Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7592. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\3_Exo_TS_TS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.5484 -2.04155 0.51083 C -1.03093 -1.33154 -0.55985 C -1.42475 0.09244 -0.40877 C -0.75597 0.83447 0.69291 C 0.14207 0.03867 1.55286 C 0.06607 -1.32579 1.58821 H -0.49086 -3.12493 0.49413 H -1.33421 -1.83025 -1.48206 H 0.70044 0.59111 2.30891 H 0.56245 -1.89776 2.37262 C -0.95961 2.14045 0.92717 H -1.61611 2.75978 0.3341 C -2.3465 0.63349 -1.21835 H -2.82474 0.09125 -2.02121 H -0.47593 2.6829 1.72624 H -2.68758 1.65584 -1.13639 O 0.77238 -0.79898 -1.24138 S 1.6457 0.02086 -0.43351 O 2.10055 1.36079 -0.52991 Add virtual bond connecting atoms O17 and C2 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3723 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.432 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.085 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4851 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0914 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.0 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4871 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.3408 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4762 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3424 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.367 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0903 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.08 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.0801 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0804 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.0809 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4448 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4183 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.6373 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5483 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.2022 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6594 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3684 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 94.9677 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 116.7693 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 91.0572 calculate D2E/DX2 analytically ! ! A9 A(8,2,17) 94.8355 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.7551 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 120.516 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 123.7183 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.8572 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.1269 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.0039 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.2858 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 116.2555 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 121.0849 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.2179 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 118.3207 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 121.1237 calculate D2E/DX2 analytically ! ! A22 A(4,11,12) 123.6643 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 123.3506 calculate D2E/DX2 analytically ! ! A24 A(12,11,15) 112.9835 calculate D2E/DX2 analytically ! ! A25 A(3,13,14) 123.3982 calculate D2E/DX2 analytically ! ! A26 A(3,13,16) 123.5616 calculate D2E/DX2 analytically ! ! A27 A(14,13,16) 113.0402 calculate D2E/DX2 analytically ! ! A28 A(2,17,18) 120.369 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 133.7823 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -24.6127 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 168.3247 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 69.5768 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 164.4313 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -2.6313 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,17) -101.3792 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.2468 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -172.1567 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 172.419 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -0.9845 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 25.4593 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,13) -153.4017 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -166.904 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,13) 14.2351 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) -70.9495 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,13) 110.1896 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) -62.343 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,18) 58.5575 calculate D2E/DX2 analytically ! ! D19 D(8,2,17,18) 175.5353 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -4.0758 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 177.1704 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,5) 174.7445 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,11) -4.0094 calculate D2E/DX2 analytically ! ! D24 D(2,3,13,14) -1.6258 calculate D2E/DX2 analytically ! ! D25 D(2,3,13,16) 178.4102 calculate D2E/DX2 analytically ! ! D26 D(4,3,13,14) 179.6076 calculate D2E/DX2 analytically ! ! D27 D(4,3,13,16) -0.3564 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -18.2477 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) 174.9963 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) 160.5348 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,9) -6.2213 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,12) -0.5015 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,15) 179.9939 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,12) -179.1932 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,15) 1.3022 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 20.607 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) -166.1773 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) -173.2744 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) -0.0586 calculate D2E/DX2 analytically ! ! D40 D(2,17,18,19) -110.1002 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548395 -2.041548 0.510834 2 6 0 -1.030926 -1.331542 -0.559851 3 6 0 -1.424753 0.092443 -0.408767 4 6 0 -0.755966 0.834474 0.692913 5 6 0 0.142066 0.038670 1.552860 6 6 0 0.066069 -1.325793 1.588210 7 1 0 -0.490858 -3.124925 0.494134 8 1 0 -1.334210 -1.830253 -1.482055 9 1 0 0.700440 0.591108 2.308912 10 1 0 0.562445 -1.897761 2.372617 11 6 0 -0.959611 2.140449 0.927168 12 1 0 -1.616114 2.759779 0.334101 13 6 0 -2.346498 0.633493 -1.218348 14 1 0 -2.824737 0.091250 -2.021209 15 1 0 -0.475931 2.682904 1.726239 16 1 0 -2.687579 1.655844 -1.136389 17 8 0 0.772377 -0.798983 -1.241378 18 16 0 1.645702 0.020857 -0.433509 19 8 0 2.100547 1.360790 -0.529913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372338 