Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 21764. 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 15-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_x yleneSO2.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 2.70212 0.3091 0.9006 C 1.79686 1.24643 0.54054 C 0.72071 0.95605 -0.40372 C 0.60646 -0.41414 -0.91864 C 1.62201 -1.38073 -0.48571 C 2.61223 -1.03819 0.36709 H 3.51263 0.5267 1.59198 H 1.84411 2.26151 0.9357 H 1.542 -2.38928 -0.8889 H 3.36864 -1.75582 0.6834 S -2.11856 -0.27755 0.32542 O -1.7865 1.12086 0.28637 O -1.9451 -1.30574 1.28125 C -0.44578 -0.81778 -1.67652 H -1.13381 -0.14511 -2.16335 H -0.57754 -1.84377 -1.98373 C -0.2243 1.90038 -0.68928 H -0.90514 1.83298 -1.53182 H -0.24284 2.8659 -0.19695 Add virtual bond connecting atoms C17 and O12 Dist= 3.78D+00. Add virtual bond connecting atoms H18 and O12 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3519 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4519 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0873 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4608 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0903 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4682 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3661 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4673 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3581 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.351 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0896 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4378 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4145 calculate D2E/DX2 analytically ! ! R15 R(12,17) 2.0 calculate D2E/DX2 analytically ! ! R16 R(12,18) 2.1424 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0784 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0791 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0853 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.084 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2694 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.9873 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.7432 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.8442 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3282 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.8243 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0036 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4836 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.195 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.2212 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 122.2332 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.3373 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7705 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.7402 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4889 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8388 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.486 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.6749 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 134.1856 calculate D2E/DX2 analytically ! ! A20 A(11,12,17) 124.9398 calculate D2E/DX2 analytically ! ! A21 A(11,12,18) 116.1899 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 124.1154 calculate D2E/DX2 analytically ! ! A23 A(4,14,16) 122.4156 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.7473 calculate D2E/DX2 analytically ! ! A25 A(3,17,12) 99.7257 calculate D2E/DX2 analytically ! ! A26 A(3,17,18) 123.5917 calculate D2E/DX2 analytically ! ! A27 A(3,17,19) 122.1812 calculate D2E/DX2 analytically ! ! A28 A(12,17,19) 96.4447 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.402 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.0941 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.5902 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.0864 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.2292 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.5231 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.6712 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.3038 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.5019 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 2.5994 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 176.2029 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -178.0556 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -4.4521 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -2.4759 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 172.2909 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -176.0316 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -1.2648 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) -107.2488 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) 165.6856 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) -3.2201 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) 66.148 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) -20.9175 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) 170.1767 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.9999 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -178.7464 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) -173.8714 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) 6.3823 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,15) 15.9649 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,16) -174.4817 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -169.4275 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 0.1259 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.5342 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.6684 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.7316 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.0659 calculate D2E/DX2 analytically ! ! D35 D(13,11,12,17) 101.5786 calculate D2E/DX2 analytically ! ! D36 D(13,11,12,18) 135.2565 calculate D2E/DX2 analytically ! ! D37 D(11,12,17,3) -40.4374 calculate D2E/DX2 analytically ! ! D38 D(11,12,17,19) -164.7121 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 2.702115 0.309098 0.900602 2 6 0 1.796857 1.246427 0.540542 3 6 0 0.720709 0.956052 -0.403722 4 6 0 0.606456 -0.414135 -0.918644 5 6 0 1.622008 -1.380729 -0.485707 6 6 0 2.612234 -1.038191 0.367087 7 1 0 3.512632 0.526696 1.591983 8 1 0 1.844112 2.261507 0.935704 9 1 0 1.541998 -2.389279 -0.888897 10 1 0 3.368644 -1.755819 0.683395 11 16 0 -2.118563 -0.277553 0.325415 12 8 0 -1.786501 1.120861 0.286365 13 8 0 -1.945103 -1.305736 1.281246 14 6 0 -0.445779 -0.817775 -1.676522 15 1 0 -1.133811 -0.145107 -2.163352 16 1 0 -0.577540 -1.843770 -1.983728 17 6 0 -0.224302 1.900379 -0.689282 18 1 0 -0.905139 1.832980 -1.531824 19 1 0 -0.242839 2.865895 -0.196950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351932 0.000000 3 C 2.458817 1.460838 0.000000 4 C 2.867840 2.510726 1.468200 0.000000 5 C 2.438032 2.825899 2.505914 1.467339 0.000000 6 C 1.451862 2.431955 2.854649 2.462863 1.350976 7 H 1.087334 2.137153 3.458615 3.954019 3.395515 8 H 2.132909 1.090309 2.181813 3.482737 3.916072 9 H 3.439392 3.914921 3.478671 2.185708 1.089099 10 H 2.180670 3.391814 3.943048 3.463571 2.135001 11 S 4.890188 4.207055 3.180391 2.998677 3.983314 12 O 4.602599 3.594555 2.605664 3.087799 4.297904 13 O 4.934492 4.589602 3.880896 3.484956 3.981461 14 C 4.221451 3.769047 2.475313 1.358125 2.451673 15 H 4.930359 4.223295 2.783540 2.156433 3.454822 16 H 4.869326 4.643169 3.467113 2.140118 2.701201 17 C 3.691046 2.454629 1.366142 2.469765 3.770408 18 H 4.609902 3.455362 2.164486 2.776767 4.220042 19 H 4.051492 2.706830 2.149111 3.464209 4.647026 6 7 8 9 10 6 C 0.000000 7 H 2.181733 0.000000 8 H 3.435308 2.494841 0.000000 9 H 2.132684 4.305935 5.005023 0.000000 10 H 1.089586 2.460922 4.304273 2.491989 0.000000 11 S 4.791737 5.827638 4.745742 4.397004 5.694108 12 O 4.900703 5.489853 3.860578 4.978075 5.916793 13 O 4.655812 5.765521 5.215628 4.247759 5.366182 14 C 3.684612 5.306576 4.642123 2.653533 4.582462 15 H 4.607990 6.011929 4.925847 3.717593 5.565111 16 H 4.043507 5.927421 5.589345 2.447177 4.763785 17 C 4.218654 4.588665 2.655057 4.643364 5.306721 18 H 4.921524 5.566080 3.718966 4.922327 6.004323 19 H 4.869442 4.772389 2.450215 5.592968 5.931109 11 12 13 14 15 11 S 0.000000 12 O 1.437829 0.000000 13 O 1.414518 2.627416 0.000000 14 C 2.664169 3.067372 3.351786 0.000000 15 H 2.679784 2.833689 3.724313 1.078366 0.000000 16 H 3.187464 3.924786 3.580470 1.079075 1.796429 17 C 3.059612 2.000000 4.138032 2.900354 2.680318 18 H 3.062039 2.142364 4.341247 2.694151 2.089006 19 H 3.697630 2.379418 4.741864 3.974889 3.704956 16 17 18 19 16 H 0.000000 17 C 3.977313 0.000000 18 H 3.718875 1.085338 0.000000 19 H 5.048321 1.083954 1.813131 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 -2.702115 0.309098 -0.900602 2 6 0 -1.796857 1.246427 -0.540542 3 6 0 -0.720709 0.956052 0.403722 4 6 0 -0.606456 -0.414135 0.918644 5 6 0 -1.622008 -1.380729 0.485707 6 6 0 -2.612234 -1.038191 -0.367087 7 1 0 -3.512632 0.526696 -1.591983 8 1 0 -1.844112 2.261507 -0.935704 9 1 0 -1.541998 -2.389279 0.888897 10 1 0 -3.368644 -1.755819 -0.683395 11 16 0 2.118563 -0.277553 -0.325415 12 8 0 1.786501 1.120861 -0.286365 13 8 0 1.945103 -1.305736 -1.281246 14 6 0 0.445779 -0.817775 1.676522 15 1 0 1.133811 -0.145107 2.163352 16 1 0 0.577540 -1.843770 1.983728 17 6 0 0.224302 1.900379 0.689282 18 1 0 0.905139 1.832980 1.531824 19 1 0 0.242839 2.865895 0.196950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6063078 0.7702358 0.6827217 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 338.9539166882 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) = -0.280957093850E-02 A.U. after 22 cycles NFock= 21 Conv=0.50D-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=1.42D-02 Max=1.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=9.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.68D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=1.13D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.79D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.00D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.00D-08 Max=1.83D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.96D-09 Max=3.61D-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 -- -1.18012 -1.10861 -1.08594 -1.01022 -0.98426 Alpha occ. eigenvalues -- -0.89823 -0.83807 -0.76710 -0.74922 -0.71301 Alpha occ. eigenvalues -- -0.62767 -0.60619 -0.58740 -0.56873 -0.54908 Alpha occ. eigenvalues -- -0.54103 -0.52170 -0.51804 -0.50603 -0.48977 Alpha occ. eigenvalues -- -0.47993 -0.45102 -0.44666 -0.43457 -0.42485 Alpha occ. eigenvalues -- -0.39412 -0.37670 -0.34861 -0.30516 Alpha virt. eigenvalues -- -0.02708 -0.01658 0.01467 0.03904 0.04700 Alpha virt. eigenvalues -- 0.09755 0.10551 0.14683 0.14937 0.16449 Alpha virt. eigenvalues -- 0.17514 0.19096 0.19677 0.20037 0.21378 Alpha virt. eigenvalues -- 0.21471 0.21847 0.22015 0.22153 0.22963 Alpha virt. eigenvalues -- 0.23075 0.23183 0.24077 0.28566 0.29525 Alpha virt. eigenvalues -- 0.29959 0.30788 0.33638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207687 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.084259 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.143277 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.829438 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.233320 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.074128 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 0.849154 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858518 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842991 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859138 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.843873 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.600320 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.576113 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.504470 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.836492 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.833093 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.118112 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852474 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 S 0.000000 12 O 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 0.853144 Mulliken charges: 1 1 C -0.207687 2 C -0.084259 3 C -0.143277 4 C 0.170562 5 C -0.233320 6 C -0.074128 7 H 0.150846 8 H 0.141482 9 H 0.157009 10 H 0.140862 11 S 1.156127 12 O -0.600320 13 O -0.576113 14 C -0.504470 15 H 0.163508 16 H 0.166907 17 C -0.118112 18 H 0.147526 19 H 0.146856 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056840 2 C 0.057224 3 C -0.143277 4 C 0.170562 5 C -0.076312 6 C 0.066734 11 S 1.156127 12 O -0.600320 13 O -0.576113 14 C -0.174055 17 C 0.176270 APT charges: 1 1 C -0.207687 2 C -0.084259 3 C -0.143277 4 C 0.170562 5 C -0.233320 6 C -0.074128 7 H 0.150846 8 H 0.141482 9 H 0.157009 10 H 0.140862 11 S 1.156127 12 O -0.600320 13 O -0.576113 14 C -0.504470 15 H 0.163508 16 H 0.166907 17 C -0.118112 18 H 0.147526 19 H 0.146856 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056840 2 C 0.057224 3 C -0.143277 4 C 0.170562 5 C -0.076312 6 C 0.066734 11 S 1.156127 12 O -0.600320 13 O -0.576113 14 C -0.174055 17 C 0.176270 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5652 Y= 1.2742 Z= 1.7268 Tot= 2.2192 N-N= 3.389539166882D+02 E-N=-6.065002068944D+02 KE=-3.438916190317D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 89.977 5.191 117.748 23.665 4.528 55.802 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 -0.000005952 -0.000004112 0.000000205 2 6 0.000036391 -0.000001765 0.000003683 3 6 -0.000006936 0.000033855 0.000009972 4 6 -0.000047375 -0.000083072 -0.000060963 5 6 -0.000010558 0.000022058 0.000003642 6 6 0.000011428 0.000001399 0.000007881 7 1 -0.000004982 0.000002486 0.000016727 8 1 0.000003117 0.000001805 -0.000007502 9 1 0.000001283 -0.000007941 0.000004802 10 1 0.000005460 -0.000005121 -0.000008535 11 16 0.002138927 -0.000652638 -0.002553229 12 8 -0.008715201 -0.004329747 0.005451790 13 8 -0.000016273 -0.000027076 0.000040110 14 6 -0.002069617 0.000688700 0.002511823 15 1 0.000004782 0.000008902 0.000003155 16 1 0.000003605 -0.000011273 0.000002965 17 6 0.008710006 0.004359770 -0.005386167 18 1 -0.000014107 0.000014914 -0.000015150 19 1 -0.000024000 -0.000011144 -0.000025209 ------------------------------------------------------------------- Cartesian Forces: Max 0.008715201 RMS 0.002180112 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 0.007461852 RMS 0.001820275 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 --- -0.05148 0.00480 0.00603 0.00832 0.01058 Eigenvalues --- 0.01480 0.01554 0.01676 0.01967 0.02088 Eigenvalues --- 0.02272 0.02319 0.02768 0.03019 0.03211 Eigenvalues --- 0.03460 0.04821 0.06383 0.07035 0.08315 Eigenvalues --- 0.08708 0.10024 0.10447 0.10910 0.10979 Eigenvalues --- 0.11073 0.11181 0.11232 0.14753 0.15011 Eigenvalues --- 0.16462 0.16673 0.21832 0.25397 0.26264 Eigenvalues --- 0.26542 0.26949 0.27231 0.27592 0.27994 Eigenvalues --- 0.28069 0.38305 0.39914 0.40655 0.43808 Eigenvalues --- 0.48761 0.54226 0.64897 0.69442 0.70666 Eigenvalues --- 0.74545 Eigenvectors required to have negative eigenvalues: R15 D27 D21 D29 D20 1 0.53709 -0.32414 0.28769 -0.23344 0.23309 A25 A28 D18 A20 A21 1 0.21721 -0.20641 0.19841 0.19594 0.18729 RFO step: Lambda0=2.184076734D-04 Lambda=-6.51648262D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.10220033 RMS(Int)= 0.00741152 Iteration 2 RMS(Cart)= 0.01654118 RMS(Int)= 0.00044811 Iteration 3 RMS(Cart)= 0.00015844 RMS(Int)= 0.00044004 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00044004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55478 0.00016 0.00000 -0.00150 -0.00150 2.55328 R2 2.74362 0.00036 0.00000 0.00053 0.00053 2.74415 R3 2.05476 0.00001 0.00000 0.00106 0.00106 2.05582 R4 2.76058 -0.00017 0.00000 0.00527 0.00527 2.76586 R5 2.06039 0.00000 0.00000 0.00016 0.00016 2.06054 R6 2.77450 -0.00163 0.00000 0.00205 0.00205 2.77655 R7 2.58163 -0.00136 0.00000 -0.01231 -0.01231 2.56933 R8 2.77287 -0.00014 0.00000 -0.00331 -0.00331 2.76956 R9 2.56648 -0.00001 0.00000 0.00804 0.00804 2.57452 R10 2.55298 0.00021 0.00000 0.00055 0.00055 2.55352 R11 2.05810 0.00001 0.00000 0.00088 0.00088 2.05897 R12 2.05902 0.00000 0.00000 0.00059 0.00059 2.05961 R13 2.71710 0.00010 0.00000 0.00098 0.00098 2.71808 R14 2.67305 0.00004 0.00000 0.00940 0.00940 2.68245 R15 3.77945 0.00746 0.00000 0.27098 0.27104 4.05050 R16 4.04848 0.00134 0.00000 0.05210 0.05193 4.10041 R17 2.03782 0.00000 0.00000 0.00619 0.00619 2.04401 R18 2.03916 0.00001 0.00000 0.00308 0.00308 2.04224 R19 2.05099 -0.00065 0.00000 -0.00336 -0.00314 2.04785 R20 2.04838 -0.00002 0.00000 -0.00361 -0.00361 2.04476 A1 2.09910 -0.00001 0.00000 0.00100 0.00099 2.10009 A2 2.12908 0.00000 0.00000 -0.00037 -0.00037 2.12871 A3 2.05501 0.00001 0.00000 -0.00063 -0.00063 2.05437 A4 2.12658 -0.00057 0.00000 -0.00038 -0.00039 2.12619 A5 2.11758 0.00028 0.00000 0.00185 0.00186 2.11943 A6 2.03897 0.00028 0.00000 -0.00144 -0.00144 2.03753 A7 2.05955 0.00063 0.00000 -0.00245 -0.00247 2.05709 A8 2.10283 0.00293 0.00000 0.00190 0.00189 2.10473 A9 2.11525 -0.00365 0.00000 -0.00032 -0.00033 2.11492 A10 2.04590 0.00032 0.00000 0.00252 0.00248 2.04838 A11 2.13337 -0.00211 0.00000 -0.00464 -0.00466 2.12871 A12 2.10028 0.00169 0.00000 0.00100 0.00097 2.10126 A13 2.12530 -0.00045 0.00000 -0.00037 -0.00038 2.12492 A14 2.03750 0.00023 0.00000 0.00103 0.00104 2.03854 A15 2.12038 0.00022 0.00000 -0.00066 -0.00066 2.11972 A16 2.10904 0.00003 0.00000 0.00013 0.00012 2.10916 A17 2.05052 -0.00001 0.00000 0.00028 0.00029 2.05080 A18 2.12363 -0.00002 0.00000 -0.00041 -0.00041 2.12322 A19 2.34198 0.00000 0.00000 -0.02495 -0.02495 2.31703 A20 2.18061 -0.00555 0.00000 -0.06215 -0.06349 2.11712 A21 2.02790 -0.00367 0.00000 -0.03890 -0.03729 1.99061 A22 2.16622 -0.00001 0.00000 -0.00617 -0.00688 2.15934 A23 2.13656 0.00000 0.00000 -0.00457 -0.00528 2.13128 A24 1.96781 0.00001 0.00000 0.00042 -0.00031 1.96751 A25 1.74054 -0.00540 0.00000 -0.05268 -0.05243 1.68811 A26 2.15708 0.00118 0.00000 0.01311 0.01087 2.16796 A27 2.13246 0.00036 0.00000 0.00742 0.00674 2.13921 A28 1.68328 0.00552 0.00000 0.06251 0.06273 1.74601 A29 1.97924 -0.00102 0.00000 -0.00465 -0.00617 1.97306 D1 -0.01910 -0.00034 0.00000 -0.00051 -0.00050 -0.01960 D2 3.13444 -0.00001 0.00000 -0.00347 -0.00346 3.13098 D3 3.12565 -0.00029 0.00000 0.00262 0.00263 3.12828 D4 -0.00400 0.00005 0.00000 -0.00033 -0.00033 -0.00433 D5 -0.00913 -0.00028 0.00000 0.00343 0.00343 -0.00570 D6 3.13585 0.00012 0.00000 0.00428 0.00428 3.14014 D7 3.12944 -0.00034 0.00000 0.00042 0.00043 3.12987 D8 -0.00876 0.00006 0.00000 0.00128 0.00128 -0.00748 D9 0.04537 0.00091 0.00000 -0.00844 -0.00844 0.03693 D10 3.07532 -0.00025 0.00000 -0.01717 -0.01716 3.05816 D11 -3.10766 0.00059 0.00000 -0.00559 -0.00559 -3.11325 D12 -0.07770 -0.00057 0.00000 -0.01432 -0.01432 -0.09202 D13 -0.04321 -0.00083 0.00000 0.01397 0.01397 -0.02924 D14 3.00704 -0.00182 0.00000 -0.00001 0.00000 3.00705 D15 -3.07233 -0.00011 0.00000 0.02261 0.02261 -3.04972 D16 -0.02207 -0.00110 0.00000 0.00863 0.00864 -0.01344 D17 -1.87185 -0.00505 0.00000 -0.08465 -0.08454 -1.95639 D18 2.89176 0.00143 0.00000 0.06341 0.06336 2.95512 D19 -0.05620 -0.00190 0.00000 -0.04185 -0.04190 -0.09810 D20 1.15450 -0.00596 0.00000 -0.09379 -0.09370 1.06081 D21 -0.36508 0.00053 0.00000 0.05427 0.05421 -0.31087 D22 2.97014 -0.00280 0.00000 -0.05099 -0.05105 2.91909 D23 0.01745 0.00022 0.00000 -0.01159 -0.01161 0.00584 D24 -3.11971 -0.00010 0.00000 -0.01161 -0.01162 -3.13134 D25 -3.03463 0.00140 0.00000 0.00242 0.00244 -3.03219 D26 0.11139 0.00108 0.00000 0.00241 0.00243 0.11382 D27 0.27864 0.00055 0.00000 0.07598 0.07590 0.35454 D28 -3.04528 0.00055 0.00000 0.00199 0.00205 -3.04323 D29 -2.95707 -0.00055 0.00000 0.06164 0.06158 -2.89549 D30 0.00220 -0.00055 0.00000 -0.01235 -0.01227 -0.01007 D31 0.00932 0.00034 0.00000 0.00295 0.00295 0.01228 D32 -3.13580 -0.00007 0.00000 0.00206 0.00206 -3.13374 D33 -3.13691 0.00068 0.00000 0.00297 0.00297 -3.13394 D34 0.00115 0.00026 0.00000 0.00208 0.00208 0.00323 D35 1.77288 0.00089 0.00000 0.01545 0.01559 1.78847 D36 2.36067 -0.00084 0.00000 -0.01448 -0.01461 2.34606 D37 -0.70577 0.00037 0.00000 0.00827 0.00677 -0.69900 D38 -2.87477 -0.00021 0.00000 -0.00392 -0.00312 -2.87789 Item Value Threshold Converged? Maximum Force 0.007462 0.000450 NO RMS Force 0.001820 0.000300 NO Maximum Displacement 0.327343 0.001800 NO RMS Displacement 0.100876 0.001200 NO Predicted change in Energy=-3.338240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.717945 0.324207 0.888246 2 6 0 1.841948 1.280550 0.509287 3 6 0 0.739964 0.996727 -0.411195 4 6 0 0.578746 -0.385041 -0.883983 5 6 0 1.560160 -1.372520 -0.426090 6 6 0 2.572618 -1.036901 0.403493 7 1 0 3.545025 0.535347 1.562687 8 1 0 1.928236 2.305935 0.869974 9 1 0 1.437678 -2.392146 -0.790106 10 1 0 3.305787 -1.771019 0.737276 11 16 0 -2.039001 -0.418427 0.196591 12 8 0 -1.839458 1.003821 0.275548 13 8 0 -1.791993 -1.478255 1.108023 14 6 0 -0.502160 -0.775551 -1.615571 15 1 0 -1.135220 -0.091023 -2.163850 16 1 0 -0.668505 -1.807884 -1.888596 17 6 0 -0.183359 1.951887 -0.700566 18 1 0 -0.920595 1.867346 -1.490304 19 1 0 -0.199627 2.914746 -0.207155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351137 0.000000 3 C 2.460333 1.463629 0.000000 4 C 2.867054 2.512185 1.469287 0.000000 5 C 2.438612 2.827210 2.507244 1.465590 0.000000 6 C 1.452143 2.432211 2.856218 2.461309 1.351267 7 H 1.087893 2.136691 3.460844 3.953747 3.396304 8 H 2.133358 1.090392 2.183439 3.484083 3.917434 9 H 3.440134 3.916701 3.480637 2.185188 1.089562 10 H 2.181359 3.392179 3.944978 3.462105 2.135284 11 S 4.863993 4.248065 3.177217 2.832199 3.775180 12 O 4.648354 3.699184 2.669285 3.020125 4.206744 13 O 4.861761 4.601632 3.852839 3.283840 3.688037 14 C 4.224647 3.773250 2.476765 1.362379 2.454465 15 H 4.933009 4.229704 2.787708 2.159209 3.453565 16 H 4.870802 4.646573 3.468767 2.142280 2.701002 17 C 3.686629 2.452816 1.359630 2.464889 3.763892 18 H 4.612781 3.460395 2.163310 2.772886 4.217040 19 H 4.052533 2.711442 2.145521 3.457247 4.639551 6 7 8 9 10 6 C 0.000000 7 H 2.182032 0.000000 8 H 3.436187 2.495764 0.000000 9 H 2.132946 4.306595 5.006842 0.000000 10 H 1.089898 2.461272 4.305439 2.491691 0.000000 11 S 4.657505 5.827284 4.859481 4.117819 5.539729 12 O 4.862852 5.555974 4.030429 4.838164 5.863998 13 O 4.443084 5.722331 5.311955 3.856017 5.119622 14 C 3.687707 5.310318 4.645461 2.656641 4.585554 15 H 4.608036 6.015322 4.932976 3.715123 5.564302 16 H 4.043881 5.929243 5.592520 2.446232 4.763566 17 C 4.212744 4.585821 2.655331 4.637499 5.301091 18 H 4.921753 5.571062 3.725468 4.918841 6.005174 19 H 4.865568 4.776641 2.461435 5.584237 5.927586 11 12 13 14 15 11 S 0.000000 12 O 1.438346 0.000000 13 O 1.419492 2.618390 0.000000 14 C 2.402779 2.920764 3.094419 0.000000 15 H 2.548665 2.765013 3.613989 1.081643 0.000000 16 H 2.856021 3.736353 3.217236 1.080706 1.800333 17 C 3.141128 2.143430 4.198163 2.894440 2.687140 18 H 3.053065 2.169843 4.324776 2.678746 2.082052 19 H 3.828361 2.563919 4.854254 3.961496 3.706567 16 17 18 19 16 H 0.000000 17 C 3.972740 0.000000 18 H 3.705334 1.083674 0.000000 19 H 5.034911 1.082043 1.806464 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 -2.756882 0.140928 -0.800362 2 6 0 -1.925397 1.168974 -0.522288 3 6 0 -0.766298 1.007993 0.356794 4 6 0 -0.497644 -0.330177 0.900786 5 6 0 -1.435960 -1.400340 0.551115 6 6 0 -2.504801 -1.176866 -0.244850 7 1 0 -3.625949 0.260883 -1.443669 8 1 0 -2.091969 2.163380 -0.937456 9 1 0 -1.233507 -2.386657 0.967453 10 1 0 -3.205610 -1.972259 -0.498020 11 16 0 2.064044 -0.274489 -0.305864 12 8 0 1.772971 1.125897 -0.457636 13 8 0 1.841334 -1.401005 -1.140321 14 6 0 0.638296 -0.610292 1.598821 15 1 0 1.252354 0.142909 2.073765 16 1 0 0.881040 -1.612251 1.922981 17 6 0 0.108280 2.032173 0.543243 18 1 0 0.885259 2.040098 1.298617 19 1 0 0.041673 2.962221 -0.005747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6309177 0.8077516 0.6895370 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 340.5581643954 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998844 0.040923 -0.016718 -0.018873 Ang= 5.51 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) = -0.555068143325E-02 A.U. after 16 cycles NFock= 15 Conv=0.85D-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 0.000145039 -0.000490056 0.000041902 2 6 -0.000331767 0.000199996 -0.000613277 3 6 0.001416903 -0.002168582 0.000665055 4 6 0.003863242 0.001133246 0.000816543 5 6 -0.000459857 0.000324471 -0.000542015 6 6 0.000257931 0.000418501 0.000305529 7 1 -0.000011324 0.000000405 0.000007968 8 1 0.000038330 0.000014085 -0.000054632 9 1 -0.000044621 -0.000055775 0.000069999 10 1 0.000000557 -0.000025793 0.000008157 11 16 -0.002706086 -0.001082898 0.000775449 12 8 -0.003455307 -0.000121672 0.002532462 13 8 0.000183195 -0.000861723 0.001207180 14 6 -0.002483429 -0.000956020 -0.000205078 15 1 0.000723070 0.000489396 -0.001636347 16 1 0.000647786 -0.000580375 -0.001043676 17 6 0.001656608 0.002914614 -0.001697140 18 1 0.000035655 0.000152562 -0.000416599 19 1 0.000524078 0.000695620 -0.000221480 ------------------------------------------------------------------- Cartesian Forces: Max 0.003863242 RMS 0.001206784 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 0.008115172 RMS 0.001802480 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 --- -0.06370 0.00473 0.00593 0.00831 0.01059 Eigenvalues --- 0.01480 0.01615 0.01714 0.02072 0.02105 Eigenvalues --- 0.02276 0.02335 0.02819 0.03033 0.03323 Eigenvalues --- 0.03464 0.04827 0.06618 0.07204 0.08365 Eigenvalues --- 0.08715 0.10309 0.10534 0.10937 0.11061 Eigenvalues --- 0.11158 0.11227 0.12814 0.14753 0.15088 Eigenvalues --- 0.16524 0.16701 0.21998 0.25383 0.26264 Eigenvalues --- 0.26546 0.26958 0.27221 0.27591 0.28003 Eigenvalues --- 0.28069 0.38436 0.39918 0.40716 0.43807 Eigenvalues --- 0.48858 0.54338 0.64897 0.69465 0.70698 Eigenvalues --- 0.74765 Eigenvectors required to have negative eigenvalues: R15 D21 D18 D27 A25 1 -0.72097 -0.29925 -0.22343 0.18736 -0.18501 R16 A28 A21 A20 D20 1 -0.17454 0.15733 -0.15452 -0.14906 -0.14599 RFO step: Lambda0=1.428463824D-03 Lambda=-1.01120031D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02507743 RMS(Int)= 0.00062711 Iteration 2 RMS(Cart)= 0.00075034 RMS(Int)= 0.00024473 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00024473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55328 0.00013 0.00000 0.00396 0.00396 2.55724 R2 2.74415 -0.00064 0.00000 -0.00513 -0.00513 2.73902 R3 2.05582 0.00000 0.00000 -0.00033 -0.00033 2.05549 R4 2.76586 -0.00025 0.00000 -0.00763 -0.00762 2.75823 R5 2.06054 0.00000 0.00000 -0.00010 -0.00010 2.06045 R6 2.77655 0.00037 0.00000 -0.01406 -0.01406 2.76249 R7 2.56933 0.00328 0.00000 0.01575 0.01575 2.58507 R8 2.76956 -0.00037 0.00000 -0.00666 -0.00666 2.76291 R9 2.57452 0.00273 0.00000 0.01479 0.01479 2.58931 R10 2.55352 0.00015 0.00000 0.00383 0.00383 2.55735 R11 2.05897 0.00003 0.00000 -0.00016 -0.00016 2.05881 R12 2.05961 0.00002 0.00000 0.00033 0.00033 2.05994 R13 2.71808 0.00216 0.00000 0.02179 0.02179 2.73987 R14 2.68245 0.00145 0.00000 0.00841 0.00841 2.69086 R15 4.05050 0.00650 0.00000 -0.08578 -0.08582 3.96468 R16 4.10041 0.00111 0.00000 -0.01666 -0.01664 4.08377 R17 2.04401 0.00072 0.00000 0.00225 0.00225 2.04626 R18 2.04224 0.00072 0.00000 0.00175 0.00175 2.04398 R19 2.04785 0.00019 0.00000 0.00205 0.00207 2.04991 R20 2.04476 0.00051 0.00000 0.00273 0.00273 2.04749 A1 2.10009 -0.00013 0.00000 -0.00158 -0.00159 2.09850 A2 2.12871 0.00006 0.00000 -0.00103 -0.00102 2.12769 A3 2.05437 0.00007 0.00000 0.00259 0.00260 2.05697 A4 2.12619 0.00044 0.00000 -0.00240 -0.00240 2.12379 A5 2.11943 -0.00022 0.00000 -0.00116 -0.00115 2.11828 A6 2.03753 -0.00022 0.00000 0.00355 0.00355 2.04108 A7 2.05709 -0.00040 0.00000 0.00435 0.00433 2.06142 A8 2.10473 -0.00253 0.00000 0.00117 0.00115 2.10588 A9 2.11492 0.00303 0.00000 -0.00662 -0.00663 2.10829 A10 2.04838 -0.00005 0.00000 0.00236 0.00233 2.05070 A11 2.12871 0.00110 0.00000 -0.00635 -0.00639 2.12232 A12 2.10126 -0.00095 0.00000 0.00241 0.00236 2.10361 A13 2.12492 0.00029 0.00000 -0.00249 -0.00250 2.12242 A14 2.03854 -0.00013 0.00000 0.00319 0.00320 2.04173 A15 2.11972 -0.00016 0.00000 -0.00070 -0.00070 2.11902 A16 2.10916 -0.00012 0.00000 -0.00001 -0.00003 2.10913 A17 2.05080 0.00008 0.00000 0.00195 0.00196 2.05276 A18 2.12322 0.00005 0.00000 -0.00194 -0.00194 2.12128 A19 2.31703 -0.00082 0.00000 -0.03088 -0.03088 2.28616 A20 2.11712 0.00541 0.00000 -0.00727 -0.00732 2.10980 A21 1.99061 0.00382 0.00000 -0.01257 -0.01249 1.97812 A22 2.15934 -0.00041 0.00000 -0.00886 -0.01000 2.14934 A23 2.13128 -0.00025 0.00000 -0.00879 -0.00993 2.12134 A24 1.96751 0.00017 0.00000 -0.00078 -0.00198 1.96553 A25 1.68811 0.00812 0.00000 0.01413 0.01422 1.70233 A26 2.16796 -0.00071 0.00000 -0.00417 -0.00478 2.16318 A27 2.13921 -0.00056 0.00000 -0.00460 -0.00509 2.13412 A28 1.74601 -0.00495 0.00000 0.01031 0.01037 1.75638 A29 1.97306 0.00113 0.00000 0.00432 0.00373 1.97679 D1 -0.01960 0.00039 0.00000 -0.00335 -0.00337 -0.02297 D2 3.13098 0.00002 0.00000 -0.00225 -0.00226 3.12872 D3 3.12828 0.00034 0.00000 -0.00190 -0.00192 3.12636 D4 -0.00433 -0.00002 0.00000 -0.00080 -0.00081 -0.00514 D5 -0.00570 0.00031 0.00000 0.00507 0.00505 -0.00065 D6 3.14014 -0.00009 0.00000 0.00571 0.00571 -3.13734 D7 3.12987 0.00035 0.00000 0.00367 0.00365 3.13352 D8 -0.00748 -0.00005 0.00000 0.00431 0.00431 -0.00317 D9 0.03693 -0.00101 0.00000 -0.00608 -0.00605 0.03088 D10 3.05816 0.00019 0.00000 -0.01677 -0.01677 3.04138 D11 -3.11325 -0.00067 0.00000 -0.00715 -0.00714 -3.12038 D12 -0.09202 0.00054 0.00000 -0.01784 -0.01786 -0.10988 D13 -0.02924 0.00095 0.00000 0.01353 0.01354 -0.01569 D14 3.00705 0.00189 0.00000 -0.00338 -0.00334 3.00371 D15 -3.04972 0.00014 0.00000 0.02372 0.02372 -3.02601 D16 -0.01344 0.00109 0.00000 0.00681 0.00683 -0.00660 D17 -1.95639 0.00273 0.00000 -0.01572 -0.01575 -1.97214 D18 2.95512 0.00012 0.00000 -0.06071 -0.06067 2.89446 D19 -0.09810 0.00217 0.00000 0.00540 0.00533 -0.09277 D20 1.06081 0.00372 0.00000 -0.02599 -0.02598 1.03483 D21 -0.31087 0.00111 0.00000 -0.07098 -0.07090 -0.38176 D22 2.91909 0.00316 0.00000 -0.00487 -0.00490 2.91419 D23 0.00584 -0.00029 0.00000 -0.01253 -0.01253 -0.00669 D24 -3.13134 -0.00001 0.00000 -0.01279 -0.01280 3.13904 D25 -3.03219 -0.00135 0.00000 0.00466 0.00471 -3.02747 D26 0.11382 -0.00107 0.00000 0.00440 0.00444 0.11826 D27 0.35454 0.00094 0.00000 0.09105 0.09088 0.44542 D28 -3.04323 -0.00151 0.00000 -0.00170 -0.00156 -3.04478 D29 -2.89549 0.00197 0.00000 0.07361 0.07347 -2.82202 D30 -0.01007 -0.00048 0.00000 -0.01914 -0.01897 -0.02904 D31 0.01228 -0.00035 0.00000 0.00324 0.00325 0.01552 D32 -3.13374 0.00007 0.00000 0.00258 0.00257 -3.13117 D33 -3.13394 -0.00064 0.00000 0.00352 0.00354 -3.13040 D34 0.00323 -0.00022 0.00000 0.00286 0.00286 0.00610 D35 1.78847 -0.00004 0.00000 -0.00267 -0.00258 1.78589 D36 2.34606 0.00042 0.00000 0.00066 0.00057 2.34662 D37 -0.69900 0.00030 0.00000 -0.00117 -0.00127 -0.70027 D38 -2.87789 -0.00020 0.00000 -0.00330 -0.00321 -2.88111 Item Value Threshold Converged? Maximum Force 0.008115 0.000450 NO RMS Force 0.001802 0.000300 NO Maximum Displacement 0.086690 0.001800 NO RMS Displacement 0.025007 0.001200 NO Predicted change in Energy= 2.168518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.725025 0.325430 0.880491 2 6 0 1.845789 1.282615 0.503694 3 6 0 0.738728 0.992884 -0.402335 4 6 0 0.573854 -0.382005 -0.870842 5 6 0 1.546683 -1.372562 -0.412536 6 6 0 2.568730 -1.035924 0.408130 7 1 0 3.559395 0.540401 1.544381 8 1 0 1.938903 2.309781 0.857394 9 1 0 1.414481 -2.395002 -0.764812 10 1 0 3.298990 -1.773393 0.741481 11 16 0 -2.017715 -0.432990 0.150717 12 8 0 -1.828693 1.000615 0.256526 13 8 0 -1.749566 -1.481219 1.076419 14 6 0 -0.526101 -0.768109 -1.590901 15 1 0 -1.111891 -0.082538 -2.190379 16 1 0 -0.690989 -1.802353 -1.861223 17 6 0 -0.204573 1.944533 -0.677780 18 1 0 -0.914179 1.875148 -1.495316 19 1 0 -0.218685 2.906489 -0.179397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353231 0.000000 3 C 2.456931 1.459595 0.000000 4 C 2.862719 2.505619 1.461848 0.000000 5 C 2.437947 2.824696 2.499646 1.462068 0.000000 6 C 1.449427 2.430515 2.849882 2.458233 1.353292 7 H 1.087721 2.137839 3.456965 3.949378 3.397052 8 H 2.134518 1.090341 2.182099 3.477911 3.914870 9 H 3.438793 3.914078 3.473587 2.184046 1.089477 10 H 2.180326 3.392274 3.938978 3.458600 2.136119 11 S 4.858122 4.241999 3.152294 2.786111 3.728939 12 O 4.645594 3.693566 2.650623 2.992461 4.180045 13 O 4.829527 4.570926 3.807821 3.224651 3.618570 14 C 4.227697 3.770764 2.472565 1.370206 2.459744 15 H 4.931390 4.227238 2.788982 2.161619 3.448609 16 H 4.869662 4.641670 3.462050 2.144312 2.700109 17 C 3.692186 2.457234 1.367962 2.460894 3.760368 18 H 4.614096 3.458982 2.169124 2.774698 4.216145 19 H 4.055940 2.713969 2.151331 3.452594 4.634777 6 7 8 9 10 6 C 0.000000 7 H 2.181120 0.000000 8 H 3.433987 2.495726 0.000000 9 H 2.134286 4.306927 5.004154 0.000000 10 H 1.090075 2.462946 4.305297 2.491323 0.000000 11 S 4.633063 5.830433 4.865903 4.058036 5.514802 12 O 4.848485 5.558944 4.033576 4.805364 5.850080 13 O 4.392332 5.700088 5.293813 3.773105 5.068083 14 C 3.694026 5.313517 4.641530 2.663656 4.591506 15 H 4.605233 6.013102 4.931476 3.709757 5.559737 16 H 4.045139 5.928946 5.587204 2.446703 4.763910 17 C 4.213494 4.590973 2.661701 4.632545 5.302097 18 H 4.922205 5.570832 3.723470 4.918382 6.005490 19 H 4.863897 4.779505 2.467018 5.578150 5.926496 11 12 13 14 15 11 S 0.000000 12 O 1.449878 0.000000 13 O 1.423942 2.614954 0.000000 14 C 2.317423 2.870212 3.019931 0.000000 15 H 2.534574 2.770265 3.610389 1.082836 0.000000 16 H 2.771870 3.692677 3.139021 1.081630 1.800908 17 C 3.102661 2.098016 4.147287 2.880207 2.687042 18 H 3.042156 2.161039 4.310091 2.673303 2.086800 19 H 3.807572 2.532688 4.813798 3.948357 3.711624 16 17 18 19 16 H 0.000000 17 C 3.959330 0.000000 18 H 3.702393 1.084767 0.000000 19 H 5.022430 1.083488 1.810807 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 -2.770953 0.143937 -0.760321 2 6 0 -1.933661 1.173031 -0.493598 3 6 0 -0.757356 1.004403 0.353922 4 6 0 -0.476528 -0.328204 0.885236 5 6 0 -1.409854 -1.400990 0.545127 6 6 0 -2.499304 -1.175478 -0.225354 7 1 0 -3.656143 0.268756 -1.379995 8 1 0 -2.113745 2.170214 -0.896138 9 1 0 -1.191225 -2.391180 0.943480 10 1 0 -3.199654 -1.974070 -0.470352 11 16 0 2.046189 -0.281767 -0.296354 12 8 0 1.759554 1.129103 -0.467916 13 8 0 1.790121 -1.396673 -1.144307 14 6 0 0.687592 -0.604172 1.553165 15 1 0 1.263516 0.149523 2.075455 16 1 0 0.934563 -1.608938 1.868402 17 6 0 0.137953 2.025933 0.515842 18 1 0 0.898856 2.047613 1.288679 19 1 0 0.060077 2.956170 -0.034194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6546144 0.8200040 0.6947507 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 341.5232040432 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000017 -0.005118 0.000573 Ang= 0.59 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) = -0.529130909820E-02 A.U. after 15 cycles NFock= 14 Conv=0.87D-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 0.000086152 -0.000568903 -0.000092916 2 6 -0.000232553 0.000170692 -0.000254023 3 6 -0.000023772 -0.001244748 0.000187780 4 6 0.004916650 0.001570102 0.001867881 5 6 -0.000671153 0.000497627 -0.000870632 6 6 0.000431993 0.000532324 0.000471065 7 1 0.000022800 0.000006981 0.000022979 8 1 0.000013658 0.000022996 -0.000019915 9 1 -0.000036647 -0.000068116 0.000057577 10 1 -0.000004279 -0.000028554 0.000030179 11 16 -0.002371392 -0.000233254 -0.000049678 12 8 0.000280262 0.001245825 0.000222703 13 8 0.000292584 -0.001076392 0.001244711 14 6 -0.003909375 -0.001430395 -0.000033521 15 1 0.000429858 0.000374100 -0.001247378 16 1 0.000579522 -0.000713345 -0.001194278 17 6 0.000469650 0.001204511 -0.000759912 18 1 -0.000095099 0.000036632 0.000128223 19 1 -0.000178858 -0.000298083 0.000289153 ------------------------------------------------------------------- Cartesian Forces: Max 0.004916650 RMS 0.001096069 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 0.005410951 RMS 0.001269381 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 --- -0.04380 0.00264 0.00526 0.00825 0.00896 Eigenvalues --- 0.01064 0.01491 0.01717 0.01949 0.02126 Eigenvalues --- 0.02275 0.02314 0.02788 0.03026 0.03207 Eigenvalues --- 0.03561 0.04895 0.06589 0.07224 0.08386 Eigenvalues --- 0.08731 0.10315 0.10541 0.10935 0.11032 Eigenvalues --- 0.11160 0.11216 0.12837 0.14754 0.15082 Eigenvalues --- 0.16511 0.16707 0.22077 0.25408 0.26263 Eigenvalues --- 0.26552 0.26959 0.27228 0.27593 0.28006 Eigenvalues --- 0.28069 0.38418 0.39917 0.40739 0.43801 Eigenvalues --- 0.48846 0.54356 0.64896 0.69472 0.70720 Eigenvalues --- 0.74850 Eigenvectors required to have negative eigenvalues: R15 D21 R16 D18 A25 1 -0.80977 -0.26554 -0.20515 -0.20487 -0.14525 D14 R13 A21 D13 R7 1 -0.13022 0.12749 -0.10720 -0.09235 0.09181 RFO step: Lambda0=2.615340365D-04 Lambda=-1.33666791D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08461423 RMS(Int)= 0.00468674 Iteration 2 RMS(Cart)= 0.00535636 RMS(Int)= 0.00176348 Iteration 3 RMS(Cart)= 0.00005606 RMS(Int)= 0.00176273 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00176273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55724 0.00010 0.00000 0.00401 0.00405 2.56129 R2 2.73902 -0.00076 0.00000 -0.00761 -0.00751 2.73151 R3 2.05549 0.00003 0.00000 0.00039 0.00039 2.05588 R4 2.75823 0.00002 0.00000 -0.00275 -0.00281 2.75543 R5 2.06045 0.00002 0.00000 -0.00001 -0.00001 2.06044 R6 2.76249 0.00016 0.00000 -0.01758 -0.01767 2.74482 R7 2.58507 0.00150 0.00000 0.01146 0.01146 2.59653 R8 2.76291 -0.00060 0.00000 -0.01137 -0.01140 2.75150 R9 2.58931 0.00413 0.00000 0.02923 0.02923 2.61854 R10 2.55735 0.00033 0.00000 0.00601 0.00606 2.56342 R11 2.05881 0.00005 0.00000 0.00078 0.00078 2.05959 R12 2.05994 0.00003 0.00000 0.00039 0.00039 2.06033 R13 2.73987 0.00148 0.00000 0.02038 0.02038 2.76025 R14 2.69086 0.00166 0.00000 0.01646 0.01646 2.70732 R15 3.96468 0.00211 0.00000 -0.03766 -0.03775 3.92693 R16 4.08377 -0.00015 0.00000 -0.03116 -0.03105 4.05272 R17 2.04626 0.00069 0.00000 0.00513 0.00513 2.05139 R18 2.04398 0.00089 0.00000 0.00718 0.00718 2.05117 R19 2.04991 0.00016 0.00000 -0.00014 -0.00020 2.04972 R20 2.04749 -0.00013 0.00000 0.00025 0.00025 2.04775 A1 2.09850 -0.00011 0.00000 -0.00185 -0.00204 2.09646 A2 2.12769 0.00005 0.00000 -0.00197 -0.00188 2.12581 A3 2.05697 0.00006 0.00000 0.00385 0.00394 2.06091 A4 2.12379 0.00043 0.00000 -0.00064 -0.00099 2.12279 A5 2.11828 -0.00021 0.00000 -0.00255 -0.00240 2.11588 A6 2.04108 -0.00022 0.00000 0.00309 0.00324 2.04431 A7 2.06142 -0.00049 0.00000 0.00099 0.00045 2.06187 A8 2.10588 -0.00230 0.00000 -0.01231 -0.01216 2.09372 A9 2.10829 0.00287 0.00000 0.01383 0.01402 2.12230 A10 2.05070 0.00006 0.00000 0.00508 0.00427 2.05498 A11 2.12232 0.00111 0.00000 -0.00457 -0.00467 2.11765 A12 2.10361 -0.00111 0.00000 -0.00557 -0.00565 2.09796 A13 2.12242 0.00030 0.00000 -0.00094 -0.00126 2.12117 A14 2.04173 -0.00013 0.00000 0.00494 0.00508 2.04681 A15 2.11902 -0.00017 0.00000 -0.00396 -0.00382 2.11520 A16 2.10913 -0.00017 0.00000 -0.00184 -0.00201 2.10713 A17 2.05276 0.00009 0.00000 0.00426 0.00434 2.05711 A18 2.12128 0.00008 0.00000 -0.00243 -0.00234 2.11894 A19 2.28616 -0.00054 0.00000 -0.05755 -0.05755 2.22860 A20 2.10980 0.00414 0.00000 0.03757 0.03753 2.14733 A21 1.97812 0.00277 0.00000 0.02093 0.02096 1.99907 A22 2.14934 -0.00039 0.00000 -0.03741 -0.04595 2.10339 A23 2.12134 -0.00021 0.00000 -0.02393 -0.03250 2.08884 A24 1.96553 0.00003 0.00000 -0.00885 -0.01890 1.94663 A25 1.70233 0.00541 0.00000 0.05711 0.05736 1.75968 A26 2.16318 -0.00031 0.00000 -0.00284 -0.00310 2.16008 A27 2.13412 -0.00070 0.00000 -0.00966 -0.00948 2.12464 A28 1.75638 -0.00380 0.00000 -0.03895 -0.03880 1.71758 A29 1.97679 0.00086 0.00000 0.00913 0.00888 1.98568 D1 -0.02297 0.00026 0.00000 -0.00470 -0.00474 -0.02771 D2 3.12872 0.00013 0.00000 0.00703 0.00699 3.13571 D3 3.12636 0.00017 0.00000 -0.00907 -0.00914 3.11722 D4 -0.00514 0.00004 0.00000 0.00266 0.00260 -0.00254 D5 -0.00065 0.00013 0.00000 0.02880 0.02871 0.02806 D6 -3.13734 -0.00008 0.00000 0.02927 0.02917 -3.10817 D7 3.13352 0.00021 0.00000 0.03297 0.03292 -3.11675 D8 -0.00317 0.00001 0.00000 0.03344 0.03337 0.03020 D9 0.03088 -0.00051 0.00000 -0.04794 -0.04787 -0.01698 D10 3.04138 0.00040 0.00000 -0.02529 -0.02537 3.01601 D11 -3.12038 -0.00039 0.00000 -0.05920 -0.05917 3.10363 D12 -0.10988 0.00053 0.00000 -0.03655 -0.03668 -0.14656 D13 -0.01569 0.00039 0.00000 0.07537 0.07547 0.05977 D14 3.00371 0.00087 0.00000 0.02802 0.02803 3.03174 D15 -3.02601 -0.00013 0.00000 0.05474 0.05466 -2.97135 D16 -0.00660 0.00035 0.00000 0.00739 0.00722 0.00062 D17 -1.97214 0.00195 0.00000 -0.07657 -0.07662 -2.04876 D18 2.89446 -0.00036 0.00000 -0.11524 -0.11512 2.77934 D19 -0.09277 0.00085 0.00000 -0.08752 -0.08752 -0.18029 D20 1.03483 0.00263 0.00000 -0.05435 -0.05445 0.98038 D21 -0.38176 0.00032 0.00000 -0.09302 -0.09294 -0.47471 D22 2.91419 0.00153 0.00000 -0.06530 -0.06535 2.84885 D23 -0.00669 -0.00002 0.00000 -0.05455 -0.05462 -0.06131 D24 3.13904 0.00004 0.00000 -0.06321 -0.06333 3.07572 D25 -3.02747 -0.00065 0.00000 -0.00779 -0.00780 -3.03527 D26 0.11826 -0.00060 0.00000 -0.01646 -0.01651 0.10175 D27 0.44542 0.00071 0.00000 0.22843 0.22610 0.67151 D28 -3.04478 -0.00135 0.00000 -0.02571 -0.02350 -3.06828 D29 -2.82202 0.00129 0.00000 0.18040 0.17819 -2.64383 D30 -0.02904 -0.00077 0.00000 -0.07374 -0.07140 -0.10044 D31 0.01552 -0.00025 0.00000 0.00234 0.00225 0.01777 D32 -3.13117 -0.00003 0.00000 0.00188 0.00180 -3.12937 D33 -3.13040 -0.00030 0.00000 0.01141 0.01132 -3.11908 D34 0.00610 -0.00009 0.00000 0.01095 0.01087 0.01697 D35 1.78589 -0.00019 0.00000 0.01344 0.01335 1.79924 D36 2.34662 0.00038 0.00000 0.02242 0.02251 2.36913 D37 -0.70027 -0.00045 0.00000 -0.00843 -0.00885 -0.70912 D38 -2.88111 -0.00034 0.00000 -0.00517 -0.00478 -2.88589 Item Value Threshold Converged? Maximum Force 0.005411 0.000450 NO RMS Force 0.001269 0.000300 NO Maximum Displacement 0.402541 0.001800 NO RMS Displacement 0.086263 0.001200 NO Predicted change in Energy=-6.610781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.780617 0.342592 0.833788 2 6 0 1.883265 1.292217 0.473220 3 6 0 0.740615 0.980825 -0.377350 4 6 0 0.593454 -0.383144 -0.854515 5 6 0 1.556552 -1.371358 -0.389856 6 6 0 2.601223 -1.025576 0.403361 7 1 0 3.646314 0.576314 1.449847 8 1 0 1.997904 2.328536 0.792183 9 1 0 1.402323 -2.404201 -0.701792 10 1 0 3.327542 -1.765343 0.740881 11 16 0 -2.164739 -0.422842 0.083292 12 8 0 -1.885936 1.002549 0.238441 13 8 0 -1.962581 -1.464709 1.045654 14 6 0 -0.531573 -0.783089 -1.557684 15 1 0 -0.994119 -0.119264 -2.281428 16 1 0 -0.645528 -1.824318 -1.842312 17 6 0 -0.226978 1.930294 -0.601438 18 1 0 -0.910373 1.907504 -1.443428 19 1 0 -0.259795 2.854815 -0.037152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355374 0.000000 3 C 2.456788 1.458109 0.000000 4 C 2.856701 2.496663 1.452499 0.000000 5 C 2.435829 2.818913 2.489713 1.456033 0.000000 6 C 1.445452 2.427449 2.845526 2.454813 1.356501 7 H 1.087927 2.138845 3.456206 3.943425 3.397799 8 H 2.135028 1.090338 2.182867 3.469481 3.909120 9 H 3.435487 3.908383 3.464320 2.182261 1.089888 10 H 2.179712 3.392086 3.934980 3.454128 2.137802 11 S 5.060205 4.413593 3.259379 2.913534 3.869310 12 O 4.750442 3.787599 2.697859 3.043365 4.228583 13 O 5.080271 4.766430 3.913163 3.363590 3.801803 14 C 4.237559 3.776626 2.474478 1.385673 2.463768 15 H 4.915944 4.226073 2.800894 2.150837 3.413459 16 H 4.857518 4.633495 3.454900 2.141916 2.676558 17 C 3.691382 2.452581 1.374024 2.467620 3.758544 18 H 4.610647 3.443330 2.172790 2.802745 4.236350 19 H 4.039048 2.700907 2.151371 3.446810 4.613465 6 7 8 9 10 6 C 0.000000 7 H 2.180229 0.000000 8 H 3.430050 2.494004 0.000000 9 H 2.135259 4.306799 4.998547 0.000000 10 H 1.090282 2.467307 4.304696 2.489159 0.000000 11 S 4.814574 6.052612 5.039861 4.155246 5.692089 12 O 4.926975 5.679346 4.141145 4.827279 5.924021 13 O 4.629653 5.982378 5.489845 3.906250 5.307417 14 C 3.703905 5.324280 4.647831 2.664678 4.597934 15 H 4.577770 5.994986 4.938725 3.668667 5.524552 16 H 4.027708 5.917876 5.583412 2.414693 4.739373 17 C 4.212542 4.587310 2.655348 4.631688 5.300393 18 H 4.934054 5.559361 3.692329 4.948674 6.018383 19 H 4.841169 4.760296 2.462107 5.555325 5.900863 11 12 13 14 15 11 S 0.000000 12 O 1.460664 0.000000 13 O 1.432654 2.597081 0.000000 14 C 2.343034 2.872083 3.047911 0.000000 15 H 2.656014 2.898886 3.717206 1.085549 0.000000 16 H 2.824905 3.722811 3.194417 1.085430 1.794867 17 C 3.124263 2.078040 4.153466 2.893032 2.758906 18 H 3.055293 2.144609 4.321399 2.719528 2.194777 19 H 3.792935 2.480157 4.767625 3.952244 3.797520 16 17 18 19 16 H 0.000000 17 C 3.976439 0.000000 18 H 3.762413 1.084663 0.000000 19 H 5.030078 1.083621 1.816112 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 -2.860070 0.150766 -0.735236 2 6 0 -2.016115 1.172053 -0.449315 3 6 0 -0.810455 0.968112 0.344962 4 6 0 -0.539703 -0.367112 0.848570 5 6 0 -1.451853 -1.434648 0.463366 6 6 0 -2.559387 -1.187751 -0.279942 7 1 0 -3.771844 0.303933 -1.308641 8 1 0 -2.222337 2.187632 -0.788294 9 1 0 -1.206825 -2.444161 0.793066 10 1 0 -3.246998 -1.986970 -0.557707 11 16 0 2.160560 -0.238820 -0.238076 12 8 0 1.771298 1.157907 -0.414624 13 8 0 1.983811 -1.320670 -1.160495 14 6 0 0.647021 -0.664993 1.498986 15 1 0 1.097885 0.051306 2.178732 16 1 0 0.851099 -1.686542 1.803860 17 6 0 0.096240 1.990159 0.490798 18 1 0 0.823117 2.041095 1.294259 19 1 0 0.031995 2.897422 -0.098253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7028947 0.7717835 0.6567359 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 339.3777837852 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 -0.014514 0.008812 -0.007732 Ang= -2.14 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) = -0.314844569357E-02 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250354 0.000875370 -0.000157166 2 6 -0.000204302 -0.000629132 0.001103475 3 6 0.001370386 0.002151496 0.000202364 4 6 -0.011113200 -0.002217833 0.002354543 5 6 0.001559223 -0.000754799 0.001464711 6 6 -0.000600798 -0.000869280 -0.000572817 7 1 -0.000115871 -0.000099701 0.000086992 8 1 -0.000321174 -0.000126795 0.000408580 9 1 0.000198024 0.000182685 -0.000422175 10 1 0.000060825 0.000110086 -0.000037303 11 16 0.010489049 -0.000753054 -0.002044971 12 8 0.002118570 0.000649423 -0.002518489 13 8 -0.000644617 0.001804377 -0.003572201 14 6 0.007626336 0.001058004 -0.004007529 15 1 -0.004858458 -0.000084497 0.005584063 16 1 -0.002745613 0.000966426 0.002397697 17 6 -0.002204271 -0.001996828 -0.000528134 18 1 -0.000856829 -0.000709237 0.000632398 19 1 -0.000007632 0.000443290 -0.000374039 ------------------------------------------------------------------- Cartesian Forces: Max 0.011113200 RMS 0.002803841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028622107 RMS 0.005846287 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.10599 0.00433 0.00541 0.00839 0.01063 Eigenvalues --- 0.01322 0.01498 0.01714 0.02042 0.02185 Eigenvalues --- 0.02293 0.02312 0.02781 0.03024 0.03175 Eigenvalues --- 0.03582 0.04911 0.06723 0.07270 0.08388 Eigenvalues --- 0.08741 0.10341 0.10542 0.10939 0.11081 Eigenvalues --- 0.11161 0.11232 0.14727 0.14783 0.15832 Eigenvalues --- 0.16568 0.18789 0.23675 0.25650 0.26260 Eigenvalues --- 0.26603 0.27059 0.27245 0.27595 0.28067 Eigenvalues --- 0.28103 0.38775 0.39910 0.41032 0.43789 Eigenvalues --- 0.49054 0.54696 0.64882 0.69507 0.70768 Eigenvalues --- 0.75176 Eigenvectors required to have negative eigenvalues: R15 D27 D21 D18 D29 1 0.61763 -0.29339 0.29038 0.26782 -0.19511 A25 D20 R16 D22 D17 1 0.18130 0.17880 0.16343 0.15862 0.15624 RFO step: Lambda0=4.785204972D-03 Lambda=-9.02055534D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06438659 RMS(Int)= 0.00212669 Iteration 2 RMS(Cart)= 0.00259858 RMS(Int)= 0.00092800 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00092799 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56129 0.00033 0.00000 -0.00311 -0.00311 2.55818 R2 2.73151 0.00191 0.00000 0.00548 0.00551 2.73702 R3 2.05588 -0.00006 0.00000 -0.00010 -0.00010 2.05579 R4 2.75543 -0.00056 0.00000 0.00280 0.00278 2.75821 R5 2.06044 -0.00003 0.00000 0.00000 0.00000 2.06044 R6 2.74482 -0.00167 0.00000 0.01374 0.01372 2.75854 R7 2.59653 -0.00528 0.00000 -0.01058 -0.01058 2.58595 R8 2.75150 0.00117 0.00000 0.00773 0.00772 2.75923 R9 2.61854 -0.00259 0.00000 -0.01802 -0.01802 2.60052 R10 2.56342 0.00020 0.00000 -0.00414 -0.00412 2.55930 R11 2.05959 -0.00008 0.00000 -0.00031 -0.00031 2.05928 R12 2.06033 -0.00005 0.00000 -0.00023 -0.00023 2.06010 R13 2.76025 -0.00231 0.00000 -0.01564 -0.01564 2.74462 R14 2.70732 -0.00380 0.00000 -0.01100 -0.01100 2.69633 R15 3.92693 -0.01297 0.00000 0.07041 0.07031 3.99723 R16 4.05272 -0.00019 0.00000 0.03075 0.03087 4.08359 R17 2.05139 -0.00170 0.00000 -0.00297 -0.00297 2.04842 R18 2.05117 -0.00127 0.00000 -0.00364 -0.00364 2.04752 R19 2.04972 -0.00076 0.00000 -0.00024 -0.00026 2.04945 R20 2.04775 0.00018 0.00000 -0.00078 -0.00078 2.04697 A1 2.09646 0.00019 0.00000 0.00171 0.00164 2.09810 A2 2.12581 -0.00003 0.00000 0.00137 0.00141 2.12722 A3 2.06091 -0.00016 0.00000 -0.00308 -0.00305 2.05786 A4 2.12279 -0.00193 0.00000 0.00074 0.00061 2.12341 A5 2.11588 0.00099 0.00000 0.00219 0.00224 2.11813 A6 2.04431 0.00093 0.00000 -0.00282 -0.00276 2.04155 A7 2.06187 0.00276 0.00000 -0.00004 -0.00021 2.06166 A8 2.09372 0.01116 0.00000 0.01018 0.01027 2.10398 A9 2.12230 -0.01418 0.00000 -0.01035 -0.01027 2.11203 A10 2.05498 -0.00050 0.00000 -0.00289 -0.00322 2.05176 A11 2.11765 -0.00378 0.00000 0.00494 0.00484 2.12249 A12 2.09796 0.00396 0.00000 0.00306 0.00296 2.10092 A13 2.12117 -0.00099 0.00000 0.00135 0.00125 2.12242 A14 2.04681 0.00039 0.00000 -0.00362 -0.00357 2.04324 A15 2.11520 0.00059 0.00000 0.00228 0.00233 2.11753 A16 2.10713 0.00059 0.00000 0.00153 0.00147 2.10860 A17 2.05711 -0.00039 0.00000 -0.00324 -0.00321 2.05389 A18 2.11894 -0.00021 0.00000 0.00171 0.00174 2.12068 A19 2.22860 0.00365 0.00000 0.04318 0.04318 2.27178 A20 2.14733 -0.02040 0.00000 -0.03377 -0.03394 2.11339 A21 1.99907 -0.01352 0.00000 -0.01578 -0.01559 1.98348 A22 2.10339 0.00388 0.00000 0.04167 0.03693 2.14033 A23 2.08884 0.00232 0.00000 0.03105 0.02630 2.11514 A24 1.94663 -0.00105 0.00000 0.01625 0.01114 1.95777 A25 1.75968 -0.02862 0.00000 -0.05358 -0.05331 1.70637 A26 2.16008 0.00209 0.00000 0.00502 0.00451 2.16459 A27 2.12464 0.00349 0.00000 0.00955 0.00946 2.13410 A28 1.71758 0.01811 0.00000 0.03034 0.03049 1.74807 A29 1.98568 -0.00442 0.00000 -0.00743 -0.00785 1.97783 D1 -0.02771 -0.00109 0.00000 0.00368 0.00367 -0.02405 D2 3.13571 -0.00006 0.00000 -0.00238 -0.00237 3.13334 D3 3.11722 -0.00096 0.00000 0.00510 0.00507 3.12229 D4 -0.00254 0.00007 0.00000 -0.00095 -0.00097 -0.00350 D5 0.02806 -0.00109 0.00000 -0.01644 -0.01649 0.01157 D6 -3.10817 0.00013 0.00000 -0.01621 -0.01626 -3.12443 D7 -3.11675 -0.00121 0.00000 -0.01781 -0.01783 -3.13458 D8 0.03020 0.00001 0.00000 -0.01757 -0.01759 0.01261 D9 -0.01698 0.00326 0.00000 0.02751 0.02754 0.01055 D10 3.01601 -0.00029 0.00000 0.02469 0.02471 3.04072 D11 3.10363 0.00226 0.00000 0.03338 0.03338 3.13701 D12 -0.14656 -0.00129 0.00000 0.03056 0.03055 -0.11601 D13 0.05977 -0.00325 0.00000 -0.04528 -0.04523 0.01454 D14 3.03174 -0.00502 0.00000 -0.01085 -0.01084 3.02090 D15 -2.97135 -0.00132 0.00000 -0.04376 -0.04374 -3.01509 D16 0.00062 -0.00308 0.00000 -0.00934 -0.00935 -0.00873 D17 -2.04876 -0.00936 0.00000 0.03744 0.03737 -2.01139 D18 2.77934 0.00200 0.00000 0.09056 0.09068 2.87002 D19 -0.18029 -0.00576 0.00000 0.04093 0.04089 -0.13940 D20 0.98038 -0.01188 0.00000 0.03523 0.03515 1.01553 D21 -0.47471 -0.00053 0.00000 0.08835 0.08846 -0.38624 D22 2.84885 -0.00828 0.00000 0.03873 0.03868 2.88752 D23 -0.06131 0.00133 0.00000 0.03423 0.03420 -0.02711 D24 3.07572 0.00046 0.00000 0.03743 0.03737 3.11309 D25 -3.03527 0.00385 0.00000 0.00001 0.00005 -3.03522 D26 0.10175 0.00298 0.00000 0.00321 0.00322 0.10498 D27 0.67151 -0.00513 0.00000 -0.16384 -0.16469 0.50682 D28 -3.06828 0.00421 0.00000 0.00870 0.00948 -3.05880 D29 -2.64383 -0.00739 0.00000 -0.12914 -0.12993 -2.77376 D30 -0.10044 0.00195 0.00000 0.04339 0.04424 -0.05620 D31 0.01777 0.00096 0.00000 -0.00310 -0.00314 0.01463 D32 -3.12937 -0.00031 0.00000 -0.00336 -0.00340 -3.13278 D33 -3.11908 0.00186 0.00000 -0.00641 -0.00643 -3.12551 D34 0.01697 0.00060 0.00000 -0.00667 -0.00669 0.01027 D35 1.79924 0.00090 0.00000 -0.00646 -0.00651 1.79273 D36 2.36913 -0.00174 0.00000 -0.01601 -0.01597 2.35316 D37 -0.70912 0.00241 0.00000 0.01239 0.01199 -0.69712 D38 -2.88589 0.00156 0.00000 0.00879 0.00909 -2.87680 Item Value Threshold Converged? Maximum Force 0.028622 0.000450 NO RMS Force 0.005846 0.000300 NO Maximum Displacement 0.322762 0.001800 NO RMS Displacement 0.064419 0.001200 NO Predicted change in Energy=-2.253300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.743740 0.331487 0.865811 2 6 0 1.862544 1.289138 0.493005 3 6 0 0.739127 0.994320 -0.390956 4 6 0 0.575221 -0.377866 -0.861202 5 6 0 1.540543 -1.370559 -0.397887 6 6 0 2.571848 -1.033369 0.412608 7 1 0 3.592310 0.550968 1.510194 8 1 0 1.969672 2.320755 0.829354 9 1 0 1.394771 -2.397563 -0.731823 10 1 0 3.296320 -1.774365 0.751002 11 16 0 -2.045532 -0.449711 0.122284 12 8 0 -1.853417 0.984436 0.247757 13 8 0 -1.791783 -1.497454 1.057003 14 6 0 -0.531996 -0.766573 -1.580042 15 1 0 -1.084132 -0.085143 -2.217071 16 1 0 -0.683837 -1.802111 -1.860366 17 6 0 -0.203855 1.948952 -0.659390 18 1 0 -0.914354 1.887202 -1.476438 19 1 0 -0.229002 2.899259 -0.140132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353730 0.000000 3 C 2.457088 1.459579 0.000000 4 C 2.861508 2.503993 1.459756 0.000000 5 C 2.437535 2.823360 2.496991 1.460119 0.000000 6 C 1.448368 2.429735 2.848877 2.457396 1.354323 7 H 1.087875 2.138143 3.457106 3.948300 3.397468 8 H 2.134876 1.090340 2.182390 3.476352 3.913575 9 H 3.438002 3.912898 3.471444 2.183478 1.089724 10 H 2.180169 3.392245 3.938136 3.457426 2.136763 11 S 4.909198 4.293494 3.178516 2.800134 3.738779 12 O 4.684248 3.736490 2.670082 2.997322 4.181127 13 O 4.894134 4.630043 3.835496 3.245874 3.638297 14 C 4.233010 3.775884 2.475969 1.376137 2.461241 15 H 4.932580 4.232737 2.797179 2.162757 3.442476 16 H 4.871608 4.645238 3.464682 2.147564 2.696841 17 C 3.691984 2.456293 1.368428 2.462066 3.759051 18 H 4.613896 3.456524 2.170141 2.779906 4.219336 19 H 4.054944 2.714391 2.151507 3.450546 4.629155 6 7 8 9 10 6 C 0.000000 7 H 2.180862 0.000000 8 H 3.433138 2.495724 0.000000 9 H 2.134539 4.306930 5.003029 0.000000 10 H 1.090159 2.463972 4.305362 2.490589 0.000000 11 S 4.663168 5.891766 4.929228 4.044663 5.539438 12 O 4.866383 5.606922 4.091456 4.790429 5.863789 13 O 4.435301 5.778397 5.364614 3.763538 5.104812 14 C 3.698065 5.319339 4.647056 2.663087 4.594063 15 H 4.602231 6.013838 4.939106 3.701109 5.554393 16 H 4.044362 5.931533 5.592292 2.439013 4.760427 17 C 4.212831 4.590459 2.660604 4.631743 5.301275 18 H 4.924615 5.569157 3.717830 4.923994 6.008189 19 H 4.859614 4.779170 2.471586 5.571630 5.921552 11 12 13 14 15 11 S 0.000000 12 O 1.452388 0.000000 13 O 1.426834 2.611218 0.000000 14 C 2.299805 2.855352 3.012517 0.000000 15 H 2.555343 2.794848 3.635238 1.083977 0.000000 16 H 2.759365 3.684690 3.135507 1.083502 1.798737 17 C 3.123520 2.115246 4.164762 2.886062 2.709022 18 H 3.049039 2.160943 4.317882 2.683180 2.113647 19 H 3.818933 2.540813 4.817313 3.950124 3.735182 16 17 18 19 16 H 0.000000 17 C 3.967771 0.000000 18 H 3.716392 1.084523 0.000000 19 H 5.026825 1.083210 1.810990 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 -2.801271 0.122008 -0.742427 2 6 0 -1.973005 1.160594 -0.481854 3 6 0 -0.777634 0.999705 0.340080 4 6 0 -0.482026 -0.326990 0.872419 5 6 0 -1.397031 -1.411841 0.529183 6 6 0 -2.499330 -1.197827 -0.227999 7 1 0 -3.702495 0.241721 -1.339869 8 1 0 -2.178152 2.160180 -0.866020 9 1 0 -1.153922 -2.404213 0.908120 10 1 0 -3.185759 -2.007453 -0.476528 11 16 0 2.070211 -0.269424 -0.278027 12 8 0 1.763389 1.137367 -0.468369 13 8 0 1.838092 -1.386137 -1.135306 14 6 0 0.693975 -0.592299 1.536037 15 1 0 1.232007 0.163384 2.096815 16 1 0 0.940419 -1.595910 1.861623 17 6 0 0.105836 2.033522 0.492719 18 1 0 0.868570 2.071214 1.262788 19 1 0 0.027027 2.950772 -0.078057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6675213 0.8101002 0.6846117 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 341.0256846713 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 0.015706 -0.007719 0.002810 Ang= 2.03 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) = -0.532125940316E-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 0.000121666 -0.000018510 -0.000172541 2 6 -0.000305185 -0.000134581 0.000233368 3 6 0.000744044 -0.000147120 -0.000897085 4 6 -0.000154945 -0.000014275 0.000938494 5 6 -0.000099872 0.000069944 0.000015528 6 6 -0.000034839 0.000060171 0.000108525 7 1 -0.000060507 -0.000023853 0.000077740 8 1 -0.000142329 -0.000051423 0.000193697 9 1 0.000097255 0.000035601 -0.000151332 10 1 0.000033071 0.000011506 -0.000043278 11 16 -0.000568416 0.000018299 -0.000052444 12 8 0.001052159 0.000988120 -0.000453664 13 8 0.000209341 -0.000157212 -0.000002663 14 6 0.000523004 -0.000642083 -0.000834767 15 1 -0.000472545 0.000337386 0.000715841 16 1 0.000196392 -0.000068931 -0.000087535 17 6 -0.001287176 -0.000252546 0.000399558 18 1 -0.000185676 -0.000149534 0.000194242 19 1 0.000334558 0.000139040 -0.000181685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001287176 RMS 0.000413394 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 0.001204256 RMS 0.000322288 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 --- -0.09325 0.00397 0.00539 0.00838 0.01060 Eigenvalues --- 0.01407 0.01500 0.01689 0.01991 0.02095 Eigenvalues --- 0.02273 0.02316 0.02780 0.03027 0.03186 Eigenvalues --- 0.03537 0.04923 0.06735 0.07282 0.08383 Eigenvalues --- 0.08765 0.10344 0.10539 0.10939 0.11093 Eigenvalues --- 0.11162 0.11240 0.14741 0.14822 0.15903 Eigenvalues --- 0.16588 0.19445 0.24707 0.26193 0.26264 Eigenvalues --- 0.26753 0.27204 0.27478 0.27688 0.28068 Eigenvalues --- 0.28686 0.38972 0.39924 0.41563 0.43811 Eigenvalues --- 0.49231 0.55034 0.64893 0.69595 0.70830 Eigenvalues --- 0.75530 Eigenvectors required to have negative eigenvalues: R15 D27 D18 D21 D29 1 -0.63207 0.29420 -0.28504 -0.27926 0.19114 D19 R16 D22 D17 A25 1 -0.17982 -0.17625 -0.17403 -0.16006 -0.15713 RFO step: Lambda0=2.259119386D-06 Lambda=-3.63204122D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05273643 RMS(Int)= 0.00084230 Iteration 2 RMS(Cart)= 0.00121708 RMS(Int)= 0.00012671 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00012671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55818 -0.00003 0.00000 0.00073 0.00078 2.55896 R2 2.73702 -0.00020 0.00000 -0.00082 -0.00071 2.73631 R3 2.05579 -0.00001 0.00000 -0.00036 -0.00036 2.05543 R4 2.75821 -0.00002 0.00000 -0.00206 -0.00210 2.75610 R5 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R6 2.75854 0.00017 0.00000 -0.00290 -0.00300 2.75554 R7 2.58595 0.00073 0.00000 0.00535 0.00535 2.59131 R8 2.75923 -0.00008 0.00000 0.00001 -0.00004 2.75919 R9 2.60052 0.00001 0.00000 -0.00225 -0.00225 2.59827 R10 2.55930 -0.00007 0.00000 0.00008 0.00013 2.55942 R11 2.05928 0.00000 0.00000 -0.00054 -0.00054 2.05874 R12 2.06010 0.00000 0.00000 -0.00018 -0.00018 2.05992 R13 2.74462 0.00019 0.00000 0.00339 0.00339 2.74800 R14 2.69633 0.00015 0.00000 -0.00177 -0.00177 2.69456 R15 3.99723 -0.00073 0.00000 -0.10241 -0.10239 3.89485 R16 4.08359 -0.00050 0.00000 -0.01149 -0.01155 4.07204 R17 2.04842 0.00003 0.00000 -0.00162 -0.00162 2.04680 R18 2.04752 0.00006 0.00000 -0.00173 -0.00173 2.04579 R19 2.04945 0.00017 0.00000 0.00042 0.00049 2.04994 R20 2.04697 0.00003 0.00000 0.00095 0.00095 2.04792 A1 2.09810 -0.00001 0.00000 -0.00009 -0.00021 2.09788 A2 2.12722 0.00001 0.00000 -0.00017 -0.00012 2.12710 A3 2.05786 0.00000 0.00000 0.00025 0.00030 2.05817 A4 2.12341 0.00022 0.00000 0.00011 -0.00016 2.12325 A5 2.11813 -0.00011 0.00000 -0.00085 -0.00072 2.11741 A6 2.04155 -0.00011 0.00000 0.00081 0.00094 2.04249 A7 2.06166 -0.00031 0.00000 0.00015 -0.00037 2.06130 A8 2.10398 -0.00089 0.00000 -0.00164 -0.00149 2.10249 A9 2.11203 0.00120 0.00000 -0.00078 -0.00064 2.11139 A10 2.05176 0.00009 0.00000 0.00145 0.00098 2.05274 A11 2.12249 0.00038 0.00000 -0.00242 -0.00222 2.12027 A12 2.10092 -0.00044 0.00000 0.00231 0.00252 2.10344 A13 2.12242 0.00008 0.00000 -0.00070 -0.00099 2.12143 A14 2.04324 -0.00005 0.00000 -0.00017 -0.00003 2.04321 A15 2.11753 -0.00003 0.00000 0.00087 0.00101 2.11854 A16 2.10860 -0.00007 0.00000 -0.00006 -0.00019 2.10841 A17 2.05389 0.00003 0.00000 0.00005 0.00012 2.05401 A18 2.12068 0.00004 0.00000 0.00001 0.00008 2.12076 A19 2.27178 0.00011 0.00000 0.00276 0.00276 2.27455 A20 2.11339 0.00035 0.00000 0.01524 0.01511 2.12850 A21 1.98348 0.00003 0.00000 0.00776 0.00795 1.99143 A22 2.14033 -0.00002 0.00000 0.00381 0.00368 2.14400 A23 2.11514 -0.00006 0.00000 0.00039 0.00026 2.11540 A24 1.95777 0.00026 0.00000 0.00661 0.00647 1.96424 A25 1.70637 0.00091 0.00000 0.01012 0.01011 1.71649 A26 2.16459 0.00017 0.00000 -0.00303 -0.00339 2.16120 A27 2.13410 -0.00042 0.00000 -0.00448 -0.00467 2.12943 A28 1.74807 -0.00042 0.00000 -0.01121 -0.01118 1.73690 A29 1.97783 0.00019 0.00000 0.00280 0.00251 1.98034 D1 -0.02405 0.00003 0.00000 0.00067 0.00068 -0.02337 D2 3.13334 0.00003 0.00000 -0.00509 -0.00509 3.12825 D3 3.12229 0.00001 0.00000 0.00511 0.00512 3.12741 D4 -0.00350 0.00000 0.00000 -0.00065 -0.00065 -0.00415 D5 0.01157 -0.00011 0.00000 -0.02444 -0.02442 -0.01285 D6 -3.12443 -0.00011 0.00000 -0.02546 -0.02545 3.13331 D7 -3.13458 -0.00009 0.00000 -0.02870 -0.02869 3.11992 D8 0.01261 -0.00009 0.00000 -0.02973 -0.02972 -0.01711 D9 0.01055 0.00018 0.00000 0.04512 0.04510 0.05565 D10 3.04072 0.00029 0.00000 0.02221 0.02220 3.06292 D11 3.13701 0.00019 0.00000 0.05063 0.05062 -3.09556 D12 -0.11601 0.00029 0.00000 0.02771 0.02772 -0.08829 D13 0.01454 -0.00032 0.00000 -0.06622 -0.06623 -0.05170 D14 3.02090 -0.00014 0.00000 -0.05481 -0.05482 2.96608 D15 -3.01509 -0.00028 0.00000 -0.04314 -0.04316 -3.05825 D16 -0.00873 -0.00011 0.00000 -0.03173 -0.03174 -0.04047 D17 -2.01139 0.00050 0.00000 0.05929 0.05933 -1.95206 D18 2.87002 -0.00015 0.00000 0.00486 0.00486 2.87488 D19 -0.13940 0.00048 0.00000 0.05110 0.05109 -0.08831 D20 1.01553 0.00051 0.00000 0.03577 0.03579 1.05132 D21 -0.38624 -0.00015 0.00000 -0.01867 -0.01869 -0.40493 D22 2.88752 0.00049 0.00000 0.02758 0.02754 2.91507 D23 -0.02711 0.00026 0.00000 0.04534 0.04534 0.01823 D24 3.11309 0.00025 0.00000 0.04960 0.04961 -3.12049 D25 -3.03522 0.00002 0.00000 0.03445 0.03442 -3.00080 D26 0.10498 0.00001 0.00000 0.03871 0.03869 0.14367 D27 0.50682 -0.00086 0.00000 -0.03553 -0.03553 0.47129 D28 -3.05880 -0.00030 0.00000 -0.00272 -0.00268 -3.06148 D29 -2.77376 -0.00063 0.00000 -0.02387 -0.02392 -2.79768 D30 -0.05620 -0.00007 0.00000 0.00893 0.00893 -0.04726 D31 0.01463 -0.00005 0.00000 0.00019 0.00020 0.01483 D32 -3.13278 -0.00005 0.00000 0.00126 0.00127 -3.13150 D33 -3.12551 -0.00004 0.00000 -0.00425 -0.00426 -3.12976 D34 0.01027 -0.00004 0.00000 -0.00318 -0.00318 0.00709 D35 1.79273 -0.00027 0.00000 -0.02223 -0.02209 1.77064 D36 2.35316 -0.00016 0.00000 -0.01320 -0.01333 2.33983 D37 -0.69712 -0.00051 0.00000 -0.00189 -0.00205 -0.69918 D38 -2.87680 -0.00023 0.00000 0.00293 0.00303 -2.87378 Item Value Threshold Converged? Maximum Force 0.001204 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.152193 0.001800 NO RMS Displacement 0.052706 0.001200 NO Predicted change in Energy=-1.893656D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.721199 0.319437 0.887903 2 6 0 1.828617 1.269670 0.521757 3 6 0 0.736190 0.979114 -0.399819 4 6 0 0.581325 -0.392117 -0.870982 5 6 0 1.573463 -1.372322 -0.438838 6 6 0 2.591727 -1.033062 0.387243 7 1 0 3.544815 0.535385 1.564724 8 1 0 1.901589 2.290636 0.897446 9 1 0 1.460771 -2.389506 -0.812359 10 1 0 3.337390 -1.763214 0.702052 11 16 0 -2.053154 -0.393252 0.162478 12 8 0 -1.821111 1.040365 0.236901 13 8 0 -1.797855 -1.420100 1.118298 14 6 0 -0.532800 -0.788916 -1.572236 15 1 0 -1.122944 -0.107054 -2.172193 16 1 0 -0.677779 -1.823492 -1.856176 17 6 0 -0.207124 1.933312 -0.682707 18 1 0 -0.893731 1.874019 -1.520448 19 1 0 -0.222400 2.892900 -0.179331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354145 0.000000 3 C 2.456352 1.458466 0.000000 4 C 2.859904 2.501399 1.458168 0.000000 5 C 2.437128 2.822759 2.496358 1.460098 0.000000 6 C 1.447991 2.429611 2.848042 2.456757 1.354389 7 H 1.087687 2.138291 3.456110 3.946542 3.397034 8 H 2.134825 1.090339 2.182004 3.473845 3.912875 9 H 3.437723 3.912128 3.470275 2.183214 1.089440 10 H 2.179831 3.392239 3.937096 3.456911 2.136789 11 S 4.881456 4.238223 3.159115 2.829932 3.804275 12 O 4.645011 3.668002 2.636086 3.008506 4.219101 13 O 4.847775 4.554342 3.805561 3.267182 3.713858 14 C 4.227203 3.768139 2.472009 1.374948 2.461970 15 H 4.931888 4.226635 2.788808 2.163087 3.446162 16 H 4.865714 4.637266 3.460475 2.145876 2.698238 17 C 3.694115 2.456704 1.371261 2.462665 3.762602 18 H 4.613524 3.456446 2.171015 2.780822 4.218490 19 H 4.052959 2.707964 2.151763 3.451912 4.635147 6 7 8 9 10 6 C 0.000000 7 H 2.180566 0.000000 8 H 3.432721 2.495266 0.000000 9 H 2.134958 4.306826 5.002148 0.000000 10 H 1.090064 2.463896 4.305043 2.491462 0.000000 11 S 4.694123 5.845161 4.835641 4.157284 5.588013 12 O 4.877996 5.550790 3.982209 4.861658 5.889529 13 O 4.466842 5.706780 5.244447 3.909710 5.163500 14 C 3.696192 5.312366 4.637804 2.667139 4.593475 15 H 4.605104 6.013755 4.931471 3.705984 5.558663 16 H 4.043189 5.924285 5.582260 2.446083 4.761276 17 C 4.216365 4.591534 2.659179 4.635239 5.305227 18 H 4.923294 5.568744 3.719354 4.921658 6.005943 19 H 4.863486 4.774046 2.456319 5.580108 5.926916 11 12 13 14 15 11 S 0.000000 12 O 1.454180 0.000000 13 O 1.425898 2.613674 0.000000 14 C 2.340355 2.877324 3.039364 0.000000 15 H 2.529405 2.758214 3.606511 1.083122 0.000000 16 H 2.830584 3.726910 3.203871 1.082584 1.801166 17 C 3.087890 2.061065 4.125460 2.882334 2.687078 18 H 3.052379 2.154830 4.316439 2.687782 2.098085 19 H 3.777206 2.482138 4.771569 3.948709 3.712439 16 17 18 19 16 H 0.000000 17 C 3.963852 0.000000 18 H 3.718997 1.084784 0.000000 19 H 5.026284 1.083711 1.813119 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 -2.764198 0.193882 -0.784868 2 6 0 -1.896775 1.194918 -0.503421 3 6 0 -0.745391 0.987696 0.367495 4 6 0 -0.504935 -0.356027 0.880178 5 6 0 -1.473822 -1.393824 0.539409 6 6 0 -2.548353 -1.131054 -0.242067 7 1 0 -3.631175 0.347718 -1.423419 8 1 0 -2.034888 2.196219 -0.912275 9 1 0 -1.296367 -2.389746 0.943797 10 1 0 -3.276306 -1.904107 -0.488467 11 16 0 2.068785 -0.286016 -0.294377 12 8 0 1.769486 1.132382 -0.409301 13 8 0 1.809431 -1.359749 -1.196052 14 6 0 0.661206 -0.677096 1.534021 15 1 0 1.251207 0.052404 2.075206 16 1 0 0.866921 -1.692548 1.847911 17 6 0 0.168073 1.991557 0.562957 18 1 0 0.899878 1.994646 1.363712 19 1 0 0.113997 2.930289 0.024173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6607733 0.8076397 0.6903910 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 341.1376583912 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 -0.014050 0.002528 0.010907 Ang= -2.