Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8496. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3 _exo_ts_pm6retry.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; ------------------------- exercise3_exo_ts_pm6retry ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.67367 -1.20129 -0.44831 C 1.5199 -1.5644 0.15505 C 0.57538 -0.57166 0.67299 C 0.91973 0.84566 0.49657 C 2.17627 1.16436 -0.18387 C 3.01272 0.19921 -0.62541 H -1.24212 -0.33002 1.81371 H 3.38291 -1.94151 -0.81895 H 1.25722 -2.6125 0.29479 C -0.62875 -0.96228 1.17998 C 0.04839 1.83337 0.83317 H 2.4103 2.2219 -0.31247 H 3.95229 0.43399 -1.12109 H 0.20297 2.8672 0.54994 S -1.99544 -0.1683 -0.59529 O -3.25006 -0.70078 -0.18072 O -1.51051 1.18899 -0.57913 H -0.91444 -2.00432 1.25325 H -0.82142 1.69461 1.46334 Add virtual bond connecting atoms O17 and C11 Dist= 4.16D+00. Add virtual bond connecting atoms O17 and H19 Dist= 4.18D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3517 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4518 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4649 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4692 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3637 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4641 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3595 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3513 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0907 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0879 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0852 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.083 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.083 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.2 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.083 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4246 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4414 calculate D2E/DX2 analytically ! ! R20 R(17,19) 2.2141 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8594 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6486 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.492 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7445 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4306 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.8161 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.3992 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4422 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.8668 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.8377 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.3959 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4653 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.8453 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.7442 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4093 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.3026 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7389 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9585 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.321 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 122.2573 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 111.8386 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.5012 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 94.727 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 124.4542 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 102.2893 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 112.8993 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.1647 calculate D2E/DX2 analytically ! ! A28 A(11,17,15) 121.4259 calculate D2E/DX2 analytically ! ! A29 A(15,17,19) 109.274 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.9707 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8618 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.007 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1159 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1716 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7721 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8071 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2493 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.8046 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.7161 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.7444 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.3441 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.1092 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.8343 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -173.7096 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0154 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 162.6002 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 2.3234 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -23.7658 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 175.9574 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.8896 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 179.5138 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.6756 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.7278 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -168.6545 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) -60.8412 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 16.0436 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 4.9072 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) 112.7205 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -170.3947 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.7734 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.2854 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.6487 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2925 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) 52.7914 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,15) 177.5282 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,11) 108.8247 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,19) 80.271 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.673669 -1.201289 -0.448312 2 6 0 1.519895 -1.564399 0.155047 3 6 0 0.575383 -0.571663 0.672991 4 6 0 0.919726 0.845655 0.496566 5 6 0 2.176272 1.164360 -0.183867 6 6 0 3.012717 0.199213 -0.625414 7 1 0 -1.242117 -0.330020 1.813708 8 1 0 3.382910 -1.941509 -0.818948 9 1 0 1.257221 -2.612495 0.294791 10 6 0 -0.628745 -0.962284 1.179975 11 6 0 0.048390 1.833368 0.833174 12 1 0 2.410301 2.221896 -0.312468 13 1 0 3.952289 0.433991 -1.121089 14 1 0 0.202970 2.867195 0.549937 15 16 0 -1.995438 -0.168299 -0.595291 16 8 0 -3.250064 -0.700775 -0.180719 17 8 0 -1.510507 1.188985 -0.579133 18 1 0 -0.914435 -2.004316 1.253248 19 1 0 -0.821416 1.694605 1.463337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351697 0.000000 3 C 2.461007 1.464887 0.000000 4 C 2.856412 2.507030 1.469179 0.000000 5 C 2.431796 2.826981 2.512136 1.464059 0.000000 6 C 1.451800 2.438845 2.867177 2.461166 1.351337 7 H 4.605347 3.450153 2.159383 2.791172 4.231886 8 H 1.090101 2.135814 3.461873 3.945394 3.392009 9 H 2.133080 1.089510 2.184704 3.480434 3.916427 10 C 3.689767 2.455539 1.363650 2.476581 3.775023 11 C 4.212296 3.764307 2.467297 1.359451 2.451495 12 H 3.435988 3.917579 3.484541 2.184122 1.090729 13 H 2.182118 3.396855 3.953929 3.461606 2.136834 14 H 4.863478 4.639963 3.461153 2.145510 2.707773 15 S 4.784269 3.856121 2.894886 3.273902 4.398683 16 O 5.950860 4.859125 3.921675 4.498590 5.737932 17 O 4.820566 4.159745 3.003104 2.679746 3.707989 18 H 4.051500 2.706573 2.146800 3.472614 4.653845 19 H 4.925061 4.220719 2.776988 2.164934 3.461297 6 7 8 9 10 6 C 0.000000 7 H 4.932851 0.000000 8 H 2.181098 5.560454 0.000000 9 H 3.440094 3.709918 2.491825 0.000000 10 C 4.227144 1.085173 4.587805 2.657746 0.000000 11 C 3.685807 2.703165 5.300776 4.638623 2.897318 12 H 2.133562 4.936908 4.305396 5.006964 4.647816 13 H 1.087938 6.014865 2.461398 4.306876 5.313224 14 H 4.048982 3.729286 5.925327 5.586014 3.969081 15 S 5.021712 2.529214 5.667532 4.164869 2.376937 16 O 6.342725 2.854304 6.778134 4.918984 2.964994 17 O 4.630480 2.846945 5.814038 4.782814 2.915463 18 H 4.879286 1.795761 4.771280 2.450431 1.082967 19 H 4.615155 2.097345 6.008869 4.923144 2.678894 11 12 13 14 15 11 C 0.000000 12 H 2.653690 0.000000 13 H 4.584520 2.495636 0.000000 14 H 1.083013 2.456107 4.771813 0.000000 15 S 3.197564 5.020314 6.001223 3.919027 0.000000 16 O 4.281315 6.371742 7.351590 5.018736 1.424601 17 O 2.200000 4.063342 5.541288 2.650885 1.441402 18 H 3.978858 5.600554 5.938672 5.047263 2.820749 19 H 1.083016 3.724985 5.572851 1.805169 3.014413 16 17 18 19 16 O 0.000000 17 O 2.599228 0.000000 18 H 3.034904 3.729624 0.000000 19 H 3.786700 2.214087 3.706050 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.673669 -1.201289 -0.448312 2 6 0 1.519895 -1.564399 0.155047 3 6 0 0.575383 -0.571663 0.672991 4 6 0 0.919726 0.845655 0.496566 5 6 0 2.176272 1.164360 -0.183867 6 6 0 3.012717 0.199213 -0.625414 7 1 0 -1.242117 -0.330020 1.813708 8 1 0 3.382910 -1.941509 -0.818948 9 1 0 1.257222 -2.612495 0.294791 10 6 0 -0.628745 -0.962284 1.179975 11 6 0 0.048390 1.833368 0.833174 12 1 0 2.410301 2.221896 -0.312468 13 1 0 3.952289 0.433991 -1.121089 14 1 0 0.202970 2.867195 0.549937 15 16 0 -1.995438 -0.168299 -0.595291 16 8 0 -3.250064 -0.700776 -0.180719 17 8 0 -1.510507 1.188985 -0.579133 18 1 0 -0.914435 -2.004316 1.253248 19 1 0 -0.821416 1.694605 1.463337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9620303 0.6864321 0.5886599 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 336.3491070332 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) = -0.445571818591E-02 A.U. after 22 cycles NFock= 21 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=8.86D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.57D-04 Max=3.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.58D-05 Max=6.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.31D-06 Max=8.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.72D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=9.58D-08 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.25D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.36D-09 Max=3.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17194 -1.10122 -1.08533 -1.01933 -0.99394 Alpha occ. eigenvalues -- -0.90688 -0.84746 -0.77507 -0.74365 -0.71711 Alpha occ. eigenvalues -- -0.63694 -0.61382 -0.59536 -0.55742 -0.54311 Alpha occ. eigenvalues -- -0.53997 -0.53246 -0.52097 -0.51152 -0.49650 Alpha occ. eigenvalues -- -0.48369 -0.45710 -0.43997 -0.43533 -0.42815 Alpha occ. eigenvalues -- -0.40341 -0.38564 -0.34460 -0.31565 Alpha virt. eigenvalues -- -0.03979 -0.01023 0.02412 0.03132 0.03890 Alpha virt. eigenvalues -- 0.08887 0.10348 0.13684 0.13883 0.15288 Alpha virt. eigenvalues -- 0.16392 0.18041 0.18708 0.19111 0.20320 Alpha virt. eigenvalues -- 0.20716 0.21033 0.21283 0.21453 0.22005 Alpha virt. eigenvalues -- 0.22017 0.22178 0.23291 0.28666 0.29589 Alpha virt. eigenvalues -- 0.30144 0.30735 0.33833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.063216 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.251029 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.812690 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.103557 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.084412 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209940 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.822553 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857669 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839982 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.520427 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.142752 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854506 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.846004 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850840 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.807509 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.626276 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.636023 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823560 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.847057 Mulliken charges: 1 1 C -0.063216 2 C -0.251029 3 C 0.187310 4 C -0.103557 5 C -0.084412 6 C -0.209940 7 H 0.177447 8 H 0.142331 9 H 0.160018 10 C -0.520427 11 C -0.142752 12 H 0.145494 13 H 0.153996 14 H 0.149160 15 S 1.192491 16 O -0.626276 17 O -0.636023 18 H 0.176440 19 H 0.152943 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.079115 2 C -0.091011 3 C 0.187310 4 C -0.103557 5 C 0.061082 6 C -0.055943 10 C -0.166540 11 C 0.159351 15 S 1.192491 16 O -0.626276 17 O -0.636023 APT charges: 1 1 C -0.063216 2 C -0.251029 3 C 0.187310 4 C -0.103557 5 C -0.084412 6 C -0.209940 7 H 0.177447 8 H 0.142331 9 H 0.160018 10 C -0.520427 11 C -0.142752 12 H 0.145494 13 H 0.153996 14 H 0.149160 15 S 1.192491 16 O -0.626276 17 O -0.636023 18 H 0.176440 19 H 0.152943 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079115 2 C -0.091011 3 C 0.187310 4 C -0.103557 5 C 0.061082 6 C -0.055943 10 C -0.166540 11 C 0.159351 15 S 1.192491 16 O -0.626276 17 O -0.636023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8089 Y= 0.4179 Z= -0.3898 Tot= 2.8664 N-N= 3.363491070332D+02 E-N=-6.012054839229D+02 KE=-3.429457827634D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 118.102 14.326 105.956 -23.453 -2.125 36.606 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 0.000001850 0.000003517 0.000002142 2 6 0.000003079 0.000000956 -0.000004465 3 6 -0.000005786 0.000009816 -0.000001773 4 6 0.000001115 -0.000011408 0.000001025 5 6 0.000006735 -0.000006542 -0.000004613 6 6 -0.000005594 0.000002283 0.000000425 7 1 -0.000003675 -0.000006193 -0.000000633 8 1 -0.000002418 0.000001788 -0.000001841 9 1 0.000001167 -0.000001025 0.000001528 10 6 0.002923411 -0.001684255 0.003781295 11 6 0.002871539 0.001197470 0.002596247 12 1 0.000002444 -0.000001310 0.000001753 13 1 -0.000001749 -0.000000392 0.000003113 14 1 -0.000000424 0.000000123 0.000001570 15 16 -0.002887429 0.001716921 -0.003801927 16 8 -0.000019535 -0.000002367 0.000007697 17 8 -0.002876932 -0.001218399 -0.002586419 18 1 -0.000005106 -0.000001589 0.000005098 19 1 -0.000002692 0.000000607 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.003801927 RMS 0.001216069 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 0.012374449 RMS 0.002657498 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01124 0.00256 0.00488 0.00820 0.01029 Eigenvalues --- 0.01281 0.01783 0.01852 0.02161 0.02257 Eigenvalues --- 0.02315 0.02592 0.02814 0.02975 0.03058 Eigenvalues --- 0.03396 0.05901 0.07336 0.08108 0.08612 Eigenvalues --- 0.09340 0.10364 0.10723 0.10939 0.11145 Eigenvalues --- 0.11215 0.13147 0.14719 0.14872 0.16354 Eigenvalues --- 0.17789 0.21301 0.25642 0.26221 0.26403 Eigenvalues --- 0.26571 0.27316 0.27433 0.27674 0.28016 Eigenvalues --- 0.34388 0.39689 0.40401 0.44138 0.45751 Eigenvalues --- 0.49732 0.63739 0.64882 0.69253 0.71411 Eigenvalues --- 0.89740 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.71245 -0.31307 0.29248 -0.24400 0.23152 D35 R20 D36 D25 A27 1 0.18008 -0.16602 0.13289 0.11006 -0.10616 RFO step: Lambda0=2.971701191D-03 Lambda=-1.40863881D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.919 Iteration 1 RMS(Cart)= 0.07893100 RMS(Int)= 0.00915385 Iteration 2 RMS(Cart)= 0.01830287 