Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12776. 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 12-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_ENDO_PM6 .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.09838 1.71432 0.87367 C -0.86473 0.79339 0.52636 C -0.60182 -0.63391 0.63748 C 0.6019 -1.11134 1.09313 H -2.262 2.29452 -0.21521 H 0.8886 1.51515 1.58963 C -2.09414 1.2207 -0.12561 C -1.60621 -1.54836 0.10079 H 0.83949 -2.16607 1.08153 C -2.74811 -1.0928 -0.46909 C -3.00101 0.32628 -0.58947 H -1.40627 -2.61464 0.19604 H -3.50532 -1.77679 -0.85255 H -3.92929 0.64174 -1.05981 O 1.44666 1.19521 -0.50933 S 1.98802 -0.1551 -0.61691 H 0.01339 2.76081 0.60204 H 1.2341 -0.56535 1.78266 O 3.25502 -0.6474 -0.18284 Add virtual bond connecting atoms O15 and C1 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3771 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0848 calculate D2E/DX2 analytically ! ! R3 R(1,15) 2.0 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0845 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4556 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4557 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3728 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4605 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0812 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0832 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3556 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3551 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.089 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4465 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0901 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0874 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4588 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.4269 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.5842 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 97.0947 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 121.8259 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 85.2767 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 113.5511 calculate D2E/DX2 analytically ! ! A6 A(15,1,17) 97.4748 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.6767 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.4852 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.3316 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.6516 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.4965 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 120.4798 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 121.8965 calculate D2E/DX2 analytically ! ! A14 A(3,4,18) 123.2153 calculate D2E/DX2 analytically ! ! A15 A(9,4,18) 111.7335 calculate D2E/DX2 analytically ! ! A16 A(2,7,5) 117.1178 calculate D2E/DX2 analytically ! ! A17 A(2,7,11) 121.6394 calculate D2E/DX2 analytically ! ! A18 A(5,7,11) 121.2388 calculate D2E/DX2 analytically ! ! A19 A(3,8,10) 121.5715 calculate D2E/DX2 analytically ! ! A20 A(3,8,12) 117.0418 calculate D2E/DX2 analytically ! ! A21 A(10,8,12) 121.3762 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 120.8078 calculate D2E/DX2 analytically ! ! A23 A(8,10,13) 121.4904 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 117.7017 calculate D2E/DX2 analytically ! ! A25 A(7,11,10) 120.1243 calculate D2E/DX2 analytically ! ! A26 A(7,11,14) 121.8505 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 118.0252 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 122.7813 calculate D2E/DX2 analytically ! ! A29 A(15,16,19) 128.7892 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -25.9555 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 162.3437 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 63.0726 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -108.6283 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 166.4602 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,7) -5.2406 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -57.7696 calculate D2E/DX2 analytically ! ! D8 D(6,1,15,16) 65.532 calculate D2E/DX2 analytically ! ! D9 D(17,1,15,16) 178.7059 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 0.2654 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -172.7615 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) 172.1414 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) -0.8855 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,5) -6.9587 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,11) 173.7598 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,5) -178.8509 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,11) 1.8676 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) -173.5608 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,18) 28.1881 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,9) -0.7391 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,18) -158.9902 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,10) -0.6143 calculate D2E/DX2 analytically ! ! D23 D(2,3,8,12) -179.4536 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,10) -173.727 calculate D2E/DX2 analytically ! ! D25 D(4,3,8,12) 7.4337 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,10) -1.3187 calculate D2E/DX2 analytically ! ! D27 D(2,7,11,14) 178.8007 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,10) 179.4293 calculate D2E/DX2 analytically ! ! D29 D(5,7,11,14) -0.4513 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,11) 1.2197 calculate D2E/DX2 analytically ! ! D31 D(3,8,10,13) -178.8469 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,11) -179.9912 calculate D2E/DX2 analytically ! ! D33 D(12,8,10,13) -0.0578 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,7) -0.2498 calculate D2E/DX2 analytically ! ! D35 D(8,10,11,14) 179.6353 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,7) 179.8144 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,14) -0.3005 calculate D2E/DX2 analytically ! ! D38 D(1,15,16,19) -102.2097 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098378 1.714317 0.873668 2 6 0 -0.864734 0.793389 0.526361 3 6 0 -0.601820 -0.633912 0.637475 4 6 0 0.601897 -1.111339 1.093134 5 1 0 -2.261996 2.294521 -0.215213 6 1 0 0.888596 1.515151 1.589629 7 6 0 -2.094141 1.220695 -0.125614 8 6 0 -1.606207 -1.548357 0.100787 9 1 0 0.839491 -2.166065 1.081532 10 6 0 -2.748108 -1.092796 -0.469087 11 6 0 -3.001007 0.326283 -0.589466 12 1 0 -1.406271 -2.614641 0.196042 13 1 0 -3.505319 -1.776785 -0.852550 14 1 0 -3.929293 0.641735 -1.059810 15 8 0 1.446655 1.195214 -0.509330 16 16 0 1.988024 -0.155096 -0.616910 17 1 0 0.013386 2.760814 0.602038 18 1 0 1.234103 -0.565353 1.782661 19 8 0 3.255016 -0.647402 -0.182836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377068 0.000000 3 C 2.461756 1.455561 0.000000 4 C 2.878546 2.469864 1.372770 0.000000 5 H 2.663393 2.180750 3.472604 4.638269 0.000000 6 H 1.084763 2.173855 2.783237 2.688337 3.713637 7 C 2.459546 1.455714 2.499779 3.767274 1.090553 8 C 3.761382 2.492924 1.460492 2.459972 3.911218 9 H 3.955985 3.459908 2.149897 1.081218 5.585481 10 C 4.217269 2.845296 2.457968 3.696405 3.431424 11 C 3.697781 2.454979 2.860674 4.228335 2.135454 12 H 4.632820 3.466560 2.182955 2.664100 5.000127 13 H 5.306058 3.934448 3.457837 4.593226 4.304368 14 H 4.594660 3.454050 3.947167 5.314143 2.494980 15 O 2.000001 2.564496 2.976090 2.932864 3.879313 16 S 3.047505 3.216352 2.917197 2.400000 4.921855 17 H 1.084510 2.155825 3.450203 3.947289 2.462253 18 H 2.704262 2.798140 2.164894 1.083159 4.938936 19 O 4.081456 4.421672 3.943130 2.980332 6.252470 6 7 8 9 10 6 H 0.000000 7 C 3.453329 0.000000 8 C 4.222058 2.820813 0.000000 9 H 3.716440 4.640425 2.706448 0.000000 10 C 4.925984 2.428557 1.355076 4.053047 0.000000 11 C 4.614203 1.355558 2.436430 4.873752 1.446456 12 H 4.925818 3.909786 1.089041 2.455353 2.135166 13 H 6.008957 3.391865 2.137208 4.771749 1.090070 14 H 5.567265 2.139089 3.397089 5.933834 2.180080 15 O 2.195317 3.561618 4.149625 3.767982 4.778352 16 S 2.977798 4.335694 3.921066 2.871903 4.830329 17 H 1.814664 2.709818 4.630690 5.018615 4.860398 18 H 2.117813 4.231866 3.444177 1.791530 4.605059 19 O 3.663088 5.666263 4.952136 3.120853 6.026426 11 12 13 14 15 11 C 0.000000 12 H 3.436457 0.000000 13 H 2.178632 2.491496 0.000000 14 H 1.087404 4.306598 2.464133 0.000000 15 O 4.532456 4.811625 5.785553 5.432328 0.000000 16 S 5.012276 4.269835 5.732558 5.987131 1.458763 17 H 4.053787 5.574565 5.923421 4.774615 2.395935 18 H 4.935398 3.699799 5.556440 6.016424 2.897930 19 O 6.344386 5.073576 6.886665 7.351548 2.602307 16 17 18 19 16 S 0.000000 17 H 3.726602 0.000000 18 H 2.548460 3.734623 0.000000 19 O 1.426904 4.768661 2.820284 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098378 1.714317 0.873668 2 6 0 -0.864734 0.793389 0.526361 3 6 0 -0.601820 -0.633912 0.637475 4 6 0 0.601897 -1.111339 1.093134 5 1 0 -2.261996 2.294521 -0.215213 6 1 0 0.888596 1.515151 1.589629 7 6 0 -2.094141 1.220695 -0.125614 8 6 0 -1.606207 -1.548357 0.100787 9 1 0 0.839491 -2.166065 1.081532 10 6 0 -2.748108 -1.092796 -0.469087 11 6 0 -3.001007 0.326283 -0.589466 12 1 0 -1.406271 -2.614641 0.196042 13 1 0 -3.505319 -1.776785 -0.852550 14 1 0 -3.929293 0.641735 -1.059810 15 8 0 1.446655 1.195214 -0.509330 16 16 0 1.988024 -0.155096 -0.616910 17 1 0 0.013386 2.760814 0.602038 18 1 0 1.234103 -0.565353 1.782661 19 8 0 3.255016 -0.647402 -0.182836 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0173474 0.6904242 0.5923113 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4690299684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.356313336420E-02 A.U. after 22 cycles NFock= 21 Conv=0.73D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=6.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=9.05D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.46D-04 Max=5.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.76D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.50D-06 Max=2.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.13D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.66D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.48D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17035 -1.10102 -1.08254 -1.01649 -0.99012 Alpha occ. eigenvalues -- -0.90384 -0.84757 -0.77479 -0.75076 -0.71701 Alpha occ. eigenvalues -- -0.63538 -0.61214 -0.59171 -0.56592 -0.54707 Alpha occ. eigenvalues -- -0.54127 -0.52932 -0.51817 -0.51250 -0.49644 Alpha occ. eigenvalues -- -0.48081 -0.45683 -0.44770 -0.43499 -0.42976 Alpha occ. eigenvalues -- -0.39916 -0.37749 -0.34516 -0.31020 Alpha virt. eigenvalues -- -0.03512 -0.01762 0.02044 0.03125 0.04161 Alpha virt. eigenvalues -- 0.08914 0.09990 0.14111 0.14241 0.15936 Alpha virt. eigenvalues -- 0.16801 0.18096 0.18656 0.19130 0.20448 Alpha virt. eigenvalues -- 0.20629 0.20948 0.21163 0.21441 0.22160 Alpha virt. eigenvalues -- 0.22343 0.22484 0.23729 0.27425 0.28386 Alpha virt. eigenvalues -- 0.28941 0.29538 0.32618 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.066219 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163028 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.792626 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.548378 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858419 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855706 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.063965 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.260861 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.824852 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.054994 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.226263 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840033 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859626 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846024 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.628058 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808770 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853318 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823946 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.624914 Mulliken charges: 1 1 C -0.066219 2 C -0.163028 3 C 0.207374 4 C -0.548378 5 H 0.141581 6 H 0.144294 7 C -0.063965 8 C -0.260861 9 H 0.175148 10 C -0.054994 11 C -0.226263 12 H 0.159967 13 H 0.140374 14 H 0.153976 15 O -0.628058 16 S 1.191230 17 H 0.146682 18 H 0.176054 19 O -0.624914 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.224757 2 C -0.163028 3 C 0.207374 4 C -0.197176 7 C 0.077616 8 C -0.100894 10 C 0.085380 11 C -0.072287 15 O -0.628058 16 S 1.191230 19 O -0.624914 APT charges: 1 1 C -0.066219 2 C -0.163028 3 C 0.207374 4 C -0.548378 5 H 0.141581 6 H 0.144294 7 C -0.063965 8 C -0.260861 9 H 0.175148 10 C -0.054994 11 C -0.226263 12 H 0.159967 13 H 0.140374 14 H 0.153976 15 O -0.628058 16 S 1.191230 17 H 0.146682 18 H 0.176054 19 O -0.624914 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.224757 2 C -0.163028 3 C 0.207374 4 C -0.197176 7 C 0.077616 8 C -0.100894 10 C 0.085380 11 C -0.072287 15 O -0.628058 16 S 1.191230 19 O -0.624914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4813 Y= 0.7203 Z= -0.5296 Tot= 2.6374 N-N= 3.374690299684D+02 E-N=-6.034595493142D+02 KE=-3.431263381231D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.198 -15.570 106.947 17.164 -1.728 38.798 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 0.000687827 -0.000258519 -0.000678138 2 6 -0.000001680 0.000007966 -0.000005487 3 6 -0.000011494 -0.000012396 -0.000009903 4 6 0.002711631 0.001869346 -0.003372649 5 1 -0.000005227 -0.000002460 0.000000995 6 1 -0.000011505 0.000007857 0.000004454 7 6 -0.000006363 -0.000009456 -0.000003697 8 6 -0.000006363 0.000003881 -0.000000654 9 1 0.000012322 0.000006996 0.000011282 10 6 0.000008861 0.000007640 0.000002810 11 6 0.000009305 0.000000333 0.000003704 12 1 -0.000004412 0.000000459 0.000002733 13 1 0.000003045 -0.000001351 -0.000001958 14 1 0.000001322 0.000001585 0.000002574 15 8 -0.000675695 0.000252774 0.000684668 16 16 -0.002720426 -0.001864395 0.003360314 17 1 0.000004657 0.000001753 -0.000006178 18 1 0.000010315 -0.000007368 0.000005981 19 8 -0.000006119 -0.000004643 -0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.003372649 RMS 0.000902059 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012896190 RMS 0.002582174 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08587 0.00709 0.00851 0.00910 0.01120 Eigenvalues --- 0.01638 0.01983 0.02269 0.02292 0.02450 Eigenvalues --- 0.02544 0.02797 0.03045 0.03272 0.04343 Eigenvalues --- 0.04961 0.06423 0.07048 0.07882 0.08458 Eigenvalues --- 