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535832652946E-02 A.U. after 16 cycles NFock= 15 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 0.000040671 -0.000259952 0.000069120 2 6 -0.000035758 0.000138525 -0.000335068 3 6 0.000049200 -0.000641007 0.000911583 4 6 0.000061712 0.000266158 0.000252772 5 6 -0.000163238 0.000035368 -0.000125557 6 6 0.000166959 0.000175901 0.000056389 7 1 0.000046687 0.000019685 -0.000053517 8 1 0.000072132 0.000040504 -0.000088558 9 1 -0.000065593 -0.000013203 0.000098518 10 1 -0.000028339 -0.000018897 0.000054050 11 16 0.001874290 -0.001360521 -0.000919218 12 8 0.000552544 0.000968042 -0.000424469 13 8 -0.000188672 0.000068055 -0.000050176 14 6 -0.001496133 0.000434110 0.000730714 15 1 0.000330830 -0.000104436 -0.000687803 16 1 -0.000400925 0.000199702 0.000409094 17 6 -0.000416229 0.000234866 -0.000039478 18 1 -0.000010647 -0.000022092 -0.000123373 19 1 -0.000389492 -0.000160808 0.000264976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001874290 RMS 0.000492464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006339438 RMS 0.001235177 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 --- -0.10116 -0.00338 0.00540 0.00842 0.01073 Eigenvalues --- 0.01472 0.01649 0.01699 0.02004 0.02108 Eigenvalues --- 0.02270 0.02313 0.02770 0.03021 0.03167 Eigenvalues --- 0.03548 0.04927 0.06788 0.07268 0.08390 Eigenvalues --- 0.08778 0.10345 0.10573 0.10940 0.11142 Eigenvalues --- 0.11162 0.11281 0.14743 0.14835 0.15947 Eigenvalues --- 0.16598 0.19672 0.24902 0.26263 0.26327 Eigenvalues --- 0.26817 0.27217 0.27545 0.27795 0.28069 Eigenvalues --- 0.29734 0.39024 0.39925 0.41963 0.43812 Eigenvalues --- 0.49271 0.55156 0.64897 0.69607 0.70862 Eigenvalues --- 0.75707 Eigenvectors required to have negative eigenvalues: R15 D27 D21 D18 D29 1 0.68814 -0.27505 0.25943 0.25226 -0.18595 R16 A25 D22 D19 R13 1 0.17141 0.17028 0.16612 0.15895 -0.13030 RFO step: Lambda0=2.935448843D-04 Lambda=-3.42405945D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13084860 RMS(Int)= 0.00843456 Iteration 2 RMS(Cart)= 0.01048041 RMS(Int)= 0.00137477 Iteration 3 RMS(Cart)= 0.00012771 RMS(Int)= 0.00136951 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00136951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55896 0.00026 0.00000 0.00178 0.00232 2.56128 R2 2.73631 0.00020 0.00000 -0.00407 -0.00338 2.73293 R3 2.05543 0.00001 0.00000 0.00096 0.00096 2.05639 R4 2.75610 -0.00034 0.00000 0.00144 0.00131 2.75741 R5 2.06044 0.00001 0.00000 0.00057 0.00057 2.06101 R6 2.75554 -0.00120 0.00000 -0.00694 -0.00764 2.74790 R7 2.59131 -0.00090 0.00000 0.00041 0.00041 2.59171 R8 2.75919 -0.00017 0.00000 -0.01119 -0.01171 2.74747 R9 2.59827 0.00089 0.00000 0.02014 0.02014 2.61842 R10 2.55942 0.00038 0.00000 0.00417 0.00434 2.56376 R11 2.05874 -0.00001 0.00000 -0.00018 -0.00018 2.05857 R12 2.05992 0.00001 0.00000 0.00073 0.00073 2.06066 R13 2.74800 0.00105 0.00000 0.02291 0.02291 2.77092 R14 2.69456 -0.00012 0.00000 0.01868 0.01868 2.71324 R15 3.89485 -0.00252 0.00000 0.18376 0.18389 4.07874 R16 4.07204 0.00044 0.00000 0.11782 0.11763 4.18966 R17 2.04680 0.00013 0.00000 0.01190 0.01190 2.05871 R18 2.04579 -0.00024 0.00000 0.00036 0.00036 2.04615 R19 2.04994 -0.00022 0.00000 0.00275 0.00289 2.05283 R20 2.04792 -0.00001 0.00000 -0.00402 -0.00402 2.04390 A1 2.09788 -0.00005 0.00000 -0.00001 -0.00133 2.09655 A2 2.12710 0.00002 0.00000 -0.00184 -0.00136 2.12574 A3 2.05817 0.00003 0.00000 0.00162 0.00210 2.06027 A4 2.12325 -0.00059 0.00000 -0.00108 -0.00343 2.11981 A5 2.11741 0.00030 0.00000 0.00018 0.00087 2.11828 A6 2.04249 0.00030 0.00000 0.00129 0.00201 2.04450 A7 2.06130 0.00086 0.00000 -0.00844 -0.01377 2.04752 A8 2.10249 0.00273 0.00000 -0.00744 -0.00793 2.09456 A9 2.11139 -0.00367 0.00000 0.00166 0.00115 2.11254 A10 2.05274 -0.00002 0.00000 0.00707 0.00320 2.05594 A11 2.12027 -0.00142 0.00000 -0.01680 -0.01485 2.10542 A12 2.10344 0.00138 0.00000 0.00967 0.01158 2.11502 A13 2.12143 -0.00030 0.00000 -0.00419 -0.00728 2.11414 A14 2.04321 0.00015 0.00000 0.00357 0.00482 2.04803 A15 2.11854 0.00015 0.00000 0.00053 0.00179 2.12033 A16 2.10841 0.00009 0.00000 -0.00151 -0.00325 2.10516 A17 2.05401 -0.00005 0.00000 0.00293 0.00372 2.05773 A18 2.12076 -0.00004 0.00000 -0.00134 -0.00056 2.12020 A19 2.27455 0.00014 0.00000 -0.07790 -0.07790 2.19665 A20 2.12850 -0.00358 0.00000 -0.03874 -0.03849 2.09001 A21 1.99143 -0.00216 0.00000 0.00231 0.00213 1.99357 A22 2.14400 -0.00009 0.00000 -0.04327 -0.04800 2.09600 A23 2.11540 0.00026 0.00000 -0.02037 -0.02511 2.09029 A24 1.96424 -0.00020 0.00000 0.00642 0.00093 1.96517 A25 1.71649 -0.00634 0.00000 -0.03775 -0.03784 1.67865 A26 2.16120 0.00010 0.00000 -0.01101 -0.01108 2.15012 A27 2.12943 0.00108 0.00000 0.00738 0.00758 2.13701 A28 1.73690 0.00357 0.00000 0.04986 0.04993 1.78682 A29 1.98034 -0.00087 0.00000 0.00561 0.00538 1.98572 D1 -0.02337 -0.00025 0.00000 0.02967 0.02938 0.00602 D2 3.12825 -0.00018 0.00000 -0.01828 -0.01869 3.10956 D3 3.12741 -0.00013 0.00000 0.05896 0.05897 -3.09680 D4 -0.00415 -0.00005 0.00000 0.01101 0.01090 0.00675 D5 -0.01285 0.00000 0.00000 -0.09971 -0.09946 -0.11231 D6 3.13331 0.00018 0.00000 -0.11934 -0.11900 3.01431 D7 3.11992 -0.00012 0.00000 -0.12787 -0.12798 2.99194 D8 -0.01711 0.00006 0.00000 -0.14751 -0.14751 -0.16463 D9 0.05565 0.00032 0.00000 0.12125 0.12033 0.17598 D10 3.06292 -0.00065 0.00000 0.00276 0.00288 3.06580 D11 -3.09556 0.00025 0.00000 0.16723 0.16645 -2.92911 D12 -0.08829 -0.00072 0.00000 0.04874 0.04899 -0.03929 D13 -0.05170 -0.00012 0.00000 -0.20031 -0.20012 -0.25181 D14 2.96608 -0.00056 0.00000 -0.20014 -0.19984 2.76624 D15 -3.05825 0.00034 0.00000 -0.08044 -0.08064 -3.13889 D16 -0.04047 -0.00010 0.00000 -0.08028 -0.08036 -0.12083 D17 -1.95206 -0.00187 0.00000 0.11455 0.11484 -1.83721 D18 2.87488 0.00060 0.00000 0.16683 0.16688 3.04176 D19 -0.08831 -0.00153 0.00000 0.15198 0.15216 0.06385 D20 1.05132 -0.00250 0.00000 -0.00819 -0.00825 1.04307 D21 -0.40493 -0.00003 0.00000 0.04409 0.04379 -0.36114 D22 2.91507 -0.00216 0.00000 0.02924 0.02907 2.94414 D23 0.01823 -0.00017 0.00000 0.13865 0.13875 0.15698 D24 -3.12049 -0.00023 0.00000 0.17456 0.17482 -2.94567 D25 -3.00080 0.00047 0.00000 0.14046 0.14044 -2.86036 D26 0.14367 0.00041 0.00000 0.17636 0.17651 0.32018 D27 0.47129 0.00090 0.00000 0.22223 0.22117 0.69247 D28 -3.06148 0.00076 0.00000 0.04300 0.04435 -3.01713 D29 -2.79768 0.00034 0.00000 0.22214 0.22079 -2.57689 D30 -0.04726 0.00020 0.00000 0.04291 0.04396 -0.00330 D31 0.01483 0.00022 0.00000 0.01169 0.01207 0.02690 D32 -3.13150 0.00003 0.00000 0.03210 0.03233 -3.09918 D33 -3.12976 0.00028 0.00000 -0.02576 -0.02550 3.12792 D34 0.00709 0.00010 0.00000 -0.00535 -0.00525 0.00184 D35 1.77064 0.00039 0.00000 -0.09823 -0.09782 1.67282 D36 2.33983 -0.00006 0.00000 -0.11292 -0.11333 2.22650 D37 -0.69918 0.00097 0.00000 0.06938 0.06911 -0.63007 D38 -2.87378 0.00071 0.00000 0.05845 0.05887 -2.81491 Item Value Threshold Converged? Maximum Force 0.006339 0.000450 NO RMS Force 0.001235 0.000300 NO Maximum Displacement 0.536720 0.001800 NO RMS Displacement 0.132125 0.001200 NO Predicted change in Energy=-1.296308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.631522 0.276791 0.954750 2 6 0 1.765905 1.242816 0.561636 3 6 0 0.759728 0.991847 -0.464893 4 6 0 0.569183 -0.385695 -0.889813 5 6 0 1.584964 -1.356851 -0.517160 6 6 0 2.577488 -1.035927 0.350303 7 1 0 3.356837 0.445190 1.748300 8 1 0 1.769089 2.230467 1.024269 9 1 0 1.537654 -2.336960 -0.990261 10 1 0 3.364340 -1.747099 0.603649 11 16 0 -1.958644 -0.428234 0.221539 12 8 0 -1.828215 1.032251 0.226282 13 8 0 -1.513835 -1.315742 1.258821 14 6 0 -0.612269 -0.780305 -1.496740 15 1 0 -1.101825 -0.125363 -2.216617 16 1 0 -0.786714 -1.828931 -1.702542 17 6 0 -0.158435 1.961632 -0.777047 18 1 0 -0.870966 1.865933 -1.591427 19 1 0 -0.137620 2.945982 -0.329338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355373 0.000000 3 C 2.455667 1.459157 0.000000 4 C 2.845090 2.488151 1.454127 0.000000 5 C 2.435280 2.820427 2.490005 1.453900 0.000000 6 C 1.446203 2.428168 2.842651 2.448260 1.356683 7 H 1.088192 2.139029 3.455724 3.926961 3.393994 8 H 2.136697 1.090639 2.184169 3.456557 3.908805 9 H 3.436758 3.908361 3.458632 2.180702 1.089347 10 H 2.180923 3.390628 3.927799 3.449167 2.138852 11 S 4.701519 4.096381 3.142828 2.761670 3.736999 12 O 4.581554 3.615867 2.678956 3.000626 4.232056 13 O 4.451135 4.217698 3.669502 3.133780 3.571883 14 C 4.201123 3.739738 2.467308 1.385607 2.473825 15 H 4.914995 4.220720 2.789637 2.149523 3.409332 16 H 4.814519 4.591078 3.446744 2.140541 2.693110 17 C 3.690754 2.451907 1.371476 2.460099 3.757566 18 H 4.612571 3.460787 2.166165 2.763354 4.191894 19 H 4.054825 2.705183 2.154589 3.451634 4.638636 6 7 8 9 10 6 C 0.000000 7 H 2.180708 0.000000 8 H 3.431774 2.496473 0.000000 9 H 2.138002 4.306913 4.997328 0.000000 10 H 1.090452 2.473139 4.306133 2.495048 0.000000 11 S 4.578468 5.598947 4.648555 4.163628 5.497233 12 O 4.868569 5.435617 3.874674 4.915347 5.901679 13 O 4.200313 5.202299 4.838203 3.925919 4.940841 14 C 3.694788 5.271235 4.592505 2.702196 4.599972 15 H 4.577723 5.993810 4.929039 3.655402 5.525446 16 H 4.020060 5.852260 5.517820 2.483571 4.749364 17 C 4.212072 4.586295 2.651860 4.626021 5.298202 18 H 4.907438 5.571948 3.734253 4.881308 5.984161 19 H 4.867168 4.773025 2.445353 5.581473 5.929519 11 12 13 14 15 11 S 0.000000 12 O 1.466305 0.000000 13 O 1.435785 2.584190 0.000000 14 C 2.211145 2.780772 2.948326 0.000000 15 H 2.602013 2.799191 3.696677 1.089421 0.000000 16 H 2.652821 3.604365 3.092206 1.082775 1.807128 17 C 3.154264 2.158375 4.089381 2.870913 2.705161 18 H 3.119790 2.217074 4.319751 2.660539 2.099862 19 H 3.873620 2.613272 4.751685 3.933617 3.731578 16 17 18 19 16 H 0.000000 17 C 3.952169 0.000000 18 H 3.697495 1.086312 0.000000 19 H 5.010669 1.081583 1.815812 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 -2.641454 0.188551 -0.853571 2 6 0 -1.772689 1.194239 -0.587350 3 6 0 -0.709428 1.040579 0.400073 4 6 0 -0.473357 -0.295165 0.924042 5 6 0 -1.490882 -1.306180 0.686737 6 6 0 -2.533267 -1.069645 -0.148771 7 1 0 -3.410546 0.282473 -1.617665 8 1 0 -1.817093 2.140697 -1.127478 9 1 0 -1.401995 -2.243714 1.234283 10 1 0 -3.320294 -1.808950 -0.300766 11 16 0 1.992385 -0.396578 -0.315577 12 8 0 1.837198 1.056891 -0.431331 13 8 0 1.508312 -1.371334 -1.252061 14 6 0 0.745104 -0.624038 1.495972 15 1 0 1.260969 0.093592 2.132940 16 1 0 0.947924 -1.650085 1.776140 17 6 0 0.207449 2.044062 0.582567 18 1 0 0.963650 2.024134 1.362206 19 1 0 0.146289 2.988229 0.058515 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6288919 0.8454121 0.7294771 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 342.9277800028 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 0.015886 -0.008397 0.017184 Ang= 2.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166327789839E-02 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 1.0000 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 -0.001071150 0.000646878 0.001430780 2 6 0.002492553 -0.000164264 -0.000508694 3 6 -0.006196392 0.001133362 0.007682881 4 6 0.001212755 0.000783522 -0.001596778 5 6 0.001914606 -0.000104232 -0.000142504 6 6 0.000932403 -0.000384103 -0.001598721 7 1 0.000936409 0.000357045 -0.001063036 8 1 0.001190266 0.000533823 -0.001362633 9 1 -0.001176113 -0.000506947 0.001597242 10 1 -0.000712374 -0.000295592 0.001024007 11 16 0.001335791 0.005226190 -0.000259913 12 8 0.003538230 0.000834928 -0.003243146 13 8 -0.000980630 -0.000705805 -0.001264136 14 6 0.004217750 -0.002306379 -0.004310041 15 1 -0.004363835 -0.000757530 0.004961055 16 1 -0.000318591 -0.001447724 -0.002405057 17 6 -0.001614997 -0.003293790 -0.001350597 18 1 0.000266928 0.000791546 0.000600668 19 1 -0.001603606 -0.000340929 0.001808624 ------------------------------------------------------------------- Cartesian Forces: Max 0.007682881 RMS 0.002310926 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 0.006606534 RMS 0.002461109 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10118 0.00381 0.00540 0.00842 0.01076 Eigenvalues --- 0.01488 0.01692 0.01715 0.02098 0.02256 Eigenvalues --- 0.02306 0.02614 0.02767 0.03018 0.03153 Eigenvalues --- 0.03589 0.04926 0.06891 0.07322 0.08371 Eigenvalues --- 0.08754 0.10343 0.10678 0.10935 0.11149 Eigenvalues --- 0.11188 0.11479 0.14721 0.14802 0.15878 Eigenvalues --- 0.16495 0.19756 0.24875 0.26251 0.26331 Eigenvalues --- 0.26860 0.27209 0.27538 0.27798 0.28067 Eigenvalues --- 0.29885 0.39005 0.39931 0.41992 0.43850 Eigenvalues --- 0.49277 0.55152 0.64827 0.69593 0.70840 Eigenvalues --- 0.75893 Eigenvectors required to have negative eigenvalues: R15 D27 D21 D18 D29 1 -0.68703 0.27348 -0.25835 -0.25099 0.18572 A25 R16 D22 D19 R13 1 -0.17152 -0.17006 -0.16577 -0.15842 0.13103 RFO step: Lambda0=6.443036114D-07 Lambda=-5.72005863D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08090528 RMS(Int)= 0.00360495 Iteration 2 RMS(Cart)= 0.00391585 RMS(Int)= 0.00073888 Iteration 3 RMS(Cart)= 0.00001817 RMS(Int)= 0.00073871 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56128 -0.00064 0.00000 -0.00307 -0.00292 2.55837 R2 2.73293 0.00000 0.00000 0.00387 0.00398 2.73690 R3 2.05639 -0.00010 0.00000 -0.00072 -0.00072 2.05567 R4 2.75741 0.00168 0.00000 0.00161 0.00166 2.75907 R5 2.06101 -0.00009 0.00000 -0.00033 -0.00033 2.06068 R6 2.74790 0.00552 0.00000 0.01022 0.01011 2.75801 R7 2.59171 0.00199 0.00000 -0.00430 -0.00430 2.58741 R8 2.74747 0.00157 0.00000 0.01104 0.01090 2.75837 R9 2.61842 0.00245 0.00000 -0.01611 -0.01611 2.60230 R10 2.56376 -0.00058 0.00000 -0.00390 -0.00394 2.55982 R11 2.05857 -0.00019 0.00000 -0.00019 -0.00019 2.05837 R12 2.06066 -0.00008 0.00000 -0.00070 -0.00070 2.05996 R13 2.77092 -0.00453 0.00000 -0.02207 -0.02207 2.74885 R14 2.71324 -0.00078 0.00000 -0.01563 -0.01563 2.69761 R15 4.07874 -0.00343 0.00000 -0.09173 -0.09163 3.98711 R16 4.18966 -0.00456 0.00000 -0.06211 -0.06223 4.12743 R17 2.05871 -0.00177 0.00000 -0.01072 -0.01072 2.04798 R18 2.04615 0.00191 0.00000 0.00224 0.00224 2.04839 R19 2.05283 0.00046 0.00000 -0.00331 -0.00325 2.04958 R20 2.04390 0.00041 0.00000 0.00329 0.00329 2.04718 A1 2.09655 0.00022 0.00000 0.00150 0.00114 2.09769 A2 2.12574 -0.00005 0.00000 0.00134 0.00142 2.12716 A3 2.06027 -0.00014 0.00000 -0.00213 -0.00205 2.05822 A4 2.11981 0.00166 0.00000 0.00444 0.00392 2.12373 A5 2.11828 -0.00074 0.00000 -0.00026 -0.00024 2.11804 A6 2.04450 -0.00087 0.00000 -0.00311 -0.00309 2.04141 A7 2.04752 -0.00206 0.00000 0.01022 0.00823 2.05575 A8 2.09456 -0.00375 0.00000 0.00722 0.00614 2.10069 A9 2.11254 0.00661 0.00000 0.00418 0.00312 2.11567 A10 2.05594 -0.00079 0.00000 -0.00249 -0.00336 2.05258 A11 2.10542 0.00588 0.00000 0.01468 0.01512 2.12055 A12 2.11502 -0.00518 0.00000 -0.01216 -0.01172 2.10331 A13 2.11414 0.00108 0.00000 0.00716 0.00629 2.12044 A14 2.04803 -0.00054 0.00000 -0.00485 -0.00456 2.04347 A15 2.12033 -0.00050 0.00000 -0.00144 -0.00114 2.11919 A16 2.10516 0.00002 0.00000 0.00280 0.00227 2.10743 A17 2.05773 -0.00012 0.00000 -0.00361 -0.00336 2.05437 A18 2.12020 0.00010 0.00000 0.00092 0.00117 2.12137 A19 2.19665 0.00419 0.00000 0.06913 0.06913 2.26577 A20 2.09001 -0.00070 0.00000 0.01597 0.01602 2.10603 A21 1.99357 -0.00186 0.00000 -0.00327 -0.00330 1.99026 A22 2.09600 0.00451 0.00000 0.05106 0.04769 2.14369 A23 2.09029 0.00006 0.00000 0.02273 0.01934 2.10963 A24 1.96517 -0.00208 0.00000 -0.00329 -0.00694 1.95823 A25 1.67865 0.00624 0.00000 0.02608 0.02599 1.70463 A26 2.15012 0.00227 0.00000 0.01085 0.01079 2.16091 A27 2.13701 -0.00255 0.00000 -0.00467 -0.00456 2.13245 A28 1.78682 -0.00305 0.00000 -0.04232 -0.04230 1.74452 A29 1.98572 -0.00008 0.00000 -0.00529 -0.00537 1.98035 D1 0.00602 0.00039 0.00000 -0.00715 -0.00728 -0.00126 D2 3.10956 0.00198 0.00000 0.02684 0.02666 3.13623 D3 -3.09680 -0.00074 0.00000 -0.02911 -0.02911 -3.12591 D4 0.00675 0.00085 0.00000 0.00488 0.00483 0.01158 D5 -0.11231 0.00011 0.00000 0.05113 0.05124 -0.06107 D6 3.01431 0.00047 0.00000 0.05948 0.05965 3.07396 D7 2.99194 0.00120 0.00000 0.07235 0.07230 3.06424 D8 -0.16463 0.00156 0.00000 0.08071 0.08071 -0.08392 D9 0.17598 -0.00094 0.00000 -0.07175 -0.07212 0.10387 D10 3.06580 0.00347 0.00000 0.02228 0.02224 3.08804 D11 -2.92911 -0.00247 0.00000 -0.10441 -0.10469 -3.03379 D12 -0.03929 0.00194 0.00000 -0.01038 -0.01033 -0.04962 D13 -0.25181 0.00091 0.00000 0.10861 0.10857 -0.14325 D14 2.76624 -0.00031 0.00000 0.10800 0.10806 2.87430 D15 -3.13889 -0.00195 0.00000 0.01308 0.01289 -3.12599 D16 -0.12083 -0.00318 0.00000 0.01247 0.01238 -0.10845 D17 -1.83721 -0.00253 0.00000 -0.07154 -0.07141 -1.90863 D18 3.04176 -0.00553 0.00000 -0.10015 -0.10020 2.94155 D19 0.06385 -0.00270 0.00000 -0.10667 -0.10662 -0.04277 D20 1.04307 0.00070 0.00000 0.02695 0.02699 1.07006 D21 -0.36114 -0.00229 0.00000 -0.00166 -0.00180 -0.36294 D22 2.94414 0.00053 0.00000 -0.00818 -0.00822 2.93592 D23 0.15698 0.00007 0.00000 -0.06946 -0.06940 0.08757 D24 -2.94567 -0.00129 0.00000 -0.09433 -0.09419 -3.03986 D25 -2.86036 0.00047 0.00000 -0.07085 -0.07089 -2.93126 D26 0.32018 -0.00089 0.00000 -0.09573 -0.09568 0.22450 D27 0.69247 -0.00501 0.00000 -0.15695 -0.15754 0.53493 D28 -3.01713 -0.00075 0.00000 -0.01895 -0.01835 -3.03549 D29 -2.57689 -0.00593 0.00000 -0.15680 -0.15739 -2.73428 D30 -0.00330 -0.00166 0.00000 -0.01880 -0.01821 -0.02151 D31 0.02690 -0.00049 0.00000 -0.01166 -0.01147 0.01542 D32 -3.09918 -0.00085 0.00000 -0.02028 -0.02017 -3.11935 D33 3.12792 0.00093 0.00000 0.01419 0.01432 -3.14095 D34 0.00184 0.00057 0.00000 0.00557 0.00562 0.00747 D35 1.67282 0.00023 0.00000 0.05377 0.05386 1.72668 D36 2.22650 0.00033 0.00000 0.06110 0.06101 2.28751 D37 -0.63007 -0.00360 0.00000 -0.03788 -0.03804 -0.66811 D38 -2.81491 -0.00217 0.00000 -0.02976 -0.02957 -2.84448 Item Value Threshold Converged? Maximum Force 0.006607 0.000450 NO RMS Force 0.002461 0.000300 NO Maximum Displacement 0.412994 0.001800 NO RMS Displacement 0.081114 0.001200 NO Predicted change in Energy=-3.430712D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.686754 0.299933 0.922398 2 6 0 1.800354 1.253266 0.550505 3 6 0 0.741576 0.980297 -0.417060 4 6 0 0.580033 -0.394680 -0.879026 5 6 0 1.597877 -1.364257 -0.485910 6 6 0 2.601675 -1.032416 0.360971 7 1 0 3.467935 0.495722 1.653672 8 1 0 1.843791 2.261035 0.964788 9 1 0 1.522960 -2.363037 -0.914021 10 1 0 3.373829 -1.749856 0.639074 11 16 0 -2.041017 -0.375567 0.189818 12 8 0 -1.842504 1.065013 0.225319 13 8 0 -1.732382 -1.365327 1.171103 14 6 0 -0.559942 -0.804412 -1.533951 15 1 0 -1.149297 -0.142359 -2.157530 16 1 0 -0.712092 -1.847626 -1.785991 17 6 0 -0.178470 1.945792 -0.726963 18 1 0 -0.872874 1.873537 -1.556978 19 1 0 -0.180018 2.916743 -0.246508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353830 0.000000 3 C 2.457796 1.460036 0.000000 4 C 2.857603 2.499694 1.459476 0.000000 5 C 2.436907 2.822513 2.496983 1.459666 0.000000 6 C 1.448307 2.429482 2.848915 2.455878 1.354598 7 H 1.087813 2.138148 3.457713 3.943013 3.396241 8 H 2.135019 1.090466 2.182813 3.471247 3.912511 9 H 3.437770 3.911449 3.469210 2.182834 1.089244 10 H 2.180362 3.391521 3.936739 3.456360 2.137354 11 S 4.831646 4.187998 3.154282 2.830670 3.830884 12 O 4.646014 3.662185 2.664075 3.036275 4.271232 13 O 4.729029 4.440991 3.760942 3.239204 3.719720 14 C 4.218325 3.761647 2.475193 1.377080 2.463331 15 H 4.939318 4.240479 2.804459 2.165368 3.440103 16 H 4.847632 4.624622 3.461830 2.145512 2.694404 17 C 3.693069 2.455048 1.369199 2.465007 3.764298 18 H 4.614595 3.460111 2.168810 2.777655 4.211307 19 H 4.053693 2.706337 2.151336 3.455906 4.641680 6 7 8 9 10 6 C 0.000000 7 H 2.180983 0.000000 8 H 3.433046 2.495744 0.000000 9 H 2.135364 4.306794 5.001490 0.000000 10 H 1.090084 2.465945 4.305155 2.492751 0.000000 11 S 4.692051 5.766331 4.758569 4.227344 5.604557 12 O 4.916131 5.528567 3.945383 4.937203 5.941785 13 O 4.421673 5.544337 5.097262 3.992546 5.148233 14 C 3.693039 5.298592 4.628023 2.674342 4.592434 15 H 4.604871 6.020900 4.948105 3.690350 5.555512 16 H 4.031757 5.898744 5.566005 2.453862 4.752394 17 C 4.216934 4.589815 2.655361 4.636363 5.304970 18 H 4.918901 5.572187 3.726892 4.909376 5.998842 19 H 4.868543 4.772797 2.448059 5.587646 5.932220 11 12 13 14 15 11 S 0.000000 12 O 1.454627 0.000000 13 O 1.427516 2.610209 0.000000 14 C 2.312763 2.869625 3.001093 0.000000 15 H 2.521824 2.759755 3.593806 1.083746 0.000000 16 H 2.799432 3.715732 3.165123 1.083959 1.799201 17 C 3.114205 2.109886 4.120777 2.891431 2.710977 18 H 3.078039 2.184142 4.321045 2.696270 2.121534 19 H 3.806968 2.532860 4.770281 3.955863 3.734918 16 17 18 19 16 H 0.000000 17 C 3.974457 0.000000 18 H 3.731669 1.084593 0.000000 19 H 5.035109 1.083322 1.812639 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 -2.717671 0.221753 -0.829136 2 6 0 -1.837945 1.208456 -0.536982 3 6 0 -0.727338 0.996813 0.386849 4 6 0 -0.510091 -0.355432 0.891137 5 6 0 -1.521695 -1.362151 0.584868 6 6 0 -2.573018 -1.085824 -0.223401 7 1 0 -3.537794 0.371633 -1.527900 8 1 0 -1.925972 2.198358 -0.985827 9 1 0 -1.401787 -2.341830 1.045632 10 1 0 -3.339910 -1.830686 -0.436333 11 16 0 2.055061 -0.318017 -0.305229 12 8 0 1.819877 1.115282 -0.384487 13 8 0 1.723731 -1.351406 -1.232661 14 6 0 0.669850 -0.713853 1.504019 15 1 0 1.272241 -0.015210 2.072815 16 1 0 0.859467 -1.742925 1.786903 17 6 0 0.182695 1.994050 0.615023 18 1 0 0.917911 1.969405 1.412012 19 1 0 0.137293 2.945652 0.099291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6488366 0.8114687 0.6980154 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 341.2173796743 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999746 -0.019250 0.008376 -0.008229 Ang= -2.58 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) = -0.486095901510E-02 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000408672 0.000075217 0.000422733 2 6 0.000468952 0.000146298 -0.000409089 3 6 -0.001947592 0.000104739 0.001743530 4 6 -0.001849728 -0.000247816 -0.000567911 5 6 0.000423440 0.000102031 0.000379691 6 6 0.000177334 -0.000049961 -0.000754700 7 1 0.000460516 0.000189486 -0.000545011 8 1 0.000294689 0.000126926 -0.000349896 9 1 -0.000441463 -0.000227446 0.000573728 10 1 -0.000330340 -0.000165228 0.000469342 11 16 0.001325969 -0.000114441 0.000275124 12 8 0.001317333 -0.000606370 -0.000972300 13 8 -0.000679597 0.000370651 0.000112646 14 6 0.001908932 0.000656539 -0.001548378 15 1 -0.000243079 0.000327845 0.000451196 16 1 -0.000150488 0.000370421 0.000281357 17 6 0.000388459 -0.000718026 -0.000272623 18 1 0.000006329 -0.000008605 0.000162567 19 1 -0.000720994 -0.000332259 0.000547993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947592 RMS 0.000705077 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 0.003256952 RMS 0.000807646 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08929 -0.00104 0.00534 0.00843 0.01075 Eigenvalues --- 0.01443 0.01651 0.01786 0.02078 0.02256 Eigenvalues --- 0.02303 0.02583 0.02777 0.03022 0.03183 Eigenvalues --- 0.03563 0.04941 0.06953 0.07340 0.08387 Eigenvalues --- 0.08793 0.10349 0.10719 0.10940 0.11160 Eigenvalues --- 0.11201 0.11967 0.14739 0.14828 0.16006 Eigenvalues --- 0.16631 0.19852 0.24827 0.26261 0.26301 Eigenvalues --- 0.26874 0.27216 0.27528 0.27804 0.28068 Eigenvalues --- 0.29556 0.39037 0.39949 0.41961 0.43947 Eigenvalues --- 0.49244 0.55092 0.64881 0.69615 0.70869 Eigenvalues --- 0.76018 Eigenvectors required to have negative eigenvalues: R15 D27 D18 D21 R16 1 -0.70572 0.25540 -0.25342 -0.25081 -0.17720 D29 D19 D22 A25 R13 1 0.16989 -0.16794 -0.16533 -0.16371 0.12755 RFO step: Lambda0=2.851452220D-05 Lambda=-3.56984159D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.19838856 RMS(Int)= 0.02236775 Iteration 2 RMS(Cart)= 0.04244505 RMS(Int)= 0.00268401 Iteration 3 RMS(Cart)= 0.00079798 RMS(Int)= 0.00264571 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00264571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55837 -0.00003 0.00000 -0.00067 0.00094 2.55931 R2 2.73690 0.00046 0.00000 -0.00106 0.00137 2.73827 R3 2.05567 0.00000 0.00000 0.00020 0.00020 2.05587 R4 2.75907 -0.00018 0.00000 -0.00382 -0.00459 2.75447 R5 2.06068 0.00000 0.00000 -0.00061 -0.00061 2.06007 R6 2.75801 -0.00091 0.00000 0.00026 -0.00219 2.75582 R7 2.58741 -0.00206 0.00000 -0.00210 -0.00210 2.58531 R8 2.75837 0.00015 0.00000 0.00115 -0.00034 2.75803 R9 2.60230 -0.00127 0.00000 -0.00809 -0.00809 2.59422 R10 2.55982 -0.00003 0.00000 -0.00189 -0.00100 2.55882 R11 2.05837 0.00001 0.00000 0.00200 0.00200 2.06037 R12 2.05996 -0.00001 0.00000 0.00051 0.00051 2.06047 R13 2.74885 -0.00035 0.00000 -0.00487 -0.00487 2.74398 R14 2.69761 -0.00033 0.00000 -0.00070 -0.00070 2.69691 R15 3.98711 -0.00197 0.00000 -0.00804 -0.00797 3.97914 R16 4.12743 0.00044 0.00000 -0.09937 -0.09945 4.02798 R17 2.04798 0.00007 0.00000 0.00608 0.00608 2.05406 R18 2.04839 -0.00040 0.00000 -0.00787 -0.00787 2.04051 R19 2.04958 -0.00042 0.00000 0.00190 0.00191 2.05149 R20 2.04718 -0.00005 0.00000 -0.00184 -0.00184 2.04534 A1 2.09769 -0.00001 0.00000 0.00248 -0.00093 2.09676 A2 2.12716 0.00002 0.00000 -0.00048 0.00114 2.12830 A3 2.05822 -0.00001 0.00000 -0.00172 -0.00010 2.05812 A4 2.12373 -0.00056 0.00000 0.00047 -0.00627 2.11745 A5 2.11804 0.00027 0.00000 -0.00087 0.00225 2.12028 A6 2.04141 0.00029 0.00000 0.00051 0.00363 2.04504 A7 2.05575 0.00091 0.00000 0.02071 0.00897 2.06472 A8 2.10069 0.00209 0.00000 0.00693 0.01153 2.11222 A9 2.11567 -0.00298 0.00000 -0.01689 -0.01236 2.10331 A10 2.05258 -0.00019 0.00000 0.00321 -0.00831 2.04427 A11 2.12055 -0.00123 0.00000 -0.00638 -0.00055 2.11999 A12 2.10331 0.00143 0.00000 0.00226 0.00795 2.11126 A13 2.12044 -0.00018 0.00000 0.00734 -0.00073 2.11971 A14 2.04347 0.00008 0.00000 -0.00235 0.00154 2.04501 A15 2.11919 0.00010 0.00000 -0.00466 -0.00078 2.11841 A16 2.10743 0.00015 0.00000 0.00506 0.00088 2.10830 A17 2.05437 -0.00008 0.00000 -0.00214 -0.00022 2.05416 A18 2.12137 -0.00006 0.00000 -0.00276 -0.00083 2.12054 A19 2.26577 -0.00024 0.00000 -0.00684 -0.00684 2.25893 A20 2.10603 -0.00013 0.00000 0.04126 0.04094 2.14696 A21 1.99026 0.00041 0.00000 0.02827 0.02860 2.01887 A22 2.14369 -0.00024 0.00000 -0.02259 -0.02273 2.12096 A23 2.10963 0.00033 0.00000 0.01823 0.01808 2.12771 A24 1.95823 0.00014 0.00000 0.01695 0.01680 1.97502 A25 1.70463 -0.00326 0.00000 -0.03226 -0.03221 1.67242 A26 2.16091 -0.00057 0.00000 0.00243 0.00162 2.16253 A27 2.13245 0.00108 0.00000 0.00580 0.00548 2.13793 A28 1.74452 0.00091 0.00000 0.02631 0.02639 1.77092 A29 1.98035 -0.00032 0.00000 -0.00010 -0.00073 1.97962 D1 -0.00126 -0.00021 0.00000 -0.05419 -0.05443 -0.05569 D2 3.13623 -0.00013 0.00000 -0.01877 -0.01880 3.11742 D3 -3.12591 -0.00021 0.00000 -0.07467 -0.07488 3.08239 D4 0.01158 -0.00013 0.00000 -0.03925 -0.03925 -0.02767 D5 -0.06107 0.00047 0.00000 0.15272 0.15242 0.09135 D6 3.07396 0.00052 0.00000 0.17932 0.17949 -3.02974 D7 3.06424 0.00047 0.00000 0.17242 0.17207 -3.04688 D8 -0.08392 0.00051 0.00000 0.19901 0.19914 0.11522 D9 0.10387 -0.00042 0.00000 -0.18431 -0.18479 -0.08092 D10 3.08804 -0.00057 0.00000 -0.11004 -0.10924 2.97879 D11 -3.03379 -0.00050 0.00000 -0.21824 -0.21894 3.03045 D12 -0.04962 -0.00065 0.00000 -0.14398 -0.14340 -0.19302 D13 -0.14325 0.00084 0.00000 0.32182 0.32162 0.17837 D14 2.87430 0.00100 0.00000 0.31370 0.31416 -3.09473 D15 -3.12599 0.00050 0.00000 0.24458 0.24422 -2.88178 D16 -0.10845 0.00066 0.00000 0.23646 0.23676 0.12831 D17 -1.90863 -0.00043 0.00000 -0.19865 -0.19800 -2.10663 D18 2.94155 0.00031 0.00000 -0.11999 -0.11946 2.82209 D19 -0.04277 -0.00123 0.00000 -0.18697 -0.18642 -0.22919 D20 1.07006 -0.00021 0.00000 -0.11828 -0.11879 0.95128 D21 -0.36294 0.00053 0.00000 -0.03962 -0.04024 -0.40318 D22 2.93592 -0.00101 0.00000 -0.10660 -0.10720 2.82872 D23 0.08757 -0.00072 0.00000 -0.23767 -0.23642 -0.14885 D24 -3.03986 -0.00072 0.00000 -0.26371 -0.26283 2.98049 D25 -2.93126 -0.00068 0.00000 -0.22898 -0.22838 3.12355 D26 0.22450 -0.00068 0.00000 -0.25502 -0.25479 -0.03029 D27 0.53493 -0.00049 0.00000 -0.09298 -0.09271 0.44222 D28 -3.03549 0.00019 0.00000 -0.05288 -0.05256 -3.08805 D29 -2.73428 -0.00045 0.00000 -0.10129 -0.10161 -2.83589 D30 -0.02151 0.00023 0.00000 -0.06120 -0.06147 -0.08298 D31 0.01542 0.00002 0.00000 -0.00059 -0.00014 0.01528 D32 -3.11935 -0.00003 0.00000 -0.02822 -0.02826 3.13558 D33 -3.14095 0.00002 0.00000 0.02661 0.02740 -3.11355 D34 0.00747 -0.00003 0.00000 -0.00102 -0.00072 0.00675 D35 1.72668 0.00067 0.00000 0.13124 0.13108 1.85776 D36 2.28751 0.00079 0.00000 0.14869 0.14886 2.43637 D37 -0.66811 0.00119 0.00000 -0.01309 -0.01355 -0.68166 D38 -2.84448 0.00079 0.00000 -0.01682 -0.01654 -2.86102 Item Value Threshold Converged? Maximum Force 0.003257 0.000450 NO RMS Force 0.000808 0.000300 NO Maximum Displacement 0.714920 0.001800 NO RMS Displacement 0.224043 0.001200 NO Predicted change in Energy=-3.535372D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.770571 0.350143 0.810626 2 6 0 1.907051 1.320496 0.427288 3 6 0 0.732174 1.013942 -0.379126 4 6 0 0.557797 -0.353510 -0.854895 5 6 0 1.448322 -1.369123 -0.302084 6 6 0 2.502063 -1.034835 0.479824 7 1 0 3.678690 0.574390 1.366150 8 1 0 2.075904 2.366572 0.683464 9 1 0 1.222384 -2.409860 -0.535702 10 1 0 3.164592 -1.793289 0.897758 11 16 0 -1.954150 -0.579175 0.091515 12 8 0 -1.810176 0.856481 0.254646 13 8 0 -1.719746 -1.626323 1.032407 14 6 0 -0.495277 -0.702051 -1.663679 15 1 0 -0.988643 0.027785 -2.300406 16 1 0 -0.658715 -1.721335 -1.980383 17 6 0 -0.233582 1.956320 -0.604741 18 1 0 -0.965175 1.894227 -1.404396 19 1 0 -0.285896 2.880946 -0.044556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354326 0.000000 3 C 2.451775 1.457605 0.000000 4 C 2.857526 2.503352 1.458316 0.000000 5 C 2.437692 2.824264 2.489538 1.459487 0.000000 6 C 1.449031 2.429893 2.840384 2.454760 1.354067 7 H 1.087921 2.139356 3.452702 3.941321 3.396290 8 H 2.136520 1.090143 2.182731 3.474196 3.914151 9 H 3.439055 3.913013 3.462259 2.184522 1.090302 10 H 2.181089 3.390930 3.927803 3.455450 2.136614 11 S 4.868650 4.316291 3.158459 2.693789 3.515076 12 O 4.642062 3.750052 2.624882 2.881398 3.985106 13 O 4.911065 4.712066 3.869798 3.220119 3.447271 14 C 4.230256 3.772800 2.470090 1.372800 2.465057 15 H 4.890207 4.182877 2.761347 2.150899 3.447236 16 H 4.882700 4.651104 3.461262 2.148853 2.716679 17 C 3.688903 2.460013 1.368088 2.454418 3.738846 18 H 4.609373 3.454550 2.169580 2.770148 4.205890 19 H 4.059346 2.732518 2.152698 3.439502 4.597491 6 7 8 9 10 6 C 0.000000 7 H 2.181657 0.000000 8 H 3.434042 2.499380 0.000000 9 H 2.135313 4.307693 5.002915 0.000000 10 H 1.090352 2.467709 4.305300 2.491413 0.000000 11 S 4.496248 5.889338 5.026844 3.719567 5.322182 12 O 4.714147 5.607376 4.191166 4.526594 5.673023 13 O 4.298707 5.839319 5.520138 3.424767 4.889046 14 C 3.699918 5.313301 4.640743 2.671948 4.598522 15 H 4.587359 5.960403 4.874921 3.734291 5.549227 16 H 4.063793 5.939925 5.593317 2.469758 4.786079 17 C 4.196074 4.593475 2.676098 4.603056 5.278698 18 H 4.914410 5.566272 3.718928 4.905630 5.996054 19 H 4.835393 4.798775 2.524419 5.523473 5.885771 11 12 13 14 15 11 S 0.000000 12 O 1.452050 0.000000 13 O 1.427144 2.603345 0.000000 14 C 2.285633 2.799635 3.102013 0.000000 15 H 2.649886 2.808905 3.791863 1.086964 0.000000 16 H 2.697303 3.600883 3.195578 1.079793 1.808504 17 C 3.142270 2.105668 4.210020 2.873459 2.676685 18 H 3.055085 2.131517 4.347604 2.651168 2.070506 19 H 3.843700 2.551746 4.850902 3.937419 3.704489 16 17 18 19 16 H 0.000000 17 C 3.949465 0.000000 18 H 3.673958 1.085602 0.000000 19 H 5.006736 1.082348 1.812235 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 -2.826199 -0.041132 -0.649262 2 6 0 -2.079305 1.072239 -0.457548 3 6 0 -0.816809 1.021863 0.269213 4 6 0 -0.420049 -0.242038 0.878985 5 6 0 -1.199905 -1.424463 0.527135 6 6 0 -2.344791 -1.328180 -0.189429 7 1 0 -3.795261 -0.006274 -1.142493 8 1 0 -2.409850 2.047928 -0.814173 9 1 0 -0.815394 -2.390361 0.855692 10 1 0 -2.925082 -2.211520 -0.457460 11 16 0 2.021850 -0.258621 -0.258271 12 8 0 1.668840 1.115129 -0.569150 13 8 0 1.865584 -1.435910 -1.049671 14 6 0 0.728142 -0.349091 1.623817 15 1 0 1.161543 0.511515 2.126819 16 1 0 1.054116 -1.291599 2.037790 17 6 0 0.023237 2.101265 0.298815 18 1 0 0.813607 2.233574 1.031169 19 1 0 -0.094601 2.948140 -0.364808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6614357 0.8382921 0.6980429 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 342.3075174873 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997570 0.055314 -0.009230 -0.041337 Ang= 7.99 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) = -0.255172303332E-02 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000398709 0.000515913 -0.000445821 2 6 0.000825029 -0.001147801 0.001587782 3 6 0.002595360 0.002354770 -0.002988972 4 6 0.005997752 0.000298348 0.000265048 5 6 0.000604351 -0.000987880 -0.000322808 6 6 -0.000242960 -0.000097935 0.000865130 7 1 -0.000618664 -0.000150063 0.000820242 8 1 -0.000466850 -0.000220563 0.000467914 9 1 0.000659613 0.000231888 -0.000745761 10 1 0.000424124 0.000182077 -0.000663858 11 16 -0.007017790 0.002960065 0.000580655 12 8 -0.002162696 0.002587487 0.002042558 13 8 0.002232468 -0.000871194 -0.001982974 14 6 -0.000613177 -0.003286506 0.000552912 15 1 -0.001964537 -0.001584218 0.001901898 16 1 0.000690966 -0.001403013 -0.002145393 17 6 -0.002843004 -0.000760867 0.001000046 18 1 -0.000038200 0.000461330 0.000204878 19 1 0.001539506 0.000918162 -0.000993476 ------------------------------------------------------------------- Cartesian Forces: Max 0.007017790 RMS 0.001845900 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 0.022668518 RMS 0.004807235 Search for a saddle point. Step number 9 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 4 5 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10816 0.00359 0.00533 0.00846 0.01082 Eigenvalues --- 0.01495 0.01623 0.01725 0.02119 0.02251 Eigenvalues --- 0.02316 0.02441 0.02780 0.03026 0.03204 Eigenvalues --- 0.03575 0.04942 0.06987 0.07400 0.08362 Eigenvalues --- 0.08772 0.10350 0.10725 0.10939 0.11159 Eigenvalues --- 0.11201 0.12339 0.14727 0.14797 0.16023 Eigenvalues --- 0.16597 0.19830 0.24905 0.26252 0.26362 Eigenvalues --- 0.26914 0.27215 0.27539 0.27896 0.28067 Eigenvalues --- 0.31422 0.39020 0.39916 0.42642 0.44135 Eigenvalues --- 0.49438 0.55339 0.64823 0.69724 0.70914 Eigenvalues --- 0.76713 Eigenvectors required to have negative eigenvalues: R15 D27 D21 D18 D29 1 -0.65786 0.32055 -0.24043 -0.23615 0.22500 A25 D22 D19 D14 D16 1 -0.16873 -0.16034 -0.15606 -0.14920 -0.14613 RFO step: Lambda0=1.263310183D-03 Lambda=-6.28893455D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08367822 RMS(Int)= 0.00215010 Iteration 2 RMS(Cart)= 0.00257484 RMS(Int)= 0.00025694 Iteration 3 RMS(Cart)= 0.00000753 RMS(Int)= 0.00025686 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55931 -0.00085 0.00000 0.00000 0.00008 2.55939 R2 2.73827 -0.00194 0.00000 -0.00320 -0.00308 2.73519 R3 2.05587 -0.00013 0.00000 -0.00058 -0.00058 2.05530 R4 2.75447 0.00256 0.00000 0.00238 0.00234 2.75681 R5 2.06007 -0.00017 0.00000 0.00008 0.00008 2.06015 R6 2.75582 0.00751 0.00000 -0.00411 -0.00425 2.75157 R7 2.58531 0.00936 0.00000 0.00928 0.00928 2.59459 R8 2.75803 0.00156 0.00000 0.00151 0.00144 2.75947 R9 2.59422 0.00286 0.00000 0.00726 0.00726 2.60148 R10 2.55882 -0.00108 0.00000 0.00076 0.00080 2.55962 R11 2.06037 -0.00020 0.00000 -0.00094 -0.00094 2.05943 R12 2.06047 -0.00012 0.00000 -0.00068 -0.00068 2.05979 R13 2.74398 -0.00143 0.00000 0.00752 0.00752 2.75149 R14 2.69691 -0.00030 0.00000 -0.00221 -0.00221 2.69470 R15 3.97914 0.00748 0.00000 -0.10292 -0.10272 3.87641 R16 4.02798 -0.00554 0.00000 -0.04573 -0.04598 3.98200 R17 2.05406 -0.00129 0.00000 -0.00675 -0.00675 2.04732 R18 2.04051 0.00185 0.00000 0.00476 0.00476 2.04528 R19 2.05149 0.00207 0.00000 -0.00209 -0.00199 2.04950 R20 2.04534 0.00020 0.00000 0.00309 0.00309 2.04843 A1 2.09676 0.00035 0.00000 -0.00006 -0.00026 2.09650 A2 2.12830 -0.00016 0.00000 -0.00068 -0.00059 2.12771 A3 2.05812 -0.00019 0.00000 0.00076 0.00085 2.05897 A4 2.11745 0.00404 0.00000 0.00724 0.00686 2.12431 A5 2.12028 -0.00195 0.00000 -0.00406 -0.00389 2.11639 A6 2.04504 -0.00209 0.00000 -0.00294 -0.00277 2.04228 A7 2.06472 -0.00578 0.00000 -0.00388 -0.00471 2.06001 A8 2.11222 -0.01354 0.00000 -0.01407 -0.01394 2.09828 A9 2.10331 0.01942 0.00000 0.01515 0.01519 2.11849 A10 2.04427 0.00052 0.00000 0.00768 0.00705 2.05132 A11 2.11999 0.00786 0.00000 0.00283 0.00318 2.12317 A12 2.11126 -0.00838 0.00000 -0.01031 -0.01002 2.10124 A13 2.11971 0.00175 0.00000 0.00266 0.00224 2.12195 A14 2.04501 -0.00082 0.00000 -0.00156 -0.00135 2.04366 A15 2.11841 -0.00093 0.00000 -0.00107 -0.00086 2.11755 A16 2.10830 -0.00063 0.00000 -0.00135 -0.00158 2.10672 A17 2.05416 0.00027 0.00000 0.00098 0.00109 2.05525 A18 2.12054 0.00037 0.00000 0.00038 0.00050 2.12104 A19 2.25893 0.00368 0.00000 0.02100 0.02100 2.27993 A20 2.14696 0.00437 0.00000 -0.02234 -0.02261 2.12435 A21 2.01887 -0.00043 0.00000 -0.04941 -0.04910 1.96977 A22 2.12096 0.00239 0.00000 0.01824 0.01825 2.13920 A23 2.12771 -0.00086 0.00000 -0.00695 -0.00695 2.12076 A24 1.97502 -0.00121 0.00000 -0.01099 -0.01099 1.96404 A25 1.67242 0.02267 0.00000 0.06239 0.06236 1.73478 A26 2.16253 0.00417 0.00000 0.01049 0.00942 2.17195 A27 2.13793 -0.00683 0.00000 -0.01503 -0.01555 2.12238 A28 1.77092 -0.00937 0.00000 -0.02196 -0.02168 1.74924 A29 1.97962 0.00199 0.00000 -0.00100 -0.00190 1.97772 D1 -0.05569 0.00100 0.00000 0.00401 0.00402 -0.05168 D2 3.11742 0.00102 0.00000 -0.00528 -0.00518 3.11225 D3 3.08239 0.00050 0.00000 0.01001 0.01000 3.09239 D4 -0.02767 0.00052 0.00000 0.00073 0.00080 -0.02687 D5 0.09135 -0.00073 0.00000 -0.03400 -0.03403 0.05732 D6 -3.02974 -0.00103 0.00000 -0.03453 -0.03448 -3.06422 D7 -3.04688 -0.00025 0.00000 -0.03976 -0.03978 -3.08666 D8 0.11522 -0.00056 0.00000 -0.04030 -0.04023 0.07499 D9 -0.08092 0.00029 0.00000 0.05343 0.05337 -0.02755 D10 2.97879 0.00263 0.00000 0.01523 0.01561 2.99441 D11 3.03045 0.00027 0.00000 0.06230 0.06216 3.09261 D12 -0.19302 0.00261 0.00000 0.02409 0.02441 -0.16861 D13 0.17837 -0.00169 0.00000 -0.07971 -0.07964 0.09873 D14 -3.09473 -0.00231 0.00000 -0.07875 -0.07865 3.10980 D15 -2.88178 -0.00241 0.00000 -0.04029 -0.03999 -2.92177 D16 0.12831 -0.00303 0.00000 -0.03933 -0.03901 0.08930 D17 -2.10663 0.00213 0.00000 0.05463 0.05492 -2.05171 D18 2.82209 -0.00506 0.00000 -0.01353 -0.01363 2.80846 D19 -0.22919 0.00442 0.00000 0.06678 0.06668 -0.16251 D20 0.95128 0.00329 0.00000 0.01466 0.01489 0.96617 D21 -0.40318 -0.00390 0.00000 -0.05351 -0.05366 -0.45685 D22 2.82872 0.00558 0.00000 0.02681 