0.000000 3 C 2.483463 1.485146 0.000000 4 C 2.889246 2.517270 1.487140 0.000000 5 C 2.426904 2.777938 2.511134 1.476237 0.000000 6 C 1.431995 2.411970 2.867379 2.478720 1.367035 7 H 1.085032 2.149135 3.469704 3.973240 3.395560 8 H 2.152616 1.091400 2.203839 3.487925 3.857846 9 H 3.423967 3.863161 3.485813 2.189018 1.090222 10 H 2.172758 3.385085 3.955498 3.467668 2.144408 11 C 4.222740 3.777702 2.489058 1.342355 2.454110 12 H 4.921788 4.228534 2.775456 2.139018 3.461359 13 C 3.657744 2.454732 1.340810 2.494615 3.771785 14 H 4.017686 2.716185 2.135398 3.492657 4.645283 15 H 4.878822 4.652956 3.488410 2.136089 2.721021 16 H 4.578227 3.464299 2.137378 2.784264 4.225423 17 O 2.521637 2.000000 2.513018 2.957278 2.984413 18 S 3.155845 3.001547 3.071389 2.774673 2.491365 19 O 4.435758 4.129851 3.748482 3.151504 3.149856 6 7 8 9 10 6 C 0.000000 7 H 2.178083 0.000000 8 H 3.412006 2.508534 0.000000 9 H 2.143909 4.303663 4.937025 0.000000 10 H 1.090335 2.478725 4.296551 2.493506 0.000000 11 C 3.674756 5.303905 4.659523 2.658090 4.551167 12 H 4.592867 5.993459 4.944319 3.737571 5.531216 13 C 4.187607 4.527880 2.676623 4.661243 5.269177 14 H 4.836598 4.702948 2.490890 5.605950 5.893630 15 H 4.047526 5.937102 5.603426 2.469609 4.741152 16 H 4.888372 5.508170 3.755525 4.947973 5.958514 17 O 2.963607 3.165086 2.357785 3.813409 3.783166 18 S 2.897595 3.914250 3.661411 2.956278 3.567756 19 O 3.980361 5.280690 4.784024 3.257551 4.626942 11 12 13 14 15 11 C 0.000000 12 H 1.079951 0.000000 13 C 2.966077 2.732151 0.000000 14 H 4.046089 3.758896 1.080429 0.000000 15 H 1.080147 1.801104 4.045948 5.126102 0.000000 16 H 2.734773 2.128157 1.080858 1.802685 3.760436 17 O 4.042602 4.566378 3.432186 3.786803 4.742211 18 S 3.623778 4.327859 4.114481 4.744531 4.031418 19 O 3.477861 4.064143 4.558411 5.300388 3.671028 16 17 18 19 16 H 0.000000 17 O 4.243642 0.000000 18 S 4.684501 1.444814 0.000000 19 O 4.835392 2.633408 1.418308 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548395 -2.041548 0.510834 2 6 0 -1.030926 -1.331542 -0.559851 3 6 0 -1.424753 0.092443 -0.408767 4 6 0 -0.755966 0.834474 0.692913 5 6 0 0.142066 0.038670 1.552860 6 6 0 0.066069 -1.325793 1.588210 7 1 0 -0.490858 -3.124925 0.494134 8 1 0 -1.334210 -1.830253 -1.482055 9 1 0 0.700440 0.591108 2.308912 10 1 0 0.562445 -1.897761 2.372617 11 6 0 -0.959611 2.140449 0.927168 12 1 0 -1.616114 2.759779 0.334101 13 6 0 -2.346498 0.633493 -1.218348 14 1 0 -2.824737 0.091250 -2.021209 15 1 0 -0.475931 2.682904 1.726239 16 1 0 -2.687579 1.655844 -1.136389 17 8 0 0.772377 -0.798983 -1.241378 18 16 0 1.645702 0.020857 -0.433509 19 8 0 2.100547 1.360790 -0.529913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2860569 1.0703987 0.9211028 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 348.0490646271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745630820080E-02 A.U. after 22 cycles NFock= 21 Conv=0.27D-08 -V/T= 1.0002 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=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.99D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.20D-05 Max=2.43D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.87D-06 Max=8.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.18D-07 Max=5.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.16D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.44D-09 Max=4.43D-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 -- -1.17485 -1.10993 -1.08176 -1.01284 -0.98950 Alpha occ. eigenvalues -- -0.89993 -0.84255 -0.76946 -0.74336 -0.71690 Alpha occ. eigenvalues -- -0.63075 -0.60520 -0.59771 -0.58131 -0.54578 Alpha occ. eigenvalues -- -0.53970 -0.52487 -0.52227 -0.50847 -0.48871 Alpha occ. eigenvalues -- -0.47542 -0.45189 -0.44245 -0.43435 -0.42659 Alpha occ. eigenvalues -- -0.40047 -0.37274 -0.34821 -0.31066 Alpha virt. eigenvalues -- -0.02829 -0.01551 0.02026 0.03198 0.04451 Alpha virt. eigenvalues -- 0.08847 0.10656 0.13841 0.13997 0.15399 Alpha virt. eigenvalues -- 0.16758 0.18144 0.19305 0.19848 0.20934 Alpha virt. eigenvalues -- 0.21402 0.21533 0.21712 0.22143 0.22530 Alpha virt. eigenvalues -- 0.22782 0.22968 0.23884 0.28817 0.29754 Alpha virt. eigenvalues -- 0.30189 0.31060 0.33859 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.304362 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.941595 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.997050 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.947095 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.296442 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.037279 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.838216 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854440 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.836775 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861898 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.351705 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840795 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 4.334662 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842691 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840028 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840469 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.596479 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.844552 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.593467 Mulliken charges: 1 1 C -0.304362 2 C 0.058405 3 C 0.002950 4 C 0.052905 5 C -0.296442 6 C -0.037279 7 H 0.161784 8 H 0.145560 9 H 0.163225 10 H 0.138102 11 C -0.351705 12 H 0.159205 13 C -0.334662 14 H 0.157309 15 H 0.159972 16 H 0.159531 17 O -0.596479 18 S 1.155448 19 O -0.593467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.142578 2 C 0.203965 3 C 0.002950 4 C 0.052905 5 C -0.133216 6 C 0.100823 11 C -0.032528 13 C -0.017823 17 O -0.596479 18 S 1.155448 19 O -0.593467 APT charges: 1 1 C -0.304362 2 C 0.058405 3 C 0.002950 4 C 0.052905 5 C -0.296442 6 C -0.037279 7 H 0.161784 8 H 0.145560 9 H 0.163225 10 H 0.138102 11 C -0.351705 12 H 0.159205 13 C -0.334662 14 H 0.157309 15 H 0.159972 16 H 0.159531 17 O -0.596479 18 S 1.155448 19 O -0.593467 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.142578 2 C 0.203965 3 C 0.002950 4 C 0.052905 5 C -0.133216 6 C 0.100823 11 C -0.032528 13 C -0.017823 17 O -0.596479 18 S 1.155448 19 O -0.593467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3776 Y= -0.8167 Z= 1.2915 Tot= 1.5740 N-N= 3.480490646271D+02 E-N=-6.244418859763D+02 KE=-3.454403603989D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.724 16.982 121.812 24.132 5.544 70.705 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 -0.000048242 -0.000044137 -0.000052696 2 6 -0.012051508 -0.003561428 0.004555223 3 6 0.000007040 -0.000014681 0.000004797 4 6 -0.000006886 -0.000003285 -0.000015391 5 6 -0.002390298 0.000043054 0.003177381 6 6 0.000041440 