.09 0.17 0.04 -0.01 0.13 -0.22 0.13 0.33 16 1 0.06 -0.16 0.12 0.11 -0.06 0.00 -0.12 0.06 0.13 17 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 18 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 19 8 0.03 0.25 0.04 -0.47 -0.23 0.49 0.04 0.00 0.08 7 8 9 A A A Frequencies -- 239.2876 291.8213 304.0112 Red. masses -- 3.7029 10.5490 10.8844 Frc consts -- 0.1249 0.5293 0.5927 IR Inten -- 8.2959 42.1474 109.5383 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 -0.03 0.01 0.06 0.01 0.02 0.01 2 6 -0.12 0.00 0.18 0.00 0.00 0.01 0.04 0.02 -0.05 3 6 -0.12 -0.01 0.19 0.03 0.00 0.01 0.01 0.03 -0.07 4 6 0.03 -0.01 -0.12 0.05 0.02 -0.06 -0.04 0.02 0.04 5 1 0.13 -0.01 -0.33 -0.10 0.02 0.19 0.02 0.02 0.00 6 1 -0.22 0.00 0.38 -0.04 0.00 0.04 0.10 0.03 -0.16 7 1 -0.24 -0.01 0.42 0.07 0.00 -0.03 0.05 0.03 -0.16 8 1 0.10 0.00 -0.25 0.12 0.03 -0.18 -0.08 0.00 0.11 9 6 -0.09 0.00 0.13 0.05 -0.02 -0.06 -0.01 0.03 0.03 10 6 -0.08 -0.01 0.12 0.01 -0.02 0.06 -0.04 0.01 -0.02 11 6 0.00 0.00 -0.08 0.09 -0.06 -0.19 -0.05 0.12 0.18 12 1 0.00 0.00 -0.16 0.11 -0.08 -0.43 0.03 0.15 0.34 13 1 0.06 -0.04 -0.11 0.02 -0.23 0.03 -0.02 0.30 -0.02 14 6 0.03 -0.02 -0.14 -0.07 0.05 0.06 0.05 -0.07 0.01 15 1 0.06 -0.05 -0.28 -0.23 0.06 0.18 0.19 -0.07 -0.04 16 1 0.06 0.05 -0.14 0.05 0.10 -0.09 -0.14 -0.14 0.24 17 16 0.08 0.04 -0.04 0.08 0.16 0.30 0.25 0.13 -0.20 18 8 0.05 0.03 -0.01 -0.26 0.00 -0.39 -0.47 -0.19 0.20 19 8 0.02 -0.06 0.03 0.00 -0.31 -0.11 -0.01 -0.22 0.09 10 11 12 A A A Frequencies -- 348.0502 419.6492 436.5635 Red. masses -- 2.7379 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6225 4.4569 8.3237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.07 0.09 0.06 -0.08 -0.05 0.15 2 6 -0.03 -0.03 0.00 -0.03 -0.04 -0.07 0.08 0.02 -0.13 3 6 -0.04 0.01 0.00 0.04 -0.01 0.08 -0.06 -0.01 0.05 4 6 -0.02 -0.01 -0.03 0.03 0.10 -0.08 0.07 -0.05 -0.13 5 1 -0.04 0.00 0.00 -0.20 0.14 0.22 -0.21 -0.07 0.48 6 1 -0.04 -0.03 0.03 -0.12 -0.06 -0.14 0.23 0.04 -0.29 7 1 -0.05 0.01 0.03 0.13 0.02 0.16 -0.08 -0.02 -0.02 8 1 -0.01 -0.01 -0.05 0.14 0.16 -0.24 0.24 -0.07 -0.47 9 6 -0.05 -0.01 -0.04 0.06 -0.15 -0.03 -0.03 0.07 -0.01 10 6 -0.06 -0.02 -0.02 0.00 -0.15 0.06 -0.08 0.07 0.14 11 6 0.03 0.24 0.01 0.11 0.08 0.06 -0.08 -0.03 0.02 12 1 0.21 0.29 0.20 0.34 0.14 0.22 -0.13 -0.04 -0.13 13 1 -0.14 0.46 0.00 -0.06 0.31 0.04 -0.08 -0.15 0.11 14 6 0.10 -0.21 0.11 -0.13 0.01 -0.09 0.09 -0.01 -0.03 15 1 0.29 -0.14 0.30 -0.36 -0.04 -0.22 0.20 -0.02 -0.09 16 1 0.06 -0.48 0.10 -0.04 0.28 -0.13 0.11 -0.07 -0.06 17 16 0.00 -0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 -0.01 18 8 0.05 0.04 -0.10 0.01 0.00 0.03 0.02 0.01 0.00 19 8 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 448.2750 489.4006 558.2163 Red. masses -- 2.8239 4.8024 6.7800 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6055 0.5121 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 4 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 5 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 6 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 7 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 8 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 9 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 10 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 11 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 12 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 13 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 14 6 -0.03 -0.03 -0.02 -0.08 -0.20 -0.04 0.12 0.08 0.09 15 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 16 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 17 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 18 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 19 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 16 17 18 A A A Frequencies -- 707.5666 712.6973 747.5123 Red. masses -- 1.4231 1.7250 1.1258 Frc consts -- 0.4198 0.5162 0.3706 IR Inten -- 21.3509 0.7179 7.5475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 2 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 4 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 5 1 -0.08 0.01 