0.02665 2.85537 D23 -0.14885 0.00132 0.00000 0.05226 0.05250 -0.09634 D24 2.98049 0.00113 0.00000 0.05573 0.05588 3.03638 D25 3.12355 0.00064 0.00000 0.05026 0.05050 -3.10913 D26 -0.03029 0.00045 0.00000 0.05373 0.05387 0.02358 D27 0.44222 -0.00226 0.00000 0.00218 0.00222 0.44444 D28 -3.08805 -0.00151 0.00000 0.00082 0.00085 -3.08719 D29 -2.83589 -0.00217 0.00000 0.00458 0.00454 -2.83135 D30 -0.08298 -0.00142 0.00000 0.00321 0.00318 -0.07980 D31 0.01528 -0.00048 0.00000 0.00368 0.00377 0.01905 D32 3.13558 -0.00017 0.00000 0.00424 0.00425 3.13982 D33 -3.11355 -0.00028 0.00000 0.00007 0.00026 -3.11329 D34 0.00675 0.00003 0.00000 0.00063 0.00073 0.00748 D35 1.85776 -0.00283 0.00000 -0.06145 -0.06147 1.79628 D36 2.43637 -0.00296 0.00000 -0.07046 -0.07044 2.36593 D37 -0.68166 -0.00804 0.00000 -0.05577 -0.05621 -0.73787 D38 -2.86102 -0.00557 0.00000 -0.05394 -0.05364 -2.91466 Item Value Threshold Converged? Maximum Force 0.022669 0.000450 NO RMS Force 0.004807 0.000300 NO Maximum Displacement 0.250747 0.001800 NO RMS Displacement 0.084150 0.001200 NO Predicted change in Energy=-2.746842D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.780072 0.351013 0.821269 2 6 0 1.891026 1.303466 0.451469 3 6 0 0.735556 0.991549 -0.382691 4 6 0 0.575329 -0.379996 -0.844567 5 6 0 1.513725 -1.377100 -0.337093 6 6 0 2.564913 -1.029463 0.443165 7 1 0 3.666545 0.587735 1.405255 8 1 0 2.020463 2.344253 0.748980 9 1 0 1.327236 -2.416523 -0.606347 10 1 0 3.263930 -1.774649 0.822850 11 16 0 -2.069723 -0.446485 0.059806 12 8 0 -1.832706 0.975743 0.262553 13 8 0 -1.829233 -1.559546 0.918096 14 6 0 -0.506420 -0.764685 -1.604157 15 1 0 -1.058581 -0.070551 -2.226278 16 1 0 -0.649175 -1.794664 -1.904438 17 6 0 -0.237196 1.936450 -0.597247 18 1 0 -0.953212 1.905821 -1.411268 19 1 0 -0.254361 2.869434 -0.045648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354371 0.000000 3 C 2.457611 1.458844 0.000000 4 C 2.858369 2.498962 1.456069 0.000000 5 C 2.435531 2.819507 2.493616 1.460250 0.000000 6 C 1.447402 2.428323 2.848346 2.457337 1.354493 7 H 1.087617 2.138796 3.456951 3.943832 3.395730 8 H 2.134300 1.090186 2.182080 3.471216 3.909578 9 H 3.436289 3.908344 3.466275 2.183931 1.089806 10 H 2.180038 3.390809 3.936731 3.457442 2.136991 11 S 4.973564 4.347788 3.183290 2.796178 3.723529 12 O 4.688302 3.742896 2.648124 2.976975 4.134495 13 O 4.990521 4.717510 3.844252 3.206281 3.575493 14 C 4.234206 3.774995 2.473629 1.376642 2.462009 15 H 4.919402 4.214075 2.783127 2.162069 3.448601 16 H 4.877822 4.647723 3.463549 2.150354 2.703529 17 C 3.691843 2.455565 1.372996 2.467243 3.756729 18 H 4.619421 3.452869 2.178486 2.807588 4.244667 19 H 4.037545 2.702233 2.149415 3.447529 4.609134 6 7 8 9 10 6 C 0.000000 7 H 2.180490 0.000000 8 H 3.431022 2.495122 0.000000 9 H 2.134773 4.306329 4.998246 0.000000 10 H 1.089994 2.466203 4.303141 2.491061 0.000000 11 S 4.686862 5.982024 4.999280 3.982981 5.549243 12 O 4.836583 5.630105 4.117808 4.716747 5.818444 13 O 4.451412 5.920448 5.485290 3.608550 5.098592 14 C 3.700638 5.319702 4.646277 2.662046 4.596294 15 H 4.601646 5.995680 4.915684 3.717511 5.557448 16 H 4.053041 5.937620 5.594482 2.444985 4.769789 17 C 4.210809 4.590015 2.660011 4.625571 5.295924 18 H 4.942876 5.568869 3.701572 4.952878 6.026726 19 H 4.836181 4.762853 2.466186 5.545915 5.890685 11 12 13 14 15 11 S 0.000000 12 O 1.456028 0.000000 13 O 1.425974 2.618672 0.000000 14 C 2.305198 2.876236 2.956924 0.000000 15 H 2.527828 2.808609 3.563439 1.083392 0.000000 16 H 2.773769 3.711031 3.068308 1.082314 1.801044 17 C 3.077053 2.051309 4.129508 2.895251 2.712280 18 H 2.990652 2.107186 4.266394 2.714486 2.140418 19 H 3.781796 2.484396 4.798425 3.962235 3.747723 16 17 18 19 16 H 0.000000 17 C 3.974882 0.000000 18 H 3.745563 1.084549 0.000000 19 H 5.036346 1.083981 1.811590 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 -2.853247 0.118495 -0.670949 2 6 0 -2.027376 1.158751 -0.406132 3 6 0 -0.788877 0.982870 0.344475 4 6 0 -0.472334 -0.349218 0.839936 5 6 0 -1.353645 -1.443932 0.443425 6 6 0 -2.487691 -1.221243 -0.262976 7 1 0 -3.798953 0.253202 -1.190952 8 1 0 -2.271370 2.171132 -0.728707 9 1 0 -1.055252 -2.451214 0.733291 10 1 0 -3.144093 -2.039199 -0.559912 11 16 0 2.092044 -0.224906 -0.267820 12 8 0 1.714321 1.161835 -0.500825 13 8 0 1.887650 -1.389471 -1.064948 14 6 0 0.693806 -0.607015 1.524627 15 1 0 1.227266 0.157583 2.076487 16 1 0 0.950272 -1.607373 1.848530 17 6 0 0.109051 2.016344 0.448276 18 1 0 0.884476 2.081683 1.203719 19 1 0 0.001052 2.923452 -0.135254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7011777 0.8096151 0.6759807 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 341.3565804686 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999018 -0.041410 0.004541 0.015079 Ang= -5.08 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) = -0.483959561916E-02 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000452128 -0.000302816 -0.000389215 2 6 -0.000762394 0.000055075 0.000118262 3 6 0.001867376 -0.001050259 0.001116386 4 6 0.001158754 0.000666731 0.000167163 5 6 -0.000372387 0.000222770 -0.000942660 6 6 -0.000216390 0.000306233 0.000821723 7 1 -0.000360391 -0.000077174 0.000618335 8 1 -0.000122202 -0.000001055 0.000179097 9 1 0.000259238 0.000069823 -0.000577058 10 1 0.000371523 0.000062942 -0.000493480 11 16 0.001847148 -0.001737977 -0.001415047 12 8 0.001457124 0.001868471 -0.000266976 13 8 -0.000752685 -0.000909301 0.001910055 14 6 -0.004546586 0.001481564 0.001867474 15 1 0.001180677 -0.000024106 -0.001718581 16 1 0.000152167 -0.000241871 0.000195200 17 6 -0.002386664 -0.000736000 0.000009872 18 1 0.000650223 -0.000038210 -0.000897606 19 1 0.000123341 0.000385159 -0.000302946 ------------------------------------------------------------------- Cartesian Forces: Max 0.004546586 RMS 0.001105435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006758267 RMS 0.001488733 Search for a saddle point. Step number 10 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11495 0.00057 0.00539 0.00849 0.01085 Eigenvalues --- 0.01369 0.01621 0.01743 0.02207 0.02248 Eigenvalues --- 0.02313 0.02416 0.02791 0.03039 0.03293 Eigenvalues --- 0.03653 0.04929 0.06968 0.07433 0.08394 Eigenvalues --- 0.08808 0.10351 0.10722 0.10939 0.11161 Eigenvalues --- 0.11200 0.12863 0.14742 0.14843 0.16364 Eigenvalues --- 0.16964 0.20839 0.24945 0.26258 0.26373 Eigenvalues --- 0.26946 0.27231 0.27551 0.27972 0.28069 Eigenvalues --- 0.32825 0.39318 0.39963 0.43039 0.45246 Eigenvalues --- 0.49561 0.55456 0.64866 0.69940 0.70993 Eigenvalues --- 0.77153 Eigenvectors required to have negative eigenvalues: R15 D27 D21 D18 D29 1 0.68346 -0.28196 0.24369 0.22060 -0.19923 D14 R16 D16 A25 D22 1 0.16995 0.15293 0.14938 0.14731 0.14213 RFO step: Lambda0=2.584351950D-04 Lambda=-2.65035675D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17995120 RMS(Int)= 0.01018780 Iteration 2 RMS(Cart)= 0.01860040 RMS(Int)= 0.00155290 Iteration 3 RMS(Cart)= 0.00012005 RMS(Int)= 0.00155082 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00155082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55939 0.00044 0.00000 -0.00186 -0.00097 2.55842 R2 2.73519 0.00054 0.00000 0.00225 0.00358 2.73877 R3 2.05530 0.00002 0.00000 0.00053 0.00053 2.05582 R4 2.75681 -0.00087 0.00000 -0.00030 -0.00070 2.75611 R5 2.06015 0.00003 0.00000 0.00043 0.00043 2.06058 R6 2.75157 -0.00249 0.00000 0.01247 0.01108 2.76265 R7 2.59459 -0.00132 0.00000 -0.01105 -0.01105 2.58354 R8 2.75947 -0.00087 0.00000 -0.00157 -0.00239 2.75708 R9 2.60148 0.00200 0.00000 -0.00327 -0.00327 2.59821 R10 2.55962 0.00089 0.00000 -0.00031 0.00020 2.55982 R11 2.05943 0.00003 0.00000 -0.00114 -0.00114 2.05830 R12 2.05979 0.00002 0.00000 0.00048 0.00048 2.06027 R13 2.75149 0.00234 0.00000 -0.00288 -0.00288 2.74862 R14 2.69470 0.00173 0.00000 0.00545 0.00545 2.70015 R15 3.87641 -0.00310 0.00000 0.13783 0.13798 4.01439 R16 3.98200 0.00200 0.00000 0.15986 0.15974 4.14175 R17 2.04732 0.00037 0.00000 0.00150 0.00150 2.04881 R18 2.04528 0.00016 0.00000 0.00256 0.00256 2.04784 R19 2.04950 -0.00065 0.00000 0.00147 0.00141 2.05091 R20 2.04843 0.00018 0.00000 -0.00337 -0.00337 2.04505 A1 2.09650 -0.00016 0.00000 0.00419 0.00210 2.09860 A2 2.12771 0.00005 0.00000 -0.00169 -0.00073 2.12699 A3 2.05897 0.00011 0.00000 -0.00254 -0.00159 2.05738 A4 2.12431 -0.00133 0.00000 -0.00074 -0.00470 2.11961 A5 2.11639 0.00068 0.00000 0.00309 0.00475 2.12114 A6 2.04228 0.00065 0.00000 -0.00164 0.00004 2.04232 A7 2.06001 0.00194 0.00000 0.00650 -0.00048 2.05953 A8 2.09828 0.00478 0.00000 0.01508 0.01717 2.11545 A9 2.11849 -0.00676 0.00000 -0.02928 -0.02672 2.09177 A10 2.05132 0.00004 0.00000 0.00687 0.00000 2.05132 A11 2.12317 -0.00240 0.00000 -0.00741 -0.00431 2.11886 A12 2.10124 0.00236 0.00000 0.00455 0.00777 2.10901 A13 2.12195 -0.00071 0.00000 0.00058 -0.00413 2.11782 A14 2.04366 0.00025 0.00000 -0.00176 0.00048 2.04413 A15 2.11755 0.00047 0.00000 0.00136 0.00359 2.12113 A16 2.10672 0.00027 0.00000 0.00580 0.00327 2.10999 A17 2.05525 -0.00014 0.00000 -0.00372 -0.00255 2.05270 A18 2.12104 -0.00014 0.00000 -0.00170 -0.00054 2.12050 A19 2.27993 -0.00136 0.00000 -0.02279 -0.02279 2.25714 A20 2.12435 -0.00039 0.00000 -0.02509 -0.02463 2.09972 A21 1.96977 0.00071 0.00000 -0.00125 -0.00183 1.96793 A22 2.13920 -0.00027 0.00000 0.00846 0.00846 2.14767 A23 2.12076 -0.00043 0.00000 -0.01079 -0.01078 2.10998 A24 1.96404 0.00016 0.00000 0.00333 0.00333 1.96737 A25 1.73478 -0.00484 0.00000 -0.03691 -0.03690 1.69788 A26 2.17195 -0.00195 0.00000 -0.02819 -0.02815 2.14380 A27 2.12238 0.00234 0.00000 0.02805 0.02817 2.15055 A28 1.74924 0.00163 0.00000 0.02222 0.02250 1.77173 A29 1.97772 -0.00027 0.00000 -0.00126 -0.00145 1.97627 D1 -0.05168 0.00003 0.00000 0.04409 0.04380 -0.00788 D2 3.11225 -0.00010 0.00000 0.00508 0.00446 3.11670 D3 3.09239 0.00020 0.00000 0.06452 0.06447 -3.12632 D4 -0.02687 0.00006 0.00000 0.02551 0.02512 -0.00174 D5 0.05732 -0.00033 0.00000 -0.12013 -0.12008 -0.06276 D6 -3.06422 -0.00038 0.00000 -0.14130 -0.14138 3.07758 D7 -3.08666 -0.00049 0.00000 -0.13977 -0.13993 3.05659 D8 0.07499 -0.00054 0.00000 -0.16094 -0.16124 -0.08625 D9 -0.02755 0.00045 0.00000 0.14176 0.14139 0.11384 D10 2.99441 -0.00037 0.00000 0.06798 0.06688 3.06128 D11 3.09261 0.00058 0.00000 0.17924 0.17910 -3.01148 D12 -0.16861 -0.00024 0.00000 0.10547 0.10458 -0.06403 D13 0.09873 -0.00059 0.00000 -0.24746 -0.24741 -0.14868 D14 3.10980 -0.00041 0.00000 -0.21215 -0.21208 2.89772 D15 -2.92177 -0.00061 0.00000 -0.17602 -0.17708 -3.09885 D16 0.08930 -0.00042 0.00000 -0.14071 -0.14175 -0.05245 D17 -2.05171 0.00057 0.00000 0.19484 0.19520 -1.85651 D18 2.80846 0.00089 0.00000 0.19628 0.19632 3.00478 D19 -0.16251 0.00006 0.00000 0.20688 0.20694 0.04443 D20 0.96617 0.00037 0.00000 0.12117 0.12123 1.08740 D21 -0.45685 0.00069 0.00000 0.12261 0.12235 -0.33450 D22 2.85537 -0.00014 0.00000 0.13322 0.13297 2.98833 D23 -0.09634 0.00043 0.00000 0.18154 0.18104 0.08469 D24 3.03638 0.00051 0.00000 0.20485 0.20458 -3.04223 D25 -3.10913 0.00062 0.00000 0.14763 0.14686 -2.96227 D26 0.02358 0.00070 0.00000 0.17094 0.17040 0.19399 D27 0.44444 0.00178 0.00000 0.01762 0.01791 0.46235 D28 -3.08719 0.00008 0.00000 0.02147 0.02175 -3.06544 D29 -2.83135 0.00179 0.00000 0.05407 0.05379 -2.77756 D30 -0.07980 0.00009 0.00000 0.05792 0.05763 -0.02217 D31 0.01905 0.00009 0.00000 0.00281 0.00260 0.02166 D32 3.13982 0.00014 0.00000 0.02477 0.02472 -3.11864 D33 -3.11329 0.00001 0.00000 -0.02148 -0.02196 -3.13525 D34 0.00748 0.00006 0.00000 0.00048 0.00016 0.00764 D35 1.79628 0.00125 0.00000 -0.02241 -0.02259 1.77370 D36 2.36593 0.00148 0.00000 -0.04261 -0.04243 2.32350 D37 -0.73787 0.00326 0.00000 0.04734 0.04734 -0.69053 D38 -2.91466 0.00185 0.00000 0.02250 0.02273 -2.89193 Item Value Threshold Converged? Maximum Force 0.006758 0.000450 NO RMS Force 0.001489 0.000300 NO Maximum Displacement 0.628126 0.001800 NO RMS Displacement 0.184916 0.001200 NO Predicted change in Energy=-2.073248D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.672337 0.296546 0.930818 2 6 0 1.797856 1.257695 0.550804 3 6 0 0.753175 0.990646 -0.431268 4 6 0 0.579774 -0.385966 -0.891830 5 6 0 1.582184 -1.364698 -0.484534 6 6 0 2.581003 -1.036574 0.369650 7 1 0 3.445317 0.484223 1.672973 8 1 0 1.832875 2.261052 0.976300 9 1 0 1.500231 -2.364942 -0.907809 10 1 0 3.343537 -1.760009 0.659167 11 16 0 -1.999178 -0.402633 0.249879 12 8 0 -1.818489 1.040343 0.277328 13 8 0 -1.686503 -1.373539 1.250486 14 6 0 -0.542218 -0.773261 -1.585747 15 1 0 -1.133350 -0.088746 -2.183625 16 1 0 -0.695243 -1.809840 -1.862199 17 6 0 -0.184367 1.935637 -0.742891 18 1 0 -0.895406 1.814071 -1.553763 19 1 0 -0.185348 2.931795 -0.320025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353859 0.000000 3 C 2.453617 1.458471 0.000000 4 C 2.857742 2.503306 1.461932 0.000000 5 C 2.439546 2.827611 2.497546 1.458983 0.000000 6 C 1.449296 2.431009 2.844652 2.453475 1.354598 7 H 1.087895 2.138142 3.454262 3.942942 3.397736 8 H 2.136832 1.090413 2.181956 3.473742 3.917007 9 H 3.440625 3.916584 3.470613 2.182623 1.089205 10 H 2.180303 3.392257 3.932572 3.454269 2.136981 11 S 4.772377 4.155083 3.159214 2.820420 3.780355 12 O 4.598674 3.633178 2.667964 3.025385 4.234292 13 O 4.678767 4.421957 3.790738 3.271212 3.700634 14 C 4.220303 3.763719 2.474315 1.374912 2.464864 15 H 4.932693 4.228708 2.791920 2.166072 3.448056 16 H 4.855760 4.631187 3.462398 2.143525 2.698664 17 C 3.694411 2.462206 1.367151 2.448660 3.752287 18 H 4.604869 3.463007 2.157740 2.730288 4.169685 19 H 4.083565 2.737526 2.158995 3.452522 4.648771 6 7 8 9 10 6 C 0.000000 7 H 2.181402 0.000000 8 H 3.435412 2.498489 0.000000 9 H 2.136477 4.308311 5.006031 0.000000 10 H 1.090246 2.464699 4.307158 2.493819 0.000000 11 S 4.625396 5.696863 4.723086 4.175735 5.527620 12 O 4.865967 5.474007 3.912946 4.900451 5.885090 13 O 4.370472 5.474062 5.066700 3.974468 5.079401 14 C 3.694242 5.301035 4.627333 2.676686 4.594824 15 H 4.605867 6.013804 4.930027 3.707361 5.560315 16 H 4.038921 5.907995 5.569616 2.457459 4.761461 17 C 4.209400 4.595390 2.670352 4.621693 5.298081 18 H 4.889899 5.569758 3.747603 4.860091 5.969903 19 H 4.886338 4.810861 2.490698 5.589462 5.951879 11 12 13 14 15 11 S 0.000000 12 O 1.454504 0.000000 13 O 1.428859 2.606009 0.000000 14 C 2.372682 2.896390 3.116720 0.000000 15 H 2.601947 2.792946 3.708071 1.084184 0.000000 16 H 2.853305 3.736683 3.295719 1.083668 1.804831 17 C 3.121961 2.124324 4.144950 2.859474 2.659776 18 H 3.063530 2.191719 4.318623 2.611523 2.018429 19 H 3.838383 2.569352 4.822434 3.931520 3.673606 16 17 18 19 16 H 0.000000 17 C 3.942390 0.000000 18 H 3.642517 1.085297 0.000000 19 H 5.012124 1.082195 1.809861 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 -2.683710 0.180629 -0.859450 2 6 0 -1.825086 1.189858 -0.581685 3 6 0 -0.737564 1.021844 0.375502 4 6 0 -0.506209 -0.313343 0.924134 5 6 0 -1.493093 -1.345535 0.625353 6 6 0 -2.531945 -1.106291 -0.210400 7 1 0 -3.488660 0.293956 -1.582450 8 1 0 -1.905740 2.159142 -1.074619 9 1 0 -1.365732 -2.310591 1.114039 10 1 0 -3.282555 -1.869013 -0.418910 11 16 0 2.028487 -0.340581 -0.312532 12 8 0 1.803743 1.091330 -0.433793 13 8 0 1.708576 -1.388256 -1.229959 14 6 0 0.651575 -0.619602 1.599504 15 1 0 1.243448 0.121525 2.124741 16 1 0 0.845634 -1.629369 1.941628 17 6 0 0.182027 2.011830 0.583785 18 1 0 0.925643 1.967610 1.373056 19 1 0 0.137644 2.975105 0.092584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6122702 0.8185321 0.7107344 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 341.1999910225 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999660 0.002585 0.004471 0.025551 Ang= 2.99 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) = -0.437964714450E-02 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000860924 0.000920960 0.000542336 2 6 0.001963185 -0.000035945 -0.000121855 3 6 -0.006997318 0.000948202 0.003484059 4 6 -0.003028247 -0.001117335 -0.004734065 5 6 0.001841193 -0.000427825 0.001322269 6 6 -0.000183005 -0.000908890 -0.001180898 7 1 0.000423141 0.000130931 -0.000544861 8 1 0.000660517 0.000218751 -0.000774668 9 1 -0.000259529 -0.000179183 0.000602053 10 1 -0.000320950 -0.000091047 0.000384850 11 16 0.000866032 0.002958572 0.001943002 12 8 -0.001230981 -0.004957499 -0.000360950 13 8 -0.000387369 0.001770096 -0.003334883 14 6 0.005538307 -0.001376645 0.001198216 15 1 -0.000933623 -0.000572010 0.002351184 16 1 -0.000793735 0.000905482 0.000299149 17 6 0.005312195 0.001991432 -0.003445906 18 1 -0.000726754 0.001046310 0.000156152 19 1 -0.000882131 -0.001224355 0.002214816 ------------------------------------------------------------------- Cartesian Forces: Max 0.006997318 RMS 0.002133785 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 0.005850255 RMS 0.001741894 Search for a saddle point. Step number 11 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 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06179 -0.00162 0.00575 0.00842 0.01083 Eigenvalues --- 0.01435 0.01587 0.01795 0.02114 0.02270 Eigenvalues --- 0.02327 0.02473 0.02797 0.03037 0.03267 Eigenvalues --- 0.03657 0.05223 0.07009 0.07412 0.08385 Eigenvalues --- 0.08797 0.10351 0.10732 0.10939 0.11158 Eigenvalues --- 0.11205 0.12912 0.14747 0.14855 0.16410 Eigenvalues --- 0.17199 0.21385 0.24967 0.26260 0.26360 Eigenvalues --- 0.26957 0.27230 0.27549 0.27996 0.28071 Eigenvalues --- 0.32022 0.39595 0.40017 0.42892 0.45070 Eigenvalues --- 0.49531 0.55749 0.64883 0.69938 0.70992 Eigenvalues --- 0.77372 Eigenvectors required to have negative eigenvalues: R15 D21 D18 R16 D27 1 0.78678 0.23897 0.20860 0.19595 -0.14694 D30 R13 D14 D37 D29 1 0.14168 -0.12113 0.11892 0.11524 -0.10248 RFO step: Lambda0=8.464678690D-05 Lambda=-1.82207664D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09819812 RMS(Int)= 0.03860852 Iteration 2 RMS(Cart)= 0.09001737 RMS(Int)= 0.00560914 Iteration 3 RMS(Cart)= 0.00747147 RMS(Int)= 0.00144743 Iteration 4 RMS(Cart)= 0.00004938 RMS(Int)= 0.00144723 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00144723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55842 -0.00071 0.00000 -0.00355 -0.00351 2.55491 R2 2.73877 0.00009 0.00000 0.00422 0.00426 2.74303 R3 2.05582 -0.00005 0.00000 0.00028 0.00028 2.05611 R4 2.75611 0.00142 0.00000 0.00504 0.00504 2.76116 R5 2.06058 -0.00008 0.00000 0.00017 0.00017 2.06075 R6 2.76265 0.00325 0.00000 0.01121 0.01117 2.77382 R7 2.58354 -0.00028 0.00000 -0.00817 -0.00817 2.57537 R8 2.75708 0.00178 0.00000 0.00853 0.00849 2.76557 R9 2.59821 -0.00476 0.00000 -0.02024 -0.02024 2.57796 R10 2.55982 -0.00139 0.00000 -0.00488 -0.00488 2.55494 R11 2.05830 -0.00005 0.00000 0.00068 0.00068 2.05898 R12 2.06027 -0.00006 0.00000 -0.00025 -0.00025 2.06001 R13 2.74862 -0.00472 0.00000 -0.02200 -0.02200 2.72662 R14 2.70015 -0.00362 0.00000 -0.01765 -0.01765 2.68250 R15 4.01439 0.00138 0.00000 0.01298 0.01162 4.02601 R16 4.14175 -0.00180 0.00000 0.04274 0.04302 4.18477 R17 2.04881 -0.00115 0.00000 -0.00278 -0.00278 2.04604 R18 2.04784 -0.00083 0.00000 -0.00891 -0.00891 2.03892 R19 2.05091 0.00084 0.00000 -0.00136 0.00074 2.05166 R20 2.04505 -0.00026 0.00000 -0.00057 -0.00057 2.04449 A1 2.09860 0.00041 0.00000 0.00260 0.00256 2.10115 A2 2.12699 -0.00015 0.00000 0.00050 0.00052 2.12750 A3 2.05738 -0.00025 0.00000 -0.00306 -0.00304 2.05434 A4 2.11961 0.00131 0.00000 0.00281 0.00272 2.12233 A5 2.12114 -0.00067 0.00000 0.00025 0.00028 2.12142 A6 2.04232 -0.00063 0.00000 -0.00295 -0.00292 2.03940 A7 2.05953 -0.00213 0.00000 -0.00343 -0.00361 2.05592 A8 2.11545 -0.00354 0.00000 0.00111 0.00119 2.11664 A9 2.09177 0.00585 0.00000 0.00328 0.00337 2.09514 A10 2.05132 -0.00002 0.00000 0.00054 0.00031 2.05163 A11 2.11886 0.00190 0.00000 -0.00088 -0.00079 2.11808 A12 2.10901 -0.00200 0.00000 -0.00025 -0.00014 2.10887 A13 2.11782 0.00063 0.00000 0.00216 0.00189 2.11971 A14 2.04413 -0.00017 0.00000 -0.00222 -0.00225 2.04189 A15 2.12113 -0.00046 0.00000 0.00041 0.00039 2.12152 A16 2.10999 -0.00019 0.00000 -0.00048 -0.00059 2.10940 A17 2.05270 0.00008 0.00000 -0.00157 -0.00156 2.05114 A18 2.12050 0.00011 0.00000 0.00206 0.00207 2.12257 A19 2.25714 0.00227 0.00000 0.06529 0.06529 2.32243 A20 2.09972 -0.00197 0.00000 0.00298 -0.00087 2.09885 A21 1.96793 -0.00190 0.00000 -0.13542 -0.13002 1.83792 A22 2.14767 0.00035 0.00000 0.00820 0.00699 2.15466 A23 2.10998 0.00106 0.00000 0.02237 0.02115 2.13113 A24 1.96737 -0.00057 0.00000 -0.00205 -0.00331 1.96406 A25 1.69788 -0.00028 0.00000 -0.08912 -0.08799 1.60989 A26 2.14380 0.00314 0.00000 0.02165 0.02124 2.16505 A27 2.15055 -0.00252 0.00000 0.00172 0.00192 2.15246 A28 1.77173 0.00132 0.00000 0.04937 0.04912 1.82085 A29 1.97627 -0.00039 0.00000 -0.01758 -0.01801 1.95826 D1 -0.00788 -0.00004 0.00000 -0.01576 -0.01576 -0.02364 D2 3.11670 0.00092 0.00000 -0.00749 -0.00751 3.10919 D3 -3.12632 -0.00051 0.00000 -0.01753 -0.01751 3.13935 D4 -0.00174 0.00044 0.00000 -0.00925 -0.00926 -0.01100 D5 -0.06276 0.00000 0.00000 0.00899 0.00903 -0.05373 D6 3.07758 0.00029 0.00000 0.02331 0.02332 3.10090 D7 3.05659 0.00045 0.00000 0.01073 0.01075 3.06734 D8 -0.08625 0.00075 0.00000 0.02505 0.02504 -0.06121 D9 0.11384 -0.00019 0.00000 -0.00914 -0.00918 0.10466 D10 3.06128 0.00152 0.00000 -0.00315 -0.00319 3.05809 D11 -3.01148 -0.00110 0.00000 -0.01709 -0.01710 -3.02857 D12 -0.06403 0.00061 0.00000 -0.01109 -0.01110 -0.07514 D13 -0.14868 0.00034 0.00000 0.03915 0.03911 -0.10957 D14 2.89772 -0.00125 0.00000 0.03209 0.03206 2.92978 D15 -3.09885 -0.00028 0.00000 0.03347 0.03343 -3.06542 D16 -0.05245 -0.00187 0.00000 0.02641 0.02638 -0.02606 D17 -1.85651 -0.00385 0.00000 0.02735 0.02633 -1.83018 D18 3.00478 -0.00177 0.00000 0.06366 0.06455 3.06933 D19 0.04443 -0.00331 0.00000 0.02400 0.02414 0.06857 D20 1.08740 -0.00300 0.00000 0.03271 0.03168 1.11909 D21 -0.33450 -0.00093 0.00000 0.06903 0.06990 -0.26460 D22 2.98833 -0.00246 0.00000 0.02936 0.02950 3.01783 D23 0.08469 -0.00012 0.00000 -0.04639 -0.04643 0.03827 D24 -3.04223 -0.00073 0.00000 -0.07310 -0.07310 -3.11533 D25 -2.96227 0.00124 0.00000 -0.03934 -0.03938 -3.00165 D26 0.19399 0.00063 0.00000 -0.06605 -0.06605 0.12794 D27 0.46235 -0.00128 0.00000 -0.12296 -0.12309 0.33926 D28 -3.06544 0.00128 0.00000 -0.03227 -0.03213 -3.09757 D29 -2.77756 -0.00281 0.00000 -0.13021 -0.13035 -2.90791 D30 -0.02217 -0.00025 0.00000 -0.03952 -0.03938 -0.06155 D31 0.02166 0.00004 0.00000 0.02286 0.02287 0.04452 D32 -3.11864 -0.00027 0.00000 0.00798 0.00799 -3.11065 D33 -3.13525 0.00069 0.00000 0.05073 0.05073 -3.08452 D34 0.00764 0.00038 0.00000 0.03585 0.03585 0.04349 D35 1.77370 -0.00069 0.00000 0.42914 0.43692 2.21061 D36 2.32350 -0.00089 0.00000 0.36484 0.35706 2.68056 D37 -0.69053 -0.00345 0.00000 -0.34540 -0.34590 -1.03643 D38 -2.89193 -0.00106 0.00000 -0.33159 -0.33093 3.06033 Item Value Threshold Converged? Maximum Force 0.005850 0.000450 NO RMS Force 0.001742 0.000300 NO Maximum Displacement 0.764314 0.001800 NO RMS Displacement 0.139550 0.001200 NO Predicted change in Energy=-1.428134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.726298 0.341657 0.893213 2 6 0 1.843848 1.293671 0.515252 3 6 0 0.769784 1.008728 -0.433496 4 6 0 0.590741 -0.382088 -0.867243 5 6 0 1.586426 -1.361194 -0.429374 6 6 0 2.610050 -1.011859 0.381865 7 1 0 3.529108 0.549039 1.597721 8 1 0 1.895418 2.308705 0.910533 9 1 0 1.458714 -2.385796 -0.777267 10 1 0 3.369145 -1.732419 0.686681 11 16 0 -2.028681 -0.398778 0.148635 12 8 0 -1.649040 0.961520 0.444131 13 8 0 -2.090961 -1.580000 0.933409 14 6 0 -0.523393 -0.775142 -1.549338 15 1 0 -1.176291 -0.087961 -2.072578 16 1 0 -0.686031 -1.801675 -1.839020 17 6 0 -0.173237 1.944743 -0.736631 18 1 0 -0.951234 1.804939 -1.480874 19 1 0 -0.152477 2.955711 -0.351907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351999 0.000000 3 C 2.456235 1.461140 0.000000 4 C 2.860702 2.507935 1.467842 0.000000 5 C 2.438903 2.829646 2.506681 1.463478 0.000000 6 C 1.451550 2.433172 2.852046 2.456520 1.352016 7 H 1.088045 2.136894 3.457026 3.946777 3.395898 8 H 2.135401 1.090504 2.182523 3.478942 3.919054 9 H 3.440388 3.918853 3.480746 2.185479 1.089563 10 H 2.181215 3.393101 3.940224 3.457977 2.135761 11 S 4.869545 4.242084 3.186119 2.809565 3.785411 12 O 4.441789 3.509367 2.573551 2.922602 4.077530 13 O 5.186556 4.890354 4.093140 3.445122 3.927878 14 C 4.215897 3.761164 2.469737 1.364199 2.459495 15 H 4.920436 4.210346 2.770653 2.159107 3.457434 16 H 4.868569 4.639402 3.463128 2.142364 2.710200 17 C 3.692368 2.461654 1.362829 2.452522 3.757665 18 H 4.615379 3.472520 2.166299 2.745417 4.191631 19 H 4.083007 2.738550 2.155914 3.458156 4.654616 6 7 8 9 10 6 C 0.000000 7 H 2.181600 0.000000 8 H 3.437489 2.497517 0.000000 9 H 2.134681 4.305851 5.007766 0.000000 10 H 1.090112 2.461835 4.307280 2.493951 0.000000 11 S 4.684878 5.821274 4.827992 4.119157 5.586109 12 O 4.694459 5.321102 3.820422 4.728052 5.700730 13 O 4.767230 6.046427 5.569000 4.021929 5.467802 14 C 3.688366 5.299076 4.627280 2.668155 4.589991 15 H 4.605893 6.001470 4.906970 3.728422 5.565855 16 H 4.052195 5.924900 5.578453 2.463423 4.777909 17 C 4.211795 4.593968 2.669260 4.628011 5.300548 18 H 4.907839 5.579291 3.751804 4.885199 5.989730 19 H 4.889947 4.811152 2.491233 5.595406 5.954750 11 12 13 14 15 11 S 0.000000 12 O 1.442864 0.000000 13 O 1.419519 2.625644 0.000000 14 C 2.300142 2.873498 3.044519 0.000000 15 H 2.399367 2.767440 3.478327 1.082716 0.000000 16 H 2.778776 3.711523 3.115980 1.078952 1.797699 17 C 3.117445 2.130475 4.346322 2.860223 2.631113 18 H 2.944921 2.214482 4.311096 2.616209 1.995954 19 H 3.875988 2.617284 5.097296 3.935820 3.643191 16 17 18 19 16 H 0.000000 17 C 3.938765 0.000000 18 H 3.634042 1.085689 0.000000 19 H 5.012874 1.081896 1.799126 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 -2.772332 0.062293 -0.813095 2 6 0 -1.980634 1.113681 -0.503742 3 6 0 -0.842062 0.974554 0.401370 4 6 0 -0.497263 -0.374716 0.865209 5 6 0 -1.401169 -1.466902 0.502095 6 6 0 -2.490503 -1.253949 -0.269883 7 1 0 -3.622560 0.160870 -1.484837 8 1 0 -2.157127 2.104114 -0.924566 9 1 0 -1.150083 -2.460404 0.872309 10 1 0 -3.181121 -2.059921 -0.518478 11 16 0 2.062330 -0.149506 -0.271199 12 8 0 1.527531 1.152904 -0.586752 13 8 0 2.215784 -1.342831 -1.024499 14 6 0 0.681014 -0.625861 1.505231 15 1 0 1.279201 0.142966 1.977830 16 1 0 0.964465 -1.619529 1.815742 17 6 0 0.008250 2.013943 0.633625 18 1 0 0.828366 1.981233 1.344303 19 1 0 -0.136745 3.003919 0.222015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6697667 0.7967994 0.6769765 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 340.6288693755 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999164 -0.006253 0.006627 -0.039863 Ang= -4.69 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) = -0.159942849791E-02 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 1.0000 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 0.000374865 -0.000477343 -0.000072587 2 6 0.001435267 0.001284434 -0.002455566 3 6 -0.002915083 -0.003331939 0.002869772 4 6 0.007207656 0.001495622 0.001919279 5 6 -0.001264916 0.000504076 -0.000368027 6 6 0.000586531 0.000465650 0.000758921 7 1 0.000124652 0.000042506 -0.000221784 8 1 0.000459293 0.000134285 -0.000551155 9 1 0.000530800 0.000247326 -0.000740405 10 1 -0.000293102 -0.000097269 0.000393851 11 16 -0.006645187 0.000464728 0.008780287 12 8 -0.005953630 0.001330070 -0.000089034 13 8 0.001765248 -0.002136804 0.001170187 14 6 -0.003560389 -0.001770506 -0.003790629 15 1 0.002726769 0.001011725 -0.006723860 16 1 0.000270179 -0.002370611 -0.000786230 17 6 0.003939916 0.003545435 -0.002531906 18 1 0.001479999 0.000593062 -0.000527720 19 1 -0.000268869 -0.000934448 0.002966606 ------------------------------------------------------------------- Cartesian Forces: Max 0.008780287 RMS 0.002667737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020002655 RMS 0.005130745 Search for a saddle point. Step number 12 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06414 -0.00009 0.00572 0.00843 0.01083 Eigenvalues --- 0.01521 0.01631 0.01803 0.02114 0.02272 Eigenvalues --- 0.02314 0.02466 0.02802 0.03042 0.03351 Eigenvalues --- 0.03660 0.05203 0.07006 0.07453 0.08361 Eigenvalues --- 0.08753 0.10351 0.10731 0.10938 0.11160 Eigenvalues --- 0.11204 0.12957 0.14748 0.14870 0.16420 Eigenvalues --- 0.17333 0.21910 0.25100 0.26262 0.26372 Eigenvalues --- 0.26965 0.27225 0.27555 0.28010 0.28073 Eigenvalues --- 0.32148 0.39711 0.40058 0.43011 0.45075 Eigenvalues --- 0.49607 0.55942 0.64890 0.69947 0.71012 Eigenvalues --- 0.77676 Eigenvectors required to have negative eigenvalues: R15 D21 D18 R16 D27 1 0.76444 0.25827 0.22733 0.21498 -0.17743 D14 D29 D30 R13 D16 1 0.13453 -0.13181 0.12935 -0.12470 0.10791 RFO step: Lambda0=3.104782440D-03 Lambda=-8.15157800D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06521836 RMS(Int)= 0.00227755 Iteration 2 RMS(Cart)= 0.00261892 RMS(Int)= 0.00036976 Iteration 3 RMS(Cart)= 0.00000527 RMS(Int)= 0.00036973 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55491 -0.00029 0.00000 0.00447 0.00452 2.55943 R2 2.74303 -0.00140 0.00000 -0.00602 -0.00591 2.73712 R3 2.05611 -0.00004 0.00000 -0.00098 -0.00098 2.05512 R4 2.76116 0.00038 0.00000 -0.00800 -0.00805 2.75311 R5 2.06075 -0.00005 0.00000 -0.00076 -0.00076 2.06000 R6 2.77382 0.00371 0.00000 -0.01392 -0.01404 2.75978 R7 2.57537 0.00372 0.00000 0.01633 0.01633 2.59171 R8 2.76557 -0.00023 0.00000 -0.00549 -0.00554 2.76003 R9 2.57796 0.00701 0.00000 0.01866 0.01866 2.59662 R10 2.55494 0.00053 0.00000 0.00456 0.00462 2.55956 R11 2.05898 -0.00006 0.00000 -0.00028 -0.00028 2.05869 R12 2.06001 -0.00003 0.00000 -0.00011 -0.00011 2.05990 R13 2.72662 0.00082 0.00000 0.01556 0.01556 2.74218 R14 2.68250 0.00235 0.00000 0.00559 0.00559 2.68809 R15 4.02601 0.00899 0.00000 -0.17591 -0.17593 3.85008 R16 4.18477 0.00354 0.00000 -0.01331 -0.01338 4.17139 R17 2.04604 0.00225 0.00000 0.00140 0.00140 2.04743 R18 2.03892 0.00243 0.00000 0.00708 0.00708 2.04601 R19 2.05166 0.00012 0.00000 -0.00134 -0.00117 2.05049 R20 2.04449 0.00018 0.00000 0.00366 0.00366 2.04815 A1 2.10115 -0.00041 0.00000 -0.00322 -0.00347 2.09768 A2 2.12750 0.00020 0.00000 -0.00014 -0.00002 2.12748 A3 2.05434 0.00021 0.00000 0.00347 0.00358 2.05792 A4 2.12233 0.00121 0.00000 -0.00225 -0.00267 2.11966 A5 2.12142 -0.00065 0.00000 -0.00175 -0.00155 2.11987 A6 2.03940 -0.00057 0.00000 0.00405 0.00425 2.04365 A7 2.05592 -0.00025 0.00000 0.01327 0.01242 2.06834 A8 2.11664 -0.00884 0.00000 -0.00353 -0.00356 2.11308 A9 2.09514 0.00962 0.00000 -0.00230 -0.00231 2.09283 A10 2.05163 -0.00185 0.00000 -0.00386 -0.00446 2.04717 A11 2.11808 0.00573 0.00000 0.00351 0.00381 2.12188 A12 2.10887 -0.00353 0.00000 -0.00048 -0.00020 2.10866 A13 2.11971 0.00162 0.00000 0.00254 0.00208 2.12180 A14 2.04189 -0.00083 0.00000 0.00056 0.00071 2.04260 A15 2.12152 -0.00076 0.00000 -0.00290 -0.00274 2.11878 A16 2.10940 0.00016 0.00000 0.00157 0.00130 2.11070 A17 2.05114 -0.00008 0.00000 0.00137 0.00148 2.05262 A18 2.12257 -0.00007 0.00000 -0.00281 -0.00271 2.11986 A19 2.32243 -0.00107 0.00000 -0.01434 -0.01434 2.30809 A20 2.09885 0.01572 0.00000 0.02484 0.02332 2.12217 A21 1.83792 0.01304 0.00000 0.02840 0.03008 1.86799 A22 2.15466 -0.00079 0.00000 -0.00577 -0.00675 2.14790 A23 2.13113 -0.00086 0.00000 -0.00847 -0.00946 2.12167 A24 1.96406 0.00019 0.00000 -0.00567 -0.00672 1.95734 A25 1.60989 0.02000 0.00000 0.04640 0.04639 1.65628 A26 2.16505 -0.00198 0.00000 -0.00538 -0.00596 2.15909 A27 2.15246 -0.00189 0.00000 -0.01231 -0.01216 2.14030 A28 1.82085 -0.01751 0.00000 -0.10468 -0.10482 1.71603 A29 1.95826 0.00350 0.00000 0.01532 0.01552 1.97378 D1 -0.02364 0.00131 0.00000 -0.00135 -0.00155 -0.02519 D2 3.10919 -0.00008 0.00000 0.00673 0.00657 3.11576 D3 3.13935 0.00125 0.00000 -0.00786 -0.00799 3.13136 D4 -0.01100 -0.00014 0.00000 0.00021 0.00013 -0.01087 D5 -0.05373 0.00166 0.00000 0.03997 0.03987 -0.01386 D6 3.10090 -0.00017 0.00000 0.02961 0.02960 3.13051 D7 3.06734 0.00172 0.00000 0.04618 0.04602 3.11336 D8 -0.06121 -0.00011 0.00000 0.03582 0.03575 -0.02545 D9 0.10466 -0.00426 0.00000 -0.05776 -0.05796 0.04670 D10 3.05809 0.00002 0.00000 -0.01323 -0.01317 3.04492 D11 -3.02857 -0.00293 0.00000 -0.06545 -0.06571 -3.09428 D12 -0.07514 0.00135 0.00000 -0.02092 -0.02092 -0.09606 D13 -0.10957 0.00437 0.00000 0.07951 0.07966 -0.02991 D14 2.92978 0.00791 0.00000 0.07035 0.07054 3.00032 D15 -3.06542 0.00221 0.00000 0.03572 0.03557 -3.02985 D16 -0.02606 0.00575 0.00000 0.02655 0.02645 0.00038 D17 -1.83018 0.01127 0.00000 -0.02414 -0.02412 -1.85429 D18 3.06933 0.00021 0.00000 -0.14411 -0.14401 2.92532 D19 0.06857 0.00347 0.00000 -0.12288 -0.12271 -0.05414 D20 1.11909 0.01453 0.00000 0.02303 0.02286 1.14194 D21 -0.26460 0.00347 0.00000 -0.09694 -0.09704 -0.36163 D22 3.01783 0.00673 0.00000 -0.07571 -0.07574 2.94209 D23 0.03827 -0.00152 0.00000 -0.04571 -0.04558 -0.00731 D24 -3.11533 0.00031 0.00000 -0.02725 -0.02715 3.14071 D25 -3.00165 -0.00561 0.00000 -0.03684 -0.03678 -3.03843 D26 0.12794 -0.00378 0.00000 -0.01838 -0.01835 0.10959 D27 0.33926 0.00407 0.00000 0.12578 0.12564 0.46490 D28 -3.09757 -0.00226 0.00000 0.03862 0.03878 -3.05879 D29 -2.90791 0.00785 0.00000 0.11613 0.11597 -2.79194 D30 -0.06155 0.00152 0.00000 0.02897 0.02911 -0.03244 D31 0.04452 -0.00153 0.00000 -0.01459 -0.01454 0.02998 D32 -3.11065 0.00038 0.00000 -0.00377 -0.00384 -3.11449 D33 -3.08452 -0.00345 0.00000 -0.03392 -0.03380 -3.11832 D34 0.04349 -0.00153 0.00000 -0.02310 -0.02310 0.02039 D35 2.21061 -0.00199 0.00000 -0.08688 -0.08719 2.12342 D36 2.68056 -0.00161 0.00000 -0.06819 -0.06788 2.61269 D37 -1.03643 0.00219 0.00000 0.04845 0.04770 -0.98873 D38 3.06033 0.00138 0.00000 0.06959 0.06957 3.12990 Item Value Threshold Converged? Maximum Force 0.020003 0.000450 NO RMS Force 0.005131 0.000300 NO Maximum Displacement 0.274841 0.001800 NO RMS Displacement 0.064734 0.001200 NO Predicted change in Energy=-3.016872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.735160 0.340892 0.878609 2 6 0 1.841913 1.288421 0.506216 3 6 0 0.747930 0.984763 -0.406744 4 6 0 0.592077 -0.389703 -0.875102 5 6 0 1.577111 -1.367783 -0.420942 6 6 0 2.600348 -1.017549 0.394467 7 1 0 3.559903 0.561756 1.552203 8 1 0 1.909772 2.311305 0.876927 9 1 0 1.456310 -2.391913 -0.772207 10 1 0 3.348703 -1.743644 0.712222 11 16 0 -2.056795 -0.360698 0.190218 12 8 0 -1.664062 1.016530 0.424078 13 8 0 -2.063142 -1.509036 1.029691 14 6 0 -0.505985 -0.781946 -1.602072 15 1 0 -1.081161 -0.101021 -2.218018 16 1 0 -0.658883 -1.815943 -1.884406 17 6 0 -0.216420 1.917603 -0.690957 18 1 0 -0.933050 1.815769 -1.499323 19 1 0 -0.241542 2.893998 -0.221150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354392 0.000000 3 C 2.452710 1.456881 0.000000 4 C 2.863927 2.507235 1.460414 0.000000 5 C 2.439155 2.825802 2.494437 1.460546 0.000000 6 C 1.448423 2.430063 2.842999 2.457467 1.354462 7 H 1.087525 2.138603 3.453056 3.950326 3.398217 8 H 2.136305 1.090103 2.181147 3.478702 3.915458 9 H 3.439312 3.915087 3.469483 2.183193 1.089414 10 H 2.179313 3.392089 3.931960 3.457129 2.136321 11 S 4.891722 4.244923 3.167508 2.855219 3.820080 12 O 4.473951 3.517460 2.551270 2.958974 4.111473 13 O 5.144780 4.832106 4.022997 3.454176 3.921190 14 C 4.233151 3.774112 2.474344 1.374075 2.465272 15 H 4.934439 4.230409 2.793782 2.164829 3.449722 16 H 4.879110 4.648239 3.465049 2.148896 2.709657 17 C 3.696131 2.462890 1.371473 2.451782 3.752788 18 H 4.613631 3.464202 2.170252 