0.000030530 0.000057604 7 1 0.000007553 0.000023355 0.000008336 8 1 -0.000000504 0.000004215 0.000009331 9 1 -0.000008376 -0.000007952 -0.000008737 10 1 -0.000013398 0.000001578 -0.000017992 11 6 0.000017630 -0.000006731 0.000008577 12 1 -0.000004450 0.000002079 -0.000000810 13 6 0.000003507 0.000003650 0.000011041 14 1 -0.000005146 -0.000003071 -0.000000939 15 1 -0.000005788 -0.000001199 -0.000002558 16 1 0.000003233 -0.000000232 -0.000003347 17 8 0.012081524 0.003583328 -0.004564603 18 16 0.002392408 -0.000007699 -0.003164293 19 8 -0.000019741 -0.000041375 -0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.012081524 RMS 0.002615330 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016607784 RMS 0.002384928 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01676 0.00173 0.00722 0.01038 0.01151 Eigenvalues --- 0.01681 0.01826 0.01935 0.01984 0.02094 Eigenvalues --- 0.02328 0.02774 0.02984 0.03938 0.04431 Eigenvalues --- 0.04523 0.06000 0.07349 0.07870 0.08542 Eigenvalues --- 0.08596 0.10187 0.10529 0.10699 0.10821 Eigenvalues --- 0.10991 0.13566 0.13667 0.14922 0.15422 Eigenvalues --- 0.17446 0.17892 0.26047 0.26217 0.26856 Eigenvalues --- 0.26894 0.27151 0.27926 0.27938 0.28000 Eigenvalues --- 0.28245 0.36999 0.37660 0.39105 0.45536 Eigenvalues --- 0.49946 0.57285 0.58757 0.68774 0.75497 Eigenvalues --- 0.76939 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D30 1 0.73815 0.23395 -0.22571 0.22413 0.19925 D11 D37 D4 D12 R18 1 -0.19915 -0.18689 0.17555 -0.16658 -0.12252 RFO step: Lambda0=7.578532440D-03 Lambda=-2.31510261D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.933 Iteration 1 RMS(Cart)= 0.07292511 RMS(Int)= 0.00787609 Iteration 2 RMS(Cart)= 0.01112855 RMS(Int)= 0.00146669 Iteration 3 RMS(Cart)= 0.00003236 RMS(Int)= 0.00146653 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00146653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59334 0.00061 0.00000 0.04069 0.04077 2.63412 R2 2.70608 0.00063 0.00000 -0.04234 -0.04222 2.66386 R3 2.05041 -0.00002 0.00000 -0.00214 -0.00214 2.04827 R4 2.80652 0.00039 0.00000 0.00915 0.00923 2.81575 R5 2.06245 -0.00001 0.00000 0.00046 0.00046 2.06290 R6 3.77945 0.01661 0.00000 -0.25915 -0.25915 3.52031 R7 2.81029 0.00074 0.00000 -0.00006 -0.00017 2.81012 R8 2.53376 -0.00001 0.00000 -0.00243 -0.00243 2.53133 R9 2.78968 0.00036 0.00000 0.00444 0.00427 2.79395 R10 2.53668 -0.00001 0.00000 -0.00187 -0.00187 2.53481 R11 2.58332 -0.00002 0.00000 0.03486 0.03488 2.61820 R12 2.06022 -0.00001 0.00000 -0.00097 -0.00097 2.05926 R13 2.06043 -0.00002 0.00000 0.00073 0.00073 2.06116 R14 2.04081 0.00000 0.00000 -0.00095 -0.00095 2.03986 R15 2.04118 -0.00001 0.00000 -0.00034 -0.00034 2.04084 R16 2.04171 0.00000 0.00000 0.00027 0.00027 2.04199 R17 2.04253 0.00000 0.00000 0.00146 0.00146 2.04399 R18 2.73030 -0.00036 0.00000 0.04881 0.04881 2.77911 R19 2.68021 -0.00005 0.00000 0.01382 0.01382 2.69404 A1 2.07061 0.00098 0.00000 -0.01611 -0.01980 2.05081 A2 2.12142 -0.00061 0.00000 -0.01156 -0.00986 2.11155 A3 2.08047 -0.00023 0.00000 0.02354 0.02508 2.10555 A4 2.10590 -0.00150 0.00000 -0.03128 -0.03671 2.06919 A5 2.11828 0.00047 0.00000 -0.00459 -0.00565 2.11262 A6 1.65750 0.00278 0.00000 0.03523 0.03645 1.69395 A7 2.03801 0.00074 0.00000 0.01007 0.00831 2.04632 A8 1.58925 0.00232 0.00000 0.06812 0.06921 1.65846 A9 1.65519 -0.00383 0.00000 0.01469 0.01411 1.66930 A10 2.02031 0.00064 0.00000 -0.01279 -0.01623 2.00407 A11 2.10340 -0.00029 0.00000 0.00330 0.00502 2.10842 A12 2.15929 -0.00037 0.00000 0.00953 0.01124 2.17053 A13 2.02209 0.00034 0.00000 -0.01274 -0.01650 2.00559 A14 2.14897 -0.00016 0.00000 0.00395 0.00582 2.15480 A15 2.11192 -0.00019 0.00000 0.00881 0.01070 2.12261 A16 2.11684 -0.00058 0.00000 -0.02859 -0.03580 2.08104 A17 2.02904 0.00031 0.00000 0.00276 0.00032 2.02937 A18 2.11333 0.00035 0.00000 -0.00713 -0.00933 2.10400 A19 2.09820 0.00020 0.00000 -0.00914 -0.01287 2.08533 A20 2.06509 -0.00010 0.00000 0.01807 0.01977 2.08486 A21 2.11401 -0.00002 0.00000 -0.01178 -0.01014 2.10387 A22 2.15835 0.00000 0.00000 0.00045 0.00045 2.15879 A23 2.15287 0.00000 0.00000 -0.00130 -0.00130 2.15157 A24 1.97193 0.00000 0.00000 0.00085 0.00085 1.97278 A25 2.15370 0.00000 0.00000 0.00249 0.00249 2.15620 A26 2.15656 0.00000 0.00000 -0.00314 -0.00314 2.15341 A27 1.97292 0.00000 0.00000 0.00065 0.00065 1.97358 A28 2.10083 0.01072 0.00000 0.01656 0.01656 2.11740 A29 2.33494 -0.00002 0.00000 -0.05120 -0.05120 2.28374 D1 -0.42957 -0.00011 0.00000 -0.16640 -0.16536 -0.59493 D2 2.93782 0.00137 0.00000 -0.03085 -0.03123 2.90659 D3 1.21434 0.00408 0.00000 -0.06963 -0.06989 1.14446 D4 2.86987 -0.00117 0.00000 -0.13820 -0.13748 2.73239 D5 -0.04592 0.00031 0.00000 -0.00265 -0.00335 -0.04928 D6 -1.76940 0.00302 0.00000 -0.04142 -0.04201 -1.81141 D7 0.02176 0.00052 0.00000 0.01548 0.01522 0.03698 D8 -3.00470 -0.00026 0.00000 0.04398 0.04403 -2.96067 D9 3.00928 0.00152 0.00000 -0.01518 -0.01576 2.99352 D10 -0.01718 0.00074 0.00000 0.01331 0.01305 -0.00414 D11 0.44435 0.00016 0.00000 0.13235 0.13104 0.57539 D12 -2.67736 0.00089 0.00000 0.13036 0.12938 -2.54799 D13 -2.91302 -0.00127 0.00000 0.00128 0.00052 -2.91250 D14 0.24845 -0.00054 0.00000 -0.00071 -0.00114 0.24731 D15 -1.23830 -0.00434 0.00000 0.05317 0.05354 -1.18476 D16 1.92317 -0.00361 0.00000 0.05118 0.05188 1.97505 D17 -1.08809 0.00021 0.00000 -0.04929 -0.04895 -1.13704 D18 1.02202 -0.00084 0.00000 -0.07053 -0.07112 0.95090 D19 3.06367 -0.00010 0.00000 -0.05236 -0.05212 3.01155 D20 -0.07114 -0.00077 0.00000 0.04132 0.04136 -0.02977 D21 3.09221 -0.00005 0.00000 0.03973 0.04006 3.13227 D22 3.04987 -0.00152 0.00000 0.04329 0.04300 3.09286 D23 -0.06998 -0.00081 0.00000 0.04171 0.04170 -0.02828 D24 -0.02838 -0.00039 0.00000 0.00242 0.00223 -0.02615 D25 3.11384 -0.00039 0.00000 0.00171 0.00152 3.11536 D26 3.13474 0.00039 0.00000 0.00054 0.00073 3.13548 D27 -0.00622 0.00039 0.00000 -0.00017 0.00002 -0.00620 D28 -0.31848 0.00088 0.00000 -0.19009 -0.18908 -0.50756 D29 3.05426 0.00044 0.00000 -0.03304 -0.03284 3.02143 D30 2.80186 0.00018 0.00000 -0.18860 -0.18786 2.61400 D31 -0.10858 -0.00025 0.00000 -0.03154 -0.03162 -0.14020 D32 -0.00875 -0.00037 0.00000 0.00086 0.00069 -0.00806 D33 3.14149 -0.00038 0.00000 0.00156 0.00139 -3.14031 D34 -3.12751 0.00037 0.00000 -0.00054 -0.00036 -3.12788 D35 0.02273 0.00037 0.00000 0.00016 0.00033 0.02306 D36 0.35966 -0.00079 0.00000 0.16795 0.16680 0.52646 D37 -2.90034 0.00001 0.00000 0.14064 0.13967 -2.76067 D38 -3.02421 -0.00034 0.00000 0.00444 0.00481 -3.01940 D39 -0.00102 0.00046 0.00000 -0.02287 -0.02232 -0.02335 D40 -1.92161 0.00000 0.00000 0.10738 0.10738 -1.81423 Item Value Threshold Converged? Maximum Force 0.016608 0.000450 NO RMS Force 0.002385 0.000300 NO Maximum Displacement 0.243117 0.001800 NO RMS Displacement 0.076192 0.001200 NO Predicted change in Energy= 