0.10268 0.10712 0.10934 0.10967 0.11182 Eigenvalues --- 0.11215 0.14194 0.14848 0.15034 0.16484 Eigenvalues --- 0.19995 0.23618 0.25801 0.26251 0.26371 Eigenvalues --- 0.26654 0.27392 0.27501 0.27959 0.28060 Eigenvalues --- 0.29287 0.40556 0.41587 0.42435 0.45499 Eigenvalues --- 0.49585 0.61735 0.63727 0.66889 0.70733 Eigenvalues --- 0.85480 Eigenvectors required to have negative eigenvalues: R3 D19 D21 R18 D1 1 0.71061 -0.30488 -0.25668 -0.21672 0.18416 A29 R7 R1 D2 D3 1 0.16321 -0.15903 -0.14212 0.13903 0.13764 RFO step: Lambda0=1.075173753D-03 Lambda=-1.44286885D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02806868 RMS(Int)= 0.00039909 Iteration 2 RMS(Cart)= 0.00056424 RMS(Int)= 0.00017704 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00017704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60228 -0.00230 0.00000 -0.01291 -0.01291 2.58937 R2 2.04991 -0.00001 0.00000 -0.00198 -0.00198 2.04792 R3 3.77945 -0.00467 0.00000 0.14428 0.14428 3.92373 R4 2.04943 0.00000 0.00000 -0.00174 -0.00174 2.04768 R5 2.75061 -0.00217 0.00000 0.00716 0.00716 2.75777 R6 2.75090 -0.00034 0.00000 0.00603 0.00603 2.75693 R7 2.59416 0.00063 0.00000 -0.00139 -0.00139 2.59277 R8 2.75993 -0.00022 0.00000 0.00118 0.00118 2.76111 R9 2.04321 0.00000 0.00000 0.00256 0.00256 2.04577 R10 2.04687 0.00001 0.00000 0.00377 0.00377 2.05064 R11 2.06085 0.00000 0.00000 0.00017 0.00017 2.06102 R12 2.56163 0.00023 0.00000 -0.00275 -0.00275 2.55889 R13 2.56072 0.00033 0.00000 -0.00159 -0.00159 2.55913 R14 2.05799 0.00000 0.00000 0.00043 0.00043 2.05842 R15 2.73341 0.00057 0.00000 0.00297 0.00296 2.73637 R16 2.05993 0.00000 0.00000 0.00018 0.00018 2.06011 R17 2.05490 0.00000 0.00000 0.00053 0.00053 2.05543 R18 2.75666 0.00047 0.00000 -0.00965 -0.00965 2.74701 R19 2.69646 0.00000 0.00000 0.00217 0.00217 2.69862 A1 2.15695 -0.00055 0.00000 0.00831 0.00723 2.16418 A2 1.69462 -0.01003 0.00000 -0.02444 -0.02424 1.67038 A3 2.12626 0.00137 0.00000 0.00529 0.00494 2.13120 A4 1.48836 0.00020 0.00000 -0.05216 -0.05200 1.43636 A5 1.98184 -0.00025 0.00000 -0.00260 -0.00286 1.97898 A6 1.70126 0.00778 0.00000 0.02340 0.02345 1.72471 A7 2.10621 -0.00621 0.00000 0.00427 0.00426 2.11047 A8 2.10286 0.00495 0.00000 -0.00035 -0.00036 2.10250 A9 2.06528 0.00110 0.00000 -0.00319 -0.00319 2.06208 A10 2.12322 -0.00289 0.00000 -0.00053 -0.00053 2.12269 A11 2.05070 0.00034 0.00000 0.00030 0.00030 2.05100 A12 2.10277 0.00238 0.00000 -0.00008 -0.00008 2.10269 A13 2.12749 0.00002 0.00000 -0.00110 -0.00118 2.12632 A14 2.15051 0.00001 0.00000 -0.00400 -0.00408 2.14643 A15 1.95012 -0.00002 0.00000 -0.00209 -0.00217 1.94795 A16 2.04409 0.00047 0.00000 -0.00221 -0.00221 2.04188 A17 2.12301 -0.00093 0.00000 0.00094 0.00095 2.12395 A18 2.11602 0.00046 0.00000 0.00128 0.00128 2.11729 A19 2.12182 -0.00066 0.00000 0.00077 0.00076 2.12259 A20 2.04277 0.00032 0.00000 -0.00077 -0.00077 2.04199 A21 2.11841 0.00035 0.00000 0.00002 0.00002 2.11843 A22 2.10849 0.00010 0.00000 0.00023 0.00023 2.10873 A23 2.12041 -0.00005 0.00000 0.00074 0.00074 2.12115 A24 2.05428 -0.00005 0.00000 -0.00097 -0.00097 2.05331 A25 2.09656 0.00001 0.00000 0.00101 0.00101 2.09757 A26 2.12669 -0.00001 0.00000 0.00052 0.00052 2.12722 A27 2.05993 0.00000 0.00000 -0.00153 -0.00153 2.05840 A28 2.14294 -0.01290 0.00000 -0.01407 -0.01407 2.12887 A29 2.24779 0.00002 0.00000 -0.00128 -0.00128 2.24651 D1 -0.45301 -0.00050 0.00000 0.05440 0.05450 -0.39851 D2 2.83343 0.00071 0.00000 0.04874 0.04883 2.88226 D3 1.10082 -0.00696 0.00000 -0.02373 -0.02377 1.07705 D4 -1.89592 -0.00575 0.00000 -0.02938 -0.02943 -1.92536 D5 2.90528 -0.00387 0.00000 -0.01030 -0.01034 2.89494 D6 -0.09147 -0.00266 0.00000 -0.01595 -0.01600 -0.10747 D7 -1.00827 0.00069 0.00000 0.01338 0.01266 -0.99561 D8 1.14375 0.00033 0.00000 0.01724 0.01806 1.16181 D9 3.11901 -0.00016 0.00000 0.00823 0.00812 3.12713 D10 0.00463 -0.00167 0.00000 -0.00841 -0.00841 -0.00378 D11 -3.01526 -0.00032 0.00000 -0.00550 -0.00550 -3.02076 D12 3.00443 -0.00253 0.00000 -0.00266 -0.00266 3.00177 D13 -0.01545 -0.00118 0.00000 0.00025 0.00025 -0.01521 D14 -0.12145 -0.00091 0.00000 0.00523 0.00522 -0.11623 D15 3.03268 -0.00047 0.00000 0.00428 0.00427 3.03695 D16 -3.12154 0.00088 0.00000 -0.00090 -0.00089 -3.12243 D17 0.03260 0.00133 0.00000 -0.00185 -0.00185 0.03075 D18 -3.02921 0.00077 0.00000 -0.01688 -0.01687 -3.04608 D19 0.49198 0.00077 0.00000 0.00743 0.00742 0.49939 D20 -0.01290 -0.00077 0.00000 -0.01986 -0.01984 -0.03274 D21 -2.77490 -0.00077 0.00000 0.00446 0.00445 -2.77046 D22 -0.01072 0.00029 0.00000 0.00113 0.00113 -0.00959 D23 -3.13206 -0.00016 0.00000 0.00046 0.00046 -3.13160 D24 -3.03211 0.00201 0.00000 0.00404 0.00404 -3.02807 D25 0.12974 0.00156 0.00000 0.00336 0.00336 0.13311 D26 -0.02302 -0.00053 0.00000 0.00205 0.00205 -0.02097 D27 3.12066 -0.00043 0.00000 0.00202 0.00202 3.12268 D28 3.13163 -0.00007 0.00000 0.00108 0.00108 3.13271 D29 -0.00788 0.00004 0.00000 0.00105 0.00105 -0.00682 D30 0.02129 0.00050 0.00000 -0.00092 -0.00092 0.02037 D31 -3.12147 -0.00010 0.00000 -0.00076 -0.00076 -3.12223 D32 -3.14144 0.00097 0.00000 -0.00023 -0.00023 3.14152 D33 -0.00101 0.00036 0.00000 -0.00007 -0.00007 -0.00107 D34 -0.00436 -0.00039 0.00000 -0.00069 -0.00069 -0.00505 D35 3.13523 -0.00049 0.00000 -0.00066 -0.00067 3.13456 D36 3.13835 0.00019 0.00000 -0.00085 -0.00085 3.13750 D37 -0.00525 0.00009 0.00000 -0.00082 -0.00082 -0.00607 D38 -1.78390 0.00001 0.00000 -0.02929 -0.02929 -1.81318 Item Value Threshold Converged? Maximum Force 0.012896 0.000450 NO RMS Force 0.002582 0.000300 NO Maximum Displacement 0.125409 0.001800 NO RMS Displacement 0.028322 0.001200 NO Predicted change in Energy=-1.934714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073424 1.733526 0.891303 2 6 0 -0.871430 0.807568 0.534373 3 6 0 -0.595496 -0.622008 0.633756 4 6 0 0.613488 -1.091898 1.081018 5 1 0 -2.287525 2.299079 -0.195192 6 1 0 0.893397 1.531723 1.570534 7 6 0 -2.109069 1.226141 -0.114818 8 6 0 -1.592742 -1.541306 0.090379 9 1 0 0.853626 -2.147479 1.074339 10 6 0 -2.738170 -1.092456 -0.475734 11 6 0 -3.005072 0.326524 -0.585422 12 1 0 -1.382755 -2.606576 0.177616 13 1 0 -3.489445 -1.780032 -0.864690 14 1 0 -3.936705 0.635059 -1.054382 15 8 0 1.474747 1.156135 -0.527904 16 16 0 1.979624 -0.205020 -0.601841 17 1 0 -0.014544 2.779415 0.621973 18 1 0 1.238583 -0.544258 1.778804 19 8 0 3.242715 -0.713765 -0.171600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370236 0.000000 3 C 2.462179 1.459351 0.000000 4 C 2.882825 2.472200 1.372036 0.000000 5 H 2.659775 2.182245 3.476042 4.641477 0.000000 6 H 1.083713 2.170863 2.780812 2.683536 3.718183 7 C 2.456216 1.458904 2.503382 3.770364 1.090643 8 C 3.760600 2.496924 1.461119 2.459835 3.913160 9 H 3.962880 3.464057 2.149681 1.082573 5.590207 10 C 4.214265 2.848706 2.458321 3.695550 3.432826 11 C 3.692899 2.457187 2.862196 4.228820 2.134976 12 H 4.633173 3.470607 2.183198 2.663714 5.002304 13 H 5.303078 3.937900 3.458512 4.592752 4.304879 14 H 4.590583 3.456850 3.948887 5.314750 2.495388 15 O 2.076351 2.598938 2.965999 2.895522 3.946101 16 S 3.101780 3.231846 2.886489 2.341985 4.964317 17 H 1.083588 2.151769 3.450699 3.948698 2.462707 18 H 2.708054 2.797892 2.163568 1.085154 4.941120 19 O 4.142873 4.442864 3.922865 2.936812 6.297725 6 7 8 9 10 6 H 0.000000 7 C 3.456674 0.000000 8 C 4.220812 2.822669 0.000000 9 H 3.712725 4.644671 2.705613 0.000000 10 C 4.925628 2.429387 1.354236 4.051765 0.000000 11 C 4.615052 1.354104 2.437246 4.874941 1.448024 12 H 4.924085 3.911875 1.089269 2.452811 2.134613 13 H 6.008939 3.391875 2.136967 4.770442 1.090165 14 H 5.569926 2.138320 3.397235 5.934749 2.180741 15 O 2.209633 3.608224 4.131338 3.723821 4.775726 16 S 2.985864 4.359223 3.876420 2.801893 4.802190 17 H 1.811315 2.709716 4.630544 5.023211 4.859474 18 H 2.114764 4.234016 3.444022 1.792981 4.604132 19 O 3.687350 5.692807 4.912749 3.052154 6.000574 11 12 13 14 15 11 C 0.000000 12 H 3.437618 0.000000 13 H 2.179493 2.491529 0.000000 14 H 1.087685 4.306818 2.463471 0.000000 15 O 4.556352 4.777141 5.777344 5.461915 0.000000 16 S 5.012984 4.204833 5.697409 5.992786 1.453654 17 H 4.051880 5.574797 5.922302 4.774074 2.485003 18 H 4.935224 3.699781 5.556028 6.016755 2.875415 19 O 6.347305 5.009955 6.851224 7.358172 2.597920 16 17 18 19 16 S 0.000000 17 H 3.792266 0.000000 18 H 2.516286 3.735692 0.000000 19 O 1.428050 4.841674 2.801669 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043158 1.766483 0.849594 2 6 0 -0.884978 0.815629 0.514951 3 6 0 -0.582730 -0.606075 0.645749 4 6 0 0.635220 -1.043629 1.101408 5 1 0 -2.329100 2.264277 -0.245392 6 1 0 0.867526 1.594958 1.531820 7 6 0 -2.130884 1.196852 -0.141395 8 6 0 -1.563600 -1.555397 0.124643 9 1 0 0.894683 -2.094520 1.117887 10 6 0 -2.717764 -1.140364 -0.449473 11 6 0 -3.010798 0.270684 -0.590351 12 1 0 -1.333990 -2.614427 0.235278 13 1 0 -3.456768 -1.850105 -0.821767 14 1 0 -3.948510 0.551547 -1.064557 15 8 0 1.453106 1.183313 -0.558663 16 16 0 1.982790 -0.169675 -0.603043 17 1 0 -0.064321 2.804310 0.557144 18 1 0 1.251011 -0.469181 1.785784 19 8 0 3.255530 -0.645457 -0.163621 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0148085 0.6914729 0.5923926 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4072629180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_ENDO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.013701 0.000000 -0.005620 Ang= 1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372352687822E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-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 0.000810240 0.000130080 -0.000379618 2 6 -0.000658819 -0.000632065 -0.000330856 3 6 -0.000532112 0.000194832 -0.000047679 4 6 0.000418288 0.000002867 -0.000098760 5 1 -0.000000976 -0.000002527 -0.000003072 6 1 0.000073127 0.000019149 0.000102520 7 6 0.000187525 0.000019849 0.000171049 8 6 0.000157917 0.000041766 0.000122706 9 1 -0.000078413 -0.000097343 0.000130160 10 6 -0.000102687 0.000147854 -0.000052245 11 6 -0.000070157 -0.000192883 -0.000035460 12 1 -0.000004191 0.000001969 -0.000000010 13 1 0.000002645 -0.000001163 -0.000000978 14 1 0.000007023 0.000000574 -0.000004100 15 8 -0.000245576 0.000766649 0.000240663 16 16 0.000156090 -0.000551611 -0.000241893 17 1 -0.000127852 0.000186902 0.000193328 18 1 -0.000090355 -0.000022494 0.000208133 19 8 0.000098282 -0.000012405 0.000026112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810240 RMS 0.000256388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000875773 RMS 0.000186170 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08596 0.00707 0.00846 0.00909 0.01120 Eigenvalues --- 0.01651 0.01952 0.02275 0.02288 0.02473 Eigenvalues --- 0.02599 0.02784 0.03047 0.03261 0.04344 Eigenvalues --- 0.04960 0.06422 0.07050 0.07881 0.08462 Eigenvalues --- 0.10270 0.10716 0.10942 0.11012 0.11191 Eigenvalues --- 0.11217 0.14193 0.14848 0.15033 0.16484 Eigenvalues --- 0.20007 0.23624 0.25801 0.26251 0.26371 Eigenvalues --- 0.26653 0.27392 0.27500 0.27960 0.28060 Eigenvalues --- 0.29269 0.40555 0.41593 0.42436 0.45499 Eigenvalues --- 0.49616 0.61773 0.63727 0.66907 0.70737 Eigenvalues --- 0.85801 Eigenvectors required to have negative eigenvalues: R3 D19 D21 R18 D1 1 -0.70942 0.30530 0.25549 0.21398 -0.18638 A29 R7 D3 R1 D2 1 -0.16276 0.15835 -0.14169 0.13914 -0.13889 RFO step: Lambda0=7.303727774D-07 Lambda=-1.10968345D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00332980 RMS(Int)= 0.00000715 Iteration 2 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58937 0.00088 0.00000 0.00080 0.00080 2.59017 R2 2.04792 0.00012 0.00000 0.00046 0.00046 2.04839 R3 3.92373 -0.00007 0.00000 -0.00089 -0.00089 3.92284 R4 2.04768 0.00014 0.00000 0.00036 0.00036 2.04804 R5 2.75777 -0.00014 0.00000 -0.00011 -0.00011 2.75766 R6 2.75693 -0.00014 0.00000 -0.00049 -0.00049 2.75644 R7 2.59277 0.00034 0.00000 -0.00024 -0.00024 2.59254 R8 2.76111 -0.00011 0.00000 -0.00009 -0.00009 2.76102 R9 2.04577 0.00008 0.00000 0.00005 0.00005 2.04581 R10 2.05064 0.00007 0.00000 -0.00014 -0.00014 2.05050 R11 2.06102 0.00000 0.00000 -0.00002 -0.00002 2.06100 R12 2.55889 0.00011 0.00000 0.00019 0.00019 2.55908 R13 2.55913 0.00008 0.00000 0.00009 0.00009 2.55922 R14 2.05842 0.00000 0.00000 -0.00004 -0.00004 2.05838 R15 2.73637 -0.00015 0.00000 -0.00010 -0.00010 2.73627 R16 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R17 2.05543 0.00000 0.00000 -0.00004 -0.00004 2.05539 R18 2.74701 0.00063 0.00000 0.00081 0.00081 2.74782 R19 2.69862 0.00010 0.00000 -0.00031 -0.00031 2.69832 A1 2.16418 0.00001 0.00000 0.00003 0.00003 2.16421 A2 1.67038 0.00061 0.00000 0.00283 0.00283 1.67320 A3 2.13120 -0.00003 0.00000 0.00026 0.00025 2.13146 A4 1.43636 -0.00002 0.00000 -0.00197 -0.00197 1.43439 A5 1.97898 -0.00002 0.00000 -0.00092 -0.00092 1.97806 A6 1.72471 -0.00032 0.00000 0.00327 0.00326 1.72797 A7 2.11047 0.00015 0.00000 -0.00046 -0.00046 2.11001 A8 2.10250 -0.00014 0.00000 0.00052 0.00052 2.10302 A9 2.06208 0.00000 0.00000 0.00028 0.00028 2.06236 A10 2.12269 0.00003 0.00000 -0.00028 -0.00028 2.12241 A11 2.05100 0.00002 0.00000 -0.00003 -0.00003 2.05097 A12 2.10269 -0.00004 0.00000 0.00045 0.00045 2.10314 A13 2.12632 -0.00006 0.00000 -0.00006 -0.00006 2.12626 A14 2.14643 -0.00008 0.00000 0.00011 0.00011 2.14654 A15 1.94795 0.00003 0.00000 0.00000 0.00000 1.94794 A16 2.04188 -0.00001 0.00000 0.00020 0.00020 2.04208 A17 2.12395 0.00003 0.00000 -0.00015 -0.00015 2.12380 A18 2.11729 -0.00002 0.00000 -0.00004 -0.00004 2.11726 A19 2.12259 0.00001 0.00000 -0.00014 -0.00014 2.12245 A20 2.04199 0.00000 0.00000 0.00012 0.00012 2.04211 A21 2.11843 -0.00001 0.00000 0.00002 0.00002 2.11845 A22 2.10873 -0.00003 0.00000 0.00007 0.00007 2.10880 A23 2.12115 0.00001 0.00000 -0.00008 -0.00008 2.12107 A24 2.05331 0.00002 0.00000 0.00001 0.00001 2.05332 A25 2.09757 -0.00003 0.00000 0.00000 0.00000 2.09757 A26 2.12722 0.00001 0.00000 -0.00006 -0.00006 2.12716 A27 2.05840 0.00002 0.00000 0.00006 0.00006 2.05846 A28 2.12887 0.00050 0.00000 -0.00090 -0.00090 2.12796 A29 2.24651 -0.00006 0.00000 0.00016 0.00016 2.24667 D1 -0.39851 0.00001 0.00000 0.00360 0.00360 -0.39491 D2 2.88226 -0.00010 0.00000 0.00069 0.00069 2.88295 D3 1.07705 0.00040 0.00000 0.00311 0.00311 1.08016 D4 -1.92536 0.00028 0.00000 0.00020 0.00020 -1.92516 D5 2.89494 0.00042 0.00000 0.00903 0.00903 2.90397 D6 -0.10747 0.00030 0.00000 0.00612 0.00612 -0.10135 D7 -0.99561 0.00008 0.00000 0.00489 0.00490 -0.99072 D8 1.16181 0.00003 0.00000 0.00459 0.00459 1.16640 D9 3.12713 0.00003 0.00000 0.00317 0.00317 3.13030 D10 -0.00378 0.00010 0.00000 -0.00057 -0.00057 -0.00435 D11 -3.02076 -0.00001 0.00000 -0.00186 -0.00186 -3.02262 D12 3.00177 0.00020 