0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 6 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 7 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 8 1 -0.02 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 9 6 -0.05 -0.01 0.10 -0.07 -0.01 0.16 0.03 0.00 -0.05 10 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 11 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 12 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 13 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 14 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 15 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 16 1 -0.40 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.7910 822.3799 855.4527 Red. masses -- 1.2855 5.2305 2.8849 Frc consts -- 0.5016 2.0842 1.2439 IR Inten -- 51.6957 5.3850 28.6719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 -0.04 -0.04 -0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 -0.06 -0.14 -0.04 3 6 -0.03 0.02 0.06 0.03 0.22 -0.01 -0.11 0.10 -0.05 4 6 0.00 -0.01 0.07 0.29 -0.09 0.12 -0.05 0.01 -0.02 5 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 -0.12 0.05 -0.04 6 1 0.11 0.01 -0.21 0.00 0.21 0.10 -0.17 -0.16 -0.04 7 1 0.14 0.01 -0.29 -0.14 0.17 0.01 -0.18 0.08 -0.14 8 1 0.30 0.00 -0.53 0.19 0.03 0.31 -0.08 -0.11 -0.05 9 6 0.03 0.00 -0.05 0.09 0.04 0.07 0.07 -0.11 0.04 10 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 0.01 0.13 0.02 11 6 0.01 -0.01 0.03 0.14 -0.01 0.06 0.11 -0.09 0.04 12 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 0.56 0.04 -0.05 13 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 0.10 0.18 -0.15 14 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 0.07 0.12 0.01 15 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 0.50 0.13 -0.03 16 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 0.13 -0.14 -0.11 17 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 18 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.03 -0.12 0.03 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 -0.02 22 23 24 A A A Frequencies -- 893.3387 897.8424 945.4783 Red. masses -- 4.4577 1.6002 1.5382 Frc consts -- 2.0960 0.7600 0.8101 IR Inten -- 84.3398 16.2900 6.3010 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 -0.03 0.00 0.07 0.03 0.02 -0.01 2 6 0.06 0.12 -0.03 -0.04 0.04 0.11 0.02 0.10 0.03 3 6 0.06 -0.09 0.07 0.04 0.00 -0.07 0.03 -0.04 0.05 4 6 0.01 0.00 0.07 0.04 0.00 -0.06 0.04 -0.02 0.00 5 1 0.08 -0.06 0.08 0.20 -0.03 -0.33 0.02 -0.06 0.18 6 1 -0.03 0.13 0.33 0.31 0.04 -0.53 0.08 0.09 -0.02 7 1 0.25 -0.07 -0.09 -0.22 0.00 0.42 0.10 -0.04 -0.12 8 1 0.21 0.10 -0.26 -0.16 -0.01 0.32 0.01 0.03 0.11 9 6 -0.02 0.05 0.00 0.04 0.01 -0.08 -0.03 -0.02 0.02 10 6 0.04 -0.06 -0.05 -0.03 0.00 0.06 -0.02 0.00 -0.01 11 6 -0.10 0.08 -0.04 -0.02 -0.01 0.00 -0.05 -0.11 -0.05 12 1 -0.03 0.09 -0.35 0.10 0.02 -0.02 0.42 0.05 0.18 13 1 0.14 0.12 -0.31 -0.15 0.07 0.06 -0.46 0.40 -0.05 14 6 -0.06 -0.11 -0.02 0.00 -0.03 0.00 -0.06 0.04 -0.06 15 1 0.05 -0.17 -0.30 -0.03 -0.06 -0.10 0.23 0.12 0.20 16 1 0.05 -0.10 -0.16 0.08 0.04 -0.08 -0.17 -0.38 0.02 17 16 0.01 0.09 0.05 0.00 0.02 0.01 0.00 -0.01 0.00 18 8 0.10 -0.29 0.03 0.02 -0.05 0.01 -0.01 0.02 0.00 19 8 -0.19 0.09 -0.06 -0.04 0.02 -0.01 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 955.6367 962.5815 985.6938 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0117 1.4696 3.7766 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 -0.04 -0.08 0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 0.03 -0.08 0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 4 6 0.03 0.02 -0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 5 1 -0.10 0.11 0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 6 1 0.04 -0.08 -0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 7 1 0.21 -0.06 -0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.27 8 1 -0.10 0.15 0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 9 6 0.03 0.01 -0.03 0.00 0.00 0.01 0.01 0.00 -0.02 10 6 -0.03 0.01 0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 11 6 0.02 0.08 0.03 0.00 0.01 0.00 0.01 0.01 0.00 12 1 -0.31 -0.04 -0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 13 1 0.26 -0.27 