3.572345D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582693 -2.024120 0.532780 2 6 0 -0.952288 -1.304035 -0.602065 3 6 0 -1.393709 0.109422 -0.436292 4 6 0 -0.725606 0.846606 0.668930 5 6 0 0.241682 0.049923 1.453528 6 6 0 0.052082 -1.317225 1.574165 7 1 0 -0.619510 -3.107349 0.542792 8 1 0 -1.243831 -1.814004 -1.522182 9 1 0 0.828763 0.595016 2.192228 10 1 0 0.506029 -1.869198 2.398137 11 6 0 -0.983679 2.129307 0.964460 12 1 0 -1.691532 2.737912 0.422474 13 6 0 -2.339041 0.630364 -1.229572 14 1 0 -2.812098 0.083932 -2.032856 15 1 0 -0.495804 2.662171 1.767180 16 1 0 -2.707235 1.642610 -1.130990 17 8 0 0.768655 -0.871965 -1.169462 18 16 0 1.640123 0.002374 -0.370173 19 8 0 2.003760 1.369514 -0.546512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393914 0.000000 3 C 2.479687 1.490032 0.000000 4 C 2.877504 2.508400 1.487049 0.000000 5 C 2.414337 2.735732 2.499892 1.478494 0.000000 6 C 1.409653 2.396854 2.857896 2.471116 1.385494 7 H 1.083900 2.161800 3.450450 3.957389 3.396977 8 H 2.168898 1.091641 2.213863 3.485452 3.812587 9 H 3.406736 3.819243 3.476248 2.190844 1.089711 10 H 2.165381 3.383387 3.944354 3.447125 2.155270 11 C 4.195008 3.773966 2.492020 1.341365 2.462627 12 H 4.890668 4.234796 2.781211 2.137941 3.467805 13 C 3.638259 2.461452 1.339525 2.500848 3.767766 14 H 3.999577 2.726263 2.135766 3.497823 4.634825 15 H 4.846918 4.642466 3.489705 2.134300 2.732417 16 H 4.552660 3.470204 2.135093 2.792882 4.232316 17 O 2.459925 1.862866 2.485252 2.926771 2.829780 18 S 3.140527 2.912228 3.036440 2.718297 2.298648 19 O 4.401291 3.986122 3.625296 3.033178 2.974290 6 7 8 9 10 6 C 0.000000 7 H 2.172397 0.000000 8 H 3.393161 2.515280 0.000000 9 H 2.154507 4.304142 4.888340 0.000000 10 H 1.090721 2.498431 4.293478 2.493774 0.000000 11 C 3.650085 5.266211 4.669129 2.673277 4.501411 12 H 4.561876 5.943970 4.970116 3.751789 5.473388 13 C 4.167914 4.479794 2.694446 4.663148 5.244283 14 H 4.814288 4.650342 2.514440 5.600751 5.870126 15 H 4.021569 5.899303 5.604960 2.491640 4.683490 16 H 4.867475 5.451812 3.773958 4.964325 5.925588 17 O 2.870404 3.139388 2.249877 3.668325 3.713652 18 S 2.836135 3.950926 3.597713 2.752350 3.528808 19 O 3.940162 5.301926 4.651189 3.079150 4.626381 11 12 13 14 15 11 C 0.000000 12 H 1.079447 0.000000 13 C 2.982886 2.755047 0.000000 14 H 4.063321 3.785224 1.080572 0.000000 15 H 1.079965 1.801038 4.062792 5.143229 0.000000 16 H 2.756525 2.155131 1.081632 1.803839 3.785409 17 O 4.078226 4.649515 3.452300 3.805388 4.765799 18 S 3.631725 4.383079 4.119063 4.753255 4.025541 19 O 3.432945 4.057910 4.457895 5.201387 3.643069 16 17 18 19 16 H 0.000000 17 O 4.290266 0.000000 18 S 4.708369 1.470642 0.000000 19 O 4.754963 2.633966 1.425622 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.418509 -2.044153 0.588419 2 6 0 -0.876729 -1.378776 -0.547497 3 6 0 -1.413199 0.003019 -0.395719 4 6 0 -0.763538 0.811426 0.669990 5 6 0 0.284330 0.104225 1.436660 6 6 0 0.197986 -1.269807 1.592135 7 1 0 -0.376726 -3.126722 0.622144 8 1 0 -1.161241 -1.929436 -1.446111 9 1 0 0.854862 0.706808 2.142958 10 1 0 0.717796 -1.768726 2.411006 11 6 0 -1.103480 2.078929 0.947722 12 1 0 -1.871075 2.622725 0.418299 13 6 0 -2.419576 0.436623 -1.166121 14 1 0 -2.878502 -0.160650 -1.940904 15 1 0 -0.628823 2.663717 1.721705 16 1 0 -2.856347 1.422010 -1.075727 17 8 0 0.788678 -0.838203 -1.183477 18 16 0 1.620963 0.114404 -0.433392 19 8 0 1.878938 1.499564 -0.650601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3047756 1.1077545 0.9387662 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 350.1868783874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\3_Exo_TS_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999160 0.013052 -0.014327 -0.036106 Ang= 4.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.945204534833E-02 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 1.0003 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 0.005774619 -0.001978025 0.008649992 2 6 0.000732602 0.004408067 -0.006364381 3 6 -0.000905466 0.001180741 -0.000592480 4 6 -0.001905826 0.001337462 -0.000069506 5 6 0.004625853 0.007530487 -0.002188793 6 6 -0.002155422 -0.010369224 -0.002883270 7 1 -0.000466727 -0.000054044 0.000451971 8 1 -0.000468663 -0.000349518 -0.000369367 9 1 -0.000562258 0.000329913 0.001379014 10 1 -0.000718530 0.000013865 0.000248564 11 6 0.000018299 -0.000399109 -0.000246770 12 1 0.000122316 0.000042995 -0.000110865 13 6 0.000305207 -0.000013053 0.000235979 14 1 0.000003034 -0.000008453 0.000005451 15 1 -0.000019163 -0.000025474 0.000014351 16 1 0.000065129 0.000031367 -0.000039103 17 8 -0.007363458 -0.005804089 -0.004552101 18 16 0.002552522 0.002482051 0.006537960 19 8 0.000365934 0.001644040 -0.000106645 ------------------------------------------------------------------- Cartesian Forces: Max 0.010369224 RMS 0.003120493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008646215 RMS 0.001938871 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.04523 0.00199 0.00770 0.01046 0.01345 Eigenvalues --- 0.01692 0.01826 0.01935 0.01987 0.02088 Eigenvalues --- 0.02327 0.02768 0.02983 0.04198 0.04431 Eigenvalues --- 0.04561 0.06007 0.07377 0.07817 0.08541 Eigenvalues --- 0.08596 0.10160 0.10469 0.10693 0.10813 Eigenvalues --- 0.10929 0.13510 0.13653 0.14920 0.15370 Eigenvalues --- 0.17402 0.17871 0.26042 0.26194 0.26856 Eigenvalues --- 0.26891 0.27125 0.27836 0.27937 0.27990 Eigenvalues --- 0.28177 0.36935 0.37581 0.39097 0.45521 Eigenvalues --- 0.49940 0.57273 0.58623 0.68595 0.75496 Eigenvalues --- 0.76932 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D30 1 -0.74458 -0.22522 0.21216 -0.19312 -0.19053 D37 D4 D11 R18 D12 1 0.18826 -0.16374 0.16349 0.16231 0.13665 RFO step: Lambda0=1.518553731D-03 Lambda=-1.20643925D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02656485 RMS(Int)= 0.00057244 Iteration 2 RMS(Cart)= 0.00076145 RMS(Int)= 0.00019071 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00019071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63412 0.00761 0.00000 -0.00422 -0.00427 2.62985 R2 2.66386 -0.00415 0.00000 0.00327 0.00328 2.66714 R3 2.04827 0.00007 0.00000 0.00098 0.00098 2.04925 R4 2.81575 0.00135 0.00000 -0.00423 -0.00430 2.81145 R5 2.06290 0.00060 0.00000 0.00042 0.00042 2.06333 R6 3.52031 -0.00507 0.00000 0.12588 0.12588 3.64619 R7 2.81012 0.00026 0.00000 0.00008 0.00006 2.81018 R8 2.53133 -0.00038 0.00000 0.00084 0.00084 2.53218 R9 2.79395 0.00200 0.00000 0.00131 0.00137 2.79532 R10 2.53481 -0.00046 0.00000 0.00012 0.00012 2.53493 R11 2.61820 0.00865 0.00000 0.00041 0.00046 2.61867 R12 2.05926 0.00080 0.00000 0.00130 0.00130 2.06056 R13 2.06116 -0.00012 0.00000 -0.00060 -0.00060 2.06056 R14 2.03986 0.00000 0.00000 0.00038 0.00038 2.04024 R15 2.04084 -0.00001 0.00000 0.00016 0.00016 2.04100 R16 2.04199 0.00000 0.00000 0.00006 0.00006 2.04204 R17 2.04399 0.00000 0.00000 -0.00026 -0.00026 2.04373 R18 2.77911 0.00768 0.00000 -0.00205 -0.00205 2.77706 R19 2.69404 0.00168 0.00000 0.00043 0.00043 2.69447 A1 2.05081 -0.00057 0.00000 0.00970 0.00906 2.05987 A2 2.11155 0.00063 0.00000 0.00051 0.00063 2.11218 A3 2.10555 -0.00002 0.00000 -0.00536 -0.00523 2.10032 A4 2.06919 0.00065 0.00000 0.01895 0.01799 2.08718 A5 2.11262 0.00013 0.00000 -0.00021 -0.00045 2.11218 A6 1.69395 -0.00215 0.00000 -0.02206 -0.02177 1.67218 A7 2.04632 -0.00056 0.00000 -0.00132 -0.00156 2.04476 A8 1.65846 -0.00020 0.00000 -0.02702 -0.02677 1.63169 A9 1.66930 0.00173 0.00000 -0.00065 -0.00075 1.66855 A10 2.00407 0.00018 0.00000 0.00745 0.00688 2.01095 A11 2.10842 0.00007 0.00000 -0.00235 -0.00206 2.10636 A12 2.17053 -0.00025 0.00000 -0.00509 -0.00480 2.16573 A13 2.00559 0.00019 0.00000 0.00792 0.00747 2.01306 A14 2.15480 -0.00030 0.00000 -0.00274 -0.00252 2.15228 A15 2.12261 0.00012 0.00000 -0.00517 -0.00494 2.11767 A16 2.08104 -0.00041 0.00000 0.00860 0.00814 2.08918 A17 2.02937 0.00012 0.00000 -0.00010 0.00000 2.02937 A18 2.10400 0.00000 0.00000 -0.00051 -0.00041 2.10359 A19 2.08533 0.00013 0.00000 0.00606 0.00559 2.09091 A20 2.08486 -0.00014 0.00000 -0.00276 -0.00262 2.08224 A21 2.10387 0.00006 0.00000 -0.00066 -0.00052 2.10336 A22 2.15879 0.00000 0.00000 -0.00005 -0.00005 2.15875 A23 2.15157 -0.00001 0.00000 0.00037 0.00037 2.15194 A24 1.97278 0.00001 0.00000 -0.00033 -0.00033 1.97245 A25 2.15620 0.00000 0.00000 -0.00077 -0.00077 2.15543 A26 2.15341 -0.00001 0.00000 0.00083 0.00083 2.15424 A27 1.97358 0.00002 0.00000 -0.00006 -0.00006 1.97351 A28 2.11740 -0.00770 0.00000 -0.02806 -0.02806 2.08933 A29 2.28374 0.00013 0.00000 -0.00011 -0.00011 2.28363 D1 -0.59493 0.00041 0.00000 0.06918 0.06945 -0.52548 D2 2.90659 -0.00019 0.00000 0.01448 0.01453 2.92112 D3 1.14446 -0.00091 0.00000 0.02936 0.02930 1.17376 D4 2.73239 0.00015 0.00000 0.04055 0.04074 2.77313 D5 -0.04928 -0.00044 0.00000 -0.01416 -0.01418 -0.06345 D6 -1.81141 -0.00117 0.00000 0.00072 0.00060 -1.81081 D7 0.03698 -0.00032 0.00000 -0.01307 -0.01299 0.02399 D8 -2.96067 -0.00078 0.00000 -0.03370 -0.03366 -2.99433 D9 2.99352 0.00001 0.00000 0.01611 0.01615 3.00967 D10 -0.00414 -0.00045 0.00000 -0.00452 -0.00452 -0.00865 D11 0.57539 -0.00046 0.00000 -0.06896 -0.06917 0.50622 D12 -2.54799 -0.00064 0.00000 -0.07011 -0.07031 -2.61830 D13 -2.91250 0.00025 0.00000 -0.01630 -0.01630 -2.92880 D14 0.24731 0.00007 0.00000 -0.01745 -0.01745 0.22986 D15 -1.18476 0.00201 0.00000 -0.03173 -0.03161 -1.21637 D16 1.97505 0.00184 0.00000 -0.03288 -0.03275 1.94229 D17 -1.13704 0.00068 0.00000 0.02327 0.02326 -1.11378 D18 0.95090 0.00094 0.00000 0.03366 0.03366 0.98457 D19 3.01155 0.00060 0.00000 0.02793 0.02794 3.03949 D20 -0.02977 0.00071 0.00000 0.01451 0.01448 -0.01529 D21 3.13227 0.00031 0.00000 0.01406 0.01406 -3.13686 D22 3.09286 0.00089 0.00000 0.01575 0.01572 3.10858 D23 -0.02828 0.00049 0.00000 0.01530 0.01529 -0.01299 D24 -0.02615 0.00010 0.00000 0.00111 0.00110 -0.02505 D25 3.11536 0.00017 0.00000 0.00396 0.00395 3.11932 D26 3.13548 -0.00009 0.00000 -0.00030 -0.00029 3.13519 D27 -0.00620 -0.00003 0.00000 0.00256 0.00257 -0.00363 D28 -0.50756 -0.00032 0.00000 0.04144 0.04149 -0.46607 D29 3.02143 0.00045 0.00000 0.02016 0.02018 3.04160 D30 2.61400 0.00006 0.00000 0.04191 0.04193 2.65593 D31 -0.14020 0.00084 0.00000 0.02063 0.02062 -0.11958 D32 -0.00806 0.00007 0.00000 -0.00134 -0.00136 -0.00942 D33 -3.14031 0.00019 0.00000 0.00024 0.00022 -3.14009 D34 -3.12788 -0.00036 0.00000 -0.00197 -0.00195 -3.12983 D35 0.02306 -0.00024 0.00000 -0.00039 -0.00037 0.02269 D36 0.52646 0.00000 0.00000 -0.04495 -0.04500 0.48147 D37 -2.76067 0.00045 0.00000 -0.02426 -0.02425 -2.78492 D38 -3.01940 -0.00079 0.00000 -0.02253 -0.02257 -3.04197 D39 -0.02335 -0.00034 0.00000 -0.00184 -0.00182 -0.02516 D40 -1.81423 0.00023 0.00000 -0.03006 -0.03006 -1.84429 Item Value Threshold Converged? Maximum Force 0.008646 0.000450 NO RMS Force 0.001939 0.000300 NO Maximum Displacement 0.104503 0.001800 NO RMS Displacement 0.026494 0.001200 NO Predicted change in Energy= 1.689954D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564220 -2.031221 0.531469 2 6 0 -0.991180 -1.315382 -0.582976 3 6 0 -1.403561 0.105807 -0.429407 4 6 0 -0.735589 0.843528 0.675581 5 6 0 0.226254 0.052750 1.474087 6 6 0 0.071367 -1.320798 1.572311 7 1 0 -0.582344 -3.115454 0.539810 8 1 0 -1.299132 -1.827695 -1.496688 9 1 0 0.795882 0.600994 2.225038 10 1 0 0.536826 -1.873441 2.388958 11 6 0 -0.989080 2.129272 0.961992 12 1 0 -1.690546 2.738295 0.411834 13 6 0 -2.329904 0.640114 -1.236825 14 1 0 -2.805210 0.096682 -2.040859 15 1 0 -0.502764 2.665160 1.763762 16 1 0 -2.676867 1.660925 -1.152011 17 8 0 0.775383 -0.857964 -1.209807 18 16 0 1.642184 -0.004064 -0.385731 19 8 0 2.016568 1.363750 -0.533971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391656 0.000000 3 C 2.488908 1.487757 0.000000 4 C 2.883455 2.512008 1.487083 0.000000 5 C 2.419982 2.754168 2.506472 1.479217 0.000000 6 C 1.411391 2.402977 2.866616 2.477824 1.385739 7 H 1.084417 2.160568 3.462702 3.964273 3.400622 8 H 2.166781 1.091865 2.210978 3.488805 3.832542 9 H 3.412712 3.840707 3.482648 2.192041 1.090401 10 H 2.165055 3.388012 3.952936 3.454941 2.154914 11 C 4.204230 3.775258 2.490421 1.341427 2.459923 12 H 4.902163 4.232145 2.778496 2.138141 3.466216 13 C 3.657941 2.458387 1.339970 2.498103 3.772001 14 H 4.020805 2.722141 2.135762 3.495733 4.641826 15 H 4.855750 4.646551 3.488798 2.134640 2.727648 16 H 4.574858 3.467528 2.135851 2.788690 4.232107 17 O 2.490604 1.929480 2.507125 2.955130 2.886907 18 S 3.133503 2.948401 3.048039 2.738357 2.338164 19 O 4.395618 4.028238 3.645633 3.050904 2.992698 6 7 8 9 10 6 C 0.000000 7 H 2.171218 0.000000 8 H 3.399113 2.513848 0.000000 9 H 2.155054 4.307144 4.913131 0.000000 10 H 1.090403 2.492888 4.297799 2.493352 0.000000 11 C 3.660604 5.277388 4.668921 2.667772 4.515122 12 H 4.574634 5.959100 4.964264 3.746744 5.489837 13 C 4.183602 4.507182 2.687024 4.664394 5.261407 14 H 4.831039 4.681753 2.503522 5.605361 5.888452 15 H 4.031642 5.909306 5.608072 2.481943 4.697926 16 H 4.885222 5.482982 3.766620 4.958619 5.946262 17 O 2.906894 3.162411 2.307875 3.731908 3.746893 18 S 2.834640 3.935213 3.634721 2.810415 3.523533 19 O 3.927726 5.288726 4.701703 3.111913 4.605709 11 12 13 14 15 11 C 0.000000 12 H 1.079647 0.000000 13 C 2.974929 2.743943 0.000000 14 H 4.055473 3.773101 1.080603 0.000000 15 H 1.080052 1.801078 4.054969 5.135511 0.000000 16 H 2.745357 2.139898 1.081496 1.803712 3.773187 17 O 4.093118 4.652268 3.447865 3.797715 4.784158 18 S 3.645686 4.389047 4.113005 4.746463 4.043004 19 O 3.443523 4.065294 4.462004 5.208235 3.649696 16 17 18 19 16 H 0.000000 17 O 4.273894 0.000000 18 S 4.691863 1.469555 0.000000 19 O 4.743271 2.633118 1.425852 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378761 -2.052357 0.589667 