0.00000 0.00230 0.00230 3.00407 D13 -0.01521 0.00009 0.00000 0.00101 0.00101 -0.01420 D14 -0.11623 0.00006 0.00000 0.00210 0.00210 -0.11414 D15 3.03695 0.00002 0.00000 0.00166 0.00166 3.03860 D16 -3.12243 -0.00006 0.00000 -0.00068 -0.00068 -3.12311 D17 0.03075 -0.00010 0.00000 -0.00112 -0.00112 0.02963 D18 -3.04608 -0.00020 0.00000 -0.00238 -0.00238 -3.04846 D19 0.49939 0.00013 0.00000 -0.00251 -0.00251 0.49688 D20 -0.03274 -0.00008 0.00000 -0.00109 -0.00109 -0.03383 D21 -2.77046 0.00025 0.00000 -0.00122 -0.00122 -2.77167 D22 -0.00959 -0.00002 0.00000 -0.00037 -0.00037 -0.00996 D23 -3.13160 0.00001 0.00000 -0.00042 -0.00042 -3.13202 D24 -3.02807 -0.00014 0.00000 -0.00159 -0.00159 -3.02966 D25 0.13311 -0.00011 0.00000 -0.00164 -0.00164 0.13146 D26 -0.02097 0.00004 0.00000 0.00053 0.00053 -0.02044 D27 3.12268 0.00004 0.00000 0.00051 0.00051 3.12319 D28 3.13271 0.00000 0.00000 0.00007 0.00007 3.13278 D29 -0.00682 0.00000 0.00000 0.00005 0.00005 -0.00678 D30 0.02037 -0.00004 0.00000 -0.00024 -0.00024 0.02013 D31 -3.12223 0.00000 0.00000 -0.00011 -0.00011 -3.12234 D32 3.14152 -0.00007 0.00000 -0.00018 -0.00018 3.14134 D33 -0.00107 -0.00003 0.00000 -0.00005 -0.00005 -0.00113 D34 -0.00505 0.00003 0.00000 0.00017 0.00017 -0.00488 D35 3.13456 0.00003 0.00000 0.00019 0.00019 3.13475 D36 3.13750 -0.00001 0.00000 0.00004 0.00004 3.13755 D37 -0.00607 -0.00001 0.00000 0.00006 0.00006 -0.00600 D38 -1.81318 -0.00002 0.00000 -0.00521 -0.00521 -1.81839 Item Value Threshold Converged? Maximum Force 0.000876 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.014059 0.001800 NO RMS Displacement 0.003333 0.001200 NO Predicted change in Energy=-5.183243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074194 1.732422 0.891078 2 6 0 -0.871018 0.806815 0.532558 3 6 0 -0.596043 -0.622758 0.633773 4 6 0 0.611940 -1.092475 1.083530 5 1 0 -2.286388 2.298620 -0.197481 6 1 0 0.894493 1.529390 1.569942 7 6 0 -2.108412 1.225668 -0.116339 8 6 0 -1.593638 -1.542007 0.091085 9 1 0 0.850905 -2.148366 1.080364 10 6 0 -2.738708 -1.092894 -0.475653 11 6 0 -3.004882 0.326085 -0.586406 12 1 0 -1.384319 -2.607312 0.179253 13 1 0 -3.490259 -1.780386 -0.864212 14 1 0 -3.936291 0.634792 -1.055652 15 8 0 1.478994 1.161195 -0.526496 16 16 0 1.981291 -0.201074 -0.605750 17 1 0 -0.016067 2.779894 0.627965 18 1 0 1.237098 -0.543372 1.779991 19 8 0 3.243760 -0.713863 -0.179040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370660 0.000000 3 C 2.462172 1.459292 0.000000 4 C 2.882057 2.471849 1.371911 0.000000 5 H 2.660429 2.182135 3.476017 4.641209 0.000000 6 H 1.083960 2.171476 2.780261 2.681532 3.719341 7 C 2.456717 1.458647 2.503319 3.770118 1.090635 8 C 3.760789 2.496806 1.461070 2.460001 3.913258 9 H 3.962275 3.463842 2.149554 1.082598 5.590275 10 C 4.214591 2.848447 2.458224 3.695659 3.432832 11 C 3.693433 2.456941 2.862105 4.228760 2.135038 12 H 4.633276 3.470528 2.183214 2.664114 5.002382 13 H 5.303412 3.937638 3.458402 4.592925 4.304895 14 H 4.591137 3.456574 3.948777 5.314693 2.495388 15 O 2.075880 2.601871 2.972287 2.902239 3.947161 16 S 3.100955 3.232221 2.890828 2.350188 4.962684 17 H 1.083777 2.152460 3.451731 3.949326 2.463198 18 H 2.705873 2.797006 2.163452 1.085078 4.939865 19 O 4.144347 4.444123 3.925946 2.943451 6.297454 6 7 8 9 10 6 H 0.000000 7 C 3.457344 0.000000 8 C 4.220343 2.822772 0.000000 9 H 3.710455 4.644757 2.705945 0.000000 10 C 4.925544 2.429426 1.354282 4.052225 0.000000 11 C 4.615507 1.354205 2.437288 4.875257 1.447970 12 H 4.923343 3.911959 1.089249 2.453337 2.134650 13 H 6.008808 3.391928 2.136957 4.771005 1.090161 14 H 5.570505 2.138360 3.397276 5.935131 2.180712 15 O 2.207320 3.611352 4.138813 3.732250 4.782521 16 S 2.984840 4.358989 3.881211 2.812952 4.805274 17 H 1.811132 2.710630 4.632040 5.024346 4.860991 18 H 2.111361 4.232967 3.444233 1.792938 4.604013 19 O 3.689198 5.693106 4.915203 3.060989 6.001797 11 12 13 14 15 11 C 0.000000 12 H 3.437627 0.000000 13 H 2.179447 2.491507 0.000000 14 H 1.087664 4.306831 2.463469 0.000000 15 O 4.561375 4.785216 5.784498 5.466481 0.000000 16 S 5.014000 4.211122 5.700780 5.993235 1.454084 17 H 4.053257 5.576329 5.923914 4.775373 2.487604 18 H 4.934591 3.700546 5.556070 6.016053 2.878184 19 O 6.347675 5.013247 6.852295 7.358020 2.598262 16 17 18 19 16 S 0.000000 17 H 3.794425 0.000000 18 H 2.522449 3.733856 0.000000 19 O 1.427887 4.846036 2.809548 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044678 1.763779 0.852331 2 6 0 -0.884655 0.814670 0.514332 3 6 0 -0.585202 -0.607493 0.645901 4 6 0 0.630794 -1.046736 1.104770 5 1 0 -2.325603 2.266072 -0.246466 6 1 0 0.868551 1.589387 1.534818 7 6 0 -2.129249 1.198305 -0.142525 8 6 0 -1.567078 -1.555082 0.123676 9 1 0 0.887809 -2.098207 1.124018 10 6 0 -2.719853 -1.137862 -0.451750 11 6 0 -3.010329 0.273659 -0.592635 12 1 0 -1.339514 -2.614519 0.234458 13 1 0 -3.459642 -1.846272 -0.825005 14 1 0 -3.947039 0.556269 -1.067735 15 8 0 1.458603 1.186492 -0.553668 16 16 0 1.984136 -0.168362 -0.604121 17 1 0 -0.063596 2.803685 0.566944 18 1 0 1.246677 -0.472240 1.788903 19 8 0 3.255339 -0.650220 -0.167409 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118003 0.6907827 0.5919407 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3183502377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_ENDO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000749 0.000211 0.000459 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372757506807E-02 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065503 -0.000000528 -0.000041183 2 6 -0.000018413 0.000021873 0.000021438 3 6 0.000046378 0.000002888 -0.000016842 4 6 0.000016422 0.000036446 -0.000019179 5 1 -0.000000496 -0.000000343 -0.000000024 6 1 -0.000017022 0.000000631 0.000006462 7 6 0.000001828 -0.000006183 0.000001606 8 6 -0.000001256 -0.000003043 -0.000004113 9 1 0.000020398 0.000028241 -0.000032196 10 6 -0.000000282 0.000000363 0.000001193 11 6 0.000001323 -0.000001730 -0.000000481 12 1 0.000000741 -0.000000009 -0.000000645 13 1 0.000000330 0.000000013 0.000000117 14 1 -0.000000183 0.000000311 0.000000499 15 8 -0.000009318 -0.000026202 0.000052304 16 16 -0.000064866 -0.000042721 0.000071571 17 1 -0.000028420 -0.000002208 -0.000007793 18 1 0.000008332 -0.000008833 -0.000033491 19 8 -0.000021000 0.000001034 0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071571 RMS 0.000023540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337119 RMS 0.000077941 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08055 0.00372 0.00741 0.00897 0.01117 Eigenvalues --- 0.01657 0.01692 0.02196 0.02281 0.02389 Eigenvalues --- 0.02635 0.02769 0.03046 0.03254 0.04348 Eigenvalues --- 0.04963 0.06458 0.07050 0.07884 0.08477 Eigenvalues --- 0.10278 0.10723 0.10945 0.11123 0.11212 Eigenvalues --- 0.11334 0.14196 0.14848 0.15032 0.16484 Eigenvalues --- 0.20051 0.23716 0.25813 0.26252 0.26370 Eigenvalues --- 0.26653 0.27395 0.27500 0.27967 0.28060 Eigenvalues --- 0.29226 0.40556 0.41601 0.42473 0.45497 Eigenvalues --- 0.49678 0.61941 0.63727 0.66929 0.70758 Eigenvalues --- 0.86762 Eigenvectors required to have negative eigenvalues: R3 D19 D21 R18 A29 1 0.72724 -0.29469 -0.25106 -0.21633 0.16443 D1 R7 R1 R5 D2 1 0.16014 -0.15640 -0.13967 0.13664 0.13387 RFO step: Lambda0=7.740492488D-07 Lambda=-1.52949456D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00193886 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59017 -0.00008 0.00000 -0.00029 -0.00029 2.58989 R2 2.04839 -0.00001 0.00000 -0.00008 -0.00008 2.04830 R3 3.92284 -0.00013 0.00000 0.00378 0.00378 3.92662 R4 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R5 2.75766 -0.00006 0.00000 0.00017 0.00017 2.75783 R6 2.75644 -0.00001 0.00000 0.00013 0.00013 2.75657 R7 2.59254 -0.00001 0.00000 -0.00010 -0.00010 2.59244 R8 2.76102 0.00000 0.00000 0.00005 0.00005 2.76107 R9 2.04581 -0.00002 0.00000 -0.00001 -0.00001 2.04581 R10 2.05050 -0.00002 0.00000 0.00001 0.00001 2.05051 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.55908 0.00001 0.00000 -0.00006 -0.00006 2.55902 R13 2.55922 0.00001 0.00000 -0.00004 -0.00004 2.55918 R14 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R15 2.73627 0.00002 0.00000 0.00006 0.00006 2.73633 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R17 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R18 2.74782 0.00001 0.00000 -0.00028 -0.00028 2.74754 R19 2.69832 -0.00002 0.00000 -0.00005 -0.00005 2.69827 A1 2.16421 -0.00003 0.00000 0.00042 0.00042 2.16463 A2 1.67320 -0.00031 0.00000 -0.00017 -0.00017 1.67304 A3 2.13146 0.00003 0.00000 -0.00041 -0.00041 2.13105 A4 1.43439 0.00001 0.00000 -0.00258 -0.00257 1.43181 A5 1.97806 0.00001 0.00000 0.00004 0.00004 1.97810 A6 1.72797 0.00025 0.00000 0.00247 0.00247 1.73045 A7 2.11001 -0.00020 0.00000 0.00022 0.00022 2.11023 A8 2.10302 0.00016 0.00000 -0.00001 -0.00001 2.10301 A9 2.06236 0.00003 0.00000 -0.00014 -0.00014 2.06223 A10 2.12241 -0.00008 0.00000 0.00005 0.00005 2.12246 A11 2.05097 0.00001 0.00000 0.00005 0.00005 2.05101 A12 2.10314 0.00007 0.00000 -0.00009 -0.00009 2.10305 A13 2.12626 0.00001 0.00000 0.00015 0.00015 2.12640 A14 2.14654 0.00002 0.00000 0.00011 0.00011 2.14665 A15 1.94794 -0.00001 0.00000 -0.00003 -0.00003 1.94791 A16 2.04208 0.00001 0.00000 -0.00004 -0.00004 2.04203 A17 2.12380 -0.00003 0.00000 0.00006 0.00006 2.12386 A18 2.11726 0.00001 0.00000 -0.00002 -0.00002 2.11724 A19 2.12245 -0.00002 0.00000 0.00001 0.00001 2.12246 A20 2.04211 0.00001 0.00000 -0.00002 -0.00002 2.04209 A21 2.11845 0.00001 0.00000 0.00001 0.00001 2.11846 A22 2.10880 0.00000 0.00000 -0.00002 -0.00002 2.10878 A23 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 A24 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A25 2.09757 0.00000 0.00000 0.00003 0.00003 2.09760 A26 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A27 2.05846 0.00000 0.00000 -0.00003 -0.00003 2.05843 A28 2.12796 -0.00034 0.00000 0.00035 0.00035 2.12831 A29 2.24667 0.00001 0.00000 0.00043 0.00043 2.24710 D1 -0.39491 -0.00003 0.00000 0.00166 0.00166 -0.39325 D2 2.88295 0.00001 0.00000 0.00104 0.00104 2.88400 D3 1.08016 -0.00022 0.00000 -0.00154 -0.00154 1.07862 D4 -1.92516 -0.00018 0.00000 -0.00216 -0.00216 -1.92732 D5 2.90397 -0.00012 0.00000 0.00123 0.00123 2.90521 D6 -0.10135 -0.00007 0.00000 0.00061 0.00061 -0.10073 D7 -0.99072 0.00003 0.00000 0.00464 0.00464 -0.98607 D8 1.16640 0.00003 0.00000 0.00501 0.00501 1.17141 D9 3.13030 0.00002 0.00000 0.00454 0.00454 3.13484 D10 -0.00435 -0.00005 0.00000 -0.00047 -0.00047 -0.00482 D11 -3.02262 0.00000 0.00000 -0.00053 -0.00053 -3.02315 D12 3.00407 -0.00008 0.00000 0.00014 0.00014 3.00421 D13 -0.01420 -0.00003 0.00000 0.00008 0.00008 -0.01412 D14 -0.11414 -0.00003 0.00000 0.00074 0.00074 -0.11340 D15 3.03860 -0.00002 0.00000 0.00067 0.00067 3.03927 D16 -3.12311 0.00003 0.00000 0.00011 0.00011 -3.12300 D17 0.02963 0.00004 0.00000 0.00004 0.00004 0.02967 D18 -3.04846 0.00006 0.00000 -0.00008 -0.00008 -3.04855 D19 0.49688 0.00000 0.00000 -0.00078 -0.00078 0.49610 D20 -0.03383 0.00001 0.00000 -0.00002 -0.00002 -0.03385 D21 -2.77167 -0.00005 0.00000 -0.00072 -0.00072 -2.77239 D22 -0.00996 0.00001 0.00000 -0.00018 -0.00018 -0.01014 D23 -3.13202 -0.00001 0.00000 -0.00029 -0.00029 -3.13231 D24 -3.02966 0.00006 0.00000 -0.00024 -0.00024 -3.02990 D25 0.13146 0.00005 0.00000 -0.00035 -0.00035 0.13111 D26 -0.02044 -0.00002 0.00000 -0.00007 -0.00007 -0.02051 D27 3.12319 -0.00001 0.00000 0.00000 0.00000 3.12319 D28 3.13278 0.00000 0.00000 -0.00015 -0.00015 3.13263 D29 -0.00678 0.00000 0.00000 -0.00008 -0.00008 -0.00686 D30 0.02013 0.00002 0.00000 0.00015 0.00015 0.02028 D31 -3.12234 0.00000 0.00000 0.00004 0.00004 -3.12230 D32 3.14134 0.00003 0.00000 0.00026 0.00026 -3.14158 D33 -0.00113 0.00001 0.00000 0.00015 0.00015 -0.00098 D34 -0.00488 -0.00001 0.00000 -0.00002 -0.00002 -0.00491 D35 3.13475 -0.00002 0.00000 -0.00009 -0.00009 3.13466 D36 3.13755 0.00001 0.00000 0.00009 0.00009 3.13764 D37 -0.00600 0.00000 0.00000 0.00002 0.00002 -0.00598 D38 -1.81839 0.00002 0.00000 -0.00529 -0.00529 -1.82368 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.011051 0.001800 NO RMS Displacement 0.001937 0.001200 NO Predicted change in Energy=-3.777773D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073128 1.733519 0.891847 2 6 0 -0.871186 0.807497 0.532617 3 6 0 -0.595690 -0.622075 0.633697 4 6 0 0.612314 -1.091452 1.083593 5 1 0 -2.287200 2.298691 -0.197540 6 1 0 0.894070 1.530904 1.569986 7 6 0 -2.108804 1.225807 -0.116361 8 6 0 -1.592857 -1.541691 0.090773 9 1 0 0.851733 -2.147236 1.080447 10 6 0 -2.738111 -1.093014 -0.475883 11 6 0 -3.004866 0.325900 -0.586492 12 1 0 -1.382972 -2.606918 0.178623 13 1 0 -3.489352 -1.780765 -0.864587 14 1 0 -3.936387 0.634250 -1.055766 15 8 0 1.481581 1.160481 -0.524300 16 16 0 1.980158 -0.202883 -0.605449 17 1 0 -0.018536 2.781088 0.629588 18 1 0 1.237579 -0.542019 1.779708 19 8 0 3.242047 -0.719711 -0.181989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370508 0.000000 3 C 2.462272 1.459381 0.000000 4 C 2.882352 2.471913 1.371858 0.000000 5 H 2.660325 2.182174 3.476066 4.641288 0.000000 6 H 1.083915 2.171540 2.780530 2.681924 3.719425 7 C 2.456641 1.458716 2.503351 3.770154 1.090640 8 C 3.760881 2.496941 1.461095 2.459915 3.913281 9 H 3.962582 3.463960 2.149590 1.082595 5.590386 10 C 4.214622 2.848582 2.458234 3.695580 3.432850 11 C 3.693363 2.457016 2.862105 4.228719 2.135002 12 H 4.633390 3.470657 2.183232 2.663976 5.002412 13 H 5.303444 3.937775 3.458423 4.592844 4.304891 14 H 4.591057 3.456650 3.948784 5.314658 2.495343 15 O 2.077880 2.603303 2.972124 2.900371 3.950443 16 S 3.102952 3.232062 2.888979 2.348066 4.963326 17 H 1.083782 2.152087 3.451760 3.949768 2.462455 18 H 2.705978 2.797020 2.163475 1.085085 4.939960 19 O 4.148917 4.445415 3.924679 2.942004 6.299489 6 7 8 9 10 6 H 0.000000 7 C 3.457471 0.000000 8 C 4.220630 2.822791 0.000000 9 H 3.710816 4.644841 2.705949 0.000000 10 C 4.925776 2.429447 1.354259 4.052225 0.000000 11 C 4.615641 1.354172 2.437284 4.875289 1.448002 12 H 4.923655 3.911984 1.089256 2.453263 2.134639 13 H 6.009050 3.391936 2.136952 4.771004 1.090163 14 H 5.570627 2.138336 3.397264 5.935164 2.180727 15 O 2.206449 3.614076 4.139108 3.730002 4.783972 16 S 2.986322 4.358896 3.878604 2.810000 4.803247 17 H 1.811121 2.710085 4.631979 5.024841 4.860743 18 H 2.111632 4.233032 3.444301 1.792921 4.604063 19 O 3.694277 5.693940 4.911857 3.056988 5.999001 11 12 13 14 15 11 C 0.000000 12 H 3.437639 0.000000 13 H 2.179472 2.491516 0.000000 14 H 1.087672 4.306834 2.463471 0.000000 15 O 4.563836 4.784669 5.785922 5.469347 0.000000 16 S 5.013027 4.207707 5.698456 5.992419 1.453934 17 H 4.052773 5.576348 