Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7148. 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 07-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Transi tion State Optimisation XylyleneSO2 Endo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.55846 -1.10296 -0.2648 C -1.49427 -1.38958 0.52344 C -0.51692 -0.36826 0.88852 C -0.72618 0.97754 0.37502 C -1.86879 1.21441 -0.49532 C -2.75303 0.23066 -0.79062 H -3.29246 -1.86427 -0.52888 H -1.33295 -2.39301 0.91528 H -1.9916 2.22288 -0.89105 H -3.61754 0.40786 -1.42601 O 1.76065 1.133 -0.38248 S 2.0648 -0.2903 -0.3074 O 1.79927 -1.34916 -1.22172 C 0.21629 1.96118 0.57458 H 0.19088 2.8975 0.02856 H 0.91369 1.96068 1.4068 C 0.62839 -0.71105 1.56728 H 1.22544 0.00288 2.11752 H 0.82617 -1.73217 1.86118 Add virtual bond connecting atoms C14 and O11 Dist= 3.77D+00. Add virtual bond connecting atoms H16 and O11 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.355 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4467 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.46 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4556 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3748 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4557 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3768 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3553 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4574 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.9967 calculate D2E/DX2 analytically ! ! R15 R(11,16) 2.1457 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.424 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0842 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0858 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0812 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0808 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8017 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.4717 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.726 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5505 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3629 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0863 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5375 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.446 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.6345 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3079 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.7313 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.5105 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6183 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.1248 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.2524 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1444 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 118.0028 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8516 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 122.8061 calculate D2E/DX2 analytically ! ! A20 A(12,11,16) 114.5915 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 130.8605 calculate D2E/DX2 analytically ! ! A22 A(4,14,11) 99.4189 calculate D2E/DX2 analytically ! ! A23 A(4,14,15) 121.8671 calculate D2E/DX2 analytically ! ! A24 A(4,14,16) 123.3967 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 97.755 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.6689 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 123.1402 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.4851 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.6071 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8898 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.319 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.4158 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.3754 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1736 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.4381 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.8792 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2674 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0613 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -172.9596 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.7385 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 7.2406 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.646 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -173.9852 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 171.2868 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -1.0524 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -160.8276 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -1.0755 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 26.4424 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -173.8056 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 2.4137 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.3549 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 174.7705 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) -5.9981 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) 61.146 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) 166.4642 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) -26.1036 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,11) -111.0244 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -5.7061 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 161.726 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.5096 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 178.894 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.2906 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.3058 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) 100.6519 calculate D2E/DX2 analytically ! ! D36 D(16,11,12,13) 133.85 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,4) -39.9049 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) -164.1474 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.558462 -1.102957 -0.264800 2 6 0 -1.494270 -1.389575 0.523442 3 6 0 -0.516918 -0.368255 0.888520 4 6 0 -0.726178 0.977539 0.375019 5 6 0 -1.868787 1.214409 -0.495319 6 6 0 -2.753029 0.230663 -0.790623 7 1 0 -3.292458 -1.864268 -0.528880 8 1 0 -1.332951 -2.393005 0.915283 9 1 0 -1.991601 2.222880 -0.891054 10 1 0 -3.617539 0.407861 -1.426012 11 8 0 1.760653 1.133001 -0.382476 12 16 0 2.064803 -0.290302 -0.307400 13 8 0 1.799266 -1.349160 -1.221723 14 6 0 0.216287 1.961177 0.574579 15 1 0 0.190875 2.897504 0.028559 16 1 0 0.913694 1.960678 1.406803 17 6 0 0.628386 -0.711045 1.567282 18 1 0 1.225441 0.002878 2.117524 19 1 0 0.826165 -1.732167 1.861178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354983 0.000000 3 C 2.457201 1.459998 0.000000 4 C 2.845188 2.493035 1.455553 0.000000 5 C 2.428781 2.821147 2.499477 1.455730 0.000000 6 C 1.446682 2.436475 2.859793 2.454520 1.355302 7 H 1.089992 2.136866 3.456978 3.934297 3.392082 8 H 2.135111 1.089236 2.183172 3.467077 3.910288 9 H 3.431431 3.911262 3.472111 2.180622 1.090277 10 H 2.180052 3.396972 3.946298 3.453725 2.138888 11 O 4.864988 4.216468 3.009407 2.604284 3.632106 12 S 4.694337 3.816504 2.846328 3.140492 4.215756 13 O 4.468345 3.727548 3.283292 3.786949 4.533670 14 C 4.218140 3.762467 2.462195 1.376811 2.459650 15 H 4.862983 4.632890 3.450462 2.155757 2.710990 16 H 4.923006 4.219338 2.781941 2.172630 3.452128 17 C 3.696772 2.460828 1.374752 2.471366 3.767966 18 H 4.606111 3.446281 2.164256 2.791971 4.227174 19 H 4.046157 2.700245 2.147136 3.458460 4.636610 6 7 8 9 10 6 C 0.000000 7 H 2.179043 0.000000 8 H 3.436622 2.490951 0.000000 9 H 2.135132 4.304437 5.000307 0.000000 10 H 1.087426 2.464365 4.306490 2.494824 0.000000 11 O 4.621052 5.876988 4.866958 3.940292 5.526278 12 S 4.869950 5.588083 4.178642 4.807406 5.833330 13 O 4.837879 5.164399 3.932835 5.219146 5.698301 14 C 3.698012 5.306877 4.634125 2.662957 4.594929 15 H 4.055819 5.926113 5.576541 2.462520 4.776831 16 H 4.611561 6.005730 4.923775 3.713440 5.564904 17 C 4.228534 4.593129 2.664758 4.638498 5.314098 18 H 4.933298 5.558876 3.705538 4.932475 6.014575 19 H 4.867790 4.763705 2.448103 5.581844 5.927212 11 12 13 14 15 11 O 0.000000 12 S 1.457373 0.000000 13 O 2.620487 1.423965 0.000000 14 C 1.996721 3.043691 4.085444 0.000000 15 H 2.397212 3.713029 4.710019 1.084201 0.000000 16 H 2.145672 3.054579 4.318381 1.085805 1.816498 17 C 2.912746 2.398906 3.091391 2.880287 3.947241 18 H 2.795287 2.582777 3.647993 2.689611 3.716579 19 H 3.757185 2.883735 3.255441 3.958292 5.019556 16 17 18 19 16 H 0.000000 17 C 2.691702 0.000000 18 H 2.106013 1.081169 0.000000 19 H 3.721723 1.080824 1.798754 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 -2.558462 -1.102957 -0.264800 2 6 0 -1.494270 -1.389575 0.523442 3 6 0 -0.516918 -0.368255 0.888520 4 6 0 -0.726178 0.977539 0.375019 5 6 0 -1.868787 1.214409 -0.495319 6 6 0 -2.753029 0.230663 -0.790623 7 1 0 -3.292458 -1.864268 -0.528880 8 1 0 -1.332951 -2.393005 0.915283 9 1 0 -1.991601 2.222880 -0.891054 10 1 0 -3.617539 0.407861 -1.426012 11 8 0 1.760653 1.133001 -0.382476 12 16 0 2.064803 -0.290302 -0.307400 13 8 0 1.799266 -1.349160 -1.221723 14 6 0 0.216287 1.961177 0.574579 15 1 0 0.190875 2.897504 0.028559 16 1 0 0.913694 1.960678 1.406803 17 6 0 0.628386 -0.711045 1.567282 18 1 0 1.225441 0.002878 2.117524 19 1 0 0.826165 -1.732167 1.861178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6547316 0.8077922 0.6947133 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 341.2412013304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505733814606E-02 A.U. after 22 cycles NFock= 21 Conv=0.85D-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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.25D-04 Max=5.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.01D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.04D-05 Max=3.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.90D-06 Max=1.10D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.22D-07 Max=5.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.39D-07 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.00D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.86D-09 Max=5.25D-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 -- -1.16888 -1.09739 -1.08391 -1.01325 -0.98668 Alpha occ. eigenvalues -- -0.90042 -0.84444 -0.77147 -0.75048 -0.71331 Alpha occ. eigenvalues -- -0.63111 -0.60884 -0.58877 -0.56846 -0.54598 Alpha occ. eigenvalues -- -0.53562 -0.52457 -0.51714 -0.50979 -0.49446 Alpha occ. eigenvalues -- -0.47787 -0.45361 -0.44428 -0.43187 -0.42726 Alpha occ. eigenvalues -- -0.39677 -0.37436 -0.34300 -0.30766 Alpha virt. eigenvalues -- -0.03029 -0.01411 0.01948 0.03305 0.04593 Alpha virt. eigenvalues -- 0.09468 0.10271 0.14438 0.14608 0.16305 Alpha virt. eigenvalues -- 0.17255 0.18413 0.18867 0.19556 0.20813 Alpha virt. eigenvalues -- 0.20995 0.21193 0.21600 0.21709 0.22555 Alpha virt. eigenvalues -- 0.22804 0.22949 0.23685 0.27895 0.28876 Alpha virt. eigenvalues -- 0.29428 0.30050 0.33049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.056850 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.246593 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.800979 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.173648 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069574 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.217311 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858878 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839347 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858976 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846967 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.631300 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.819179 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.607688 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.068326 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.854289 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853521 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.538485 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829998 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.828089 Mulliken charges: 1 1 C -0.056850 2 C -0.246593 3 C 0.199021 4 C -0.173648 5 C -0.069574 6 C -0.217311 7 H 0.141122 8 H 0.160653 9 H 0.141024 10 H 0.153033 11 O -0.631300 12 S 1.180821 13 O -0.607688 14 C -0.068326 15 H 0.145711 16 H 0.146479 17 C -0.538485 18 H 0.170002 19 H 0.171911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084272 2 C -0.085940 3 C 0.199021 4 C -0.173648 5 C 0.071450 6 C -0.064278 11 O -0.631300 12 S 1.180821 13 O -0.607688 14 C 0.223863 17 C -0.196572 APT charges: 1 1 C -0.056850 2 C -0.246593 3 C 0.199021 4 C -0.173648 5 C -0.069574 6 C -0.217311 7 H 0.141122 8 H 0.160653 9 H 0.141024 10 H 0.153033 11 O -0.631300 12 S 1.180821 13 O -0.607688 14 C -0.068326 15 H 0.145711 16 H 0.146479 17 C -0.538485 18 H 0.170002 19 H 0.171911 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084272 2 C -0.085940 3 C 0.199021 4 C -0.173648 5 C 0.071450 6 C -0.064278 11 O -0.631300 12 S 1.180821 13 O -0.607688 14 C 0.223863 17 C -0.196572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0188 Y= 1.5194 Z= 2.2709 Tot= 2.7324 N-N= 3.412412013304D+02 E-N=-6.110693054235D+02 KE=-3.439995789518D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.768 4.377 122.557 17.960 2.124 54.466 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016858 -0.000005661 -0.000004890 2 6 0.000007735 -0.000011677 0.000019660 3 6 -0.000001588 0.000007319 -0.000001776 4 6 0.000063438 0.000081917 -0.000026172 5 6 0.000011735 0.000018012 0.000031430 6 6 -0.000019585 -0.000009549 -0.000001444 7 1 -0.000005431 -0.000003721 -0.000008626 8 1 0.000006677 0.000003233 -0.000003369 9 1 0.000009876 0.000003049 -0.000001600 10 1 -0.000006555 -0.000004457 -0.000012679 11 8 -0.000736726 0.000368659 0.000478271 12 16 -0.003715561 -0.001073688 0.004731961 13 8 0.000027975 0.000016677 0.000026624 14 6 0.000737324 -0.000455021 -0.000479774 15 1 -0.000022327 -0.000006706 0.000014270 16 1 -0.000017830 0.000010544 -0.000000442 17 6 0.003674430 0.001028361 -0.004767324 18 1 0.000002204 0.000017652 0.000012101 19 1 0.000001066 0.000015057 -0.000006218 ------------------------------------------------------------------- Cartesian Forces: Max 0.004767324 RMS 0.001158817 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 0.013810853 RMS 0.003031938 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08081 0.00695 0.00843 0.00908 0.01113 Eigenvalues --- 0.01643 0.01673 0.01987 0.02262 0.02311 Eigenvalues --- 0.02466 0.02710 0.02919 0.03046 0.03307 Eigenvalues --- 0.03730 0.06401 0.07602 0.07902 0.08570 Eigenvalues --- 0.09483 0.10292 0.10805 0.10944 0.11159 Eigenvalues --- 0.11263 0.13807 0.14840 0.14994 0.16494 Eigenvalues --- 0.19276 0.20663 0.24367 0.26264 0.26374 Eigenvalues --- 0.26793 0.27160 0.27485 0.27945 0.28065 Eigenvalues --- 0.29715 0.40548 0.41388 0.43062 0.46051 Eigenvalues --- 0.48817 0.57160 0.63775 0.66437 0.70456 Eigenvalues --- 0.80699 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D30 D17 1 -0.65226 0.28934 -0.27970 -0.23679 0.22118 R13 R7 R15 A21 R9 1 0.20724 0.16551 -0.16398 -0.13835 0.13818 RFO step: Lambda0=1.754961038D-03 Lambda=-2.56590536D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04069999 RMS(Int)= 0.00083767 Iteration 2 RMS(Cart)= 0.00131132 RMS(Int)= 0.00028458 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00028458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56055 0.00039 0.00000 -0.00187 -0.00187 2.55868 R2 2.73383 0.00066 0.00000 0.00374 0.00374 2.73757 R3 2.05979 0.00001 0.00000 0.00024 0.00024 2.06003 R4 2.75900 -0.00025 0.00000 0.00114 0.00114 2.76014 R5 2.05836 0.00000 0.00000 0.00073 0.00073 2.05909 R6 2.75060 -0.00278 0.00000 0.00881 0.00881 2.75941 R7 2.59791 0.00045 0.00000 -0.00017 -0.00017 2.59773 R8 2.75093 -0.00037 0.00000 0.00806 0.00806 2.75899 R9 2.60180 -0.00267 0.00000 -0.01684 -0.01684 2.58496 R10 2.56115 0.00033 0.00000 -0.00347 -0.00347 2.55768 R11 2.06032 0.00000 0.00000 0.00020 0.00020 2.06052 R12 2.05494 0.00001 0.00000 0.00080 0.00080 2.05573 R13 2.75404 0.00051 0.00000 -0.01113 -0.01113 2.74290 R14 3.77326 -0.00466 0.00000 0.19504 0.19500 3.96826 R15 4.05473 -0.00085 0.00000 0.02520 0.02512 4.07985 R16 2.69090 -0.00003 0.00000 0.00415 0.00415 2.69505 R17 2.04884 -0.00001 0.00000 -0.00229 -0.00229 2.04655 R18 2.05188 -0.00015 0.00000 -0.00321 -0.00299 2.04889 R19 2.04311 0.00002 0.00000 0.00504 0.00504 2.04816 R20 2.04246 -0.00002 0.00000 0.00349 0.00349 2.04596 A1 2.10839 0.00006 0.00000 0.00009 0.00009 2.10848 A2 2.12008 -0.00003 0.00000 0.00099 0.00100 2.12108 A3 2.05471 -0.00004 0.00000 -0.00109 -0.00109 2.05362 A4 2.12146 -0.00081 0.00000 0.00104 0.00104 2.12250 A5 2.11818 0.00042 0.00000 -0.00007 -0.00007 2.11811 A6 2.04354 0.00040 0.00000 -0.00096 -0.00096 2.04258 A7 2.05142 0.00058 0.00000 0.00074 0.00074 2.05216 A8 2.10218 0.00281 0.00000 -0.00063 -0.00063 2.10155 A9 2.12292 -0.00361 0.00000 -0.00052 -0.00053 2.12239 A10 2.06486 0.00114 0.00000 -0.00438 -0.00438 2.06048 A11 2.10716 -0.00692 0.00000 0.00615 0.00614 2.11330 A12 2.10331 0.00558 0.00000 -0.00106 -0.00107 2.10223 A13 2.12264 -0.00103 0.00000 0.00131 0.00131 2.12395 A14 2.04421 0.00050 0.00000 -0.00303 -0.00304 2.04118 A15 2.11625 0.00052 0.00000 0.00175 0.00175 2.11800 A16 2.09692 0.00000 0.00000 0.00133 0.00133 2.09824 A17 2.05954 -0.00001 0.00000 -0.00202 -0.00202 2.05752 A18 2.12671 0.00001 0.00000 0.00068 0.00069 2.12740 A19 2.14337 -0.00998 0.00000 -0.02143 -0.02221 2.12116 A20 2.00000 -0.00726 0.00000 -0.00933 -0.00827 1.99173 A21 2.28395 0.00005 0.00000 -0.00727 -0.00727 2.27668 A22 1.73519 -0.01381 0.00000 -0.03434 -0.03414 1.70104 A23 2.12698 0.00097 0.00000 0.00607 0.00543 