2 6 0 -0.895453 -1.402084 -0.526971 3 6 0 -1.420650 -0.016612 -0.392610 4 6 0 -0.785634 0.800973 0.674969 5 6 0 0.261167 0.112582 1.461359 6 6 0 0.224460 -1.266236 1.594735 7 1 0 -0.305963 -3.133825 0.622650 8 1 0 -1.185273 -1.960546 -1.419324 9 1 0 0.804028 0.724512 2.182342 10 1 0 0.757426 -1.758080 2.408992 11 6 0 -1.137478 2.067955 0.940278 12 1 0 -1.902693 2.602981 0.398216 13 6 0 -2.410908 0.418992 -1.183280 14 1 0 -2.861720 -0.181636 -1.960272 15 1 0 -0.675132 2.661925 1.714842 16 1 0 -2.839429 1.409313 -1.110707 17 8 0 0.808231 -0.815422 -1.217028 18 16 0 1.623632 0.127456 -0.438766 19 8 0 1.878042 1.517519 -0.628642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955917 1.0979467 0.9347150 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 349.3881623220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\3_Exo_TS_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000156 0.001411 -0.005571 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.952372308387E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 1.0003 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 -0.000677839 0.000313833 -0.001276115 2 6 -0.001451099 -0.000744576 0.001263999 3 6 0.000495189 -0.000370728 0.000167469 4 6 0.000114595 -0.000086833 -0.000098729 5 6 -0.000775739 -0.000871577 0.000361326 6 6 0.000122480 0.000831974 0.000627689 7 1 0.000207172 -0.000018727 -0.000139105 8 1 0.000283209 0.000090977 0.000076340 9 1 0.000125759 -0.000005199 -0.000165097 10 1 0.000158368 -0.000070872 -0.000061970 11 6 0.000068356 0.000078195 -0.000067768 12 1 0.000000820 -0.000000840 0.000011674 13 6 0.000042535 0.000035719 -0.000148245 14 1 -0.000004623 -0.000000877 -0.000014766 15 1 0.000001828 0.000006253 -0.000003696 16 1 -0.000010401 0.000007486 0.000010848 17 8 0.001141786 0.000745116 0.000435349 18 16 -0.000068387 0.000104920 -0.000774199 19 8 0.000225990 -0.000044244 -0.000205004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001451099 RMS 0.000468520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002736530 RMS 0.000423851 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.05785 0.00190 0.00807 0.01046 0.01372 Eigenvalues --- 0.01683 0.01823 0.01931 0.01986 0.02115 Eigenvalues --- 0.02369 0.02848 0.02986 0.04230 0.04430 Eigenvalues --- 0.04574 0.06068 0.07391 0.07853 0.08542 Eigenvalues --- 0.08596 0.10188 0.10490 0.10698 0.10819 Eigenvalues --- 0.10944 0.13558 0.13729 0.14921 0.15433 Eigenvalues --- 0.17481 0.17907 0.26049 0.26254 0.26856 Eigenvalues --- 0.26896 0.27171 0.27937 0.27992 0.28012 Eigenvalues --- 0.28425 0.36976 0.37619 0.39100 0.45527 Eigenvalues --- 0.49934 0.57266 0.58698 0.68615 0.75495 Eigenvalues --- 0.76934 Eigenvectors required to have negative eigenvalues: R6 D28 D1 D36 D30 1 -0.74707 -0.21001 -0.20363 0.20158 -0.17957 D11 D37 D4 R18 D12 1 0.17890 0.17669 -0.16574 0.16339 0.15917 RFO step: Lambda0=7.781203662D-05 Lambda=-5.64987834D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00898428 RMS(Int)= 0.00006139 Iteration 2 RMS(Cart)= 0.00009136 RMS(Int)= 0.00000616 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62985 -0.00100 0.00000 0.00265 0.00265 2.63250 R2 2.66714 0.00039 0.00000 -0.00282 -0.00282 2.66432 R3 2.04925 0.00001 0.00000 -0.00002 -0.00002 2.04923 R4 2.81145 -0.00050 0.00000 0.00015 0.00015 2.81160 R5 2.06333 -0.00019 0.00000 -0.00020 -0.00020 2.06313 R6 3.64619 0.00156 0.00000 -0.02611 -0.02611 3.62008 R7 2.81018 -0.00009 0.00000 -0.00012 -0.00012 2.81006 R8 2.53218 0.00009 0.00000 -0.00002 -0.00002 2.53215 R9 2.79532 -0.00007 0.00000 0.00028 0.00028 2.79560 R10 2.53493 0.00005 0.00000 -0.00010 -0.00010 2.53483 R11 2.61867 -0.00079 0.00000 0.00271 0.00271 2.62138 R12 2.06056 -0.00005 0.00000 -0.00003 -0.00003 2.06053 R13 2.06056 0.00006 0.00000 0.00003 0.00003 2.06059 R14 2.04024 -0.00001 0.00000 -0.00010 -0.00010 2.04014 R15 2.04100 0.00000 0.00000 -0.00006 -0.00006 2.04094 R16 2.04204 0.00001 0.00000 0.00005 0.00005 2.04209 R17 2.04373 0.00001 0.00000 0.00015 0.00015 2.04388 R18 2.77706 -0.00042 0.00000 0.00376 0.00376 2.78081 R19 2.69447 0.00004 0.00000 0.00085 0.00085 2.69532 A1 2.05987 0.00024 0.00000 -0.00131 -0.00132 2.05855 A2 2.11218 -0.00017 0.00000 -0.00107 -0.00107 2.11111 A3 2.10032 -0.00008 0.00000 0.00169 0.00169 2.10201 A4 2.08718 0.00011 0.00000 -0.00088 -0.00089 2.08629 A5 2.11218 -0.00027 0.00000 -0.00102 -0.00102 2.11116 A6 1.67218 0.00072 0.00000 0.00088 0.00088 1.67305 A7 2.04476 0.00018 0.00000 0.00095 0.00096 2.04572 A8 1.63169 -0.00035 0.00000 0.00121 0.00122 1.63290 A9 1.66855 -0.00048 0.00000 0.00114 0.00113 1.66969 A10 2.01095 -0.00005 0.00000 -0.00120 -0.00122 2.00974 A11 2.10636 0.00000 0.00000 0.00048 0.00048 2.10685 A12 2.16573 0.00005 0.00000 0.00080 0.00080 2.16653 A13 2.01306 -0.00007 0.00000 -0.00171 -0.00173 2.01133 A14 2.15228 0.00003 0.00000 0.00053 0.00054 2.15282 A15 2.11767 0.00003 0.00000 0.00122 0.00123 2.11890 A16 2.08918 0.00020 0.00000 -0.00185 -0.00189 2.08729 A17 2.02937 -0.00007 0.00000 -0.00034 -0.00035 2.02901 A18 2.10359 -0.00003 0.00000 -0.00133 -0.00134 2.10225 A19 2.09091 -0.00031 0.00000 -0.00181 -0.00183 2.08908 A20 2.08224 0.00012 0.00000 0.00148 0.00148 2.08372 A21 2.10336 0.00018 0.00000 -0.00020 -0.00020 2.10316 A22 2.15875 0.00001 0.00000 0.00009 0.00009 2.15883 A23 2.15194 0.00000 0.00000 0.00000 0.00000 2.15195 A24 1.97245 -0.00001 0.00000 -0.00008 -0.00008 1.97237 A25 2.15543 0.00001 0.00000 0.00019 0.00019 2.15562 A26 2.15424 -0.00001 0.00000 -0.00025 -0.00025 2.15399 A27 1.97351 0.00000 0.00000 0.00006 0.00006 1.97357 A28 2.08933 0.00274 0.00000 0.00762 0.00762 2.09695 A29 2.28363 -0.00012 0.00000 -0.00273 -0.00273 2.28090 D1 -0.52548 0.00013 0.00000 -0.00784 -0.00784 -0.53332 D2 2.92112 0.00000 0.00000 -0.00439 -0.00439 2.91673 D3 1.17376 0.00017 0.00000 -0.00607 -0.00607 1.16769 D4 2.77313 0.00014 0.00000 -0.00303 -0.00303 2.77010 D5 -0.06345 0.00001 0.00000 0.00043 0.00042 -0.06303 D6 -1.81081 0.00018 0.00000 -0.00126 -0.00126 -1.81207 D7 0.02399 -0.00011 0.00000 -0.00088 -0.00088 0.02311 D8 -2.99433 0.00005 0.00000 0.00407 0.00408 -2.99026 D9 3.00967 -0.00012 0.00000 -0.00591 -0.00591 3.00375 D10 -0.00865 0.00003 0.00000 -0.00096 -0.00096 -0.00961 D11 0.50622 -0.00003 0.00000 0.00471 0.00471 0.51093 D12 -2.61830 -0.00001 0.00000 -0.00002 -0.00002 -2.61832 D13 -2.92880 0.00002 0.00000 0.00106 0.00106 -2.92775 D14 0.22986 0.00003 0.00000 -0.00367 -0.00367 0.22619 D15 -1.21637 -0.00068 0.00000 0.00312 0.00311 -1.21325 D16 1.94229 -0.00067 0.00000 -0.00162 -0.00162 1.94068 D17 -1.11378 -0.00057 0.00000 -0.01478 -0.01478 -1.12855 D18 0.98457 -0.00041 0.00000 -0.01538 -0.01538 0.96919 D19 3.03949 -0.00034 0.00000 -0.01410 -0.01410 3.02539 D20 -0.01529 -0.00019 0.00000 0.00618 0.00618 -0.00911 D21 -3.13686 -0.00013 0.00000 0.00368 0.00369 -3.13317 D22 3.10858 -0.00020 0.00000 0.01109 0.01109 3.11967 