5.923650 4.774819 2.491622 18 H 4.934625 3.700617 5.556137 6.016099 2.875152 19 O 6.346719 5.008232 6.848613 7.357079 2.598372 16 17 18 19 16 S 0.000000 17 H 3.797918 0.000000 18 H 2.520994 3.734119 0.000000 19 O 1.427863 4.852386 2.810289 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041973 1.766823 0.850404 2 6 0 -0.885549 0.815934 0.513053 3 6 0 -0.584274 -0.605746 0.646659 4 6 0 0.632100 -1.042830 1.106427 5 1 0 -2.328399 2.264231 -0.250164 6 1 0 0.866581 1.594632 1.532491 7 6 0 -2.130651 1.196880 -0.144558 8 6 0 -1.564794 -1.555391 0.125549 9 1 0 0.890535 -2.093919 1.127300 10 6 0 -2.718078 -1.140540 -0.450516 11 6 0 -3.010424 0.270426 -0.593409 12 1 0 -1.335698 -2.614367 0.237629 13 1 0 -3.456865 -1.850452 -0.822906 14 1 0 -3.947457 0.551095 -1.069037 15 8 0 1.460242 1.187010 -0.553133 16 16 0 1.983329 -0.168638 -0.603363 17 1 0 -0.068639 2.806289 0.564291 18 1 0 1.247492 -0.466411 1.789394 19 8 0 3.254429 -0.652787 -0.168971 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0108425 0.6910166 0.5920047 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3186719904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_ENDO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000756 0.000015 -0.000240 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372753978525E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-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 -0.000011340 0.000016546 0.000031904 2 6 -0.000016511 -0.000010570 0.000036818 3 6 -0.000015926 0.000001738 -0.000012420 4 6 0.000001175 -0.000013826 0.000006999 5 1 -0.000001305 0.000000154 0.000003895 6 1 -0.000011062 -0.000008780 0.000012020 7 6 0.000000537 0.000001707 -0.000005692 8 6 0.000002394 0.000001150 0.000001133 9 1 -0.000005843 -0.000012662 0.000003568 10 6 0.000001263 -0.000000034 -0.000004788 11 6 0.000000085 0.000000700 -0.000001060 12 1 -0.000002523 -0.000000281 0.000005243 13 1 -0.000000538 0.000000130 0.000000577 14 1 -0.000000638 -0.000000332 0.000000736 15 8 -0.000024372 0.000007294 -0.000026426 16 16 0.000056802 0.000025160 -0.000057523 17 1 0.000032782 -0.000004057 -0.000035062 18 1 -0.000010169 -0.000000400 0.000024772 19 8 0.000005190 -0.000003638 0.000015308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057523 RMS 0.000016917 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 0.000185497 RMS 0.000038527 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08909 0.00603 0.00755 0.00895 0.01117 Eigenvalues --- 0.01639 0.01938 0.02255 0.02277 0.02427 Eigenvalues --- 0.02558 0.02781 0.03044 0.03264 0.04344 Eigenvalues --- 0.04962 0.06458 0.07056 0.07900 0.08480 Eigenvalues --- 0.10280 0.10724 0.10945 0.11128 0.11212 Eigenvalues --- 0.11352 0.14196 0.14848 0.15033 0.16484 Eigenvalues --- 0.20059 0.23859 0.25836 0.26252 0.26374 Eigenvalues --- 0.26664 0.27399 0.27501 0.27969 0.28061 Eigenvalues --- 0.29312 0.40560 0.41602 0.42511 0.45500 Eigenvalues --- 0.49689 0.62018 0.63727 0.66931 0.70767 Eigenvalues --- 0.87046 Eigenvectors required to have negative eigenvalues: R3 D19 D21 R18 D1 1 -0.73698 0.28088 0.23725 0.21462 -0.17220 A29 R7 R1 D2 R5 1 -0.15926 0.15478 0.13892 -0.13883 -0.13583 RFO step: Lambda0=1.415529303D-07 Lambda=-6.40042308D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101762 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58989 0.00004 0.00000 0.00006 0.00006 2.58995 R2 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R3 3.92662 0.00006 0.00000 -0.00089 -0.00089 3.92573 R4 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R5 2.75783 0.00003 0.00000 0.00000 0.00000 2.75783 R6 2.75657 0.00001 0.00000 -0.00001 -0.00001 2.75656 R7 2.59244 0.00001 0.00000 0.00000 0.00000 2.59243 R8 2.76107 0.00000 0.00000 0.00001 0.00001 2.76108 R9 2.04581 0.00001 0.00000 0.00000 0.00000 2.04581 R10 2.05051 0.00001 0.00000 -0.00002 -0.00002 2.05050 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R13 2.55918 0.00000 0.00000 0.00000 0.00000 2.55918 R14 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R15 2.73633 -0.00001 0.00000 -0.00001 -0.00001 2.73632 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R17 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R18 2.74754 0.00000 0.00000 0.00002 0.00002 2.74755 R19 2.69827 0.00001 0.00000 0.00002 0.00002 2.69829 A1 2.16463 0.00000 0.00000 -0.00025 -0.00025 2.16438 A2 1.67304 0.00015 0.00000 -0.00002 -0.00002 1.67302 A3 2.13105 -0.00001 0.00000 0.00017 0.00017 2.13121 A4 1.43181 0.00000 0.00000 0.00120 0.00120 1.43301 A5 1.97810 0.00000 0.00000 0.00013 0.00013 1.97823 A6 1.73045 -0.00014 0.00000 -0.00153 -0.00153 1.72891 A7 2.11023 0.00009 0.00000 -0.00008 -0.00008 2.11015 A8 2.10301 -0.00007 0.00000 -0.00002 -0.00002 2.10299 A9 2.06223 -0.00002 0.00000 0.00003 0.00003 2.06225 A10 2.12246 0.00004 0.00000 0.00006 0.00006 2.12252 A11 2.05101 0.00000 0.00000 -0.00004 -0.00004 2.05098 A12 2.10305 -0.00003 0.00000 -0.00003 -0.00003 2.10302 A13 2.12640 -0.00001 0.00000 -0.00004 -0.00004 2.12636 A14 2.14665 -0.00001 0.00000 -0.00003 -0.00003 2.14662 A15 1.94791 0.00001 0.00000 0.00005 0.00005 1.94796 A16 2.04203 -0.00001 0.00000 -0.00001 -0.00001 2.04202 A17 2.12386 0.00001 0.00000 0.00000 0.00000 2.12386 A18 2.11724 -0.00001 0.00000 0.00001 0.00001 2.11724 A19 2.12246 0.00001 0.00000 0.00002 0.00002 2.12248 A20 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04208 A21 2.11846 -0.00001 0.00000 -0.00001 -0.00001 2.11845 A22 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A23 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A24 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A25 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A26 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A27 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A28 2.12831 0.00019 0.00000 -0.00005 -0.00005 2.12826 A29 2.24710 -0.00001 0.00000 -0.00018 -0.00018 2.24692 D1 -0.39325 -0.00001 0.00000 -0.00113 -0.00113 -0.39438 D2 2.88400 -0.00001 0.00000 -0.00048 -0.00048 2.88352 D3 1.07862 0.00010 0.00000 0.00030 0.00030 1.07892 D4 -1.92732 0.00009 0.00000 0.00095 0.00095 -1.92637 D5 2.90521 0.00002 0.00000 -0.00152 -0.00152 2.90368 D6 -0.10073 0.00002 0.00000 -0.00087 -0.00087 -0.10161 D7 -0.98607 -0.00002 0.00000 -0.00255 -0.00255 -0.98862 D8 1.17141 -0.00003 0.00000 -0.00276 -0.00276 1.16865 D9 3.13484 -0.00001 0.00000 -0.00236 -0.00236 3.13248 D10 -0.00482 0.00003 0.00000 0.00061 0.00061 -0.00422 D11 -3.02315 0.00001 0.00000 0.00063 0.00063 -3.02252 D12 3.00421 0.00003 0.00000 -0.00003 -0.00003 3.00418 D13 -0.01412 0.00001 0.00000 0.00000 0.00000 -0.01412 D14 -0.11340 0.00000 0.00000 -0.00082 -0.00082 -0.11422 D15 3.03927 0.00000 0.00000 -0.00073 -0.00073 3.03854 D16 -3.12300 -0.00001 0.00000 -0.00018 -0.00018 -3.12318 D17 0.02967 -0.00002 0.00000 -0.00009 -0.00009 0.02958 D18 -3.04855 -0.00002 0.00000 0.00026 0.00026 -3.04828 D19 0.49610 0.00001 0.00000 0.00033 0.00033 0.49643 D20 -0.03385 0.00000 0.00000 0.00024 0.00024 -0.03361 D21 -2.77239 0.00003 0.00000 0.00030 0.00030 -2.77209 D22 -0.01014 0.00000 0.00000 0.00012 0.00012 -0.01002 D23 -3.13231 0.00001 0.00000 0.00023 0.00023 -3.13208 D24 -3.02990 -0.00002 0.00000 0.00014 0.00014 -3.02976 D25 0.13111 -0.00002 0.00000 0.00025 0.00025 0.13136 D26 -0.02051 0.00001 0.00000 0.00007 0.00007 -0.02044 D27 3.12319 0.00000 0.00000 -0.00001 -0.00001 3.12318 D28 3.13263 0.00000 0.00000 0.00017 0.00017 3.13280 D29 -0.00686 0.00000 0.00000 0.00009 0.00009 -0.00677 D30 0.02028 -0.00001 0.00000 -0.00015 -0.00015 0.02013 D31 -3.12230 0.00000 0.00000 -0.00003 -0.00003 -3.12233 D32 -3.14158 -0.00002 0.00000 -0.00026 -0.00026 3.14134 D33 -0.00098 -0.00001 0.00000 -0.00015 -0.00015 -0.00113 D34 -0.00491 0.00001 0.00000 0.00005 0.00005 -0.00486 D35 3.13466 0.00001 0.00000 0.00013 0.00013 3.13479 D36 3.13764 0.00000 0.00000 -0.00006 -0.00006 3.13758 D37 -0.00598 0.00000 0.00000 0.00002 0.00002 -0.00596 D38 -1.82368 0.00003 0.00000 0.00342 0.00342 -1.82027 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.005027 0.001800 NO RMS Displacement 0.001018 0.001200 YES Predicted change in Energy=-2.492453D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073535 1.733147 0.891438 2 6 0 -0.871224 0.807287 0.532832 3 6 0 -0.595837 -0.622313 0.633769 4 6 0 0.612136 -1.091908 1.083521 5 1 0 -2.287182 2.298700 -0.196939 6 1 0 0.894229 1.530401 1.569839 7 6 0 -2.108823 1.225790 -0.116042 8 6 0 -1.593139 -1.541762 0.090792 9 1 0 0.851458 -2.147712 1.080001 10 6 0 -2.738316 -1.092920 -0.475888 11 6 0 -3.004956 0.326027 -0.586320 12 1 0 -1.383457 -2.607022 0.178723 13 1 0 -3.489627 -1.780559 -0.864650 14 1 0 -3.936471 0.634514 -1.055511 15 8 0 1.480340 1.160342 -0.525748 16 16 0 1.980942 -0.202368 -0.605551 17 1 0 -0.017256 2.780527 0.628129 18 1 0 1.237362 -0.542749 1.779874 19 8 0 3.242936 -0.717051 -0.179757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370542 0.000000 3 C 2.462244 1.459378 0.000000 4 C 2.882347 2.471954 1.371857 0.000000 5 H 2.660339 2.182158 3.476068 4.641319 0.000000 6 H 1.083915 2.171429 2.780414 2.681899 3.719296 7 C 2.456647 1.458709 2.503364 3.770184 1.090639 8 C 3.760834 2.496917 1.461103 2.459902 3.913265 9 H 3.962549 3.463965 2.149564 1.082595 5.590369 10 C 4.214587 2.848567 2.458257 3.695576 3.432844 11 C 3.693354 2.457015 2.862136 4.228742 2.135008 12 H 4.633342 3.470631 2.183227 2.663948 5.002395 13 H 5.303405 3.937758 3.458441 4.592828 4.304889 14 H 4.591052 3.456648 3.948812 5.314679 2.495359 15 O 2.077407 2.602901 2.972011 2.901061 3.949455 16 S 3.102483 3.232673 2.889993 2.349016 4.963788 17 H 1.083780 2.152213 3.451682 3.949591 2.462815 18 H 2.706199 2.797114 2.163447 1.085077 4.940044 19 O 4.146809 4.444964 3.925172 2.942362 6.298988 6 7 8 9 10 6 H 0.000000 7 C 3.457355 0.000000 8 C 4.220517 2.822774 0.000000 9 H 3.710834 4.644814 2.705876 0.000000 10 C 4.925667 2.429437 1.354259 4.052142 0.000000 11 C 4.615537 1.354175 2.437282 4.875237 1.447999 12 H 4.923548 3.911967 1.089255 2.453184 2.134634 13 H 6.008942 3.391927 2.136951 4.770900 1.090162 14 H 5.570524 2.138342 3.397263 5.935104 2.180726 15 O 2.207250 3.613064 4.138570 3.730569 4.782963 16 S 2.985926 4.359522 3.879811 2.810905 4.804300 17 H 1.811198 2.710286 4.631881 5.024579 4.860721 18 H 2.111825 4.233105 3.444236 1.792945 4.604038 19 O 3.691686 5.693857 4.913346 3.058259 6.000362 11 12 13 14 15 11 C 0.000000 12 H 3.437633 0.000000 13 H 2.179467 2.491509 0.000000 14 H 1.087670 4.306828 2.463469 0.000000 15 O 4.562634 4.784417 5.784836 5.467996 0.000000 16 S 5.013856 4.209113 5.699557 5.993214 1.453943 17 H 4.052877 5.576213 5.923619 4.774962 2.489824 18 H 4.934663 3.700487 5.556087 6.016137 2.876708 19 O 6.347397 5.010390 6.850367 7.357823 2.598280 16 17 18 19 16 S 0.000000 17 H 3.796370 0.000000 18 H 2.521711 3.734266 0.000000 19 O 1.427875 4.849184 2.809424 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042935 1.765664 0.851077 2 6 0 -0.885359 0.815452 0.513803 3 6 0 -0.584630 -0.606442 0.646332 4 6 0 0.631612 -1.044426 1.105592 5 1 0 -2.327757 2.264921 -0.247997 6 1 0 0.867292 1.592645 1.533258 7 6 0 -2.130373 1.197407 -0.143373 8 6 0 -1.565626 -1.555281 0.124627 9 1 0 0.889621 -2.095639 1.125398 10 6 0 -2.718747 -1.139530 -0.451114 11 6 0 -3.010544 0.271658 -0.592903 12 1 0 -1.337058 -2.614436 0.236092 13 1 0 -3.457857 -1.848861 -0.823967 14 1 0 -3.947520 0.553067 -1.068203 15 8 0 1.459266 1.186486 -0.553978 16 16 0 1.983936 -0.168575 -0.603789 17 1 0 -0.066495 2.805150 0.564594 18 1 0 1.247201 -0.468909 1.789128 19 8 0 3.254983 -0.651204 -0.167513 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113755 0.6908589 0.5919454 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3166215853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_ENDO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000291 -0.000003 0.000069 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778324595E-02 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018525 0.000000788 -0.000014504 2 6 -0.000009637 -0.000009466 -0.000000215 3 6 -0.000003786 0.000003015 -0.000003196 4 6 0.000006712 0.000003439 -0.000001099 5 1 -0.000000090 -0.000000066 0.000000038 6 1 -0.000001396 -0.000000229 0.000003436 7 6 0.000003064 0.000000837 0.000002819 8 6 0.000001845 0.000000281 0.000001136 9 1 0.000000303 0.000001081 -0.000000852 10 6 -0.000001391 0.000002027 -0.000000580 11 6 -0.000000755 -0.000002901 -0.000000666 12 1 0.000000016 0.000000046 -0.000000125 13 1 0.000000051 0.000000005 -0.000000015 14 1 0.000000079 0.000000006 0.000000005 15 8 -0.000007940 0.000012760 0.000007234 16 16 -0.000001924 -0.000012416 0.000004137 17 1 -0.000002593 0.000001741 0.000002896 18 1 -0.000000466 -0.000000806 -0.000001064 19 8 -0.000000618 -0.000000141 0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018525 RMS 0.000004879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024487 RMS 0.000005088 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08558 0.00546 0.00737 0.00885 0.01114 Eigenvalues --- 0.01656 0.01877 0.02241 0.02280 0.02431 Eigenvalues --- 0.02586 0.02776 0.03045 0.03252 0.04324 Eigenvalues --- 0.04962 0.06452 0.07045 0.07896 0.08482 Eigenvalues --- 0.10282 0.10724 0.10945 0.11135 0.11213 Eigenvalues --- 0.11419 0.14196 0.14848 0.15033 0.16484 Eigenvalues --- 0.20069 0.23872 0.25838 0.26252 0.26373 Eigenvalues --- 0.26663 0.27399 0.27500 0.27972 0.28061 Eigenvalues --- 0.29296 0.40560 0.41604 0.42515 0.45499 Eigenvalues --- 0.49702 0.62054 0.63727 0.66935 0.70770 Eigenvalues --- 0.87265 Eigenvectors required to have negative eigenvalues: R3 D19 D21 R18 A29 1 0.72567 -0.28820 -0.24508 -0.21508 0.16536 D1 R7 R1 R5 D2 1 0.16396 -0.15480 -0.13798 0.13503 0.13095 RFO step: Lambda0=8.647044691D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008323 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58995 0.00001 0.00000 -0.00001 -0.00001 2.58994 R2 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R3 3.92573 -0.00002 0.00000 0.00020 0.00020 3.92593 R4 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R5 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75784 R6 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R7 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59241 R8 2.76108 0.00000 0.00000 0.00001 0.00001 2.76109 R9 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R10 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R13 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R14 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R15 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R17 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R18 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74754 