2.13241 A24 2.15368 0.00151 0.00000 0.01374 0.01226 2.16594 A25 1.70615 0.01019 0.00000 0.03594 0.03608 1.74222 A26 1.98390 -0.00185 0.00000 -0.00447 -0.00557 1.97833 A27 2.14920 -0.00001 0.00000 -0.00600 -0.00618 2.14302 A28 2.12031 0.00001 0.00000 -0.00241 -0.00259 2.11772 A29 1.96536 0.00000 0.00000 -0.00179 -0.00198 1.96338 D1 0.01553 0.00066 0.00000 -0.00066 -0.00066 0.01487 D2 -3.12971 0.00129 0.00000 0.00137 0.00137 -3.12834 D3 -3.13140 -0.00014 0.00000 -0.00092 -0.00092 -3.13232 D4 0.00655 0.00049 0.00000 0.00111 0.00111 0.00766 D5 -0.00303 -0.00052 0.00000 0.00021 0.00021 -0.00282 D6 3.13179 -0.00064 0.00000 -0.00035 -0.00035 3.13144 D7 -3.13948 0.00025 0.00000 0.00046 0.00046 -3.13903 D8 -0.00467 0.00013 0.00000 -0.00010 -0.00010 -0.00477 D9 0.00107 0.00039 0.00000 -0.00122 -0.00123 -0.00016 D10 -3.01871 0.00267 0.00000 0.00258 0.00257 -3.01614 D11 -3.13703 -0.00022 0.00000 -0.00317 -0.00317 -3.14020 D12 0.12637 0.00207 0.00000 0.00063 0.00063 0.12700 D13 -0.02873 -0.00156 0.00000 0.00357 0.00356 -0.02516 D14 -3.03661 -0.00032 0.00000 -0.00228 -0.00229 -3.03891 D15 2.98952 -0.00339 0.00000 -0.00029 -0.00029 2.98923 D16 -0.01837 -0.00215 0.00000 -0.00614 -0.00615 -0.02451 D17 -2.80697 -0.00102 0.00000 0.01056 0.01054 -2.79643 D18 -0.01877 -0.00103 0.00000 -0.02590 -0.02587 -0.04464 D19 0.46151 0.00103 0.00000 0.01443 0.01440 0.47591 D20 -3.03348 0.00103 0.00000 -0.02203 -0.02200 -3.05548 D21 0.04213 0.00173 0.00000 -0.00416 -0.00415 0.03798 D22 -3.11288 0.00113 0.00000 -0.00234 -0.00233 -3.11521 D23 3.05032 -0.00050 0.00000 0.00226 0.00224 3.05256 D24 -0.10469 -0.00110 0.00000 0.00408 0.00406 -0.10063 D25 1.06720 -0.00841 0.00000 -0.03646 -0.03644 1.03076 D26 2.90535 -0.00511 0.00000 -0.01401 -0.01407 2.89128 D27 -0.45559 -0.00167 0.00000 0.07465 0.07470 -0.38089 D28 -1.93774 -0.00678 0.00000 -0.04221 -0.04220 -1.97994 D29 -0.09959 -0.00348 0.00000 -0.01976 -0.01983 -0.11942 D30 2.82265 -0.00004 0.00000 0.06890 0.06894 2.89159 D31 -0.02635 -0.00068 0.00000 0.00218 0.00218 -0.02416 D32 3.12229 -0.00055 0.00000 0.00277 0.00278 3.12506 D33 3.12921 -0.00005 0.00000 0.00033 0.00032 3.12953 D34 -0.00534 0.00007 0.00000 0.00092 0.00091 -0.00442 D35 1.75671 0.00088 0.00000 0.02258 0.02304 1.77974 D36 2.33612 -0.00085 0.00000 0.00908 0.00862 2.34474 D37 -0.69647 0.00015 0.00000 0.00274 0.00193 -0.69454 D38 -2.86491 -0.00003 0.00000 -0.00464 -0.00422 -2.86913 Item Value Threshold Converged? Maximum Force 0.013811 0.000450 NO RMS Force 0.003032 0.000300 NO Maximum Displacement 0.143383 0.001800 NO RMS Displacement 0.041572 0.001200 NO Predicted change in Energy=-4.352560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.545217 -1.101970 -0.278887 2 6 0 -1.474220 -1.384713 0.499780 3 6 0 -0.508012 -0.355857 0.875617 4 6 0 -0.735864 0.998785 0.380377 5 6 0 -1.891800 1.229642 -0.481080 6 6 0 -2.761381 0.238043 -0.785104 7 1 0 -3.270169 -1.869078 -0.551557 8 1 0 -1.296292 -2.391991 0.875293 9 1 0 -2.030517 2.242182 -0.861149 10 1 0 -3.631990 0.409988 -1.414299 11 8 0 1.801009 1.070350 -0.385190 12 16 0 2.052684 -0.353534 -0.258642 13 8 0 1.778961 -1.425035 -1.159138 14 6 0 0.183331 1.990404 0.587565 15 1 0 0.151773 2.928233 0.046875 16 1 0 0.930702 1.972041 1.372831 17 6 0 0.645804 -0.694857 1.541563 18 1 0 1.229033 0.022198 2.107582 19 1 0 0.845541 -1.716976 1.837465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353995 0.000000 3 C 2.457594 1.460601 0.000000 4 C 2.849834 2.498097 1.460217 0.000000 5 C 2.429865 2.823351 2.503857 1.459996 0.000000 6 C 1.448660 2.437426 2.861535 2.457599 1.353466 7 H 1.090119 2.136668 3.457770 3.939014 3.392186 8 H 2.134502 1.089622 2.183398 3.472230 3.912876 9 H 3.433263 3.913562 3.476231 2.182556 1.090382 10 H 2.180884 3.397150 3.948351 3.457613 2.137988 11 O 4.860036 4.187795 2.992537 2.650838 3.697487 12 S 4.658461 3.752011 2.800664 3.164351 4.256158 13 O 4.424672 3.651961 3.242471 3.816983 4.580563 14 C 4.214082 3.761196 2.462899 1.367902 2.454980 15 H 4.860289 4.631467 3.450707 2.149859 2.709269 16 H 4.925417 4.220624 2.781408 2.170170 3.457552 17 C 3.696267 2.460835 1.374662 2.475032 3.772825 18 H 4.604775 3.445577 2.162866 2.792451 4.230684 19 H 4.044060 2.698350 2.147069 3.464002 4.642332 6 7 8 9 10 6 C 0.000000 7 H 2.180222 0.000000 8 H 3.438093 2.491090 0.000000 9 H 2.134600 4.305234 5.002987 0.000000 10 H 1.087848 2.463611 4.306832 2.495521 0.000000 11 O 4.654897 5.863852 4.813512 4.034888 5.568898 12 S 4.878765 5.542151 4.081270 4.875786 5.850986 13 O 4.849787 5.104903 3.811968 5.296169 5.719336 14 C 3.691384 5.302816 4.634378 2.657685 4.589319 15 H 4.051639 5.923006 5.575658 2.461212 4.774248 16 H 4.614641 6.008726 4.924615 3.719202 5.570123 17 C 4.229963 4.592906 2.663816 4.643481 5.315761 18 H 4.933318 5.557946 3.704607 4.936230 6.015278 19 H 4.869277 4.761263 2.443127 5.588306 5.928426 11 12 13 14 15 11 O 0.000000 12 S 1.451483 0.000000 13 O 2.612744 1.426159 0.000000 14 C 2.099912 3.115220 4.154784 0.000000 15 H 2.521585 3.804840 4.801370 1.082989 0.000000 16 H 2.158962 3.054317 4.320942 1.084225 1.810855 17 C 2.857067 2.310098 3.018441 2.886974 3.950309 18 H 2.763999 2.533494 3.615019 2.697736 3.721834 19 H 3.690840 2.776659 3.152163 3.968052 5.026480 16 17 18 19 16 H 0.000000 17 C 2.687375 0.000000 18 H 2.104934 1.083837 0.000000 19 H 3.719138 1.082673 1.801321 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 -2.511715 -1.173031 -0.225476 2 6 0 -1.421990 -1.401298 0.545040 3 6 0 -0.484084 -0.332999 0.880338 4 6 0 -0.761493 1.000263 0.353375 5 6 0 -1.935558 1.171830 -0.497346 6 6 0 -2.777124 0.145692 -0.763196 7 1 0 -3.215463 -1.969492 -0.467859 8 1 0 -1.207122 -2.392220 0.944018 9 1 0 -2.111468 2.169123 -0.901569 10 1 0 -3.661065 0.273502 -1.384264 11 8 0 1.761399 1.131359 -0.449602 12 16 0 2.059909 -0.280068 -0.289710 13 8 0 1.808445 -1.383041 -1.158127 14 6 0 0.128367 2.025427 0.521729 15 1 0 0.059790 2.947203 -0.042621 16 1 0 0.886336 2.051313 1.296557 17 6 0 0.688699 -0.617845 1.538470 18 1 0 1.256308 0.131889 2.077379 19 1 0 0.924776 -1.625010 1.857949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6594049 0.8140513 0.6906332 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 341.2821756639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Transition State Optimisation XylyleneSO2 Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999776 0.017602 -0.003695 -0.011118 Ang= 2.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539148356012E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9998 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 -0.000175111 0.000245523 -0.000190233 2 6 0.000284470 0.000147357 0.000239778 3 6 -0.001226573 0.000365054 -0.000299895 4 6 -0.001125972 -0.001287118 -0.000291488 5 6 0.000306360 0.000132424 0.000348607 6 6 -0.000129221 -0.000360185 0.000014834 7 1 0.000005025 -0.000003748 0.000000849 8 1 0.000002744 -0.000005041 -0.000015048 9 1 -0.000002411 -0.000005232 -0.000002186 10 1 0.000015222 -0.000001027 -0.000005907 11 8 -0.000354055 0.001485204 -0.000083284 12 16 0.000594382 -0.000951620 -0.000120865 13 8 -0.000047315 -0.000150506 -0.000198935 14 6 0.001679530 0.000157488 -0.000605233 15 1 -0.000251256 0.000405018 0.000172837 16 1 -0.000055264 -0.000012599 0.000310134 17 6 0.000933616 -0.000095647 -0.000097796 18 1 -0.000234552 0.000076518 0.000458691 19 1 -0.000219620 -0.000141863 0.000365140 ------------------------------------------------------------------- Cartesian Forces: Max 0.001679530 RMS 0.000495813 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 0.001806590 RMS 0.000441640 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.08364 0.00694 0.00843 0.00905 0.01113 Eigenvalues --- 0.01658 0.01668 0.01976 0.02275 0.02310 Eigenvalues --- 0.02634 0.02709 0.02891 0.03047 0.03273 Eigenvalues --- 0.03726 0.06391 0.07671 0.07895 0.08549 Eigenvalues --- 0.09487 0.10292 0.10805 0.10944 0.11158 Eigenvalues --- 0.11263 0.13804 0.14841 0.14998 0.16494 Eigenvalues --- 0.19300 0.20890 0.24375 0.26264 0.26372 Eigenvalues --- 0.26794 0.27153 0.27486 0.27948 0.28065 Eigenvalues --- 0.29705 0.40553 0.41418 0.43074 0.46048 Eigenvalues --- 0.48934 0.57378 0.63775 0.66438 0.70467 Eigenvalues --- 0.81111 Eigenvectors required to have negative eigenvalues: R14 D27 D19 D30 D17 1 -0.65830 -0.28281 0.28212 -0.23639 0.21285 R13 R15 R7 A21 R9 1 0.20346 -0.16409 0.16377 -0.13499 0.13432 RFO step: Lambda0=5.392142767D-09 Lambda=-4.85838762D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00650055 RMS(Int)= 0.00001991 Iteration 2 RMS(Cart)= 0.00002395 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55868 0.00014 0.00000 0.00023 0.00023 2.55891 R2 2.73757 -0.00030 0.00000 -0.00027 -0.00027 2.73731 R3 2.06003 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76014 -0.00022 0.00000 -0.00028 -0.00028 2.75986 R5 2.05909 0.00000 0.00000 -0.00008 -0.00008 2.05901 R6 2.75941 -0.00019 0.00000 -0.00043 -0.00043 2.75898 R7 2.59773 0.00079 0.00000 -0.00024 -0.00024 2.59749 R8 2.75899 -0.00025 0.00000 -0.00106 -0.00106 2.75794 R9 2.58496 0.00165 0.00000 0.00182 0.00182 2.58678 R10 2.55768 0.00018 0.00000 0.00042 0.00042 2.55810 R11 2.06052 0.00000 0.00000 -0.00004 -0.00004 2.06049 R12 2.05573 -0.00001 0.00000 -0.00009 -0.00009 2.05565 R13 2.74290 0.00115 0.00000 0.00160 0.00160 2.74451 R14 3.96826 0.00011 0.00000 -0.00474 -0.00475 3.96351 R15 4.07985 0.00005 0.00000 0.00098 0.00098 4.08083 R16 2.69505 0.00025 0.00000 -0.00046 -0.00046 2.69459 R17 2.04655 0.00027 0.00000 0.00056 0.00056 2.04711 R18 2.04889 0.00020 0.00000 0.00086 0.00086 2.04975 R19 2.04816 0.00016 0.00000 -0.00020 -0.00020 2.04796 R20 2.04596 0.00019 0.00000 0.00011 0.00011 2.04607 A1 2.10848 -0.00006 0.00000 0.00016 0.00016 2.10864 A2 2.12108 0.00002 0.00000 -0.00019 -0.00019 2.12088 A3 2.05362 0.00004 0.00000 0.00003 0.00003 2.05365 A4 2.12250 0.00005 0.00000 -0.00029 -0.00029 2.12221 A5 2.11811 -0.00003 0.00000 0.00003 0.00003 2.11814 A6 2.04258 -0.00002 0.00000 0.00026 0.00026 2.04284 A7 2.05216 0.00004 0.00000 -0.00008 -0.00008 2.05208 A8 2.10155 -0.00016 0.00000 0.00099 0.00099 2.10254 A9 2.12239 0.00016 0.00000 -0.00070 -0.00070 2.12169 A10 2.06048 -0.00004 0.00000 0.00069 0.00068 2.06116 A11 2.11330 0.00055 0.00000 -0.00128 -0.00129 2.11202 A12 2.10223 -0.00048 0.00000 0.00108 0.00108 2.10331 A13 2.12395 0.00009 0.00000 -0.00036 -0.00036 2.12359 A14 2.04118 -0.00004 0.00000 0.00041 0.00041 2.04159 A15 2.11800 -0.00005 0.00000 -0.00004 -0.00004 2.11796 A16 2.09824 -0.00006 0.00000 -0.00004 -0.00004 2.09820 A17 2.05752 0.00004 0.00000 0.00015 0.00015 2.05767 A18 2.12740 0.00003 0.00000 -0.00011 -0.00011 2.12729 A19 2.12116 0.00098 0.00000 -0.00290 -0.00290 2.11826 A20 1.99173 0.00061 0.00000 -0.00560 -0.00560 1.98613 A21 2.27668 -0.00014 0.00000 -0.00020 -0.00020 2.27648 A22 1.70104 0.00181 0.00000 0.00474 0.00475 1.70579 A23 2.13241 -0.00005 0.00000 0.00105 0.00103 2.13344 A24 2.16594 -0.00031 0.00000 -0.00248 -0.00250 2.16343 A25 1.74222 -0.00113 0.00000 0.00233 0.00232 1.74454 A26 1.97833 0.00026 0.00000 0.00017 0.00015 1.97848 A27 2.14302 -0.00016 0.00000 -0.00016 -0.00016 2.14287 A28 2.11772 -0.00013 0.00000 -0.00024 -0.00025 2.11747 A29 1.96338 0.00004 0.00000 -0.00053 -0.00053 1.96286 D1 0.01487 -0.00010 0.00000 -0.00014 -0.00014 0.01473 D2 -3.12834 -0.00017 0.00000 0.00004 0.00004 -3.12830 D3 -3.13232 0.00001 0.00000 0.00003 0.00002 -3.13229 D4 0.00766 -0.00006 0.00000 0.00021 0.00021 0.00787 D5 -0.00282 0.00008 0.00000 0.00088 0.00088 -0.00194 D6 3.13144 0.00009 0.00000 0.00081 0.00081 3.13225 D7 -3.13903 -0.00003 0.00000 0.00072 0.00072 -3.13831 D8 -0.00477 -0.00002 0.00000 0.00065 0.00065 -0.00412 D9 -0.00016 -0.00007 0.00000 -0.00203 -0.00203 -0.00219 D10 -3.01614 -0.00036 0.00000 -0.00381 -0.00381 -3.01995 D11 -3.14020 0.00001 0.00000 -0.00220 -0.00220 3.14078 D12 0.12700 -0.00028 0.00000 -0.00399 -0.00399 0.12301 D13 -0.02516 0.00024 0.00000 0.00339 0.00339 -0.02178 D14 -3.03891 0.00000 0.00000 -0.00098 -0.00098 -3.03988 D15 2.98923 0.00051 0.00000 0.00532 0.00532 2.99455 D16 -0.02451 0.00027 0.00000 0.00096 0.00096 -0.02356 D17 -2.79643 0.00057 0.00000 -0.00039 -0.00039 -2.79683 D18 -0.04464 -0.00021 0.00000 -0.00345 -0.00345 -0.04809 D19 0.47591 0.00028 0.00000 -0.00230 -0.00230 0.47361 D20 -3.05548 -0.00050 0.00000 -0.00536 -0.00536 -3.06084 D21 0.03798 -0.00026 0.00000 -0.00280 -0.00280 0.03517 D22 -3.11521 -0.00016 0.00000 -0.00205 -0.00205 -3.11726 D23 3.05256 0.00005 0.00000 0.00135 0.00136 3.05392 D24 -0.10063 0.00015 0.00000 0.00211 0.00211 -0.09852 D25 1.03076 0.00112 0.00000 0.00817 0.00817 1.03892 D26 2.89128 0.00098 0.00000 0.01467 0.01467 2.90595 D27 -0.38089 -0.00001 0.00000 0.00208 0.00209 -0.37880 D28 -1.97994 0.00085 0.00000 0.00374 0.00373 -1.97621 D29 -0.11942 0.00070 0.00000 0.01023 0.01023 -0.10919 D30 2.89159 -0.00029 0.00000 -0.00235 -0.00234 2.88925 D31 -0.02416 0.00010 0.00000 0.00066 0.00066 -0.02351 D32 3.12506 0.00010 0.00000 0.00073 0.00073 3.12579 D33 3.12953 0.00000 0.00000 -0.00013 -0.00013 3.12940 D34 -0.00442 -0.00001 0.00000 -0.00006 -0.00006 -0.00448 D35 1.77974 -0.00007 0.00000 0.00129 0.00129 1.78103 D36 2.34474 0.00012 0.00000 -0.00033 -0.00033 2.34441 D37 -0.69454 0.00015 0.00000 -0.00334 -0.00334 -0.69788 D38 -2.86913 -0.00002 0.00000 -0.00652 -0.00653 -2.87566 Item Value Threshold Converged? Maximum Force 0.001807 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.023142 0.001800 NO RMS Displacement 0.006495 0.001200 NO Predicted change in Energy=-2.430494D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.547416 -1.102330 -0.277600 2 6 0 -1.476773 -1.385831 0.501488 3 6 0 -0.509544 -0.357747 0.876230 4 6 0 -0.734536 0.995824 0.377438 5 6 0 -1.890618 1.228137 -0.482483 6 6 0 -2.762013 0.237352 -0.784955 7 1 0 -3.273270 -1.868844 -0.549516 8 1 0 -1.300113 -2.392994 0.877784 9 1 0 -2.028097 2.240446 -0.863561 10 1 0 -3.632719 0.410046 -1.413730 11 8 0 1.804366 1.077182 -0.392653 12 16 0 2.059632 -0.347073 -0.267762 13 8 0 1.787552 -1.417899 -1.169175 14 6 0 0.187064 1.986353 0.585524 15 1 0 0.152227 2.929165 0.053174 16 1 0 0.932871 1.964311 1.372811 17 6 0 0.642022 -0.695418 1.546468 18 1 0 1.224685 0.023341 2.110709 19 1 0 0.838058 -1.716164 1.849712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354115 0.000000 3 C 2.457367 1.460452 0.000000 4 C 2.849186 2.497716 1.459989 0.000000 5 C 2.429905 2.823525 2.503696 1.459438 0.000000 6 C 1.448520 2.437519 2.861345 2.457051 1.353689 7 H 1.090112 2.136659 3.457506 3.938367 3.392272 8 H 2.134594 1.089581 2.183400 3.471932 3.913006 9 H 3.433249 3.913720 3.476130 2.182307 1.090363 10 H 2.180816 3.397255 3.948120 3.457005 2.138086 11 O 4.868420 4.199023 3.003874 2.654370 3.699157 12 S 4.668555 3.765225 2.812382 3.166549 4.258153 13 O 4.436940 3.667146 3.253345 3.818246 4.582793 14 C 4.214538 3.761255 2.462636 1.368866 2.456073 15 H 4.863171 4.633985 3.452412 2.151581 2.711760 16 H 4.923469 4.217706 2.778328 2.170019 3.457768 17 C 3.696663 2.461289 1.374534 2.474236 3.772396 18 H 4.604335 3.445755 2.162571 2.790788 4.228627 19 H 4.045205 2.699124 2.146857 3.463455 4.642597 6 7 8 9 10 6 C 0.000000 7 H 2.180109 0.000000 8 H 3.438106 2.491037 0.000000 9 H 2.134759 4.305269 5.003100 0.000000 10 H 1.087801 2.463618 4.306870 2.495568 0.000000 11 O 4.659509 5.872483 4.826378 4.032704 5.572213 12 S 4.884393 5.552928 4.097066 4.874398 5.855710 13 O 4.856544 5.118519 3.830734 5.294909 5.725428 14 C 3.692462 5.303279 4.634198 2.659201 4.590480 15 H 4.054764 5.926057 5.578051 2.463442 4.777403 16 H 4.614164 6.006666 4.921116 3.720879 5.570024 17 C 4.230017 4.593428 2.664730 4.642960 5.315848 18 H 4.931980 5.557765 3.705857 4.933804 6.013783 19 H 4.870134 4.762628 2.444283 5.588511 5.929475 11 12 13 14 15 11 O 0.000000 12 S 1.452330 0.000000 13 O 2.613178 1.425918 0.000000 14 C 2.097400 3.111186 4.150838 0.000000 15 H 2.521540 3.804593 4.802644 1.083284 0.000000 16 H 2.159483 3.050175 4.316425 1.084682 1.811571 17 C 2.872864 2.328603 3.034623 2.884839 3.950624 18 H 2.777307 2.547835 3.626518 2.693745 3.718525 19 H 3.710085 2.801846 3.178707 3.966181 5.027622 16 17 18 19 16 H 0.000000 17 C 2.681215 0.000000 18 H 2.096906 1.083734 0.000000 19 H 3.712455 1.082732 1.800965 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 -2.518816 -1.165902 -0.232778 2 6 0 -1.432687 -1.400729 0.541049 3 6 0 -0.491320 -0.337271 0.881352 4 6 0 -0.759758 0.997326 0.353754 5 6 0 -1.930652 1.176693 -0.498768 6 6 0 -2.776554 0.154908 -0.768727 7 1 0 -3.225309 -1.958747 -0.478969 8 1 0 -1.223653 -2.393393 0.938678 9 1 0 -2.100717 2.175491 -0.901721 10 1 0 -3.658160 0.288171 -1.391884 11 8 0 1.767852 1.132091 -0.445440 12 16 0 2.064761 -0.281076 -0.290306 13 8 0 1.814092 -1.380030 -1.163637 14 6 0 0.135376 2.018052 0.528820 15 1 0 0.068344 2.946738 -0.024853 16 1 0 0.889466 2.035545 1.308293 17 6 0 0.676128 -0.626510 1.546747 18 1 0 1.243822 0.121445 2.087823 19 1 0 0.904174 -1.633917 1.871452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573125 0.8107490 0.6894457 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 341.0801392720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Transition State Optimisation XylyleneSO2 Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001804 0.001061 0.001139 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540714319578E-02 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 0.9998 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 0.000002661 0.000000964 0.000004542 2 6 -0.000004495 -0.000015018 -0.000014624 3 6 0.000156054 -0.000021162 -0.000029813 4 6 -0.000052019 0.000079179 0.000022608 5 6 0.000005046 -0.000009176 0.000009590 6 6 0.000002669 -0.000002134 0.000000412 7 1 0.000000511 -0.000000066 0.000000236 8 1 -0.000000622 0.000001896 0.000001817 9 1 -0.000001327 -0.000000722 -0.000000423 10 1 -0.000000042 0.000001118 0.000000829 11 8 -0.000104011 -0.000062006 0.000120653 12 16 -0.000211882 -0.000044915 0.000226739 13 8 0.000002025 0.000030902 0.000052403 14 6 0.000188252 -0.000040786 -0.000060126 15 1 -0.000054531 -0.000016946 -0.000021952 16 1 -0.000036168 0.000012356 0.000003996 17 6 -0.000003666 0.000080387 -0.000114927 18 1 0.000039369 -0.000047169 -0.000089893 19 1 0.000072177 0.000053299 -0.000112065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226739 RMS 0.000068213 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 0.000944579 RMS 0.000208513 Search for a saddle point. Step number 3 out of a maximum of 97 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 --- -0.08298 0.00104 0.00795 0.00868 0.01113 Eigenvalues --- 0.01358 0.01677 0.01906 0.02222 0.02278 Eigenvalues --- 0.02440 0.02720 0.02862 0.03038 0.03215 Eigenvalues --- 0.03671 0.06302 0.07878 0.07959 0.08549 Eigenvalues --- 0.09577 0.10291 0.10806 0.10944 0.11158 Eigenvalues --- 0.11263 0.13804 0.14842 0.15022 0.16496 Eigenvalues --- 0.19363 0.22355 0.24650 0.26264 0.26372 Eigenvalues --- 0.26802 0.27152 0.27491 0.27999 0.28067 Eigenvalues --- 0.29698 0.40592 0.41533 0.43185 0.46049 Eigenvalues --- 0.49288 0.58364 0.63775 0.66437 0.70516 Eigenvalues --- 0.83013 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D30 R13 1 -0.66747 0.25078 -0.24436 -0.23793 0.20496 D17 A20 R7 R15 A25 1 0.19246 -0.17362 0.15729 -0.15416 0.14855 RFO step: Lambda0=6.066781245D-06 Lambda=-8.82665512D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00485908 RMS(Int)= 0.00000858 Iteration 2 RMS(Cart)= 0.00001082 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55891 0.00001 0.00000 -0.00018 -0.00018 2.55873 R2 2.73731 0.00004 0.00000 0.00026 0.00026 2.73757 R3 2.06001 0.00000 0.00000 0.00001 0.00001 2.06002 R4 2.75986 -0.00001 0.00000 0.00025 0.00025 2.76010 R5 2.05901 0.00000 0.00000 0.00005 0.00005 2.05906 R6 2.75898 -0.00017 0.00000 0.00076 0.00076 2.75974 R7 2.59749 -0.00009 0.00000 -0.00053 -0.00053 2.59696 R8 2.75794 -0.00003 0.00000 0.00036 0.00036 2.75830 R9 2.58678 -0.00018 0.00000 -0.00098 -0.00098 2.58580 R10 2.55810 0.00002 0.00000 -0.00022 -0.00022 2.55788 R11 2.06049 0.00000 0.00000 0.00001 0.00001 2.06049 R12 2.05565 0.00000 0.00000 0.00004 0.00004 2.05568 R13 2.74451 0.00000 0.00000 -0.00098 -0.00098 2.74352 R14 3.96351 -0.00032 0.00000 0.01094 0.01094 3.97445 R15 4.08083 -0.00007 0.00000 0.00043 0.00043 4.08126 R16 2.69459 -0.00006 0.00000 -0.00006 -0.00006 2.69454 R17 2.04711 0.00000 0.00000 -0.00012 -0.00012 2.04699 R18 2.04975 -0.00002 0.00000 -0.00020 -0.00019 2.04956 R19 2.04796 -0.00006 0.00000 0.00000 0.00000 2.04796 R20 2.04607 -0.00007 0.00000 -0.00007 -0.00007 2.04600 A1 2.10864 0.00000 0.00000 0.00004 0.00004 2.10868 A2 2.12088 0.00000 0.00000 0.00004 0.00004 2.12093 A3 2.05365 0.00000 0.00000 -0.00008 -0.00008 2.05356 A4 2.12221 -0.00005 0.00000 0.00008 0.00008 2.12228 A5 2.11814 0.00003 0.00000 0.00000 0.00000 2.11814 A6 2.04284 0.00003 0.00000 -0.00008 -0.00008 2.04276 A7 2.05208 0.00004 0.00000 -0.00008 -0.00008 2.05199 A8 2.10254 0.00016 0.00000 -0.00016 -0.00016 2.10237 A9 2.12169 -0.00022 0.00000 0.00030 0.00030 2.12199 A10 2.06116 0.00006 0.00000 -0.00016 -0.00016 2.06100 A11 2.11202 -0.00045 0.00000 -0.00008 -0.00008 2.11193 A12 2.10331 0.00037 0.00000 0.00038 0.00038 2.10369 A13 2.12359 -0.00006 0.00000 0.00008 0.00008 2.12367 A14 2.04159 0.00003 0.00000 -0.00014 -0.00014 2.04144 A15 2.11796 0.00003 0.00000 0.00007 0.00007 2.11802 A16 2.09820 0.00000 0.00000 0.00010 0.00010 2.09830 A17 2.05767 0.00000 0.00000 -0.00012 -0.00012 2.05755 A18 2.12729 0.00000 0.00000 0.00002 0.00002 2.12731 A19 2.11826 -0.00059 0.00000 -0.00114 -0.00114 2.11712 A20 1.98613 -0.00042 0.00000 -0.00240 -0.00239 1.98373 A21 2.27648 0.00004 0.00000 0.00077 0.00077 2.27725 A22 1.70579 -0.00094 0.00000 -0.00251 -0.00251 1.70328 A23 2.13344 0.00000 0.00000 0.00001 0.00001 2.13345 A24 2.16343 0.00011 0.00000 0.00055 0.00055 2.16398 A25 1.74454 0.00076 0.00000 0.00646 0.00646 1.75101 A26 1.97848 -0.00009 0.00000 -0.00043 -0.00043 1.97805 A27 2.14287 0.00005 0.00000 0.00046 0.00046 2.14332 A28 2.11747 0.00004 0.00000 0.00052 0.00052 2.11800 A29 1.96286 -0.00003 0.00000 -0.00012 -0.00012 1.96274 D1 0.01473 0.00005 0.00000 0.00066 0.00066 0.01539 D2 -3.12830 0.00009 0.00000 0.00113 0.00113 -3.12716 D3 -3.13229 -0.00001 0.00000 0.00019 0.00019 -3.13210 D4 0.00787 0.00003 0.00000 0.00067 0.00067 0.00854 D5 -0.00194 -0.00004 0.00000 0.00116 0.00116 -0.00078 D6 3.13225 -0.00005 0.00000 0.00098 0.00098 3.13323 D7 -3.13831 0.00002 0.00000 0.00161 0.00161 -3.13670 D8 -0.00412 0.00001 0.00000 0.00143 0.00143 -0.00269 D9 -0.00219 0.00002 0.00000 -0.00317 -0.00317 -0.00536 D10 -3.01995 0.00019 0.00000 -0.00367 -0.00367 -3.02363 D11 3.14078 -0.00002 0.00000 -0.00362 -0.00362 3.13716 D12 0.12301 0.00015 0.00000 -0.00413 -0.00413 0.11888 D13 -0.02178 -0.00011 0.00000 0.00386 0.00386 -0.01792 D14 -3.03988 0.00000 0.00000 0.00258 0.00258 -3.03731 D15 2.99455 -0.00025 0.00000 0.00433 0.00433 2.99888 D16 -0.02356 -0.00014 0.00000 0.00305 0.00305 -0.02050 D17 -2.79683 -0.00015 0.00000 -0.00298 -0.00298 -2.79981 D18 -0.04809 0.00003 0.00000 -0.00029 -0.00029 -0.04838 D19 0.47361 0.00000 0.00000 -0.00348 -0.00348 0.47013 D20 -3.06084 0.00019 0.00000 -0.00079 -0.00079 -3.06163 D21 0.03517 0.00012 0.00000 -0.00223 -0.00223 0.03294 D22 -3.11726 0.00008 0.00000 -0.00196 -0.00196 -3.11922 D23 3.05392 -0.00004 0.00000 -0.00099 -0.00099 3.05293 D24 -0.09852 -0.00009 0.00000 -0.00072 -0.00072 -0.09924 D25 1.03892 -0.00064 0.00000 -0.00210 -0.00210 1.03682 D26 2.90595 -0.00037 0.00000 0.00408 0.00408 2.91003 D27 -0.37880 -0.00015 0.00000 0.00513 0.00513 -0.37367 D28 -1.97621 -0.00050 0.00000 -0.00337 -0.00337 -1.97958 D29 -0.10919 -0.00024 0.00000 0.00281 0.00281 -0.10638 D30 2.88925 -0.00002 0.00000 0.00386 0.00386 2.89311 D31 -0.02351 -0.00005 0.00000 -0.00032 -0.00032 -0.02383 D32 3.12579 -0.00004 0.00000 -0.00013 -0.00013 3.12566 D33 3.12940 -0.00001 0.00000 -0.00061 -0.00061 3.12879 D34 -0.00448 0.00000 0.00000 -0.00042 -0.00042 -0.00490 D35 1.78103 0.00003 0.00000 0.00520 0.00520 1.78623 D36 2.34441 -0.00006 0.00000 0.00352 0.00352 2.34793 D37 -0.69788 -0.00007 0.00000 -0.00451 -0.00452 -0.70240 D38 -2.87566 0.00000 0.00000 -0.00560 -0.00560 -2.88126 Item Value Threshold Converged? Maximum Force 0.000945 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.018125 0.001800 NO RMS Displacement 0.004861 0.001200 NO Predicted change in Energy=-1.380034D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546217 -1.102038 -0.279479 2 6 0 -1.474338 -1.385602 0.497719 3 6 0 -0.508835 -0.356580 0.874836 4 6 0 -0.735040 0.997543 0.376915 5 6 0 -1.893267 1.229950 -0.480416 6 6 0 -2.763774 0.238662 -0.783273 7 1 0 -3.270792 -1.869206 -0.552972 8 1 0 -1.294932 -2.393646 0.870415 9 1 0 -2.032687 2.242824 -0.859293 10 1 0 -3.636008 0.411456 -1.409934 11 8 0 1.805300 1.071401 -0.395943 12 16 0 2.059517 -0.351846 -0.263671 13 8 0 1.789858 -1.427490 -1.160012 14 6 0 0.186042 1.987929 0.584561 15 1 0 0.148140 2.932428 0.055555 16 1 0 0.935742 1.964103 1.367946 17 6 0 0.641674 -0.693539 1.546665 18 1 0 1.224429 0.025582 2.110353 19 1 0 0.838568 -1.714076 1.849931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354020 0.000000 3 C 2.457453 1.460583 0.000000 4 C 2.849465 2.498106 1.460391 0.000000 5 C 2.429997 2.823714 2.504084 1.459630 0.000000 6 C 1.448660 2.437585 2.861536 2.457173 1.353572 7 H 1.090117 2.136603 3.457612 3.938652 3.392286 8 H 2.134530 1.089606 2.183485 3.472345 3.913207 9 H 3.433365 3.913912 3.476525 2.182389 1.090367 10 H 2.180880 3.397260 3.948324 3.457158 2.138009 11 O 4.865501 4.194225 3.001537 2.656330 3.702927 12 S 4.666458 3.759854 2.809387 3.168714 4.263046 13 O 4.436530 3.661257 3.251376 3.823354 4.592303 14 C 4.214226 3.761000 2.462485 1.368347 2.456061 15 H 4.862995 4.633932 3.452594 2.151060 2.711649 16 H 4.923339 4.217381 2.777683 2.169768 3.458138 17 C 3.696528 2.461046 1.374251 2.474554 3.772903 18 H 4.604411 3.446067 2.162581 2.790884 4.228784 19 H 4.045460 2.699242 2.146882 3.463942 4.643353 6 7 8 9 10 6 C 0.000000 7 H 2.180186 0.000000 8 H 3.438201 2.491002 0.000000 9 H 2.134698 4.305290 5.003301 0.000000 10 H 1.087821 2.463572 4.306881 2.495546 0.000000 11 O 4.660463 5.868436 4.818885 4.039438 5.574185 12 S 4.887006 5.549620 4.087472 4.881927 5.859655 13 O 4.863492 5.116033 3.817331 5.307870 5.734475 14 C 3.692197 5.302940 4.633918 2.659406 4.590353 15 H 4.054535 5.925799 5.577949 2.463434 4.777314 16 H 4.614251 6.006589 4.920713 3.721539 5.570299 17 C 4.230211 4.593263 2.664230 4.643605 5.316113 18 H 4.931961 5.557926 3.706385 4.933940 6.013749 19 H 4.870710 4.762862 2.443991 5.589370 5.930130 11 12 13 14 15 11 O 0.000000 12 S 1.451811 0.000000 13 O 2.613140 1.425887 0.000000 14 C 2.103189 3.115117 4.157024 0.000000 15 H 2.532479 3.813361 4.814741 1.083218 0.000000 16 H 2.159711 3.047731 4.315436 1.084579 1.811172 17 C 2.871022 2.324727 3.030365 2.885051 3.951534 18 H 2.777169 2.544762 3.623040 2.693900 3.718918 19 H 3.706400 2.795300 3.169675 3.966333 5.028566 16 17 18 19 16 H 0.000000 17 C 2.679828 0.000000 18 H 2.095798 1.083736 0.000000 19 H 3.710896 1.082697 1.800866 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 -2.514102 -1.173042 -0.231343 2 6 0 -1.425124 -1.403233 0.539700 3 6 0 -0.488739 -0.335193 0.879959 4 6 0 -0.763511 0.998327 0.351786 5 6 0 -1.938053 1.172686 -0.497076 6 6 0 -2.779868 0.147193 -0.765162 7 1 0 -3.216880 -1.969259 -0.477303 8 1 0 -1.209547 -2.395541 0.934784 9 1 0 -2.113889 2.170930 -0.898936 10 1 0 -3.664106 0.276746 -1.385398 11 8 0 1.764400 1.133127 -0.452943 12 16 0 2.065287 -0.277660 -0.288927 13 8 0 1.820038 -1.383214 -1.155390 14 6 0 0.127816 2.022151 0.524113 15 1 0 0.053942 2.951550 -0.027358 16 1 0 0.886595 2.041470 1.298834 17 6 0 0.679349 -0.618871 1.546040 18 1 0 1.245158 0.132069 2.084957 19 1 0 0.912026 -1.624835 1.871816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6580122 0.8110117 0.6887627 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 341.0751298331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Transition State Optimisation XylyleneSO2 Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001297 -0.000195 -0.001318 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540709438292E-02 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9998 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 0.000002829 0.000004238 -0.000027518 2 6 0.000014837 0.000005414 0.000010008 3 6 -0.000065415 -0.000000596 -0.000101602 4 6 -0.000069078 -0.000055216 0.000099558 5 6 0.000015202 0.000005583 0.000000061 6 6 -0.000008023 -0.000010484 0.000007043 7 1 -0.000003454 0.000002035 0.000004230 8 1 -0.000016723 0.000006081 0.000029206 9 1 0.000000677 0.000001054 0.000002790 10 1 0.000002260 -0.000002308 -0.000003918 11 8 0.000019118 0.000025347 0.000056592 12 16 0.000095590 -0.000035372 -0.000114438 13 8 -0.000006777 -0.000015149 -0.000020364 14 6 -0.000040154 0.000118862 0.000100501 15 1 0.000038358 -0.000044821 -0.000114563 16 1 0.000001134 0.000015317 -0.000001162 17 6 0.000052556 -0.000007177 0.000037982 18 1 -0.000028926 0.000013108 0.000046515 19 1 -0.000004013 -0.000025916 -0.000010922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118862 RMS 0.000044819 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 0.000255903 RMS 0.000061565 Search for a saddle point. Step number 4 out of a maximum of 97 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 --- -0.08605 0.00551 0.00820 0.00889 0.01114 Eigenvalues --- 0.01559 0.01673 0.01957 0.02257 0.02282 Eigenvalues --- 0.02480 0.02713 0.02831 0.03039 0.03225 Eigenvalues --- 0.03680 0.06310 0.07896 0.07935 0.08549 Eigenvalues --- 0.09572 0.10292 0.10806 0.10944 0.11158 Eigenvalues --- 0.11263 0.13804 0.14842 0.15022 0.16495 Eigenvalues --- 0.19364 0.22342 0.24642 0.26264 0.26372 Eigenvalues --- 0.26802 0.27151 0.27490 0.28001 0.28067 Eigenvalues --- 0.29704 0.40593 0.41532 0.43186 0.46047 Eigenvalues --- 0.49281 0.58374 0.63775 0.66438 0.70517 Eigenvalues --- 0.83043 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D30 R13 1 -0.67496 0.26315 -0.25472 -0.24011 0.20358 D17 A20 R7 R15 D18 1 0.20090 -0.15784 0.15704 -0.14921 -0.13449 RFO step: Lambda0=3.964729165D-07 Lambda=-3.10785150D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00279839 RMS(Int)= 0.00000487 Iteration 2 RMS(Cart)= 0.00000726 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00004 0.00004 2.55877 R2 2.73757 -0.00002 0.00000 -0.00009 -0.00009 2.73748 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76010 -0.00001 0.00000 -0.00005 -0.00005 2.76005 R5 2.05906 0.00000 0.00000 -0.00001 -0.00001 2.05905 R6 2.75974 0.00001 0.00000 -0.00025 -0.00025 2.75949 R7 2.59696 0.00006 0.00000 0.00023 0.00023 2.59719 R8 2.75830 0.00000 0.00000 0.00001 0.00001 2.75831 R9 2.58580 0.00010 0.00000 0.00031 0.00031 2.58611 R10 2.55788 0.00000 0.00000 0.00004 0.00004 2.55793 R11 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05568 R13 2.74352 0.00005 0.00000 0.00015 0.00015 2.74368 R14 3.97445 0.00011 0.00000 -0.00230 -0.00230 3.97216 R15 4.08126 0.00001 0.00000 0.00020 0.00020 4.08146 R16 2.69454 0.00003 0.00000 0.00004 0.00004 2.69458 R17 2.04699 0.00002 0.00000 0.00012 0.00012 2.04710 R18 2.04956 0.00001 0.00000 -0.00008 -0.00008 2.04948 R19 2.04796 0.00002 0.00000 0.00001 0.00001 2.04797 R20 2.04600 0.00002 0.00000 0.00004 0.00004 2.04604 A1 2.10868 -0.00001 0.00000 -0.00007 -0.00007 2.10861 A2 2.12093 0.00000 0.00000 0.00002 0.00002 2.12095 A3 2.05356 0.00000 0.00000 0.00005 0.00005 2.05361 A4 2.12228 0.00001 0.00000 0.00004 0.00004 2.12233 A5 2.11814 0.00000 0.00000 -0.00001 -0.00001 2.11813 A6 2.04276 -0.00001 0.00000 -0.00003 -0.00003 2.04273 A7 2.05199 0.00001 0.00000 0.00007 0.00007 2.05206 A8 2.10237 -0.00003 0.00000 -0.00016 -0.00016 2.10221 A9 2.12199 0.00003 0.00000 0.00007 0.00007 2.12207 A10 2.06100 -0.00002 0.00000 -0.00012 -0.00012 2.06088 A11 2.11193 0.00013 0.00000 0.00054 0.00054 2.11248 A12 2.10369 -0.00011 0.00000 -0.00060 -0.00060 2.10309 A13 2.12367 0.00002 0.00000 0.00010 0.00010 2.12377 A14 2.04144 -0.00001 0.00000 -0.00002 -0.00002 2.04142 A15 2.11802 -0.00001 0.00000 -0.00008 -0.00008 2.11794 A16 2.09830 0.00000 0.00000 -0.00005 -0.00005 2.09825 A17 2.05755 0.00000 0.00000 0.00004 0.00004 2.05759 A18 2.12731 0.00000 0.00000 0.00001 0.00001 2.12732 A19 2.11712 0.00024 0.00000 0.00148 0.00148 2.11859 A20 1.98373 0.00019 0.00000 0.00367 0.00367 1.98740 A21 2.27725 -0.00002 0.00000 -0.00030 -0.00030 2.27695 A22 1.70328 0.00026 0.00000 0.00105 0.00105 1.70433 A23 2.13345 -0.00004 0.00000 -0.00056 -0.00056 2.13289 A24 2.16398 -0.00001 0.00000 0.00022 0.00022 2.16420 A25 1.75101 -0.00023 0.00000 -0.00403 -0.00403 1.74698 A26 1.97805 0.00005 0.00000 0.00058 0.00058 1.97863 A27 2.14332 -0.00002 0.00000 -0.00026 -0.00026 2.14306 A28 2.11800 -0.00001 0.00000 -0.00024 -0.00024 2.11775 A29 1.96274 0.00002 0.00000 0.00025 0.00025 1.96298 D1 0.01539 -0.00001 0.00000 -0.00071 -0.00071 0.01468 D2 -3.12716 -0.00003 0.00000 -0.00132 -0.00132 -3.12848 D3 -3.13210 0.00000 0.00000 -0.00019 -0.00019 -3.13229 D4 0.00854 -0.00001 0.00000 -0.00080 -0.00080 0.00774 D5 -0.00078 0.00001 0.00000 -0.00093 -0.00093 -0.00171 D6 3.13323 0.00001 0.00000 -0.00070 -0.00070 3.13253 D7 -3.13670 -0.00001 0.00000 -0.00143 -0.00143 -3.13813 D8 -0.00269 -0.00001 0.00000 -0.00120 -0.00120 -0.00390 D9 -0.00536 0.00001 0.00000 0.00272 0.00272 -0.00264 D10 -3.02363 -0.00003 0.00000 0.00287 0.00287 -3.02075 D11 3.13716 0.00003 0.00000 0.00330 0.00330 3.14045 D12 0.11888 -0.00001 0.00000 0.00346 0.00346 0.12234 D13 -0.01792 0.00001 0.00000 -0.00308 -0.00308 -0.02100 D14 -3.03731 0.00001 0.00000 -0.00143 -0.00143 -3.03874 D15 2.99888 0.00004 0.00000 -0.00326 -0.00326 2.99562 D16 -0.02050 0.00005 0.00000 -0.00161 -0.00161 -0.02211 D17 -2.79981 0.00006 0.00000 0.00200 0.00200 -2.79780 D18 -0.04838 0.00003 0.00000 0.00124 0.00124 -0.04715 D19 0.47013 0.00003 0.00000 0.00217 0.00217 0.47230 D20 -3.06163 -0.00001 0.00000 0.00140 0.00140 -3.06023 D21 0.03294 -0.00002 0.00000 0.00160 0.00160 0.03454 D22 -3.11922 -0.00001 0.00000 0.00137 0.00137 -3.11785 D23 3.05293 -0.00001 0.00000 0.00004 0.00004 3.05297 D24 -0.09924 0.00000 0.00000 -0.00019 -0.00019 -0.09942 D25 1.03682 0.00012 0.00000 -0.00111 -0.00111 1.03571 D26 2.91003 0.00000 0.00000 -0.00551 -0.00551 2.90452 D27 -0.37367 0.00000 0.00000 -0.00318 -0.00318 -0.37685 D28 -1.97958 0.00012 0.00000 0.00055 0.00055 -1.97903 D29 -0.10638 0.00000 0.00000 -0.00386 -0.00386 -0.11023 D30 2.89311 0.00001 0.00000 -0.00153 -0.00153 2.89158 D31 -0.02383 0.00001 0.00000 0.00044 0.00044 -0.02339 D32 3.12566 0.00001 0.00000 0.00020 0.00020 3.12586 D33 3.12879 0.00000 0.00000 0.00068 0.00068 3.12947 D34 -0.00490 0.00000 0.00000 0.00044 0.00044 -0.00446 D35 1.78623 -0.00002 0.00000 -0.00486 -0.00486 1.78137 D36 2.34793 0.00002 0.00000 -0.00334 -0.00334 2.34460 D37 -0.70240 0.00002 0.00000 0.00530 0.00530 -0.69710 D38 -2.88126 0.00005 0.00000 0.00672 0.00672 -2.87454 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009754 0.001800 NO RMS Displacement 0.002800 0.001200 NO Predicted change in Energy=-1.355686D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546660 -1.102196 -0.278601 2 6 0 -1.475593 -1.385523 0.499842 3 6 0 -0.509116 -0.356967 0.875630 4 6 0 -0.735161 0.997129 0.377953 5 6 0 -1.892166 1.229159 -0.481136 6 6 0 -2.762709 0.237969 -0.784319 7 1 0 -3.271872 -1.869059 -0.551244 8 1 0 -1.297918 -2.392938 0.875041 9 1 0 -2.030826 2.241795 -0.860944 10 1 0 -3.633917 0.410547 -1.412458 11 8 0 1.806189 1.073304 -0.391989 12 16 0 2.059759 -0.350635 -0.265141 13 