2.753138 4.195094 19 H 4.072908 2.729052 2.158397 3.450401 4.637908 6 7 8 9 10 6 C 0.000000 7 H 2.180665 0.000000 8 H 3.433792 2.497970 0.000000 9 H 2.135141 4.307219 5.004551 0.000000 10 H 1.090054 2.462730 4.305840 2.490970 0.000000 11 S 4.707669 5.852625 4.831648 4.170612 5.603966 12 O 4.724779 5.363701 3.828028 4.773396 5.729694 13 O 4.732146 6.014967 5.513836 4.051278 5.426222 14 C 3.700132 5.318499 4.642147 2.670444 4.597765 15 H 4.606366 6.016088 4.933932 3.711781 5.559515 16 H 4.056264 5.938171 5.590807 2.458205 4.775819 17 C 4.210396 4.596814 2.670947 4.623479 5.299409 18 H 4.909076 5.574135 3.738149 4.893090 5.991140 19 H 4.873963 4.799491 2.484644 5.579177 5.938751 11 12 13 14 15 11 S 0.000000 12 O 1.451099 0.000000 13 O 1.422476 2.627645 0.000000 14 C 2.407232 2.946344 3.143179 0.000000 15 H 2.611301 2.927348 3.673473 1.083455 0.000000 16 H 2.894125 3.789774 3.249322 1.082700 1.797379 17 C 3.058448 2.037376 4.255921 2.863834 2.674796 18 H 2.975628 2.207404 4.327511 2.634591 2.052449 19 H 3.749322 2.442287 4.926413 3.935663 3.696293 16 17 18 19 16 H 0.000000 17 C 3.944548 0.000000 18 H 3.662348 1.085073 0.000000 19 H 5.012398 1.083835 1.809554 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 -2.774444 0.138260 -0.812213 2 6 0 -1.946616 1.158732 -0.484009 3 6 0 -0.802181 0.956574 0.394570 4 6 0 -0.523002 -0.393633 0.876033 5 6 0 -1.442611 -1.453077 0.469717 6 6 0 -2.516962 -1.197360 -0.314469 7 1 0 -3.636096 0.282870 -1.459788 8 1 0 -2.107173 2.166964 -0.866125 9 1 0 -1.229859 -2.458729 0.830582 10 1 0 -3.216036 -1.984877 -0.596127 11 16 0 2.078221 -0.174959 -0.280727 12 8 0 1.570660 1.163312 -0.519684 13 8 0 2.146868 -1.332876 -1.104106 14 6 0 0.626248 -0.686820 1.569824 15 1 0 1.166314 0.047008 2.156084 16 1 0 0.869449 -1.700925 1.860828 17 6 0 0.094695 1.966521 0.632393 18 1 0 0.843768 1.934310 1.416761 19 1 0 0.027121 2.934064 0.148666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6565626 0.7913306 0.6795028 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 340.2209104156 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 -0.012468 0.001422 0.011044 Ang= -1.92 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) = -0.350329424441E-02 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000404670 0.000292620 0.000145277 2 6 0.000635125 -0.000336573 -0.000153623 3 6 -0.001297902 0.000576917 -0.002106758 4 6 -0.002293066 -0.001192868 -0.001337318 5 6 0.000161539 -0.000363711 0.000518988 6 6 -0.000094545 -0.000330817 -0.000553570 7 1 0.000119244 0.000045552 -0.000137332 8 1 0.000260379 0.000121408 -0.000340008 9 1 0.000156858 0.000041707 -0.000145646 10 1 -0.000181957 -0.000081218 0.000258743 11 16 0.001312082 -0.000095894 0.000173834 12 8 -0.005119730 -0.001084021 -0.002077350 13 8 0.001757434 0.000576769 -0.001309741 14 6 0.002236596 0.000632158 0.001152458 15 1 -0.000490545 -0.000478586 0.002192795 16 1 -0.000366923 0.000563001 0.001208622 17 6 0.002484777 0.001373963 0.001900591 18 1 0.000493768 0.000216288 0.000129004 19 1 0.000631537 -0.000476696 0.000481032 ------------------------------------------------------------------- Cartesian Forces: Max 0.005119730 RMS 0.001201864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006640401 RMS 0.001759357 Search for a saddle point. Step number 13 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07262 -0.00596 0.00556 0.00843 0.01086 Eigenvalues --- 0.01411 0.01651 0.01806 0.02202 0.02277 Eigenvalues --- 0.02417 0.02466 0.02808 0.03045 0.03411 Eigenvalues --- 0.03659 0.05227 0.07097 0.07531 0.08502 Eigenvalues --- 0.08817 0.10353 0.10736 0.10940 0.11161 Eigenvalues --- 0.11206 0.13054 0.14753 0.14886 0.16438 Eigenvalues --- 0.17500 0.22735 0.25360 0.26264 0.26408 Eigenvalues --- 0.26991 0.27234 0.27569 0.28040 0.28082 Eigenvalues --- 0.32401 0.39836 0.40208 0.43201 0.45090 Eigenvalues --- 0.49733 0.56263 0.64901 0.69987 0.71034 Eigenvalues --- 0.78051 Eigenvectors required to have negative eigenvalues: R15 D21 D18 R16 D27 1 -0.72142 -0.28210 -0.25882 -0.22669 0.19326 D35 D29 R13 D14 D30 1 -0.14116 0.13770 0.12649 -0.12580 -0.11936 RFO step: Lambda0=1.024194787D-04 Lambda=-1.00754473D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.714 Iteration 1 RMS(Cart)= 0.10448495 RMS(Int)= 0.01987813 Iteration 2 RMS(Cart)= 0.03890656 RMS(Int)= 0.00261411 Iteration 3 RMS(Cart)= 0.00312990 RMS(Int)= 0.00207319 Iteration 4 RMS(Cart)= 0.00000889 RMS(Int)= 0.00207318 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00207318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55943 -0.00005 0.00000 -0.00395 -0.00392 2.55551 R2 2.73712 0.00031 0.00000 0.00178 0.00188 2.73900 R3 2.05512 0.00001 0.00000 0.00093 0.00093 2.05606 R4 2.75311 0.00024 0.00000 0.01188 0.01183 2.76493 R5 2.06000 0.00001 0.00000 0.00075 0.00075 2.06075 R6 2.75978 -0.00011 0.00000 0.00478 0.00469 2.76447 R7 2.59171 -0.00060 0.00000 -0.01253 -0.01253 2.57917 R8 2.76003 0.00019 0.00000 0.00326 0.00323 2.76326 R9 2.59662 -0.00372 0.00000 -0.00507 -0.00507 2.59155 R10 2.55956 -0.00056 0.00000 -0.00311 -0.00305 2.55651 R11 2.05869 -0.00001 0.00000 0.00083 0.00083 2.05953 R12 2.05990 0.00000 0.00000 0.00002 0.00002 2.05993 R13 2.74218 -0.00110 0.00000 -0.00547 -0.00547 2.73671 R14 2.68809 -0.00125 0.00000 0.00550 0.00550 2.69359 R15 3.85008 0.00165 0.00000 0.24614 0.24586 4.09595 R16 4.17139 -0.00179 0.00000 -0.05648 -0.05811 4.11328 R17 2.04743 -0.00129 0.00000 -0.00202 -0.00202 2.04541 R18 2.04601 -0.00080 0.00000 0.00041 0.00041 2.04641 R19 2.05049 0.00004 0.00000 -0.00515 -0.00134 2.04915 R20 2.04815 -0.00024 0.00000 -0.00197 -0.00197 2.04618 A1 2.09768 0.00028 0.00000 0.00155 0.00128 2.09896 A2 2.12748 -0.00014 0.00000 -0.00030 -0.00020 2.12728 A3 2.05792 -0.00014 0.00000 -0.00108 -0.00099 2.05694 A4 2.11966 0.00017 0.00000 0.00937 0.00893 2.12860 A5 2.11987 -0.00009 0.00000 -0.00416 -0.00401 2.11586 A6 2.04365 -0.00008 0.00000 -0.00520 -0.00506 2.03859 A7 2.06834 -0.00087 0.00000 -0.01483 -0.01550 2.05284 A8 2.11308 0.00144 0.00000 -0.01951 -0.01946 2.09362 A9 2.09283 -0.00065 0.00000 0.03829 0.03847 2.13130 A10 2.04717 0.00090 0.00000 0.00774 0.00715 2.05432 A11 2.12188 -0.00107 0.00000 0.00240 0.00250 2.12438 A12 2.10866 0.00002 0.00000 -0.01263 -0.01241 2.09626 A13 2.12180 -0.00032 0.00000 0.00261 0.00225 2.12404 A14 2.04260 0.00020 0.00000 -0.00134 -0.00117 2.04143 A15 2.11878 0.00012 0.00000 -0.00130 -0.00114 2.11764 A16 2.11070 -0.00019 0.00000 -0.00400 -0.00422 2.10648 A17 2.05262 0.00010 0.00000 0.00166 0.00177 2.05439 A18 2.11986 0.00009 0.00000 0.00234 0.00245 2.12231 A19 2.30809 0.00009 0.00000 -0.03430 -0.03430 2.27378 A20 2.12217 -0.00664 0.00000 -0.04086 -0.04404 2.07813 A21 1.86799 -0.00444 0.00000 0.08628 0.09299 1.96098 A22 2.14790 0.00043 0.00000 -0.00802 -0.00803 2.13988 A23 2.12167 0.00005 0.00000 -0.00415 -0.00415 2.11752 A24 1.95734 0.00028 0.00000 0.01119 0.01119 1.96853 A25 1.65628 -0.00337 0.00000 0.08775 0.08658 1.74286 A26 2.15909 0.00107 0.00000 0.00909 0.00911 2.16820 A27 2.14030 0.00016 0.00000 -0.00892 -0.01029 2.13001 A28 1.71603 0.00505 0.00000 0.02467 0.02416 1.74019 A29 1.97378 -0.00117 0.00000 0.00306 0.00409 1.97787 D1 -0.02519 -0.00029 0.00000 0.00312 0.00325 -0.02194 D2 3.11576 0.00035 0.00000 0.02230 0.02224 3.13801 D3 3.13136 -0.00042 0.00000 -0.01070 -0.01056 3.12080 D4 -0.01087 0.00022 0.00000 0.00848 0.00843 -0.00244 D5 -0.01386 -0.00033 0.00000 0.03724 0.03738 0.02352 D6 3.13051 0.00021 0.00000 0.03722 0.03719 -3.11549 D7 3.11336 -0.00020 0.00000 0.05052 0.05066 -3.11917 D8 -0.02545 0.00033 0.00000 0.05050 0.05046 0.02500 D9 0.04670 0.00086 0.00000 -0.05967 -0.05951 -0.01282 D10 3.04492 0.00015 0.00000 -0.02491 -0.02553 3.01940 D11 -3.09428 0.00025 0.00000 -0.07804 -0.07771 3.11120 D12 -0.09606 -0.00047 0.00000 -0.04328 -0.04372 -0.13978 D13 -0.02991 -0.00086 0.00000 0.07494 0.07478 0.04487 D14 3.00032 -0.00245 0.00000 0.04897 0.04868 3.04900 D15 -3.02985 -0.00033 0.00000 0.04542 0.04502 -2.98482 D16 0.00038 -0.00192 0.00000 0.01945 0.01892 0.01931 D17 -1.85429 -0.00562 0.00000 -0.19448 -0.19386 -2.04816 D18 2.92532 -0.00136 0.00000 -0.08105 -0.08168 2.84363 D19 -0.05414 -0.00175 0.00000 -0.10728 -0.10737 -0.16151 D20 1.14194 -0.00636 0.00000 -0.16364 -0.16295 0.97899 D21 -0.36163 -0.00210 0.00000 -0.05021 -0.05077 -0.41241 D22 2.94209 -0.00249 0.00000 -0.07644 -0.07645 2.86564 D23 -0.00731 0.00031 0.00000 -0.03729 -0.03765 -0.04496 D24 3.14071 -0.00013 0.00000 -0.03059 -0.03078 3.10994 D25 -3.03843 0.00196 0.00000 -0.01253 -0.01297 -3.05140 D26 0.10959 0.00152 0.00000 -0.00583 -0.00609 0.10350 D27 0.46490 -0.00079 0.00000 0.04849 0.04844 0.51334 D28 -3.05879 0.00174 0.00000 0.04764 0.04759 -3.01120 D29 -2.79194 -0.00239 0.00000 0.02294 0.02298 -2.76896 D30 -0.03244 0.00014 0.00000 0.02209 0.02213 -0.01031 D31 0.02998 0.00030 0.00000 -0.01885 -0.01899 0.01100 D32 -3.11449 -0.00026 0.00000 -0.01883 -0.01878 -3.13328 D33 -3.11832 0.00075 0.00000 -0.02584 -0.02616 3.13871 D34 0.02039 0.00020 0.00000 -0.02582 -0.02595 -0.00556 D35 2.12342 -0.00202 0.00000 -0.28482 -0.27289 1.85053 D36 2.61269 -0.00174 0.00000 -0.20368 -0.21561 2.39707 D37 -0.98873 0.00253 0.00000 0.30425 0.30565 -0.68307 D38 3.12990 0.00214 0.00000 0.28789 0.28557 -2.86772 Item Value Threshold Converged? Maximum Force 0.006640 0.000450 NO RMS Force 0.001759 0.000300 NO Maximum Displacement 0.510014 0.001800 NO RMS Displacement 0.098685 0.001200 NO Predicted change in Energy=-6.228363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.771617 0.344794 0.844971 2 6 0 1.885994 1.296481 0.472514 3 6 0 0.742115 0.995452 -0.388704 4 6 0 0.589401 -0.382189 -0.856514 5 6 0 1.556934 -1.371666 -0.384286 6 6 0 2.592791 -1.027797 0.415058 7 1 0 3.632382 0.573727 1.469837 8 1 0 2.003402 2.333240 0.789594 9 1 0 1.414056 -2.399964 -0.715907 10 1 0 3.317494 -1.765440 0.759927 11 16 0 -2.107992 -0.443972 0.074514 12 8 0 -1.933949 0.982564 0.253383 13 8 0 -1.930338 -1.516712 0.996140 14 6 0 -0.506791 -0.781507 -1.577359 15 1 0 -1.056370 -0.109292 -2.223614 16 1 0 -0.673080 -1.824173 -1.817986 17 6 0 -0.204179 1.950541 -0.623480 18 1 0 -0.922090 1.911334 -1.435213 19 1 0 -0.223209 2.886380 -0.079164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352317 0.000000 3 C 2.462558 1.463139 0.000000 4 C 2.861053 2.503079 1.462895 0.000000 5 C 2.435726 2.821594 2.503436 1.462253 0.000000 6 C 1.449417 2.430048 2.857372 2.459121 1.352847 7 H 1.088018 2.137030 3.462033 3.947837 3.395557 8 H 2.132403 1.090502 2.183784 3.476008 3.911989 9 H 3.437005 3.911364 3.476696 2.184317 1.089855 10 H 2.181353 3.392220 3.946448 3.459589 2.136317 11 S 5.002633 4.374872 3.226394 2.854217 3.808253 12 O 4.785299 3.839079 2.752046 3.075991 4.258554 13 O 5.059292 4.769971 3.920556 3.326943 3.753356 14 C 4.228972 3.774312 2.475934 1.371390 2.455743 15 H 4.927058 4.231171 2.796767 2.156849 3.435997 16 H 4.864329 4.640445 3.463511 2.144202 2.689465 17 C 3.686480 2.449045 1.364840 2.475016 3.767730 18 H 4.614841 3.450043 2.168778 2.807089 4.245950 19 H 4.035179 2.698308 2.145524 3.456610 4.625253 6 7 8 9 10 6 C 0.000000 7 H 2.181328 0.000000 8 H 3.432817 2.492427 0.000000 9 H 2.133386 4.305959 5.001708 0.000000 10 H 1.090067 2.464717 4.304288 2.490739 0.000000 11 S 4.749124 5.994542 5.012765 4.105543 5.626007 12 O 4.955711 5.712351 4.196974 4.856970 5.948594 13 O 4.586435 5.961391 5.508095 3.859561 5.259030 14 C 3.692938 5.315526 4.648139 2.655402 4.588702 15 H 4.595935 6.007703 4.940405 3.690984 5.547525 16 H 4.035668 5.924248 5.589912 2.429455 4.751186 17 C 4.215697 4.582226 2.648896 4.642642 5.303255 18 H 4.941293 5.565224 3.699497 4.956033 6.025892 19 H 4.847153 4.755349 2.453264 5.570593 5.905936 11 12 13 14 15 11 S 0.000000 12 O 1.448203 0.000000 13 O 1.425386 2.607314 0.000000 14 C 2.325179 2.915535 3.031486 0.000000 15 H 2.549375 2.845665 3.620976 1.082384 0.000000 16 H 2.746904 3.709196 3.097504 1.082915 1.803403 17 C 3.137737 2.167481 4.198171 2.909562 2.744007 18 H 3.038603 2.176656 4.321984 2.728383 2.173140 19 H 3.829788 2.581034 4.843325 3.972204 3.777152 16 17 18 19 16 H 0.000000 17 C 3.986876 0.000000 18 H 3.763314 1.084363 0.000000 19 H 5.041349 1.082791 1.810530 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 -2.848721 0.131170 -0.735697 2 6 0 -2.022693 1.163226 -0.450569 3 6 0 -0.809119 0.986267 0.347365 4 6 0 -0.517690 -0.356320 0.849949 5 6 0 -1.428064 -1.436264 0.471632 6 6 0 -2.533968 -1.205759 -0.272704 7 1 0 -3.760751 0.267610 -1.313077 8 1 0 -2.242407 2.174734 -0.793751 9 1 0 -1.182834 -2.436781 0.827458 10 1 0 -3.215617 -2.010843 -0.547369 11 16 0 2.115859 -0.240111 -0.244342 12 8 0 1.816376 1.160434 -0.458987 13 8 0 1.971475 -1.357637 -1.117277 14 6 0 0.648088 -0.640268 1.514061 15 1 0 1.178677 0.097217 2.102403 16 1 0 0.912381 -1.656693 1.778136 17 6 0 0.068833 2.021294 0.491270 18 1 0 0.834422 2.069643 1.257677 19 1 0 -0.020421 2.934442 -0.083735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6860307 0.7813834 0.6599872 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 339.3788057742 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.010866 -0.004674 0.005706 Ang= 1.50 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) = -0.479584001187E-02 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157355 0.000293848 0.000067275 2 6 -0.000577869 0.000013548 0.000964133 3 6 0.001146290 0.000650430 0.000976027 4 6 -0.002585095 0.000012645 0.001213865 5 6 0.000264204 0.000195471 -0.000243852 6 6 -0.000070495 -0.000243164 0.000041801 7 1 -0.000042638 -0.000045273 0.000105459 8 1 -0.000238004 -0.000001875 0.000254976 9 1 -0.000242725 -0.000034554 0.000201368 10 1 0.000113596 0.000069434 -0.000106373 11 16 -0.001976158 0.001459862 0.003149357 12 8 0.001763860 -0.002181392 -0.001554652 13 8 0.000493886 -0.000194159 -0.000436200 14 6 0.001203384 0.000026100 -0.001766106 15 1 -0.001029919 0.000581148 0.000355575 16 1 0.000642405 -0.000261474 -0.001343371 17 6 0.001891654 0.000065263 -0.002994760 18 1 -0.001054197 -0.001042775 0.001644806 19 1 0.000140467 0.000636917 -0.000529328 ------------------------------------------------------------------- Cartesian Forces: Max 0.003149357 RMS 0.001075874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003717782 RMS 0.001064403 Search for a saddle point. Step number 14 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 2 3 4 5 6 8 9 10 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06957 0.00387 0.00647 0.00852 0.01093 Eigenvalues --- 0.01551 0.01643 0.01785 0.02250 0.02273 Eigenvalues --- 0.02459 0.02767 0.02816 0.03048 0.03446 Eigenvalues --- 0.03719 0.05242 0.07046 0.07636 0.08528 Eigenvalues --- 0.08839 0.10355 0.10733 0.10940 0.11162 Eigenvalues --- 0.11205 0.13036 0.14752 0.14883 0.16432 Eigenvalues --- 0.17570 0.22966 0.25500 0.26262 0.26459 Eigenvalues --- 0.27000 0.27226 0.27588 0.28053 0.28098 Eigenvalues --- 0.33320 0.39853 0.40316 0.43545 0.45376 Eigenvalues --- 0.49988 0.56814 0.64894 0.70063 0.71090 Eigenvalues --- 0.79015 Eigenvectors required to have negative eigenvalues: R15 D27 D21 D18 D29 1 0.67545 -0.29001 0.28750 0.26205 -0.22856 R16 D14 R13 D22 D16 1 0.14464 0.14110 -0.13499 0.12975 0.11761 RFO step: Lambda0=1.661226938D-04 Lambda=-1.40276097D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07625957 RMS(Int)= 0.00180214 Iteration 2 RMS(Cart)= 0.00303393 RMS(Int)= 0.00016599 Iteration 3 RMS(Cart)= 0.00000563 RMS(Int)= 0.00016596 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55551 -0.00002 0.00000 0.00096 0.00104 2.55655 R2 2.73900 0.00056 0.00000 0.00040 0.00055 2.73955 R3 2.05606 0.00002 0.00000 -0.00030 -0.00030 2.05576 R4 2.76493 -0.00019 0.00000 -0.00439 -0.00446 2.76047 R5 2.06075 0.00005 0.00000 -0.00019 -0.00019 2.06056 R6 2.76447 -0.00017 0.00000 -0.00006 -0.00021 2.76426 R7 2.57917 -0.00163 0.00000 0.00186 0.00186 2.58104 R8 2.76326 0.00000 0.00000 -0.00077 -0.00084 2.76241 R9 2.59155 0.00069 0.00000 -0.00078 -0.00078 2.59077 R10 2.55651 0.00048 0.00000 0.00074 0.00082 2.55733 R11 2.05953 0.00000 0.00000 -0.00058 -0.00058 2.05894 R12 2.05993 -0.00001 0.00000 -0.00002 -0.00002 2.05991 R13 2.73671 -0.00140 0.00000 0.00013 0.00013 2.73684 R14 2.69359 -0.00007 0.00000 -0.00161 -0.00161 2.69198 R15 4.09595 -0.00038 0.00000 -0.07406 -0.07402 4.02192 R16 4.11328 0.00100 0.00000 -0.02008 -0.02009 4.09320 R17 2.04541 0.00067 0.00000 0.00133 0.00133 2.04674 R18 2.04641 0.00045 0.00000 -0.00070 -0.00070 2.04572 R19 2.04915 -0.00043 0.00000 0.00038 0.00032 2.04947 R20 2.04618 0.00028 0.00000 0.00047 0.00047 2.04664 A1 2.09896 -0.00019 0.00000 0.00014 -0.00005 2.09891 A2 2.12728 0.00012 0.00000 0.00024 0.00033 2.12761 A3 2.05694 0.00007 0.00000 -0.00038 -0.00029 2.05665 A4 2.12860 -0.00069 0.00000 -0.00375 -0.00417 2.12443 A5 2.11586 0.00042 0.00000 0.00242 0.00262 2.11848 A6 2.03859 0.00028 0.00000 0.00143 0.00163 2.04022 A7 2.05284 0.00143 0.00000 0.00726 0.00658 2.05942 A8 2.09362 0.00109 0.00000 0.01034 0.01064 2.10426 A9 2.13130 -0.00250 0.00000 -0.01871 -0.01838 2.11292 A10 2.05432 -0.00089 0.00000 -0.00212 -0.00284 2.05148 A11 2.12438 0.00042 0.00000 -0.00153 -0.00126 2.12312 A12 2.09626 0.00064 0.00000 0.00569 0.00601 2.10226 A13 2.12404 0.00004 0.00000 -0.00080 -0.00123 2.12281 A14 2.04143 -0.00010 0.00000 0.00009 0.00029 2.04172 A15 2.11764 0.00006 0.00000 0.00080 0.00101 2.11864 A16 2.10648 0.00031 0.00000 0.00239 0.00219 2.10868 A17 2.05439 -0.00021 0.00000 -0.00165 -0.00155 2.05284 A18 2.12231 -0.00010 0.00000 -0.00074 -0.00064 2.12167 A19 2.27378 0.00083 0.00000 0.00974 0.00974 2.28352 A20 2.07813 0.00372 0.00000 0.03269 0.03274 2.11087 A21 1.96098 0.00306 0.00000 0.03937 0.03925 2.00023 A22 2.13988 0.00012 0.00000 0.00617 0.00615 2.14603 A23 2.11752 -0.00006 0.00000 0.00041 0.00039 2.11791 A24 1.96853 -0.00015 0.00000 -0.00324 -0.00326 1.96527 A25 1.74286 -0.00079 0.00000 -0.03224 -0.03227 1.71059 A26 2.16820 -0.00098 0.00000 -0.00555 -0.00554 2.16266 A27 2.13001 0.00084 0.00000 0.00655 0.00650 2.13651 A28 1.74019 -0.00129 0.00000 0.00465 0.00467 1.74486 A29 1.97787 0.00030 0.00000 -0.00006 -0.00006 1.97781 D1 -0.02194 0.00015 0.00000 0.00375 0.00382 -0.01811 D2 3.13801 -0.00017 0.00000 -0.00283 -0.00282 3.13519 D3 3.12080 0.00018 0.00000 0.00893 0.00898 3.12978 D4 -0.00244 -0.00014 0.00000 0.00235 0.00234 -0.00010 D5 0.02352 0.00005 0.00000 -0.03115 -0.03111 -0.00759 D6 -3.11549 -0.00016 0.00000 -0.03148 -0.03153 3.13616 D7 -3.11917 0.00002 0.00000 -0.03612 -0.03606 3.12796 D8 0.02500 -0.00019 0.00000 -0.03646 -0.03648 -0.01148 D9 -0.01282 -0.00018 0.00000 0.05177 0.05179 0.03897 D10 3.01940 -0.00015 0.00000 0.03951 0.03938 3.05878 D11 3.11120 0.00013 0.00000 0.05808 0.05816 -3.11383 D12 -0.13978 0.00016 0.00000 0.04582 0.04575 -0.09403 D13 0.04487 0.00000 0.00000 -0.07903 -0.07910 -0.03423 D14 3.04900 0.00147 0.00000 -0.06162 -0.06174 2.98726 D15 -2.98482 -0.00028 0.00000 -0.06848 -0.06858 -3.05340 D16 0.01931 0.00120 0.00000 -0.05106 -0.05122 -0.03191 D17 -2.04816 0.00288 0.00000 0.06221 0.06227 -1.98588 D18 2.84363 0.00258 0.00000 0.05648 0.05649 2.90012 D19 -0.16151 0.00104 0.00000 0.04745 0.04746 -0.11404 D20 0.97899 0.00318 0.00000 0.05116 0.05117 1.03016 D21 -0.41241 0.00287 0.00000 0.04543 0.04538 -0.36703 D22 2.86564 0.00133 0.00000 0.03640 0.03636 2.90199 D23 -0.04496 0.00022 0.00000 0.05561 0.05545 0.01050 D24 3.10994 0.00027 0.00000 0.04736 0.04726 -3.12599 D25 -3.05140 -0.00121 0.00000 0.03907 0.03890 -3.01250 D26 0.10350 -0.00116 0.00000 0.03082 0.03070 0.13420 D27 0.51334 -0.00160 0.00000 -0.05276 -0.05274 0.46060 D28 -3.01120 -0.00193 0.00000 -0.04269 -0.04267 -3.05386 D29 -2.76896 -0.00021 0.00000 -0.03556 -0.03558 -2.80454 D30 -0.01031 -0.00055 0.00000 -0.02549 -0.02551 -0.03582 D31 0.01100 -0.00021 0.00000 0.00011 0.00002 0.01101 D32 -3.13328 0.00000 0.00000 0.00046 0.00045 -3.13282 D33 3.13871 -0.00027 0.00000 0.00872 0.00857 -3.13591 D34 -0.00556 -0.00005 0.00000 0.00906 0.00900 0.00344 D35 1.85053 -0.00092 0.00000 -0.10554 -0.10577 1.74476 D36 2.39707 -0.00034 0.00000 -0.08726 -0.08703 2.31004 D37 -0.68307 0.00046 0.00000 0.02840 0.02847 -0.65461 D38 -2.86772 0.00025 0.00000 0.03055 0.03050 -2.83722 Item Value Threshold Converged? Maximum Force 0.003718 0.000450 NO RMS Force 0.001064 0.000300 NO Maximum Displacement 0.309644 0.001800 NO RMS Displacement 0.075546 0.001200 NO Predicted change in Energy=-6.813803D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723666 0.323344 0.887215 2 6 0 1.840931 1.278463 0.514680 3 6 0 0.738141 0.990746 -0.399075 4 6 0 0.578190 -0.384663 -0.870663 5 6 0 1.562874 -1.369987 -0.427477 6 6 0 2.580891 -1.033991 0.398426 7 1 0 3.552292 0.536841 1.558957 8 1 0 1.927524 2.303631 0.875938 9 1 0 1.443696 -2.388309 -0.796160 10 1 0 3.319222 -1.767834 0.721797 11 16 0 -2.046547 -0.432172 0.159067 12 8 0 -1.872320 1.004030 0.225905 13 8 0 -1.766481 -1.449990 1.115576 14 6 0 -0.526037 -0.777340 -1.582048 15 1 0 -1.112473 -0.094381 -2.184326 16 1 0 -0.678398 -1.812592 -1.859441 17 6 0 -0.195023 1.946480 -0.684131 18 1 0 -0.902339 1.876253 -1.503267 19 1 0 -0.219620 2.903272 -0.177264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352869 0.000000 3 C 2.458104 1.460779 0.000000 4 C 2.862600 2.505929 1.462782 0.000000 5 C 2.437872 2.824758 2.500810 1.461807 0.000000 6 C 1.449710 2.430740 2.851543 2.458257 1.353280 7 H 1.087860 2.137586 3.458232 3.949368 3.397013 8 H 2.134363 1.090402 2.182650 3.478254 3.915013 9 H 3.438770 3.914245 3.474694 2.183861 1.089547 10 H 2.180614 3.392369 3.940571 3.458663 2.136322 11 S 4.884254 4.262068 3.176587 2.819902 3.775109 12 O 4.692947 3.734560 2.684265 3.022570 4.226513 13 O 4.833040 4.562779 3.811101 3.252315 3.670425 14 C 4.227213 3.771622 2.474611 1.370978 2.459230 15 H 4.932020 4.229886 2.790949 2.160628 3.445456 16 H 4.866249 4.640915 3.463806 2.143752 2.696242 17 C 3.690859 2.455301 1.365826 2.463104 3.762316 18 H 4.612357 3.457600 2.166688 2.775590 4.215765 19 H 4.056116 2.713791 2.150410 3.453668 4.636877 6 7 8 9 10 6 C 0.000000 7 H 2.181276 0.000000 8 H 3.434331 2.495583 0.000000 9 H 2.134110 4.306885 5.004429 0.000000 10 H 1.090058 2.463064 4.305509 2.491341 0.000000 11 S 4.672543 5.851981 4.877681 4.113482 5.558070 12 O 4.900447 5.605507 4.068209 4.852684 5.906035 13 O 4.425720 5.695036 5.271885 3.852326 5.110818 14 C 3.693392 5.312791 4.642633 2.663210 4.590729 15 H 4.603739 6.014204 4.935308 3.704472 5.557510 16 H 4.040686 5.924864 5.587166 2.442396 4.758756 17 C 4.214361 4.589215 2.658304 4.635553 5.303082 18 H 4.921265 5.569110 3.721747 4.918371 6.004320 19 H 4.865832 4.779308 2.465570 5.581262 5.928823 11 12 13 14 15 11 S 0.000000 12 O 1.448274 0.000000 13 O 1.424535 2.612456 0.000000 14 C 2.337215 2.873056 3.044394 0.000000 15 H 2.545210 2.755556 3.626949 1.083088 0.000000 16 H 2.802100 3.702360 3.188437 1.082547 1.801727 17 C 3.130034 2.128309 4.152641 2.887044 2.693959 18 H 3.066170 2.166027 4.320761 2.681300 2.095566 19 H 3.817849 2.549722 4.797406 3.951483 3.716371 16 17 18 19 16 H 0.000000 17 C 3.968076 0.000000 18 H 3.712761 1.084533 0.000000 19 H 5.027880 1.083037 1.810844 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 -2.772175 0.156727 -0.779383 2 6 0 -1.926466 1.178366 -0.512394 3 6 0 -0.759808 1.004480 0.349320 4 6 0 -0.495024 -0.330505 0.885449 5 6 0 -1.444552 -1.391889 0.555692 6 6 0 -2.524594 -1.160174 -0.226091 7 1 0 -3.647810 0.285564 -1.411922 8 1 0 -2.091844 2.174608 -0.923645 9 1 0 -1.246674 -2.379107 0.972052 10 1 0 -3.236353 -1.950545 -0.464713 11 16 0 2.066713 -0.295233 -0.292730 12 8 0 1.806730 1.123086 -0.427916 13 8 0 1.792841 -1.380586 -1.173810 14 6 0 0.667837 -0.620695 1.551124 15 1 0 1.246637 0.126910 2.079476 16 1 0 0.894685 -1.628291 1.875466 17 6 0 0.131265 2.024389 0.526114 18 1 0 0.885942 2.040347 1.304844 19 1 0 0.072547 2.950047 -0.033062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6529276 0.8076233 0.6882759 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 340.8330341210 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.005336 -0.004766 0.011801 Ang= 1.58 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) = -0.540772669279E-02 A.U. after 16 cycles NFock= 15 Conv=0.55D-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 -0.000008210 -0.000081572 0.000035621 2 6 -0.000080875 0.000027538 0.000060947 3 6 -0.000337301 -0.000097299 0.000363981 4 6 0.001044851 0.000402404 0.000388326 5 6 -0.000045215 0.000075931 0.000018985 6 6 0.000083608 0.000122234 -0.000007520 7 1 0.000045606 0.000011783 -0.000053918 8 1 -0.000027287 -0.000014165 0.000041008 9 1 -0.000113411 -0.000058954 0.000157986 10 1 -0.000018735 -0.000016290 0.000038120 11 16 -0.000975146 0.000080692 0.000170384 12 8 -0.000192974 -0.000312354 0.000832443 13 8 -0.000003927 -0.000213226 0.000315572 14 6 0.000255718 -0.000848288 -0.001161901 15 1 -0.000288169 0.000202409 -0.000110420 16 1 -0.000069922 -0.000088028 -0.000304578 17 6 0.000832371 0.000786676 -0.000913754 18 1 -0.000326330 -0.000046258 0.000285731 19 1 0.000225348 0.000066769 -0.000157014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001161901 RMS 0.000386463 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 0.002092478 RMS 0.000601291 Search for a saddle point. Step number 15 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 8 10 11 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04507 0.00424 0.00711 0.00866 0.01107 Eigenvalues --- 0.01513 0.01700 0.01736 0.02243 0.02280 Eigenvalues --- 0.02553 0.02662 0.02814 0.03043 0.03412 Eigenvalues --- 0.03662 0.05290 0.07015 0.07558 0.08498 Eigenvalues --- 0.08836 0.10356 0.10740 0.10940 0.11162 Eigenvalues --- 0.11207 0.13066 0.14754 0.14889 0.16446 Eigenvalues --- 0.17567 0.23036 0.25510 0.26264 0.26442 Eigenvalues --- 0.27008 0.27230 0.27588 0.28056 0.28106 Eigenvalues --- 0.32895 0.39862 0.40381 0.43448 0.45262 Eigenvalues --- 0.49918 0.56843 0.64904 0.70044 0.71082 Eigenvalues --- 0.78695 Eigenvectors required to have negative eigenvalues: R15 D27 D21 D29 D18 1 -0.67743 0.32466 -0.28308 0.25913 -0.24363 R16 R13 D22 D14 A19 1 -0.15575 0.13496 -0.13160 -0.12649 -0.11526 RFO step: Lambda0=1.148661506D-04 Lambda=-1.04583950D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01295938 RMS(Int)= 0.00016385 Iteration 2 RMS(Cart)= 0.00031839 RMS(Int)= 0.00002757 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55655 -0.00007 0.00000 0.00129 0.00129 2.55784 R2 2.73955 -0.00024 0.00000 -0.00199 -0.00199 2.73757 R3 2.05576 0.00000 0.00000 -0.00015 -0.00015 2.05561 R4 2.76047 0.00009 0.00000 -0.00204 -0.00204 2.75844 R5 2.06056 0.00000 0.00000 -0.00012 -0.00012 2.06044 R6 2.76426 0.00066 0.00000 -0.00465 -0.00465 2.75960 R7 2.58104 0.00044 0.00000 0.00536 0.00536 2.58640 R8 2.76241 0.00004 0.00000 -0.00196 -0.00196 2.76045 R9 2.59077 0.00111 0.00000 0.00578 0.00578 2.59656 R10 2.55733 -0.00002 0.00000 0.00130 0.00130 2.55862 R11 2.05894 0.00001 0.00000 0.00002 0.00002 2.05896 R12 2.05991 0.00001 0.00000 0.00005 0.00005 2.05996 R13 2.73684 0.00023 0.00000 0.00699 0.00699 2.74383 R14 2.69198 0.00036 0.00000 0.00235 0.00235 2.69433 R15 4.02192 0.00141 0.00000 -0.05276 -0.05276 3.96916 R16 4.09320 0.00028 0.00000 -0.01700 -0.01702 4.07618 R17 2.04674 0.00035 0.00000 0.00110 0.00110 2.04784 R18 2.04572 0.00017 0.00000 0.00012 0.00012 2.04583 R19 2.04947 -0.00003 0.00000 0.00000 0.00005 2.04952 R20 2.04664 -0.00002 0.00000 0.00050 0.00050 2.04715 A1 2.09891 -0.00003 0.00000 -0.00068 -0.00069 2.09822 A2 2.12761 0.00002 0.00000 -0.00022 -0.00022 2.12740 A3 2.05665 0.00001 0.00000 0.00089 0.00089 2.05754 A4 2.12443 0.00025 0.00000 -0.00049 -0.00051 2.12392 A5 2.11848 -0.00013 0.00000 -0.00058 -0.00057 2.11791 A6 2.04022 -0.00012 0.00000 0.00108 0.00108 2.04130 A7 2.05942 -0.00022 0.00000 0.00135 0.00133 2.06075 A8 2.10426 -0.00139 0.00000 -0.00128 -0.00128 2.10298 A9 2.11292 0.00165 0.00000 -0.00036 -0.00036 2.11257 A10 2.05148 -0.00021 0.00000 0.00056 0.00053 2.05201 A11 2.12312 0.00085 0.00000 -0.00139 -0.00139 2.12174 A12 2.10226 -0.00060 0.00000 0.00033 0.00034 2.10260 A13 2.12281 0.00022 0.00000 -0.00042 -0.00044 2.12237 A14 2.04172 -0.00011 0.00000 0.00081 0.00081 2.04254 A15 2.11864 -0.00012 0.00000 -0.00037 -0.00036 2.11828 A16 2.10868 0.00000 0.00000 -0.00007 -0.00008 2.10860 A17 2.05284 0.00000 0.00000 0.00069 0.00070 2.05353 A18 2.12167 0.00000 0.00000 -0.00063 -0.00063 2.12104 A19 2.28352 -0.00014 0.00000 -0.00623 -0.00623 2.27729 A20 2.11087 0.00196 0.00000 0.00862 0.00866 2.11953 A21 2.00023 0.00133 0.00000 -0.00795 -0.00795 1.99228 A22 2.14603 -0.00005 0.00000 -0.00285 -0.00289 2.14314 A23 2.11791 0.00021 0.00000 0.00018 0.00015 2.11806 A24 1.96527 -0.00016 0.00000 -0.00209 -0.00213 1.96315 A25 1.71059 0.00209 0.00000 -0.00384 -0.00385 1.70674 A26 2.16266 0.00003 0.00000 0.00138 0.00135 2.16402 A27 2.13651 -0.00042 0.00000 -0.00390 -0.00392 2.13259 A28 1.74486 -0.00152 0.00000 0.00417 0.00417 1.74903 A29 1.97781 0.00036 0.00000 0.00092 0.00086 1.97867 D1 -0.01811 0.00010 0.00000 -0.00580 -0.00580 -0.02392 D2 3.13519 -0.00004 0.00000 -0.00653 -0.00653 3.12866 D3 3.12978 0.00009 0.00000 -0.00398 -0.00399 3.12579 D4 -0.00010 -0.00005 0.00000 -0.00472 -0.00472 -0.00482 D5 -0.00759 0.00014 0.00000 0.00575 0.00575 -0.00184 D6 3.13616 0.00002 0.00000 0.00888 0.00888 -3.13814 D7 3.12796 0.00014 0.00000 0.00400 0.00400 3.13196 D8 -0.01148 0.00003 0.00000 0.00713 0.00713 -0.00434 D9 0.03897 -0.00036 0.00000 -0.00382 -0.00382 0.03516 D10 3.05878 0.00009 0.00000 -0.00659 -0.00659 3.05219 D11 -3.11383 -0.00022 0.00000 -0.00313 -0.00313 -3.11696 D12 -0.09403 0.00022 0.00000 -0.00590 -0.00590 -0.09992 D13 -0.03423 0.00038 0.00000 0.01315 0.01315 -0.02108 D14 2.98726 0.00070 0.00000 0.00838 0.00838 2.99564 D15 -3.05340 0.00015 0.00000 0.01600 0.01600 -3.03740 D16 -0.03191 0.00047 0.00000 0.01123 0.01123 -0.02068 D17 -1.98588 0.00122 0.00000 0.00580 0.00580 -1.98008 D18 2.90012 0.00042 0.00000 -0.00951 -0.00952 2.89060 D19 -0.11404 0.00068 0.00000 0.00688 0.00688 -0.10716 D20 1.03016 0.00154 0.00000 0.00306 0.00306 1.03322 D21 -0.36703 0.00074 0.00000 -0.01226 -0.01226 -0.37928 D22 2.90199 0.00100 0.00000 0.00414 0.00414 2.90614 D23 0.01050 -0.00015 0.00000 -0.01369 -0.01369 -0.00320 D24 -3.12599 -0.00009 0.00000 -0.01782 -0.01782 3.13937 D25 -3.01250 -0.00057 0.00000 -0.00886 -0.00885 -3.02135 D26 0.13420 -0.00051 0.00000 -0.01298 -0.01298 0.12121 D27 0.46060 -0.00031 0.00000 0.00937 0.00937 0.46997 D28 -3.05386 -0.00034 0.00000 -0.00691 -0.00691 -3.06077 D29 -2.80454 0.00005 0.00000 0.00447 0.00447 -2.80007 D30 -0.03582 0.00002 0.00000 -0.01181 -0.01181 -0.04763 D31 0.01101 -0.00011 0.00000 0.00435 0.00434 0.01536 D32 -3.13282 0.00002 0.00000 0.00109 0.00109 -3.13173 D33 -3.13591 -0.00017 0.00000 0.00866 0.00866 -3.12725 D34 0.00344 -0.00005 0.00000 0.00540 0.00540 0.00884 D35 1.74476 -0.00001 0.00000 0.02497 0.02513 1.76989 D36 2.31004 0.00022 0.00000 0.02593 0.02577 2.33581 D37 -0.65461 -0.00044 0.00000 -0.03247 -0.03247 -0.68708 D38 -2.83722 -0.00020 0.00000 -0.02837 -0.02834 -2.86555 Item Value Threshold Converged? Maximum Force 0.002092 0.000450 NO RMS Force 0.000601 0.000300 NO Maximum Displacement 0.055699 0.001800 NO RMS Displacement 0.012845 0.001200 NO Predicted change in Energy= 4.936682D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727464 0.326942 0.880975 2 6 0 1.842101 1.280823 0.509025 3 6 0 0.736771 0.989119 -0.398657 4 6 0 0.578024 -0.384192 -0.869131 5 6 0 1.556567 -1.370675 -0.418412 6 6 0 2.578747 -1.032301 0.402486 7 1 0 3.560699 0.544057 1.545693 8 1 0 1.929605 2.306769 0.867657 9 1 0 1.428509 -2.392914 -0.773037 10 1 0 3.313506 -1.767574 0.730789 11 16 0 -2.041232 -0.431670 0.150360 12 8 0 -1.842845 1.003811 0.241216 13 8 0 -1.772728 -1.464805 1.095549 14 6 0 -0.527456 -0.776056 -1.584909 15 1 0 -1.104813 -0.091216 -2.194823 16 1 0 -0.677621 -1.810066 -1.868308 17 6 0 -0.203953 1.943574 -0.676667 18 1 0 -0.910682 1.877580 -1.496694 19 1 0 -0.222474 2.900594 -0.169403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353552 0.000000 3 C 2.457396 1.459702 0.000000 4 C 2.861586 2.503892 1.460319 0.000000 5 C 2.437481 2.823492 2.498216 1.460768 0.000000 6 C 1.448658 2.429925 2.849709 2.457631 1.353966 7 H 1.087782 2.138010 3.457332 3.948338 3.397125 8 H 2.134589 1.090340 2.182339 3.476273 3.913659 9 H 3.438119 3.912938 3.472292 2.183466 1.089555 10 H 2.180137 3.392187 3.938853 3.457796 2.136592 11 S 4.883621 4.259290 3.168180 2.811071 3.761568 12 O 4.664244 3.705035 2.657833 3.003337 4.198726 13 O 4.848518 4.577059 3.814706 3.248650 3.658571 14 C 4.229857 3.772281 2.474128 1.374038 2.461186 15 H 4.931707 4.228189 2.790120 2.162229 3.446098 16 H 4.870316 4.642662 3.463499 2.146653 2.699419 17 C 3.692284 2.455900 1.368662 2.463133 3.761699 18 H 4.614531 3.457867 2.170058 2.779514 4.219144 19 H 4.053284 2.710423 2.150917 3.452569 4.633652 6 7 8 9 10 6 C 0.000000 7 H 2.180839 0.000000 8 H 3.433243 2.495467 0.000000 9 H 2.134519 4.306802 5.002999 0.000000 10 H 1.090083 2.463496 4.305135 2.491136 0.000000 11 S 4.665677 5.854967 4.876588 4.091240 5.549303 12 O 4.870548 5.577753 4.039989 4.823714 5.874369 13 O 4.427497 5.716957 5.289988 3.821114 5.108276 14 C 3.696471 5.315673 4.642848 2.664426 4.593316 15 H 4.604375 6.013488 4.933235 3.706347 5.557960 16 H 4.045413 5.929643 5.588512 2.444405 4.763004 17 C 4.214715 4.590223 2.658744 4.634582 5.303402 18 H 4.924471 5.570248 3.720429 4.922664 6.007712 19 H 4.862258 4.775691 2.461619 5.577755 5.924972 11 12 13 14 15 11 S 0.000000 12 O 1.451970 0.000000 13 O 1.425779 2.613210 0.000000 14 C 2.328364 2.869304 3.034786 0.000000 15 H 2.548073 2.770932 3.627589 1.083671 0.000000 16 H 2.799006 3.704827 3.178508 1.082609 1.800986 17 C 3.114699 2.100388 4.149560 2.885471 2.693829 18 H 3.053452 2.157019 4.316756 2.682616 2.097911 19 H 3.809739 2.528239 4.802092 3.951509 3.719109 16 17 18 19 16 H 0.000000 17 C 3.966634 0.000000 18 H 3.713644 1.084558 0.000000 19 H 5.028295 1.083304 1.811598 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 -2.776590 0.152390 -0.767482 2 6 0 -1.931754 1.175542 -0.500059 3 6 0 -0.759876 0.999615 0.352280 4 6 0 -0.489726 -0.333964 0.882484 5 6 0 -1.429953 -1.399417 0.543920 6 6 0 -2.516840 -1.167311 -0.229402 7 1 0 -3.658691 0.283316 -1.390400 8 1 0 -2.103008 2.173230 -0.905189 9 1 0 -1.218750 -2.391258 0.942386 10 1 0 -3.222578 -1.961339 -0.473806 11 16 0 2.064098 -0.284291 -0.291244 12 8 0 1.772574 1.129904 -0.443836 13 8 0 1.805640 -1.381997 -1.163646 14 6 0 0.677383 -0.620317 1.548698 15 1 0 1.245686 0.129782 2.086028 16 1 0 0.907219 -1.626531 1.875426 17 6 0 0.134654 2.021391 0.522653 18 1 0 0.890360 2.042270 1.300303 19 1 0 0.064701 2.948372 -0.033547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6566482 0.8113598 0.6897769 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 341.0991042595 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000418 -0.000854 -0.002051 Ang= -0.26 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) = -0.540569259556E-02 A.U. after 15 cycles NFock= 14 Conv=0.79D-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 0.000004377 -0.000050224 -0.000006997 2 6 -0.000071842 0.000031830 -0.000059754 3 6 -0.000076675 -0.000006952 0.000184377 4 6 0.000211225 0.000096140 0.000133714 5 6 -0.000124812 0.000055734 -0.000076167 6 6 0.000029096 0.000042694 0.000015734 7 1 0.000011741 0.000007764 0.000003209 8 1 0.000015539 0.000021090 -0.000006649 9 1 0.000019599 -0.000007851 -0.000025292 10 1 -0.000001923 -0.000016165 0.000013598 11 16 