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A2 1.67302 -0.00001 0.00000 0.00005 0.00005 1.67307 A3 2.13121 0.00000 0.00000 0.00000 0.00000 2.13121 A4 1.43301 0.00000 0.00000 -0.00010 -0.00010 1.43291 A5 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A6 1.72891 0.00001 0.00000 0.00007 0.00007 1.72899 A7 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A8 2.10299 0.00001 0.00000 0.00000 0.00000 2.10298 A9 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A10 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A11 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A12 2.10302 0.00001 0.00000 0.00000 0.00000 2.10302 A13 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A14 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A15 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A17 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A18 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A19 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A20 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A21 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A22 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A23 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A24 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A25 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A26 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A27 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A28 2.12826 -0.00002 0.00000 0.00000 0.00000 2.12826 A29 2.24692 0.00000 0.00000 0.00004 0.00004 2.24696 D1 -0.39438 0.00000 0.00000 0.00004 0.00004 -0.39433 D2 2.88352 0.00000 0.00000 0.00003 0.00003 2.88355 D3 1.07892 -0.00001 0.00000 -0.00005 -0.00005 1.07888 D4 -1.92637 -0.00001 0.00000 -0.00006 -0.00006 -1.92643 D5 2.90368 0.00000 0.00000 0.00007 0.00007 2.90376 D6 -0.10161 0.00000 0.00000 0.00006 0.00006 -0.10155 D7 -0.98862 0.00000 0.00000 0.00022 0.00022 -0.98840 D8 1.16865 0.00000 0.00000 0.00022 0.00022 1.16886 D9 3.13248 0.00000 0.00000 0.00020 0.00020 3.13267 D10 -0.00422 0.00000 0.00000 0.00005 0.00005 -0.00417 D11 -3.02252 0.00000 0.00000 0.00001 0.00001 -3.02250 D12 3.00418 0.00000 0.00000 0.00006 0.00006 3.00424 D13 -0.01412 0.00000 0.00000 0.00003 0.00003 -0.01409 D14 -0.11422 0.00000 0.00000 -0.00001 -0.00001 -0.11422 D15 3.03854 0.00000 0.00000 -0.00001 -0.00001 3.03853 D16 -3.12318 0.00000 0.00000 -0.00002 -0.00002 -3.12320 D17 0.02958 0.00000 0.00000 -0.00002 -0.00002 0.02955 D18 -3.04828 0.00000 0.00000 -0.00001 -0.00001 -3.04829 D19 0.49643 0.00000 0.00000 -0.00016 -0.00016 0.49627 D20 -0.03361 0.00000 0.00000 0.00003 0.00003 -0.03358 D21 -2.77209 0.00000 0.00000 -0.00013 -0.00013 -2.77222 D22 -0.01002 0.00000 0.00000 -0.00002 -0.00002 -0.01003 D23 -3.13208 0.00000 0.00000 -0.00002 -0.00002 -3.13210 D24 -3.02976 0.00000 0.00000 -0.00005 -0.00005 -3.02981 D25 0.13136 0.00000 0.00000 -0.00005 -0.00005 0.13131 D26 -0.02044 0.00000 0.00000 0.00000 0.00000 -0.02044 D27 3.12318 0.00000 0.00000 0.00000 0.00000 3.12318 D28 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D29 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D30 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D31 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12234 D32 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D33 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D34 -0.00486 0.00000 0.00000 0.00001 0.00001 -0.00485 D35 3.13479 0.00000 0.00000 0.00001 0.00001 3.13480 D36 3.13758 0.00000 0.00000 0.00001 0.00001 3.13758 D37 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00595 D38 -1.82027 0.00000 0.00000 -0.00020 -0.00020 -1.82047 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000430 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy= 1.374924D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3705 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0839 -DE/DX = 0.0 ! ! R3 R(1,15) 2.0774 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0838 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4587 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3719 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0826 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0851 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0906 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3542 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3543 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0893 -DE/DX = 0.0 ! ! R15 R(10,11) 1.448 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0902 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0877 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(16,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.0099 -DE/DX = 0.0 ! ! A2 A(2,1,15) 95.857 -DE/DX = 0.0 ! ! A3 A(2,1,17) 122.1093 -DE/DX = 0.0 ! ! A4 A(6,1,15) 82.1056 -DE/DX = 0.0 ! ! A5 A(6,1,17) 113.3444 -DE/DX = 0.0 ! ! A6 A(15,1,17) 99.0595 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9028 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.4922 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.1584 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.6114 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.5123 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.4943 -DE/DX = 0.0 ! ! A13 A(3,4,9) 121.8316 -DE/DX = 0.0 ! ! A14 A(3,4,18) 122.992 -DE/DX = 0.0 ! ! A15 A(9,4,18) 111.61 -DE/DX = 0.0 ! ! A16 A(2,7,5) 116.9992 -DE/DX = 0.0 ! ! A17 A(2,7,11) 121.6885 -DE/DX = 0.0 ! ! A18 A(5,7,11) 121.3092 -DE/DX = 0.0 ! ! A19 A(3,8,10) 121.6094 -DE/DX = 0.0 ! ! A20 A(3,8,12) 117.0024 -DE/DX = 0.0 ! ! A21 A(10,8,12) 121.3785 -DE/DX = 0.0 ! ! A22 A(8,10,11) 120.8243 -DE/DX = 0.0 ! ! A23 A(8,10,13) 121.5295 -DE/DX = 0.0 ! ! A24 A(11,10,13) 117.6461 -DE/DX = 0.0 ! ! A25 A(7,11,10) 120.1829 -DE/DX = 0.0 ! ! A26 A(7,11,14) 121.8776 -DE/DX = 0.0 ! ! A27 A(10,11,14) 117.9394 -DE/DX = 0.0 ! ! A28 A(1,15,16) 121.9403 -DE/DX = 0.0 ! ! A29 A(15,16,19) 128.7391 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -22.5962 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 165.2134 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 61.8177 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -110.3728 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 166.3688 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -5.8217 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -56.6439 -DE/DX = 0.0 ! ! D8 D(6,1,15,16) 66.9585 -DE/DX = 0.0 ! ! D9 D(17,1,15,16) 179.4777 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -0.2417 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -173.1774 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) 172.1266 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) -0.8091 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) -6.5442 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) 174.0955 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) -178.945 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) 1.6947 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -174.6536 -DE/DX = 0.0 ! ! D19 D(2,3,4,18) 28.4434 -DE/DX = 0.0 ! ! D20 D(8,3,4,9) -1.9259 -DE/DX = 0.0 ! ! D21 D(8,3,4,18) -158.8289 -DE/DX = 0.0 ! ! D22 D(2,3,8,10) -0.574 -DE/DX = 0.0 ! ! D23 D(2,3,8,12) -179.4549 -DE/DX = 0.0 ! ! D24 D(4,3,8,10) -173.5926 -DE/DX = 0.0 ! ! D25 D(4,3,8,12) 7.5266 -DE/DX = 0.0 ! ! D26 D(2,7,11,10) -1.1711 -DE/DX = 0.0 ! ! D27 D(2,7,11,14) 178.9449 -DE/DX = 0.0 ! ! D28 D(5,7,11,10) 179.496 -DE/DX = 0.0 ! ! D29 D(5,7,11,14) -0.388 -DE/DX = 0.0 ! ! D30 D(3,8,10,11) 1.1536 -DE/DX = 0.0 ! ! D31 D(3,8,10,13) -178.8966 -DE/DX = 0.0 ! ! D32 D(12,8,10,11) 179.9856 -DE/DX = 0.0 ! ! D33 D(12,8,10,13) -0.0645 -DE/DX = 0.0 ! ! D34 D(8,10,11,7) -0.2783 -DE/DX = 0.0 ! ! D35 D(8,10,11,14) 179.6102 -DE/DX = 0.0 ! ! D36 D(13,10,11,7) 179.77 -DE/DX = 0.0 ! ! D37 D(13,10,11,14) -0.3415 -DE/DX = 0.0 ! ! D38 D(1,15,16,19) -104.2938 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073535 1.733147 0.891438 2 6 0 -0.871224 0.807287 0.532832 3 6 0 -0.595837 -0.622313 0.633769 4 6 0 0.612136 -1.091908 1.083521 5 1 0 -2.287182 2.298700 -0.196939 6 1 0 0.894229 1.530401 1.569839 7 6 0 -2.108823 1.225790 -0.116042 8 6 0 -1.593139 -1.541762 0.090792 9 1 0 0.851458 -2.147712 1.080001 10 6 0 -2.738316 -1.092920 -0.475888 11 6 0 -3.004956 0.326027 -0.586320 12 1 0 -1.383457 -2.607022 0.178723 13 1 0 -3.489627 -1.780559 -0.864650 14 1 0 -3.936471 0.634514 -1.055511 15 8 0 1.480340 1.160342 -0.525748 16 16 0 1.980942 -0.202368 -0.605551 17 1 0 -0.017256 2.780527 0.628129 18 1 0 1.237362 -0.542749 1.779874 19 8 0 3.242936 -0.717051 -0.179757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370542 0.000000 3 C 2.462244 1.459378 0.000000 4 C 2.882347 2.471954 1.371857 0.000000 5 H 2.660339 2.182158 3.476068 4.641319 0.000000 6 H 1.083915 2.171429 2.780414 2.681899 3.719296 7 C 2.456647 1.458709 2.503364 3.770184 1.090639 8 C 3.760834 2.496917 1.461103 2.459902 3.913265 9 H 3.962549 3.463965 2.149564 1.082595 5.590369 10 C 4.214587 2.848567 2.458257 3.695576 3.432844 11 C 3.693354 2.457015 2.862136 4.228742 2.135008 12 H 4.633342 3.470631 2.183227 2.663948 5.002395 13 H 5.303405 3.937758 3.458441 4.592828 4.304889 14 H 4.591052 3.456648 3.948812 5.314679 2.495359 15 O 2.077407 2.602901 2.972011 2.901061 3.949455 16 S 3.102483 3.232673 2.889993 2.349016 4.963788 17 H 1.083780 2.152213 3.451682 3.949591 2.462815 18 H 2.706199 2.797114 2.163447 1.085077 4.940044 19 O 4.146809 4.444964 3.925172 2.942362 6.298988 6 7 8 9 10 6 H 0.000000 7 C 3.457355 0.000000 8 C 4.220517 2.822774 0.000000 9 H 3.710834 4.644814 2.705876 0.000000 10 C 4.925667 2.429437 1.354259 4.052142 0.000000 11 C 4.615537 1.354175 2.437282 4.875237 1.447999 12 H 4.923548 3.911967 1.089255 2.453184 2.134634 13 H 6.008942 3.391927 2.136951 4.770900 1.090162 14 H 5.570524 2.138342 3.397263 5.935104 2.180726 15 O 2.207250 3.613064 4.138570 3.730569 4.782963 16 S 2.985926 4.359522 3.879811 2.810905 4.804300 17 H 1.811198 2.710286 4.631881 5.024579 4.860721 18 H 2.111825 4.233105 3.444236 1.792945 4.604038 19 O 3.691686 5.693857 4.913346 3.058259 6.000362 11 12 13 14 15 11 C 0.000000 12 H 3.437633 0.000000 13 H 2.179467 2.491509 0.000000 14 H 1.087670 4.306828 2.463469 0.000000 15 O 4.562634 4.784417 5.784836 5.467996 0.000000 16 S 5.013856 4.209113 5.699557 5.993214 1.453943 17 H 4.052877 5.576213 5.923619 4.774962 2.489824 18 H 4.934663 3.700487 5.556087 6.016137 2.876708 19 O 6.347397 5.010390 6.850367 7.357823 2.598280 16 17 18 19 16 S 0.000000 17 H 3.796370 0.000000 18 H 2.521711 3.734266 0.000000 19 O 1.427875 4.849184 2.809424 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042935 1.765664 0.851077 2 6 0 -0.885359 0.815452 0.513803 3 6 0 -0.584630 -0.606442 0.646332 4 6 0 0.631612 -1.044426 1.105592 5 1 0 -2.327757 2.264921 -0.247997 6 1 0 0.867292 1.592645 1.533258 7 6 0 -2.130373 1.197407 -0.143373 8 6 0 -1.565626 -1.555281 0.124627 9 1 0 0.889621 -2.095639 1.125398 10 6 0 -2.718747 -1.139530 -0.451114 11 6 0 -3.010544 0.271658 -0.592903 12 1 0 -1.337058 -2.614436 0.236092 13 1 0 -3.457857 -1.848861 -0.823967 14 1 0 -3.947520 0.553067 -1.068203 15 8 0 1.459266 1.186486 -0.553978 16 16 0 1.983936 -0.168575 -0.603789 17 1 0 -0.066495 2.805150 0.564594 18 1 0 1.247201 -0.468909 1.789128 19 8 0 3.254983 -0.651204 -0.167513 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113755 0.6908589 0.5919454 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.089120 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142571 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795476 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.543476 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856679 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852408 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.069768 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.259802 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.823307 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.055095 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.221148 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839413 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845513 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638809 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801844 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852235 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821415 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.633191 Mulliken charges: 1 1 C -0.089120 2 C -0.142571 3 C 0.204524 4 C -0.543476 5 H 0.143321 6 H 0.147592 7 C -0.069768 8 C -0.259802 9 H 0.176693 10 C -0.055095 11 C -0.221148 12 H 0.160587 13 H 0.141272 14 H 0.154487 15 O -0.638809 16 S 1.198156 17 H 0.147765 18 H 0.178585 19 O -0.633191 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.206237 2 C -0.142571 3 C 0.204524 4 C -0.188199 7 C 0.073553 8 C -0.099215 10 C 0.086177 11 C -0.066661 15 O -0.638809 16 S 1.198156 19 O -0.633191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166215853D+02 E-N=-6.031500359313D+02 KE=-3.430472281250D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FTS|RPM6|ZDO|C8H8O2S1|ZW4415|12-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.0735353054,1.7331473785,0.89 14381257|C,-0.8712244205,0.8072872083,0.5328315704|C,-0.595836576,-0.6 223133648,0.6337687542|C,0.6121357635,-1.0919076444,1.083520767|H,-2.2 871818932,2.2987004945,-0.1969392236|H,0.8942290515,1.5304009181,1.569 8388345|C,-2.1088227563,1.2257898663,-0.116042106|C,-1.5931390432,-1.5 4176241,0.0907920001|H,0.8514581337,-2.1477123654,1.0800010344|C,-2.73 83160372,-1.0929195462,-0.4758879809|C,-3.0049558944,0.3260266287,-0.5 863199938|H,-1.3834571531,-2.6070219124,0.1787229301|H,-3.4896269468,- 1.7805593252,-0.8646503539|H,-3.9364708583,0.6345143566,-1.0555111337| O,1.4803399962,1.1603424757,-0.5257477255|S,1.980942286,-0.2023677695, -0.6055514409|H,-0.0172562799,2.7805271955,0.6281293715|H,1.2373615454 ,-0.5427485242,1.7798743751|O,3.2429357771,-0.7170506603,-0.1797568047 ||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=4.043e-009|RMS F=4.879e-006|Dipole=-1.1055384,0.2426238,-0.1449849|PG=C01 [X(C8H8O2S1 )]||@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 14:48:06 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_ENDO_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0735353054,1.7331473785,0.8914381257 C,0,-0.8712244205,0.8072872083,0.5328315704 C,0,-0.595836576,-0.6223133648,0.6337687542 C,0,0.6121357635,-1.0919076444,1.083520767 H,0,-2.2871818932,2.2987004945,-0.1969392236 H,0,0.8942290515,1.5304009181,1.5698388345 C,0,-2.1088227563,1.2257898663,-0.116042106 