RMS(Int)= 0.00079697 Iteration 3 RMS(Cart)= 0.00013662 RMS(Int)= 0.00079179 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00079179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55434 -0.00033 0.00000 0.00448 0.00446 2.55879 R2 2.74351 -0.00055 0.00000 -0.00671 -0.00674 2.73677 R3 2.05999 0.00000 0.00000 0.00013 0.00013 2.06012 R4 2.76824 0.00019 0.00000 -0.00659 -0.00658 2.76166 R5 2.05887 0.00000 0.00000 -0.00052 -0.00052 2.05836 R6 2.77635 0.00194 0.00000 -0.01790 -0.01787 2.75847 R7 2.57693 -0.00068 0.00000 0.01504 0.01504 2.59197 R8 2.76667 0.00032 0.00000 -0.00903 -0.00901 2.75766 R9 2.56899 0.00216 0.00000 0.01916 0.01916 2.58815 R10 2.55366 -0.00023 0.00000 0.00483 0.00482 2.55848 R11 2.06118 0.00000 0.00000 -0.00019 -0.00019 2.06099 R12 2.05591 0.00000 0.00000 -0.00054 -0.00054 2.05537 R13 2.05068 0.00000 0.00000 0.00020 0.00020 2.05088 R14 2.04651 0.00000 0.00000 -0.00062 -0.00062 2.04589 R15 2.04660 0.00000 0.00000 0.00125 0.00125 2.04785 R16 4.15740 0.00682 0.00000 -0.27576 -0.27560 3.88180 R17 2.04660 0.00045 0.00000 0.00056 0.00206 2.04866 R18 2.69211 0.00002 0.00000 0.00705 0.00705 2.69915 R19 2.72385 -0.00059 0.00000 0.02170 0.02170 2.74555 R20 4.18402 0.00100 0.00000 -0.00495 -0.00584 4.17818 A1 2.10939 -0.00011 0.00000 -0.00040 -0.00043 2.10897 A2 2.12317 0.00006 0.00000 -0.00210 -0.00209 2.12108 A3 2.05062 0.00006 0.00000 0.00251 0.00252 2.05314 A4 2.12484 0.00059 0.00000 -0.00184 -0.00183 2.12302 A5 2.11936 -0.00032 0.00000 -0.00122 -0.00123 2.11814 A6 2.03883 -0.00028 0.00000 0.00302 0.00301 2.04184 A7 2.04900 -0.00027 0.00000 0.00115 0.00115 2.05016 A8 2.10211 -0.00216 0.00000 0.00022 0.00012 2.10224 A9 2.12698 0.00259 0.00000 -0.00334 -0.00344 2.12354 A10 2.05666 -0.00106 0.00000 0.00591 0.00582 2.06248 A11 2.11876 0.00581 0.00000 -0.00756 -0.00774 2.11101 A12 2.10252 -0.00462 0.00000 -0.00149 -0.00169 2.10083 A13 2.12660 0.00087 0.00000 -0.00271 -0.00267 2.12393 A14 2.03757 -0.00043 0.00000 0.00422 0.00420 2.04177 A15 2.11899 -0.00044 0.00000 -0.00154 -0.00156 2.11743 A16 2.09968 0.00000 0.00000 -0.00227 -0.00228 2.09739 A17 2.05493 0.00000 0.00000 0.00347 0.00348 2.05841 A18 2.12858 0.00000 0.00000 -0.00120 -0.00120 2.12738 A19 2.15236 0.00001 0.00000 -0.00610 -0.00684 2.14552 A20 2.13379 0.00000 0.00000 -0.00852 -0.00925 2.12454 A21 1.95195 -0.00001 0.00000 -0.00537 -0.00616 1.94579 A22 2.13805 -0.00144 0.00000 -0.00531 -0.00610 2.13195 A23 1.65330 0.01237 0.00000 0.00801 0.00750 1.66079 A24 2.17213 -0.00068 0.00000 -0.00375 -0.00438 2.16775 A25 1.78529 -0.00890 0.00000 -0.07027 -0.07047 1.71482 A26 1.97046 0.00194 0.00000 0.00472 0.00421 1.97467 A27 2.27180 -0.00002 0.00000 -0.02900 -0.02900 2.24280 A28 2.11928 0.00857 0.00000 0.01297 0.01036 2.12964 A29 1.90719 0.00589 0.00000 -0.06690 -0.06345 1.84374 D1 -0.01694 0.00053 0.00000 -0.00388 -0.00390 -0.02084 D2 -3.13918 0.00107 0.00000 -0.00144 -0.00145 -3.14063 D3 3.12426 -0.00013 0.00000 -0.00301 -0.00302 3.12124 D4 0.00202 0.00041 0.00000 -0.00057 -0.00057 0.00145 D5 0.00299 -0.00045 0.00000 0.00152 0.00150 0.00450 D6 -3.13762 -0.00053 0.00000 0.00283 0.00283 -3.13478 D7 -3.13823 0.00018 0.00000 0.00068 0.00066 -3.13756 D8 0.00435 0.00010 0.00000 0.00199 0.00199 0.00634 D9 0.01404 0.00037 0.00000 -0.00266 -0.00263 0.01141 D10 3.04937 0.00221 0.00000 -0.02337 -0.02337 3.02600 D11 3.13713 -0.00015 0.00000 -0.00503 -0.00502 3.13211 D12 -0.11073 0.00169 0.00000 -0.02574 -0.02576 -0.13649 D13 0.00191 -0.00131 0.00000 0.01112 0.01116 0.01307 D14 3.03398 -0.00020 0.00000 -0.02156 -0.02154 3.01244 D15 -3.03181 -0.00286 0.00000 0.03191 0.03193 -2.99988 D16 0.00027 -0.00176 0.00000 -0.00077 -0.00077 -0.00050 D17 2.83791 -0.00086 0.00000 -0.08281 -0.08271 2.75520 D18 0.04055 -0.00086 0.00000 -0.00773 -0.00787 0.03268 D19 -0.41479 0.00087 0.00000 -0.10418 -0.10403 -0.51882 D20 3.07104 0.00087 0.00000 -0.02909 -0.02920 3.04184 D21 -0.01553 0.00144 0.00000 -0.01395 -0.01399 -0.02952 D22 3.13311 0.00092 0.00000 -0.01009 -0.01015 3.12296 D23 -3.04866 -0.00034 0.00000 0.01882 0.01891 -3.02976 D24 0.09997 -0.00086 0.00000 0.02267 0.02276 0.12272 D25 -2.94358 -0.00426 0.00000 0.05405 0.05396 -2.88962 D26 -1.06188 -0.00693 0.00000 -0.02773 -0.02802 -1.08989 D27 0.28001 -0.00154 0.00000 0.12394 0.12413 0.40414 D28 0.08565 -0.00289 0.00000 0.02097 0.02100 0.10664 D29 1.96734 -0.00556 0.00000 -0.06082 -0.06098 1.90637 D30 -2.97395 -0.00017 0.00000 0.09086 0.09117 -2.88278 D31 0.01350 -0.00056 0.00000 0.00761 0.00761 0.02111 D32 -3.12912 -0.00048 0.00000 0.00624 0.00623 -3.12289 D33 -3.13546 -0.00001 0.00000 0.00360 0.00362 -3.13184 D34 0.00511 0.00007 0.00000 0.00223 0.00224 0.00735 D35 0.92138 0.00101 0.00000 0.15795 0.15780 1.07919 D36 3.09845 0.00125 0.00000 0.13725 0.13750 -3.04724 D37 1.89935 -0.00002 0.00000 -0.16004 -0.16384 1.73551 D38 1.40099 0.00002 0.00000 -0.13263 -0.12883 1.27217 Item Value Threshold Converged? Maximum Force 0.012374 0.000450 NO RMS Force 0.002657 0.000300 NO Maximum Displacement 0.427052 0.001800 NO RMS Displacement 0.076270 0.001200 NO Predicted change in Energy= 1.001385D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.702044 -1.194397 -0.428583 2 6 0 1.546118 -1.573050 0.166332 3 6 0 0.584126 -0.592888 0.665895 4 6 0 0.907520 0.819315 0.487324 5 6 0 2.154755 1.160277 -0.189194 6 6 0 3.016548 0.206912 -0.615135 7 1 0 -1.232566 -0.399131 1.823316 8 1 0 3.427024 -1.927011 -0.783764 9 1 0 1.301354 -2.624415 0.311778 10 6 0 -0.637291 -0.997459 1.141053 11 6 0 -0.005052 1.794688 0.790049 12 1 0 2.368521 2.220687 -0.328129 13 1 0 3.954992 0.457808 -1.104386 14 1 0 0.115002 2.819541 0.458973 15 16 0 -2.009014 -0.118326 -0.558913 16 8 0 -3.296388 -0.474789 -0.053218 17 8 0 -1.387234 1.193951 -0.605751 18 1 0 -0.911678 -2.043677 1.188386 19 1 0 -0.829760 1.664183 1.481501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354056 0.000000 3 C 2.458714 1.461406 0.000000 4 C 2.848550 2.496848 1.459722 0.000000 5 C 2.429264 2.822749 2.504324 1.459289 0.000000 6 C 1.448235 2.437441 2.863109 2.457326 1.353889 7 H 4.602679 3.441622 2.162761 2.801688 4.237439 8 H 1.090171 2.136768 3.458824 3.937750 3.391685 9 H 2.134249 1.089235 2.183327 3.470619 3.911925 10 C 3.695091 2.459402 1.371609 2.472745 3.771060 11 C 4.212845 3.759895 2.462329 1.369593 2.454824 12 H 3.432802 3.913218 3.476830 2.182505 1.090627 13 H 2.180911 3.397320 3.949759 3.457067 2.138198 14 H 4.857185 4.629102 3.450734 2.151696 2.708112 15 S 4.834148 3.909113 2.906843 3.237276 4.371326 16 O 6.053093 4.970336 3.948349 4.431674 5.692705 17 O 4.738966 4.105723 2.948921 2.569253 3.566559 18 H 4.049056 2.703118 2.148306 3.463769 4.643927 19 H 4.928848 4.225416 2.785436 2.172633 3.457235 6 7 8 9 10 6 C 0.000000 7 H 4.936426 0.000000 8 H 2.179577 5.553653 0.000000 9 H 3.437655 3.695590 2.490995 0.000000 10 C 4.229095 1.085280 4.592128 2.663274 0.000000 11 C 3.691293 2.717953 5.301611 4.632916 2.884270 12 H 2.134853 4.945704 4.304815 5.002333 4.642182 13 H 1.087655 6.018018 2.463517 4.306671 5.314966 14 H 4.049507 3.746628 5.919767 5.573667 3.949768 15 S 5.036389 2.521257 5.733446 4.242301 2.354651 16 O 6.374451 2.790424 6.917147 5.088551 2.961463 17 O 4.513051 2.908986 5.740138 4.759232 2.901037 18 H 4.873275 1.791825 4.767318 2.450145 1.082637 19 H 4.616666 2.129871 6.012347 4.929703 2.690220 11 12 13 14 15 11 C 0.000000 12 H 2.658129 0.000000 13 H 4.588909 2.495437 0.000000 14 H 1.083674 2.460997 4.771519 0.000000 15 S 3.081426 4.968607 6.016547 3.765449 0.000000 16 O 4.085892 6.279519 7.386286 4.769962 1.428330 17 O 2.054159 3.903455 5.415711 2.456196 1.452885 18 H 3.964050 5.589663 5.932851 5.023645 2.822087 19 H 1.084104 3.716647 5.570997 1.809142 2.954872 16 17 18 19 16 O 0.000000 17 O 2.595160 0.000000 18 H 3.112849 3.731932 0.000000 19 H 3.607605 2.210999 3.720330 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.741328 -1.109819 -0.458921 2 6 0 1.589966 -1.551792 0.100089 3 6 0 0.591954 -0.626698 0.632892 4 6 0 0.874129 0.801648 0.528045 5 6 0 2.118962 1.212746 -0.112982 6 6 0 3.015055 0.307778 -0.572399 7 1 0 -1.244659 -0.544702 1.772043 8 1 0 3.492992 -1.801990 -0.838885 9 1 0 1.375729 -2.615911 0.190575 10 6 0 -0.622516 -1.090627 1.070092 11 6 0 -0.071797 1.733121 0.864745 12 1 0 2.301856 2.284644 -0.196972 13 1 0 3.951610 0.610483 -1.035246 14 1 0 0.021016 2.776151 0.585777 15 16 0 -1.998461 -0.170586 -0.604627 16 8 0 -3.280724 -0.589968 -0.135536 17 8 0 -1.416703 1.160485 -0.578475 18 1 0 -0.865248 -2.145674 1.062416 19 1 0 -0.900991 1.544082 1.537042 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401663 0.6872872 0.5904441 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 337.4765283627 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_ts_pm6retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999671 -0.024215 0.003336 -0.007773 Ang= -2.94 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) = -0.358701045536E-02 A.U. after 17 cycles NFock= 16 Conv=0.48D-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 0.000506982 0.000565700 -0.000207630 2 6 -0.000547862 0.000172994 0.000389178 3 6 0.001390075 0.001193135 -0.001316366 4 6 0.002632297 -0.002925868 -0.000537346 5 6 -0.000777706 0.000088311 0.000670024 6 6 0.000224730 -0.000853792 -0.000114297 7 1 -0.000004379 0.000011369 -0.000228834 8 1 -0.000017935 0.000022333 -0.000016870 9 1 -0.000034777 0.000012556 -0.000033857 10 6 -0.002117506 0.000178124 0.000748826 11 6 -0.003063526 0.001433389 -0.000938664 12 1 0.000000929 -0.000019887 0.000013833 13 1 -0.000021665 -0.000013660 -0.000009504 14 1 0.000552073 0.000401194 0.000319863 15 16 0.000668069 -0.002939764 0.000220443 16 8 0.000249257 -0.000120847 0.000198523 17 8 0.000017165 0.002771636 0.000640636 18 1 -0.000098606 0.000143614 -0.000203569 19 1 0.000442385 -0.000120535 0.000405610 ------------------------------------------------------------------- Cartesian Forces: Max 0.003063526 RMS 0.001022880 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 0.003755327 RMS 0.001089347 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02150 0.00416 0.00634 0.00822 0.01029 Eigenvalues --- 0.01280 0.01784 0.01853 0.02158 0.02256 Eigenvalues --- 0.02315 0.02596 0.02816 0.03036 0.03062 Eigenvalues --- 0.03399 0.05916 0.07322 0.08125 0.08577 Eigenvalues --- 0.09328 0.10364 0.10722 0.10939 0.11145 Eigenvalues --- 0.11215 0.13145 0.14719 0.14871 0.16346 Eigenvalues --- 0.17777 0.21289 0.25589 0.26220 0.26402 Eigenvalues --- 0.26570 0.27301 0.27426 0.27676 0.28016 Eigenvalues --- 0.34473 0.39688 0.40396 0.44140 0.45781 Eigenvalues --- 0.49742 0.63768 0.64882 0.69252 0.71413 Eigenvalues --- 0.89776 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.71427 -0.30936 0.30807 0.24859 -0.24308 R20 D35 A27 R19 D25 1 -0.15346 0.13541 -0.12152 0.10283 0.09812 RFO step: Lambda0=1.235169251D-04 Lambda=-4.90821490D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03545276 RMS(Int)= 0.00143155 Iteration 2 RMS(Cart)= 0.00239117 RMS(Int)= 0.00016201 Iteration 3 RMS(Cart)= 0.00000592 RMS(Int)= 0.00016199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55879 0.00057 0.00000 0.00014 0.00014 2.55893 R2 2.73677 -0.00027 0.00000 -0.00020 -0.00020 2.73657 R3 2.06012 -0.00002 0.00000 -0.00003 -0.00003 2.06010 R4 2.76166 -0.00047 0.00000 -0.00005 -0.00005 2.76161 R5 2.05836 -0.00001 0.00000 0.00006 0.00006 2.05842 R6 2.75847 -0.00185 0.00000 -0.00011 -0.00011 2.75837 R7 2.59197 0.00199 0.00000 -0.00056 -0.00056 2.59141 R8 2.75766 -0.00084 0.00000 -0.00107 -0.00107 2.75658 R9 2.58815 0.00196 0.00000 0.00137 0.00137 2.58952 R10 2.55848 0.00061 0.00000 0.00039 0.00039 2.55887 R11 2.06099 -0.00002 0.00000 0.00002 0.00002 2.06101 R12 2.05537 -0.00002 0.00000 0.00000 0.00000 2.05537 R13 2.05088 -0.00014 0.00000 -0.00070 -0.00070 2.05018 R14 2.04589 -0.00012 0.00000 -0.00015 -0.00015 2.04574 R15 2.04785 0.00034 0.00000 0.00021 0.00021 2.04806 R16 3.88180 -0.00144 0.00000 0.03642 0.03636 3.91816 R17 2.04866 -0.00054 0.00000 -0.00096 -0.00068 2.04798 R18 2.69915 -0.00012 0.00000 -0.00068 -0.00068 2.69848 R19 2.74555 0.00239 0.00000 0.00144 0.00144 2.74699 R20 4.17818 0.00040 0.00000 -0.00749 -0.00756 4.17062 A1 2.10897 -0.00005 0.00000 -0.00016 -0.00016 2.10881 A2 2.12108 0.00004 0.00000 0.00006 0.00006 2.12114 A3 2.05314 0.00002 0.00000 0.00009 0.00009 2.05324 A4 2.12302 -0.00031 0.00000 -0.00032 -0.00033 2.12269 A5 2.11814 0.00018 0.00000 0.00040 0.00040 2.11854 A6 2.04184 0.00014 0.00000 -0.00005 -0.00005 2.04179 A7 2.05016 0.00016 0.00000 0.00042 0.00041 2.05056 A8 2.10224 0.00124 0.00000 0.00068 0.00068 2.10291 A9 2.12354 -0.00143 0.00000 -0.00070 -0.00070 2.12284 A10 2.06248 0.00083 0.00000 -0.00017 -0.00018 2.06230 A11 2.11101 -0.00366 0.00000 -0.00167 -0.00168 2.10934 A12 2.10083 0.00279 0.00000 0.00242 0.00242 2.10325 A13 2.12393 -0.00051 0.00000 0.00003 0.00003 2.12396 A14 2.04177 0.00026 0.00000 0.00013 0.00013 2.04190 A15 2.11743 0.00026 0.00000 -0.00017 -0.00017 2.11726 A16 2.09739 -0.00012 0.00000 0.00016 0.00016 2.09755 A17 2.05841 0.00005 0.00000 -0.00002 -0.00002 2.05839 A18 2.12738 0.00007 0.00000 -0.00014 -0.00014 2.12725 A19 2.14552 0.00000 0.00000 0.00221 0.00215 2.14767 A20 2.12454 0.00011 0.00000 0.00242 0.00237 2.12691 A21 1.94579 0.00001 0.00000 0.00194 0.00189 1.94768 A22 2.13195 0.00130 0.00000 0.00037 0.00029 2.13224 A23 1.66079 -0.00376 0.00000 0.01776 0.01775 1.67855 A24 2.16775 -0.00067 0.00000 -0.00454 -0.00453 2.16322 A25 1.71482 0.00275 0.00000 0.00657 0.00653 1.72134 A26 1.97467 -0.00059 0.00000 0.00335 0.00340 1.97807 A27 2.24280 0.00030 0.00000 0.00303 0.00303 2.24583 A28 2.12964 -0.00313 0.00000 0.00020 -0.00030 2.12933 A29 1.84374 -0.00177 0.00000 0.03955 0.04026 1.88400 D1 -0.02084 -0.00013 0.00000 0.00138 0.00138 -0.01946 D2 -3.14063 -0.00022 0.00000 0.00023 0.00023 -3.14039 D3 3.12124 0.00002 0.00000 0.00127 0.00127 3.12251 D4 0.00145 -0.00007 0.00000 0.00013 0.00013 0.00158 D5 0.00450 0.00007 0.00000 0.00226 0.00226 0.00676 D6 -3.13478 0.00014 0.00000 0.00133 0.00133 -3.13346 D7 -3.13756 -0.00008 0.00000 0.00237 0.00237 -3.13520 D8 0.00634 -0.00001 0.00000 0.00143 0.00143 0.00777 D9 0.01141 -0.00002 0.00000 -0.00633 -0.00633 0.00508 D10 3.02600 -0.00037 0.00000 -0.00298 -0.00298 3.02303 D11 3.13211 0.00006 0.00000 -0.00523 -0.00523 3.12687 D12 -0.13649 -0.00028 0.00000 -0.00188 -0.00188 -0.13836 D13 0.01307 0.00024 0.00000 0.00766 0.00766 0.02073 D14 3.01244 0.00015 0.00000 0.01248 0.01247 3.02491 D15 -2.99988 0.00038 0.00000 0.00415 0.00416 -2.99572 D16 -0.00050 0.00029 0.00000 0.00897 0.00897 0.00846 D17 2.75520 0.00027 0.00000 0.01674 0.01675 2.77195 D18 0.03268 -0.00009 0.00000 -0.00327 -0.00328 0.02940 D19 -0.51882 0.00004 0.00000 0.02033 0.02033 -0.49849 D20 3.04184 -0.00032 0.00000 0.00032 0.00031 3.04214 D21 -0.02952 -0.00030 0.00000 -0.00442 -0.00442 -0.03394 D22 3.12296 -0.00025 0.00000 -0.00314 -0.00314 3.11982 D23 -3.02976 0.00033 0.00000 -0.00886 -0.00887 -3.03862 D24 0.12272 0.00038 0.00000 -0.00758 -0.00759 0.11514 D25 -2.88962 0.00060 0.00000 -0.00754 -0.00755 -2.89717 D26 -1.08989 0.00172 0.00000 0.01230 0.01233 -1.07756 D27 0.40414 0.00036 0.00000 -0.00079 -0.00082 0.40333 D28 0.10664 0.00034 0.00000 -0.00284 -0.00285 0.10380 D29 1.90637 0.00146 0.00000 0.01700 0.01703 1.92340 D30 -2.88278 0.00009 0.00000 0.00391 0.00389 -2.87889 D31 0.02111 0.00014 0.00000 -0.00062 -0.00062 0.02048 D32 -3.12289 0.00007 0.00000 0.00035 0.00035 -3.12254 D33 -3.13184 0.00009 0.00000 -0.00196 -0.00196 -3.13380 D34 0.00735 0.00002 0.00000 -0.00099 -0.00099 0.00636 D35 1.07919 -0.00285 0.00000 -0.10954 -0.10961 0.96958 D36 -3.04724 -0.00183 0.00000 -0.10366 -0.10354 3.13241 D37 1.73551 -0.00017 0.00000 0.08056 0.07972 1.81523 D38 1.27217 -0.00046 0.00000 0.04827 0.04911 1.32127 Item Value Threshold Converged? Maximum Force 0.003755 0.000450 NO RMS Force 0.001089 0.000300 NO Maximum Displacement 0.204134 0.001800 NO RMS Displacement 0.034967 0.001200 NO Predicted change in Energy=-1.907482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.692339 -1.198654 -0.431130 2 6 0 1.537017 -1.570505 0.169390 3 6 0 0.580487 -0.584332 0.667529 4 6 0 0.911992 0.825905 0.488764 5 6 0 2.156595 1.159217 -0.195149 6 6 0 3.011737 0.200656 -0.623478 7 1 0 -1.241473 -0.372305 1.814658 8 1 0 3.413017 -1.935410 -0.786453 9 1 0 1.288154 -2.620258 0.319690 10 6 0 -0.642191 -0.980685 1.145504 11 6 0 0.007884 1.805943 0.804802 12 1 0 2.375261 2.218267 -0.336883 13 1 0 3.948758 0.446119 -1.118177 14 1 0 0.133271 2.832717 0.481379 15 16 0 -1.981847 -0.124321 -0.581427 16 8 0 -3.249128 -0.582812 -0.109315 17 8 0 -1.438704 1.223899 -0.561797 18 1 0 -0.925641 -2.024323 1.194563 19 1 0 -0.808507 1.673101 1.505062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354129 0.000000 3 C 2.458528 1.461379 0.000000 4 C 2.848627 2.497086 1.459665 0.000000 5 C 2.429458 2.822791 2.503656 1.458722 0.000000 6 C 1.448131 2.437304 2.862495 2.457019 1.354095 7 H 4.604486 3.444212 2.163423 2.798413 4.234589 8 H 1.090156 2.136859 3.458714 3.937787 3.391895 9 H 2.134578 1.089267 2.183295 3.470752 3.911992 10 C 3.694912 2.459601 1.371313 2.471955 3.769580 11 C 4.214431 3.760638 2.461734 1.370317 2.456648 12 H 3.432895 3.913280 3.476294 2.182091 1.090637 13 H 2.180803 3.397219 3.949155 3.456652 2.138302 14 H 4.861425 4.632084 3.451214 2.152616 2.711481 15 S 4.798415 3.877831 2.887396 3.228396 4.350101 16 O 5.981961 4.894936 3.907614 4.433634 5.680130 17 O 4.790757 4.147077 2.976252 2.605351 3.614525 18 H 4.051467 2.705848 2.149363 3.463936 4.643964 19 H 4.924606 4.219773 2.779707 2.170420 3.456389 6 7 8 9 10 6 C 0.000000 7 H 4.935846 0.000000 8 H 2.179533 5.556379 0.000000 9 H 3.437711 3.699626 2.491508 0.000000 10 C 4.228008 1.084911 4.592241 2.663907 0.000000 11 C 3.693246 2.706559 5.303277 4.633107 2.881661 12 H 2.134945 4.941756 4.304890 5.002421 4.640667 13 H 1.087653 6.017461 2.463481 4.306848 5.313835 14 H 4.053889 3.733593 5.924455 5.576274 3.947713 15 S 5.004323 2.520093 5.694439 4.211249 2.347409 16 O 6.330609 2.788667 6.831707 4.992210 2.920444 17 O 4.566974 2.869548 5.794041 4.794822 2.899914 18 H 4.874294 1.792605 4.770354 2.453860 1.082558 19 H 4.614438 2.113526 6.007800 4.922807 2.683193 11 12 13 14 15 11 C 0.000000 12 H 2.660439 0.000000 13 H 4.591019 2.495359 0.000000 14 H 1.083785 2.464472 4.776229 0.000000 15 S 3.099448 4.952970 5.982105 3.787790 0.000000 16 O 4.141242 6.287415 7.340713 4.843076 1.427973 17 O 2.073399 3.947871 5.471677 2.479439 1.453646 18 H 3.961606 5.589352 5.933938 5.022028 2.807083 19 H 1.083746 3.718380 5.569420 1.810962 2.993475 16 17 18 19 16 O 0.000000 17 O 2.597418 0.000000 18 H 3.029298 3.728134 0.000000 19 H 3.694860 2.206998 3.712288 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.716957 -1.139428 -0.448881 2 6 0 1.565018 -1.555208 0.128898 3 6 0 0.582190 -0.606372 0.647923 4 6 0 0.883477 0.815726 0.515693 5 6 0 2.126276 1.197554 -0.145767 6 6 0 3.006507 0.271902 -0.595138 7 1 0 -1.254156 -0.470382 1.783590 8 1 0 3.457133 -1.848675 -0.819758 9 1 0 1.338497 -2.614369 0.244530 10 6 0 -0.635451 -1.044346 1.101826 11 6 0 -0.045196 1.765222 0.853023 12 1 0 2.322324 2.265070 -0.252840 13 1 0 3.942115 0.553271 -1.073111 14 1 0 0.059935 2.804028 0.562474 15 16 0 -1.978685 -0.164984 -0.610707 16 8 0 -3.239468 -0.665859 -0.164997 17 8 0 -1.466184 1.193711 -0.544530 18 1 0 -0.895790 -2.095036 1.116126 19 1 0 -0.864559 1.592719 1.541058 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0064388 0.6932785 0.5934244 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 337.4398046974 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_ts_pm6retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.007428 -0.000394 0.001283 Ang= 0.86 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) = -0.370553662685E-02 A.U. after 16 cycles NFock= 15 Conv=0.98D-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 0.000146103 0.000177312 -0.000047440 2 6 -0.000217224 0.000070952 0.000116465 3 6 0.000974161 0.000310099 -0.000263519 4 6 0.000214856 -0.000640669 -0.000442259 5 6 -0.000138389 0.000044845 0.000185138 6 6 0.000052548 -0.000213667 -0.000015960 7 1 -0.000005917 0.000052499 0.000166552 8 1 0.000001548 -0.000002830 -0.000012167 9 1 -0.000014056 0.000000431 -0.000023397 10 6 -0.000331164 -0.000116237 -0.000168743 11 6 -0.000424937 0.000410648 0.000136678 12 1 -0.000005619 0.000006704 -0.000006606 13 1 -0.000002589 -0.000002448 -0.000007353 14 1 0.000138398 0.000051033 0.000071489 15 16 -0.000254100 -0.000622015 0.000645667 16 8 -0.000512126 0.000028396 -0.000363866 17 8 0.000533660 0.000594070 -0.000210908 18 1 0.000067252 -0.000108906 0.000178860 19 1 -0.000222405 -0.000040217 0.000061370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000974161 RMS 0.000284667 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 0.001146337 RMS 0.000310632 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02098 0.00347 0.00522 0.00822 0.01029 Eigenvalues --- 0.01279 0.01803 0.01956 0.02253 0.02282 Eigenvalues --- 0.02318 0.02617 0.02836 0.03016 0.03058 Eigenvalues --- 0.03460 0.05995 0.07425 0.08123 0.08602 Eigenvalues --- 0.09338 0.10365 0.10724 0.10939 0.11145 Eigenvalues --- 0.11215 0.13165 0.14719 0.14871 0.16357 Eigenvalues --- 0.17838 0.21319 0.25643 0.26220 0.26403 Eigenvalues --- 0.26573 0.27307 0.27428 0.27677 0.28016 Eigenvalues --- 0.34463 0.39689 0.40396 0.44136 0.45782 Eigenvalues --- 0.49751 0.63836 0.64884 0.69255 0.71419 Eigenvalues --- 0.90044 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.71790 -0.31058 0.31030 0.25085 -0.24388 R20 D35 A27 R19 D25 1 -0.15783 0.12238 -0.12135 0.10309 0.09920 RFO step: Lambda0=1.859679508D-06 Lambda=-5.90117670D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00803639 RMS(Int)= 0.00010111 Iteration 2 RMS(Cart)= 0.00012887 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55893 0.00005 0.00000 0.00027 0.00027 2.55920 R2 2.73657 -0.00025 0.00000 -0.00036 -0.00036 2.73621 R3 2.06010 0.00001 0.00000 0.00000 0.00000 2.06010 R4 2.76161 -0.00014 0.00000 -0.00055 -0.00055 2.76105 R5 2.05842 0.00000 0.00000 -0.00003 -0.00003 2.05839 R6 2.75837 -0.00027 0.00000 -0.00097 -0.00097 2.75740 R7 2.59141 0.00035 0.00000 0.00118 0.00118 2.59259 R8 2.75658 -0.00005 0.00000 0.00002 0.00002 2.75660 R9 2.58952 0.00087 0.00000 0.00074 0.00074 2.59026 R10 2.55887 0.00009 0.00000 0.00019 0.00019 2.55906 R11 2.06101 0.00001 0.00000 0.00002 0.00002 2.06103 R12 2.05537 0.00000 0.00000 0.00002 0.00002 2.05538 R13 2.05018 0.00014 0.00000 0.00032 0.00032 2.05051 R14 2.04574 0.00010 0.00000 0.00008 0.00008 2.04582 R15 2.04806 0.00004 0.00000 0.00013 0.00013 2.04819 R16 3.91816 0.00019 0.00000 0.00277 0.00277 3.92092 R17 2.04798 0.00043 0.00000 0.00033 0.00033 2.04831 R18 2.69848 0.00033 0.00000 -0.00062 -0.00062 2.69786 R19 2.74699 0.00083 0.00000 0.00058 0.00058 2.74757 R20 4.17062 -0.00018 0.00000 -0.00804 -0.00804 4.16258 A1 2.10881 -0.00009 0.00000 -0.00014 -0.00014 2.10866 A2 2.12114 0.00005 0.00000 -0.00003 -0.00003 2.12111 A3 2.05324 0.00004 0.00000 0.00017 0.00017 2.05341 A4 2.12269 0.00003 0.00000 -0.00017 -0.00017 2.12252 A5 2.11854 -0.00002 0.00000 -0.00012 -0.00012 2.11842 A6 2.04179 -0.00002 0.00000 0.00029 0.00029 2.04207 A7 2.05056 0.00016 0.00000 0.00059 0.00059 2.05115 A8 2.10291 -0.00019 0.00000 -0.00021 -0.00021 2.10271 A9 2.12284 0.00004 0.00000 -0.00017 -0.00017 2.12267 A10 2.06230 -0.00020 0.00000 -0.00028 -0.00028 2.06202 A11 2.10934 0.00089 0.00000 0.00180 0.00180 2.11114 A12 2.10325 -0.00068 0.00000 -0.00104 -0.00104 2.10221 A13 2.12396 0.00015 0.00000 0.00009 0.00009 2.12404 A14 2.04190 -0.00008 0.00000 0.00013 0.00013 2.04204 A15 2.11726 -0.00007 0.00000 -0.00021 -0.00021 2.11705 A16 2.09755 -0.00004 0.00000 -0.00004 -0.00004 2.09751 A17 2.05839 0.00002 0.00000 0.00012 0.00012 2.05851 A18 2.12725 0.00002 0.00000 -0.00008 -0.00008 2.12716 A19 2.14767 -0.00006 0.00000 -0.00140 -0.00140 2.14627 A20 2.12691 -0.00003 0.00000 -0.00092 -0.00092 2.12599 A21 1.94768 0.00001 0.00000 0.00065 0.00064 1.94832 A22 2.13224 -0.00060 0.00000 -0.00235 -0.00235 2.12989 A23 1.67855 0.00075 0.00000 -0.00140 -0.00140 1.67715 A24 2.16322 0.00030 0.00000 0.00129 0.00129 2.16450 A25 1.72134 -0.00028 0.00000 0.00724 0.00725 1.72859 A26 1.97807 0.00026 0.00000 0.00110 0.00110 1.97917 A27 2.24583 -0.00011 0.00000 0.00289 0.00289 2.24872 A28 2.12933 0.00091 0.00000 0.00174 0.00174 2.13107 A29 1.88400 0.00037 0.00000 -0.00034 -0.00033 1.88367 D1 -0.01946 0.00003 0.00000 -0.00061 -0.00061 -0.02008 D2 -3.14039 0.00003 0.00000 -0.00072 -0.00072 -3.14112 D3 3.12251 0.00001 0.00000 -0.00022 -0.00022 3.12228 D4 0.00158 0.00001 0.00000 -0.00034 -0.00033 0.00124 D5 0.00676 -0.00002 0.00000 -0.00117 -0.00117 0.00559 D6 -3.13346 -0.00003 0.00000 -0.00056 -0.00056 -3.13402 D7 -3.13520 0.00001 0.00000 -0.00155 -0.00155 -3.13674 D8 0.00777 -0.00001 0.00000 -0.00094 -0.00094 0.00683 D9 0.00508 0.00002 0.00000 0.00316 0.00316 0.00824 D10 3.02303 0.00009 0.00000 0.00509 0.00509 3.02811 D11 3.12687 0.00001 0.00000 0.00326 0.00326 3.13013 D12 -0.13836 0.00008 0.00000 0.00519 0.00519 -0.13317 D13 0.02073 -0.00007 0.00000 -0.00392 -0.00392 0.01681 D14 3.02491 -0.00001 0.00000 0.00000 0.00001 3.02492 D15 -2.99572 -0.00013 0.00000 -0.00587 -0.00587 -3.00158 D16 0.00846 -0.00007 0.00000 -0.00195 -0.00194 0.00652 D17 2.77195 -0.00013 0.00000 -0.00162 -0.00162 2.77033 D18 0.02940 0.00013 0.00000 0.00349 0.00349 0.03289 D19 -0.49849 -0.00005 0.00000 0.00044 0.00044 -0.49805 D20 3.04214 0.00021 0.00000 0.00555 0.00555 3.04769 D21 -0.03394 0.00009 0.00000 0.00233 0.00233 -0.03161 D22 3.11982 0.00007 0.00000 0.00158 0.00158 3.12140 D23 -3.03862 -0.00010 0.00000 -0.00181 -0.00180 -3.04043 D24 0.11514 -0.00012 0.00000 -0.00256 -0.00256 0.11258 D25 -2.89717 -0.00024 0.00000 -0.00534 -0.00534 -2.90251 D26 -1.07756 -0.00023 0.00000 0.00186 0.00185 -1.07571 D27 0.40333 -0.00003 0.00000 -0.00571 -0.00571 0.39762 D28 0.10380 -0.00014 0.00000 -0.00126 -0.00126 0.10254 D29 1.92340 -0.00013 0.00000 0.00593 0.00593 1.92933 D30 -2.87889 0.00007 0.00000 -0.00163 -0.00163 -2.88052 D31 0.02048 -0.00004 0.00000 0.00026 0.00026 0.02074 D32 -3.12254 -0.00003 0.00000 -0.00037 -0.00037 -3.12291 D33 -3.13380 -0.00002 0.00000 0.00105 0.00105 -3.13275 D34 0.00636 -0.00001 0.00000 0.00042 0.00042 0.00677 D35 0.96958 0.00115 0.00000 0.00481 0.00481 0.97439 D36 3.13241 0.00066 0.00000 0.00370 0.00370 3.13611 D37 1.81523 0.00056 0.00000 0.03305 0.03304 1.84828 D38 1.32127 0.00057 0.00000 0.03317 0.03317 1.35445 Item Value Threshold Converged? Maximum Force 0.001146 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.041750 0.001800 NO RMS Displacement 0.007989 0.001200 NO Predicted change in Energy=-2.865293D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.693891 -1.198251 -0.431929 2 6 0 1.538083 -1.570493 0.167735 3 6 0 0.582200 -0.584629 0.666867 4 6 0 0.911882 0.825370 0.487029 5 6 0 2.157428 1.159242 -0.194909 6 6 0 3.013438 0.201051 -0.622651 7 1 0 -1.235389 -0.372497 1.820708 8 1 0 3.414414 -1.934834 -0.787929 9 1 0 1.288744 -2.620374 0.316242 10 6 0 -0.639030 -0.981876 1.149578 11 6 0 0.008759 1.806642 0.803742 12 1 0 2.375942 2.218365 -0.336419 13 1 0 3.950945 0.447100 -1.116156 14 1 0 0.138973 2.833400 0.481947 15 16 0 -1.989613 -0.127299 -0.571656 16 8 0 -3.271209 -0.576589 -0.131408 17 8 0 -1.441523 1.219330 -0.558903 18 1 0 -0.918862 -2.026269 1.204005 19 1 0 -0.810051 1.674832 1.501639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354273 0.000000 3 C 2.458277 1.461086 0.000000 4 C 2.848698 2.496845 1.459154 0.000000 5 C 2.429350 2.822508 2.503016 1.458730 0.000000 6 C 1.447941 2.437161 2.862004 2.457172 1.354195 7 H 4.603855 3.443785 2.163325 2.797205 4.233219 8 H 1.090157 2.136974 3.458456 3.937880 3.391900 9 H 2.134627 1.089254 2.183208 3.470496 3.911698 10 C 3.695449 2.459737 1.371939 2.471930 3.769908 11 C 4.214997 3.761433 2.462874 1.370706 2.456260 12 H 3.432708 3.913008 3.475756 2.182195 1.090649 13 H 2.180718 3.397199 3.948681 3.456761 2.138351 14 H 4.859731 4.631469 3.451604 2.151650 2.708339 15 S 4.806420 3.882544 2.890902 3.232193 4.358335 16 O 6.004931 4.920022 3.935234 4.454908 5.699758 17 O 4.791918 4.145982 2.975271 2.605321 3.617811 18 H 4.051405 2.705211 2.149425 3.463744 4.644137 19 H 4.926550 4.221986 2.782152 2.171652 3.456883 6 7 8 9 10 6 C 0.000000 7 H 4.934722 0.000000 8 H 2.179473 5.555767 0.000000 9 H 3.437518 3.699678 2.491512 0.000000 10 C 4.228549 1.085081 4.592653 2.663726 0.000000 11 C 3.693320 2.707540 5.303823 4.634058 2.883586 12 H 2.134920 4.940393 4.304805 5.002136 4.641098 13 H 1.087662 6.016226 2.463576 4.306794 5.314451 14 H 4.051165 3.736164 5.922596 5.576117 3.950613 15 S 5.014073 2.520393 5.702408 4.213242 2.348834 16 O 6.351600 2.827892 6.853714 5.017033 2.955258 17 O 4.570299 2.870357 5.794940 4.792032 2.899691 18 H 4.874486 1.793174 4.770057 2.452470 1.082602 19 H 4.615593 2.115248 6.009817 4.925332 2.685385 11 12 13 14 15 11 C 0.000000 12 H 2.659519 0.000000 13 H 4.590773 2.495196 0.000000 14 H 1.083853 2.460086 4.772787 0.000000 15 S 3.102474 4.961407 5.993050 3.795615 0.000000 16 O 4.160828 6.304294 7.360515 4.861437 1.427644 17 O 2.074863 3.952293 5.475910 2.487279 1.453952 18 H 3.963824 5.589774 5.934284 5.025611 2.811684 19 H 1.083920 3.718123 5.570212 1.811821 2.989581 16 17 18 19 16 O 0.000000 17 O 2.599198 0.000000 18 H 3.068947 3.730273 0.000000 19 H 3.713898 2.202742 3.714644 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720234 -1.140366 -0.450762 2 6 0 1.568284 -1.555082 0.128096 3 6 0 0.587054 -0.605299 0.647589 4 6 0 0.886969 0.816205 0.511552 5 6 0 2.130117 1.196938 -0.149902 6 6 0 3.010335 0.270546 -0.598073 7 1 0 -1.243682 -0.466650 1.791773 8 1 0 3.459561 -1.850348 -0.821929 9 1 0 1.340998 -2.614041 0.243949 10 6 0 -0.628839 -1.043012 1.108270 11 6 0 -0.039996 1.767881 0.849020 12 1 0 2.326329 2.264256 -0.258753 13 1 0 3.946000 0.551291 -1.076322 14 1 0 0.070054 2.806197 0.558283 15 16 0 -1.984509 -0.168162 -0.598721 16 8 0 -3.259274 -0.657960 -0.182502 17 8 0 -1.466347 1.189150 -0.542257 18 1 0 -0.886000 -2.094403 1.129989 19 1 0 -0.861102 1.597914 1.535882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0101302 0.6900353 0.5910293 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 337.2326781979 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_ts_pm6retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000659 -0.000502 0.000264 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) = -0.371881879011E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-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 0.000010775 -0.000002450 0.000007987 2 6 -0.000000659 -0.000001119 -0.000008605 3 6 -0.000029209 0.000005343 0.000010876 4 6 0.000059016 -0.000014839 -0.000142021 5 6 -0.000007923 0.000010407 0.000006901 6 6 -0.000004625 -0.000009394 -0.000013226 7 1 0.000010114 -0.000009901 -0.000014407 8 1 -0.000002511 0.000001946 -0.000003113 9 1 -0.000007361 -0.000000677 -0.000014073 10 6 -0.000215656 0.000061944 0.000082762 11 6 -0.000061810 -0.000036643 0.000112456 12 1 0.000002375 -0.000000935 0.000007670 13 1 0.000002043 -0.000000989 0.000002523 14 1 -0.000094569 0.000018510 0.000046081 15 16 -0.000123239 0.000066988 -0.000278141 16 8 0.000262773 -0.000054027 0.000261208 17 8 0.000187742 -0.000054754 -0.000077940 18 1 -0.000010080 0.000013233 -0.000011755 19 1 0.000022806 0.000007357 0.000024816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278141 RMS 0.000083348 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 0.000697999 RMS 0.000172906 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02191 0.00447 0.00698 0.00821 0.01030 Eigenvalues --- 0.01279 0.01794 0.01905 0.02250 0.02285 Eigenvalues --- 0.02403 0.02604 0.02841 0.03010 0.03058 Eigenvalues --- 0.03463 0.06068 0.07520 0.08135 0.08619 Eigenvalues --- 0.09358 0.10367 0.10726 0.10939 0.11145 Eigenvalues --- 0.11215 0.13263 0.14719 0.14871 0.16372 Eigenvalues --- 0.17991 0.21379 0.25682 0.26221 0.26405 Eigenvalues --- 0.26581 0.27309 0.27432 0.27684 0.28016 Eigenvalues --- 0.34532 0.39692 0.40395 0.44137 0.45813 Eigenvalues --- 0.49772 0.64045 0.64890 0.69275 0.71446 Eigenvalues --- 0.90524 Eigenvectors required to have negative eigenvalues: R16 D27 D19 D30 D17 1 -0.71661 0.31171 -0.30920 0.25082 -0.24500 R20 D35 A27 R19 D25 1 -0.15921 0.13492 -0.12173 0.10557 0.10022 RFO step: Lambda0=4.563683504D-07 Lambda=-1.60291538D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00482463 RMS(Int)= 0.00002994 Iteration 2 RMS(Cart)= 0.00003364 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55920 0.00005 0.00000 -0.00007 -0.00007 2.55913 R2 2.73621 0.00006 0.00000 0.00016 0.00016 2.73637 R3 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R4 2.76105 -0.00001 0.00000 0.00011 0.00011 2.76116 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75740 -0.00007 0.00000 0.00052 0.00052 2.75792 R7 2.59259 0.00019 0.00000 -0.00033 -0.00033 2.59226 R8 2.75660 -0.00005 0.00000 -0.00002 -0.00002 2.75658 R9 2.59026 -0.00014 0.00000 -0.00038 -0.00038 2.58987 R10 2.55906 0.00003 0.00000 -0.00007 -0.00007 2.55899 R11 2.06103 0.00000 0.00000 -0.00002 -0.00002 2.06101 R12 2.05538 0.00000 0.00000 0.00001 0.00001 2.05539 R13 2.05051 -0.00002 0.00000 -0.00009 -0.00009 2.05042 R14 2.04582 -0.00001 0.00000 -0.00003 -0.00003 2.04579 R15 2.04819 -0.00001 0.00000 -0.00008 -0.00008 2.04810 R16 3.92092 -0.00026 0.00000 0.00595 0.00595 3.92688 R17 2.04831 -0.00017 0.00000 -0.00010 -0.00010 2.04822 R18 2.69786 -0.00014 0.00000 0.00025 0.00025 2.69811 R19 2.74757 -0.00006 0.00000 -0.00026 -0.00026 2.74731 R20 4.16258 0.00018 0.00000 0.00773 0.00773 4.17030 A1 2.10866 0.00003 0.00000 0.00012 0.00012 2.10878 A2 2.12111 -0.00002 0.00000 -0.00001 -0.00001 2.12111 A3 2.05341 -0.00002 0.00000 -0.00011 -0.00011 2.05330 A4 2.12252 -0.00004 0.00000 -0.00004 -0.00004 2.12248 A5 2.11842 0.00002 0.00000 0.00006 0.00006 2.11848 A6 2.04207 0.00002 0.00000 -0.00002 -0.00002 2.04205 A7 2.05115 -0.00004 0.00000 -0.00017 -0.00017 2.05099 A8 2.10271 0.00019 0.00000 0.00031 0.00031 2.10302 A9 2.12267 -0.00015 0.00000 -0.00013 -0.00013 2.12254 A10 2.06202 0.00016 0.00000 0.00018 0.00018 2.06220 A11 2.11114 -0.00061 0.00000 -0.00096 -0.00096 2.11017 A12 2.10221 0.00045 0.00000 0.00082 0.00082 2.10303 A13 2.12404 -0.00011 0.00000 -0.00014 -0.00014 2.12390 A14 2.04204 0.00005 0.00000 -0.00003 -0.00003 2.04201 A15 2.11705 0.00006 0.00000 0.00017 0.00017 2.11722 A16 2.09751 0.00000 0.00000 0.00009 0.00009 2.09760 A17 2.05851 0.00000 0.00000 -0.00010 -0.00010 2.05841 A18 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A19 2.14627 0.00000 0.00000 0.00048 0.00048 2.14675 A20 2.12599 0.00001 0.00000 0.00046 0.00046 2.12645 A21 1.94832 0.00000 0.00000 -0.00023 -0.00023 1.94809 A22 2.12989 0.00032 0.00000 0.00114 0.00114 2.13103 A23 1.67715 -0.00070 0.00000 -0.00321 -0.00321 1.67394 A24 2.16450 -0.00013 0.00000 -0.00021 -0.00021 2.16430 A25 1.72859 0.00029 0.00000 0.00093 0.00093 1.72952 A26 1.97917 -0.00016 0.00000 -0.00077 -0.00077 1.97840 A27 2.24872 0.00012 0.00000 -0.00110 -0.00110 2.24761 A28 2.13107 -0.00055 0.00000 -0.00243 -0.00244 2.12863 A29 1.88367 -0.00031 0.00000 -0.00552 -0.00552 1.87816 D1 -0.02008 -0.00002 0.00000 -0.00009 -0.00009 -0.02016 D2 -3.14112 -0.00002 0.00000 -0.00020 -0.00020 -3.14132 D3 3.12228 0.00000 0.00000 0.00002 0.00002 3.12230 D4 0.00124 -0.00001 0.00000 -0.00009 -0.00009 0.00115 D5 0.00559 0.00000 0.00000 -0.00081 -0.00081 0.00478 D6 -3.13402 0.00001 0.00000 -0.00086 -0.00086 -3.13488 D7 -3.13674 -0.00001 0.00000 -0.00091 -0.00091 -3.13766 D8 0.00683 0.00000 0.00000 -0.00096 -0.00096 0.00587 D9 0.00824 0.00001 0.00000 0.00192 0.00192 0.01016 D10 3.02811 -0.00002 0.00000 0.00208 0.00208 3.03019 D11 3.13013 0.00002 0.00000 0.00203 0.00203 3.13217 D12 -0.13317 -0.00002 0.00000 0.00218 0.00218 -0.13099 D13 0.01681 0.00000 0.00000 -0.00283 -0.00283 0.01398 D14 3.02492 0.00000 0.00000 -0.00243 -0.00243 3.02249 D15 -3.00158 0.00001 0.00000 -0.00302 -0.00302 -3.00460 D16 0.00652 0.00001 0.00000 -0.00262 -0.00262 0.00390 D17 2.77033 0.00002 0.00000 0.00241 0.00241 2.77274 D18 0.03289 0.00000 0.00000 0.00026 0.00026 0.03315 D19 -0.49805 -0.00001 0.00000 0.00257 0.00257 -0.49548 D20 3.04769 -0.00003 0.00000 0.00042 0.00042 3.04811 D21 -0.03161 -0.00002 0.00000 0.00207 0.00207 -0.02954 D22 3.12140 -0.00002 0.00000 0.00187 0.00187 3.12326 D23 -3.04043 0.00007 0.00000 0.00181 0.00181 -3.03861 D24 0.11258 0.00007 0.00000 0.00161 0.00161 0.11419 D25 -2.90251 0.00013 0.00000 -0.00147 -0.00147 -2.90397 D26 -1.07571 0.00010 0.00000 -0.00220 -0.00220 -1.07790 D27 0.39762 -0.00007 0.00000 -0.00273 -0.00273 0.39489 D28 0.10254 0.00010 0.00000 -0.00111 -0.00111 0.10142 D29 1.92933 0.00007 0.00000 -0.00184 -0.00184 1.92749 D30 -2.88052 -0.00010 0.00000 -0.00237 -0.00237 -2.88290 D31 0.02074 0.00002 0.00000 -0.00022 -0.00022 0.02052 D32 -3.12291 0.00001 0.00000 -0.00018 -0.00018 -3.12309 D33 -3.13275 0.00002 0.00000 -0.00002 -0.00002 -3.13277 D34 0.00677 0.00001 0.00000 0.00003 0.00003 0.00681 D35 0.97439 -0.00042 0.00000 0.00992 0.00992 0.98431 D36 3.13611 -0.00020 0.00000 0.01048 0.01048 -3.13660 D37 1.84828 -0.00038 0.00000 -0.02278 -0.02278 1.82549 D38 1.35445 -0.00035 0.00000 -0.01875 -0.01875 1.33570 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.028922 0.001800 NO RMS Displacement 0.004820 0.001200 NO Predicted change in Energy=-7.796725D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.692816 -1.197943 -0.432980 2 6 0 1.536512 -1.570209 0.165629 3 6 0 0.581422 -0.584304 0.666360 4 6 0 0.911660 0.825901 0.486926 5 6 0 2.158361 1.159802 -0.192857 6 6 0 3.013866 0.201450 -0.621133 7 1 0 -1.235902 -0.371024 1.820552 8 1 0 3.412727 -1.934544 -0.790184 9 1 0 1.286027 -2.620116 0.312005 10 6 0 -0.639323 -0.981005 1.150242 11 6 0 0.007552 1.806269 0.802749 12 1 0 2.377922 2.218961 -0.332386 13 1 0 3.952186 0.447326 -1.113191 14 1 0 0.137073 2.833764 0.483186 15 16 0 -1.988353 -0.129956 -0.574748 16 8 0 -3.265146 -0.574918 -0.116103 17 8 0 -1.436935 1.215213 -0.569203 18 1 0 -0.920028 -2.025131 1.204981 19 1 0 -0.813415 1.672685 1.497688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354235 0.000000 3 C 2.458269 1.461143 0.000000 4 C 2.848629 2.497001 1.459429 0.000000 5 C 2.429457 2.822794 2.503376 1.458717 0.000000 6 C 1.448024 2.437282 2.862137 2.457031 1.354159 7 H 4.604023 3.444284 2.163403 2.797000 4.232997 8 H 1.090159 2.136937 3.458462 3.937817 3.391933 9 H 2.134628 1.089254 2.183247 3.470704 3.911985 10 C 3.695511 2.459854 1.371762 2.471932 3.770146 11 C 4.214613 3.760884 2.462269 1.370502 2.456650 12 H 3.432857 3.913285 3.476090 2.182158 1.090639 13 H 2.180736 3.397250 3.948812 3.456659 2.138328 14 H 4.860642 4.631873 3.451693 2.152094 2.710126 15 S 4.803545 3.879067 2.889728 3.232784 4.359421 16 O 5.998824 4.911813 3.925357 4.446532 5.694697 17 O 4.785052 4.140041 2.972986 2.604394 3.615364 18 H 4.052135 2.705881 2.149522 3.463967 4.644806 19 H 4.925611 4.220534 2.780410 2.171306 3.457231 6 7 8 9 10 6 C 0.000000 7 H 4.934580 0.000000 8 H 2.179481 5.556104 0.000000 9 H 3.437646 3.700575 2.491522 0.000000 10 C 4.228683 1.085034 4.592777 2.663888 0.000000 11 C 3.693346 2.706050 5.303427 4.633381 2.882377 12 H 2.134983 4.939928 4.304881 5.002414 4.641308 13 H 1.087668 6.016046 2.463463 4.306830 5.314623 14 H 4.052719 3.734203 5.923524 5.576218 3.949711 15 S 5.013400 2.522253 5.698651 4.208182 2.349416 16 O 6.346952 2.812478 6.848136 5.007923 2.943379 17 O 4.565090 2.875325 5.786970 4.785478 2.901043 18 H 4.875230 1.792979 4.770917 2.453180 1.082585 19 H 4.615411 2.111749 6.008888 4.923581 2.681996 11 12 13 14 15 11 C 0.000000 12 H 2.660357 0.000000 13 H 4.591045 2.495327 0.000000 14 H 1.083809 2.462629 4.774787 0.000000 15 S 3.103241 4.963921 5.992761 3.797407 0.000000 16 O 4.150288 6.300536 7.357245 4.853180 1.427777 17 O 2.078014 3.951801 5.470668 2.490930 1.453813 18 H 3.962552 5.590374 5.935102 5.024670 2.810773 19 H 1.083869 3.719170 5.570382 1.811283 2.987472 16 17 18 19 16 O 0.000000 17 O 2.598504 0.000000 18 H 3.057444 3.730248 0.000000 19 H 3.696894 2.206830 3.710915 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.717909 -1.140803 -0.450956 2 6 0 1.564812 -1.555417 0.125599 3 6 0 0.584588 -0.605565 0.647019 4 6 0 0.886027 0.816101 0.513110 5 6 0 2.131008 1.196748 -0.144908 6 6 0 3.010468 0.270128 -0.593988 7 1 0 -1.246623 -0.465847 1.790460 8 1 0 3.456453 -1.850845 -0.823568 9 1 0 1.335661 -2.614343 0.238032 10 6 0 -0.631435 -1.042490 1.107580 11 6 0 -0.041541 1.767097 0.850011 12 1 0 2.328987 2.264057 -0.250502 13 1 0 3.947444 0.550598 -1.069839 14 1 0 0.068630 2.806306 0.562698 15 16 0 -1.983710 -0.168371 -0.603276 16 8 0 -3.254517 -0.653946 -0.169901 17 8 0 -1.461325 1.187388 -0.552233 18 1 0 -0.890144 -2.093503 1.128320 19 1 0 -0.865324 1.595186 1.533092 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0102046 0.6908691 0.5918943 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 337.3010384847 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_ts_pm6retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 0.000230 0.000229 Ang= 0.04 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) = -0.372752620081E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-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 -0.000001601 -0.000004607 -0.000000338 2 6 0.000000797 0.000002612 -0.000000472 3 6 0.000014394 -0.000010683 0.000027755 4 6 -0.000052977 0.000023662 -0.000022715 5 6 0.000011303 0.000003777 -0.000018131 6 6 -0.000002267 0.000007024 -0.000000619 7 1 -0.000009978 0.000010691 -0.000003598 8 1 0.000001061 -0.000000205 -0.000000326 9 1 -0.000000250 -0.000000858 -0.000000494 10 6 0.000010295 -0.000034754 -0.000005203 11 6 0.000119978 0.000016967 0.000088146 12 1 -0.000000256 0.000001277 0.000000827 13 1 0.000001137 -0.000000368 -0.000000629 14 1 -0.000032030 -0.000014786 -0.000005929 15 16 -0.000038591 0.000039026 -0.000028761 16 8 -0.000001703 -0.000005499 0.000023116 17 8 0.000016072 -0.000021541 -0.000054498 18 1 0.000005537 -0.000010082 0.000016563 19 1 -0.000040922 -0.000001653 -0.000014692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119978 RMS 0.000026897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087281 RMS 0.000024545 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02469 0.00502 0.00627 0.00811 0.01028 Eigenvalues --- 0.01280 0.01776 0.01885 0.02249 0.02279 Eigenvalues --- 0.02410 0.02588 0.02840 0.03040 0.03063 Eigenvalues --- 0.03441 0.06094 0.07543 0.08135 0.08622 Eigenvalues --- 0.09360 0.10368 0.10727 0.10939 0.11145 Eigenvalues --- 0.11215 0.13301 0.14719 0.14871 0.16375 Eigenvalues --- 0.18034 0.21391 0.25687 0.26221 0.26406 Eigenvalues --- 0.26583 0.27310 0.27433 0.27690 0.28016 Eigenvalues --- 0.34654 0.39691 0.40396 0.44150 0.45854 Eigenvalues --- 0.49792 0.64180 0.64895 0.69271 0.71462 Eigenvalues --- 0.90855 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.73011 -0.31137 0.30934 0.25794 -0.24856 R20 A27 R19 D15 D25 1 -0.16554 -0.11426 0.10958 0.09165 0.08896 RFO step: Lambda0=2.076162221D-07 Lambda=-6.43544297D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148742 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55913 0.00000 0.00000 0.00005 0.00005 2.55918 R2 2.73637 0.00000 0.00000 -0.00006 -0.00006 2.73631 R3 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R4 2.76116 0.00000 0.00000 -0.00008 -0.00008 2.76108 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75792 0.00005 0.00000 -0.00014 -0.00014 2.75778 R7 2.59226 0.00001 0.00000 0.00019 0.00019 2.59244 R8 2.75658 0.00002 0.00000 -0.00004 -0.00004 2.75654 R9 2.58987 0.00000 0.00000 0.00012 0.00012 2.59000 R10 2.55899 -0.00001 0.00000 0.00004 0.00004 2.55903 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05539 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05042 0.00001 0.00000 0.00008 0.00008 2.05050 R14 2.04579 0.00001 0.00000 0.00002 0.00002 2.04581 R15 2.04810 -0.00002 0.00000 -0.00005 -0.00005 2.04805 R16 3.92688 0.00006 0.00000 -0.00191 -0.00191 3.92497 R17 2.04822 0.00002 0.00000 0.00011 0.00011 2.04833 R18 2.69811 0.00001 0.00000 0.00020 0.00020 2.69831 R19 2.74731 -0.00002 0.00000 0.00030 0.00030 2.74761 R20 4.17030 0.00000 0.00000 0.00066 0.00066 4.17096 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12111 0.00000 0.00000 -0.00002 -0.00002 2.12109 A3 2.05330 0.00000 0.00000 0.00002 0.00002 2.05332 A4 2.12248 0.00001 0.00000 0.00001 0.00001 2.12249 A5 2.11848 -0.00001 0.00000 -0.00003 -0.00003 2.11845 A6 2.04205 -0.00001 0.00000 0.00002 0.00002 2.04208 A7 2.05099 -0.00001 0.00000 -0.00001 -0.00001 2.05097 A8 2.10302 -0.00004 0.00000 -0.00002 -0.00002 2.10300 A9 2.12254 0.00005 0.00000 -0.00001 -0.00001 2.12253 A10 2.06220 -0.00002 0.00000 0.00006 0.00006 2.06226 A11 2.11017 0.00009 0.00000 -0.00003 -0.00003 2.11014 A12 2.10303 -0.00007 0.00000 -0.00005 -0.00005 2.10298 A13 2.12390 0.00001 0.00000 -0.00003 -0.00003 2.12387 A14 2.04201 -0.00001 0.00000 0.00002 0.00002 2.04203 A15 2.11722 0.00000 0.00000 0.00001 0.00001 2.11724 A16 2.09760 0.00000 0.00000 -0.00002 -0.00002 2.09758 A17 2.05841 0.00000 0.00000 0.00003 0.00003 2.05844 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14675 0.00000 0.00000 -0.00013 -0.00013 2.14662 A20 2.12645 0.00000 0.00000 -0.00012 -0.00012 2.12633 A21 1.94809 0.00000 0.00000 -0.00014 -0.00014 1.94795 A22 2.13103 -0.00001 0.00000 0.00017 0.00017 2.13119 A23 1.67394 0.00009 0.00000 -0.00077 -0.00077 1.67317 A24 2.16430 0.00001 0.00000 0.00004 0.00004 2.16434 A25 1.72952 -0.00008 0.00000 -0.00084 -0.00084 1.72868 A26 1.97840 0.00000 0.00000 -0.00014 -0.00014 1.97826 A27 2.24761 0.00000 0.00000 -0.00077 -0.00077 2.24685 A28 2.12863 0.00004 0.00000 -0.00028 -0.00028 2.12835 A29 1.87816 0.00002 0.00000 -0.00179 -0.00179 1.87637 D1 -0.02016 0.00000 0.00000 0.00006 0.00006 -0.02011 D2 -3.14132 0.00000 0.00000 -0.00002 -0.00002 -3.14133 D3 3.12230 0.00000 0.00000 0.00005 0.00005 3.12235 D4 0.00115 0.00000 0.00000 -0.00002 -0.00002 0.00113 D5 0.00478 0.00000 0.00000 0.00018 0.00018 0.00496 D6 -3.13488 0.00000 0.00000 0.00017 0.00017 -3.13470 D7 -3.13766 0.00000 0.00000 0.00018 0.00018 -3.13747 D8 0.00587 0.00000 0.00000 0.00018 