0.000118721 0.000091112 -0.000300718 12 8 0.000010050 -0.000062767 0.000207360 13 8 -0.000027498 -0.000018801 0.000036094 14 6 -0.000164180 -0.000119818 0.000019907 15 1 -0.000046448 -0.000009248 0.000020720 16 1 -0.000021983 -0.000015461 0.000002947 17 6 0.000184390 0.000001443 -0.000176093 18 1 -0.000014789 -0.000010004 -0.000021242 19 1 -0.000054588 -0.000030515 0.000035252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300718 RMS 0.000087077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301891 RMS 0.000088692 Search for a saddle point. Step number 16 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 8 10 11 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04688 0.00449 0.00689 0.00827 0.01104 Eigenvalues --- 0.01547 0.01612 0.01790 0.02162 0.02282 Eigenvalues --- 0.02305 0.02694 0.02786 0.03035 0.03239 Eigenvalues --- 0.03635 0.05269 0.06960 0.07514 0.08496 Eigenvalues --- 0.08844 0.10358 0.10752 0.10940 0.11162 Eigenvalues --- 0.11207 0.13095 0.14754 0.14892 0.16439 Eigenvalues --- 0.17575 0.23302 0.25636 0.26263 0.26466 Eigenvalues --- 0.27032 0.27235 0.27606 0.28059 0.28128 Eigenvalues --- 0.32822 0.39860 0.40551 0.43650 0.45148 Eigenvalues --- 0.50083 0.57346 0.64904 0.69982 0.71106 Eigenvalues --- 0.79006 Eigenvectors required to have negative eigenvalues: R15 D27 D29 D21 D18 1 0.63904 -0.33967 -0.27259 0.25009 0.21535 R16 D30 D22 R13 A19 1 0.19445 0.17414 0.14263 -0.14188 0.14090 RFO step: Lambda0=1.330491300D-06 Lambda=-5.83184230D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00324422 RMS(Int)= 0.00000863 Iteration 2 RMS(Cart)= 0.00001343 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55784 0.00003 0.00000 -0.00004 -0.00004 2.55780 R2 2.73757 -0.00002 0.00000 0.00007 0.00007 2.73764 R3 2.05561 0.00001 0.00000 0.00007 0.00007 2.05568 R4 2.75844 -0.00006 0.00000 0.00012 0.00012 2.75856 R5 2.06044 0.00002 0.00000 0.00006 0.00006 2.06050 R6 2.75960 -0.00003 0.00000 0.00029 0.00029 2.75989 R7 2.58640 -0.00012 0.00000 -0.00069 -0.00069 2.58571 R8 2.76045 -0.00012 0.00000 -0.00017 -0.00017 2.76029 R9 2.59656 0.00021 0.00000 0.00007 0.00007 2.59662 R10 2.55862 0.00004 0.00000 0.00001 0.00001 2.55863 R11 2.05896 0.00001 0.00000 0.00009 0.00009 2.05905 R12 2.05996 0.00001 0.00000 0.00005 0.00005 2.06001 R13 2.74383 -0.00007 0.00000 -0.00069 -0.00069 2.74314 R14 2.69433 0.00003 0.00000 0.00003 0.00003 2.69436 R15 3.96916 -0.00006 0.00000 0.00811 0.00811 3.97726 R16 4.07618 -0.00004 0.00000 0.00452 0.00452 4.08070 R17 2.04784 0.00001 0.00000 0.00006 0.00006 2.04790 R18 2.04583 0.00002 0.00000 0.00010 0.00010 2.04594 R19 2.04952 0.00001 0.00000 -0.00009 -0.00009 2.04943 R20 2.04715 -0.00001 0.00000 -0.00007 -0.00007 2.04708 A1 2.09822 -0.00001 0.00000 0.00007 0.00007 2.09829 A2 2.12740 0.00000 0.00000 -0.00005 -0.00005 2.12734 A3 2.05754 0.00001 0.00000 -0.00001 -0.00001 2.05752 A4 2.12392 -0.00002 0.00000 -0.00007 -0.00007 2.12386 A5 2.11791 0.00001 0.00000 0.00003 0.00003 2.11794 A6 2.04130 0.00001 0.00000 0.00003 0.00003 2.04134 A7 2.06075 0.00002 0.00000 0.00000 0.00000 2.06074 A8 2.10298 0.00002 0.00000 -0.00006 -0.00006 2.10292 A9 2.11257 -0.00004 0.00000 0.00029 0.00029 2.11286 A10 2.05201 0.00002 0.00000 0.00000 0.00000 2.05201 A11 2.12174 0.00006 0.00000 0.00043 0.00043 2.12217 A12 2.10260 -0.00009 0.00000 -0.00042 -0.00042 2.10218 A13 2.12237 -0.00001 0.00000 0.00003 0.00003 2.12240 A14 2.04254 0.00001 0.00000 0.00010 0.00010 2.04264 A15 2.11828 0.00000 0.00000 -0.00013 -0.00013 2.11814 A16 2.10860 -0.00001 0.00000 0.00001 0.00001 2.10861 A17 2.05353 0.00001 0.00000 0.00003 0.00003 2.05357 A18 2.12104 0.00000 0.00000 -0.00004 -0.00004 2.12100 A19 2.27729 0.00000 0.00000 0.00005 0.00005 2.27733 A20 2.11953 -0.00030 0.00000 -0.00149 -0.00150 2.11803 A21 1.99228 -0.00027 0.00000 -0.00422 -0.00422 1.98806 A22 2.14314 0.00004 0.00000 -0.00010 -0.00010 2.14305 A23 2.11806 0.00001 0.00000 -0.00013 -0.00013 2.11793 A24 1.96315 -0.00002 0.00000 -0.00011 -0.00011 1.96304 A25 1.70674 -0.00030 0.00000 -0.00225 -0.00224 1.70450 A26 2.16402 0.00008 0.00000 0.00032 0.00032 2.16433 A27 2.13259 -0.00003 0.00000 0.00022 0.00022 2.13281 A28 1.74903 0.00023 0.00000 0.00002 0.00002 1.74905 A29 1.97867 -0.00003 0.00000 -0.00004 -0.00004 1.97863 D1 -0.02392 -0.00001 0.00000 0.00056 0.00056 -0.02335 D2 3.12866 0.00003 0.00000 0.00076 0.00076 3.12942 D3 3.12579 -0.00002 0.00000 0.00023 0.00023 3.12603 D4 -0.00482 0.00002 0.00000 0.00044 0.00044 -0.00438 D5 -0.00184 -0.00002 0.00000 0.00019 0.00019 -0.00165 D6 -3.13814 0.00000 0.00000 0.00003 0.00003 -3.13811 D7 3.13196 -0.00001 0.00000 0.00050 0.00050 3.13246 D8 -0.00434 0.00001 0.00000 0.00034 0.00034 -0.00400 D9 0.03516 0.00004 0.00000 -0.00117 -0.00117 0.03399 D10 3.05219 0.00003 0.00000 0.00094 0.00094 3.05313 D11 -3.11696 0.00001 0.00000 -0.00136 -0.00136 -3.11832 D12 -0.09992 0.00000 0.00000 0.00075 0.00075 -0.09917 D13 -0.02108 -0.00005 0.00000 0.00102 0.00102 -0.02006 D14 2.99564 -0.00012 0.00000 0.00108 0.00108 2.99672 D15 -3.03740 -0.00005 0.00000 -0.00108 -0.00108 -3.03847 D16 -0.02068 -0.00012 0.00000 -0.00102 -0.00102 -0.02170 D17 -1.98008 -0.00022 0.00000 -0.00093 -0.00093 -1.98101 D18 2.89060 -0.00003 0.00000 0.00210 0.00210 2.89270 D19 -0.10716 -0.00016 0.00000 -0.00241 -0.00241 -0.10957 D20 1.03322 -0.00022 0.00000 0.00123 0.00123 1.03444 D21 -0.37928 -0.00004 0.00000 0.00425 0.00425 -0.37503 D22 2.90614 -0.00017 0.00000 -0.00025 -0.00025 2.90588 D23 -0.00320 0.00003 0.00000 -0.00032 -0.00032 -0.00352 D24 3.13937 0.00001 0.00000 0.00010 0.00010 3.13947 D25 -3.02135 0.00009 0.00000 -0.00045 -0.00045 -3.02180 D26 0.12121 0.00007 0.00000 -0.00002 -0.00002 0.12119 D27 0.46997 -0.00001 0.00000 0.00155 0.00155 0.47152 D28 -3.06077 0.00005 0.00000 0.00046 0.00046 -3.06031 D29 -2.80007 -0.00007 0.00000 0.00164 0.00164 -2.79843 D30 -0.04763 -0.00001 0.00000 0.00055 0.00055 -0.04708 D31 0.01536 0.00001 0.00000 -0.00030 -0.00030 0.01506 D32 -3.13173 -0.00001 0.00000 -0.00013 -0.00013 -3.13186 D33 -3.12725 0.00002 0.00000 -0.00074 -0.00074 -3.12799 D34 0.00884 0.00000 0.00000 -0.00057 -0.00057 0.00827 D35 1.76989 0.00007 0.00000 0.00974 0.00974 1.77963 D36 2.33581 0.00000 0.00000 0.00715 0.00715 2.34296 D37 -0.68708 -0.00016 0.00000 -0.00777 -0.00777 -0.69485 D38 -2.86555 -0.00010 0.00000 -0.00730 -0.00730 -2.87285 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.016394 0.001800 NO RMS Displacement 0.003249 0.001200 NO Predicted change in Energy=-2.250658D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.728824 0.327840 0.880166 2 6 0 1.843667 1.281872 0.508193 3 6 0 0.737105 0.989790 -0.397966 4 6 0 0.577900 -0.383798 -0.867949 5 6 0 1.556378 -1.370244 -0.417293 6 6 0 2.579170 -1.031732 0.402792 7 1 0 3.562838 0.545152 1.543903 8 1 0 1.932317 2.308230 0.865462 9 1 0 1.428134 -2.392640 -0.771541 10 1 0 3.313833 -1.767124 0.731131 11 16 0 -2.043206 -0.432179 0.147078 12 8 0 -1.842628 1.002105 0.245864 13 8 0 -1.781403 -1.470443 1.088539 14 6 0 -0.527710 -0.776251 -1.583268 15 1 0 -1.104451 -0.092044 -2.194529 16 1 0 -0.677869 -1.810599 -1.865646 17 6 0 -0.202471 1.944635 -0.676736 18 1 0 -0.911385 1.877453 -1.494716 19 1 0 -0.220856 2.901777 -0.169772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353530 0.000000 3 C 2.457385 1.459765 0.000000 4 C 2.861609 2.504074 1.460470 0.000000 5 C 2.437523 2.823611 2.498269 1.460680 0.000000 6 C 1.448695 2.429987 2.849731 2.457577 1.353970 7 H 1.087819 2.137990 3.457358 3.948395 3.397192 8 H 2.134615 1.090372 2.182444 3.476516 3.913817 9 H 3.438160 3.913109 3.472451 2.183492 1.089601 10 H 2.180211 3.392265 3.938903 3.457741 2.136595 11 S 4.887464 4.263349 3.170047 2.811195 3.762378 12 O 4.664241 3.706191 2.658889 3.003375 4.197745 13 O 4.859978 4.588373 3.821692 3.251916 3.663107 14 C 4.229957 3.772732 2.474591 1.374073 2.460844 15 H 4.931942 4.228919 2.790938 2.162231 3.445632 16 H 4.870110 4.642912 3.463873 2.146653 2.698797 17 C 3.691945 2.455604 1.368300 2.463157 3.761554 18 H 4.614378 3.457842 2.169868 2.779220 4.218796 19 H 4.053163 2.710347 2.150687 3.452602 4.633572 6 7 8 9 10 6 C 0.000000 7 H 2.180893 0.000000 8 H 3.433340 2.495461 0.000000 9 H 2.134482 4.306839 5.003214 0.000000 10 H 1.090109 2.463579 4.305245 2.491015 0.000000 11 S 4.668106 5.859524 4.881669 4.091145 5.551671 12 O 4.869643 5.577883 4.042285 4.822582 5.873091 13 O 4.435912 5.729824 5.302815 3.822496 5.116364 14 C 3.696270 5.315815 4.643494 2.664008 4.593008 15 H 4.604146 6.013775 4.934250 3.705621 5.557573 16 H 4.044843 5.929434 5.588987 2.443581 4.762229 17 C 4.214459 4.589917 2.658551 4.634632 5.303172 18 H 4.924213 5.570180 3.720571 4.922400 6.007479 19 H 4.862146 4.775636 2.461739 5.577826 5.924887 11 12 13 14 15 11 S 0.000000 12 O 1.451606 0.000000 13 O 1.425792 2.612919 0.000000 14 C 2.325771 2.870067 3.031865 0.000000 15 H 2.545600 2.774452 3.624471 1.083702 0.000000 16 H 2.795576 3.704921 3.171861 1.082664 1.800991 17 C 3.117085 2.104678 4.155957 2.886313 2.695427 18 H 3.051378 2.159413 4.317239 2.682759 2.099031 19 H 3.812691 2.532123 4.809882 3.952217 3.720665 16 17 18 19 16 H 0.000000 17 C 3.967530 0.000000 18 H 3.714007 1.084512 0.000000 19 H 5.029049 1.083268 1.811504 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 -2.779167 0.148766 -0.766630 2 6 0 -1.936505 1.173487 -0.498469 3 6 0 -0.762992 0.998767 0.351975 4 6 0 -0.489711 -0.334990 0.880542 5 6 0 -1.427840 -1.401957 0.541304 6 6 0 -2.515868 -1.171196 -0.230823 7 1 0 -3.662349 0.278680 -1.388291 8 1 0 -2.110858 2.171585 -0.901348 9 1 0 -1.214466 -2.393874 0.938549 10 1 0 -3.219989 -1.966516 -0.475805 11 16 0 2.065990 -0.279912 -0.289148 12 8 0 1.769115 1.132077 -0.448248 13 8 0 1.816764 -1.381910 -1.158842 14 6 0 0.678197 -0.620212 1.545910 15 1 0 1.244621 0.129962 2.085181 16 1 0 0.910005 -1.626634 1.870779 17 6 0 0.128441 2.022510 0.523856 18 1 0 0.886357 2.043065 1.299295 19 1 0 0.056467 2.949937 -0.031273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576867 0.8105151 0.6886229 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 341.0475985708 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000015 0.000220 -0.000983 Ang= -0.12 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) = -0.540814548890E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-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 0.000002700 -0.000009393 0.000000070 2 6 -0.000014152 -0.000005645 0.000001865 3 6 0.000026265 0.000004778 0.000010456 4 6 0.000090858 0.000037169 0.000117486 5 6 -0.000026592 0.000009574 -0.000009780 6 6 0.000011477 0.000012582 0.000007050 7 1 0.000004003 0.000000875 -0.000003117 8 1 -0.000001276 0.000001680 0.000000801 9 1 0.000004559 0.000000701 -0.000010067 10 1 -0.000003653 -0.000002637 0.000008185 11 16 -0.000057723 0.000006495 -0.000000531 12 8 -0.000016634 0.000023054 0.000062271 13 8 0.000000025 -0.000043836 0.000045872 14 6 -0.000011168 -0.000022064 -0.000143487 15 1 -0.000036878 0.000014624 -0.000002779 16 1 -0.000005104 -0.000031245 -0.000016717 17 6 0.000054942 -0.000001812 -0.000059183 18 1 -0.000008411 -0.000003250 0.000000416 19 1 -0.000013237 0.000008351 -0.000008811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143487 RMS 0.000034830 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 0.000153833 RMS 0.000042971 Search for a saddle point. Step number 17 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 8 10 11 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04404 0.00246 0.00571 0.00825 0.01076 Eigenvalues --- 0.01537 0.01812 0.01846 0.02115 0.02275 Eigenvalues --- 0.02289 0.02711 0.02816 0.03001 0.03122 Eigenvalues --- 0.03617 0.05270 0.06941 0.07514 0.08489 Eigenvalues --- 0.08848 0.10359 0.10757 0.10940 0.11162 Eigenvalues --- 0.11208 0.13124 0.14754 0.14894 0.16434 Eigenvalues --- 0.17568 0.23380 0.25673 0.26263 0.26480 Eigenvalues --- 0.27040 0.27237 0.27614 0.28060 0.28139 Eigenvalues --- 0.33031 0.39853 0.40638 0.43840 0.45247 Eigenvalues --- 0.50202 0.57790 0.64904 0.69955 0.71136 Eigenvalues --- 0.79448 Eigenvectors required to have negative eigenvalues: R15 D27 D21 D29 R16 1 -0.65396 0.30324 -0.26088 0.24184 -0.23653 D18 D30 A19 D22 R13 1 -0.20720 -0.18582 -0.14463 -0.14291 0.14080 RFO step: Lambda0=4.218104435D-07 Lambda=-9.40054648D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00158723 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000730 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55780 0.00000 0.00000 0.00013 0.00013 2.55793 R2 2.73764 -0.00001 0.00000 -0.00015 -0.00015 2.73749 R3 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05567 R4 2.75856 -0.00001 0.00000 -0.00032 -0.00032 2.75823 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75989 0.00001 0.00000 -0.00036 -0.00036 2.75952 R7 2.58571 0.00001 0.00000 0.00047 0.00047 2.58618 R8 2.76029 -0.00002 0.00000 -0.00019 -0.00019 2.76010 R9 2.59662 0.00014 0.00000 0.00040 0.00040 2.59702 R10 2.55863 0.00001 0.00000 0.00012 0.00012 2.55875 R11 2.05905 0.00000 0.00000 -0.00001 -0.00001 2.05904 R12 2.06001 0.00000 0.00000 0.00001 0.00001 2.06001 R13 2.74314 0.00004 0.00000 0.00047 0.00047 2.74360 R14 2.69436 0.00006 0.00000 0.00007 0.00007 2.69443 R15 3.97726 0.00008 0.00000 -0.00628 -0.00628 3.97098 R16 4.08070 0.00004 0.00000 0.00174 0.00174 4.08244 R17 2.04790 0.00003 0.00000 -0.00003 -0.00003 2.04787 R18 2.04594 0.00003 0.00000 0.00011 0.00011 2.04604 R19 2.04943 0.00000 0.00000 0.00009 0.00009 2.04952 R20 2.04708 0.00000 0.00000 0.00005 0.00005 2.04713 A1 2.09829 -0.00001 0.00000 -0.00003 -0.00003 2.09826 A2 2.12734 0.00000 0.00000 -0.00003 -0.00003 2.12732 A3 2.05752 0.00000 0.00000 0.00006 0.00006 2.05758 A4 2.12386 0.00000 0.00000 -0.00010 -0.00010 2.12375 A5 2.11794 0.00000 0.00000 0.00000 0.00000 2.11794 A6 2.04134 0.00000 0.00000 0.00010 0.00010 2.04144 A7 2.06074 0.00000 0.00000 0.00021 0.00021 2.06095 A8 2.10292 -0.00003 0.00000 0.00038 0.00038 2.10330 A9 2.11286 0.00003 0.00000 -0.00066 -0.00066 2.11219 A10 2.05201 -0.00001 0.00000 0.00003 0.00003 2.05203 A11 2.12217 0.00004 0.00000 -0.00010 -0.00010 2.12207 A12 2.10218 -0.00002 0.00000 0.00007 0.00007 2.10225 A13 2.12240 0.00001 0.00000 -0.00009 -0.00009 2.12231 A14 2.04264 -0.00001 0.00000 0.00008 0.00008 2.04272 A15 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A16 2.10861 0.00000 0.00000 0.00002 0.00002 2.10863 A17 2.05357 0.00000 0.00000 0.00003 0.00003 2.05360 A18 2.12100 0.00000 0.00000 -0.00005 -0.00005 2.12095 A19 2.27733 0.00000 0.00000 0.00019 0.00019 2.27753 A20 2.11803 0.00013 0.00000 0.00017 0.00017 2.11820 A21 1.98806 0.00009 0.00000 -0.00255 -0.00254 1.98552 A22 2.14305 0.00002 0.00000 0.00035 0.00035 2.14340 A23 2.11793 0.00000 0.00000 -0.00003 -0.00003 2.11790 A24 1.96304 -0.00001 0.00000 0.00000 0.00000 1.96303 A25 1.70450 0.00015 0.00000 0.00012 0.00012 1.70462 A26 2.16433 -0.00003 0.00000 -0.00037 -0.00037 2.16396 A27 2.13281 0.00001 0.00000 0.00014 0.00014 2.13295 A28 1.74905 -0.00014 0.00000 -0.00141 -0.00141 1.74764 A29 1.97863 0.00002 0.00000 -0.00008 -0.00009 1.97854 D1 -0.02335 0.00001 0.00000 0.00086 0.00086 -0.02250 D2 3.12942 0.00000 0.00000 0.00103 0.00103 3.13045 D3 3.12603 0.00001 0.00000 0.00047 0.00047 3.12649 D4 -0.00438 0.00000 0.00000 0.00064 0.00064 -0.00374 D5 -0.00165 0.00001 0.00000 0.00006 0.00006 -0.00159 D6 -3.13811 0.00000 0.00000 -0.00018 -0.00018 -3.13829 D7 3.13246 0.00001 0.00000 0.00043 0.00043 3.13289 D8 -0.00400 0.00000 0.00000 0.00019 0.00019 -0.00381 D9 0.03399 -0.00002 0.00000 -0.00108 -0.00108 0.03291 D10 3.05313 0.00000 0.00000 -0.00189 -0.00189 3.05125 D11 -3.11832 -0.00001 0.00000 -0.00125 -0.00125 -3.11957 D12 -0.09917 0.00001 0.00000 -0.00205 -0.00205 -0.10123 D13 -0.02006 0.00002 0.00000 0.00042 0.00042 -0.01963 D14 2.99672 0.00006 0.00000 0.00039 0.00039 2.99711 D15 -3.03847 0.00000 0.00000 0.00116 0.00116 -3.03731 D16 -0.02170 0.00004 0.00000 0.00112 0.00112 -0.02057 D17 -1.98101 0.00011 0.00000 0.00301 0.00301 -1.97799 D18 2.89270 0.00003 0.00000 -0.00149 -0.00149 2.89121 D19 -0.10957 0.00005 0.00000 0.00142 0.00142 -0.10815 D20 1.03444 0.00013 0.00000 0.00225 0.00225 1.03669 D21 -0.37503 0.00005 0.00000 -0.00226 -0.00226 -0.37729 D22 2.90588 0.00007 0.00000 0.00065 0.00065 2.90653 D23 -0.00352 0.00000 0.00000 0.00044 0.00044 -0.00308 D24 3.13947 0.00001 0.00000 0.00071 0.00071 3.14018 D25 -3.02180 -0.00004 0.00000 0.00049 0.00049 -3.02131 D26 0.12119 -0.00003 0.00000 0.00076 0.00076 0.12195 D27 0.47152 -0.00004 0.00000 -0.00033 -0.00033 0.47119 D28 -3.06031 -0.00002 0.00000 0.00066 0.00066 -3.05966 D29 -2.79843 0.00000 0.00000 -0.00037 -0.00037 -2.79880 D30 -0.04708 0.00002 0.00000 0.00062 0.00062 -0.04646 D31 0.01506 -0.00001 0.00000 -0.00071 -0.00071 0.01435 D32 -3.13186 0.00000 0.00000 -0.00047 -0.00047 -3.13233 D33 -3.12799 -0.00003 0.00000 -0.00099 -0.00099 -3.12898 D34 0.00827 -0.00001 0.00000 -0.00075 -0.00075 0.00752 D35 1.77963 0.00001 0.00000 0.00540 0.00540 1.78504 D36 2.34296 0.00002 0.00000 0.00452 0.00452 2.34748 D37 -0.69485 0.00000 0.00000 -0.00540 -0.00540 -0.70025 D38 -2.87285 -0.00001 0.00000 -0.00518 -0.00518 -2.87804 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.007305 0.001800 NO RMS Displacement 0.001588 0.001200 NO Predicted change in Energy=-2.590945D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.728472 0.327844 0.880509 2 6 0 1.843664 1.281993 0.507755 3 6 0 0.737276 0.989584 -0.398234 4 6 0 0.578344 -0.383768 -0.868397 5 6 0 1.556694 -1.370159 -0.417660 6 6 0 2.578956 -1.031685 0.403208 7 1 0 3.562228 0.545239 1.544534 8 1 0 1.932741 2.308599 0.864198 9 1 0 1.429081 -2.392385 -0.772613 10 1 0 3.313352 -1.767144 0.732001 11 16 0 -2.042780 -0.430527 0.148278 12 8 0 -1.838762 1.003336 0.249722 13 8 0 -1.784276 -1.471270 1.087970 14 6 0 -0.527273 -0.776153 -1.584151 15 1 0 -1.104284 -0.092061 -2.195258 16 1 0 -0.677636 -1.810607 -1.866247 17 6 0 -0.203625 1.943628 -0.676488 18 1 0 -0.911562 1.876267 -1.495365 19 1 0 -0.222422 2.901072 -0.170051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353600 0.000000 3 C 2.457223 1.459593 0.000000 4 C 2.861489 2.503915 1.460277 0.000000 5 C 2.437524 2.823589 2.498041 1.460582 0.000000 6 C 1.448617 2.429957 2.849495 2.457483 1.354034 7 H 1.087813 2.138032 3.457187 3.948272 3.397222 8 H 2.134677 1.090370 2.182354 3.476366 3.913800 9 H 3.438150 3.913090 3.472243 2.183453 1.089598 10 H 2.180164 3.392271 3.938673 3.457639 2.136624 11 S 4.886322 4.262206 3.169243 2.811780 3.762899 12 O 4.659808 3.701958 2.656315 3.002774 4.196189 13 O 4.862586 4.591193 3.823981 3.254536 3.665955 14 C 4.230040 3.772715 2.474533 1.374285 2.460988 15 H 4.932209 4.229031 2.791164 2.162612 3.445895 16 H 4.870238 4.642953 3.463829 2.146872 2.699005 17 C 3.692180 2.455928 1.368547 2.462738 3.761236 18 H 4.614352 3.457878 2.169924 2.778609 4.218177 19 H 4.053758 2.711005 2.151017 3.452404 4.633571 6 7 8 9 10 6 C 0.000000 7 H 2.180857 0.000000 8 H 3.433308 2.495501 0.000000 9 H 2.134543 4.306869 5.003207 0.000000 10 H 1.090111 2.463587 4.305258 2.491037 0.000000 11 S 4.667636 5.858137 4.880586 4.092767 5.551165 12 O 4.866323 5.572888 4.038010 4.822332 5.869619 13 O 4.438459 5.732352 5.306006 3.825687 5.118600 14 C 3.696424 5.315897 4.643466 2.664230 4.593149 15 H 4.604473 6.014028 4.934264 3.705853 5.557900 16 H 4.045063 5.929577 5.589030 2.443922 4.762433 17 C 4.214378 4.590215 2.659130 4.634218 5.303093 18 H 4.923868 5.570226 3.720821 4.921623 6.007121 19 H 4.862399 4.776330 2.462807 5.577744 5.925170 11 12 13 14 15 11 S 0.000000 12 O 1.451853 0.000000 13 O 1.425830 2.613293 0.000000 14 C 2.327559 2.872225 3.033723 0.000000 15 H 2.547056 2.777999 3.625492 1.083686 0.000000 16 H 2.797597 3.707265 3.172885 1.082720 1.801021 17 C 3.114377 2.101354 4.156116 2.885448 2.694787 18 H 3.050002 2.160333 4.317552 2.681584 2.097929 19 H 3.809802 2.527878 4.810341 3.951531 3.719945 16 17 18 19 16 H 0.000000 17 C 3.966673 0.000000 18 H 3.712858 1.084561 0.000000 19 H 5.028342 1.083297 1.811518 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 -2.778337 0.149125 -0.767687 2 6 0 -1.936066 1.173781 -0.497703 3 6 0 -0.763082 0.998122 0.352982 4 6 0 -0.490344 -0.335761 0.880977 5 6 0 -1.428243 -1.402417 0.540551 6 6 0 -2.515448 -1.171166 -0.232698 7 1 0 -3.661014 0.279557 -1.389945 8 1 0 -2.110611 2.172415 -0.899166 9 1 0 -1.215667 -2.394433 0.937968 10 1 0 -3.219247 -1.966378 -0.478966 11 16 0 2.065677 -0.278468 -0.289314 12 8 0 1.765359 1.132862 -0.450037 13 8 0 1.820331 -1.382065 -1.158148 14 6 0 0.677299 -0.621363 1.547085 15 1 0 1.243785 0.128333 2.086922 16 1 0 0.909131 -1.628114 1.871105 17 6 0 0.129650 2.020978 0.525359 18 1 0 0.886327 2.040813 1.302095 19 1 0 0.058362 2.949126 -0.028709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572753 0.8105650 0.6887988 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 341.0502270943 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000257 0.000120 -0.000100 Ang= -0.03 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) = -0.540781180280E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-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 0.000005239 0.000008853 -0.000009026 2 6 0.000006457 0.000002198 0.000006281 3 6 -0.000021471 0.000013889 -0.000016190 4 6 -0.000075398 -0.000024995 -0.000011120 5 6 0.000014721 -0.000002599 -0.000001393 6 6 -0.000003620 -0.000006765 -0.000004642 7 1 0.000004154 0.000001837 -0.000005600 8 1 -0.000014078 -0.000005570 0.000018753 9 1 -0.000005024 -0.000001073 0.000007377 10 1 -0.000002568 -0.000000951 0.000003071 11 16 0.000050831 -0.000009892 -0.000033276 12 8 -0.000000861 -0.000025398 -0.000053381 13 8 0.000017816 0.000017309 -0.000028539 14 6 -0.000023921 0.000000948 0.000086130 15 1 -0.000002799 -0.000004008 0.000033127 16 1 0.000006323 0.000023269 0.000000720 17 6 0.000070048 0.000043305 -0.000041572 18 1 -0.000014570 -0.000009236 0.000025677 19 1 -0.000011281 -0.000021121 0.000023601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086130 RMS 0.000025707 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 0.000267401 RMS 0.000058630 Search for a saddle point. Step number 18 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 8 10 11 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04760 0.00252 0.00628 0.00838 0.01058 Eigenvalues --- 0.01560 0.01801 0.01928 0.02104 0.02273 Eigenvalues --- 0.02288 0.02702 0.02863 0.02970 0.03096 Eigenvalues --- 0.03670 0.05278 0.06912 0.07531 0.08510 Eigenvalues --- 0.08861 0.10360 0.10762 0.10940 0.11162 Eigenvalues --- 0.11207 0.13132 0.14754 0.14894 0.16433 Eigenvalues --- 0.17587 0.23466 0.25722 0.26263 0.26488 Eigenvalues --- 0.27054 0.27242 0.27623 0.28062 0.28161 Eigenvalues --- 0.33148 0.39854 0.40733 0.44019 0.45374 Eigenvalues --- 0.50327 0.58251 0.64904 0.69996 0.71166 Eigenvalues --- 0.79940 Eigenvectors required to have negative eigenvalues: R15 D27 D21 D29 R16 1 -0.64288 0.29755 -0.24446 0.23623 -0.20722 D30 D18 D37 A19 D22 1 -0.20400 -0.18460 -0.15187 -0.14929 -0.14371 RFO step: Lambda0=4.606257062D-07 Lambda=-1.44234748D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104849 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55793 0.00000 0.00000 -0.00007 -0.00007 2.55786 R2 2.73749 0.00002 0.00000 0.00008 0.00008 2.73757 R3 2.05567 0.00000 0.00000 0.00002 0.00002 2.05568 R4 2.75823 0.00000 0.00000 0.00018 0.00018 2.75842 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75952 -0.00003 0.00000 0.00021 0.00021 2.75973 R7 2.58618 -0.00006 0.00000 -0.00035 -0.00035 2.58583 R8 2.76010 0.00000 0.00000 0.00002 0.00002 2.76012 R9 2.59702 -0.00005 0.00000 -0.00006 -0.00006 2.59696 R10 2.55875 0.00000 0.00000 -0.00004 -0.00004 2.55872 R11 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.74360 -0.00001 0.00000 -0.00016 -0.00016 2.74344 R14 2.69443 -0.00003 0.00000 0.00007 0.00007 2.69450 R15 3.97098 -0.00007 0.00000 0.00481 0.00481 3.97579 R16 4.08244 -0.00003 0.00000 -0.00053 -0.00053 4.08191 R17 2.04787 -0.00002 0.00000 0.00009 0.00009 2.04796 R18 2.04604 -0.00002 0.00000 -0.00003 -0.00003 2.04601 R19 2.04952 0.00000 0.00000 -0.00007 -0.00007 2.04945 R20 2.04713 -0.00001 0.00000 -0.00005 -0.00005 2.04708 A1 2.09826 0.00000 0.00000 0.00003 0.00003 2.09829 A2 2.12732 0.00000 0.00000 0.00001 0.00001 2.12732 A3 2.05758 0.00000 0.00000 -0.00003 -0.00003 2.05755 A4 2.12375 -0.00001 0.00000 0.00001 0.00001 2.12377 A5 2.11794 0.00001 0.00000 0.00004 0.00004 2.11798 A6 2.04144 0.00001 0.00000 -0.00005 -0.00005 2.04139 A7 2.06095 0.00001 0.00000 -0.00011 -0.00011 2.06084 A8 2.10330 0.00008 0.00000 -0.00008 -0.00008 2.10322 A9 2.11219 -0.00010 0.00000 0.00024 0.00024 2.11243 A10 2.05203 0.00001 0.00000 0.00001 0.00001 2.05205 A11 2.12207 -0.00005 0.00000 -0.00001 -0.00001 2.12206 A12 2.10225 0.00004 0.00000 0.00003 0.00003 2.10228 A13 2.12231 -0.00001 0.00000 0.00002 0.00002 2.12233 A14 2.04272 0.00001 0.00000 -0.00001 -0.00001 2.04271 A15 2.11815 0.00001 0.00000 -0.00001 -0.00001 2.11815 A16 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A17 2.05360 0.00000 0.00000 -0.00002 -0.00002 2.05358 A18 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A19 2.27753 0.00000 0.00000 -0.00035 -0.00035 2.27718 A20 2.11820 -0.00018 0.00000 -0.00013 -0.00013 2.11807 A21 1.98552 -0.00012 0.00000 0.00069 0.00069 1.98621 A22 2.14340 0.00000 0.00000 -0.00032 -0.00032 2.14308 A23 2.11790 0.00000 0.00000 -0.00006 -0.00006 2.11783 A24 1.96303 0.00000 0.00000 -0.00006 -0.00006 1.96297 A25 1.70462 -0.00027 0.00000 -0.00101 -0.00101 1.70361 A26 2.16396 0.00004 0.00000 0.00032 0.00032 2.16428 A27 2.13295 0.00001 0.00000 0.00009 0.00009 2.13304 A28 1.74764 0.00019 0.00000 0.00067 0.00067 1.74831 A29 1.97854 -0.00004 0.00000 -0.00003 -0.00004 1.97851 D1 -0.02250 -0.00002 0.00000 -0.00113 -0.00113 -0.02363 D2 3.13045 -0.00001 0.00000 -0.00140 -0.00140 3.12906 D3 3.12649 -0.00002 0.00000 -0.00080 -0.00080 3.12570 D4 -0.00374 0.00000 0.00000 -0.00107 -0.00107 -0.00481 D5 -0.00159 -0.00001 0.00000 0.00029 0.00029 -0.00130 D6 -3.13829 0.00001 0.00000 0.00072 0.00072 -3.13757 D7 3.13289 -0.00001 0.00000 -0.00003 -0.00003 3.13286 D8 -0.00381 0.00001 0.00000 0.00040 0.00040 -0.00340 D9 0.03291 0.00005 0.00000 0.00127 0.00127 0.03418 D10 3.05125 0.00001 0.00000 0.00177 0.00177 3.05302 D11 -3.11957 0.00004 0.00000 0.00153 0.00153 -3.11804 D12 -0.10123 -0.00001 0.00000 0.00203 0.00203 -0.09920 D13 -0.01963 -0.00004 0.00000 -0.00059 -0.00059 -0.02022 D14 2.99711 -0.00008 0.00000 -0.00029 -0.00029 2.99682 D15 -3.03731 -0.00001 0.00000 -0.00107 -0.00107 -3.03838 D16 -0.02057 -0.00005 0.00000 -0.00076 -0.00076 -0.02134 D17 -1.97799 -0.00015 0.00000 -0.00153 -0.00153 -1.97952 D18 2.89121 0.00002 0.00000 0.00203 0.00203 2.89324 D19 -0.10815 -0.00009 0.00000 -0.00139 -0.00139 -0.10954 D20 1.03669 -0.00018 0.00000 -0.00104 -0.00104 1.03565 D21 -0.37729 -0.00002 0.00000 0.00252 0.00252 -0.37477 D22 2.90653 -0.00012 0.00000 -0.00090 -0.00090 2.90563 D23 -0.00308 0.00001 0.00000 -0.00020 -0.00020 -0.00328 D24 3.14018 -0.00001 0.00000 -0.00046 -0.00046 3.13972 D25 -3.02131 0.00005 0.00000 -0.00050 -0.00050 -3.02181 D26 0.12195 0.00004 0.00000 -0.00076 -0.00076 0.12119 D27 0.47119 0.00000 0.00000 -0.00009 -0.00009 0.47109 D28 -3.05966 0.00001 0.00000 -0.00152 -0.00152 -3.06117 D29 -2.79880 -0.00004 0.00000 0.00022 0.00022 -2.79859 D30 -0.04646 -0.00003 0.00000 -0.00121 -0.00121 -0.04767 D31 0.01435 0.00001 0.00000 0.00038 0.00038 0.01473 D32 -3.13233 -0.00001 0.00000 -0.00007 -0.00007 -3.13240 D33 -3.12898 0.00003 0.00000 0.00066 0.00066 -3.12833 D34 0.00752 0.00001 0.00000 0.00020 0.00020 0.00773 D35 1.78504 -0.00002 0.00000 -0.00086 -0.00085 1.78418 D36 2.34748 -0.00004 0.00000 -0.00080 -0.00080 2.34668 D37 -0.70025 0.00000 0.00000 0.00113 0.00113 -0.69911 D38 -2.87804 0.00001 0.00000 0.00117 0.00117 -2.87687 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.002805 0.001800 NO RMS Displacement 0.001049 0.001200 YES Predicted change in Energy=-4.908734D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.728967 0.328027 0.880054 2 6 0 1.843849 1.282111 0.507999 3 6 0 0.737361 0.989920 -0.398094 4 6 0 0.577920 -0.383664 -0.867753 5 6 0 1.556229 -1.370141 -0.417073 6 6 0 2.579028 -1.031611 0.403070 7 1 0 3.563165 0.545427 1.543534 8 1 0 1.932481 2.308482 0.865234 9 1 0 1.427963 -2.392551 -0.771280 10 1 0 3.313345 -1.767153 0.731861 11 16 0 -2.042651 -0.432012 0.146920 12 8 0 -1.840093 1.001975 0.248309 13 8 0 -1.783410 -1.472098 1.087194 14 6 0 -0.527884 -0.775945 -1.583212 15 1 0 -1.104607 -0.091588 -2.194380 16 1 0 -0.677867 -1.810232 -1.866062 17 6 0 -0.202526 1.944460 -0.677155 18 1 0 -0.911650 1.876617 -1.494915 19 1 0 -0.221433 2.901777 -0.170539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353563 0.000000 3 C 2.457287 1.459691 0.000000 4 C 2.861526 2.504011 1.460388 0.000000 5 C 2.437545 2.823636 2.498158 1.460595 0.000000 6 C 1.448659 2.429981 2.849595 2.457490 1.354014 7 H 1.087821 2.138009 3.457263 3.948316 3.397230 8 H 2.134669 1.090372 2.182411 3.476453 3.913840 9 H 3.438177 3.913138 3.472363 2.183462 1.089604 10 H 2.180193 3.392277 3.938775 3.457652 2.136615 11 S 4.887073 4.263036 3.169763 2.810568 3.761664 12 O 4.661503 3.703693 2.657301 3.002062 4.195792 13 O 4.862603 4.591094 3.823859 3.253059 3.664207 14 C 4.230072 3.772781 2.474597 1.374253 2.460991 15 H 4.931988 4.228864 2.790904 2.162440 3.445804 16 H 4.870300 4.643038 3.463907 2.146793 2.698969 17 C 3.692073 2.455799 1.368360 2.462841 3.761309 18 H 4.614401 3.458016 2.169904 2.778672 4.218246 19 H 4.053738 2.710927 2.150875 3.452419 4.633589 6 7 8 9 10 6 C 0.000000 7 H 2.180879 0.000000 8 H 3.433343 2.495513 0.000000 9 H 2.134527 4.306874 5.003242 0.000000 10 H 1.090114 2.463585 4.305273 2.491028 0.000000 11 S 4.667446 5.859275 4.881389 4.090473 5.550807 12 O 4.867037 5.575055 4.039786 4.821053 5.870248 13 O 4.437671 5.732759 5.305649 3.822836 5.117640 14 C 3.696428 5.315943 4.643487 2.664204 4.593158 15 H 4.604297 6.013808 4.934113 3.705881 5.557761 16 H 4.045068 5.929657 5.589070 2.443801 4.762440 17 C 4.214372 4.590118 2.658897 4.634330 5.303089 18 H 4.923918 5.570297 3.721007 4.921709 6.007177 19 H 4.862422 4.776360 2.462554 5.577751 5.925191 11 12 13 14 15 11 S 0.000000 12 O 1.451767 0.000000 13 O 1.425869 2.613040 0.000000 14 C 2.325116 2.870079 3.031838 0.000000 15 H 2.545094 2.775527 3.624267 1.083734 0.000000 16 H 2.795394 3.705380 3.171480 1.082704 1.801010 17 C 3.116533 2.103897 4.157522 2.885724 2.694664 18 H 3.050336 2.160054 4.317539 2.681633 2.097692 19 H 3.812055 2.530759 4.811700 3.951607 3.719699 16 17 18 19 16 H 0.000000 17 C 3.967009 0.000000 18 H 3.712850 1.084523 0.000000 19 H 5.028535 1.083269 1.811443 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 -2.779222 0.147647 -0.766570 2 6 0 -1.937123 1.172835 -0.498255 3 6 0 -0.763623 0.998554 0.352168 4 6 0 -0.489474 -0.335086 0.880352 5 6 0 -1.426884 -1.402533 0.541003 6 6 0 -2.515010 -1.172275 -0.231211 7 1 0 -3.662621 0.277233 -1.387995 8 1 0 -2.111946 2.170879 -0.901066 9 1 0 -1.213004 -2.394374 0.938172 10 1 0 -3.218395 -1.968092 -0.476717 11 16 0 2.065728 -0.278652 -0.288858 12 8 0 1.766042 1.132635 -0.450368 13 8 0 1.819826 -1.382334 -1.157489 14 6 0 0.678744 -0.619557 1.545869 15 1 0 1.244737 0.131023 2.085093 16 1 0 0.910895 -1.625800 1.871183 17 6 0 0.127634 2.022470 0.524412 18 1 0 0.885749 2.042716 1.299680 19 1 0 0.055740 2.950110 -0.030374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576708 0.8106440 0.6886645 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 341.0546691315 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000337 -0.000101 -0.000174 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540811203666E-02 A.U. after 13 cycles NFock= 12 Conv=0.71D-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 -0.000000414 -0.000006052 0.000003010 2 6 -0.000004874 0.000001466 -0.000007077 3 6 0.000022271 -0.000020776 -0.000002302 4 6 0.000043503 0.000016033 0.000012274 5 6 -0.000008744 0.000002097 0.000001843 6 6 0.000001064 0.000004113 0.000004305 7 1 -0.000002831 -0.000001502 0.000003759 8 1 0.000004451 0.000001754 -0.000005993 9 1 0.000000850 0.000000240 -0.000001586 10 1 0.000003824 0.000001493 -0.000004684 11 16 -0.000057469 0.000005850 0.000062272 12 8 -0.000024857 0.000012862 -0.000015853 13 8 0.000018280 -0.000010036 -0.000000405 14 6 0.000023455 -0.000012799 -0.000060633 15 1 -0.000003966 0.000004330 -0.000013450 16 1 -0.000007710 -0.000013319 0.000003644 17 6 -0.000038639 -0.000001539 0.000044971 18 1 0.000012725 0.000006375 -0.000013710 19 1 0.000019080 0.000009411 -0.000010384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062272 RMS 0.000019471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159825 RMS 0.000034031 Search for a saddle point. Step number 19 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 8 10 11 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05185 0.00523 0.00621 0.00795 0.01076 Eigenvalues --- 0.01591 0.01739 0.02044 0.02257 0.02287 Eigenvalues --- 0.02501 0.02697 0.02887 0.03027 0.03184 Eigenvalues --- 0.03725 0.05379 0.06930 0.07576 0.08528 Eigenvalues --- 0.08872 0.10361 0.10766 0.10940 0.11162 Eigenvalues --- 0.11206 0.13149 0.14754 0.14896 0.16433 Eigenvalues --- 0.17594 0.23549 0.25805 0.26263 0.26521 Eigenvalues --- 0.27071 0.27244 0.27638 0.28062 0.28181 Eigenvalues --- 0.33485 0.39853 0.40816 0.44244 0.45590 Eigenvalues --- 0.50530 0.58874 0.64904 0.70035 0.71215 Eigenvalues --- 0.80964 Eigenvectors required to have negative eigenvalues: R15 D21 D27 D18 D29 1 0.70315 0.30611 -0.25399 0.21426 -0.19211 R16 D30 R13 D22 A19 1 0.18772 0.15632 -0.13916 0.13346 0.13224 RFO step: Lambda0=1.596000431D-07 Lambda=-4.40950556D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089106 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55786 0.00000 0.00000 0.00003 0.00003 2.55790 R2 2.73757 -0.00001 0.00000 -0.00004 -0.00004 2.73752 R3 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05568 R4 2.75842 0.00000 0.00000 -0.00007 -0.00007 2.75834 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75973 0.00002 0.00000 -0.00012 -0.00012 2.75961 R7 2.58583 0.00005 0.00000 0.00018 0.00018 2.58600 R8 2.76012 0.00000 0.00000 -0.00002 -0.00002 2.76010 R9 2.59696 0.00003 0.00000 0.00005 0.00005 2.59701 R10 2.55872 0.00000 0.00000 0.00002 0.00002 2.55874 R11 2.05905 0.00000 0.00000 -0.00001 -0.00001 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.74344 0.00001 0.00000 0.00014 0.00014 2.74358 R14 2.69450 0.00001 0.00000 0.00001 0.00001 2.69451 R15 3.97579 0.00005 0.00000 -0.00202 -0.00202 3.97377 R16 4.08191 0.00001 0.00000 -0.00054 -0.00054 4.08137 R17 2.04796 0.00001 0.00000 -0.00002 -0.00002 2.04794 R18 2.04601 0.00001 0.00000 0.00000 0.00000 2.04602 R19 2.04945 0.00001 0.00000 0.00002 0.00002 2.04948 R20 2.04708 0.00000 0.00000 0.00002 0.00002 2.04711 A1 2.09829 0.00000 0.00000 -0.00002 -0.00002 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05755 0.00000 0.00000 0.00002 0.00002 2.05757 A4 2.12377 0.00001 0.00000 0.00000 0.00000 2.12376 A5 2.11798 -0.00001 0.00000 -0.00003 -0.00003 2.11796 A6 2.04139 -0.00001 0.00000 0.00003 0.00003 2.04141 A7 2.06084 -0.00001 0.00000 0.00003 0.00003 2.06087 A8 2.10322 -0.00006 0.00000 -0.00005 -0.00005 2.10317 A9 2.11243 0.00008 0.00000 0.00000 0.00000 2.11244 A10 2.05205 -0.00001 0.00000 0.00000 0.00000 2.05205 A11 2.12206 0.00004 0.00000 0.00001 0.00001 2.12207 A12 2.10228 -0.00003 0.00000 -0.00003 -0.00003 2.10225 A13 2.12233 0.00001 0.00000 