C,0,-1.5931390432,-1.54176241,0.0907920001 H,0,0.8514581337,-2.1477123654,1.0800010344 C,0,-2.7383160372,-1.0929195462,-0.4758879809 C,0,-3.0049558944,0.3260266287,-0.5863199938 H,0,-1.3834571531,-2.6070219124,0.1787229301 H,0,-3.4896269468,-1.7805593252,-0.8646503539 H,0,-3.9364708583,0.6345143566,-1.0555111337 O,0,1.4803399962,1.1603424757,-0.5257477255 S,0,1.980942286,-0.2023677695,-0.6055514409 H,0,-0.0172562799,2.7805271955,0.6281293715 H,0,1.2373615454,-0.5427485242,1.7798743751 O,0,3.2429357771,-0.7170506603,-0.1797568047 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3705 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0839 calculate D2E/DX2 analytically ! ! R3 R(1,15) 2.0774 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0838 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4594 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4587 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0826 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0851 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3542 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3543 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0893 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.448 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0902 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0877 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 124.0099 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 95.857 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 122.1093 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 82.1056 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 113.3444 calculate D2E/DX2 analytically ! ! A6 A(15,1,17) 99.0595 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.9028 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.4922 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.1584 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.6114 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.5123 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 120.4943 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 121.8316 calculate D2E/DX2 analytically ! ! A14 A(3,4,18) 122.992 calculate D2E/DX2 analytically ! ! A15 A(9,4,18) 111.61 calculate D2E/DX2 analytically ! ! A16 A(2,7,5) 116.9992 calculate D2E/DX2 analytically ! ! A17 A(2,7,11) 121.6885 calculate D2E/DX2 analytically ! ! A18 A(5,7,11) 121.3092 calculate D2E/DX2 analytically ! ! A19 A(3,8,10) 121.6094 calculate D2E/DX2 analytically ! ! A20 A(3,8,12) 117.0024 calculate D2E/DX2 analytically ! ! A21 A(10,8,12) 121.3785 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 120.8243 calculate D2E/DX2 analytically ! ! A23 A(8,10,13) 121.5295 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 117.6461 calculate D2E/DX2 analytically ! ! A25 A(7,11,10) 120.1829 calculate D2E/DX2 analytically ! ! A26 A(7,11,14) 121.8776 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 117.9394 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 121.9403 calculate D2E/DX2 analytically ! ! A29 A(15,16,19) 128.7391 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -22.5962 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 165.2134 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 61.8177 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -110.3728 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 166.3688 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,7) -5.8217 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -56.6439 calculate D2E/DX2 analytically ! ! D8 D(6,1,15,16) 66.9585 calculate D2E/DX2 analytically ! ! D9 D(17,1,15,16) 179.4777 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -0.2417 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -173.1774 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) 172.1266 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) -0.8091 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,5) -6.5442 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,11) 174.0955 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,5) -178.945 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,11) 1.6947 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) -174.6536 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,18) 28.4434 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,9) -1.9259 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,18) -158.8289 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,10) -0.574 calculate D2E/DX2 analytically ! ! D23 D(2,3,8,12) -179.4549 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,10) -173.5926 calculate D2E/DX2 analytically ! ! D25 D(4,3,8,12) 7.5266 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,10) -1.1711 calculate D2E/DX2 analytically ! ! D27 D(2,7,11,14) 178.9449 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,10) 179.496 calculate D2E/DX2 analytically ! ! D29 D(5,7,11,14) -0.388 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,11) 1.1536 calculate D2E/DX2 analytically ! ! D31 D(3,8,10,13) -178.8966 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,11) 179.9856 calculate D2E/DX2 analytically ! ! D33 D(12,8,10,13) -0.0645 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,7) -0.2783 calculate D2E/DX2 analytically ! ! D35 D(8,10,11,14) 179.6102 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,7) 179.77 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,14) -0.3415 calculate D2E/DX2 analytically ! ! D38 D(1,15,16,19) -104.2938 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073535 1.733147 0.891438 2 6 0 -0.871224 0.807287 0.532832 3 6 0 -0.595837 -0.622313 0.633769 4 6 0 0.612136 -1.091908 1.083521 5 1 0 -2.287182 2.298700 -0.196939 6 1 0 0.894229 1.530401 1.569839 7 6 0 -2.108823 1.225790 -0.116042 8 6 0 -1.593139 -1.541762 0.090792 9 1 0 0.851458 -2.147712 1.080001 10 6 0 -2.738316 -1.092920 -0.475888 11 6 0 -3.004956 0.326027 -0.586320 12 1 0 -1.383457 -2.607022 0.178723 13 1 0 -3.489627 -1.780559 -0.864650 14 1 0 -3.936471 0.634514 -1.055511 15 8 0 1.480340 1.160342 -0.525748 16 16 0 1.980942 -0.202368 -0.605551 17 1 0 -0.017256 2.780527 0.628129 18 1 0 1.237362 -0.542749 1.779874 19 8 0 3.242936 -0.717051 -0.179757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370542 0.000000 3 C 2.462244 1.459378 0.000000 4 C 2.882347 2.471954 1.371857 0.000000 5 H 2.660339 2.182158 3.476068 4.641319 0.000000 6 H 1.083915 2.171429 2.780414 2.681899 3.719296 7 C 2.456647 1.458709 2.503364 3.770184 1.090639 8 C 3.760834 2.496917 1.461103 2.459902 3.913265 9 H 3.962549 3.463965 2.149564 1.082595 5.590369 10 C 4.214587 2.848567 2.458257 3.695576 3.432844 11 C 3.693354 2.457015 2.862136 4.228742 2.135008 12 H 4.633342 3.470631 2.183227 2.663948 5.002395 13 H 5.303405 3.937758 3.458441 4.592828 4.304889 14 H 4.591052 3.456648 3.948812 5.314679 2.495359 15 O 2.077407 2.602901 2.972011 2.901061 3.949455 16 S 3.102483 3.232673 2.889993 2.349016 4.963788 17 H 1.083780 2.152213 3.451682 3.949591 2.462815 18 H 2.706199 2.797114 2.163447 1.085077 4.940044 19 O 4.146809 4.444964 3.925172 2.942362 6.298988 6 7 8 9 10 6 H 0.000000 7 C 3.457355 0.000000 8 C 4.220517 2.822774 0.000000 9 H 3.710834 4.644814 2.705876 0.000000 10 C 4.925667 2.429437 1.354259 4.052142 0.000000 11 C 4.615537 1.354175 2.437282 4.875237 1.447999 12 H 4.923548 3.911967 1.089255 2.453184 2.134634 13 H 6.008942 3.391927 2.136951 4.770900 1.090162 14 H 5.570524 2.138342 3.397263 5.935104 2.180726 15 O 2.207250 3.613064 4.138570 3.730569 4.782963 16 S 2.985926 4.359522 3.879811 2.810905 4.804300 17 H 1.811198 2.710286 4.631881 5.024579 4.860721 18 H 2.111825 4.233105 3.444236 1.792945 4.604038 19 O 3.691686 5.693857 4.913346 3.058259 6.000362 11 12 13 14 15 11 C 0.000000 12 H 3.437633 0.000000 13 H 2.179467 2.491509 0.000000 14 H 1.087670 4.306828 2.463469 0.000000 15 O 4.562634 4.784417 5.784836 5.467996 0.000000 16 S 5.013856 4.209113 5.699557 5.993214 1.453943 17 H 4.052877 5.576213 5.923619 4.774962 2.489824 18 H 4.934663 3.700487 5.556087 6.016137 2.876708 19 O 6.347397 5.010390 6.850367 7.357823 2.598280 16 17 18 19 16 S 0.000000 17 H 3.796370 0.000000 18 H 2.521711 3.734266 0.000000 19 O 1.427875 4.849184 2.809424 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042935 1.765664 0.851077 2 6 0 -0.885359 0.815452 0.513803 3 6 0 -0.584630 -0.606442 0.646332 4 6 0 0.631612 -1.044426 1.105592 5 1 0 -2.327757 2.264921 -0.247997 6 1 0 0.867292 1.592645 1.533258 7 6 0 -2.130373 1.197407 -0.143373 8 6 0 -1.565626 -1.555281 0.124627 9 1 0 0.889621 -2.095639 1.125398 10 6 0 -2.718747 -1.139530 -0.451114 11 6 0 -3.010544 0.271658 -0.592903 12 1 0 -1.337058 -2.614436 0.236092 13 1 0 -3.457857 -1.848861 -0.823967 14 1 0 -3.947520 0.553067 -1.068203 15 8 0 1.459266 1.186486 -0.553978 16 16 0 1.983936 -0.168575 -0.603789 17 1 0 -0.066495 2.805150 0.564594 18 1 0 1.247201 -0.468909 1.789128 19 8 0 3.254983 -0.651204 -0.167513 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113755 0.6908589 0.5919454 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3166215853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_ENDO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778324993E-02 A.U. after 2 cycles NFock= 1 Conv=0.37D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.089120 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142571 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795476 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.543476 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856679 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852408 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.069768 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.259802 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.823307 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.055095 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.221148 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839413 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845513 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638809 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801844 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852235 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821415 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.633191 Mulliken charges: 1 1 C -0.089120 2 C -0.142571 3 C 0.204524 4 C -0.543476 5 H 0.143321 6 H 0.147592 7 C -0.069768 8 C -0.259802 9 H 0.176693 10 C -0.055095 11 C -0.221148 12 H 0.160587 13 H 0.141272 14 H 0.154487 15 O -0.638809 16 S 1.198156 17 H 0.147765 18 H 0.178585 19 O -0.633191 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.206237 2 C -0.142571 3 C 0.204524 4 C -0.188199 7 C 0.073553 8 C -0.099215 10 C 0.086177 11 C -0.066661 15 O -0.638809 16 S 1.198156 19 O -0.633191 APT charges: 1 1 C 0.039430 2 C -0.430178 3 C 0.488963 4 C -0.885610 5 H 0.161255 6 H 0.129416 7 C 0.039201 8 C -0.407818 9 H 0.227718 10 C 0.118611 11 C -0.439012 12 H 0.183926 13 H 0.172897 14 H 0.201006 15 O -0.536314 16 S 1.399860 17 H 0.185734 18 H 0.186822 19 O -0.835924 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.354580 2 C -0.430178 3 C 0.488963 4 C -0.471070 7 C 0.200456 8 C -0.223892 10 C 0.291509 11 C -0.238006 15 O -0.536314 16 S 1.399860 19 O -0.835924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166215853D+02 E-N=-6.031500359324D+02 KE=-3.430472281176D+01 Exact polarizability: 159.978 -11.122 117.254 17.450 0.062 47.191 Approx polarizability: 127.269 -14.941 106.598 18.808 -1.834 37.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.7808 -1.4244 -0.4295 -0.1232 0.3575 0.5407 Low frequencies --- 1.3236 66.1131 96.0156 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2713753 37.4150564 41.2725783 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.7808 66.1131 96.0156 Red. masses -- 7.2555 7.5121 5.8483 Frc consts -- 0.5290 0.0193 0.0318 IR Inten -- 33.3696 3.0373 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.10 -0.29 -0.03 0.04 0.10 0.04 0.05 0.03 2 6 0.02 -0.06 -0.06 0.01 0.01 0.03 0.02 0.04 0.13 3 6 0.00 0.02 -0.06 0.01 0.03 0.12 0.06 0.05 0.09 4 6 0.20 0.08 -0.27 0.02 0.07 0.13 0.04 0.07 0.15 5 1 0.05 -0.01 0.02 0.12 -0.04 -0.27 -0.11 0.03 0.33 6 1 -0.02 -0.04 0.14 -0.12 0.06 0.21 0.12 0.07 -0.06 7 6 0.05 -0.01 0.01 0.10 -0.03 -0.16 -0.01 0.03 0.17 8 6 0.02 0.02 0.02 0.04 -0.01 0.14 0.18 0.04 -0.12 9 1 0.14 0.06 -0.26 0.04 0.07 0.18 0.06 0.07 0.18 10 6 -0.01 0.02 0.01 0.11 -0.05 -0.03 0.22 0.02 -0.22 11 6 0.01 -0.01 0.02 0.16 -0.06 -0.21 0.11 0.02 -0.03 12 1 0.00 0.02 0.03 0.00 -0.01 0.29 0.24 0.04 -0.21 13 1 0.00 0.00 0.03 0.14 -0.08 -0.04 0.34 0.01 -0.43 14 1 0.00 0.03 0.05 0.23 -0.09 -0.38 0.11 0.00 -0.04 15 8 -0.23 0.06 0.24 0.04 0.11 0.24 -0.18 -0.11 -0.17 16 16 -0.12 -0.04 0.11 -0.13 0.06 0.00 -0.13 -0.10 0.00 17 1 0.39 -0.14 -0.47 -0.01 0.03 0.07 0.01 0.05 0.02 18 1 -0.04 -0.06 0.07 0.03 0.11 0.08 0.01 0.09 0.17 19 8 -0.02 0.05 0.02 -0.12 -0.22 -0.34 -0.09 0.04 0.03 4 5 6 A A A Frequencies -- 107.7862 158.3604 218.3087 Red. masses -- 4.9989 13.1319 5.5492 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9393 6.9541 38.8482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.10 -0.12 0.07 -0.03 0.05 0.18 -0.11 -0.22 2 6 -0.06 0.06 -0.06 0.11 -0.03 -0.01 0.09 -0.09 -0.07 3 6 0.03 0.08 -0.08 0.10 -0.04 -0.05 -0.05 -0.10 0.06 4 6 0.03 0.14 -0.02 0.11 -0.04 -0.13 -0.18 -0.13 0.32 5 1 -0.29 -0.02 0.22 0.12 -0.04 -0.06 0.09 -0.02 0.07 6 1 -0.06 0.16 -0.12 0.11 -0.06 0.00 0.12 -0.06 -0.13 7 6 -0.17 -0.01 0.11 0.11 -0.04 -0.02 0.06 -0.03 0.03 8 6 0.13 0.02 -0.16 0.07 -0.05 0.03 -0.03 -0.05 -0.09 9 1 0.07 0.15 0.02 0.16 -0.04 -0.20 -0.17 -0.13 0.37 10 6 0.04 -0.05 -0.04 0.05 -0.05 0.08 -0.02 0.01 -0.06 11 6 -0.14 -0.07 0.16 0.09 -0.05 0.04 -0.03 0.02 0.10 12 1 0.27 0.04 -0.32 0.07 -0.05 0.05 -0.03 -0.06 -0.21 13 1 0.11 -0.09 -0.08 0.00 -0.05 0.16 -0.01 0.05 -0.16 14 1 -0.24 -0.12 0.33 0.08 -0.04 0.04 -0.08 0.08 0.25 15 8 0.16 0.04 0.10 0.12 0.22 -0.12 0.04 0.13 -0.09 16 16 0.03 -0.01 0.06 -0.11 0.14 -0.18 -0.01 0.13 0.06 17 1 -0.11 0.09 -0.17 0.04 -0.01 0.13 0.22 -0.13 -0.33 18 1 -0.06 0.17 0.05 0.17 -0.08 -0.15 -0.15 -0.08 0.22 19 8 -0.03 -0.25 -0.04 -0.47 -0.23 0.49 -0.04 0.00 -0.08 7 8 9 A A A Frequencies -- 239.2876 291.8214 304.0115 Red. masses -- 3.7029 10.5491 10.8843 Frc consts -- 0.1249 0.5293 0.5927 IR Inten -- 8.2959 42.1474 109.5383 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 2 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 3 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 4 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 5 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 