0.00018 0.00605 D9 0.01016 0.00000 0.00000 -0.00039 -0.00039 0.00977 D10 3.03019 0.00001 0.00000 -0.00076 -0.00076 3.02943 D11 3.13217 0.00000 0.00000 -0.00032 -0.00032 3.13185 D12 -0.13099 0.00001 0.00000 -0.00069 -0.00069 -0.13167 D13 0.01398 0.00000 0.00000 0.00049 0.00049 0.01447 D14 3.02249 0.00001 0.00000 0.00030 0.00030 3.02278 D15 -3.00460 -0.00001 0.00000 0.00086 0.00086 -3.00375 D16 0.00390 0.00000 0.00000 0.00067 0.00067 0.00457 D17 2.77274 0.00001 0.00000 -0.00078 -0.00078 2.77196 D18 0.03315 0.00001 0.00000 0.00044 0.00044 0.03359 D19 -0.49548 0.00001 0.00000 -0.00116 -0.00116 -0.49664 D20 3.04811 0.00002 0.00000 0.00006 0.00006 3.04817 D21 -0.02954 0.00001 0.00000 -0.00028 -0.00028 -0.02982 D22 3.12326 0.00001 0.00000 -0.00029 -0.00029 3.12297 D23 -3.03861 -0.00001 0.00000 -0.00009 -0.00009 -3.03870 D24 0.11419 -0.00001 0.00000 -0.00010 -0.00010 0.11409 D25 -2.90397 -0.00001 0.00000 0.00042 0.00042 -2.90355 D26 -1.07790 -0.00005 0.00000 -0.00107 -0.00107 -1.07898 D27 0.39489 -0.00003 0.00000 -0.00014 -0.00014 0.39475 D28 0.10142 0.00000 0.00000 0.00023 0.00023 0.10166 D29 1.92749 -0.00004 0.00000 -0.00126 -0.00126 1.92623 D30 -2.88290 -0.00002 0.00000 -0.00033 -0.00033 -2.88322 D31 0.02052 -0.00001 0.00000 -0.00006 -0.00006 0.02045 D32 -3.12309 0.00000 0.00000 -0.00006 -0.00006 -3.12315 D33 -3.13277 -0.00001 0.00000 -0.00005 -0.00005 -3.13282 D34 0.00681 0.00000 0.00000 -0.00005 -0.00005 0.00676 D35 0.98431 0.00004 0.00000 0.00397 0.00397 0.98828 D36 -3.13660 0.00004 0.00000 0.00375 0.00375 -3.13285 D37 1.82549 -0.00002 0.00000 -0.00493 -0.00493 1.82056 D38 1.33570 -0.00002 0.00000 -0.00381 -0.00380 1.33189 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.008018 0.001800 NO RMS Displacement 0.001488 0.001200 NO Predicted change in Energy=-2.179563D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.693290 -1.197808 -0.432606 2 6 0 1.537007 -1.570329 0.165945 3 6 0 0.581488 -0.584662 0.666208 4 6 0 0.911455 0.825540 0.486838 5 6 0 2.158031 1.159774 -0.192968 6 6 0 3.013870 0.201616 -0.621075 7 1 0 -1.236335 -0.372064 1.819837 8 1 0 3.413502 -1.934267 -0.789505 9 1 0 1.286887 -2.620294 0.312534 10 6 0 -0.639616 -0.981654 1.149228 11 6 0 0.007036 1.805739 0.802574 12 1 0 2.377229 2.218985 -0.332679 13 1 0 3.952092 0.447718 -1.113208 14 1 0 0.136013 2.833213 0.482816 15 16 0 -1.988639 -0.129463 -0.574371 16 8 0 -3.265639 -0.570675 -0.112357 17 8 0 -1.434574 1.214795 -0.570919 18 1 0 -0.919950 -2.025892 1.203903 19 1 0 -0.814124 1.671948 1.497337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354261 0.000000 3 C 2.458260 1.461101 0.000000 4 C 2.848552 2.496893 1.459357 0.000000 5 C 2.429429 2.822756 2.503343 1.458698 0.000000 6 C 1.447992 2.437276 2.862134 2.457010 1.354180 7 H 4.604052 3.444216 2.163456 2.797167 4.233158 8 H 1.090162 2.136953 3.458443 3.937743 3.391925 9 H 2.134635 1.089255 2.183225 3.470606 3.911949 10 C 3.695562 2.459892 1.371863 2.471949 3.770150 11 C 4.214608 3.760843 2.462237 1.370566 2.456655 12 H 3.432835 3.913247 3.476046 2.182153 1.090639 13 H 2.180725 3.397261 3.948810 3.456641 2.138345 14 H 4.860740 4.631887 3.451660 2.152226 2.710284 15 S 4.804365 3.879993 2.889948 3.232452 4.359183 16 O 6.000390 4.913468 3.925143 4.444836 5.693605 17 O 4.783204 4.138862 2.972043 2.602734 3.612850 18 H 4.052084 2.705833 2.149553 3.463942 4.644748 19 H 4.925660 4.220519 2.780432 2.171437 3.457334 6 7 8 9 10 6 C 0.000000 7 H 4.934713 0.000000 8 H 2.179465 5.556088 0.000000 9 H 3.437626 3.700426 2.491508 0.000000 10 C 4.228718 1.085076 4.592811 2.663947 0.000000 11 C 3.693377 2.706219 5.303429 4.633350 2.882341 12 H 2.135008 4.940112 4.304887 5.002377 4.641281 13 H 1.087668 6.016192 2.463476 4.306827 5.314650 14 H 4.052893 3.734269 5.923648 5.576222 3.949546 15 S 5.013671 2.521319 5.699713 4.209502 2.348805 16 O 6.347240 2.809074 6.850462 5.010685 2.942193 17 O 4.562642 2.876306 5.785171 4.784846 2.900905 18 H 4.875169 1.792937 4.770836 2.453157 1.082594 19 H 4.615526 2.111931 6.008931 4.923550 2.682021 11 12 13 14 15 11 C 0.000000 12 H 2.660336 0.000000 13 H 4.591068 2.495356 0.000000 14 H 1.083782 2.462795 4.774970 0.000000 15 S 3.102210 4.963309 5.992977 3.795951 0.000000 16 O 4.146667 6.298627 7.357613 4.848909 1.427884 17 O 2.077002 3.949051 5.467966 2.489253 1.453970 18 H 3.962546 5.590300 5.935027 5.024533 2.810836 19 H 1.083928 3.719267 5.570503 1.811229 2.986057 16 17 18 19 16 O 0.000000 17 O 2.598265 0.000000 18 H 3.058178 3.730534 0.000000 19 H 3.691936 2.207177 3.710973 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718939 -1.139333 -0.451020 2 6 0 1.565888 -1.555240 0.124757 3 6 0 0.584671 -0.606533 0.646281 4 6 0 0.885244 0.815378 0.513821 5 6 0 2.130114 1.197511 -0.143503 6 6 0 3.010444 0.271889 -0.592997 7 1 0 -1.247412 -0.469349 1.788731 8 1 0 3.458202 -1.848567 -0.823754 9 1 0 1.337539 -2.614426 0.236370 10 6 0 -0.631636 -1.044691 1.105217 11 6 0 -0.043149 1.765481 0.851227 12 1 0 2.327287 2.265053 -0.248247 13 1 0 3.947330 0.553437 -1.068388 14 1 0 0.066099 2.804974 0.564696 15 16 0 -1.983835 -0.168512 -0.603804 16 8 0 -3.254869 -0.651410 -0.167761 17 8 0 -1.459384 1.186644 -0.553467 18 1 0 -0.889510 -2.095940 1.124857 19 1 0 -0.867242 1.592373 1.533728 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114443 0.6908896 0.5919542 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 337.3198342765 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_ts_pm6retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000396 0.000065 -0.000100 Ang= -0.05 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) = -0.372779821964E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007215 0.000008154 -0.000002705 2 6 -0.000010004 0.000002240 0.000004483 3 6 0.000039145 0.000013448 -0.000018702 4 6 0.000022629 -0.000031800 -0.000007922 5 6 -0.000008810 0.000003970 0.000010020 6 6 0.000002050 -0.000011091 -0.000000997 7 1 0.000005488 -0.000002244 0.000012650 8 1 -0.000000202 0.000000062 -0.000000162 9 1 -0.000000221 0.000000015 -0.000000762 10 6 -0.000042102 0.000008782 -0.000006113 11 6 -0.000052103 0.000005446 -0.000020719 12 1 -0.000000008 -0.000000074 -0.000000018 13 1 -0.000000164 0.000000011 -0.000000199 14 1 0.000003311 0.000003709 0.000004254 15 16 -0.000002516 -0.000033185 0.000008215 16 8 -0.000002154 -0.000002107 0.000001777 17 8 0.000034762 0.000034823 0.000013855 18 1 -0.000000498 -0.000000862 0.000000531 19 1 0.000004181 0.000000704 0.000002516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052103 RMS 0.000015302 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 0.000048051 RMS 0.000012054 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02800 0.00476 0.00749 0.00814 0.01030 Eigenvalues --- 0.01282 0.01775 0.01884 0.02249 0.02277 Eigenvalues --- 0.02413 0.02588 0.02837 0.03052 0.03114 Eigenvalues --- 0.03434 0.06106 0.07537 0.08134 0.08617 Eigenvalues --- 0.09360 0.10368 0.10726 0.10939 0.11145 Eigenvalues --- 0.11215 0.13315 0.14719 0.14871 0.16377 Eigenvalues --- 0.18053 0.21405 0.25689 0.26221 0.26406 Eigenvalues --- 0.26585 0.27310 0.27433 0.27695 0.28016 Eigenvalues --- 0.34754 0.39691 0.40404 0.44173 0.45881 Eigenvalues --- 0.49801 0.64255 0.64898 0.69270 0.71471 Eigenvalues --- 0.91075 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.71765 -0.31503 0.28785 -0.25287 0.23624 D35 R20 A27 R19 D36 1 0.15672 -0.14297 -0.11938 0.11245 0.11073 RFO step: Lambda0=9.383181732D-08 Lambda=-4.63949792D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043996 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00001 0.00000 -0.00002 -0.00002 2.55917 R2 2.73631 0.00000 0.00000 0.00003 0.00003 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76108 -0.00001 0.00000 0.00002 0.00002 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75778 -0.00003 0.00000 0.00007 0.00007 2.75786 R7 2.59244 0.00003 0.00000 -0.00005 -0.00005 2.59239 R8 2.75654 -0.00001 0.00000 0.00004 0.00004 2.75658 R9 2.59000 0.00002 0.00000 -0.00008 -0.00008 2.58992 R10 2.55903 0.00001 0.00000 -0.00002 -0.00002 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04805 R16 3.92497 -0.00004 0.00000 0.00135 0.00135 3.92631 R17 2.04833 0.00000 0.00000 -0.00003 -0.00003 2.04830 R18 2.69831 0.00000 0.00000 -0.00004 -0.00004 2.69827 R19 2.74761 0.00003 0.00000 -0.00010 -0.00010 2.74751 R20 4.17096 0.00000 0.00000 -0.00002 -0.00002 4.17094 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00001 0.00001 2.12110 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00001 0.00001 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05098 A8 2.10300 0.00002 0.00000 0.00002 0.00002 2.10303 A9 2.12253 -0.00002 0.00000 -0.00001 -0.00001 2.12252 A10 2.06226 0.00001 0.00000 -0.00002 -0.00002 2.06224 A11 2.11014 -0.00003 0.00000 0.00005 0.00005 2.11018 A12 2.10298 0.00002 0.00000 -0.00001 -0.00001 2.10297 A13 2.12387 -0.00001 0.00000 0.00000 0.00000 2.12387 A14 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04201 A15 2.11724 0.00000 0.00000 0.00001 0.00001 2.11725 A16 2.09758 0.00000 0.00000 0.00002 0.00002 2.09759 A17 2.05844 0.00000 0.00000 -0.00002 -0.00002 2.05842 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A20 2.12633 0.00000 0.00000 0.00006 0.00006 2.12640 A21 1.94795 0.00000 0.00000 0.00004 0.00004 1.94799 A22 2.13119 0.00001 0.00000 0.00002 0.00002 2.13121 A23 1.67317 -0.00005 0.00000 -0.00006 -0.00006 1.67311 A24 2.16434 0.00000 0.00000 0.00005 0.00005 2.16439 A25 1.72868 0.00003 0.00000 0.00043 0.00043 1.72911 A26 1.97826 -0.00001 0.00000 -0.00003 -0.00003 1.97823 A27 2.24685 0.00000 0.00000 0.00016 0.00016 2.24701 A28 2.12835 -0.00002 0.00000 -0.00010 -0.00010 2.12825 A29 1.87637 -0.00002 0.00000 0.00001 0.00001 1.87637 D1 -0.02011 0.00000 0.00000 -0.00002 -0.00002 -0.02013 D2 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D3 3.12235 0.00000 0.00000 -0.00002 -0.00002 3.12234 D4 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00496 0.00000 0.00000 -0.00014 -0.00014 0.00481 D6 -3.13470 0.00000 0.00000 -0.00014 -0.00014 -3.13484 D7 -3.13747 0.00000 0.00000 -0.00015 -0.00015 -3.13762 D8 0.00605 0.00000 0.00000 -0.00014 -0.00014 0.00591 D9 0.00977 0.00000 0.00000 0.00034 0.00034 0.01011 D10 3.02943 0.00000 0.00000 0.00050 0.00050 3.02993 D11 3.13185 0.00000 0.00000 0.00033 0.00033 3.13217 D12 -0.13167 0.00000 0.00000 0.00048 0.00048 -0.13119 D13 0.01447 0.00000 0.00000 -0.00050 -0.00050 0.01397 D14 3.02278 0.00000 0.00000 -0.00037 -0.00037 3.02242 D15 -3.00375 0.00000 0.00000 -0.00066 -0.00066 -3.00441 D16 0.00457 0.00000 0.00000 -0.00053 -0.00053 0.00404 D17 2.77196 -0.00001 0.00000 0.00040 0.00040 2.77236 D18 0.03359 0.00000 0.00000 0.00001 0.00001 0.03360 D19 -0.49664 -0.00001 0.00000 0.00056 0.00056 -0.49608 D20 3.04817 0.00000 0.00000 0.00017 0.00017 3.04835 D21 -0.02982 0.00000 0.00000 0.00036 0.00036 -0.02946 D22 3.12297 0.00000 0.00000 0.00032 0.00032 3.12329 D23 -3.03870 0.00001 0.00000 0.00022 0.00022 -3.03848 D24 0.11409 0.00001 0.00000 0.00018 0.00018 0.11427 D25 -2.90355 0.00001 0.00000 -0.00027 -0.00027 -2.90383 D26 -1.07898 0.00002 0.00000 0.00022 0.00022 -1.07876 D27 0.39475 0.00001 0.00000 -0.00057 -0.00057 0.39418 D28 0.10166 0.00000 0.00000 -0.00014 -0.00014 0.10152 D29 1.92623 0.00001 0.00000 0.00035 0.00035 1.92659 D30 -2.88322 0.00000 0.00000 -0.00043 -0.00043 -2.88365 D31 0.02045 0.00000 0.00000 -0.00003 -0.00003 0.02042 D32 -3.12315 0.00000 0.00000 -0.00004 -0.00004 -3.12319 D33 -3.13282 0.00000 0.00000 0.00001 0.00001 -3.13281 D34 0.00676 0.00000 0.00000 0.00001 0.00001 0.00677 D35 0.98828 -0.00001 0.00000 -0.00013 -0.00013 0.98815 D36 -3.13285 -0.00001 0.00000 -0.00003 -0.00003 -3.13288 D37 1.82056 0.00000 0.00000 0.00015 0.00015 1.82071 D38 1.33189 0.00000 0.00000 0.00016 0.00016 1.33205 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001358 0.001800 YES RMS Displacement 0.000440 0.001200 YES Predicted change in Energy= 2.371849D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3706 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,17) 2.077 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4279 -DE/DX = 0.0 ! ! R19 R(15,17) 1.454 -DE/DX = 0.0 ! ! R20 R(17,19) 2.2072 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8241 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5294 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6464 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6096 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3784 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.512 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4933 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6122 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1589 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.902 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4919 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9995 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3087 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1823 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9399 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9925 -DE/DX = 0.0 ! ! A20 A(3,10,18) 121.83 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.6092 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1084 -DE/DX = 0.0 ! ! A23 A(4,11,17) 95.8656 -DE/DX = 0.0 ! ! A24 A(4,11,19) 124.0073 -DE/DX = 0.0 ! ! A25 A(14,11,17) 99.0462 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3462 -DE/DX = 0.0 ! ! A27 A(16,15,17) 128.7347 -DE/DX = 0.0 ! ! A28 A(11,17,15) 121.9455 -DE/DX = 0.0 ! ! A29 A(15,17,19) 107.5079 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1521 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9852 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8977 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0647 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.284 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6053 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.764 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3468 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5596 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5738 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4415 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5444 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8291 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1927 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.102 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2617 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8216 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 1.9245 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4554 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 174.6475 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.7084 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9333 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.1047 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5371 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3613 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) -61.8207 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 22.6177 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8245 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) 110.3651 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -165.1965 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1719 