0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 14 6 -0.06 0.06 -0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 15 1 0.34 0.14 0.21 0.20 0.10 0.17 0.04 0.01 0.01 16 1 -0.21 -0.45 0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 19 8 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1040.5411 1058.0269 1106.3713 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.4924 19.8799 4.0106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 0.00 4 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.05 5 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 0.29 -0.03 6 1 -0.07 -0.02 0.07 0.01 0.00 0.01 -0.53 -0.07 -0.28 7 1 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.49 -0.18 -0.27 8 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.04 -0.34 0.02 9 6 -0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 -0.04 -0.01 10 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 11 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 0.02 0.01 12 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 -0.05 0.00 -0.05 13 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 14 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 0.01 -0.01 0.01 15 1 -0.06 0.04 0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 16 1 -0.07 0.02 0.10 -0.43 0.16 0.56 0.02 0.05 0.01 17 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 19 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9201 1178.5217 1194.4454 Red. masses -- 1.3701 11.5427 1.0587 Frc consts -- 1.0992 9.4457 0.8900 IR Inten -- 11.9933 266.7688 1.8197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 0.01 3 6 0.01 -0.07 0.01 0.00 0.04 0.00 0.01 0.01 0.01 4 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 6 1 0.29 0.02 0.15 -0.11 -0.02 -0.07 -0.24 -0.08 -0.12 7 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 8 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 0.14 0.63 0.08 9 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 10 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -0.01 11 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 12 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 -0.02 -0.01 0.00 13 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 0.03 -0.03 0.01 14 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 15 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 -0.03 0.00 -0.01 16 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 0.01 17 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 18 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 19 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4444 1301.9198 1322.5802 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2397 IR Inten -- 1.0049 27.1096 23.0341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 3 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 4 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 5 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 6 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 7 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 8 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 9 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 10 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 11 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 12 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 13 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 14 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 15 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 16 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.6754 1382.1715 1448.0937 Red. masses -- 1.9050 1.9547 6.5206 Frc consts -- 2.0750 2.2001 8.0562 IR Inten -- 7.2001 14.5440 16.7482 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 0.09 0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 -0.10 0.06 -0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 4 6 -0.03 -0.07 -0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 5 1 -0.28 0.36 -0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 6 1 -0.21 -0.01 -0.11 0.45 0.13 0.22 0.07 -0.02 0.04 7 1 0.13 0.09 0.06 0.48 0.10 0.25 0.02 0.05 0.02 8 1 0.08 0.42 0.04 0.09 0.15 0.05 0.15 0.39 