6 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.14 -0.24 7 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 8 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 9 1 0.00 0.00 -0.16 -0.11 0.08 0.43 -0.03 -0.15 -0.34 10 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 11 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 12 1 -0.22 0.00 0.38 0.04 0.00 -0.04 -0.10 -0.03 0.16 13 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 14 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 15 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 16 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 17 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 18 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 19 8 0.02 -0.06 0.03 0.00 0.31 0.11 0.01 0.22 -0.09 10 11 12 A A A Frequencies -- 348.0502 419.6492 436.5635 Red. masses -- 2.7380 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6228 4.4569 8.3238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.21 -0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 2 6 0.06 0.02 0.02 0.00 0.15 -0.06 -0.08 0.07 0.14 3 6 0.05 0.01 0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 -0.03 -0.24 -0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 5 1 0.05 -0.01 -0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 6 1 -0.06 0.48 -0.10 0.04 -0.28 0.13 0.11 -0.07 -0.06 7 6 0.04 -0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 8 6 0.03 0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 9 1 -0.21 -0.29 -0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 10 6 0.03 0.01 0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 11 6 0.02 0.01 0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.13 12 1 0.04 0.03 -0.03 0.12 0.06 0.14 0.23 0.04 -0.29 13 1 0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 14 1 0.01 0.01 0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 15 8 -0.05 -0.04 0.10 -0.01 0.00 -0.03 0.02 0.01 0.00 16 16 0.00 0.01 -0.02 0.00 0.01 0.01 0.01 0.00 -0.01 17 1 -0.29 0.14 -0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 18 1 0.14 -0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 19 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 448.2752 489.4007 558.2163 Red. masses -- 2.8239 4.8024 6.7800 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6054 0.5121 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.02 0.08 0.20 0.04 -0.12 -0.08 -0.09 2 6 -0.10 -0.03 0.19 0.15 0.07 0.10 -0.16 -0.02 -0.06 3 6 -0.09 -0.02 0.22 -0.18 -0.02 -0.08 -0.15 -0.05 -0.05 4 6 0.05 0.04 -0.07 -0.14 0.15 -0.09 -0.15 0.00 -0.09 5 1 0.30 -0.01 -0.52 0.11 -0.08 -0.03 -0.01 0.33 -0.05 6 1 -0.07 0.08 0.05 0.15 0.41 0.00 -0.14 -0.10 -0.08 7 6 0.07 -0.02 -0.14 0.18 -0.06 0.07 -0.03 0.35 -0.02 8 6 0.02 0.02 -0.06 -0.13 -0.14 -0.06 0.12 -0.33 0.05 9 1 0.14 0.05 -0.26 0.03 0.20 0.05 -0.13 0.00 -0.11 10 6 0.00 0.02 -0.02 -0.12 -0.16 -0.08 0.25 0.04 0.13 11 6 -0.07 0.01 0.08 0.17 -0.08 0.11 0.24 0.08 0.12 12 1 0.16 0.01 -0.39 -0.03 -0.11 -0.03 0.13 -0.31 0.00 13 1 0.11 0.02 -0.24 -0.18 -0.03 -0.17 0.10 0.22 0.05 14 1 -0.08 0.03 0.12 0.18 0.08 0.14 0.18 -0.17 0.07 15 8 0.04 0.02 -0.04 -0.02 -0.02 0.01 0.00 -0.01 0.01 16 16 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 17 1 0.05 -0.09 -0.29 -0.11 0.16 -0.07 -0.07 -0.09 -0.12 18 1 0.05 -0.02 -0.01 -0.28 0.36 -0.13 -0.15 0.01 -0.10 19 8 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 16 17 18 A A A Frequencies -- 707.5670 712.6975 747.5128 Red. masses -- 1.4231 1.7249 1.1258 Frc consts -- 0.4198 0.5162 0.3706 IR Inten -- 21.3508 0.7181 7.5475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 2 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 3 6 -0.05 -0.01 0.10 -0.07 -0.01 0.16 0.03 0.00 -0.05 4 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 5 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 6 1 -0.40 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 7 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 8 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 9 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 10 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 11 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 12 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 13 1 -0.08 0.01 0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 14 1 -0.02 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 15 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 18 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.7911 822.3799 855.4528 Red. masses -- 1.2855 5.2305 2.8849 Frc consts -- 0.5016 2.0842 1.2439 IR Inten -- 51.6956 5.3849 28.6724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 2 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 5 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 6 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 7 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 8 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 9 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 10 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 11 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 12 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 13 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 14 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 15 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 16 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 17 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 18 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 22 23 24 A A A Frequencies -- 893.3386 897.8424 945.4783 Red. masses -- 4.4578 1.6002 1.5382 Frc consts -- 2.0960 0.7600 0.8101 IR Inten -- 84.3407 16.2894 6.3010 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.11 0.02 0.00 -0.03 0.00 0.06 -0.04 0.06 2 6 -0.04 0.06 0.05 -0.03 0.00 0.06 0.02 0.00 0.01 3 6 0.02 -0.05 0.00 0.04 0.01 -0.08 0.03 0.02 -0.02 4 6 0.10 -0.08 0.04 -0.02 -0.01 0.00 0.05 0.11 0.05 5 1 -0.25 0.07 0.09 -0.22 0.00 0.42 -0.10 0.04 0.12 6 1 -0.05 0.10 0.16 0.08 0.04 -0.08 0.17 0.38 -0.02 7 6 -0.06 0.09 -0.07 0.04 0.00 -0.07 -0.03 0.04 -0.05 8 6 -0.06 -0.12 0.03 -0.04 0.04 0.11 -0.02 -0.10 -0.03 9 1 0.03 -0.09 0.35 0.10 0.02 -0.02 -0.42 -0.05 -0.18 10 6 -0.04 -0.01 0.00 -0.03 0.00 0.07 -0.03 -0.02 0.01 11 6 -0.01 0.00 -0.07 0.04 0.00 -0.06 -0.04 0.02 0.00 12 1 0.03 -0.13 -0.33 0.31 0.04 -0.53 -0.08 -0.09 0.02 13 1 -0.08 0.06 -0.08 0.20 -0.03 -0.33 -0.02 0.06 -0.18 14 1 -0.21 -0.10 0.26 -0.16 -0.01 0.32 -0.01 -0.03 -0.11 15 8 -0.10 0.29 -0.03 0.02 -0.05 0.01 0.01 -0.02 0.00 16 16 -0.01 -0.09 -0.05 0.00 0.02 0.01 0.00 0.01 0.00 17 1 -0.05 0.17 0.30 -0.03 -0.06 -0.10 -0.23 -0.12 -0.20 18 1 -0.14 -0.12 0.31 -0.15 0.07 0.06 0.46 -0.40 0.05 19 8 0.19 -0.09 0.06 -0.04 0.02 -0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 955.6366 962.5815 985.6938 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0118 1.4696 3.7766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 -0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 2 6 -0.03 0.01 0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 3 6 0.03 0.01 -0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.02 0.08 0.03 0.00 0.01 0.00 0.01 0.01 0.00 5 1 0.21 -0.06 -0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.27 6 1 -0.21 -0.45 0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 7 6 0.03 -0.08 0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 8 6 -0.04 -0.08 0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 9 1 -0.31 -0.04 -0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 10 6 0.00 0.02 -0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 11 6 0.03 0.02 -0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 12 1 0.04 -0.08 -0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 13 1 -0.10 0.11 0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 14 1 -0.10 0.15 0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 15 8 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.34 0.14 0.21 0.20 0.10 0.17 0.04 0.01 0.01 18 1 0.26 -0.27 0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 19 8 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1040.5412 1058.0270 1106.3713 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.4920 19.8801 4.0106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.08 -0.01 -0.09 0.01 -0.01 0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 3 6 0.02 0.00 -0.04 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 -0.08 -0.01 0.09 -0.02 -0.01 0.03 0.00 0.02 0.01 5 1 0.04 -0.01 -0.01 -0.03 0.01 0.02 -0.49 -0.18 -0.27 6 1 0.07 -0.02 -0.10 -0.43 0.16 0.56 0.02 0.05 0.01 7 6 0.01 -0.01 0.01 -0.01 0.02 -0.01 -0.01 -0.06 0.00 8 6 -0.01 0.01 0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 9 1 0.31 0.08 -0.54 0.11 0.02 -0.13 -0.05 0.00 -0.05 10 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.16 0.02 11 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.05 12 1 0.07 0.02 -0.07 0.01 0.00 0.01 -0.53 -0.07 -0.28 13 1 0.01 -0.02 0.03 0.00 -0.01 0.00 -0.07 0.29 -0.03 14 1 0.01 0.02 0.00 -0.01 -0.04 -0.02 0.04 -0.34 0.02 15 8 -0.03 0.05 0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 16 16 -0.03 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 1 0.06 -0.04 -0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 18 1 0.43 0.20 -0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 19 8 0.07 -0.03 0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9201 1178.5215 1194.4453 Red. masses -- 1.3701 11.5426 1.0587 Frc consts -- 1.0992 9.4456 0.8900 IR Inten -- 11.9934 266.7689 1.8197 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.01 -0.04 0.05 0.06 -0.01 0.00 0.00 2 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 0.03 -0.03 0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 0.01 0.04 0.01 4 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 5 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 0.27 0.05 0.14 6 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 -0.04 -0.01 7 6 0.01 -0.07 0.01 0.00 0.04 0.00 -0.01 -0.01 -0.01 8 6 0.01 -0.07 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 9 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 0.02 0.01 0.00 10 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.29 0.02 0.15 -0.11 -0.02 -0.07 0.24 0.08 0.12 13 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 -0.36 0.48 -0.18 14 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 -0.14 -0.63 -0.08 15 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 16 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 17 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 0.03 0.00 0.01 18 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 -0.03 0.03 -0.01 19 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4444 1301.9197 1322.5802 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2397 IR Inten -- 1.0049 27.1097 23.0341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 2 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 3 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 4 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 5 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 6 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 7 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 8 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 9 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 10 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 11 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 12 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 13 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 14 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 18 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.6754 1382.1715 1448.0937 Red. masses -- 1.9050 1.9547 6.5206 Frc consts -- 2.0750 2.2001 8.0562 IR Inten -- 7.2001 14.5441 16.7483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 2 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 5 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 6 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 7 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 8 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 9 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 10 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 11 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 12 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 13 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 14 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 15 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 18 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1572.6704 1651.0551 1658.7774 Red. masses -- 8.3345 9.6258 9.8553 Frc consts -- 12.1451 15.4601 15.9770 IR Inten -- 140.3686 98.5138 18.0575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 -0.08 -0.08 -0.03 2 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 0.06 0.09 0.02 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 0.21 -0.05 0.09 4 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 -0.18 0.06 -0.08 5 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 0.01 0.18 0.00 6 1 -0.22 0.06 0.05 0.19 -0.07 0.08 -0.06 0.02 -0.03 7 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 0.25 0.26 0.13 8 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 0.32 -0.13 0.16 9 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 0.09 0.03 10 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 -0.35 0.24 -0.17 11 6 0.07 0.07 0.03 0.10 0.12 0.05 -0.20 -0.37 -0.10 12 1 0.21 0.11 0.09 0.11 0.02 0.05 0.09 -0.16 0.03 13 1 0.09 -0.02 0.04 0.05 -0.10 0.02 -0.19 -0.03 -0.10 14 1 0.07 0.08 0.03 0.06 -0.09 0.03 -0.17 -0.10 -0.09 15 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 16 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 -0.05 0.02 18 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 -0.10 -0.07 -0.04 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.2651 2707.7581 2709.9200 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0369 4.7355 4.7331 IR Inten -- 48.6940 34.7687 63.6614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 -0.05 0.05 -0.05 0.01 -0.01 0.01 2 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.02 -0.01 0.01 0.00 0.01 0.01 0.03 0.07 0.04 5 1 0.11 -0.14 0.05 -0.01 0.05 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.01 0.59 -0.08 0.49 -0.08 0.01 -0.07 7 6 -0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.02 0.00 0.02 -0.08 0.00 0.16 -0.52 0.03 10 6 -0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 -0.18 -0.02 0.00 0.01 0.00 -0.01 0.05 -0.01 13 1 0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 14 