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9433 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4974 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3874 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) 56.6241 -DE/DX = 0.0 ! ! D36 D(14,11,17,15) -179.4992 -DE/DX = 0.0 ! ! D37 D(16,15,17,11) 104.3106 -DE/DX = 0.0 ! ! D38 D(16,15,17,19) 76.3119 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.693290 -1.197808 -0.432606 2 6 0 1.537007 -1.570329 0.165945 3 6 0 0.581488 -0.584662 0.666208 4 6 0 0.911455 0.825540 0.486838 5 6 0 2.158031 1.159774 -0.192968 6 6 0 3.013870 0.201616 -0.621075 7 1 0 -1.236335 -0.372064 1.819837 8 1 0 3.413502 -1.934267 -0.789505 9 1 0 1.286887 -2.620294 0.312534 10 6 0 -0.639616 -0.981654 1.149228 11 6 0 0.007036 1.805739 0.802574 12 1 0 2.377229 2.218985 -0.332679 13 1 0 3.952092 0.447718 -1.113208 14 1 0 0.136013 2.833213 0.482816 15 16 0 -1.988639 -0.129463 -0.574371 16 8 0 -3.265639 -0.570675 -0.112357 17 8 0 -1.434574 1.214795 -0.570919 18 1 0 -0.919950 -2.025892 1.203903 19 1 0 -0.814124 1.671948 1.497337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354261 0.000000 3 C 2.458260 1.461101 0.000000 4 C 2.848552 2.496893 1.459357 0.000000 5 C 2.429429 2.822756 2.503343 1.458698 0.000000 6 C 1.447992 2.437276 2.862134 2.457010 1.354180 7 H 4.604052 3.444216 2.163456 2.797167 4.233158 8 H 1.090162 2.136953 3.458443 3.937743 3.391925 9 H 2.134635 1.089255 2.183225 3.470606 3.911949 10 C 3.695562 2.459892 1.371863 2.471949 3.770150 11 C 4.214608 3.760843 2.462237 1.370566 2.456655 12 H 3.432835 3.913247 3.476046 2.182153 1.090639 13 H 2.180725 3.397261 3.948810 3.456641 2.138345 14 H 4.860740 4.631887 3.451660 2.152226 2.710284 15 S 4.804365 3.879993 2.889948 3.232452 4.359183 16 O 6.000390 4.913468 3.925143 4.444836 5.693605 17 O 4.783204 4.138862 2.972043 2.602734 3.612850 18 H 4.052084 2.705833 2.149553 3.463942 4.644748 19 H 4.925660 4.220519 2.780432 2.171437 3.457334 6 7 8 9 10 6 C 0.000000 7 H 4.934713 0.000000 8 H 2.179465 5.556088 0.000000 9 H 3.437626 3.700426 2.491508 0.000000 10 C 4.228718 1.085076 4.592811 2.663947 0.000000 11 C 3.693377 2.706219 5.303429 4.633350 2.882341 12 H 2.135008 4.940112 4.304887 5.002377 4.641281 13 H 1.087668 6.016192 2.463476 4.306827 5.314650 14 H 4.052893 3.734269 5.923648 5.576222 3.949546 15 S 5.013671 2.521319 5.699713 4.209502 2.348805 16 O 6.347240 2.809074 6.850462 5.010685 2.942193 17 O 4.562642 2.876306 5.785171 4.784846 2.900905 18 H 4.875169 1.792937 4.770836 2.453157 1.082594 19 H 4.615526 2.111931 6.008931 4.923550 2.682021 11 12 13 14 15 11 C 0.000000 12 H 2.660336 0.000000 13 H 4.591068 2.495356 0.000000 14 H 1.083782 2.462795 4.774970 0.000000 15 S 3.102210 4.963309 5.992977 3.795951 0.000000 16 O 4.146667 6.298627 7.357613 4.848909 1.427884 17 O 2.077002 3.949051 5.467966 2.489253 1.453970 18 H 3.962546 5.590300 5.935027 5.024533 2.810836 19 H 1.083928 3.719267 5.570503 1.811229 2.986057 16 17 18 19 16 O 0.000000 17 O 2.598265 0.000000 18 H 3.058178 3.730534 0.000000 19 H 3.691936 2.207177 3.710973 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718939 -1.139333 -0.451020 2 6 0 1.565888 -1.555240 0.124757 3 6 0 0.584671 -0.606533 0.646281 4 6 0 0.885244 0.815378 0.513821 5 6 0 2.130114 1.197511 -0.143503 6 6 0 3.010444 0.271889 -0.592997 7 1 0 -1.247412 -0.469349 1.788731 8 1 0 3.458202 -1.848567 -0.823754 9 1 0 1.337539 -2.614426 0.236370 10 6 0 -0.631636 -1.044691 1.105217 11 6 0 -0.043149 1.765481 0.851227 12 1 0 2.327287 2.265053 -0.248247 13 1 0 3.947330 0.553437 -1.068388 14 1 0 0.066099 2.804974 0.564696 15 16 0 -1.983835 -0.168512 -0.603804 16 8 0 -3.254869 -0.651410 -0.167761 17 8 0 -1.459384 1.186644 -0.553467 18 1 0 -0.889510 -2.095940 1.124857 19 1 0 -0.867242 1.592373 1.533728 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114443 0.6908896 0.5919542 ********************************************************************** 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 -1.08055 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74770 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59375 -0.56143 -0.54491 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51862 -0.51313 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44369 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38037 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01313 0.02281 0.03064 0.04075 Alpha virt. eigenvalues -- 0.08866 0.10091 0.13865 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20568 0.20983 0.21086 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27919 0.28860 Alpha virt. eigenvalues -- 0.29449 0.29983 0.33104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055074 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259829 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795415 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142729 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069719 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221188 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821409 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858731 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543560 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.088932 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856687 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.845511 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852237 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801806 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633220 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638828 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823297 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852420 Mulliken charges: 1 1 C -0.055074 2 C -0.259829 3 C 0.204585 4 C -0.142729 5 C -0.069719 6 C -0.221188 7 H 0.178591 8 H 0.141269 9 H 0.160590 10 C -0.543560 11 C -0.088932 12 H 0.143313 13 H 0.154489 14 H 0.147763 15 S 1.198194 16 O -0.633220 17 O -0.638828 18 H 0.176703 19 H 0.147580 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086196 2 C -0.099239 3 C 0.204585 4 C -0.142729 5 C 0.073595 6 C -0.066700 10 C -0.188265 11 C 0.206410 15 S 1.198194 16 O -0.633220 17 O -0.638828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8208 Y= 0.5597 Z= -0.3802 Tot= 2.9008 N-N= 3.373198342765D+02 E-N=-6.031562960292D+02 KE=-3.430479945532D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C8H8O2S1|EJR15|14-Dec-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||exercise3_exo_ts_pm6retry||0,1|C,2.6932895906,-1.197808329 7,-0.4326056122|C,1.53700714,-1.5703289513,0.1659453409|C,0.5814884046 ,-0.5846623387,0.6662076607|C,0.9114549804,0.8255400726,0.4868381839|C ,2.1580306444,1.15977416,-0.1929683766|C,3.0138697499,0.2016160057,-0. 6210746987|H,-1.2363346902,-0.3720640254,1.8198371263|H,3.4135015437,- 1.9342667841,-0.7895047006|H,1.2868867157,-2.6202944112,0.3125339723|C ,-0.6396159218,-0.9816539893,1.1492280488|C,0.0070362111,1.8057390646, 0.8025736978|H,2.3772293551,2.2189849254,-0.3326786995|H,3.9520918323, 0.4477182874,-1.1132082471|H,0.1360125561,2.8332131791,0.4828163972|S, -1.9886394935,-0.1294632954,-0.5743705162|O,-3.2656388961,-0.570674778 3,-0.1123570774|O,-1.4345741241,1.214794712,-0.5709193496|H,-0.9199501 549,-2.0258922451,1.2039030212|H,-0.8141244433,1.6719477414,1.49733682 86||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=4.439e-009|R MSF=1.530e-005|Dipole=1.1128201,0.191101,-0.1661003|PG=C01 [X(C8H8O2S1 )]||@ Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 0 hours 2 minutes 43.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 13:46:30 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_ts_pm6retry.chk" ------------------------- exercise3_exo_ts_pm6retry ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.6932895906,-1.1978083297,-0.4326056122 C,0,1.53700714,-1.5703289513,0.1659453409 C,0,0.5814884046,-0.5846623387,0.6662076607 C,0,0.9114549804,0.8255400726,0.4868381839 C,0,2.1580306444,1.15977416,-0.1929683766 C,0,3.0138697499,0.2016160057,-0.6210746987 H,0,-1.2363346902,-0.3720640254,1.8198371263 H,0,3.4135015437,-1.9342667841,-0.7895047006 H,0,1.2868867157,-2.6202944112,0.3125339723 C,0,-0.6396159218,-0.9816539893,1.1492280488 C,0,0.0070362111,1.8057390646,0.8025736978 H,0,2.3772293551,2.2189849254,-0.3326786995 H,0,3.9520918323,0.4477182874,-1.1132082471 H,0,0.1360125561,2.8332131791,0.4828163972 S,0,-1.9886394935,-0.1294632954,-0.5743705162 O,0,-3.2656388961,-0.5706747783,-0.1123570774 O,0,-1.4345741241,1.214794712,-0.5709193496 H,0,-0.9199501549,-2.0258922451,1.2039030212 H,0,-0.8141244433,1.6719477414,1.4973368286 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3706 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.077 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4279 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.454 calculate D2E/DX2 analytically ! ! R20 R(17,19) 2.2072 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8241 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5294 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6464 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6096 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3784 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0023 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.512 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4933 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6122 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1589 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.902 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4919 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9995 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3087 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1823 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9399 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8776 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9925 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 121.83 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 111.6092 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1084 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 95.8656 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 124.0073 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 99.0462 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.3462 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 128.7347 calculate D2E/DX2 analytically ! ! A28 A(11,17,15) 121.9455 calculate D2E/DX2 analytically ! ! A29 A(15,17,19) 107.5079 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1521 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9852 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8977 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0647 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.284 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6053 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.764 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3468 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5596 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.5738 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4415 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5444 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8291 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1927 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.102 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2617 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.8216 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 1.9245 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.4554 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 174.6475 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.7084 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9333 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.1047 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.5371 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.3613 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) -61.8207 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 22.6177 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.8245 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) 110.3651 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -165.1965 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1719 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9433 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4974 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3874 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) 56.6241 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,15) -179.4992 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,11) 104.3106 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,19) 76.3119 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.693290 -1.197808 -0.432606 2 6 0 1.537007 -1.570329 0.165945 3 6 0 0.581488 -0.584662 0.666208 4 6 0 0.911455 0.825540 0.486838 5 6 0 2.158031 1.159774 -0.192968 6 6 0 3.013870 0.201616 -0.621075 7 1 0 -1.236335 -0.372064 1.819837 8 1 0 3.413502 -1.934267 -0.789505 9 1 0 1.286887 -2.620294 0.312534 10 6 0 -0.639616 -0.981654 1.149228 11 6 0 0.007036 1.805739 0.802574 12 1 0 2.377229 2.218985 -0.332679 13 1 0 3.952092 0.447718 -1.113208 14 1 0 0.136013 2.833213 0.482816 15 16 0 -1.988639 -0.129463 -0.574371 16 8 0 -3.265639 -0.570675 -0.112357 17 8 0 -1.434574 1.214795 -0.570919 18 1 0 -0.919950 -2.025892 1.203903 19 1 0 -0.814124 1.671948 1.497337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354261 0.000000 3 C 2.458260 1.461101 0.000000 4 C 2.848552 2.496893 1.459357 0.000000 5 C 2.429429 2.822756 2.503343 1.458698 0.000000 6 C 1.447992 2.437276 2.862134 2.457010 1.354180 7 H 4.604052 3.444216 2.163456 2.797167 4.233158 8 H 1.090162 2.136953 3.458443 3.937743 3.391925 9 H 2.134635 1.089255 2.183225 3.470606 3.911949 10 C 3.695562 2.459892 1.371863 2.471949 3.770150 11 C 4.214608 3.760843 2.462237 1.370566 2.456655 12 H 3.432835 3.913247 3.476046 2.182153 1.090639 13 H 2.180725 3.397261 3.948810 3.456641 2.138345 14 H 4.860740 4.631887 3.451660 2.152226 2.710284 15 S 4.804365 3.879993 2.889948 3.232452 4.359183 16 O 6.000390 4.913468 3.925143 4.444836 5.693605 17 O 4.783204 4.138862 2.972043 2.602734 3.612850 18 H 4.052084 2.705833 2.149553 3.463942 4.644748 19 H 4.925660 4.220519 2.780432 2.171437 3.457334 6 7 8 9 10 6 C 0.000000 7 H 4.934713 0.000000 8 H 2.179465 5.556088 0.000000 9 H 3.437626 3.700426 2.491508 0.000000 10 C 4.228718 1.085076 4.592811 2.663947 0.000000 11 C 3.693377 2.706219 5.303429 4.633350 2.882341 12 H 2.135008 4.940112 4.304887 5.002377 4.641281 13 H 1.087668 6.016192 2.463476 4.306827 5.314650 14 H 4.052893 3.734269 5.923648 5.576222 3.949546 15 S 5.013671 2.521319 5.699713 4.209502 2.348805 16 O 6.347240 2.809074 6.850462 5.010685 2.942193 17 O 4.562642 2.876306 5.785171 4.784846 2.900905 18 H 4.875169 1.792937 4.770836 2.453157 1.082594 19 H 4.615526 2.111931 6.008931 4.923550 2.682021 11 12 13 14 15 11 C 0.000000 12 H 2.660336 0.000000 13 H 4.591068 2.495356 0.000000 14 H 1.083782 2.462795 4.774970 0.000000 15 S 3.102210 4.963309 5.992977 3.795951 0.000000 16 O 4.146667 6.298627 7.357613 4.848909 1.427884 17 O 2.077002 3.949051 5.467966 2.489253 1.453970 18 H 3.962546 5.590300 5.935027 5.024533 2.810836 19 H 1.083928 3.719267 5.570503 1.811229 2.986057 16 17 18 19 16 O 0.000000 17 O 2.598265 0.000000 18 H 3.058178 3.730534 0.000000 19 H 3.691936 2.207177 3.710973 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718939 -1.139333 -0.451020 2 6 0 1.565888 -1.555240 0.124757 3 6 0 0.584671 -0.606533 0.646281 4 6 0 0.885244 0.815378 0.513821 5 6 0 2.130114 1.197511 -0.143503 6 6 0 3.010444 0.271889 -0.592997 7 1 0 -1.247412 -0.469349 1.788731 8 1 0 3.458202 -1.848567 -0.823754 9 1 0 1.337539 -2.614426 0.236370 10 6 0 -0.631636 -1.044691 1.105217 11 6 0 -0.043149 1.765481 0.851227 12 1 0 2.327287 2.265053 -0.248247 13 1 0 3.947330 0.553437 -1.068388 14 1 0 0.066099 2.804974 0.564696 15 16 0 -1.983835 -0.168512 -0.603804 16 8 0 -3.254869 -0.651410 -0.167761 17 8 0 -1.459384 1.186644 -0.553467 18 1 0 -0.889510 -2.095940 1.124857 19 1 0 -0.867242 1.592373 1.533728 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114443 0.6908896 0.5919542 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 337.3198342765 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_ts_pm6retry.