8 0 1.787929 -1.422673 -1.165174 14 6 0 0.185655 1.988013 0.585494 15 1 0 0.149768 2.930382 0.052437 16 1 0 0.933641 1.966078 1.370513 17 6 0 0.642200 -0.694704 1.545932 18 1 0 1.224989 0.023852 2.110314 19 1 0 0.839186 -1.715674 1.847752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354043 0.000000 3 C 2.457479 1.460556 0.000000 4 C 2.849519 2.498025 1.460259 0.000000 5 C 2.429938 2.823546 2.503884 1.459635 0.000000 6 C 1.448610 2.437512 2.861479 2.457265 1.353596 7 H 1.090113 2.136635 3.457631 3.938699 3.392265 8 H 2.134541 1.089600 2.183435 3.472225 3.913047 9 H 3.433290 3.913752 3.476327 2.182385 1.090372 10 H 2.180860 3.397222 3.948266 3.457230 2.138032 11 O 4.867541 4.196581 3.002194 2.656515 3.702711 12 S 4.667346 3.762301 2.810785 3.168850 4.261469 13 O 4.435919 3.663910 3.252234 3.821343 4.587289 14 C 4.214451 3.761360 2.462888 1.368512 2.455789 15 H 4.862303 4.633466 3.452309 2.150936 2.710785 16 H 4.924061 4.218496 2.779028 2.170009 3.457867 17 C 3.696458 2.461013 1.374373 2.474591 3.772700 18 H 4.604372 3.445737 2.162542 2.791152 4.229070 19 H 4.044958 2.698901 2.146864 3.463839 4.642849 6 7 8 9 10 6 C 0.000000 7 H 2.180170 0.000000 8 H 3.438134 2.491031 0.000000 9 H 2.134676 4.305256 5.003154 0.000000 10 H 1.087817 2.463609 4.306863 2.495504 0.000000 11 O 4.661173 5.871079 4.822414 4.038313 5.574527 12 S 4.885918 5.551014 4.092066 4.879401 5.857788 13 O 4.859125 5.116421 3.824440 5.301299 5.728722 14 C 3.692139 5.303176 4.634389 2.658829 4.590135 15 H 4.053612 5.925090 5.577652 2.462399 4.776166 16 H 4.614398 6.007310 4.922029 3.720684 5.570206 17 C 4.230054 4.593171 2.664235 4.643398 5.315903 18 H 4.932188 5.557766 3.705648 4.934367 6.014019 19 H 4.870130 4.762301 2.443781 5.588878 5.929455 11 12 13 14 15 11 O 0.000000 12 S 1.451892 0.000000 13 O 2.613054 1.425909 0.000000 14 C 2.101974 3.115304 4.155105 0.000000 15 H 2.527841 3.809723 4.807830 1.083280 0.000000 16 H 2.159814 3.051338 4.317771 1.084537 1.811536 17 C 2.869889 2.325477 3.031952 2.885801 3.951489 18 H 2.775007 2.545558 3.624659 2.695037 3.720063 19 H 3.705392 2.795969 3.172330 3.967077 5.028348 16 17 18 19 16 H 0.000000 17 C 2.682437 0.000000 18 H 2.098673 1.083740 0.000000 19 H 3.713755 1.082718 1.801037 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 -2.515973 -1.170358 -0.231148 2 6 0 -1.428407 -1.401711 0.541579 3 6 0 -0.489739 -0.335376 0.880780 4 6 0 -0.762346 0.998454 0.352635 5 6 0 -1.935115 1.173943 -0.498453 6 6 0 -2.778252 0.149654 -0.767103 7 1 0 -3.220367 -1.965341 -0.476461 8 1 0 -1.216041 -2.393639 0.939334 9 1 0 -2.108693 2.172152 -0.901393 10 1 0 -3.661061 0.280125 -1.389172 11 8 0 1.767021 1.132196 -0.448292 12 16 0 2.065258 -0.279828 -0.289442 13 8 0 1.816530 -1.381676 -1.159662 14 6 0 0.130012 2.021575 0.525105 15 1 0 0.059638 2.948860 -0.030491 16 1 0 0.886767 2.041814 1.301721 17 6 0 0.678524 -0.621365 1.545814 18 1 0 1.245198 0.128309 2.085593 19 1 0 0.909810 -1.628082 1.870325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575902 0.8108478 0.6890025 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 341.0725800798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Transition State Optimisation XylyleneSO2 Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000342 0.000066 0.000552 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540827392172E-02 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9998 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 -0.000006965 0.000010236 -0.000004848 2 6 0.000009442 0.000002164 0.000005919 3 6 -0.000015807 0.000011954 -0.000010713 4 6 -0.000050493 -0.000040252 -0.000006400 5 6 0.000014364 0.000005763 0.000016557 6 6 -0.000004761 -0.000015566 0.000000368 7 1 0.000000405 -0.000000130 -0.000000117 8 1 0.000001173 -0.000000181 -0.000002799 9 1 -0.000000211 -0.000000566 -0.000000679 10 1 0.000000764 0.000000128 -0.000000009 11 8 -0.000035853 0.000080410 0.000014743 12 16 -0.000023663 -0.000061503 0.000041257 13 8 -0.000002793 0.000003261 0.000007900 14 6 0.000123974 -0.000029904 -0.000073290 15 1 -0.000028273 0.000022168 0.000023683 16 1 -0.000012054 -0.000002900 0.000017143 17 6 0.000030688 0.000014413 -0.000020623 18 1 -0.000000350 -0.000006384 -0.000006217 19 1 0.000000414 0.000006892 -0.000001873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123974 RMS 0.000028268 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 0.000100968 RMS 0.000028003 Search for a saddle point. Step number 5 out of a maximum of 97 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 --- -0.06917 0.00448 0.00787 0.00878 0.01106 Eigenvalues --- 0.01603 0.01690 0.01924 0.02264 0.02281 Eigenvalues --- 0.02533 0.02700 0.02771 0.03040 0.03184 Eigenvalues --- 0.03662 0.06266 0.07878 0.07912 0.08547 Eigenvalues --- 0.09573 0.10290 0.10806 0.10943 0.11158 Eigenvalues --- 0.11263 0.13805 0.14842 0.15021 0.16496 Eigenvalues --- 0.19359 0.22465 0.24671 0.26265 0.26372 Eigenvalues --- 0.26803 0.27151 0.27491 0.28012 0.28068 Eigenvalues --- 0.29695 0.40603 0.41567 0.43212 0.46051 Eigenvalues --- 0.49392 0.58662 0.63775 0.66452 0.70529 Eigenvalues --- 0.83621 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D30 D17 1 -0.64642 0.29953 -0.26156 -0.24632 0.23861 R13 R7 A21 D18 R15 1 0.19588 0.15510 -0.14822 -0.14534 -0.14253 RFO step: Lambda0=3.205475646D-07 Lambda=-2.83608247D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066825 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55877 0.00001 0.00000 -0.00003 -0.00003 2.55874 R2 2.73748 0.00000 0.00000 0.00005 0.00005 2.73752 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76005 -0.00001 0.00000 0.00005 0.00005 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75949 -0.00004 0.00000 0.00012 0.00012 2.75961 R7 2.59719 0.00001 0.00000 -0.00016 -0.00016 2.59703 R8 2.75831 -0.00002 0.00000 0.00003 0.00003 2.75834 R9 2.58611 0.00003 0.00000 -0.00011 -0.00011 2.58601 R10 2.55793 0.00001 0.00000 -0.00003 -0.00003 2.55790 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.74368 0.00006 0.00000 -0.00012 -0.00012 2.74356 R14 3.97216 -0.00007 0.00000 0.00152 0.00152 3.97368 R15 4.08146 -0.00001 0.00000 0.00004 0.00004 4.08150 R16 2.69458 -0.00001 0.00000 -0.00007 -0.00007 2.69451 R17 2.04710 0.00001 0.00000 0.00000 0.00000 2.04710 R18 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R19 2.04797 -0.00001 0.00000 -0.00003 -0.00003 2.04794 R20 2.04604 -0.00001 0.00000 -0.00002 -0.00002 2.04602 A1 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05361 0.00000 0.00000 -0.00002 -0.00002 2.05359 A4 2.12233 -0.00001 0.00000 0.00000 0.00000 2.12233 A5 2.11813 0.00000 0.00000 0.00001 0.00001 2.11814 A6 2.04273 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05206 0.00001 0.00000 -0.00002 -0.00002 2.05205 A8 2.10221 0.00003 0.00000 0.00002 0.00002 2.10223 A9 2.12207 -0.00004 0.00000 0.00003 0.00003 2.12209 A10 2.06088 0.00001 0.00000 -0.00001 -0.00001 2.06087 A11 2.11248 -0.00006 0.00000 -0.00004 -0.00004 2.11244 A12 2.10309 0.00005 0.00000 0.00007 0.00007 2.10317 A13 2.12377 -0.00001 0.00000 0.00001 0.00001 2.12377 A14 2.04142 0.00001 0.00000 -0.00001 -0.00001 2.04141 A15 2.11794 0.00000 0.00000 0.00001 0.00001 2.11795 A16 2.09825 0.00000 0.00000 0.00002 0.00002 2.09827 A17 2.05759 0.00000 0.00000 -0.00002 -0.00002 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11859 -0.00010 0.00000 -0.00030 -0.00030 2.11829 A20 1.98740 -0.00008 0.00000 -0.00051 -0.00051 1.98689 A21 2.27695 0.00001 0.00000 0.00022 0.00022 2.27717 A22 1.70433 -0.00010 0.00000 -0.00006 -0.00006 1.70427 A23 2.13289 0.00000 0.00000 0.00003 0.00002 2.13291 A24 2.16420 0.00000 0.00000 -0.00003 -0.00003 2.16418 A25 1.74698 0.00010 0.00000 0.00102 0.00102 1.74799 A26 1.97863 -0.00001 0.00000 -0.00004 -0.00004 1.97859 A27 2.14306 0.00000 0.00000 0.00012 0.00012 2.14318 A28 2.11775 0.00000 0.00000 0.00010 0.00010 2.11785 A29 1.96298 0.00000 0.00000 0.00003 0.00003 1.96302 D1 0.01468 0.00001 0.00000 0.00009 0.00009 0.01476 D2 -3.12848 0.00001 0.00000 0.00013 0.00013 -3.12835 D3 -3.13229 0.00000 0.00000 0.00004 0.00004 -3.13225 D4 0.00774 0.00000 0.00000 0.00008 0.00008 0.00782 D5 -0.00171 0.00000 0.00000 0.00021 0.00021 -0.00149 D6 3.13253 0.00000 0.00000 0.00019 0.00019 3.13272 D7 -3.13813 0.00000 0.00000 0.00026 0.00026 -3.13787 D8 -0.00390 0.00000 0.00000 0.00024 0.00024 -0.00366 D9 -0.00264 0.00000 0.00000 -0.00054 -0.00054 -0.00318 D10 -3.02075 0.00002 0.00000 -0.00080 -0.00080 -3.02155 D11 3.14045 0.00000 0.00000 -0.00059 -0.00059 3.13987 D12 0.12234 0.00001 0.00000 -0.00085 -0.00085 0.12149 D13 -0.02100 -0.00001 0.00000 0.00070 0.00070 -0.02030 D14 -3.03874 0.00000 0.00000 0.00048 0.00048 -3.03826 D15 2.99562 -0.00002 0.00000 0.00096 0.00096 2.99658 D16 -0.02211 -0.00002 0.00000 0.00074 0.00074 -0.02137 D17 -2.79780 -0.00001 0.00000 -0.00079 -0.00079 -2.79859 D18 -0.04715 -0.00001 0.00000 0.00001 0.00001 -0.04714 D19 0.47230 0.00000 0.00000 -0.00105 -0.00105 0.47125 D20 -3.06023 0.00001 0.00000 -0.00025 -0.00025 -3.06048 D21 0.03454 0.00001 0.00000 -0.00043 -0.00043 0.03411 D22 -3.11785 0.00001 0.00000 -0.00037 -0.00037 -3.11822 D23 3.05297 0.00000 0.00000 -0.00022 -0.00022 3.05275 D24 -0.09942 -0.00001 0.00000 -0.00016 -0.00016 -0.09958 D25 1.03571 -0.00007 0.00000 -0.00009 -0.00009 1.03562 D26 2.90452 -0.00001 0.00000 0.00112 0.00112 2.90564 D27 -0.37685 -0.00003 0.00000 0.00074 0.00074 -0.37611 D28 -1.97903 -0.00006 0.00000 -0.00031 -0.00031 -1.97935 D29 -0.11023 0.00000 0.00000 0.00090 0.00090 -0.10933 D30 2.89158 -0.00002 0.00000 0.00052 0.00052 2.89211 D31 -0.02339 0.00000 0.00000 -0.00003 -0.00003 -0.02342 D32 3.12586 0.00000 0.00000 -0.00001 -0.00001 3.12585 D33 3.12947 0.00000 0.00000 -0.00009 -0.00009 3.12938 D34 -0.00446 0.00000 0.00000 -0.00007 -0.00007 -0.00453 D35 1.78137 0.00000 0.00000 0.00067 0.00067 1.78205 D36 2.34460 -0.00001 0.00000 0.00039 0.00039 2.34499 D37 -0.69710 0.00000 0.00000 -0.00059 -0.00059 -0.69769 D38 -2.87454 0.00000 0.00000 -0.00089 -0.00089 -2.87543 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002092 0.001800 NO RMS Displacement 0.000668 0.001200 YES Predicted change in Energy= 1.847026D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546559 -1.102183 -0.278854 2 6 0 -1.475348 -1.385559 0.499343 3 6 0 -0.509091 -0.356887 0.875494 4 6 0 -0.735204 0.997275 0.377835 5 6 0 -1.892527 1.229371 -0.480839 6 6 0 -2.762987 0.238141 -0.784059 7 1 0 -3.271613 -1.869110 -0.551737 8 1 0 -1.297324 -2.393097 0.874048 9 1 0 -2.031429 2.242090 -0.860335 10 1 0 -3.634421 0.410764 -1.411873 11 8 0 1.806586 1.072752 -0.392753 12 16 0 2.060063 -0.351060 -0.265005 13 8 0 1.788636 -1.423780 -1.164290 14 6 0 0.185658 1.988066 0.585239 15 1 0 0.149166 2.930851 0.052959 16 1 0 0.934184 1.965744 1.369734 17 6 0 0.641876 -0.694447 1.546315 18 1 0 1.224807 0.024256 2.110329 19 1 0 0.838904 -1.715332 1.848352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354026 0.000000 3 C 2.457491 1.460585 0.000000 4 C 2.849556 2.498094 1.460323 0.000000 5 C 2.429960 2.823589 2.503946 1.459652 0.000000 6 C 1.448634 2.437526 2.861507 2.457272 1.353581 7 H 1.090113 2.136623 3.457649 3.938735 3.392270 8 H 2.134533 1.089601 2.183453 3.472294 3.913089 9 H 3.433314 3.913795 3.476391 2.182391 1.090372 10 H 2.180868 3.397222 3.948293 3.457240 2.138022 11 O 4.867565 4.196453 3.002446 2.657104 3.703475 12 S 4.667477 3.762120 2.810929 3.169349 4.262313 13 O 4.436365 3.663704 3.252465 3.822228 4.588821 14 C 4.214417 3.761338 2.462870 1.368456 2.455808 15 H 4.862345 4.633540 3.452403 2.150900 2.710808 16 H 4.923981 4.218371 2.778836 2.169943 3.457912 17 C 3.696431 2.460980 1.374290 2.474594 3.772747 18 H 4.604374 3.445822 2.162519 2.791047 4.228974 19 H 4.045036 2.698951 2.146839 3.463882 4.642965 6 7 8 9 10 6 C 0.000000 7 H 2.180179 0.000000 8 H 3.438153 2.491032 0.000000 9 H 2.134668 4.305259 5.003195 0.000000 10 H 1.087817 2.463593 4.306866 2.495503 0.000000 11 O 4.661620 5.870940 4.821946 4.039350 5.575069 12 S 4.886552 5.550987 4.091382 4.880487 5.858569 13 O 4.860435 5.116606 3.823290 5.303196 5.730305 14 C 3.692117 5.303135 4.634354 2.658889 4.590136 15 H 4.053631 5.925117 5.577719 2.462416 4.776201 16 H 4.614381 6.007236 4.921873 3.720811 5.570229 17 C 4.230065 4.593152 2.664180 4.643466 5.315927 18 H 4.932112 5.557807 3.705824 4.934238 6.013933 19 H 4.870243 4.762397 2.443789 5.589007 5.929586 11 12 13 14 15 11 O 0.000000 12 S 1.451831 0.000000 13 O 2.613095 1.425873 0.000000 14 C 2.102778 3.115738 4.155849 0.000000 15 H 2.529473 3.810981 4.809612 1.083281 0.000000 16 H 2.159834 3.050830 4.317435 1.084537 1.811514 17 C 2.870458 2.325951 3.032221 2.885771 3.951665 18 H 2.775470 2.545728 3.624616 2.694861 3.719956 19 H 3.705722 2.796202 3.172224 3.967032 5.028538 16 17 18 19 16 H 0.000000 17 C 2.682022 0.000000 18 H 2.098170 1.083723 0.000000 19 H 3.713284 1.082707 1.801033 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 -2.515572 -1.171105 -0.231309 2 6 0 -1.427779 -1.402057 0.541188 3 6 0 -0.489706 -0.335244 0.880655 4 6 0 -0.762855 0.998507 0.352412 5 6 0 -1.936002 1.173576 -0.498271 6 6 0 -2.778696 0.148927 -0.766866 7 1 0 -3.219529 -1.966422 -0.476791 8 1 0 -1.214717 -2.394001 0.938534 9 1 0 -2.110175 2.171772 -0.900986 10 1 0 -3.661776 0.279080 -1.388617 11 8 0 1.766918 1.132371 -0.449169 12 16 0 2.065565 -0.279388 -0.289299 13 8 0 1.817654 -1.382050 -1.158662 14 6 0 0.129192 2.021863 0.524655 15 1 0 0.057879 2.949491 -0.030249 16 1 0 0.886487 2.042053 1.300746 17 6 0 0.678311 -0.620584 1.546229 18 1 0 1.244856 0.129478 2.085569 19 1 0 0.909994 -1.627100 1.871043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575529 0.8107256 0.6888411 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 341.0613999908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Transition State Optimisation XylyleneSO2 Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000119 0.000025 -0.000141 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824736407E-02 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9998 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 -0.000000350 0.000001235 -0.000001587 2 6 0.000001221 0.000000133 0.000000650 3 6 -0.000000678 0.000000807 0.000001099 4 6 -0.000005289 -0.000007611 -0.000001854 5 6 0.000001684 0.000001675 0.000003119 6 6 -0.000001148 -0.000002215 0.000000707 7 1 -0.000000104 0.000000055 0.000000298 8 1 -0.000000968 0.000000439 0.000001197 9 1 -0.000000092 -0.000000099 -0.000000118 10 1 0.000000703 -0.000000178 -0.000000884 11 8 0.000001355 0.000010544 0.000004836 12 16 -0.000006583 -0.000008433 0.000004246 13 8 -0.000002624 0.000001123 0.000003141 14 6 0.000014475 -0.000003345 -0.000011406 15 1 -0.000005077 0.000002865 0.000004034 16 1 -0.000002754 -0.000000975 0.000002828 17 6 0.000007266 0.000003385 -0.000010192 18 1 -0.000000710 -0.000001565 -0.000000578 19 1 -0.000000328 0.000002159 0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014475 RMS 0.000004198 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 0.000024552 RMS 0.000006228 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05887 0.00319 0.00684 0.00866 0.01092 Eigenvalues --- 0.01407 0.01697 0.01871 0.02145 0.02282 Eigenvalues --- 0.02371 0.02713 0.02830 0.03036 0.03177 Eigenvalues --- 0.03610 0.06142 0.07817 0.07931 0.08539 Eigenvalues --- 0.09566 0.10289 0.10806 0.10943 0.11157 Eigenvalues --- 0.11263 0.13803 0.14842 0.15024 0.16496 Eigenvalues --- 0.19352 0.22729 0.24772 0.26265 0.26372 Eigenvalues --- 0.26805 0.27148 0.27493 0.28027 0.28069 Eigenvalues --- 0.29668 0.40608 0.41598 0.43240 0.46045 Eigenvalues --- 0.49459 0.58932 0.63775 0.66447 0.70542 Eigenvalues --- 0.84200 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D30 D17 1 -0.64881 0.28512 -0.26677 -0.25817 0.23550 R13 A21 R7 D18 R15 1 0.19286 -0.15125 0.15110 -0.15066 -0.14654 RFO step: Lambda0=1.304233668D-08 Lambda=-3.73803396D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045573 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R2 2.73752 0.00000 0.00000 0.00002 0.00002 2.73754 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05904 R6 2.75961 -0.00001 0.00000 0.00004 0.00004 2.75966 R7 2.59703 0.00000 0.00000 -0.00004 -0.00004 2.59699 R8 2.75834 0.00000 0.00000 0.00002 0.00002 2.75836 R9 2.58601 0.00000 0.00000 -0.00006 -0.00006 2.58594 R10 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.74356 0.00001 0.00000 -0.00001 -0.00001 2.74355 R14 3.97368 -0.00001 0.00000 0.00099 0.00099 3.97467 R15 4.08150 0.00000 0.00000 0.00005 0.00005 4.08155 R16 2.69451 0.00000 0.00000 0.00001 0.00001 2.69452 R17 2.04710 0.00000 0.00000 -0.00001 -0.00001 2.04709 R18 2.04948 0.00000 0.00000 0.00001 0.00001 2.04949 R19 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R20 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 A1 2.10862 0.00000 0.00000 0.00001 0.00001 2.10863 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12233 0.00000 0.00000 -0.00001 -0.00001 2.12232 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00001 0.00001 2.05206 A8 2.10223 0.00001 0.00000 0.00004 0.00004 2.10227 A9 2.12209 -0.00001 0.00000 -0.00004 -0.00004 2.12205 A10 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06086 A11 2.11244 -0.00001 0.00000 0.00000 0.00000 2.11243 A12 2.10317 0.00001 0.00000 0.00003 0.00003 2.10320 A13 2.12377 0.00000 0.00000 -0.00001 -0.00001 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00001 0.00001 2.11796 A16 2.09827 0.00000 0.00000 0.00001 0.00001 2.09828 A17 2.05757 0.00000 0.00000 -0.00001 -0.00001 2.05756 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11829 -0.00002 0.00000 -0.00028 -0.00028 2.11801 A20 1.98689 -0.00002 0.00000 0.00015 0.00015 1.98704 A21 2.27717 0.00000 0.00000 -0.00008 -0.00008 2.27709 A22 1.70427 -0.00002 0.00000 -0.00001 -0.00001 1.70426 A23 