0.08 9 6 -0.04 -0.09 -0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 10 6 0.08 -0.06 0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 11 6 -0.06 0.04 -0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 12 1 0.11 0.07 0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 13 1 0.13 -0.23 0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 14 6 0.04 0.07 0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 15 1 -0.27 -0.03 -0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 16 1 -0.06 -0.45 0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 17 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1572.6708 1651.0553 1658.7776 Red. masses -- 8.3345 9.6258 9.8553 Frc consts -- 12.1452 15.4601 15.9770 IR Inten -- 140.3682 98.5131 18.0579 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 4 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 5 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 6 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 7 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 8 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 9 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 10 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 11 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 12 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 13 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 14 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 15 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 16 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 17 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.2651 2707.7580 2709.9200 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0369 4.7355 4.7331 IR Inten -- 48.6939 34.7689 63.6611 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.27 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 6 1 0.04 0.18 0.02 0.00 -0.01 0.00 0.01 -0.05 0.01 7 1 -0.11 0.14 -0.05 0.01 -0.05 0.00 0.00 0.00 0.00 8 1 -0.09 0.25 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 9 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 0.01 -0.01 0.00 -0.01 -0.01 -0.03 -0.07 -0.04 12 1 0.00 0.02 0.00 -0.02 0.08 0.00 -0.16 0.52 -0.03 13 1 -0.02 0.01 0.01 0.07 0.06 0.07 0.49 0.40 0.53 14 6 0.01 0.02 0.01 0.05 -0.05 0.05 -0.01 0.01 -0.01 15 1 -0.01 0.02 0.00 -0.03 0.59 -0.14 0.00 -0.09 0.02 16 1 0.01 0.01 -0.01 -0.59 0.08 -0.49 0.08 -0.01 0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.8972 2746.8365 2756.4947 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5683 50.1989 71.8211 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 3 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 4 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 5 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 6 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 7 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 8 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 13 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 16 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.2226 2765.5642 2776.0002 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1345 209.5196 111.9370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 4 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 5 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 6 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 7 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 8 1 0.18 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 12 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 13 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 14 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 15 1 -0.07 0.69 -0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 16 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.267842612.314713048.82992 X 0.99981 0.00227 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01137 0.69086 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.0 (Joules/Mol) 82.76792 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.14 155.08 227.84 314.10 (Kelvin) 344.28 419.87 437.40 500.77 603.78 628.12 644.97 704.14 803.15 1018.03 1025.41 1075.50 