0.00000 0.00000 2.12232 A14 2.04271 0.00000 0.00000 0.00001 0.00001 2.04271 A15 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A17 2.05358 0.00000 0.00000 0.00001 0.00001 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.27718 0.00000 0.00000 -0.00008 -0.00008 2.27710 A20 2.11807 0.00009 0.00000 0.00011 0.00011 2.11818 A21 1.98621 0.00007 0.00000 0.00076 0.00076 1.98697 A22 2.14308 0.00000 0.00000 0.00010 0.00010 2.14318 A23 2.11783 0.00000 0.00000 0.00001 0.00001 2.11785 A24 1.96297 0.00000 0.00000 0.00001 0.00001 1.96298 A25 1.70361 0.00016 0.00000 0.00070 0.00070 1.70431 A26 2.16428 -0.00001 0.00000 -0.00014 -0.00014 2.16414 A27 2.13304 -0.00001 0.00000 -0.00011 -0.00011 2.13292 A28 1.74831 -0.00010 0.00000 -0.00018 -0.00018 1.74813 A29 1.97851 0.00002 0.00000 0.00010 0.00010 1.97860 D1 -0.02363 0.00001 0.00000 0.00019 0.00019 -0.02343 D2 3.12906 0.00000 0.00000 0.00027 0.00027 3.12933 D3 3.12570 0.00001 0.00000 0.00017 0.00017 3.12587 D4 -0.00481 0.00000 0.00000 0.00025 0.00025 -0.00456 D5 -0.00130 0.00000 0.00000 -0.00025 -0.00025 -0.00156 D6 -3.13757 -0.00001 0.00000 -0.00037 -0.00037 -3.13794 D7 3.13286 0.00001 0.00000 -0.00023 -0.00023 3.13263 D8 -0.00340 0.00000 0.00000 -0.00035 -0.00035 -0.00375 D9 0.03418 -0.00002 0.00000 0.00005 0.00005 0.03423 D10 3.05302 0.00000 0.00000 -0.00004 -0.00004 3.05298 D11 -3.11804 -0.00002 0.00000 -0.00002 -0.00002 -3.11806 D12 -0.09920 0.00001 0.00000 -0.00011 -0.00011 -0.09931 D13 -0.02022 0.00002 0.00000 -0.00023 -0.00023 -0.02045 D14 2.99682 0.00004 0.00000 -0.00038 -0.00038 2.99644 D15 -3.03838 0.00001 0.00000 -0.00014 -0.00014 -3.03852 D16 -0.02134 0.00003 0.00000 -0.00029 -0.00029 -0.02162 D17 -1.97952 0.00007 0.00000 0.00015 0.00015 -1.97937 D18 2.89324 -0.00001 0.00000 -0.00105 -0.00105 2.89219 D19 -0.10954 0.00005 0.00000 0.00038 0.00038 -0.10916 D20 1.03565 0.00009 0.00000 0.00006 0.00006 1.03571 D21 -0.37477 0.00001 0.00000 -0.00114 -0.00114 -0.37592 D22 2.90563 0.00007 0.00000 0.00029 0.00029 2.90592 D23 -0.00328 -0.00001 0.00000 0.00018 0.00018 -0.00310 D24 3.13972 0.00000 0.00000 0.00021 0.00021 3.13993 D25 -3.02181 -0.00003 0.00000 0.00032 0.00032 -3.02148 D26 0.12119 -0.00002 0.00000 0.00036 0.00036 0.12155 D27 0.47109 0.00000 0.00000 0.00022 0.00022 0.47131 D28 -3.06117 0.00000 0.00000 0.00062 0.00062 -3.06056 D29 -2.79859 0.00002 0.00000 0.00007 0.00007 -2.79852 D30 -0.04767 0.00002 0.00000 0.00046 0.00046 -0.04720 D31 0.01473 -0.00001 0.00000 0.00006 0.00006 0.01479 D32 -3.13240 0.00000 0.00000 0.00018 0.00018 -3.13221 D33 -3.12833 -0.00002 0.00000 0.00003 0.00003 -3.12830 D34 0.00773 0.00000 0.00000 0.00015 0.00015 0.00787 D35 1.78418 -0.00003 0.00000 -0.00274 -0.00274 1.78145 D36 2.34668 -0.00001 0.00000 -0.00223 -0.00223 2.34445 D37 -0.69911 0.00002 0.00000 0.00184 0.00184 -0.69728 D38 -2.87687 0.00001 0.00000 0.00179 0.00179 -2.87508 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003701 0.001800 NO RMS Displacement 0.000891 0.001200 YES Predicted change in Energy=-1.406743D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.728553 0.327745 0.880391 2 6 0 1.843341 1.281777 0.508363 3 6 0 0.737145 0.989622 -0.398035 4 6 0 0.577987 -0.383812 -0.868025 5 6 0 1.556472 -1.370207 -0.417581 6 6 0 2.579080 -1.031719 0.402835 7 1 0 3.562466 0.545092 1.544239 8 1 0 1.931772 2.308085 0.865831 9 1 0 1.428534 -2.392508 -0.772209 10 1 0 3.313632 -1.767163 0.731318 11 16 0 -2.042567 -0.431380 0.147648 12 8 0 -1.840478 1.002872 0.247223 13 8 0 -1.781452 -1.470280 1.088725 14 6 0 -0.527827 -0.776189 -1.583468 15 1 0 -1.104738 -0.091942 -2.194564 16 1 0 -0.677878 -1.810529 -1.866096 17 6 0 -0.202905 1.944156 -0.677022 18 1 0 -0.911181 1.876753 -1.495569 19 1 0 -0.221767 2.901428 -0.170293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353581 0.000000 3 C 2.457267 1.459652 0.000000 4 C 2.861504 2.503947 1.460322 0.000000 5 C 2.437528 2.823594 2.498093 1.460584 0.000000 6 C 1.448636 2.429962 2.849550 2.457487 1.354025 7 H 1.087817 2.138021 3.457235 3.948290 3.397222 8 H 2.134670 1.090372 2.182393 3.476392 3.913799 9 H 3.438155 3.913093 3.472294 2.183453 1.089600 10 H 2.180179 3.392271 3.938729 3.457645 2.136622 11 S 4.886385 4.262077 3.169197 2.810900 3.762175 12 O 4.661839 3.703580 2.657193 3.002607 4.196754 13 O 4.859675 4.588002 3.821636 3.252112 3.663429 14 C 4.230045 3.772720 2.474569 1.374279 2.460986 15 H 4.932099 4.228958 2.791026 2.162512 3.445819 16 H 4.870234 4.642947 3.463861 2.146827 2.698963 17 C 3.692122 2.455811 1.368453 2.462867 3.761346 18 H 4.614355 3.457908 2.169922 2.778775 4.218307 19 H 4.053661 2.710814 2.150903 3.452425 4.633589 6 7 8 9 10 6 C 0.000000 7 H 2.180868 0.000000 8 H 3.433317 2.495504 0.000000 9 H 2.134532 4.306866 5.003198 0.000000 10 H 1.090113 2.463591 4.305261 2.491033 0.000000 11 S 4.667456 5.858358 4.880146 4.091540 5.551023 12 O 4.867882 5.575268 4.039323 4.822270 5.871311 13 O 4.435879 5.729457 5.302241 3.823296 5.116226 14 C 3.696426 5.315904 4.643430 2.664203 4.593155 15 H 4.604365 6.013922 4.934221 3.705828 5.557801 16 H 4.045043 5.929575 5.588978 2.443822 4.762415 17 C 4.214424 4.590142 2.658888 4.634362 5.303145 18 H 4.923928 5.570213 3.720839 4.921799 6.007179 19 H 4.862393 4.776229 2.462386 5.577773 5.925174 11 12 13 14 15 11 S 0.000000 12 O 1.451838 0.000000 13 O 1.425875 2.613062 0.000000 14 C 2.325960 2.870460 3.032153 0.000000 15 H 2.545721 2.775294 3.624602 1.083724 0.000000 16 H 2.796353 3.705804 3.172477 1.082706 1.801011 17 C 3.115704 2.102830 4.155484 2.885740 2.694797 18 H 3.050849 2.159766 4.317242 2.681937 2.098051 19 H 3.811038 2.529636 4.809322 3.951658 3.719889 16 17 18 19 16 H 0.000000 17 C 3.967008 0.000000 18 H 3.713188 1.084536 0.000000 19 H 5.028550 1.083282 1.811520 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 -2.778562 0.149248 -0.766915 2 6 0 -1.935666 1.173750 -0.498393 3 6 0 -0.762616 0.998527 0.352391 4 6 0 -0.489704 -0.335250 0.880689 5 6 0 -1.428008 -1.401894 0.541330 6 6 0 -2.515749 -1.170780 -0.231191 7 1 0 -3.661565 0.279510 -1.388753 8 1 0 -2.109575 2.171925 -0.901274 9 1 0 -1.215156 -2.393846 0.938765 10 1 0 -3.219898 -1.965959 -0.476567 11 16 0 2.065482 -0.279670 -0.289392 12 8 0 1.767351 1.132247 -0.448898 13 8 0 1.816873 -1.381995 -1.158984 14 6 0 0.678289 -0.620755 1.546213 15 1 0 1.244964 0.129228 2.085529 16 1 0 0.909774 -1.627280 1.871135 17 6 0 0.129505 2.021788 0.524792 18 1 0 0.886761 2.041793 1.300924 19 1 0 0.058247 2.949525 -0.029938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575332 0.8107587 0.6888926 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 341.0636370732 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000193 -0.000033 0.000319 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825017589E-02 A.U. after 13 cycles NFock= 12 Conv=0.52D-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 0.000000677 -0.000002232 0.000000373 2 6 -0.000001797 0.000000647 -0.000001090 3 6 0.000007201 0.000000343 -0.000000815 4 6 0.000005017 0.000001535 0.000008109 5 6 -0.000002493 -0.000000743 -0.000000265 6 6 0.000001572 0.000001849 0.000001100 7 1 -0.000000277 -0.000000094 0.000000365 8 1 0.000001154 0.000000407 -0.000001455 9 1 0.000001179 0.000000446 -0.000001628 10 1 -0.000000372 -0.000000214 0.000000588 11 16 0.000007242 -0.000005148 -0.000007385 12 8 0.000002234 0.000004024 -0.000002082 13 8 -0.000001144 -0.000001895 0.000000664 14 6 -0.000008394 0.000000148 -0.000004589 15 1 -0.000002095 -0.000000530 0.000002623 16 1 -0.000002946 0.000000924 0.000004136 17 6 -0.000007859 -0.000000731 0.000006150 18 1 0.000000882 0.000001969 -0.000004880 19 1 0.000000219 -0.000000704 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008394 RMS 0.000003250 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 0.000024458 RMS 0.000006004 Search for a saddle point. Step number 20 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 8 10 11 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05456 0.00454 0.00644 0.00717 0.01056 Eigenvalues --- 0.01575 0.01754 0.02057 0.02253 0.02285 Eigenvalues --- 0.02430 0.02727 0.02946 0.03012 0.03148 Eigenvalues --- 0.03743 0.05372 0.06917 0.07590 0.08541 Eigenvalues --- 0.08877 0.10362 0.10771 0.10940 0.11162 Eigenvalues --- 0.11206 0.13165 0.14754 0.14896 0.16434 Eigenvalues --- 0.17605 0.23570 0.25789 0.26263 0.26504 Eigenvalues --- 0.27074 0.27247 0.27635 0.28063 0.28195 Eigenvalues --- 0.33342 0.39854 0.40846 0.44252 0.45590 Eigenvalues --- 0.50515 0.58925 0.64905 0.70037 0.71215 Eigenvalues --- 0.81028 Eigenvectors required to have negative eigenvalues: R15 D21 D27 D18 D29 1 -0.67742 -0.29591 0.26884 -0.20426 0.20266 R16 D30 A19 R13 D22 1 -0.18665 -0.17567 -0.14659 0.14580 -0.14324 RFO step: Lambda0=6.805524824D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55790 0.00000 0.00000 0.00000 0.00000 2.55789 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75961 -0.00001 0.00000 0.00003 0.00003 2.75964 R7 2.58600 0.00000 0.00000 -0.00002 -0.00002 2.58598 R8 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R9 2.59701 0.00001 0.00000 -0.00001 -0.00001 2.59700 R10 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.74358 0.00001 0.00000 -0.00003 -0.00003 2.74354 R14 2.69451 0.00000 0.00000 -0.00001 -0.00001 2.69450 R15 3.97377 -0.00001 0.00000 0.00036 0.00036 3.97413 R16 4.08137 0.00000 0.00000 0.00015 0.00015 4.08151 R17 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R18 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R19 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R20 2.04711 0.00000 0.00000 -0.00001 -0.00001 2.04710 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.12376 0.00000 0.00000 0.00000 0.00000 2.12377 A5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04141 0.00000 0.00000 -0.00001 -0.00001 2.04141 A7 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06087 A8 2.10317 0.00001 0.00000 0.00001 0.00001 2.10318 A9 2.11244 -0.00002 0.00000 0.00000 0.00000 2.11244 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12207 -0.00001 0.00000 0.00001 0.00001 2.12208 A12 2.10225 0.00001 0.00000 -0.00001 -0.00001 2.10225 A13 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.27710 0.00000 0.00000 0.00006 0.00006 2.27716 A20 2.11818 -0.00002 0.00000 0.00001 0.00001 2.11819 A21 1.98697 -0.00001 0.00000 0.00002 0.00002 1.98699 A22 2.14318 0.00000 0.00000 0.00002 0.00002 2.14320 A23 2.11785 0.00000 0.00000 0.00002 0.00002 2.11786 A24 1.96298 0.00000 0.00000 0.00001 0.00001 1.96299 A25 1.70431 -0.00002 0.00000 -0.00003 -0.00003 1.70428 A26 2.16414 0.00000 0.00000 0.00001 0.00001 2.16415 A27 2.13292 0.00000 0.00000 0.00001 0.00001 2.13293 A28 1.74813 0.00002 0.00000 0.00007 0.00007 1.74819 A29 1.97860 0.00000 0.00000 -0.00001 -0.00001 1.97859 D1 -0.02343 0.00000 0.00000 0.00008 0.00008 -0.02336 D2 3.12933 0.00000 0.00000 0.00009 0.00009 3.12941 D3 3.12587 0.00000 0.00000 0.00005 0.00005 3.12592 D4 -0.00456 0.00000 0.00000 0.00006 0.00006 -0.00450 D5 -0.00156 0.00000 0.00000 0.00001 0.00001 -0.00155 D6 -3.13794 0.00000 0.00000 -0.00001 -0.00001 -3.13795 D7 3.13263 0.00000 0.00000 0.00003 0.00003 3.13266 D8 -0.00375 0.00000 0.00000 0.00001 0.00001 -0.00374 D9 0.03423 0.00000 0.00000 -0.00010 -0.00010 0.03414 D10 3.05298 0.00000 0.00000 -0.00013 -0.00013 3.05285 D11 -3.11806 0.00000 0.00000 -0.00011 -0.00011 -3.11817 D12 -0.09931 0.00000 0.00000 -0.00014 -0.00014 -0.09945 D13 -0.02045 0.00000 0.00000 0.00003 0.00003 -0.02042 D14 2.99644 -0.00001 0.00000 0.00003 0.00003 2.99647 D15 -3.03852 0.00000 0.00000 0.00006 0.00006 -3.03845 D16 -0.02162 0.00000 0.00000 0.00007 0.00007 -0.02156 D17 -1.97937 -0.00001 0.00000 -0.00006 -0.00006 -1.97943 D18 2.89219 0.00000 0.00000 0.00006 0.00006 2.89224 D19 -0.10916 -0.00001 0.00000 0.00000 0.00000 -0.10916 D20 1.03571 -0.00002 0.00000 -0.00010 -0.00010 1.03561 D21 -0.37592 -0.00001 0.00000 0.00003 0.00003 -0.37589 D22 2.90592 -0.00001 0.00000 -0.00003 -0.00003 2.90589 D23 -0.00310 0.00000 0.00000 0.00005 0.00005 -0.00306 D24 3.13993 0.00000 0.00000 0.00006 0.00006 3.13999 D25 -3.02148 0.00001 0.00000 0.00004 0.00004 -3.02144 D26 0.12155 0.00001 0.00000 0.00006 0.00006 0.12161 D27 0.47131 0.00000 0.00000 -0.00009 -0.00009 0.47122 D28 -3.06056 0.00001 0.00000 0.00006 0.00006 -3.06050 D29 -2.79852 0.00000 0.00000 -0.00009 -0.00009 -2.79861 D30 -0.04720 0.00000 0.00000 0.00006 0.00006 -0.04715 D31 0.01479 0.00000 0.00000 -0.00007 -0.00007 0.01473 D32 -3.13221 0.00000 0.00000 -0.00005 -0.00005 -3.13226 D33 -3.12830 0.00000 0.00000 -0.00009 -0.00009 -3.12839 D34 0.00787 0.00000 0.00000 -0.00007 -0.00007 0.00781 D35 1.78145 0.00000 0.00000 0.00010 0.00010 1.78155 D36 2.34445 0.00000 0.00000 0.00007 0.00007 2.34452 D37 -0.69728 0.00000 0.00000 -0.00001 -0.00001 -0.69729 D38 -2.87508 0.00000 0.00000 -0.00003 -0.00003 -2.87511 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000421 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.228768D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3685 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4518 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4259 -DE/DX = 0.0 ! ! R15 R(12,17) 2.1028 -DE/DX = 0.0 ! ! R16 R(12,18) 2.1598 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0837 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0827 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0845 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2219 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8865 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.8901 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6827 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.35 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.9644 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0794 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.503 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.0338 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5738 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.5856 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.4501 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6002 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0389 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3609 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.815 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6622 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.5221 -DE/DX = 0.0 ! ! A19 A(12,11,13) 130.468 -DE/DX = 0.0 ! ! A20 A(11,12,17) 121.363 -DE/DX = 0.0 ! ! A21 A(11,12,18) 113.8451 -DE/DX = 0.0 ! ! A22 A(4,14,15) 122.795 -DE/DX = 0.0 ! ! A23 A(4,14,16) 121.3437 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.4705 -DE/DX = 0.0 ! ! A25 A(3,17,12) 97.6497 -DE/DX = 0.0 ! ! A26 A(3,17,18) 123.9963 -DE/DX = 0.0 ! ! A27 A(3,17,19) 122.2075 -DE/DX = 0.0 ! ! A28 A(12,17,19) 100.1602 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.3656 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.3427 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.2971 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.099 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.2612 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0893 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7907 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.4863 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.215 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9614 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 174.9228 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.6516 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -5.6903 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.172 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 171.6833 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -174.0942 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -1.239 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) -113.4095 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) 165.7101 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) -6.2545 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) 59.3418 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) -21.5385 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) 166.4969 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1779 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.9047 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) -173.1182 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) 6.9644 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) 27.0043 -DE/DX = 0.0 ! ! D28 D(3,4,14,16) -175.357 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -160.3433 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) -2.7046 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8476 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.4627 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.2385 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.4512 -DE/DX = 0.0 ! ! D35 D(13,11,12,17) 102.0694 -DE/DX = 0.0 ! ! D36 D(13,11,12,18) 134.3268 -DE/DX = 0.0 ! ! D37 D(11,12,17,3) -39.951 -DE/DX = 0.0 ! ! D38 D(11,12,17,19) -164.7298 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.728553 0.327745 0.880391 2 6 0 1.843341 1.281777 0.508363 3 6 0 0.737145 0.989622 -0.398035 4 6 0 0.577987 -0.383812 -0.868025 5 6 0 1.556472 -1.370207 -0.417581 6 6 0 2.579080 -1.031719 0.402835 7 1 0 3.562466 0.545092 1.544239 8 1 0 1.931772 2.308085 0.865831 9 1 0 1.428534 -2.392508 -0.772209 10 1 0 3.313632 -1.767163 0.731318 11 16 0 -2.042567 -0.431380 0.147648 12 8 0 -1.840478 1.002872 0.247223 13 8 0 -1.781452 -1.470280 1.088725 14 6 0 -0.527827 -0.776189 -1.583468 15 1 0 -1.104738 -0.091942 -2.194564 16 1 0 -0.677878 -1.810529 -1.866096 17 6 0 -0.202905 1.944156 -0.677022 18 1 0 -0.911181 1.876753 -1.495569 19 1 0 -0.221767 2.901428 -0.170293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353581 0.000000 3 C 2.457267 1.459652 0.000000 4 C 2.861504 2.503947 1.460322 0.000000 5 C 2.437528 2.823594 2.498093 1.460584 0.000000 6 C 1.448636 2.429962 2.849550 2.457487 1.354025 7 H 1.087817 2.138021 3.457235 3.948290 3.397222 8 H 2.134670 1.090372 2.182393 3.476392 3.913799 9 H 3.438155 3.913093 3.472294 2.183453 1.089600 10 H 2.180179 3.392271 3.938729 3.457645 2.136622 11 S 4.886385 4.262077 3.169197 2.810900 3.762175 12 O 4.661839 3.703580 2.657193 3.002607 4.196754 13 O 4.859675 4.588002 3.821636 3.252112 3.663429 14 C 4.230045 3.772720 2.474569 1.374279 2.460986 15 H 4.932099 4.228958 2.791026 2.162512 3.445819 16 H 4.870234 4.642947 3.463861 2.146827 2.698963 17 C 3.692122 2.455811 1.368453 2.462867 3.761346 18 H 4.614355 3.457908 2.169922 2.778775 4.218307 19 H 4.053661 2.710814 2.150903 3.452425 4.633589 6 7 8 9 10 6 C 0.000000 7 H 2.180868 0.000000 8 H 3.433317 2.495504 0.000000 9 H 2.134532 4.306866 5.003198 0.000000 10 H 1.090113 2.463591 4.305261 2.491033 0.000000 11 S 4.667456 5.858358 4.880146 4.091540 5.551023 12 O 4.867882 5.575268 4.039323 4.822270 5.871311 13 O 4.435879 5.729457 5.302241 3.823296 5.116226 14 C 3.696426 5.315904 4.643430 2.664203 4.593155 15 H 4.604365 6.013922 4.934221 3.705828 5.557801 16 H 4.045043 5.929575 5.588978 2.443822 4.762415 17 C 4.214424 4.590142 2.658888 4.634362 5.303145 18 H 4.923928 5.570213 3.720839 4.921799 6.007179 19 H 4.862393 4.776229 2.462386 5.577773 5.925174 11 12 13 14 15 11 S 0.000000 12 O 1.451838 0.000000 13 O 1.425875 2.613062 0.000000 14 C 2.325960 2.870460 3.032153 0.000000 15 H 2.545721 2.775294 3.624602 1.083724 0.000000 16 H 2.796353 3.705804 3.172477 1.082706 1.801011 17 C 3.115704 2.102830 4.155484 2.885740 2.694797 18 H 3.050849 2.159766 4.317242 2.681937 2.098051 19 H 3.811038 2.529636 4.809322 3.951658 3.719889 16 17 18 19 16 H 0.000000 17 C 3.967008 0.000000 18 H 3.713188 1.084536 0.000000 19 H 5.028550 1.083282 1.811520 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 -2.778562 0.149248 -0.766915 2 6 0 -1.935666 1.173750 -0.498393 3 6 0 -0.762616 0.998527 0.352391 4 6 0 -0.489704 -0.335250 0.880689 5 6 0 -1.428008 -1.401894 0.541330 6 6 0 -2.515749 -1.170780 -0.231191 7 1 0 -3.661565 0.279510 -1.388753 8 1 0 -2.109575 2.171925 -0.901274 9 1 0 -1.215156 -2.393846 0.938765 10 1 0 -3.219898 -1.965959 -0.476567 11 16 0 2.065482 -0.279670 -0.289392 12 8 0 1.767351 1.132247 -0.448898 13 8 0 1.816873 -1.381995 -1.158984 14 6 0 0.678289 -0.620755 1.546213 15 1 0 1.244964 0.129228 2.085529 16 1 0 0.909774 -1.627280 1.871135 17 6 0 0.129505 2.021788 0.524792 18 1 0 0.886761 2.041793 1.300924 19 1 0 0.058247 2.949525 -0.029938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575332 0.8107587 0.6888926 ********************************************************************** 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 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209067 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079265 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141950 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808418 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243026 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058288 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 0.846397 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856484 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838216 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857455 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.808463 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645446 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.621892 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.529648 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826675 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826409 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.101451 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848867 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 S 0.000000 12 O 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 0.852583 Mulliken charges: 1 1 C -0.209067 2 C -0.079265 3 C -0.141950 4 C 0.191582 5 C -0.243026 6 C -0.058288 7 H 0.153603 8 H 0.143516 9 H 0.161784 10 H 0.142545 11 S 1.191537 12 O -0.645446 13 O -0.621892 14 C -0.529648 15 H 0.173325 16 H 0.173591 17 C -0.101451 18 H 0.151133 19 H 0.147417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055464 2 C 0.064251 3 C -0.141950 4 C 0.191582 5 C -0.081242 6 C 0.084257 11 S 1.191537 12 O -0.645446 13 O -0.621892 14 C -0.182733 17 C 0.197100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4331 Y= 1.3979 Z= 2.4957 Tot= 2.8932 N-N= 3.410636370732D+02 E-N=-6.107074694696D+02 KE=-3.438854381305D+01 1|1| IMPERIAL COLLEGE-CHWS-106|FTS|RPM6|ZDO|C8H8O2S1|WQT14|15-Feb-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,2.7285526387,0.3277454232,0.880 3905726|C,1.8433405462,1.2817770403,0.5083632549|C,0.7371446957,0.9896 215478,-0.3980354474|C,0.5779871373,-0.3838122033,-0.8680249192|C,1.55 64723207,-1.3702066965,-0.4175810971|C,2.5790801161,-1.0317192645,0.40 28348211|H,3.5624657873,0.5450924583,1.5442394752|H,1.9317721793,2.308 0845768,0.8658309362|H,1.4285341716,-2.3925078159,-0.7722085637|H,3.31 36324182,-1.7671626651,0.7313181571|S,-2.0425665184,-0.4313803955,0.14 76484338|O,-1.8404782693,1.0028720384,0.247223378|O,-1.7814520972,-1.4 702801455,1.0887247941|C,-0.5278274697,-0.7761890008,-1.5834677547|H,- 1.1047381442,-0.0919422138,-2.1945636803|H,-0.6778784039,-1.8105287287 ,-1.8660962795|C,-0.202905024,1.9441562679,-0.6770222178|H,-0.91118074 02,1.8767529063,-1.495569476|H,-0.2217673443,2.9014278706,-0.170293387 2||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=5.155e-009|RM SF=3.250e-006|Dipole=0.196531,0.5093013,-0.9988198|PG=C01 [X(C8H8O2S1) ]||@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 18:44:23 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7285526387,0.3277454232,0.8803905726 C,0,1.8433405462,1.2817770403,0.5083632549 C,0,0.7371446957,0.9896215478,-0.3980354474 C,0,0.5779871373,-0.3838122033,-0.8680249192 C,0,1.5564723207,-1.3702066965,-0.4175810971 C,0,2.5790801161,-1.0317192645,0.4028348211 H,0,3.5624657873,0.5450924583,1.5442394752 H,0,1.9317721793,2.3080845768,0.8658309362 H,0,1.4285341716,-2.3925078159,-0.7722085637 H,0,3.3136324182,-1.7671626651,0.7313181571 S,0,-2.0425665184,-0.4313803955,0.1476484338 O,0,-1.8404782693,1.0028720384,0.247223378 O,0,-1.7814520972,-1.4702801455,1.0887247941 C,0,-0.5278274697,-0.7761890008,-1.5834677547 H,0,-1.1047381442,-0.0919422138,-2.1945636803 H,0,-0.6778784039,-1.8105287287,-1.8660962795 C,0,-0.202905024,1.9441562679,-0.6770222178 H,0,-0.9111807402,1.8767529063,-1.495569476 H,0,-0.2217673443,2.9014278706,-0.1702933872 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4597 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3685 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4518 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4259 calculate D2E/DX2 analytically ! ! R15 R(12,17) 2.1028 calculate D2E/DX2 analytically ! ! R16 R(12,18) 2.1598 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0827 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0845 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2219 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8865 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.8901 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6827 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.35 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.9644 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0794 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.503 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.0338 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5738 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 121.5856 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.4501 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6002 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.0389 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3609 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.815 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.6622 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.5221 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 130.468 calculate D2E/DX2 analytically ! ! A20 A(11,12,17) 121.363 calculate D2E/DX2 analytically ! ! A21 A(11,12,18) 113.8451 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 122.795 calculate D2E/DX2 analytically ! ! A23 A(4,14,16) 121.3437 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.4705 calculate D2E/DX2 analytically ! ! A25 A(3,17,12) 97.6497 calculate D2E/DX2 analytically ! ! A26 A(3,17,18) 123.9963 calculate D2E/DX2 analytically ! ! A27 A(3,17,19) 122.2075 calculate D2E/DX2 analytically ! ! A28 A(12,17,19) 100.1602 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.3656 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.3427 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.2971 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.099 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.2612 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0893 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7907 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.4863 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.215 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9614 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 174.9228 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -178.6516 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -5.6903 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.172 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 171.6833 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -174.0942 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -1.239 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) -113.4095 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) 165.7101 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) -6.2545 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) 59.3418 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) -21.5385 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) 166.4969 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.1779 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.9047 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) -173.1182 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) 6.9644 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,15) 27.0043 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,16) -175.357 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -160.3433 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) -2.7046 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.8476 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.4627 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.2385 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.4512 calculate D2E/DX2 analytically ! ! D35 D(13,11,12,17) 102.0694 calculate D2E/DX2 analytically ! ! D36 D(13,11,12,18) 134.3268 calculate D2E/DX2 analytically ! ! D37 D(11,12,17,3) -39.951 calculate D2E/DX2 analytically ! ! D38 D(11,12,17,19) -164.7298 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 2.728553 0.327745 0.880391 2 6 0 1.843341 1.281777 0.508363 3 6 0 0.737145 0.989622 -0.398035 4 6 0 0.577987 -0.383812 -0.868025 5 6 0 1.556472 -1.370207 -0.417581 6 6 0 2.579080 -1.031719 0.402835 7 1 0 3.562466 0.545092 1.544239 8 1 0 1.931772 2.308085 0.865831 9 1 0 1.428534 -2.392508 -0.772209 10 1 0 3.313632 -1.767163 0.731318 11 16 0 -2.042567 -0.431380 0.147648 12 8 0 -1.840478 1.002872 0.247223 13 8 0 -1.781452 -1.470280 1.088725 14 6 0 -0.527827 -0.776189 -1.583468 15 1 0 -1.104738 -0.091942 -2.194564 16 1 0 -0.677878 -1.810529 -1.866096 17 6 0 -0.202905 1.944156 -0.677022 18 1 0 -0.911181 1.876753 -1.495569 19 1 0 -0.221767 2.901428 -0.170293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353581 0.000000 3 C 2.457267 1.459652 0.000000 4 C 2.861504 2.503947 1.460322 0.000000 5 C 2.437528 2.823594 2.498093 1.460584 0.000000 6 C 1.448636 2.429962 2.849550 2.457487 1.354025 7 H 1.087817 2.138021 3.457235 3.948290 3.397222 8 H 2.134670 1.090372 2.182393 3.476392 3.913799 9 H 3.438155 3.913093 3.472294 2.183453 1.089600 10 H 2.180179 3.392271 3.938729 3.457645 2.136622 11 S 4.886385 4.262077 3.169197 2.810900 3.762175 12 O 4.661839 3.703580 2.657193 3.002607 4.196754 13 O 4.859675 4.588002 3.821636 3.252112 3.663429 14 C 4.230045 3.772720 2.474569 1.374279 2.460986 15 H 4.932099 4.228958 2.791026 2.162512 3.445819 16 H 4.870234 4.642947 3.463861 2.146827 2.698963 17 C 3.692122 2.455811 1.368453 2.462867 3.761346 18 H 4.614355 3.457908 2.169922 2.778775 4.218307 19 H 4.053661 2.710814 2.150903 3.452425 4.633589 6 7 8 9 10 6 C 0.000000 7 H 2.180868 0.000000 8 H 3.433317 2.495504 0.000000 9 H 2.134532 4.306866 5.003198 0.000000 10 H 1.090113 2.463591 4.305261 2.491033 0.000000 11 S 4.667456 5.858358 4.880146 4.091540 5.551023 12 O 4.867882 5.575268 4.039323 4.822270 5.871311 13 O 4.435879 5.729457 5.302241 3.823296 5.116226 14 C 3.696426 5.315904 4.643430 2.664203 4.593155 15 H 4.604365 6.013922 4.934221 3.705828 5.557801 16 H 4.045043 5.929575 5.588978 2.443822 4.762415 17 C 4.214424 4.590142 2.658888 4.634362 5.303145 18 H 4.923928 5.570213 3.720839 4.921799 6.007179 19 H 4.862393 4.776229 2.462386 5.577773 5.925174 11 12 13 14 15 11 S 0.000000 12 O 1.451838 0.000000 13 O 1.425875 2.613062 0.000000 14 C 2.325960 2.870460 3.032153 0.000000 15 H 2.545721 2.775294 3.624602 1.083724 0.000000 16 H 2.796353 3.705804 3.172477 1.082706 1.801011 17 C 3.115704 2.102830 4.155484 2.885740 2.694797 18 H 3.050849 2.159766 4.317242 2.681937 2.098051 19 H 3.811038 2.529636 4.809322 3.951658 3.719889 16 17 18 19 16 H 0.000000 17 C 3.967008 0.000000 18 H 3.713188 1.084536 0.000000 19 H 5.028550 1.083282 1.811520 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 -2.778562 0.149248 -0.766915 2 6 0 -1.935666 1.173750 -0.498393 3 6 0 -0.762616 0.998527 0.352391 4 6 0 -0.489704 -0.335250 0.880689 5 6 0 -1.428008 -1.401894 0.541330 6 6 0 -2.515749 -1.170780 -0.231191 7 1 0 -3.661565 0.279510 -1.388753 8 1 0 -2.109575 2.171925 -0.901274 9 1 0 -1.215156 -2.393846 0.938765 10 1 0 -3.219898 -1.965959 -0.476567 11 16 0 2.065482 -0.279670 -0.289392 12 8 0 1.767351 1.132247 -0.448898 13 8 0 1.816873 -1.381995 -1.158984 14 6 0 0.678289 -0.620755 1.546213 15 1 0 1.244964 0.129228 2.085529 16 1 0 0.909774 -1.627280 1.871135 17 6 0 0.129505 2.021788 0.524792 18 1 0 0.886761 2.041793 1.300924 19 1 0 0.058247 2.949525 -0.029938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575332 0.8107587 0.6888926 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 341.0636370732 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2.