D23 -0.01299 -0.00015 0.00000 0.00859 0.00859 -0.00440 D24 -0.02505 -0.00001 0.00000 0.00364 0.00364 -0.02141 D25 3.11932 -0.00002 0.00000 0.00304 0.00305 3.12236 D26 3.13519 0.00000 0.00000 -0.00151 -0.00151 3.13368 D27 -0.00363 0.00000 0.00000 -0.00210 -0.00211 -0.00574 D28 -0.46607 0.00020 0.00000 -0.01487 -0.01487 -0.48094 D29 3.04160 -0.00007 0.00000 -0.00444 -0.00444 3.03716 D30 2.65593 0.00014 0.00000 -0.01243 -0.01243 2.64350 D31 -0.11958 -0.00012 0.00000 -0.00200 -0.00200 -0.12158 D32 -0.00942 -0.00002 0.00000 0.00144 0.00144 -0.00798 D33 -3.14009 -0.00003 0.00000 0.00069 0.00069 -3.13940 D34 -3.12983 0.00004 0.00000 -0.00117 -0.00118 -3.13100 D35 0.02269 0.00004 0.00000 -0.00193 -0.00193 0.02076 D36 0.48147 -0.00009 0.00000 0.01242 0.01241 0.49387 D37 -2.78492 -0.00025 0.00000 0.00752 0.00752 -2.77740 D38 -3.04197 0.00018 0.00000 0.00174 0.00174 -3.04023 D39 -0.02516 0.00002 0.00000 -0.00315 -0.00315 -0.02831 D40 -1.84429 -0.00062 0.00000 -0.00166 -0.00166 -1.84595 Item Value Threshold Converged? Maximum Force 0.002737 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.045954 0.001800 NO RMS Displacement 0.008982 0.001200 NO Predicted change in Energy= 1.067364D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567939 -2.032253 0.535659 2 6 0 -0.988553 -1.315245 -0.582194 3 6 0 -1.401888 0.105812 -0.429202 4 6 0 -0.734946 0.842346 0.677114 5 6 0 0.231521 0.050710 1.469438 6 6 0 0.068889 -1.322891 1.574440 7 1 0 -0.588974 -3.116427 0.543323 8 1 0 -1.293576 -1.828229 -1.496386 9 1 0 0.804101 0.598243 2.218639 10 1 0 0.533498 -1.874301 2.392424 11 6 0 -0.990918 2.126649 0.967517 12 1 0 -1.695073 2.735453 0.420662 13 6 0 -2.323366 0.641730 -1.241087 14 1 0 -2.796645 0.098953 -2.046790 15 1 0 -0.504594 2.661384 1.770005 16 1 0 -2.668392 1.663429 -1.158089 17 8 0 0.768512 -0.862511 -1.196623 18 16 0 1.634517 0.006459 -0.383993 19 8 0 2.007893 1.371943 -0.558289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393058 0.000000 3 C 2.489528 1.487836 0.000000 4 C 2.882918 2.511050 1.487020 0.000000 5 C 2.418639 2.750201 2.505174 1.479366 0.000000 6 C 1.409897 2.401939 2.866873 2.477821 1.387175 7 H 1.084406 2.161183 3.462580 3.963722 3.400244 8 H 2.167345 1.091760 2.211590 3.488287 3.827852 9 H 3.410927 3.836627 3.481370 2.191929 1.090386 10 H 2.164644 3.387850 3.953244 3.454187 2.156099 11 C 4.202604 3.774684 2.490683 1.341377 2.460855 12 H 4.900477 4.232380 2.779072 2.138099 3.466921 13 C 3.659034 2.458783 1.339958 2.498564 3.771432 14 H 4.022215 2.722902 2.135881 3.496125 4.640688 15 H 4.853643 4.645496 3.488925 2.134566 2.729071 16 H 4.575888 3.467854 2.135762 2.789330 4.232523 17 O 2.480968 1.915664 2.497443 2.945813 2.868835 18 S 3.138936 2.943923 3.038366 2.727455 2.324986 19 O 4.406834 4.024952 3.639554 3.054482 3.002137 6 7 8 9 10 6 C 0.000000 7 H 2.170889 0.000000 8 H 3.397301 2.513232 0.000000 9 H 2.155524 4.306520 4.908099 0.000000 10 H 1.090418 2.494392 4.296879 2.493371 0.000000 11 C 3.659355 5.275543 4.669420 2.668975 4.512406 12 H 4.573065 5.956761 4.966233 3.747834 5.486730 13 C 4.184473 4.507325 2.688186 4.663973 5.262555 14 H 4.831795 4.682005 2.505233 5.604334 5.889839 15 H 4.030084 5.907197 5.607890 2.484051 4.694410 16 H 4.886464 5.483230 3.767790 4.959347 5.947585 17 O 2.894860 3.154413 2.296667 3.714712 3.736336 18 S 2.837926 3.944141 3.630046 2.795263 3.529588 19 O 3.945934 5.301201 4.692635 3.123949 4.628028 11 12 13 14 15 11 C 0.000000 12 H 1.079595 0.000000 13 C 2.976295 2.745877 0.000000 14 H 4.056877 3.775304 1.080629 0.000000 15 H 1.080018 1.800958 4.056305 5.136874 0.000000 16 H 2.747124 2.142204 1.081573 1.803836 3.775138 17 O 4.088298 4.650829 3.438667 3.789135 4.779071 18 S 3.635202 4.379617 4.099148 4.733777 4.032881 19 O 3.448265 4.065644 4.445135 5.188422 3.660082 16 17 18 19 16 H 0.000000 17 O 4.265462 0.000000 18 S 4.675446 1.471544 0.000000 19 O 4.723596 2.633689 1.426301 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400870 -2.058154 0.569427 2 6 0 -0.903087 -1.388312 -0.543992 3 6 0 -1.416170 0.000268 -0.394842 4 6 0 -0.776216 0.797899 0.684728 5 6 0 0.266987 0.089713 1.458500 6 6 0 0.209270 -1.290693 1.582612 7 1 0 -0.341438 -3.140748 0.589246 8 1 0 -1.193647 -1.933926 -1.443893 9 1 0 0.817310 0.687391 2.185733 10 1 0 0.735083 -1.795964 2.393311 11 6 0 -1.118636 2.063442 0.968348 12 1 0 -1.880254 2.611743 0.434655 13 6 0 -2.396129 0.456518 -1.186677 14 1 0 -2.849321 -0.129821 -1.973177 15 1 0 -0.651931 2.642682 1.751360 16 1 0 -2.813444 1.451000 -1.105110 17 8 0 0.798629 -0.815227 -1.211453 18 16 0 1.619386 0.125406 -0.432346 19 8 0 1.885943 1.512360 -0.631447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2938965 1.1020567 0.9372295 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 349.5555245133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\3_Exo_TS_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.005364 0.000279 0.004220 Ang= -0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953979714711E-02 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 1.0003 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 0.000060716 -0.000008412 0.000211532 2 6 0.000106306 0.000087236 -0.000154578 3 6 -0.000033540 -0.000050498 0.000035783 4 6 -0.000158503 0.000091087 0.000005856 5 6 0.000186651 0.000493461 -0.000132603 6 6 0.000014488 -0.000359900 -0.000111805 7 1 0.000013133 -0.000010085 -0.000000903 8 1 0.000016623 0.000010822 0.000009104 9 1 -0.000020345 -0.000004255 0.000061527 10 1 -0.000008384 -0.000003076 -0.000001841 11 6 0.000021483 0.000001185 -0.000040044 12 1 0.000007025 0.000002262 -0.000005441 13 6 0.000012790 0.000011856 0.000009057 14 1 -0.000000959 -0.000001474 -0.000000664 15 1 -0.000006541 -0.000000609 0.000002792 16 1 0.000003143 0.000002352 -0.000001917 17 8 -0.000301699 -0.000064485 -0.000210289 18 16 0.000277649 -0.000177000 0.000142776 19 8 -0.000190033 -0.000020466 0.000181657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493461 RMS 0.000126580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000855764 RMS 0.000158089 Search for a saddle point. Step number 4 out of a maximum of 98 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 --- -0.06875 0.00062 0.00857 0.01039 0.01367 Eigenvalues --- 0.01666 0.01793 0.01921 0.01981 0.02104 Eigenvalues --- 0.02374 0.02871 0.03622 0.04219 0.04432 Eigenvalues --- 0.04574 0.06210 0.07410 0.07866 0.08542 Eigenvalues --- 0.08596 0.10205 0.10483 0.10698 0.10821 Eigenvalues --- 0.10938 0.13564 0.13940 0.14924 0.15533 Eigenvalues --- 0.17693 0.18215 0.26054 0.26299 0.26856 Eigenvalues --- 0.26899 0.27204 0.27937 0.27992 0.28067 Eigenvalues --- 0.29287 0.36993 0.37615 0.39123 0.45548 Eigenvalues --- 0.49973 0.57589 0.58666 0.68614 0.75495 Eigenvalues --- 0.76934 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D30 1 -0.74288 -0.22505 0.20703 -0.19814 -0.18650 D37 R18 