1170.86 1183.22 1230.80 1285.31 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.26 1591.82 1678.94 1695.63 1718.54 1829.32 1873.17 1902.90 1956.27 1988.63 2083.48 2262.72 2375.50 2386.61 2495.22 3895.86 3898.97 3947.85 3952.08 3965.98 3972.78 3979.03 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.261 27.865 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856337D-44 -44.067355 -101.468835 Total V=0 0.399834D+17 16.601880 38.227241 Vib (Bot) 0.104531D-57 -57.980756 -133.505625 Vib (Bot) 1 0.312114D+01 0.494314 1.138199 Vib (Bot) 2 0.213906D+01 0.330223 0.760366 Vib (Bot) 3 0.190105D+01 0.278995 0.642409 Vib (Bot) 4 0.127726D+01 0.106279 0.244717 Vib (Bot) 5 0.906715D+00 -0.042529 -0.097927 Vib (Bot) 6 0.819702D+00 -0.086344 -0.198815 Vib (Bot) 7 0.654658D+00 -0.183986 -0.423643 Vib (Bot) 8 0.624139D+00 -0.204719 -0.471382 Vib (Bot) 9 0.530764D+00 -0.275098 -0.633438 Vib (Bot) 10 0.418532D+00 -0.378272 -0.871003 Vib (Bot) 11 0.397063D+00 -0.401141 -0.923661 Vib (Bot) 12 0.383084D+00 -0.416706 -0.959500 Vib (Bot) 13 0.338971D+00 -0.469837 -1.081840 Vib (Bot) 14 0.278910D+00 -0.554535 -1.276865 Vib (V=0) 0.488066D+03 2.688479 6.190451 Vib (V=0) 1 0.366094D+01 0.563592 1.297720 Vib (V=0) 2 0.269672D+01 0.430836 0.992036 Vib (V=0) 3 0.246571D+01 0.391942 0.902479 Vib (V=0) 4 0.187164D+01 0.272222 0.626814 Vib (V=0) 5 0.153544D+01 0.186232 0.428816 Vib (V=0) 6 0.146016D+01 0.164401 0.378547 Vib (V=0) 7 0.132376D+01 0.121808 0.280474 Vib (V=0) 8 0.129972D+01 0.113849 0.262148 Vib (V=0) 9 0.122918D+01 0.089617 0.206351 Vib (V=0) 10 0.115205D+01 0.061471 0.141543 Vib (V=0) 11 0.113848D+01 0.056326 0.129695 Vib (V=0) 12 0.112988D+01 0.053034 0.122115 Vib (V=0) 13 0.110407D+01 0.042997 0.099004 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956945D+06 5.980887 13.771501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001387 0.000002009 -0.000000580 2 6 0.000001840 0.000000283 0.000001118 3 6 0.000003045 0.000000830 0.000002807 4 6 -0.000000740 -0.000002878 -0.000000659 5 1 0.000000053 0.000000004 -0.000000019 6 1 0.000000019 0.000000045 -0.000000127 7 1 -0.000000093 -0.000000065 0.000000040 8 1 0.000000077 0.000000006 0.000000009 9 6 -0.000003813 0.000002966 -0.000003209 10 6 -0.000009558 -0.000009398 -0.000000139 11 6 0.000006679 0.000003453 -0.000001092 12 1 0.000000313 0.000001095 -0.000000855 13 1 -0.000000449 -0.000000807 -0.000001084 14 6 0.000018426 0.000000789 -0.000014487 15 1 -0.000002602 0.000001730 0.000002894 16 1 -0.000001379 -0.000000239 0.000003385 17 16 -0.000001953 -0.000012349 0.000004185 18 8 -0.000007856 0.000012662 0.000007203 19 8 -0.000000621 -0.000000136 0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018426 RMS 0.000004855 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024559 RMS 0.000005091 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 --- -0.04920 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04259 Eigenvalues --- 0.04718 0.06361 0.07158 0.08028 0.08478 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11381 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20328 0.24761 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27405 0.27554 0.27992 0.28044 Eigenvalues --- 0.31121 0.40351 0.41658 0.43522 0.45663 Eigenvalues --- 0.49730 0.64044 0.64520 0.67271 0.71104 Eigenvalues --- 0.96931 Eigenvectors required to have negative eigenvalues: R17 D28 D26 D33 R18 1 -0.74601 0.32284 0.27505 -0.21020 0.16788 D30 A28 R11 R10 R12 1 -0.16630 -0.15394 0.12897 -0.11371 0.11289 Angle between quadratic step and forces= 97.