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) = -0.372779821777E-02 A.U. after 2 cycles NFock= 1 Conv=0.43D-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=3.23D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.13D-02 Max=7.45D-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=1.15D-05 Max=1.02D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.19D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.88D-09 Max=3.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.15 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 -1.08055 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74770 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59375 -0.56143 -0.54491 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51862 -0.51313 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44369 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38037 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01313 0.02281 0.03064 0.04075 Alpha virt. eigenvalues -- 0.08866 0.10091 0.13865 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20568 0.20983 0.21086 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27919 0.28860 Alpha virt. eigenvalues -- 0.29449 0.29983 0.33104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055074 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259829 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795415 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142729 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069719 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221188 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821409 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858731 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543560 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.088932 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856687 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.845511 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852237 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801806 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633220 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638828 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823297 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852420 Mulliken charges: 1 1 C -0.055074 2 C -0.259829 3 C 0.204585 4 C -0.142729 5 C -0.069719 6 C -0.221188 7 H 0.178591 8 H 0.141269 9 H 0.160590 10 C -0.543560 11 C -0.088932 12 H 0.143313 13 H 0.154489 14 H 0.147763 15 S 1.198194 16 O -0.633220 17 O -0.638828 18 H 0.176703 19 H 0.147580 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086196 2 C -0.099239 3 C 0.204585 4 C -0.142729 5 C 0.073595 6 C -0.066700 10 C -0.188265 11 C 0.206410 15 S 1.198194 16 O -0.633220 17 O -0.638828 APT charges: 1 1 C 0.118688 2 C -0.407892 3 C 0.489193 4 C -0.430477 5 C 0.039333 6 C -0.439130 7 H 0.186819 8 H 0.172893 9 H 0.183931 10 C -0.885773 11 C 0.039820 12 H 0.161241 13 H 0.201013 14 H 0.185695 15 S 1.399930 16 O -0.836020 17 O -0.536392 18 H 0.227703 19 H 0.129402 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291581 2 C -0.223961 3 C 0.489193 4 C -0.430477 5 C 0.200575 6 C -0.238117 10 C -0.471251 11 C 0.354917 15 S 1.399930 16 O -0.836020 17 O -0.536392 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8208 Y= 0.5597 Z= -0.3802 Tot= 2.9008 N-N= 3.373198342765D+02 E-N=-6.031562960368D+02 KE=-3.430479945513D+01 Exact polarizability: 159.999 11.117 117.250 -17.427 0.063 47.195 Approx polarizability: 127.289 14.941 106.610 -18.784 -1.830 37.931 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 --- -352.3464 -1.2516 -1.0293 -0.0853 0.1401 0.2820 Low frequencies --- 1.3259 66.1210 96.0531 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2966936 37.3811849 41.2655620 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 -- -352.3464 66.1210 96.0531 Red. masses -- 7.2595 7.5134 5.8447 Frc consts -- 0.5310 0.0194 0.0318 IR Inten -- 33.3959 3.0359 0.9182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 8 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 16 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 17 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 18 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 19 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 4 5 6 A A A Frequencies -- 107.8328 158.4262 218.3702 Red. masses -- 5.0002 13.1287 5.5507 Frc consts -- 0.0343 0.1941 0.1560 IR Inten -- 3.9352 6.9548 38.9057 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 5 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 8 1 0.11 0.09 0.08 0.01 0.05 -0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.02 0.06 0.21 10 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 11 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 13 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 14 1 -0.11 -0.08 0.17 0.04 0.01 -0.14 0.22 0.13 0.33 15 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 16 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 17 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 18 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.17 0.13 -0.37 19 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 7 8 9 A A A Frequencies -- 239.3083 291.8382 304.0469 Red. masses -- 3.7036 10.5616 10.8513 Frc consts -- 0.1250 0.5300 0.5910 IR Inten -- 8.3274 42.1827 109.4699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 0.01 -0.02 -0.01 2 6 0.12 0.00 0.18 0.00 0.00 0.01 0.04 -0.02 0.05 3 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 -0.01 -0.03 -0.03 4 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 -0.04 -0.01 0.02 5 6 0.12 -0.01 0.19 -0.03 0.00 0.01 0.01 -0.03 0.07 6 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 -0.04 -0.02 -0.04 7 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 8 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 9 1 0.22 0.00 0.38 0.04 0.00 0.04 0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 -0.06 -0.18 -0.05 -0.12 -0.18 11 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 12 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 13 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 14 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 15 16 -0.08 0.04 -0.04 -0.08 0.16 0.29 0.25 -0.13 0.21 16 8 -0.02 -0.06 0.02 0.00 -0.31 -0.11 -0.01 0.22 -0.09 17 8 -0.05 0.03 -0.01 0.27 0.00 -0.39 -0.46 0.19 -0.20 18 1 0.00 0.00 -0.16 -0.11 -0.08 -0.43 0.03 -0.15 -0.34 19 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.14 -0.24 10 11 12 A A A Frequencies -- 348.0389 419.6471 436.5963 Red. masses -- 2.7388 2.6538 2.5807 Frc consts -- 0.1955 0.2753 0.2898 IR Inten -- 15.6962 4.4694 8.3343 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.14 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.13 7 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 8 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 10 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 1 -0.28 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 16 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 17 8 -0.05 0.04 -0.10 0.01 0.00 -0.03 -0.02 0.01 0.00 18 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 19 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 13 14 15 A A A Frequencies -- 448.3036 489.4156 558.2213 Red. masses -- 2.8239 4.8032 6.7797 Frc consts -- 0.3344 0.6778 1.2447 IR Inten -- 7.6088 0.5081 1.3806 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 9 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 11 6 0.03 -0.03 -0.02 -0.08 0.20 0.04 -0.12 0.08 0.09 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 15 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 17 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 18 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 19 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 16 17 18 A A A Frequencies -- 707.6734 712.7632 747.6125 Red. masses -- 1.4359 1.7076 1.1254 Frc consts -- 0.4237 0.5111 0.3706 IR Inten -- 21.3122 0.8038 7.5379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 2 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 -0.05 0.01 -0.10 0.07 -0.01 0.16 0.03 0.00 0.05 4 6 0.06 0.01 0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 5 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 6 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 0.03 -0.01 -0.23 0.07 -0.28 0.29 -0.19 0.47 8 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.13 0.05 0.00 0.09 9 1 0.05 0.01 0.13 -0.22 -0.01 -0.49 0.04 -0.01 0.08 10 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 11 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.17 0.00 -0.37 0.04 0.00 0.08 0.05 0.00 0.10 13 1 -0.02 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 14 1 0.31 0.08 0.42 0.23 0.11 0.45 0.15 0.05 0.24 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 18 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 1 -0.40 -0.08 -0.52 -0.21 -0.10 -0.28 -0.13 -0.04 -0.18 19 20 21 A A A Frequencies -- 813.8009 822.3893 855.4347 Red. masses -- 1.2860 5.2223 2.8847 Frc consts -- 0.5018 2.0810 1.2437 IR Inten -- 51.6274 5.4128 28.8707 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 7 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.15 -0.04 10 6 -0.01 -0.01 0.03 0.13 0.01 -0.06 -0.11 -0.09 0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 13 1 -0.30 0.00 -0.52 0.19 -0.03 -0.31 0.08 -0.11 -0.05 14 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.04 -0.02 17 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 18 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 19 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 22 23 24 A A A Frequencies -- 893.2528 897.8341 945.4662 Red. masses -- 4.4895 1.5959 1.5382 Frc consts -- 2.1106 0.7579 0.8101 IR Inten -- 84.5685 15.8429 6.3008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 -0.06 0.12 -0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 0.02 0.05 -0.01 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 -0.04 -0.06 -0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 -0.06 -0.09 0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 -0.01 0.00 0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 -0.14 0.12 -0.31 -0.15 -0.06 -0.06 0.46 0.40 -0.05 8 1 -0.08 -0.06 0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 9 1 0.02 0.13 0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 10 6 0.10 0.08 -0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 11 6 0.07 -0.11 -0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 -0.25 -0.07 -0.09 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 13 1 -0.21 0.10 -0.25 -0.16 0.01 -0.33 -0.01 0.03 0.11 14 1 -0.05 -0.18 -0.30 -0.03 0.06 0.10 -0.23 0.12 0.20 15 16 -0.01 0.09 0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 8 0.19 0.09 -0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 17 8 -0.10 -0.29 0.03 0.02 0.05 -0.01 0.01 0.02 0.00 18 1 0.03 0.09 -0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 19 1 -0.05 -0.10 -0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 25 26 27 A A A Frequencies -- 955.6363 962.5825 985.6942 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0125 1.4680 3.7821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 8 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.17 0.23 -0.03 0.55 0.13 -0.01 0.27 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 17 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 18 1 -0.30 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 19 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 28 29 30 A A A Frequencies -- 1040.5595 1058.0577 1106.3739 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8825 0.8355 1.2930 IR Inten -- 122.4092 19.9423 4.0113 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 8 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 9 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 12 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 14 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 15 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 17 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 18 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 19 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 31 32 33 A A A Frequencies -- 1166.9199 1178.4722 1194.4418 Red. masses -- 1.3703 11.5125 1.0588 Frc consts -- 1.0994 9.4202 0.8900 IR Inten -- 12.0251 266.8242 1.8215 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 8 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 -0.11 0.02 0.07 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 -0.05 0.21 0.03 0.15 -0.63 -0.08 14 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.00 0.01 15 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 16 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 18 1 -0.18 0.01 0.07 -0.04 0.01 0.25 -0.02 0.01 0.00 19 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 34 35 36 A A A Frequencies -- 1271.4459 1301.9028 1322.5653 Red. masses -- 1.3233 1.1476 1.2029 Frc consts -- 1.2604 1.1461 1.2397 IR Inten -- 1.0030 27.1289 23.0325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 0.02 -0.02 -0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 0.02 -0.04 -0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 -0.03 0.06 0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 -0.04 0.03 0.02 5 6 0.00 -0.03 0.00 0.03 0.03 -0.02 -0.04 0.00 0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.01 0.06 -0.01 7 1 0.11 0.13 -0.01 0.33 0.51 -0.10 0.11 0.16 -0.02 8 1 0.05 0.05 -0.03 0.13 0.15 -0.06 -0.08 -0.14 0.04 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 0.07 -0.05 -0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 -0.02 -0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 0.21 -0.05 -0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 0.08 -0.23 -0.04 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 0.52 -0.14 -0.33 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 0.10 -0.04 -0.07 19 1 -0.01 0.08 0.01 -0.01 0.09 0.01 0.12 -0.61 0.01 37 38 39 A A A Frequencies -- 1359.6764 1382.1624 1448.0832 Red. masses -- 1.9053 1.9547 6.5191 Frc consts -- 2.0753 2.2001 8.0542 IR Inten -- 7.2058 14.5686 16.7262 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 