2.13291 0.00000 0.00000 0.00003 0.00003 2.13294 A24 2.16418 0.00000 0.00000 -0.00005 -0.00005 2.16412 A25 1.74799 0.00002 0.00000 0.00059 0.00059 1.74858 A26 1.97859 0.00000 0.00000 0.00000 0.00000 1.97859 A27 2.14318 0.00000 0.00000 0.00003 0.00003 2.14321 A28 2.11785 0.00000 0.00000 0.00002 0.00002 2.11787 A29 1.96302 0.00000 0.00000 -0.00005 -0.00005 1.96297 D1 0.01476 0.00000 0.00000 -0.00014 -0.00014 0.01462 D2 -3.12835 0.00000 0.00000 -0.00017 -0.00017 -3.12852 D3 -3.13225 0.00000 0.00000 -0.00007 -0.00007 -3.13232 D4 0.00782 0.00000 0.00000 -0.00011 -0.00011 0.00772 D5 -0.00149 0.00000 0.00000 -0.00013 -0.00013 -0.00162 D6 3.13272 0.00000 0.00000 -0.00013 -0.00013 3.13260 D7 -3.13787 0.00000 0.00000 -0.00019 -0.00019 -3.13806 D8 -0.00366 0.00000 0.00000 -0.00019 -0.00019 -0.00385 D9 -0.00318 0.00000 0.00000 0.00031 0.00031 -0.00288 D10 -3.02155 0.00001 0.00000 0.00023 0.00023 -3.02133 D11 3.13987 0.00000 0.00000 0.00034 0.00034 3.14021 D12 0.12149 0.00000 0.00000 0.00026 0.00026 0.12176 D13 -0.02030 0.00000 0.00000 -0.00022 -0.00022 -0.02052 D14 -3.03826 0.00000 0.00000 -0.00041 -0.00041 -3.03866 D15 2.99658 -0.00001 0.00000 -0.00014 -0.00014 2.99644 D16 -0.02137 0.00000 0.00000 -0.00032 -0.00032 -0.02169 D17 -2.79859 0.00000 0.00000 -0.00012 -0.00012 -2.79871 D18 -0.04714 0.00000 0.00000 -0.00012 -0.00012 -0.04725 D19 0.47125 0.00000 0.00000 -0.00020 -0.00020 0.47105 D20 -3.06048 0.00000 0.00000 -0.00020 -0.00020 -3.06068 D21 0.03411 0.00000 0.00000 -0.00003 -0.00003 0.03408 D22 -3.11822 0.00000 0.00000 0.00004 0.00004 -3.11818 D23 3.05275 0.00000 0.00000 0.00015 0.00015 3.05290 D24 -0.09958 0.00000 0.00000 0.00022 0.00022 -0.09936 D25 1.03562 -0.00001 0.00000 -0.00002 -0.00002 1.03560 D26 2.90564 0.00000 0.00000 0.00070 0.00070 2.90634 D27 -0.37611 0.00000 0.00000 0.00049 0.00049 -0.37562 D28 -1.97935 -0.00001 0.00000 -0.00021 -0.00021 -1.97956 D29 -0.10933 0.00000 0.00000 0.00051 0.00051 -0.10882 D30 2.89211 0.00000 0.00000 0.00030 0.00030 2.89241 D31 -0.02342 0.00000 0.00000 0.00021 0.00021 -0.02321 D32 3.12585 0.00000 0.00000 0.00021 0.00021 3.12606 D33 3.12938 0.00000 0.00000 0.00014 0.00014 3.12952 D34 -0.00453 0.00000 0.00000 0.00014 0.00014 -0.00440 D35 1.78205 0.00000 0.00000 -0.00131 -0.00131 1.78074 D36 2.34499 -0.00001 0.00000 -0.00127 -0.00127 2.34372 D37 -0.69769 0.00000 0.00000 0.00087 0.00087 -0.69682 D38 -2.87543 0.00000 0.00000 0.00067 0.00067 -2.87476 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002815 0.001800 NO RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-1.216852D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546442 -1.102250 -0.278856 2 6 0 -1.475335 -1.385558 0.499502 3 6 0 -0.508995 -0.356895 0.875473 4 6 0 -0.735126 0.997272 0.377768 5 6 0 -1.892403 1.229300 -0.481000 6 6 0 -2.762771 0.238015 -0.784284 7 1 0 -3.271528 -1.869175 -0.551663 8 1 0 -1.297475 -2.393013 0.874505 9 1 0 -2.031304 2.241996 -0.860557 10 1 0 -3.634065 0.410539 -1.412321 11 8 0 1.807233 1.072722 -0.392400 12 16 0 2.059858 -0.351286 -0.265196 13 8 0 1.787146 -1.423515 -1.164685 14 6 0 0.185565 1.988126 0.585411 15 1 0 0.148768 2.931167 0.053619 16 1 0 0.934164 1.965614 1.369842 17 6 0 0.642005 -0.694381 1.546232 18 1 0 1.225073 0.024381 2.110032 19 1 0 0.839009 -1.715204 1.848480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354022 0.000000 3 C 2.457483 1.460587 0.000000 4 C 2.849564 2.498121 1.460347 0.000000 5 C 2.429970 2.823617 2.503967 1.459660 0.000000 6 C 1.448643 2.437537 2.861506 2.457271 1.353576 7 H 1.090113 2.136619 3.457643 3.938743 3.392275 8 H 2.134532 1.089600 2.183456 3.472322 3.913117 9 H 3.433326 3.913823 3.476415 2.182399 1.090372 10 H 2.180871 3.397226 3.948293 3.457242 2.138017 11 O 4.868047 4.196889 3.002702 2.657526 3.704008 12 S 4.667133 3.761923 2.810722 3.169219 4.262063 13 O 4.434850 3.662614 3.251490 3.821156 4.587367 14 C 4.214410 3.761345 2.462859 1.368423 2.455810 15 H 4.862423 4.633642 3.452455 2.150882 2.710821 16 H 4.923882 4.218238 2.778697 2.169891 3.457927 17 C 3.696417 2.460995 1.374269 2.474568 3.772723 18 H 4.604390 3.445858 2.162522 2.790992 4.228940 19 H 4.045065 2.699000 2.146826 3.463874 4.642972 6 7 8 9 10 6 C 0.000000 7 H 2.180182 0.000000 8 H 3.438165 2.491033 0.000000 9 H 2.134667 4.305264 5.003224 0.000000 10 H 1.087818 2.463587 4.306870 2.495500 0.000000 11 O 4.662108 5.871451 4.822404 4.039894 5.575523 12 S 4.886151 5.550651 4.091363 4.880284 5.858074 13 O 4.858717 5.115134 3.822710 5.301795 5.728404 14 C 3.692106 5.303132 4.634368 2.658907 4.590130 15 H 4.053667 5.925207 5.577846 2.462396 4.776230 16 H 4.614346 6.007132 4.921707 3.720896 5.570225 17 C 4.230031 4.593152 2.664235 4.643439 5.315887 18 H 4.932099 5.557841 3.705883 4.934188 6.013926 19 H 4.870250 4.762448 2.443894 5.589008 5.929587 11 12 13 14 15 11 O 0.000000 12 S 1.451825 0.000000 13 O 2.613049 1.425878 0.000000 14 C 2.103304 3.115984 4.155382 0.000000 15 H 2.530466 3.811614 4.809554 1.083274 0.000000 16 H 2.159862 3.050994 4.317129 1.084545 1.811514 17 C 2.870314 2.325788 3.031840 2.885716 3.951680 18 H 2.774905 2.545526 3.624376 2.694687 3.719768 19 H 3.705607 2.796135 3.172256 3.966987 5.028590 16 17 18 19 16 H 0.000000 17 C 2.681799 0.000000 18 H 2.097831 1.083725 0.000000 19 H 3.713027 1.082702 1.801003 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 -2.515563 -1.170826 -0.230961 2 6 0 -1.427866 -1.401744 0.541675 3 6 0 -0.489548 -0.335021 0.880755 4 6 0 -0.762559 0.998694 0.352283 5 6 0 -1.935679 1.173728 -0.498460 6 6 0 -2.778434 0.149101 -0.766924 7 1 0 -3.219673 -1.966080 -0.476213 8 1 0 -1.215083 -2.393572 0.939455 9 1 0 -2.109734 2.171863 -0.901375 10 1 0 -3.661388 0.279183 -1.388871 11 8 0 1.767765 1.132090 -0.449033 12 16 0 2.065375 -0.279920 -0.289498 13 8 0 1.815967 -1.382231 -1.158885 14 6 0 0.129467 2.022017 0.524567 15 1 0 0.057946 2.949831 -0.029986 16 1 0 0.886882 2.042029 1.300556 17 6 0 0.678494 -0.620349 1.546248 18 1 0 1.245302 0.129774 2.085230 19 1 0 0.910031 -1.626781 1.871409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574513 0.8108420 0.6889454 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 341.0660942617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Transition State Optimisation XylyleneSO2 Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 -0.000046 0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540823459954E-02 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9998 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 -0.000000588 -0.000000825 0.000001291 2 6 -0.000001062 0.000001070 0.000001506 3 6 -0.000006320 0.000002179 0.000000276 4 6 0.000001952 0.000003623 0.000002092 5 6 -0.000000667 -0.000001590 -0.000004256 6 6 0.000001183 0.000001147 -0.000000870 7 1 0.000000126 -0.000000056 -0.000000445 8 1 0.000002125 -0.000000932 -0.000002853 9 1 0.000000841 -0.000000056 -0.000000595 10 1 -0.000001446 0.000000364 0.000001789 11 8 -0.000001540 -0.000009159 -0.000005449 12 16 0.000005467 0.000008229 -0.000006299 13 8 0.000007410 -0.000002421 -0.000007954 14 6 -0.000015683 0.000008574 0.000021583 15 1 0.000009594 -0.000005270 -0.000010032 16 1 0.000002941 0.000001254 -0.000005636 17 6 -0.000003721 -0.000005398 0.000012695 18 1 -0.000001246 0.000002799 0.000004825 19 1 0.000000633 -0.000003531 -0.000001668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021583 RMS 0.000005613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042350 RMS 0.000010441 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07995 0.00549 0.00702 0.00879 0.01098 Eigenvalues --- 0.01672 0.01700 0.01958 0.02282 0.02288 Eigenvalues --- 0.02554 0.02714 0.02914 0.03038 0.03222 Eigenvalues --- 0.03587 0.06173 0.07812 0.07951 0.08541 Eigenvalues --- 0.09561 0.10290 0.10807 0.10943 0.11157 Eigenvalues --- 0.11263 0.13816 0.14842 0.15029 0.16497 Eigenvalues --- 0.19349 0.23068 0.25005 0.26265 0.26373 Eigenvalues --- 0.26813 0.27150 0.27495 0.28050 0.28079 Eigenvalues --- 0.29675 0.40616 0.41625 0.43275 0.46038 Eigenvalues --- 0.49516 0.59215 0.63775 0.66442 0.70555 Eigenvalues --- 0.84791 Eigenvectors required to have negative eigenvalues: R14 D27 D30 D19 D17 1 -0.68087 -0.29064 -0.27096 0.26386 0.21706 R13 R7 A20 A21 R9 1 0.19321 0.14859 -0.14086 -0.12885 0.12759 RFO step: Lambda0=1.891836985D-08 Lambda=-5.28090410D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028269 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75966 0.00001 0.00000 -0.00003 -0.00003 2.75963 R7 2.59699 0.00001 0.00000 0.00002 0.00002 2.59701 R8 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R9 2.58594 0.00000 0.00000 0.00004 0.00004 2.58598 R10 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.74355 0.00000 0.00000 0.00000 0.00000 2.74355 R14 3.97467 0.00002 0.00000 -0.00058 -0.00058 3.97409 R15 4.08155 0.00000 0.00000 -0.00004 -0.00004 4.08151 R16 2.69452 0.00001 0.00000 -0.00001 -0.00001 2.69451 R17 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R18 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R19 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R20 2.04601 0.00000 0.00000 0.00000 0.00000 2.04602 A1 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12232 0.00000 0.00000 0.00001 0.00001 2.12233 A5 2.11815 0.00000 0.00000 -0.00001 -0.00001 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05206 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10227 -0.00001 0.00000 -0.00003 -0.00003 2.10224 A9 2.12205 0.00001 0.00000 0.00003 0.00003 2.12208 A10 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11243 0.00002 0.00000 0.00001 0.00001 2.11244 A12 2.10320 -0.00002 0.00000 -0.00003 -0.00003 2.10317 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09828 0.00000 0.00000 -0.00001 -0.00001 2.09827 A17 2.05756 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11801 0.00004 0.00000 0.00017 0.00017 2.11818 A20 1.98704 0.00003 0.00000 -0.00006 -0.00006 1.98698 A21 2.27709 0.00000 0.00000 0.00005 0.00005 2.27714 A22 1.70426 0.00004 0.00000 0.00002 0.00002 1.70428 A23 2.13294 0.00000 0.00000 -0.00002 -0.00002 2.13292 A24 2.16412 0.00000 0.00000 0.00003 0.00003 2.16416 A25 1.74858 -0.00004 0.00000 -0.00040 -0.00040 1.74818 A26 1.97859 0.00001 0.00000 0.00001 0.00001 1.97860 A27 2.14321 0.00000 0.00000 -0.00002 -0.00002 2.14319 A28 2.11787 0.00000 0.00000 -0.00001 -0.00001 2.11786 A29 1.96297 0.00000 0.00000 0.00003 0.00003 1.96300 D1 0.01462 0.00000 0.00000 0.00010 0.00010 0.01472 D2 -3.12852 0.00000 0.00000 0.00012 0.00012 -3.12840 D3 -3.13232 0.00000 0.00000 0.00005 0.00005 -3.13227 D4 0.00772 0.00000 0.00000 0.00008 0.00008 0.00780 D5 -0.00162 0.00000 0.00000 0.00007 0.00007 -0.00155 D6 3.13260 0.00000 0.00000 0.00007 0.00007 3.13267 D7 -3.13806 0.00000 0.00000 0.00012 0.00012 -3.13795 D8 -0.00385 0.00000 0.00000 0.00011 0.00011 -0.00373 D9 -0.00288 0.00000 0.00000 -0.00018 -0.00018 -0.00306 D10 -3.02133 -0.00001 0.00000 -0.00012 -0.00012 -3.02145 D11 3.14021 0.00000 0.00000 -0.00021 -0.00021 3.14000 D12 0.12176 -0.00001 0.00000 -0.00015 -0.00015 0.12161 D13 -0.02052 0.00001 0.00000 0.00011 0.00011 -0.02042 D14 -3.03866 0.00000 0.00000 0.00022 0.00022 -3.03844 D15 2.99644 0.00001 0.00000 0.00004 0.00004 2.99648 D16 -0.02169 0.00001 0.00000 0.00016 0.00016 -0.02154 D17 -2.79871 0.00001 0.00000 0.00010 0.00010 -2.79861 D18 -0.04725 0.00000 0.00000 0.00009 0.00009 -0.04716 D19 0.47105 0.00000 0.00000 0.00016 0.00016 0.47121 D20 -3.06068 0.00000 0.00000 0.00016 0.00016 -3.06052 D21 0.03408 0.00000 0.00000 0.00005 0.00005 0.03413 D22 -3.11818 0.00000 0.00000 0.00001 0.00001 -3.11817 D23 3.05290 0.00000 0.00000 -0.00006 -0.00006 3.05284 D24 -0.09936 0.00000 0.00000 -0.00010 -0.00010 -0.09947 D25 1.03560 0.00003 0.00000 0.00001 0.00001 1.03561 D26 2.90634 0.00001 0.00000 -0.00047 -0.00047 2.90587 D27 -0.37562 0.00001 0.00000 -0.00029 -0.00029 -0.37592 D28 -1.97956 0.00002 0.00000 0.00013 0.00013 -1.97943 D29 -0.10882 0.00000 0.00000 -0.00036 -0.00036 -0.10917 D30 2.89241 0.00000 0.00000 -0.00018 -0.00018 2.89223 D31 -0.02321 0.00000 0.00000 -0.00014 -0.00014 -0.02336 D32 3.12606 0.00000 0.00000 -0.00014 -0.00014 3.12592 D33 3.12952 0.00000 0.00000 -0.00010 -0.00010 3.12942 D34 -0.00440 0.00000 0.00000 -0.00010 -0.00010 -0.00449 D35 1.78074 0.00001 0.00000 0.00082 0.00082 1.78155 D36 2.34372 0.00001 0.00000 0.00080 0.00080 2.34452 D37 -0.69682 0.00000 0.00000 -0.00046 -0.00046 -0.69728 D38 -2.87476 0.00000 0.00000 -0.00033 -0.00033 -2.87509 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001857 0.001800 NO RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-1.694533D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546538 -1.102207 -0.278828 2 6 0 -1.475368 -1.385557 0.499432 3 6 0 -0.509067 -0.356893 0.875500 4 6 0 -0.735179 0.997268 0.377813 5 6 0 -1.892468 1.229333 -0.480921 6 6 0 -2.762907 0.238087 -0.784147 7 1 0 -3.271616 -1.869127 -0.551666 8 1 0 -1.297413 -2.393061 0.874258 9 1 0 -2.031346 2.242034 -0.860474 10 1 0 -3.634283 0.410672 -1.412053 11 8 0 1.806878 1.072763 -0.392569 12 16 0 2.060002 -0.351132 -0.265092 13 8 0 1.788129 -1.423617 -1.164523 14 6 0 0.185609 1.988090 0.585318 15 1 0 0.149022 2.930956 0.053191 16 1 0 0.934153 1.965703 1.369795 17 6 0 0.641920 -0.694435 1.546277 18 1 0 1.224903 0.024283 2.110220 19 1 0 0.838946 -1.715302 1.848371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457489 1.460586 0.000000 4 C 2.849560 2.498104 1.460333 0.000000 5 C 2.429964 2.823599 2.503954 1.459656 0.000000 6 C 1.448638 2.437530 2.861507 2.457272 1.353579 7 H 1.090113 2.136622 3.457648 3.938739 3.392272 8 H 2.134532 1.089600 2.183454 3.472305 3.913098 9 H 3.433319 3.913804 3.476400 2.182394 1.090372 10 H 2.180869 3.397223 3.948294 3.457241 2.138020 11 O 4.867819 4.196682 3.002585 2.657299 3.703712 12 S 4.667387 3.762096 2.810889 3.169313 4.262214 13 O 4.435887 3.663414 3.252184 3.821854 4.588273 14 C 4.214417 3.761345 2.462870 1.368444 2.455806 15 H 4.862374 4.633579 3.452423 2.150893 2.710808 16 H 4.923945 4.218324 2.778788 2.169922 3.457915 17 C 3.696424 2.460984 1.374281 2.474585 3.772736 18 H 4.604378 3.445831 2.162518 2.791032 4.228967 19 H 4.045042 2.698966 2.146833 3.463877 4.642962 6 7 8 9 10 6 C 0.000000 7 H 2.180180 0.000000 8 H 3.438157 2.491032 0.000000 9 H 2.134668 4.305261 5.003205 0.000000 10 H 1.087818 2.463590 4.306867 2.495502 0.000000 11 O 4.661861 5.871212 4.822180 4.039565 5.575297 12 S 4.886414 5.550908 4.091434 4.880380 5.858390 13 O 4.859823 5.116160 3.823222 5.302625 5.729610 14 C 3.692112 5.303137 4.634364 2.658889 4.590132 15 H 4.053641 5.925151 5.577767 2.462398 4.776208 16 H 4.614366 6.007198 4.921816 3.720839 5.570225 17 C 4.230049 4.593150 2.664198 4.643452 5.315909 18 H 4.932109 5.557816 3.705838 4.934227 6.013933 19 H 4.870239 4.762411 2.443826 5.589000 5.929579 11 12 13 14 15 11 O 0.000000 12 S 1.451826 0.000000 13 O 2.613078 1.425873 0.000000 14 C 2.102997 3.115847 4.155690 0.000000 15 H 2.529835 3.811200 4.809553 1.083279 0.000000 16 H 2.159842 3.050920 4.317352 1.084538 1.811516 17 C 2.870408 2.325913 3.032151 2.885759 3.951672 18 H 2.775241 2.545670 3.624580 2.694809 3.719898 19 H 3.705673 2.796187 3.172311 3.967022 5.028556 16 17 18 19 16 H 0.000000 17 C 2.681954 0.000000 18 H 2.098065 1.083724 0.000000 19 H 3.713206 1.082705 1.801023 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 -2.515611 -1.170972 -0.231178 2 6 0 -1.427868 -1.401926 0.541386 3 6 0 -0.489680 -0.335165 0.880704 4 6 0 -0.762744 0.998575 0.352361 5 6 0 -1.935853 1.173641 -0.498382 6 6 0 -2.778594 0.149018 -0.766920 7 1 0 -3.219646 -1.966249 -0.476566 8 1 0 -1.214937 -2.393826 0.938906 9 1 0 -2.109940 2.171807 -0.901208 10 1 0 -3.661613 0.279155 -1.388764 11 8 0 1.767299 1.132259 -0.449044 12 16 0 2.065502 -0.279611 -0.289363 13 8 0 1.817058 -1.382086 -1.158810 14 6 0 0.129297 2.021913 0.524641 15 1 0 0.057945 2.949596 -0.030162 16 1 0 0.886619 2.042031 1.300709 17 6 0 0.678343 -0.620527 1.546240 18 1 0 1.244992 0.129544 2.085461 19 1 0 0.909960 -1.627019 1.871163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575093 0.8107525 0.6888736 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 341.0622345974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Transition State Optimisation XylyleneSO2 Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 0.000034 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825150921E-02 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9998 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 -0.000000085 0.000000176 -0.000000104 2 6 0.000000121 -0.000000004 0.000000056 3 6 0.000000168 0.000000111 -0.000000007 4 6 -0.000000873 -0.000000618 -0.000000220 5 6 0.000000185 0.000000022 0.000000290 6 6 -0.000000102 -0.000000214 0.000000021 7 1 0.000000015 0.000000001 0.000000003 8 1 -0.000000044 0.000000030 0.000000057 9 1 -0.000000019 -0.000000010 0.000000000 10 1 0.000000015 0.000000008 0.000000000 11 8 -0.000000268 0.000001244 0.000000089 12 16 -0.000000850 -0.000000785 0.000000562 13 8 0.000000030 0.000000183 0.000000263 14 6 0.000001818 -0.000000539 -0.000000939 15 1 -0.000000201 0.000000197 0.000000154 16 1 -0.000000277 0.000000025 0.000000464 17 6 0.000000549 0.000000181 -0.000000785 18 1 -0.000000110 -0.000000117 0.000000016 19 1 -0.000000070 0.000000110 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001818 RMS 0.000000434 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 0.000002083 RMS 0.000000482 Search for a saddle point. Step number 8 out of a maximum of 97 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06543 0.00515 0.00693 0.00879 0.01097 Eigenvalues --- 0.01671 0.01703 0.01963 0.02282 0.02302 Eigenvalues --- 0.02646 0.02730 0.02895 0.03046 0.03184 Eigenvalues --- 0.03580 0.06113 0.07788 0.07947 0.08538 Eigenvalues --- 0.09556 0.10289 0.10807 0.10943 0.11157 Eigenvalues --- 0.11263 0.13810 0.14842 0.15029 0.16497 Eigenvalues --- 0.19345 0.23080 0.24995 0.26265 0.26373 Eigenvalues --- 0.26812 0.27147 0.27494 0.28052 0.28082 Eigenvalues --- 0.29650 0.40618 0.41640 0.43276 0.46033 Eigenvalues --- 0.49557 0.59356 0.63775 0.66445 0.70561 Eigenvalues --- 0.85131 Eigenvectors required to have negative eigenvalues: R14 D27 D19 D30 D17 1 -0.65959 -0.29681 0.29094 -0.27537 0.24396 R13 R7 A21 D18 A20 1 0.19004 0.14929 -0.13625 -0.13609 -0.13588 RFO step: Lambda0=9.439165422D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.59701 0.00000 0.00000 0.00000 0.00000 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58598 0.00000 0.00000 0.00000 0.00000 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.74355 0.00000 0.00000 0.00000 0.00000 2.74355 R14 3.97409 0.00000 0.00000 0.00003 0.00003 3.97412 R15 4.08151 0.00000 0.00000 0.00001 0.00001 4.08152 R16 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R19 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R20 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10317 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11818 0.00000 0.00000 -0.00001 -0.00001 2.11817 A20 1.98698 0.00000 0.00000 0.00000 0.00000 1.98698 A21 2.27714 0.00000 0.00000 0.00000 0.00000 2.27715 A22 1.70428 0.00000 0.00000 0.00000 0.00000 1.70428 A23 2.13292 0.00000 0.00000 0.00000 0.00000 2.13292 A24 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A25 1.74818 0.00000 0.00000 0.00001 0.00001 1.74819 A26 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A27 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A28 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A29 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D5 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D6 3.13267 0.00000 0.00000 0.00000 0.00000 3.13266 D7 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D8 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D9 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D10 -3.02145 0.00000 0.00000 0.00000 0.00000 -3.02145 D11 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D12 0.12161 0.00000 0.00000 0.00000 0.00000 0.12161 D13 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02042 D14 -3.03844 0.00000 0.00000 -0.00001 -0.00001 -3.03844 D15 2.99648 0.00000 0.00000 0.00000 0.00000 2.99649 D16 -0.02154 0.00000 0.00000 0.00000 0.00000 -0.02154 D17 -2.79861 0.00000 0.00000 -0.00001 -0.00001 -2.79862 D18 -0.04716 0.00000 0.00000 0.00000 0.00000 -0.04716 D19 0.47121 0.00000 0.00000 -0.00001 -0.00001 0.47120 D20 -3.06052 0.00000 0.00000 0.00000 0.00000 -3.06052 D21 0.03413 0.00000 0.00000 0.00000 0.00000 0.03413 D22 -3.11817 0.00000 0.00000 0.00000 0.00000 -3.11817 D23 3.05284 0.00000 0.00000 0.00000 0.00000 3.05284 D24 -0.09947 0.00000 0.00000 0.00000 0.00000 -0.09946 D25 1.03561 0.00000 0.00000 0.00000 0.00000 1.03562 D26 2.90587 0.00000 0.00000 0.00001 0.00001 2.90588 D27 -0.37592 0.00000 0.00000 0.00001 0.00001 -0.37590 D28 -1.97943 0.00000 0.00000 0.00000 0.00000 -1.97943 D29 -0.10917 0.00000 0.00000 0.00001 0.00001 -0.10916 D30 2.89223 0.00000 0.00000 0.00001 0.00001 2.89224 D31 -0.02336 0.00000 0.00000 0.00000 0.00000 -0.02336 D32 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D33 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D34 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D35 1.78155 0.00000 0.00000 -0.00001 -0.00001 1.78155 D36 2.34452 0.00000 0.00000 -0.00001 -0.00001 2.34451 D37 -0.69728 0.00000 0.00000 0.00001 0.00001 -0.69728 D38 -2.87509 0.00000 0.00000 0.00000 0.00000 -2.87509 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy= 1.754627D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4518 -DE/DX = 0.0 ! ! R14 R(11,14) 2.103 -DE/DX = 0.0 ! ! R15 R(11,16) 2.1598 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4259 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0845 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0388 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5738 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4497 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.586 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0789 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.034 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.503 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.683 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9641 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.89 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8865 -DE/DX = 0.0 ! ! A19 A(12,11,14) 121.3629 -DE/DX = 0.0 ! ! A20 A(12,11,16) 113.8458 -DE/DX = 0.0 ! ! A21 A(11,12,13) 130.4707 -DE/DX = 0.0 ! ! A22 A(4,14,11) 97.648 -DE/DX = 0.0 ! ! A23 A(4,14,15) 122.2075 -DE/DX = 0.0 ! ! A24 A(4,14,16) 123.9971 -DE/DX = 0.0 ! ! A25 A(11,14,15) 100.1633 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3652 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.7955 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.3444 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.4718 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8434 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.244 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4658 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4467 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0887 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.4885 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7911 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2139 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1753 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.1161 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9086 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 6.9678 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1697 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -174.0897 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 171.6859 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -1.2341 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -160.3487 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -2.702 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 26.9985 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -175.3548 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9556 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.6582 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 174.9148 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -5.699 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) 59.3362 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) 166.4939 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) -21.5384 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) -113.4129 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -6.2552 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 165.7126 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3382 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.1019 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.3024 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.2575 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) 102.0753 -DE/DX = 0.0 ! ! D36 D(16,11,12,13) 134.3312 -DE/DX = 0.0 ! ! D37 D(12,11,14,4) -39.9515 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) -164.7307 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546538 -1.102207 -0.278828 2 6 0 -1.475368 -1.385557 0.499432 3 6 0 -0.509067 -0.356893 0.875500 4 6 0 -0.735179 0.997268 0.377813 5 6 0 -1.892468 1.229333 -0.480921 6 6 0 -2.762907 0.238087 -0.784147 7 1 0 -3.271616 -1.869127 -0.551666 8 1 0 -1.297413 -2.393061 0.874258 9 1 0 -2.031346 2.242034 -0.860474 10 1 0 -3.634283 0.410672 -1.412053 11 8 0 1.806878 1.072763 -0.392569 12 16 0 2.060002 -0.351132 -0.265092 13 8 0 1.788129 -1.423617 -1.164523 14 6 0 0.185609 1.988090 0.585318 15 1 0 0.149022 2.930956 0.053191 16 1 0 0.934153 1.965703 1.369795 17 6 0 0.641920 -0.694435 1.546277 18 1 0 1.224903 0.024283 2.110220 19 1 0 0.838946 -1.715302 1.848371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457489 1.460586 0.000000 4 C 2.849560 2.498104 1.460333 0.000000 5 C 2.429964 2.823599 2.503954 1.459656 0.000000 6 C 1.448638 2.437530 2.861507 2.457272 1.353579 7 H 1.090113 2.136622 3.457648 3.938739 3.392272 8 H 2.134532 1.089600 2.183454 3.472305 3.913098 9 H 3.433319 3.913804 3.476400 2.182394 1.090372 10 H 2.180869 3.397223 3.948294 3.457241 2.138020 11 O 4.867819 4.196682 3.002585 2.657299 3.703712 12 S 4.667387 3.762096 2.810889 3.169313 4.262214 13 O 4.435887 3.663414 3.252184 3.821854 4.588273 14 C 4.214417 3.761345 2.462870 1.368444 2.455806 15 H 4.862374 4.633579 3.452423 2.150893 2.710808 16 H 4.923945 4.218324 2.778788 2.169922 3.457915 17 C 3.696424 2.460984 1.374281 2.474585 3.772736 18 H 4.604378 3.445831 2.162518 2.791032 4.228967 19 H 4.045042 2.698966 2.146833 3.463877 4.642962 6 7 8 9 10 6 C 0.000000 7 H 2.180180 0.000000 8 H 3.438157 2.491032 0.000000 9 H 2.134668 4.305261 5.003205 0.000000 10 H 1.087818 2.463590 4.306867 2.495502 0.000000 11 O 4.661861 5.871212 4.822180 4.039565 5.575297 12 S 4.886414 5.550908 4.091434 4.880380 5.858390 13 O 4.859823 5.116160 3.823222 5.302625 5.729610 14 C 3.692112 5.303137 4.634364 2.658889 4.590132 15 H 4.053641 5.925151 5.577767 2.462398 4.776208 16 H 4.614366 6.007198 4.921816 3.720839 5.570225 17 C 4.230049 4.593150 2.664198 4.643452 5.315909 18 H 4.932109 5.557816 3.705838 4.934227 6.013933 19 H 4.870239 4.762411 2.443826 5.589000 5.929579 11 12 13 14 15 11 O 0.000000 12 S 1.451826 0.000000 13 O 2.613078 1.425873 0.000000 14 C 2.102997 3.115847 4.155690 0.000000 15 H 2.529835 3.811200 4.809553 1.083279 0.000000 16 H 2.159842 3.050920 4.317352 1.084538 1.811516 17 C 2.870408 2.325913 3.032151 2.885759 3.951672 18 H 2.775241 2.545670 3.624580 2.694809 3.719898 19 H 3.705673 2.796187 3.172311 3.967022 5.028556 16 17 18 19 16 H 0.000000 17 C 2.681954 0.000000 18 H 2.098065 1.083724 0.000000 19 H 3.713206 1.082705 1.801023 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 -2.515611 -1.170972 -0.231178 2 6 0 -1.427868 -1.401926 0.541386 3 6 0 -0.489680 -0.335165 0.880704 4 6 0 -0.762744 0.998575 0.352361 5 6 0 -1.935853 1.173641 -0.498382 6 6 0 -2.778594 0.149018 -0.766920 7 1 0 -3.219646 -1.966249 -0.476566 8 1 0 -1.214937 -2.393826 0.938906 9 1 0 -2.109940 2.171807 -0.901208 10 1 0 -3.661613 0.279155 -1.388764 11 8 0 1.767299 1.132259 -0.449044 12 16 0 2.065502 -0.279611 -0.289363 13 8 0 1.817058 -1.382086 -1.158810 14 6 0 0.129297 2.021913 0.524641 15 1 0 0.057945 2.949596 -0.030162 16 1 0 0.886619 2.042031 1.300709 17 6 0 0.678343 -0.620527 1.546240 18 1 0 1.244992 0.129544 2.085461 19 1 0 0.909960 -1.627019 1.871163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575093 0.8107525 0.6888736 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058299 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243016 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808444 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141894 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079286 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209050 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857452 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838216 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856482 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846397 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.645448 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808467 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.621895 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101513 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852581 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848861 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529618 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826673 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826409 Mulliken charges: 1 1 C -0.058299 2 C -0.243016 3 C 0.191556 4 C -0.141894 5 C -0.079286 6 C -0.209050 7 H 0.142548 8 H 0.161784 9 H 0.143518 10 H 0.153603 11 O -0.645448 12 S 1.191533 13 O -0.621895 14 C -0.101513 15 H 0.147419 16 H 0.151139 17 C -0.529618 18 H 0.173327 19 H 0.173591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084249 2 C -0.081232 3 C 0.191556 4 C -0.141894 5 C 0.064233 6 C -0.055447 11 O -0.645448 12 S 1.191533 13 O -0.621895 14 C 0.197046 17 C -0.182700 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3977 Z= 2.4956 Tot= 2.8931 N-N= 3.410622345974D+02 E-N=-6.107046610533D+02 KE=-3.438851198838D+01 1|1| IMPERIAL COLLEGE-CHWS-111|FTS|RPM6|ZDO|C8H8O2S1|SL7514|07-Mar-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.5465376786,-1.1022068428,-0 .2788283793|C,-1.4753676163,-1.3855565531,0.4994315148|C,-0.5090674051 ,-0.3568931893,0.8754998207|C,-0.7351788518,0.9972681,0.3778128839|C,- 1.8924680456,1.2293325464,-0.4809209586|C,-2.7629070752,0.2380873984,- 0.7841466003|H,-3.2716159458,-1.869127364,-0.5516657919|H,-1.297413339 7,-2.3930614837,0.8742584113|H,-2.0313459213,2.2420336042,-0.860473567 8|H,-3.6342826545,0.4106718125,-1.4120531448|O,1.806877793,1.072763068 4,-0.3925694228|S,2.0600015725,-0.3511320665,-0.2650920915|O,1.7881288 238,-1.4236168686,-1.1645231867|C,0.1856094569,1.9880900461,0.58531807 54|H,0.1490222078,2.9309557485,0.0531909552|H,0.9341529902,1.965702614 7,1.3697951726|C,0.6419196486,-0.6944351321,1.5462771952|H,1.224903026 7,0.0242828163,2.1102204977|H,0.8389460146,-1.7153022556,1.8483706167| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=5.581e-009|RMSF =4.341e-007|Dipole=-0.1651134,0.5304697,0.993427|PG=C01 [X(C8H8O2S1)]| |@ DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 07 15:16:18 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Transition State Optimisation XylyleneSO2 Endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5465376786,-1.1022068428,-0.2788283793 C,0,-1.4753676163,-1.3855565531,0.4994315148 C,0,-0.5090674051,-0.3568931893,0.8754998207 C,0,-0.7351788518,0.9972681,0.3778128839 C,0,-1.8924680456,1.2293325464,-0.4809209586 C,0,-2.7629070752,0.2380873984,-0.7841466003 H,0,-3.2716159458,-1.869127364,-0.5516657919 H,0,-1.2974133397,-2.3930614837,0.8742584113 H,0,-2.0313459213,2.2420336042,-0.8604735678 H,0,-3.6342826545,0.4106718125,-1.4120531448 O,0,1.806877793,1.0727630684,-0.3925694228 S,0,2.0600015725,-0.3511320665,-0.2650920915 O,0,1.7881288238,-1.4236168686,-1.1645231867 C,0,0.1856094569,1.9880900461,0.5853180754 H,0,0.1490222078,2.9309557485,0.0531909552 H,0,0.9341529902,1.9657026147,1.3697951726 C,0,0.6419196486,-0.6944351321,1.5462771952 H,0,1.2249030267,0.0242828163,2.1102204977 H,0,0.8389460146,-1.7153022556,1.8483706167 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4518 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.103 calculate D2E/DX2 analytically ! ! R15 R(11,16) 2.1598 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4259 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0845 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0837 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0827 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.815 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5221 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6622 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6003 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3608 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0388 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5738 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4497 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.586 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0789 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 121.034 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.503 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.683 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9641 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.35 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2221 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.89 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 121.3629 calculate D2E/DX2 analytically ! ! A20 A(12,11,16) 113.8458 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 130.4707 calculate D2E/DX2 analytically ! ! A22 A(4,14,11) 97.648 calculate D2E/DX2 analytically ! ! A23 A(4,14,15) 122.2075 calculate D2E/DX2 analytically ! ! A24 A(4,14,16) 123.9971 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 100.1633 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3652 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 122.7955 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.3444 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.4718 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8434 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.244 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.4658 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.4467 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0887 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.4885 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7911 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2139 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1753 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.1161 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9086 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 6.9678 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1697 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -174.0897 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 171.6859 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -1.2341 