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008989 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R5 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R6 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R7 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R10 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75785 R11 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59240 R12 2.58995 0.00001 0.00000 -0.00002 -0.00002 2.58993 R13 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R17 3.92573 -0.00002 0.00000 0.00029 0.00029 3.92602 R18 2.74755 0.00001 0.00000 -0.00003 -0.00003 2.74753 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A5 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A8 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A9 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A10 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A11 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A12 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A13 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A14 2.10302 0.00001 0.00000 0.00000 0.00000 2.10303 A15 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A16 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A17 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A18 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A19 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A20 2.14662 0.00000 0.00000 0.00003 0.00003 2.14664 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.13121 0.00000 0.00000 0.00001 0.00001 2.13122 A23 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A24 1.67302 -0.00001 0.00000 0.00003 0.00003 1.67305 A25 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97823 A26 1.72891 0.00001 0.00000 0.00011 0.00011 1.72903 A27 1.43301 0.00000 0.00000 -0.00013 -0.00013 1.43289 A28 2.24692 0.00000 0.00000 0.00005 0.00005 2.24697 A29 2.12826 -0.00002 0.00000 -0.00003 -0.00003 2.12823 D1 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14134 D2 0.02013 0.00000 0.00000 -0.00001 -0.00001 0.02013 D3 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D4 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12234 D5 -0.00486 0.00000 0.00000 0.00001 0.00001 -0.00484 D6 3.13479 0.00000 0.00000 0.00002 0.00002 3.13481 D7 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D8 -0.00596 0.00000 0.00000 0.00002 0.00002 -0.00595 D9 -0.01002 0.00000 0.00000 -0.00003 -0.00003 -0.01004 D10 -3.02976 0.00000 0.00000 -0.00007 -0.00007 -3.02983 D11 -3.13208 0.00000 0.00000 -0.00003 -0.00003 -3.13211 D12 0.13136 0.00000 0.00000 -0.00007 -0.00007 0.13130 D13 3.13280 0.00000 0.00000 0.00001 0.00001 3.13280 D14 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D15 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D16 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D17 0.02958 0.00000 0.00000 -0.00005 -0.00005 0.02953 D18 3.03854 0.00000 0.00000 -0.00002 -0.00002 3.03852 D19 -3.12318 0.00000 0.00000 -0.00004 -0.00004 -3.12322 D20 -0.11422 0.00000 0.00000 -0.00001 -0.00001 -0.11423 D21 -0.01412 0.00000 0.00000 0.00005 0.00005 -0.01407 D22 -3.02252 0.00000 0.00000 0.00003 0.00003 -3.02249 D23 3.00417 0.00000 0.00000 0.00009 0.00009 3.00427 D24 -0.00422 0.00000 0.00000 0.00007 0.00007 -0.00415 D25 -0.03361 0.00000 0.00000 0.00002 0.00002 -0.03359 D26 -2.77209 0.00000 0.00000 -0.00016 -0.00016 -2.77225 D27 -3.04828 0.00000 0.00000 -0.00002 -0.00002 -3.04830 D28 0.49643 0.00000 0.00000 -0.00021 -0.00021 0.49622 D29 -0.10161 0.00000 0.00000 0.00009 0.00009 -0.10151 D30 2.88352 0.00000 0.00000 0.00007 0.00007 2.88359 D31 -1.92637 -0.00001 0.00000 -0.00006 -0.00006 -1.92643 D32 2.90368 0.00000 0.00000 0.00012 0.00012 2.90380 D33 -0.39438 0.00000 0.00000 0.00010 0.00010 -0.39428 D34 1.07892 -0.00001 0.00000 -0.00004 -0.00004 1.07889 D35 -0.98862 0.00000 0.00000 0.00017 0.00017 -0.98845 D36 3.13248 0.00000 0.00000 0.00013 0.00013 3.13261 D37 1.16865 0.00000 0.00000 0.00016 0.00016 1.16881 D38 -1.82027 0.00000 0.00000 -0.00014 -0.00014 -1.82042 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000438 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy= 1.911130D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,4) 1.448 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0893 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4611 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3542 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0906 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4594 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3719 -DE/DX = 0.0 ! ! R12 R(10,14) 1.3705 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0826 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0851 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0838 