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) = -0.540825017276E-02 A.U. after 2 cycles NFock= 1 Conv=0.91D-09 -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=3.16D-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=9.93D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-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 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209067 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079264 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141950 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808418 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243026 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058288 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 0.846397 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856484 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838216 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857455 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.808463 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645446 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.621892 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.529648 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826675 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826409 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.101451 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848867 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 S 0.000000 12 O 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 0.852583 Mulliken charges: 1 1 C -0.209067 2 C -0.079264 3 C -0.141950 4 C 0.191582 5 C -0.243026 6 C -0.058288 7 H 0.153603 8 H 0.143516 9 H 0.161784 10 H 0.142545 11 S 1.191537 12 O -0.645446 13 O -0.621892 14 C -0.529648 15 H 0.173325 16 H 0.173591 17 C -0.101451 18 H 0.151133 19 H 0.147417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055464 2 C 0.064251 3 C -0.141950 4 C 0.191582 5 C -0.081242 6 C 0.084257 11 S 1.191537 12 O -0.645446 13 O -0.621892 14 C -0.182733 17 C 0.197100 APT charges: 1 1 C -0.388883 2 C 0.002320 3 C -0.389386 4 C 0.421836 5 C -0.377312 6 C 0.092224 7 H 0.194631 8 H 0.161260 9 H 0.181021 10 H 0.172863 11 S 1.084155 12 O -0.518945 13 O -0.584854 14 C -0.820328 15 H 0.186406 16 H 0.226163 17 C 0.035520 18 H 0.133639 19 H 0.187660 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194252 2 C 0.163581 3 C -0.389386 4 C 0.421836 5 C -0.196291 6 C 0.265087 11 S 1.084155 12 O -0.518945 13 O -0.584854 14 C -0.407759 17 C 0.356818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4331 Y= 1.3979 Z= 2.4957 Tot= 2.8932 N-N= 3.410636370732D+02 E-N=-6.107074694815D+02 KE=-3.438854381182D+01 Exact polarizability: 132.265 0.516 127.157 18.900 -2.747 59.999 Approx polarizability: 99.479 5.277 124.263 19.025 1.584 50.914 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 --- -333.7516 -1.2932 -0.4785 -0.0168 0.6791 0.9516 Low frequencies --- 1.7979 63.4785 84.1315 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2554575 16.0786670 44.7128598 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 -- -333.7516 63.4785 84.1315 Red. masses -- 7.0661 7.4403 5.2914 Frc consts -- 0.4637 0.0177 0.0221 IR Inten -- 32.7262 1.6164 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 2 6 -0.05 0.01 -0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 3 6 -0.03 0.07 0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 4 6 0.00 0.00 0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 5 6 -0.01 -0.02 -0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 6 6 0.01 -0.02 -0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 7 1 0.00 -0.04 -0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 8 1 -0.05 0.00 -0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 9 1 0.00 -0.02 -0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 10 1 0.00 -0.01 -0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 11 16 0.09 -0.01 -0.13 0.10 0.02 0.04 0.08 0.02 0.00 12 8 0.30 -0.10 -0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 13 8 0.03 -0.05 -0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 14 6 -0.22 0.01 0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 15 1 0.03 0.04 -0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 16 1 -0.15 0.02 0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 17 6 -0.32 0.17 0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 18 1 0.05 0.00 -0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 19 1 -0.44 0.26 0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 4 5 6 A A A Frequencies -- 115.1579 176.7870 224.0094 Red. masses -- 6.5564 8.9269 4.8679 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6448 1.3616 19.2571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.02 0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 2 6 -0.16 -0.01 0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 3 6 -0.03 0.01 -0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 4 6 0.03 0.02 -0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 5 6 0.10 -0.03 -0.15 0.06 0.08 0.07 -0.03 -0.06 -0.03 6 6 -0.02 -0.04 0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 7 1 -0.32 -0.01 0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 8 1 -0.25 0.00 0.11 -0.24 0.07 0.18 0.00 0.03 0.16 9 1 0.25 -0.06 -0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 10 1 0.01 -0.08 0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 11 16 0.08 -0.07 0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 12 8 0.28 -0.01 0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 13 8 -0.21 0.10 -0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 14 6 0.02 0.08 -0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 15 1 -0.08 0.12 -0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 16 1 0.02 0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 17 6 -0.04 0.03 -0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 18 1 -0.02 0.08 -0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 19 1 -0.06 0.00 -0.23 -0.01 0.03 -0.21 0.27 -0.22 -0.34 7 8 9 A A A Frequencies -- 242.7015 295.2097 304.7328 Red. masses -- 3.9087 14.1824 9.0959 Frc consts -- 0.1357 0.7282 0.4977 IR Inten -- 0.1971 60.2513 71.0106 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 -0.07 0.04 0.02 2 6 -0.14 0.04 0.16 0.05 0.01 -0.05 -0.01 0.01 -0.07 3 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 -0.06 -0.02 -0.03 4 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 -0.04 0.02 0.04 5 6 -0.15 0.05 0.16 0.02 0.00 -0.04 0.01 0.01 -0.05 6 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 -0.01 0.03 -0.02 7 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 -0.12 0.04 0.09 8 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 0.04 0.00 -0.11 9 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 0.06 -0.02 -0.14 10 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 0.03 0.01 -0.07 11 16 0.12 0.01 -0.01 0.21 -0.09 0.32 0.31 -0.01 -0.18 12 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 13 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 14 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 -0.08 0.18 0.16 15 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 16 1 0.05 -0.07 -0.24 0.01 0.00 0.07 -0.02 0.27 0.36 17 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 0.04 -0.09 0.04 18 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 19 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 10 11 12 A A A Frequencies -- 348.7908 420.3240 434.7341 Red. masses -- 2.7519 2.6375 2.5783 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2853 2.7108 9.3353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 -0.08 0.08 0.10 2 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 0.06 -0.01 -0.05 3 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 0.09 -0.11 -0.12 4 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 0.03 -0.07 0.03 5 6 -0.03 -0.03 0.01 0.03 0.06 0.06 -0.10 0.02 0.13 6 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 0.09 0.01 -0.15 7 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 -0.29 0.19 0.41 8 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 0.07 0.03 0.02 9 1 -0.03 -0.01 0.04 0.12 0.10 0.12 -0.26 0.04 0.27 10 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 0.26 -0.05 -0.46 11 16 -0.03 -0.01 0.02 0.02 0.00 0.01 -0.01 0.00 0.01 12 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 13 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 14 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 0.08 0.02 -0.02 15 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 0.09 0.11 -0.14 16 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 0.11 0.07 0.12 17 6 0.10 -0.17 0.16 0.11 0.02 0.09 -0.10 0.02 0.02 18 1 0.04 -0.44 0.24 0.01 -0.21 0.20 -0.11 0.07 0.03 19 1 0.29 -0.05 0.34 0.32 0.10 0.21 -0.21 0.04 0.08 13 14 15 A A A Frequencies -- 448.0541 490.1075 558.0302 Red. masses -- 2.8208 4.8935 6.7868 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1199 0.6705 1.6891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 0.22 0.12 0.12 2 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 -0.02 0.34 -0.11 3 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 -0.15 -0.04 -0.07 4 6 -0.12 0.03 0.21 0.16 0.04 0.11 -0.14 -0.07 -0.05 5 6 0.02 -0.01 -0.06 0.13 0.16 0.02 0.11 -0.30 0.15 6 6 0.00 0.01 -0.03 0.11 0.18 0.05 0.24 0.08 0.14 7 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 0.17 -0.14 0.13 8 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 -0.01 0.31 -0.13 9 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 0.13 -0.30 0.09 10 1 0.13 -0.04 -0.23 0.16 0.07 0.18 0.10 0.23 0.00 11 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 12 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 0.01 13 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 14 6 0.06 0.03 -0.07 0.13 -0.12 0.13 -0.14 -0.03 -0.10 15 1 0.04 0.01 -0.02 0.27 -0.30 0.23 -0.14 -0.03 -0.10 16 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 -0.11 -0.03 -0.13 17 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 -0.12 -0.10 -0.07 18 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 -0.13 -0.12 -0.07 19 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 -0.07 -0.11 -0.10 16 17 18 A A A Frequencies -- 702.9439 711.0984 747.7979 Red. masses -- 1.1934 2.2579 1.1285 Frc consts -- 0.3474 0.6727 0.3718 IR Inten -- 23.6346 0.2167 5.8689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 0.01 0.00 -0.01 2 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 0.01 -0.01 -0.01 3 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 0.03 -0.02 -0.04 4 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 -0.03 0.01 0.05 5 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 -0.01 6 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 -0.01 7 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 -0.06 0.03 0.10 8 1 0.17 -0.08 -0.27 -0.13 0.06 0.21 -0.06 0.03 0.11 9 1 0.01 0.00 0.00 0.32 -0.15 -0.53 -0.05 0.02 0.07 10 1 0.10 -0.04 -0.13 0.04 -0.02 -0.08 -0.06 0.03 0.09 11 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 12 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.01 13 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 14 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 -0.01 0.05 0.03 15 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 -0.35 -0.04 0.49 16 1 -0.06 0.02 0.11 -0.10 0.02 0.10 0.35 -0.08 -0.59 17 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 18 1 0.46 -0.23 -0.45 0.09 -0.11 -0.08 0.12 -0.07 -0.12 19 1 -0.36 0.21 0.41 -0.17 0.17 0.29 -0.15 0.09 0.18 19 20 21 A A A Frequencies -- 812.5976 821.9278 853.9953 Red. masses -- 1.2638 5.8127 2.9230 Frc consts -- 0.4917 2.3136 1.2560 IR Inten -- 41.4935 3.1837 32.7030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 0.28 -0.04 0.20 -0.06 0.01 -0.03 2 6 -0.04 0.02 0.05 0.02 0.23 -0.06 -0.10 0.08 -0.08 3 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 0.01 0.14 -0.01 4 6 0.03 -0.01 -0.05 0.10 0.05 0.06 0.06 -0.10 0.07 5 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 -0.05 -0.16 0.00 6 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 -0.03 -0.03 -0.01 7 1 0.33 -0.13 -0.48 0.26 0.07 0.19 -0.06 -0.13 -0.06 8 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 -0.15 0.03 -0.18 9 1 0.13 -0.05 -0.20 0.01 0.23 0.01 -0.17 -0.18 0.00 10 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 -0.10 0.05 -0.08 11 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.03 -0.01 12 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.13 0.02 13 8 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 0.08 0.05 14 6 0.00 0.00 0.03 0.14 0.00 0.09 0.10 -0.07 0.07 15 1 -0.20 0.00 0.24 0.30 -0.15 0.12 0.11 0.12 -0.17 16 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 0.55 0.02 -0.03 17 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 0.07 0.13 -0.01 18 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 0.12 -0.15 -0.03 19 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 0.52 0.14 -0.02 22 23 24 A A A Frequencies -- 894.0665 898.2540 948.7395 Red. masses -- 2.8797 1.9734 1.5131 Frc consts -- 1.3562 0.9381 0.8024 IR Inten -- 59.5354 43.8050 4.0262 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 0.05 -0.02 0.00 2 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 0.03 -0.04 0.08 3 6 -0.04 0.06 0.05 0.03 0.00 -0.05 -0.02 0.01 0.00 4 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 -0.02 -0.02 0.00 5 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 0.01 0.08 0.02 6 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 0.04 0.02 -0.02 7 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 -0.04 0.12 0.15 8 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 0.16 -0.09 -0.12 9 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 0.10 0.04 -0.11 10 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 -0.03 0.02 0.17 11 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 12 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 0.01 0.00 13 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 14 6 0.07 -0.05 0.05 0.04 0.00 0.01 -0.04 -0.09 -0.02 15 1 -0.20 0.02 0.25 0.10 -0.07 0.04 -0.34 0.27 -0.13 16 1 0.03 0.02 0.30 -0.09 -0.01 0.10 0.28 0.07 0.16 17 6 0.05 0.06 0.00 0.01 0.05 -0.01 -0.07 0.04 -0.09 18 1 0.01 0.10 0.04 -0.10 0.00 0.11 -0.22 -0.48 0.12 19 1 -0.08 0.15 0.16 -0.01 0.14 0.15 0.32 0.21 0.22 25 26 27 A A A Frequencies -- 958.9964 962.0426 985.2727 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9143 2.9357 2.9924 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.06 -0.03 0.02 0.05 0.07 -0.03 -0.11 2 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 -0.05 0.02 0.06 3 6 -0.02 0.00 0.00 -0.04 0.02 0.03 0.01 -0.01 -0.02 4 6 0.03 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.02 5 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 0.06 -0.01 -0.09 6 6 0.00 0.01 -0.02 -0.04 0.04 0.05 -0.08 0.03 0.13 7 1 -0.14 0.19 0.22 0.19 0.03 -0.25 -0.27 0.09 0.41 8 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 0.16 -0.07 -0.25 9 1 0.06 -0.16 -0.22 -0.22 0.03 0.27 -0.21 0.10 0.34 10 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 0.36 -0.16 -0.51 11 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 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 0.12 0.02 0.00 0.02 0.01 -0.01 -0.01 0.00 15 1 0.37 -0.34 0.22 0.13 -0.08 0.00 0.01 0.04 -0.08 16 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 0.07 0.01 -0.02 17 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 0.01 0.00 0.01 18 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 0.05 0.01 19 1 0.19 0.11 0.11 0.22 0.16 0.17 -0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1037.4562 1054.7992 1106.1992 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2737 6.1870 5.2010 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 0.11 -0.09 2 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 0.06 -0.01 3 6 0.00 0.00 0.00 0.02 -0.01 -0.04 0.02 -0.02 0.02 4 6 0.03 -0.01 -0.04 0.00 0.00 0.01 0.01 0.04 0.00 5 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.03 -0.05 0.03 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.16 0.02 7 1 0.01 0.01 -0.01 0.01 0.04 0.01 -0.03 0.32 -0.11 8 1 0.02 -0.01 0.00 0.04 -0.02 -0.02 0.46 0.25 0.25 9 1 0.07 0.00 -0.07 0.00 0.00 -0.01 0.50 0.15 0.30 10 1 0.00 -0.01 0.04 0.00 0.00 0.00 0.07 -0.27 0.12 11 16 0.00 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 12 8 -0.02 0.07 0.00 -0.02 0.04 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 -0.09 0.01 0.08 0.01 0.01 -0.02 0.00 -0.02 0.00 15 1 0.46 0.05 -0.56 -0.05 -0.01 0.08 -0.05 0.03 0.00 16 1 0.39 -0.06 -0.52 -0.08 0.00 0.05 0.05 0.02 0.04 17 6 0.00 -0.02 0.00 -0.09 0.03 0.08 -0.01 0.01 -0.01 18 1 0.02 -0.01 -0.03 0.50 -0.29 -0.47 -0.02 -0.05 0.00 19 1 0.01 -0.03 -0.03 0.43 -0.23 -0.41 0.05 0.02 0.02 31 32 33 A A A Frequencies -- 1167.2176 1185.7375 1194.5104 Red. masses -- 1.3588 13.4956 1.0618 Frc consts -- 1.0907 11.1794 0.8926 IR Inten -- 6.2867 185.3969 2.8596 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 3 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 4 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 5 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 8 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 9 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 10 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 11 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 12 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 13 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 14 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 15 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 16 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 17 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 18 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 19 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7803 1307.3492 1322.7568 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4720 20.4107 25.6530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.05 -0.02 2 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 0.03 0.01 0.02 3 6 0.06 -0.05 0.06 0.03 -0.04 0.03 0.04 0.03 0.02 4 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 0.03 0.06 0.01 5 6 -0.01 0.03 -0.01 0.03 0.03 0.01 -0.01 -0.04 0.00 6 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 -0.01 -0.02 0.00 7 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 -0.07 -0.20 0.01 8 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 -0.20 -0.07 -0.11 9 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 -0.08 -0.06 -0.04 10 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 0.05 -0.10 0.06 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 -0.01 0.02 0.00 0.01 0.02 -0.01 0.01 15 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 -0.13 0.20 -0.10 16 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 -0.14 -0.08 -0.10 17 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 0.02 0.02 0.00 18 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 -0.12 -0.58 0.16 19 1 0.10 0.05 0.03 0.18 0.08 0.12 -0.47 -0.22 -0.32 37 38 39 A A A Frequencies -- 1359.2644 1382.5842 1446.7381 Red. masses -- 1.8926 1.9372 6.5339 Frc consts -- 2.0602 2.1818 8.0576 IR Inten -- 5.7106 10.9866 22.7705 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.00 -0.04 0.13 -0.06 0.06 -0.16 0.08 2 6 0.09 -0.04 0.07 0.05 0.03 0.03 -0.20 0.03 -0.15 3 6 -0.08 0.04 -0.07 0.06 -0.06 0.05 0.23 -0.24 0.22 4 6 0.04 0.09 0.01 0.04 0.09 -0.01 0.11 0.36 -0.02 5 6 -0.08 -0.10 -0.02 0.05 0.02 0.03 -0.17 -0.18 -0.06 6 6 -0.04 0.06 -0.04 0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 -0.08 -0.42 0.06 -0.09 -0.17 -0.01 0.15 0.39 -0.01 8 1 -0.13 -0.11 -0.05 -0.46 -0.17 -0.25 0.01 0.05 0.00 9 1 0.20 0.04 0.12 -0.42 -0.20 -0.22 0.05 -0.02 0.04 10 1 0.25 -0.31 0.25 -0.13 0.06 -0.10 0.26 -0.20 0.23 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.01 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 0.06 -0.03 0.04 -0.07 0.00 -0.05 -0.05 -0.03 -0.03 15 1 -0.15 0.24 -0.11 0.04 -0.16 0.09 -0.06 0.04 -0.02 16 1 -0.14 -0.11 -0.10 0.23 0.15 0.15 0.23 0.12 0.10 17 6 -0.04 -0.07 0.00 -0.06 -0.06 -0.02 -0.05 0.00 -0.03 18 1 0.06 0.42 -0.13 0.00 0.18 -0.07 -0.02 -0.11 0.01 19 1 0.24 0.08 0.20 0.26 0.08 0.18 0.22 0.05 0.11 40 41 42 A A A Frequencies -- 1575.2119 1650.1071 1661.8280 Red. masses -- 8.4135 9.6650 9.8386 Frc consts -- 12.2999 15.5051 16.0086 IR Inten -- 116.2064 76.2071 9.7618 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.02 0.04 0.02 0.02 0.21 0.40 0.03 2 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 -0.24 -0.29 -0.08 3 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 -0.15 -0.17 -0.03 4 6 0.34 -0.20 0.24 0.43 -0.04 0.24 -0.08 0.02 -0.04 5 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 -0.31 0.07 -0.22 6 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 0.31 -0.18 0.25 7 1 0.07 0.08 0.01 0.00 -0.11 0.04 0.17 0.10 0.09 8 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 -0.03 -0.19 0.05 9 1 0.21 0.13 0.09 0.11 -0.01 0.06 -0.05 0.15 -0.07 10 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 0.18 0.03 0.11 11 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 12 8 -0.04 0.06 0.01 0.01 -0.01 0.00 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 -0.21 0.10 -0.20 -0.32 0.07 -0.20 0.08 -0.01 0.05 15 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 0.05 0.04 0.02 16 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 -0.04 0.00 17 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 0.14 0.16 0.04 18 1 -0.21 0.06 0.01 0.18 -0.04 0.10 0.11 -0.02 0.07 19 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 -0.01 0.08 -0.06 43 44 45 A A A Frequencies -- 1735.5446 2708.0679 2717.0897 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0522 4.7361 4.7625 IR Inten -- 37.1849 39.7869 50.7784 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 -0.22 0.12 0.01 0.00 0.01 0.00 0.00 0.00 8 1 0.10 -0.13 0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 9 1 -0.04 -0.18 0.03 0.00 0.01 0.00 0.01 -0.06 0.02 10 1 0.02 -0.26 0.08 0.00 0.00 0.00 0.01 0.02 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 15 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.44 0.52 0.42 16 1 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 17 6 -0.01 -0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 18 1 -0.01 -0.01 0.02 0.56 0.06 0.56 0.01 0.00 0.01 19 1 0.01 -0.02 0.01 0.01 -0.53 0.29 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2754 2747.3629 2756.1469 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8554 53.2076 80.6019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 2 6 0.00 -0.04 0.01 0.01 -0.05 0.02 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 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 6 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 7 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 8 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 9 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 10 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 -0.01 0.00 -0.01 15 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 16 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 19 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 49 50 51 A A A Frequencies -- 2761.7769 2765.5201 2775.9011 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8366 4.7822 IR Inten -- 212.2556 203.1434 125.4127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 2 6 0.00 0.01 0.00 -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 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 6 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 7 1 0.23 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 8 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 9 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 10 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 -0.01 0.01 -0.01 0.04 -0.02 0.04 15 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 16 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 17 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 18 1 0.38 0.01 0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 19 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 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 -- 1088.811482225.990682619.77152 X 0.99948 0.01443 0.02897 Y -0.01347 0.99935 -0.03330 Z -0.02943 0.03289 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): 1.65753 0.81076 0.68889 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.4 (Joules/Mol) 82.82968 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.33 121.05 165.69 254.36 322.30 (Kelvin) 349.19 424.74 438.44 501.83 604.75 625.48 644.65 705.15 802.88 1011.38 1023.11 1075.91 1169.15 1182.57 1228.71 1286.36 1292.39 1365.02 1379.78 1384.16 1417.59 1492.67 1517.62 1591.57 1679.36 1706.01 1718.63 1831.24 1880.98 1903.15 1955.68 1989.23 2081.53 2266.38 2374.13 2391.00 2497.06 3896.30 3909.28 3948.40 3952.84 3965.48 3973.58 3978.96 3993.90 Zero-point correction= 0.131998 (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= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 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 0.720874D-44 -44.142141 -101.641036 Total V=0 0.373565D+17 16.572367 38.159284 Vib (Bot) 0.933531D-58 -58.029871 -133.618716 Vib (Bot) 1 0.325176D+01 0.512119 1.179197 Vib (Bot) 2 0.244627D+01 0.388505 0.894565 Vib (Bot) 3 0.177654D+01 0.249574 0.574666 Vib (Bot) 4 0.113737D+01 0.055900 0.128715 Vib (Bot) 5 0.881520D+00 -0.054768 -0.126108 Vib (Bot) 6 0.806910D+00 -0.093175 -0.214543 Vib (Bot) 7 0.645935D+00 -0.189811 -0.437056 Vib (Bot) 8 0.622405D+00 -0.205927 -0.474165 Vib (Bot) 9 0.529384D+00 -0.276229 -0.636041 Vib (Bot) 10 0.417644D+00 -0.379193 -0.873125 Vib (Bot) 11 0.399309D+00 -0.398691 -0.918019 Vib (Bot) 12 0.383342D+00 -0.416414 -0.958828 Vib (Bot) 13 0.338274D+00 -0.470732 -1.083900 Vib (Bot) 14 0.279054D+00 -0.554312 -1.276351 Vib (V=0) 0.483767D+03 2.684636 6.181604 Vib (V=0) 1 0.378998D+01 0.578637 1.332360 Vib (V=0) 2 0.299685D+01 0.476665 1.097561 Vib (V=0) 3 0.234556D+01 0.370246 0.852523 Vib (V=0) 4 0.174242D+01 0.241152 0.555274 Vib (V=0) 5 0.151345D+01 0.179968 0.414391 Vib (V=0) 6 0.144927D+01 0.161148 0.371057 Vib (V=0) 7 0.131684D+01 0.119534 0.275237 Vib (V=0) 8 0.129837D+01 0.113397 0.261106 Vib (V=0) 9 0.122818D+01 0.089262 0.205534 Vib (V=0) 10 0.115148D+01 0.061257 0.141048 Vib (V=0) 11 0.113988D+01 0.056860 0.130924 Vib (V=0) 12 0.113004D+01 0.053094 0.122253 Vib (V=0) 13 0.110368D+01 0.042843 0.098650 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902020D+06 5.955216 13.712392 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000677 -0.000002229 0.000000373 2 6 -0.000001794 0.000000646 -0.000001089 3 6 0.000007197 0.000000347 -0.000000816 4 6 0.000005014 0.000001532 0.000008106 5 6 -0.000002492 -0.000000744 -0.000000263 6 6 0.000001571 0.000001847 0.000001099 7 1 -0.000000277 -0.000000094 0.000000364 8 1 0.000001154 0.000000407 -0.000001456 9 1 0.000001179 0.000000446 -0.000001628 10 1 -0.000000371 -0.000000214 0.000000588 11 16 0.000007241 -0.000005147 -0.000007381 12 8 0.000002230 0.000004020 -0.000002081 13 8 -0.000001143 -0.000001893 0.000000664 14 6 -0.000008389 0.000000148 -0.000004590 15 1 -0.000002096 -0.000000530 0.000002623 16 1 -0.000002946 0.000000924 0.000004136 17 6 -0.000007855 -0.000000732 0.000006149 18 1 0.000000881 0.000001968 -0.000004879 19 1 0.000000219 -0.000000704 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008389 RMS 0.000003249 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 0.000024456 RMS 0.000006003 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 --- -0.03917 0.00558 0.00703 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 --- 0.03446 0.06440 0.07426 0.08135 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14970 0.16478 Eigenvalues --- 0.19685 0.24027 0.26149 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28418 Eigenvalues --- 0.31182 0.40347 0.41841 0.44150 0.46895 Eigenvalues --- 0.49349 0.60785 0.64172 0.67699 0.70872 Eigenvalues --- 0.89963 Eigenvectors required to have negative eigenvalues: R15 D27 D21 D18 D29 1 -0.70891 0.30532 -0.29619 -0.25693 0.23904 R16 R13 A19 R9 D30 1 -0.17498 0.14847 -0.13243 0.12592 -0.11689 Angle between quadratic step and forces= 85.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55790 0.00000 0.00000 0.00000 0.00000 2.55789 R2 2.73752 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75961 -0.00001 0.00000 0.00002 0.00002 2.75963 R7 2.58600 0.00000 0.00000 -0.00002 -0.00002 2.58598 R8 2.76010 0.00000 0.00000 0.00000 0.00000 2.76011 R9 2.59701 0.00001 0.00000 0.00000 0.00000 2.59701 R10 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.74358 0.00001 0.00000 -0.00003 -0.00003 2.74355 R14 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R15 3.97377 -0.00001 0.00000 0.00036 0.00036 3.97413 R16 4.08137 0.00000 0.00000 0.00016 0.00016 4.08153 R17 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R18 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R19 2.04948 0.00000 0.00000 0.00001 0.00001 2.04948 R20 2.04711 0.00000 0.00000 0.00000 0.00000 2.04710 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.12376 0.00000 0.00000 0.00000 0.00000 2.12377 A5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06087 A8 2.10317 0.00001 0.00000 0.00000 0.00000 2.10318 A9 2.11244 -0.00002 0.00000 0.00000 0.00000 2.11244 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12207 -0.00001 0.00000 0.00001 0.00001 2.12208 A12 2.10225 0.00001 0.00000 -0.00001 -0.00001 2.10224 A13 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.27710 0.00000 0.00000 0.00005 0.00005 2.27715 A20 2.11818 -0.00002 0.00000 -0.00001 -0.00001 2.11817 A21 1.98697 -0.00001 0.00000 0.00001 0.00001 1.98698 A22 2.14318 0.00000 0.00000 0.00001 0.00001 2.14319 A23 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A24 1.96298 0.00000 0.00000 0.00002 0.00002 1.96300 A25 1.70431 -0.00002 0.00000 -0.00003 -0.00003 1.70428 A26 2.16414 0.00000 0.00000 0.00001 0.00001 2.16416 A27 2.13292 0.00000 0.00000 0.00000 0.00000 2.13293 A28 1.74813 0.00002 0.00000 0.00006 0.00006 1.74819 A29 1.97860 0.00000 0.00000 -0.00001 -0.00001 1.97860 D1 -0.02343 0.00000 0.00000 0.00008 0.00008 -0.02336 D2 3.12933 0.00000 0.00000 0.00009 0.00009 3.12942 D3 3.12587 0.00000 0.00000 0.00005 0.00005 3.12592 D4 -0.00456 0.00000 0.00000 0.00006 0.00006 -0.00449 D5 -0.00156 0.00000 0.00000 0.00001 0.00001 -0.00155 D6 -3.13794 0.00000 0.00000 -0.00001 -0.00001 -3.13795 D7 3.13263 0.00000 0.00000 0.00004 0.00004 3.13267 D8 -0.00375 0.00000 0.00000 0.00002 0.00002 -0.00373 D9 0.03423 0.00000 0.00000 -0.00010 -0.00010 0.03413 D10 3.05298 0.00000 0.00000 -0.00014 -0.00014 3.05284 D11 -3.11806 0.00000 0.00000 -0.00012 -0.00012 -3.11818 D12 -0.09931 0.00000 0.00000 -0.00015 -0.00015 -0.09946 D13 -0.02045 0.00000 0.00000 0.00004 0.00004 -0.02041 D14 2.99644 -0.00001 0.00000 0.00005 0.00005 2.99649 D15 -3.03852 0.00000 0.00000 0.00007 0.00007 -3.03844 D16 -0.02162 0.00000 0.00000 0.00009 0.00009 -0.02154 D17 -1.97937 -0.00001 0.00000 -0.00006 -0.00006 -1.97943 D18 2.89219 0.00000 0.00000 0.00005 0.00005 2.89224 D19 -0.10916 -0.00001 0.00000 0.00000 0.00000 -0.10917 D20 1.03571 -0.00002 0.00000 -0.00010 -0.00010 1.03562 D21 -0.37592 -0.00001 0.00000 0.00002 0.00002 -0.37590 D22 2.90592 -0.00001 0.00000 -0.00004 -0.00004 2.90588 D23 -0.00310 0.00000 0.00000 0.00005 0.00005 -0.00306 D24 3.13993 0.00000 0.00000 0.00007 0.00007 3.14000 D25 -3.02148 0.00001 0.00000 0.00003 0.00003 -3.02145 D26 0.12155 0.00001 0.00000 0.00006 0.00006 0.12161 D27 0.47131 0.00000 0.00000 -0.00012 -0.00012 0.47120 D28 -3.06056 0.00001 0.00000 0.00003 0.00003 -3.06052 D29 -2.79852 0.00000 0.00000 -0.00011 -0.00011 -2.79862 D30 -0.04720 0.00000 0.00000 0.00005 0.00005 -0.04716 D31 0.01479 0.00000 0.00000 -0.00007 -0.00007 0.01472 D32 -3.13221 0.00000 0.00000 -0.00005 -0.00005 -3.13227 D33 -3.12830 0.00000 0.00000 -0.00010 -0.00010 -3.12840 D34 0.00787 0.00000 0.00000 -0.00008 -0.00008 0.00780 D35 1.78145 0.00000 0.00000 0.00010 0.00010 1.78155 D36 2.34445 0.00000 0.00000 0.00007 0.00007 2.34451 D37 -0.69728 0.00000 0.00000 0.00000 0.00000 -0.69728 D38 -2.87508 0.00000 0.00000 -0.00001 -0.00001 -2.87509 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000417 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.312255D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3685 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4518 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4259 -DE/DX = 0.0 ! ! R15 R(12,17) 2.1028 -DE/DX = 0.0 ! ! R16 R(12,18) 2.1598 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0837 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0827 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0845 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2219 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8865 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.8901 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6827 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.35 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.9644 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0794 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.503 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.0338 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5738 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.5856 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.4501 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6002 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0389 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3609 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.815 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6622 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.5221 -DE/DX = 0.0 ! ! A19 A(12,11,13) 130.468 -DE/DX = 0.0 ! ! A20 A(11,12,17) 121.363 -DE/DX = 0.0 ! ! A21 A(11,12,18) 113.8451 -DE/DX = 0.0 ! ! A22 A(4,14,15) 122.795 -DE/DX = 0.0 ! ! A23 A(4,14,16) 121.3437 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.4705 -DE/DX = 0.0 ! ! A25 A(3,17,12) 97.6497 -DE/DX = 0.0 ! ! A26 A(3,17,18) 123.9963 -DE/DX = 0.0 ! ! A27 A(3,17,19) 122.2075 -DE/DX = 0.0 ! ! A28 A(12,17,19) 100.1602 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.3656 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.3427 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.2971 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.099 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.2612 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0893 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7907 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.4863 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.215 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9614 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 174.9228 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.6516 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -5.6903 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.172 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 171.6833 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -174.0942 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -1.239 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) -113.4095 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) 165.7101 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) -6.2545 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) 59.3418 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) -21.5385 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) 166.4969 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1779 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.9047 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) -173.1182 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) 6.9644 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) 27.0043 -DE/DX = 0.0 ! ! D28 D(3,4,14,16) -175.357 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -160.3433 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) -2.7046 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8476 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.4627 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.2385 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.4512 -DE/DX = 0.0 ! ! D35 D(13,11,12,17) 102.0694 -DE/DX = 0.0 ! ! D36 D(13,11,12,18) 134.3268 -DE/DX = 0.0 ! ! D37 D(11,12,17,3) -39.951 -DE/DX = 0.0 ! ! D38 D(11,12,17,19) -164.7298 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-106|Freq|RPM6|ZDO|C8H8O2S1|WQT14|15-Feb-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,2.7285526387,0.3277454232,0.8803905726|C,1.84 33405462,1.2817770403,0.5083632549|C,0.7371446957,0.9896215478,-0.3980 354474|C,0.5779871373,-0.3838122033,-0.8680249192|C,1.5564723207,-1.37 02066965,-0.4175810971|C,2.5790801161,-1.0317192645,0.4028348211|H,3.5 624657873,0.5450924583,1.5442394752|H,1.9317721793,2.3080845768,0.8658 309362|H,1.4285341716,-2.3925078159,-0.7722085637|H,3.3136324182,-1.76 71626651,0.7313181571|S,-2.0425665184,-0.4313803955,0.1476484338|O,-1. 8404782693,1.0028720384,0.247223378|O,-1.7814520972,-1.4702801455,1.08 87247941|C,-0.5278274697,-0.7761890008,-1.5834677547|H,-1.1047381442,- 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074,0.00000026,-0.00000157,-0.00000185,-0.00000110,0.00000028,0.000000 09,-0.00000036,-0.00000115,-0.00000041,0.00000146,-0.00000118,-0.00000 045,0.00000163,0.00000037,0.00000021,-0.00000059,-0.00000724,0.0000051 5,0.00000738,-0.00000223,-0.00000402,0.00000208,0.00000114,0.00000189, -0.00000066,0.00000839,-0.00000015,0.00000459,0.00000210,0.00000053,-0 .00000262,0.00000295,-0.00000092,-0.00000414,0.00000785,0.00000073,-0. 00000615,-0.00000088,-0.00000197,0.00000488,-0.00000022,0.00000070,-0. 00000008|||@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 18:44:29 2017.