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -160.3487 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -2.702 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 26.9985 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -175.3548 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9556 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.6582 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 174.9148 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) -5.699 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) 59.3362 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) 166.4939 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) -21.5384 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,11) -113.4129 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -6.2552 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 165.7126 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3382 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.1019 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.3024 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.2575 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) 102.0753 calculate D2E/DX2 analytically ! ! D36 D(16,11,12,13) 134.3312 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,4) -39.9515 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) -164.7307 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546538 -1.102207 -0.278828 2 6 0 -1.475368 -1.385557 0.499432 3 6 0 -0.509067 -0.356893 0.875500 4 6 0 -0.735179 0.997268 0.377813 5 6 0 -1.892468 1.229333 -0.480921 6 6 0 -2.762907 0.238087 -0.784147 7 1 0 -3.271616 -1.869127 -0.551666 8 1 0 -1.297413 -2.393061 0.874258 9 1 0 -2.031346 2.242034 -0.860474 10 1 0 -3.634283 0.410672 -1.412053 11 8 0 1.806878 1.072763 -0.392569 12 16 0 2.060002 -0.351132 -0.265092 13 8 0 1.788129 -1.423617 -1.164523 14 6 0 0.185609 1.988090 0.585318 15 1 0 0.149022 2.930956 0.053191 16 1 0 0.934153 1.965703 1.369795 17 6 0 0.641920 -0.694435 1.546277 18 1 0 1.224903 0.024283 2.110220 19 1 0 0.838946 -1.715302 1.848371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457489 1.460586 0.000000 4 C 2.849560 2.498104 1.460333 0.000000 5 C 2.429964 2.823599 2.503954 1.459656 0.000000 6 C 1.448638 2.437530 2.861507 2.457272 1.353579 7 H 1.090113 2.136622 3.457648 3.938739 3.392272 8 H 2.134532 1.089600 2.183454 3.472305 3.913098 9 H 3.433319 3.913804 3.476400 2.182394 1.090372 10 H 2.180869 3.397223 3.948294 3.457241 2.138020 11 O 4.867819 4.196682 3.002585 2.657299 3.703712 12 S 4.667387 3.762096 2.810889 3.169313 4.262214 13 O 4.435887 3.663414 3.252184 3.821854 4.588273 14 C 4.214417 3.761345 2.462870 1.368444 2.455806 15 H 4.862374 4.633579 3.452423 2.150893 2.710808 16 H 4.923945 4.218324 2.778788 2.169922 3.457915 17 C 3.696424 2.460984 1.374281 2.474585 3.772736 18 H 4.604378 3.445831 2.162518 2.791032 4.228967 19 H 4.045042 2.698966 2.146833 3.463877 4.642962 6 7 8 9 10 6 C 0.000000 7 H 2.180180 0.000000 8 H 3.438157 2.491032 0.000000 9 H 2.134668 4.305261 5.003205 0.000000 10 H 1.087818 2.463590 4.306867 2.495502 0.000000 11 O 4.661861 5.871212 4.822180 4.039565 5.575297 12 S 4.886414 5.550908 4.091434 4.880380 5.858390 13 O 4.859823 5.116160 3.823222 5.302625 5.729610 14 C 3.692112 5.303137 4.634364 2.658889 4.590132 15 H 4.053641 5.925151 5.577767 2.462398 4.776208 16 H 4.614366 6.007198 4.921816 3.720839 5.570225 17 C 4.230049 4.593150 2.664198 4.643452 5.315909 18 H 4.932109 5.557816 3.705838 4.934227 6.013933 19 H 4.870239 4.762411 2.443826 5.589000 5.929579 11 12 13 14 15 11 O 0.000000 12 S 1.451826 0.000000 13 O 2.613078 1.425873 0.000000 14 C 2.102997 3.115847 4.155690 0.000000 15 H 2.529835 3.811200 4.809553 1.083279 0.000000 16 H 2.159842 3.050920 4.317352 1.084538 1.811516 17 C 2.870408 2.325913 3.032151 2.885759 3.951672 18 H 2.775241 2.545670 3.624580 2.694809 3.719898 19 H 3.705673 2.796187 3.172311 3.967022 5.028556 16 17 18 19 16 H 0.000000 17 C 2.681954 0.000000 18 H 2.098065 1.083724 0.000000 19 H 3.713206 1.082705 1.801023 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 -2.515611 -1.170972 -0.231178 2 6 0 -1.427868 -1.401926 0.541386 3 6 0 -0.489680 -0.335165 0.880704 4 6 0 -0.762744 0.998575 0.352361 5 6 0 -1.935853 1.173641 -0.498382 6 6 0 -2.778594 0.149018 -0.766920 7 1 0 -3.219646 -1.966249 -0.476566 8 1 0 -1.214937 -2.393826 0.938906 9 1 0 -2.109940 2.171807 -0.901208 10 1 0 -3.661613 0.279155 -1.388764 11 8 0 1.767299 1.132259 -0.449044 12 16 0 2.065502 -0.279611 -0.289363 13 8 0 1.817058 -1.382086 -1.158810 14 6 0 0.129297 2.021913 0.524641 15 1 0 0.057945 2.949596 -0.030162 16 1 0 0.886619 2.042031 1.300709 17 6 0 0.678343 -0.620527 1.546240 18 1 0 1.244992 0.129544 2.085461 19 1 0 0.909960 -1.627019 1.871163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575093 0.8107525 0.6888736 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 341.0622345974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Transition State Optimisation XylyleneSO2 Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825151211E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058299 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243016 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808444 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141894 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079286 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209050 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857452 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838216 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856482 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846397 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.645448 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808467 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.621895 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101512 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852581 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848861 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529618 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826673 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826409 Mulliken charges: 1 1 C -0.058299 2 C -0.243016 3 C 0.191556 4 C -0.141894 5 C -0.079286 6 C -0.209050 7 H 0.142548 8 H 0.161784 9 H 0.143518 10 H 0.153603 11 O -0.645448 12 S 1.191533 13 O -0.621895 14 C -0.101512 15 H 0.147419 16 H 0.151139 17 C -0.529618 18 H 0.173327 19 H 0.173591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084249 2 C -0.081232 3 C 0.191556 4 C -0.141894 5 C 0.064233 6 C -0.055448 11 O -0.645448 12 S 1.191533 13 O -0.621895 14 C 0.197046 17 C -0.182700 APT charges: 1 1 C 0.092189 2 C -0.377287 3 C 0.421780 4 C -0.389276 5 C 0.002268 6 C -0.388831 7 H 0.172866 8 H 0.181020 9 H 0.161267 10 H 0.194629 11 O -0.518866 12 S 1.084108 13 O -0.584846 14 C 0.035364 15 H 0.187670 16 H 0.133650 17 C -0.820286 18 H 0.186403 19 H 0.226169 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265055 2 C -0.196267 3 C 0.421780 4 C -0.389276 5 C 0.163535 6 C -0.194202 11 O -0.518866 12 S 1.084108 13 O -0.584846 14 C 0.356684 17 C -0.407714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3977 Z= 2.4956 Tot= 2.8931 N-N= 3.410622345974D+02 E-N=-6.107046610777D+02 KE=-3.438851198517D+01 Exact polarizability: 132.265 0.514 127.163 18.905 -2.748 59.994 Approx polarizability: 99.474 5.276 124.268 19.027 1.582 50.910 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 --- -333.5687 -1.3105 -0.5522 -0.0199 0.4636 0.9158 Low frequencies --- 1.9095 63.4761 84.1275 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2409896 16.0795001 44.7139739 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 -- -333.5687 63.4761 84.1275 Red. masses -- 7.0650 7.4400 5.2916 Frc consts -- 0.4632 0.0177 0.0221 IR Inten -- 32.7159 1.6158 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.12 -0.06 0.00 -0.22 0.04 0.20 2 6 -0.01 -0.02 -0.02 0.03 0.01 0.15 -0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 0.02 0.10 -0.06 -0.05 -0.01 4 6 -0.03 0.07 0.04 0.06 -0.01 0.02 0.01 -0.06 -0.08 5 6 -0.05 0.01 -0.01 0.16 -0.09 -0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 -0.11 -0.18 -0.06 -0.01 -0.01 7 1 0.00 -0.01 -0.02 0.13 -0.07 0.01 -0.34 0.10 0.38 8 1 0.00 -0.02 -0.02 -0.04 0.05 0.29 -0.30 0.05 0.31 9 1 -0.05 0.00 -0.02 0.21 -0.12 -0.26 0.18 -0.11 -0.32 10 1 0.00 -0.04 -0.04 0.30 -0.18 -0.32 -0.03 -0.01 -0.04 11 8 0.30 -0.10 -0.15 0.08 0.04 0.14 0.11 0.04 0.13 12 16 0.09 -0.01 -0.13 -0.10 -0.02 -0.04 0.08 0.02 0.00 13 8 0.03 -0.05 -0.02 -0.42 0.14 -0.16 0.17 0.14 -0.16 14 6 -0.32 0.17 0.22 0.01 0.02 0.07 -0.01 -0.06 -0.03 15 1 -0.44 0.26 0.40 0.04 0.00 0.04 0.04 -0.06 -0.05 16 1 0.05 0.00 -0.14 -0.04 0.05 0.12 -0.09 -0.04 0.05 17 6 -0.22 0.01 0.26 0.03 0.04 0.10 -0.05 -0.08 -0.05 18 1 0.03 0.04 -0.06 0.07 0.06 0.03 0.01 -0.10 -0.09 19 1 -0.15 0.02 0.25 0.03 0.06 0.15 -0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.1417 176.7779 224.0197 Red. masses -- 6.5563 8.9270 4.8683 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6429 1.3602 19.2391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 0.10 -0.03 -0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 0.03 0.02 -0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 -0.03 0.01 -0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 -0.16 -0.01 0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 -0.19 -0.02 0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 0.01 -0.08 0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 8 1 0.25 -0.06 -0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 9 1 -0.25 0.00 0.11 -0.24 0.07 0.18 0.00 0.03 0.16 10 1 -0.32 -0.01 0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 11 8 0.28 -0.01 0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 12 16 0.08 -0.07 0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 13 8 -0.21 0.10 -0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 14 6 -0.04 0.03 -0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 15 1 -0.06 0.00 -0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 16 1 -0.02 0.08 -0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 17 6 0.02 0.08 -0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 18 1 -0.08 0.12 -0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 19 1 0.02 0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.6964 295.1953 304.7250 Red. masses -- 3.9086 14.1865 9.0954 Frc consts -- 0.1356 0.7284 0.4976 IR Inten -- 0.1963 60.1403 71.1300 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 -0.01 0.03 -0.02 2 6 -0.15 0.05 0.16 -0.02 0.00 0.04 0.01 0.01 -0.05 3 6 -0.09 0.02 0.09 -0.04 0.04 0.02 -0.04 0.02 0.04 4 6 -0.10 0.02 0.11 0.01 0.01 -0.04 -0.06 -0.02 -0.03 5 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 -0.01 0.01 -0.07 6 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 -0.07 0.04 0.02 7 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 0.03 0.01 -0.07 8 1 -0.28 0.10 0.37 -0.02 0.03 0.10 0.06 -0.02 -0.14 9 1 -0.27 0.09 0.36 -0.15 0.01 0.15 0.04 0.00 -0.11 10 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 -0.12 0.04 0.09 11 8 0.08 0.01 -0.03 0.27 0.22 0.48 -0.34 -0.09 0.25 12 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 0.31 -0.01 -0.18 13 8 -0.06 0.01 0.03 0.15 -0.34 0.22 -0.12 -0.06 0.02 14 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 0.04 -0.09 0.04 15 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 0.22 -0.11 -0.02 16 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 -0.18 -0.11 0.26 17 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 -0.08 0.18 0.16 18 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 -0.05 0.33 -0.09 19 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 -0.02 0.27 0.36 10 11 12 A A A Frequencies -- 348.7869 420.3171 434.7338 Red. masses -- 2.7517 2.6373 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2741 2.7065 9.3394 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 0.03 0.03 -0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 0.06 0.01 0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 0.05 0.01 0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 5 6 0.05 -0.01 0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 0.02 0.02 0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 0.02 0.02 0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 8 1 0.03 0.01 -0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 9 1 0.06 -0.01 -0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 10 1 0.02 0.04 0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 11 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 12 16 0.03 0.01 -0.02 0.02 0.00 0.01 0.01 0.00 -0.01 13 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 14 6 -0.10 0.17 -0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 15 1 -0.29 0.05 -0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 16 1 -0.04 0.44 -0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 17 6 -0.02 -0.24 0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 18 1 0.12 -0.43 0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 19 1 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 13 14 15 A A A Frequencies -- 448.0524 490.0995 558.0277 Red. masses -- 2.8207 4.8933 6.7869 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1141 0.6698 1.6887 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 8 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 9 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 10 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 11 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 12 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 13 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 14 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 15 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 16 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 17 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 18 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 19 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 16 17 18 A A A Frequencies -- 702.8830 711.0954 747.8142 Red. masses -- 1.1925 2.2613 1.1285 Frc consts -- 0.3471 0.6737 0.3718 IR Inten -- 23.6086 0.2223 5.8783 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 0.10 -0.04 -0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 8 1 0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 9 1 0.17 -0.08 -0.27 -0.13 0.06 0.22 0.06 -0.03 -0.11 10 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 11 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 12 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 14 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 15 1 -0.36 0.21 0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 16 1 0.46 -0.23 -0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 17 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 18 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 1 -0.06 0.02 0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 19 20 21 A A A Frequencies -- 812.5990 821.9253 853.9981 Red. masses -- 1.2638 5.8127 2.9232 Frc consts -- 0.4917 2.3136 1.2561 IR Inten -- 41.5102 3.1833 32.6454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 8 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 9 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 10 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 11 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 12 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 13 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 14 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 15 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 16 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 17 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 18 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 19 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 894.0828 898.2625 948.7413 Red. masses -- 2.8702 1.9781 1.5131 Frc consts -- 1.3518 0.9404 0.8024 IR Inten -- 59.3286 44.0998 4.0273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 7 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 8 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 9 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 10 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 11 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 12 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 13 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 14 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 15 1 -0.08 0.15 0.16 -0.01 0.14 0.15 -0.32 -0.21 -0.22 16 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 17 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 18 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 19 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 25 26 27 A A A Frequencies -- 958.9935 962.0442 985.2738 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9133 2.9376 2.9920 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 8 1 -0.06 0.16 0.22 -0.22 0.03 0.27 0.21 -0.10 -0.34 9 1 -0.23 0.09 0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 10 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 11 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 15 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 16 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 17 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 0.01 0.01 0.00 18 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 19 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 28 29 30 A A A Frequencies -- 1037.4683 1054.7845 1106.1983 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2946 IR Inten -- 112.2598 6.1899 