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0839 -DE/DX = 0.0 ! ! R17 R(14,18) 2.0774 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4539 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5295 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,6) 121.3785 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.6094 -DE/DX = 0.0 ! ! A6 A(6,2,9) 117.0024 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.3092 -DE/DX = 0.0 ! ! A8 A(4,3,10) 121.6885 -DE/DX = 0.0 ! ! A9 A(7,3,10) 116.9992 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.1829 -DE/DX = 0.0 ! ! A11 A(1,4,8) 117.9394 -DE/DX = 0.0 ! ! A12 A(3,4,8) 121.8776 -DE/DX = 0.0 ! ! A13 A(2,9,10) 117.5123 -DE/DX = 0.0 ! ! A14 A(2,9,11) 120.4943 -DE/DX = 0.0 ! ! A15 A(10,9,11) 121.6114 -DE/DX = 0.0 ! ! A16 A(3,10,9) 118.1584 -DE/DX = 0.0 ! ! A17 A(3,10,14) 120.4922 -DE/DX = 0.0 ! ! A18 A(9,10,14) 120.9028 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8316 -DE/DX = 0.0 ! ! A20 A(9,11,13) 122.992 -DE/DX = 0.0 ! ! A21 A(12,11,13) 111.61 -DE/DX = 0.0 ! ! A22 A(10,14,15) 122.1094 -DE/DX = 0.0 ! ! A23 A(10,14,16) 124.0099 -DE/DX = 0.0 ! ! A24 A(10,14,18) 95.857 -DE/DX = 0.0 ! ! A25 A(15,14,16) 113.3444 -DE/DX = 0.0 ! ! A26 A(15,14,18) 99.0594 -DE/DX = 0.0 ! ! A27 A(16,14,18) 82.1057 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.7392 -DE/DX = 0.0 ! ! A29 A(14,18,17) 121.9403 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 179.9856 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 1.1536 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.0645 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) -178.8965 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.2784 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 179.6102 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 179.7699 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.3416 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) -0.574 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) -173.5925 -DE/DX = 0.0 ! ! D11 D(6,2,9,10) -179.4548 -DE/DX = 0.0 ! ! D12 D(6,2,9,11) 7.5266 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 179.496 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) -0.388 -DE/DX = 0.0 ! ! D15 D(10,3,4,1) -1.1711 -DE/DX = 0.0 ! ! D16 D(10,3,4,8) 178.9449 -DE/DX = 0.0 ! ! D17 D(4,3,10,9) 1.6947 -DE/DX = 0.0 ! ! D18 D(4,3,10,14) 174.0956 -DE/DX = 0.0 ! ! D19 D(7,3,10,9) -178.9449 -DE/DX = 0.0 ! ! D20 D(7,3,10,14) -6.5441 -DE/DX = 0.0 ! ! D21 D(2,9,10,3) -0.8092 -DE/DX = 0.0 ! ! D22 D(2,9,10,14) -173.1775 -DE/DX = 0.0 ! ! D23 D(11,9,10,3) 172.1265 -DE/DX = 0.0 ! ! D24 D(11,9,10,14) -0.2418 -DE/DX = 0.0 ! ! D25 D(2,9,11,12) -1.9259 -DE/DX = 0.0 ! ! D26 D(2,9,11,13) -158.829 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) -174.6536 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) 28.4433 -DE/DX = 0.0 ! ! D29 D(3,10,14,15) -5.8217 -DE/DX = 0.0 ! ! D30 D(3,10,14,16) 165.2134 -DE/DX = 0.0 ! ! D31 D(3,10,14,18) -110.3727 -DE/DX = 0.0 ! ! D32 D(9,10,14,15) 166.3688 -DE/DX = 0.0 ! ! D33 D(9,10,14,16) -22.5961 -DE/DX = 0.0 ! ! D34 D(9,10,14,18) 61.8178 -DE/DX = 0.0 ! ! D35 D(10,14,18,17) -56.6439 -DE/DX = 0.0 ! ! D36 D(15,14,18,17) 179.4777 -DE/DX = 0.0 ! ! D37 D(16,14,18,17) 66.9585 -DE/DX = 0.0 ! ! D38 D(19,17,18,14) -104.2938 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RPM6|ZDO|C8H8O2S1|YW14115|14-Dec-2 017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq|| Title Card Required||0,1|C,-1.7391427378,-0.4434950912,-0.0066013329|C ,-0.5939284477,-0.8921421225,0.5601582933|C,-1.1098829571,1.8753290134 ,0.3529137112|C,-2.0059212062,0.9754086212,-0.1172442498|H,-2.49038111 36,-1.1312658117,-0.3952722334|H,-0.3841425854,-1.957368064,0.64824760 12|H,-1.2883468957,2.9482102051,0.2718575323|H,-2.9374605253,1.2837358 102,-0.5864925419|C,0.4032767515,0.0274846864,1.1030128223|C,0.1277483 019,1.4570433014,1.0018644461|C,1.6112901405,-0.4419245929,1.552847277 3|H,1.8507172822,-1.4977060587,1.5494834614|H,2.2364538861,0.107397834 4,2.2491276989|C,1.0724113726,2.3830491119,1.3603495281|H,0.9815194367 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 17:25:33 2017.