1 0.09 -0.25 0.04 0.01 0.00 0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.02 0.00 0.03 -0.59 0.14 0.00 0.09 -0.02 18 1 0.02 -0.01 -0.01 -0.07 -0.06 -0.07 -0.49 -0.40 -0.53 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.8972 2746.8365 2756.4947 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5683 50.1989 71.8211 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 -0.01 5 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 6 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 7 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 8 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 9 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 10 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 11 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 12 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 13 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 14 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 18 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.2226 2765.5642 2776.0002 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1344 209.5196 111.9369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 5 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 6 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 7 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 9 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 10 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 11 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 12 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 13 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 14 1 0.18 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.07 0.69 -0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 18 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.267152612.315133048.83071 X 0.99981 0.00227 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01138 0.69086 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.0 (Joules/Mol) 82.76792 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.14 155.08 227.85 314.10 (Kelvin) 344.28 419.87 437.40 500.77 603.78 628.12 644.97 704.14 803.15 1018.03 1025.41 1075.50 1170.86 1183.22 1230.80 1285.31 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.26 1591.82 1678.94 1695.63 1718.54 1829.32 1873.17 1902.90 1956.27 1988.63 2083.48 2262.72 2375.50 2386.61 2495.22 3895.86 3898.97 3947.85 3952.08 3965.98 3972.78 3979.03 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.261 27.865 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856330D-44 -44.067359 -101.468843 Total V=0 0.399832D+17 16.601878 38.227236 Vib (Bot) 0.104530D-57 -57.980760 -133.505633 Vib (Bot) 1 0.312115D+01 0.494314 1.138200 Vib (Bot) 2 0.213906D+01 0.330222 0.760365 Vib (Bot) 3 0.190105D+01 0.278994 0.642408 Vib (Bot) 4 0.127726D+01 0.106278 0.244715 Vib (Bot) 5 0.906714D+00 -0.042530 -0.097929 Vib (Bot) 6 0.819701D+00 -0.086344 -0.198815 Vib (Bot) 7 0.654657D+00 -0.183986 -0.423644 Vib (Bot) 8 0.624138D+00 -0.204719 -0.471383 Vib (Bot) 9 0.530764D+00 -0.275098 -0.633437 Vib (Bot) 10 0.418532D+00 -0.378272 -0.871003 Vib (Bot) 11 0.397062D+00 -0.401141 -0.923662 Vib (Bot) 12 0.383084D+00 -0.416706 -0.959500 Vib (Bot) 13 0.338971D+00 -0.469837 -1.081840 Vib (Bot) 14 0.278910D+00 -0.554535 -1.276865 Vib (V=0) 0.488064D+03 2.688477 6.190447 Vib (V=0) 1 0.366094D+01 0.563593 1.297720 Vib (V=0) 2 0.269672D+01 0.430835 0.992035 Vib (V=0) 3 0.246571D+01 0.391941 0.902478 Vib (V=0) 4 0.187164D+01 0.272221 0.626813 Vib (V=0) 5 0.153544D+01 0.186232 0.428815 Vib (V=0) 6 0.146016D+01 0.164401 0.378547 Vib (V=0) 7 0.132376D+01 0.121808 0.280474 Vib (V=0) 8 0.129972D+01 0.113849 0.262147 Vib (V=0) 9 0.122918D+01 0.089617 0.206351 Vib (V=0) 10 0.115205D+01 0.061471 0.141543 Vib (V=0) 11 0.113848D+01 0.056326 0.129695 Vib (V=0) 12 0.112988D+01 0.053034 0.122115 Vib (V=0) 13 0.110407D+01 0.042997 0.099004 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956944D+06 5.980887 13.771501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018525 0.000000788 -0.000014505 2 6 -0.000009637 -0.000009465 -0.000000213 3 6 -0.000003786 0.000003014 -0.000003196 4 6 0.000006712 0.000003439 -0.000001099 5 1 -0.000000090 -0.000000066 0.000000038 6 1 -0.000001397 -0.000000229 0.000003436 7 6 0.000003064 0.000000837 0.000002819 8 6 0.000001845 0.000000281 0.000001136 9 1 0.000000303 0.000001081 -0.000000852 10 6 -0.000001391 0.000002027 -0.000000580 11 6 -0.000000755 -0.000002901 -0.000000666 12 1 0.000000016 0.000000046 -0.000000125 13 1 0.000000050 0.000000005 -0.000000015 14 1 0.000000079 0.000000006 0.000000005 15 8 -0.000007939 0.000012760 0.000007234 16 16 -0.000001925 -0.000012416 0.000004136 17 1 -0.000002592 0.000001741 0.000002895 18 1 -0.000000466 -0.000000806 -0.000001064 19 8 -0.000000618 -0.000000141 0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018525 RMS 0.000004879 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 0.000024488 RMS 0.000005088 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04920 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04259 Eigenvalues --- 0.04718 0.06361 0.07158 0.08028 0.08478 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11381 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20328 0.24761 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27405 0.27554 0.27992 0.28044 Eigenvalues --- 0.31121 0.40351 0.41658 0.43522 0.45663 Eigenvalues --- 0.49730 0.64044 0.64520 0.67271 0.71104 Eigenvalues --- 0.96931 Eigenvectors required to have negative eigenvalues: R3 D19 D21 D1 R18 1 -0.74601 0.32284 0.27505 -0.21020 0.16788 D2 A29 R7 R5 R1 1 -0.16630 -0.15394 0.12897 -0.11371 0.11289 Angle between quadratic step and forces= 97.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008983 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58995 0.00001 0.00000 -0.00002 -0.00002 2.58993 R2 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R3 3.92573 -0.00002 0.00000 0.00029 0.00029 3.92602 R4 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R5 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75785 R6 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R7 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59240 R8 2.76108 0.00000 0.00000 0.00001 0.00001 2.76110 R9 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R10 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R13 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R14 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R15 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R17 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R18 2.74755 0.00001 0.00000 -0.00003 -0.00003 2.74753 R19 2.69829 0.00000 0.00000 -0.00002 -0.00002 2.69828 A1 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A2 1.67302 -0.00001 0.00000 0.00003 0.00003 1.67305 A3 2.13121 0.00000 0.00000 0.00001 0.00001 2.13122 A4 1.43301 0.00000 0.00000 -0.00012 -0.00012 1.43289 A5 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97823 A6 1.72891 0.00001 0.00000 0.00011 0.00011 1.72903 A7 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A8 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A9 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A10 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A11 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A12 2.10302 0.00001 0.00000 0.00000 0.00000 2.10303 A13 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A14 2.14662 0.00000 0.00000 0.00003 0.00003 2.14664 A15 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A17 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A18 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A19 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A20 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A21 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A22 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A23 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A24 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A25 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A26 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A27 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A28 2.12826 -0.00002 0.00000 -0.00003 -0.00003 2.12823 A29 2.24692 0.00000 0.00000 0.00005 0.00005 2.24697 D1 -0.39438 0.00000 0.00000 0.00010 0.00010 -0.39428 D2 2.88352 0.00000 0.00000 0.00007 0.00007 2.88359 D3 1.07892 -0.00001 0.00000 -0.00004 -0.00004 1.07889 D4 -1.92637 -0.00001 0.00000 -0.00006 -0.00006 -1.92643 D5 2.90368 0.00000 0.00000 0.00012 0.00012 2.90380 D6 -0.10161 0.00000 0.00000 0.00009 0.00009 -0.10151 D7 -0.98862 0.00000 0.00000 0.00017 0.00017 -0.98845 D8 1.16865 0.00000 0.00000 0.00016 0.00016 1.16881 D9 3.13248 0.00000 0.00000 0.00013 0.00013 3.13261 D10 -0.00422 0.00000 0.00000 0.00007 0.00007 -0.00415 D11 -3.02252 0.00000 0.00000 0.00003 0.00003 -3.02249 D12 3.00418 0.00000 0.00000 0.00009 0.00009 3.00427 D13 -0.01412 0.00000 0.00000 0.00005 0.00005 -0.01407 D14 -0.11422 0.00000 0.00000 -0.00001 -0.00001 -0.11423 D15 3.03854 0.00000 0.00000 -0.00002 -0.00002 3.03852 D16 -3.12318 0.00000 0.00000 -0.00004 -0.00004 -3.12322 D17 0.02958 0.00000 0.00000 -0.00005 -0.00005 0.02953 D18 -3.04828 0.00000 0.00000 -0.00002 -0.00002 -3.04830 D19 0.49643 0.00000 0.00000 -0.00021 -0.00021 0.49622 D20 -0.03361 0.00000 0.00000 0.00003 0.00003 -0.03359 D21 -2.77209 0.00000 0.00000 -0.00017 -0.00017 -2.77225 D22 -0.01002 0.00000 0.00000 -0.00003 -0.00003 -0.01004 D23 -3.13208 0.00000 0.00000 -0.00003 -0.00003 -3.13211 D24 -3.02976 0.00000 0.00000 -0.00007 -0.00007 -3.02983 D25 0.13136 0.00000 0.00000 -0.00007 -0.00007 0.13130 D26 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D27 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D28 3.13280 0.00000 0.00000 0.00001 0.00001 3.13280 D29 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D30 0.02013 0.00000 0.00000 -0.00001 -0.00001 0.02013 D31 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12234 D32 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14134 D33 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D34 -0.00486 0.00000 0.00000 0.00001 0.00001 -0.00484 D35 3.13479 0.00000 0.00000 0.00002 0.00002 3.13481 D36 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D37 -0.00596 0.00000 0.00000 0.00002 0.00002 -0.00595 D38 -1.82027 0.00000 0.00000 -0.00015 -0.00015 -1.82042 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000438 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy= 1.947021D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3705 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0839 -DE/DX = 0.0 ! ! R3 R(1,15) 2.0774 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0838 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4587 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3719 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0826 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0851 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0906 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3542 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3543 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0893 -DE/DX = 0.0 ! ! R15 R(10,11) 1.448 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0902 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0877 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(16,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.0099 -DE/DX = 0.0 ! ! A2 A(2,1,15) 95.857 -DE/DX = 0.0 ! ! A3 A(2,1,17) 122.1093 -DE/DX = 0.0 ! ! A4 A(6,1,15) 82.1056 -DE/DX = 0.0 ! ! A5 A(6,1,17) 113.3444 -DE/DX = 0.0 ! ! A6 A(15,1,17) 99.0595 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9028 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.4922 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.1584 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.6114 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.5123 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.4943 -DE/DX = 0.0 ! ! A13 A(3,4,9) 121.8316 -DE/DX = 0.0 ! ! A14 A(3,4,18) 122.992 -DE/DX = 0.0 ! ! A15 A(9,4,18) 111.61 -DE/DX = 0.0 ! ! A16 A(2,7,5) 116.9992 -DE/DX = 0.0 ! ! A17 A(2,7,11) 121.6885 -DE/DX = 0.0 ! ! A18 A(5,7,11) 121.3092 -DE/DX = 0.0 ! ! A19 A(3,8,10) 121.6094 -DE/DX = 0.0 ! ! A20 A(3,8,12) 117.0024 -DE/DX = 0.0 ! ! A21 A(10,8,12) 121.3785 -DE/DX = 0.0 ! ! A22 A(8,10,11) 120.8243 -DE/DX = 0.0 ! ! A23 A(8,10,13) 121.5295 -DE/DX = 0.0 ! ! A24 A(11,10,13) 117.6461 -DE/DX = 0.0 ! ! A25 A(7,11,10) 120.1829 -DE/DX = 0.0 ! ! A26 A(7,11,14) 121.8776 -DE/DX = 0.0 ! ! A27 A(10,11,14) 117.9394 -DE/DX = 0.0 ! ! A28 A(1,15,16) 121.9403 -DE/DX = 0.0 ! ! A29 A(15,16,19) 128.7391 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -22.5962 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 165.2134 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 61.8177 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -110.3728 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 166.3688 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -5.8217 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -56.6439 -DE/DX = 0.0 ! ! D8 D(6,1,15,16) 66.9585 -DE/DX = 0.0 ! ! D9 D(17,1,15,16) 179.4777 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -0.2417 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -173.1774 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) 172.1266 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) -0.8091 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) -6.5442 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) 174.0955 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) -178.945 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) 1.6947 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -174.6536 -DE/DX = 0.0 ! ! D19 D(2,3,4,18) 28.4434 -DE/DX = 0.0 ! ! D20 D(8,3,4,9) -1.9259 -DE/DX = 0.0 ! ! D21 D(8,3,4,18) -158.8289 -DE/DX = 0.0 ! ! D22 D(2,3,8,10) -0.574 -DE/DX = 0.0 ! ! D23 D(2,3,8,12) -179.4549 -DE/DX = 0.0 ! ! D24 D(4,3,8,10) -173.5926 -DE/DX = 0.0 ! ! D25 D(4,3,8,12) 7.5266 -DE/DX = 0.0 ! ! D26 D(2,7,11,10) -1.1711 -DE/DX = 0.0 ! ! D27 D(2,7,11,14) 178.9449 -DE/DX = 0.0 ! ! D28 D(5,7,11,10) 179.496 -DE/DX = 0.0 ! ! D29 D(5,7,11,14) -0.388 -DE/DX = 0.0 ! ! D30 D(3,8,10,11) 1.1536 -DE/DX = 0.0 ! ! D31 D(3,8,10,13) -178.8966 -DE/DX = 0.0 ! ! D32 D(12,8,10,11) 179.9856 -DE/DX = 0.0 ! ! D33 D(12,8,10,13) -0.0645 -DE/DX = 0.0 ! ! D34 D(8,10,11,7) -0.2783 -DE/DX = 0.0 ! ! D35 D(8,10,11,14) 179.6102 -DE/DX = 0.0 ! ! D36 D(13,10,11,7) 179.77 -DE/DX = 0.0 ! ! D37 D(13,10,11,14) -0.3415 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 14:48:11 2018.