5.2001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 7 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 8 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 9 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 10 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 11 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 12 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 13 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 14 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 15 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 16 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 17 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 18 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 19 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2167 1185.7540 1194.5107 Red. masses -- 1.3588 13.4996 1.0618 Frc consts -- 1.0907 11.1831 0.8926 IR Inten -- 6.2882 185.3589 2.8632 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 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 8 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 9 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 10 1 0.13 0.54 -0.07 0.07 0.31 -0.04 0.14 0.62 -0.08 11 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 12 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 13 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 14 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 15 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 16 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 17 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 18 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 19 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7794 1307.3458 1322.7606 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4720 20.4069 25.6496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 7 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 8 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 9 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 10 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 15 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 16 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 17 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 18 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 19 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 37 38 39 A A A Frequencies -- 1359.2618 1382.5840 1446.7297 Red. masses -- 1.8925 1.9372 6.5339 Frc consts -- 2.0601 2.1817 8.0575 IR Inten -- 5.7093 10.9803 22.7797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.16 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 8 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 9 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 10 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 15 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 16 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 17 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 18 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 19 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.2318 1650.1155 1661.8455 Red. masses -- 8.4141 9.6651 9.8385 Frc consts -- 12.3012 15.5054 16.0089 IR Inten -- 116.1858 76.1597 9.7640 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.17 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 8 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 9 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 10 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 11 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 15 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 16 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 17 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 18 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 19 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 43 44 45 A A A Frequencies -- 1735.5471 2708.0643 2717.0947 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0522 4.7360 4.7625 IR Inten -- 37.1684 39.7841 50.7795 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.26 -0.08 0.00 0.00 0.00 -0.01 -0.02 0.00 8 1 0.04 0.18 -0.03 0.00 -0.01 0.00 -0.01 0.06 -0.02 9 1 -0.10 0.13 -0.10 0.01 -0.05 0.02 0.00 0.01 0.00 10 1 -0.08 0.22 -0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.02 0.00 0.05 -0.04 0.07 0.00 0.00 0.00 15 1 -0.01 0.02 -0.01 -0.01 0.53 -0.29 0.00 0.00 0.00 16 1 0.01 0.01 -0.02 -0.56 -0.06 -0.56 -0.01 0.00 -0.01 17 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.02 0.08 0.02 18 1 -0.01 0.01 0.01 0.00 0.01 0.00 -0.44 -0.52 -0.42 19 1 0.00 0.02 0.00 0.00 0.01 0.00 0.16 -0.53 0.20 46 47 48 A A A Frequencies -- 2744.2746 2747.3623 2756.1454 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8547 53.2108 80.6064 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 8 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 9 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 10 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 16 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 19 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7789 2765.5193 2775.9018 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.2942 203.1508 125.3961 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 2 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 6 6 0.02 0.00 0.01 -0.05 0.00 -0.03 0.01 0.00 0.01 7 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 -0.08 -0.09 -0.03 8 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 0.03 -0.15 0.06 9 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 -0.01 0.08 -0.03 10 1 -0.23 0.03 -0.16 0.59 -0.08 0.41 -0.10 0.01 -0.07 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.05 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 15 1 0.04 -0.61 0.36 0.02 -0.24 0.14 -0.01 0.15 -0.09 16 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 0.09 0.00 0.10 17 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.02 -0.04 18 1 0.03 0.04 0.03 0.10 0.13 0.09 0.29 0.39 0.27 19 1 0.02 -0.08 0.03 0.05 -0.21 0.07 0.17 -0.70 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.827222226.007572619.84374 X 0.99948 0.01443 0.02897 Y -0.01347 0.99936 -0.03328 Z -0.02943 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65751 0.81075 0.68887 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.1 (Joules/Mol) 82.82962 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.33 121.04 165.66 254.34 322.31 (Kelvin) 349.19 424.72 438.43 501.83 604.74 625.48 644.65 705.14 802.88 1011.29 1023.11 1075.94 1169.15 1182.57 1228.71 1286.38 1292.40 1365.03 1379.78 1384.17 1417.59 1492.68 1517.60 1591.57 1679.36 1706.03 1718.63 1831.24 1880.98 1903.16 1955.67 1989.23 2081.52 2266.40 2374.15 2391.02 2497.06 3896.30 3909.29 3948.39 3952.84 3965.47 3973.58 3978.96 3993.90 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.187 99.273 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.778 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721143D-44 -44.141978 -101.640661 Total V=0 0.373668D+17 16.572485 38.159558 Vib (Bot) 0.933857D-58 -58.029719 -133.618367 Vib (Bot) 1 0.325188D+01 0.512135 1.179235 Vib (Bot) 2 0.244639D+01 0.388526 0.894614 Vib (Bot) 3 0.177679D+01 0.249637 0.574810 Vib (Bot) 4 0.113743D+01 0.055924 0.128770 Vib (Bot) 5 0.881475D+00 -0.054790 -0.126158 Vib (Bot) 6 0.806929D+00 -0.093165 -0.214520 Vib (Bot) 7 0.645972D+00 -0.189786 -0.436999 Vib (Bot) 8 0.622423D+00 -0.205914 -0.474135 Vib (Bot) 9 0.529391D+00 -0.276223 -0.636028 Vib (Bot) 10 0.417653D+00 -0.379184 -0.873104 Vib (Bot) 11 0.399310D+00 -0.398690 -0.918018 Vib (Bot) 12 0.383344D+00 -0.416412 -0.958823 Vib (Bot) 13 0.338282D+00 -0.470722 -1.083877 Vib (Bot) 14 0.279056D+00 -0.554309 -1.276344 Vib (V=0) 0.483887D+03 2.684744 6.181852 Vib (V=0) 1 0.379010D+01 0.578651 1.332392 Vib (V=0) 2 0.299696D+01 0.476681 1.097600 Vib (V=0) 3 0.234580D+01 0.370292 0.852628 Vib (V=0) 4 0.174248D+01 0.241167 0.555307 Vib (V=0) 5 0.151341D+01 0.179956 0.414365 Vib (V=0) 6 0.144928D+01 0.161153 0.371068 Vib (V=0) 7 0.131687D+01 0.119544 0.275259 Vib (V=0) 8 0.129838D+01 0.113402 0.261118 Vib (V=0) 9 0.122819D+01 0.089264 0.205538 Vib (V=0) 10 0.115149D+01 0.061259 0.141053 Vib (V=0) 11 0.113988D+01 0.056860 0.130924 Vib (V=0) 12 0.113004D+01 0.053094 0.122254 Vib (V=0) 13 0.110368D+01 0.042845 0.098654 Vib (V=0) 14 0.107260D+01 0.030438 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902042D+06 5.955227 13.712417 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000086 0.000000178 -0.000000104 2 6 0.000000123 -0.000000004 0.000000056 3 6 0.000000166 0.000000111 -0.000000007 4 6 -0.000000876 -0.000000619 -0.000000220 5 6 0.000000187 0.000000022 0.000000290 6 6 -0.000000105 -0.000000216 0.000000022 7 1 0.000000015 0.000000001 0.000000003 8 1 -0.000000044 0.000000030 0.000000056 9 1 -0.000000019 -0.000000010 -0.000000001 10 1 0.000000015 0.000000008 0.000000000 11 8 -0.000000268 0.000001247 0.000000090 12 16 -0.000000850 -0.000000790 0.000000561 13 8 0.000000029 0.000000185 0.000000264 14 6 0.000001820 -0.000000539 -0.000000941 15 1 -0.000000201 0.000000198 0.000000154 16 1 -0.000000277 0.000000025 0.000000465 17 6 0.000000551 0.000000182 -0.000000786 18 1 -0.000000110 -0.000000117 0.000000017 19 1 -0.000000070 0.000000111 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001820 RMS 0.000000435 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 0.000002086 RMS 0.000000483 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 --- -0.03911 0.00558 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03445 0.06440 0.07426 0.08136 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14969 0.16478 Eigenvalues --- 0.19684 0.24028 0.26150 0.26251 0.26429 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31185 0.40347 0.41842 0.44152 0.46896 Eigenvalues --- 0.49350 0.60787 0.64173 0.67700 0.70873 Eigenvalues --- 0.89978 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D30 D17 1 -0.70901 0.30531 -0.29619 -0.25694 0.23903 R15 R13 A21 R7 D18 1 -0.17501 0.14837 -0.13240 0.12584 -0.11689 Angle between quadratic step and forces= 98.55 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.59701 0.00000 0.00000 0.00000 0.00000 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58598 0.00000 0.00000 0.00000 0.00000 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.74355 0.00000 0.00000 0.00000 0.00000 2.74355 R14 3.97409 0.00000 0.00000 0.00004 0.00004 3.97413 R15 4.08151 0.00000 0.00000 0.00002 0.00002 4.08153 R16 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R19 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R20 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10317 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11818 0.00000 0.00000 -0.00001 -0.00001 2.11817 A20 1.98698 0.00000 0.00000 -0.00001 -0.00001 1.98698 A21 2.27714 0.00000 0.00000 0.00001 0.00001 2.27715 A22 1.70428 0.00000 0.00000 0.00000 0.00000 1.70428 A23 2.13292 0.00000 0.00000 0.00000 0.00000 2.13293 A24 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A25 1.74818 0.00000 0.00000 0.00001 0.00001 1.74819 A26 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A27 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A28 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A29 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D5 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D6 3.13267 0.00000 0.00000 0.00000 0.00000 3.13267 D7 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D8 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D9 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D10 -3.02145 0.00000 0.00000 -0.00001 -0.00001 -3.02145 D11 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D12 0.12161 0.00000 0.00000 0.00000 0.00000 0.12161 D13 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02041 D14 -3.03844 0.00000 0.00000 0.00000 0.00000 -3.03844 D15 2.99648 0.00000 0.00000 0.00001 0.00001 2.99649 D16 -0.02154 0.00000 0.00000 0.00000 0.00000 -0.02154 D17 -2.79861 0.00000 0.00000 -0.00001 -0.00001 -2.79862 D18 -0.04716 0.00000 0.00000 0.00000 0.00000 -0.04716 D19 0.47121 0.00000 0.00000 -0.00002 -0.00002 0.47120 D20 -3.06052 0.00000 0.00000 0.00000 0.00000 -3.06052 D21 0.03413 0.00000 0.00000 0.00000 0.00000 0.03413 D22 -3.11817 0.00000 0.00000 0.00000 0.00000 -3.11818 D23 3.05284 0.00000 0.00000 0.00000 0.00000 3.05284 D24 -0.09947 0.00000 0.00000 0.00000 0.00000 -0.09946 D25 1.03561 0.00000 0.00000 0.00000 0.00000 1.03562 D26 2.90587 0.00000 0.00000 0.00001 0.00001 2.90588 D27 -0.37592 0.00000 0.00000 0.00001 0.00001 -0.37590 D28 -1.97943 0.00000 0.00000 0.00000 0.00000 -1.97943 D29 -0.10917 0.00000 0.00000 0.00001 0.00001 -0.10917 D30 2.89223 0.00000 0.00000 0.00001 0.00001 2.89224 D31 -0.02336 0.00000 0.00000 0.00000 0.00000 -0.02336 D32 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D33 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D34 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D35 1.78155 0.00000 0.00000 0.00000 0.00000 1.78155 D36 2.34452 0.00000 0.00000 -0.00001 -0.00001 2.34451 D37 -0.69728 0.00000 0.00000 0.00000 0.00000 -0.69728 D38 -2.87509 0.00000 0.00000 0.00000 0.00000 -2.87509 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy= 1.917714D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4518 -DE/DX = 0.0 ! ! R14 R(11,14) 2.103 -DE/DX = 0.0 ! ! R15 R(11,16) 2.1598 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4259 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0845 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0388 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5738 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4497 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.586 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0789 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.034 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.503 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.683 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9641 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.89 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8865 -DE/DX = 0.0 ! ! A19 A(12,11,14) 121.3629 -DE/DX = 0.0 ! ! A20 A(12,11,16) 113.8458 -DE/DX = 0.0 ! ! A21 A(11,12,13) 130.4707 -DE/DX = 0.0 ! ! A22 A(4,14,11) 97.648 -DE/DX = 0.0 ! ! A23 A(4,14,15) 122.2075 -DE/DX = 0.0 ! ! A24 A(4,14,16) 123.9971 -DE/DX = 0.0 ! ! A25 A(11,14,15) 100.1633 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3652 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.7955 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.3444 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.4718 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8434 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.244 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4658 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4467 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0887 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.4885 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7911 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2139 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1753 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.1161 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9086 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 6.9678 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1697 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -174.0897 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 171.6859 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -1.2341 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -160.3487 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -2.702 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 26.9985 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -175.3548 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9556 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.6582 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 174.9148 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -5.699 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) 59.3362 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) 166.4939 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) -21.5384 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) -113.4129 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -6.2552 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 165.7126 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3382 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.1019 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.3024 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.2575 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) 102.0753 -DE/DX = 0.0 ! ! D36 D(16,11,12,13) 134.3312 -DE/DX = 0.0 ! ! D37 D(12,11,14,4) -39.9515 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) -164.7307 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-111|Freq|RPM6|ZDO|C8H8O2S1|SL7514|07-Mar-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.5465376786,-1.1022068428,-0.2788283793|C, -1.4753676163,-1.3855565531,0.4994315148|C,-0.5090674051,-0.3568931893 ,0.8754998207|C,-0.7351788518,0.9972681,0.3778128839|C,-1.8924680456,1 .2293325464,-0.4809209586|C,-2.7629070752,0.2380873984,-0.7841466003|H ,-3.2716159458,-1.869127364,-0.5516657919|H,-1.2974133397,-2.393061483 7,0.8742584113|H,-2.0313459213,2.2420336042,-0.8604735678|H,-3.6342826 545,0.4106718125,-1.4120531448|O,1.806877793,1.0727630684,-0.392569422 8|S,2.0600015725,-0.3511320665,-0.2650920915|O,1.7881288238,-1.4236168 686,-1.1645231867|C,0.1856094569,1.9880900461,0.5853180754|H,0.1490222 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 07 15:16:24 2017.