8 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 9 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 10 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 18 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 19 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 40 41 42 A A A Frequencies -- 1572.5738 1651.0176 1658.7221 Red. masses -- 8.3315 9.6257 9.8552 Frc consts -- 12.1394 15.4591 15.9758 IR Inten -- 140.4169 98.5859 18.1547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.04 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.18 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 8 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.04 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.14 0.18 0.06 -0.08 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 19 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 43 44 45 A A A Frequencies -- 1734.2552 2707.7399 2709.9186 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0367 4.7355 4.7331 IR Inten -- 48.7430 34.7816 63.6548 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.01 0.07 -0.06 -0.07 -0.49 0.40 0.53 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 0.01 0.01 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 0.05 0.05 -0.05 0.01 0.01 -0.01 12 1 -0.11 -0.14 0.05 0.01 0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 -0.03 -0.59 0.14 0.00 -0.09 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.02 0.00 -0.02 -0.08 0.00 0.16 0.52 -0.03 19 1 0.01 -0.01 0.01 -0.59 -0.08 0.49 -0.08 -0.01 0.07 46 47 48 A A A Frequencies -- 2743.8971 2746.8358 2756.4961 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5463 50.1724 71.7372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 8 1 0.35 -0.33 -0.17 -0.46 0.43 0.23 -0.25 0.23 0.12 9 1 0.07 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 19 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 49 50 51 A A A Frequencies -- 2761.2025 2765.5653 2776.0049 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7461 4.8427 4.7895 IR Inten -- 225.0717 209.5338 112.0495 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 0.01 0.00 0.00 7 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 8 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 0.04 0.17 -0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 13 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 -0.11 -0.03 0.05 14 1 0.07 0.70 -0.19 0.02 0.21 -0.06 -0.02 -0.17 0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.11 0.00 0.06 0.23 0.00 0.19 0.76 -0.01 19 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 0.10 0.02 -0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.236492612.198963048.78504 X 0.99981 -0.00228 -0.01922 Y 0.00237 0.99999 0.00492 Z 0.01921 -0.00496 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): 2.01144 0.69089 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346302.5 (Joules/Mol) 82.76827 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.13 138.20 155.15 227.94 314.19 (Kelvin) 344.31 419.89 437.46 500.75 603.78 628.16 645.01 704.16 803.15 1018.18 1025.51 1075.65 1170.88 1183.23 1230.78 1285.19 1291.78 1360.31 1374.95 1384.94 1418.19 1497.13 1522.31 1591.82 1678.94 1695.56 1718.53 1829.32 1873.15 1902.87 1956.27 1988.62 2083.47 2262.58 2375.44 2386.53 2495.20 3895.83 3898.96 3947.85 3952.08 3965.98 3972.75 3979.03 3994.05 Zero-point correction= 0.131900 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095807 Sum of electronic and zero-point Energies= 0.128172 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092080 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.222 99.473 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 27.861 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.533 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 1.390 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 0.854617D-44 -44.068229 -101.470846 Total V=0 0.399268D+17 16.601264 38.225824 Vib (Bot) 0.104326D-57 -57.981609 -133.507589 Vib (Bot) 1 0.312077D+01 0.494262 1.138080 Vib (Bot) 2 0.213821D+01 0.330050 0.759967 Vib (Bot) 3 0.190021D+01 0.278802 0.641966 Vib (Bot) 4 0.127670D+01 0.106089 0.244280 Vib (Bot) 5 0.906435D+00 -0.042663 -0.098236 Vib (Bot) 6 0.819623D+00 -0.086386 -0.198911 Vib (Bot) 7 0.654614D+00 -0.184015 -0.423710 Vib (Bot) 8 0.624053D+00 -0.204778 -0.471520 Vib (Bot) 9 0.530785D+00 -0.275081 -0.633398 Vib (Bot) 10 0.418534D+00 -0.378269 -0.870996 Vib (Bot) 11 0.397022D+00 -0.401185 -0.923763 Vib (Bot) 12 0.383051D+00 -0.416743 -0.959587 Vib (Bot) 13 0.338956D+00 -0.469856 -1.081884 Vib (Bot) 14 0.278907D+00 -0.554541 -1.276878 Vib (V=0) 0.487398D+03 2.687884 6.189081 Vib (V=0) 1 0.366057D+01 0.563549 1.297619 Vib (V=0) 2 0.269589D+01 0.430702 0.991728 Vib (V=0) 3 0.246489D+01 0.391798 0.902149 Vib (V=0) 4 0.187112D+01 0.272101 0.626537 Vib (V=0) 5 0.153519D+01 0.186163 0.428656 Vib (V=0) 6 0.146009D+01 0.164381 0.378501 Vib (V=0) 7 0.132372D+01 0.121797 0.280448 Vib (V=0) 8 0.129965D+01 0.113827 0.262096 Vib (V=0) 9 0.122920D+01 0.089623 0.206364 Vib (V=0) 10 0.115205D+01 0.061472 0.141544 Vib (V=0) 11 0.113846D+01 0.056316 0.129673 Vib (V=0) 12 0.112986D+01 0.053026 0.122097 Vib (V=0) 13 0.110406D+01 0.042994 0.098996 Vib (V=0) 14 0.107253D+01 0.030409 0.070019 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956900D+06 5.980866 13.771454 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007214 0.000008153 -0.000002705 2 6 -0.000010004 0.000002240 0.000004482 3 6 0.000039143 0.000013447 -0.000018702 4 6 0.000022628 -0.000031798 -0.000007923 5 6 -0.000008809 0.000003970 0.000010020 6 6 0.000002049 -0.000011090 -0.000000998 7 1 0.000005488 -0.000002244 0.000012650 8 1 -0.000000202 0.000000062 -0.000000162 9 1 -0.000000221 0.000000015 -0.000000762 10 6 -0.000042099 0.000008782 -0.000006111 11 6 -0.000052101 0.000005445 -0.000020718 12 1 -0.000000008 -0.000000074 -0.000000018 13 1 -0.000000164 0.000000011 -0.000000199 14 1 0.000003311 0.000003709 0.000004254 15 16 -0.000002518 -0.000033184 0.000008217 16 8 -0.000002153 -0.000002107 0.000001776 17 8 0.000034762 0.000034822 0.000013853 18 1 -0.000000498 -0.000000862 0.000000531 19 1 0.000004181 0.000000704 0.000002516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052101 RMS 0.000015302 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 0.000048049 RMS 0.000012053 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 --- -0.04678 0.00553 0.00702 0.00865 0.01086 Eigenvalues --- 0.01498 0.01725 0.01967 0.02277 0.02299 Eigenvalues --- 0.02522 0.02691 0.02820 0.03043 0.03254 Eigenvalues --- 0.03493 0.06193 0.07604 0.07985 0.08866 Eigenvalues --- 0.09865 0.10364 0.10810 0.10943 0.11154 Eigenvalues --- 0.11249 0.13817 0.14801 0.14983 0.16398 Eigenvalues --- 0.19382 0.22345 0.25545 0.26235 0.26446 Eigenvalues --- 0.26659 0.27210 0.27429 0.27738 0.28040 Eigenvalues --- 0.30868 0.40267 0.41085 0.43436 0.45178 Eigenvalues --- 0.49210 0.62205 0.64060 0.67294 0.70976 Eigenvalues --- 0.92325 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.69486 -0.31188 0.28424 -0.25507 0.24051 R20 R19 A27 R7 R9 1 -0.16517 0.16064 -0.14726 0.12485 0.11210 Angle between quadratic step and forces= 99.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033903 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00001 0.00000 -0.00001 -0.00001 2.55917 R2 2.73631 0.00000 0.00000 0.00002 0.00002 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76108 -0.00001 0.00000 0.00002 0.00002 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75778 -0.00003 0.00000 0.00006 0.00006 2.75785 R7 2.59244 0.00003 0.00000 -0.00004 -0.00004 2.59240 R8 2.75654 -0.00001 0.00000 0.00003 0.00003 2.75657 R9 2.59000 0.00002 0.00000 -0.00007 -0.00007 2.58993 R10 2.55903 0.00001 0.00000 -0.00001 -0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92497 -0.00004 0.00000 0.00105 0.00105 3.92602 R17 2.04833 0.00000 0.00000 -0.00002 -0.00002 2.04830 R18 2.69831 0.00000 0.00000 -0.00003 -0.00003 2.69828 R19 2.74761 0.00003 0.00000 -0.00008 -0.00008 2.74753 R20 4.17096 0.00000 0.00000 0.00016 0.00016 4.17112 A1 2.10878 0.00000 0.00000 0.00001 0.00001 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00001 0.00001 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10300 0.00002 0.00000 0.00002 0.00002 2.10303 A9 2.12253 -0.00002 0.00000 -0.00001 -0.00001 2.12252 A10 2.06226 0.00001 0.00000 -0.00001 -0.00001 2.06225 A11 2.11014 -0.00003 0.00000 0.00002 0.00002 2.11016 A12 2.10298 0.00002 0.00000 0.00001 0.00001 2.10299 A13 2.12387 -0.00001 0.00000 0.00000 0.00000 2.12387 A14 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 0.00000 0.00000 0.00001 0.00001 2.11725 A16 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A17 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A20 2.12633 0.00000 0.00000 0.00005 0.00005 2.12638 A21 1.94795 0.00000 0.00000 0.00003 0.00003 1.94797 A22 2.13119 0.00001 0.00000 0.00002 0.00002 2.13122 A23 1.67317 -0.00005 0.00000 -0.00012 -0.00012 1.67305 A24 2.16434 0.00000 0.00000 0.00004 0.00004 2.16438 A25 1.72868 0.00003 0.00000 0.00034 0.00034 1.72903 A26 1.97826 -0.00001 0.00000 -0.00004 -0.00004 1.97823 A27 2.24685 0.00000 0.00000 0.00012 0.00012 2.24697 A28 2.12835 -0.00002 0.00000 -0.00012 -0.00012 2.12823 A29 1.87637 -0.00002 0.00000 -0.00012 -0.00012 1.87624 D1 -0.02011 0.00000 0.00000 -0.00002 -0.00002 -0.02013 D2 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14134 D3 3.12235 0.00000 0.00000 -0.00002 -0.00002 3.12234 D4 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00496 0.00000 0.00000 -0.00011 -0.00011 0.00484 D6 -3.13470 0.00000 0.00000 -0.00010 -0.00010 -3.13481 D7 -3.13747 0.00000 0.00000 -0.00012 -0.00012 -3.13759 D8 0.00605 0.00000 0.00000 -0.00011 -0.00011 0.00595 D9 0.00977 0.00000 0.00000 0.00028 0.00028 0.01004 D10 3.02943 0.00000 0.00000 0.00039 0.00039 3.02983 D11 3.13185 0.00000 0.00000 0.00026 0.00026 3.13211 D12 -0.13167 0.00000 0.00000 0.00038 0.00038 -0.13130 D13 0.01447 0.00000 0.00000 -0.00040 -0.00040 0.01407 D14 3.02278 0.00000 0.00000 -0.00029 -0.00029 3.02249 D15 -3.00375 0.00000 0.00000 -0.00052 -0.00052 -3.00426 D16 0.00457 0.00000 0.00000 -0.00041 -0.00041 0.00415 D17 2.77196 -0.00001 0.00000 0.00029 0.00029 2.77225 D18 0.03359 0.00000 0.00000 0.00000 0.00000 0.03359 D19 -0.49664 -0.00001 0.00000 0.00042 0.00042 -0.49622 D20 3.04817 0.00000 0.00000 0.00012 0.00012 3.04830 D21 -0.02982 0.00000 0.00000 0.00029 0.00029 -0.02953 D22 3.12297 0.00000 0.00000 0.00024 0.00024 3.12322 D23 -3.03870 0.00001 0.00000 0.00018 0.00018 -3.03852 D24 0.11409 0.00001 0.00000 0.00014 0.00014 0.11423 D25 -2.90355 0.00001 0.00000 -0.00025 -0.00025 -2.90380 D26 -1.07898 0.00002 0.00000 0.00009 0.00009 -1.07889 D27 0.39475 0.00001 0.00000 -0.00047 -0.00047 0.39428 D28 0.10166 0.00000 0.00000 -0.00014 -0.00014 0.10151 D29 1.92623 0.00001 0.00000 0.00019 0.00019 1.92643 D30 -2.88322 0.00000 0.00000 -0.00037 -0.00037 -2.88359 D31 0.02045 0.00000 0.00000 -0.00003 -0.00003 0.02043 D32 -3.12315 0.00000 0.00000 -0.00004 -0.00004 -3.12319 D33 -3.13282 0.00000 0.00000 0.00002 0.00002 -3.13280 D34 0.00676 0.00000 0.00000 0.00001 0.00001 0.00677 D35 0.98828 -0.00001 0.00000 0.00018 0.00018 0.98845 D36 -3.13285 -0.00001 0.00000 0.00025 0.00025 -3.13261 D37 1.82056 0.00000 0.00000 -0.00015 -0.00015 1.82042 D38 1.33189 0.00000 0.00000 -0.00004 -0.00004 1.33185 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000928 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy= 1.691162D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3706 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,17) 2.077 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4279 -DE/DX = 0.0 ! ! R19 R(15,17) 1.454 -DE/DX = 0.0 ! ! R20 R(17,19) 2.2072 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8241 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5294 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6464 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6096 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3784 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.512 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4933 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6122 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1589 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.902 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4919 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9995 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3087 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1823 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9399 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9925 -DE/DX = 0.0 ! ! A20 A(3,10,18) 121.83 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.6092 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1084 -DE/DX = 0.0 ! ! A23 A(4,11,17) 95.8656 -DE/DX = 0.0 ! ! A24 A(4,11,19) 124.0073 -DE/DX = 0.0 ! ! A25 A(14,11,17) 99.0462 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3462 -DE/DX = 0.0 ! ! A27 A(16,15,17) 128.7347 -DE/DX = 0.0 ! ! A28 A(11,17,15) 121.9455 -DE/DX = 0.0 ! ! A29 A(15,17,19) 107.5079 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1521 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9852 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8977 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0647 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.284 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6053 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.764 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3468 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5596 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5738 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4415 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5444 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8291 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1927 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.102 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2617 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8216 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 1.9245 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4554 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 174.6475 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.7084 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9333 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.1047 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5371 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3613 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) -61.8207 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 22.6177 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8245 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) 110.3651 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -165.1965 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1719 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9433 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4974 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3874 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) 56.6241 -DE/DX = 0.0 ! ! D36 D(14,11,17,15) -179.4992 -DE/DX = 0.0 ! ! D37 D(16,15,17,11) 104.3106 -DE/DX = 0.0 ! ! 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