D11 D4 R2 1 0.17325 0.16540 0.16468 -0.14700 -0.13104 RFO step: Lambda0=3.080545162D-06 Lambda=-1.56248660D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01191135 RMS(Int)= 0.00004291 Iteration 2 RMS(Cart)= 0.00007218 RMS(Int)= 0.00000705 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00011 0.00000 -0.00091 -0.00091 2.63159 R2 2.66432 0.00002 0.00000 0.00090 0.00091 2.66523 R3 2.04923 0.00001 0.00000 0.00016 0.00016 2.04939 R4 2.81160 0.00007 0.00000 -0.00064 -0.00064 2.81096 R5 2.06313 -0.00002 0.00000 -0.00017 -0.00017 2.06295 R6 3.62008 -0.00029 0.00000 0.01037 0.01037 3.63045 R7 2.81006 -0.00006 0.00000 -0.00022 -0.00023 2.80983 R8 2.53215 -0.00001 0.00000 0.00024 0.00024 2.53240 R9 2.79560 0.00001 0.00000 0.00005 0.00004 2.79564 R10 2.53483 -0.00001 0.00000 -0.00009 -0.00009 2.53474 R11 2.62138 0.00046 0.00000 0.00004 0.00005 2.62143 R12 2.06053 0.00003 0.00000 0.00013 0.00013 2.06067 R13 2.06059 0.00000 0.00000 -0.00003 -0.00003 2.06056 R14 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R15 2.04094 0.00000 0.00000 -0.00001 -0.00001 2.04093 R16 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R17 2.04388 0.00000 0.00000 0.00002 0.00002 2.04389 R18 2.78081 0.00011 0.00000 -0.00053 -0.00053 2.78028 R19 2.69532 -0.00009 0.00000 0.00014 0.00014 2.69546 A1 2.05855 -0.00013 0.00000 0.00023 0.00023 2.05878 A2 2.11111 0.00006 0.00000 -0.00006 -0.00006 2.11105 A3 2.10201 0.00006 0.00000 -0.00049 -0.00049 2.10152 A4 2.08629 0.00002 0.00000 0.00209 0.00207 2.08836 A5 2.11116 0.00014 0.00000 0.00014 0.00014 2.11130 A6 1.67305 -0.00032 0.00000 -0.00145 -0.00145 1.67161 A7 2.04572 -0.00014 0.00000 -0.00034 -0.00034 2.04538 A8 1.63290 0.00015 0.00000 -0.00372 -0.00371 1.62919 A9 1.66969 0.00012 0.00000 -0.00117 -0.00117 1.66851 A10 2.00974 0.00017 0.00000 0.00065 0.00061 2.01035 A11 2.10685 -0.00007 0.00000 -0.00010 -0.00008 2.10676 A12 2.16653 -0.00010 0.00000 -0.00049 -0.00048 2.16605 A13 2.01133 -0.00009 0.00000 -0.00031 -0.00034 2.01099 A14 2.15282 0.00002 0.00000 0.00054 0.00056 2.15338 A15 2.11890 0.00007 0.00000 -0.00023 -0.00022 2.11868 A16 2.08729 -0.00005 0.00000 -0.00099 -0.00101 2.08628 A17 2.02901 0.00004 0.00000 0.00033 0.00033 2.02935 A18 2.10225 0.00000 0.00000 0.00032 0.00032 2.10257 A19 2.08908 0.00008 0.00000 -0.00038 -0.00039 2.08869 A20 2.08372 -0.00005 0.00000 -0.00018 -0.00018 2.08354 A21 2.10316 -0.00003 0.00000 0.00044 0.00044 2.10360 A22 2.15883 0.00000 0.00000 -0.00001 -0.00001 2.15883 A23 2.15195 0.00000 0.00000 -0.00005 -0.00005 2.15190 A24 1.97237 0.00000 0.00000 0.00005 0.00005 1.97242 A25 2.15562 0.00000 0.00000 -0.00002 -0.00002 2.15560 A26 2.15399 0.00000 0.00000 -0.00002 -0.00002 2.15396 A27 1.97357 0.00000 0.00000 0.00005 0.00005 1.97362 A28 2.09695 -0.00086 0.00000 -0.00106 -0.00106 2.09590 A29 2.28090 0.00013 0.00000 -0.00046 -0.00046 2.28044 D1 -0.53332 0.00001 0.00000 0.00370 0.00371 -0.52961 D2 2.91673 -0.00002 0.00000 -0.00337 -0.00337 2.91337 D3 1.16769 0.00000 0.00000 -0.00110 -0.00110 1.16660 D4 2.77010 0.00003 0.00000 0.00597 0.00598 2.77608 D5 -0.06303 0.00000 0.00000 -0.00109 -0.00109 -0.06413 D6 -1.81207 0.00003 0.00000 0.00118 0.00117 -1.81089 D7 0.02311 0.00006 0.00000 0.00222 0.00222 0.02533 D8 -2.99026 0.00002 0.00000 0.00327 0.00327 -2.98698 D9 3.00375 0.00003 0.00000 0.00000 0.00000 3.00375 D10 -0.00961 -0.00001 0.00000 0.00105 0.00105 -0.00856 D11 0.51093 -0.00001 0.00000 -0.01331 -0.01331 0.49762 D12 -2.61832 -0.00005 0.00000 -0.01835 -0.01835 -2.63667 D13 -2.92775 0.00007 0.00000 -0.00644 -0.00644 -2.93418 D14 0.22619 0.00003 0.00000 -0.01148 -0.01148 0.21471 D15 -1.21325 0.00027 0.00000 -0.00977 -0.00977 -1.22302 D16 1.94068 0.00023 0.00000 -0.01481 -0.01481 1.92587 D17 -1.12855 0.00040 0.00000 0.00545 0.00546 -1.12310 D18 0.96919 0.00040 0.00000 0.00681 0.00680 0.97599 D19 3.02539 0.00029 0.00000 0.00579 0.00579 3.03118 D20 -0.00911 0.00009 0.00000 0.01627 0.01627 0.00716 D21 -3.13317 0.00003 0.00000 0.01642 0.01642 -3.11675 D22 3.11967 0.00013 0.00000 0.02151 0.02151 3.14117 D23 -0.00440 0.00006 0.00000 0.02166 0.02166 0.01726 D24 -0.02141 0.00002 0.00000 0.00416 0.00416 -0.01725 D25 3.12236 0.00002 0.00000 0.00406 0.00406 3.12642 D26 3.13368 -0.00002 0.00000 -0.00136 -0.00136 3.13232 D27 -0.00574 -0.00002 0.00000 -0.00146 -0.00146 -0.00720 D28 -0.48094 -0.00002 0.00000 -0.01103 -0.01102 -0.49196 D29 3.03716 0.00000 0.00000 -0.01014 -0.01014 3.02702 D30 2.64350 0.00004 0.00000 -0.01117 -0.01117 2.63233 D31 -0.12158 0.00007 0.00000 -0.01028 -0.01028 -0.13187 D32 -0.00798 0.00003 0.00000 0.00091 0.00091 -0.00708 D33 -3.13940 0.00003 0.00000 0.00059 0.00059 -3.13881 D34 -3.13100 -0.00004 0.00000 0.00107 0.00107 -3.12993 D35 0.02076 -0.00004 0.00000 0.00076 0.00076 0.02152 D36 0.49387 -0.00002 0.00000 0.00120 0.00119 0.49507 D37 -2.77740 0.00002 0.00000 0.00008 0.00008 -2.77731 D38 -3.04023 -0.00004 0.00000 0.00026 0.00026 -3.03997 D39 -0.02831 0.00000 0.00000 -0.00085 -0.00086 -0.02917 D40 -1.84595 0.00050 0.00000 0.01697 0.01697 -1.82898 Item Value Threshold Converged? Maximum Force 0.000856 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.035174 0.001800 NO RMS Displacement 0.011914 0.001200 NO Predicted change in Energy=-6.300274D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569790 -2.031205 0.540709 2 6 0 -0.996356 -1.317069 -0.576126 3 6 0 -1.402449 0.106291 -0.428557 4 6 0 -0.737417 0.842434 0.679007 5 6 0 0.236779 0.053589 1.464664 6 6 0 0.075123 -1.319834 1.573763 7 1 0 -0.590547 -3.115451 0.550870 8 1 0 -1.305143 -1.831975 -1.487862 9 1 0 0.815149 0.603049 2.208088 10 1 0 0.546669 -1.870034 2.388562 11 6 0 -1.001052 2.123493 0.976571 12 1 0 -1.711607 2.730001 0.435477 13 6 0 -2.312790 0.646914 -1.250044 14 1 0 -2.784138 0.105022 -2.057472 15 1 0 -0.515352 2.657628 1.779831 16 1 0 -2.649778 1.671820 -1.173704 17 8 0 0.763500 -0.867275 -1.201756 18 16 0 1.635900 -0.003157 -0.391305 19 8 0 1.997366 1.367014 -0.554148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392576 0.000000 3 C 2.490319 1.487495 0.000000 4 C 2.881844 2.511147 1.486900 0.000000 5 C 2.418804 2.750300 2.504822 1.479389 0.000000 6 C 1.410377 2.402103 2.868159 2.477138 1.387201 7 H 1.084492 2.160782 3.463825 3.962682 3.400339 8 H 2.166918 1.091668 2.210989 3.488567 3.827569 9 H 3.411378 3.836698 3.480863 2.192227 1.090457 10 H 2.164952 3.387635 3.954881 3.453830 2.156373 11 C 4.199700 3.774699 2.490905 1.341327 2.460683 12 H 4.897336 4.232457 2.779565 2.138050 3.466787 13 C 3.662945 2.458534 1.340087 2.498252 3.771203 14 H 4.027076 2.722662 2.135985 3.495877 4.640477 15 H 4.850107 4.645440 3.489016 2.134492 2.728745 16 H 4.580170 3.467616 2.135873 2.788825 4.232242 17 O 2.483662 1.921151 2.497399 2.951800 2.869707 18 S 3.137944 2.947761 3.040548 2.737376 2.324947 19 O 4.397373 4.020840 3.628214 3.045471 2.983346 6 7 8 9 10 6 C 0.000000 7 H 2.171098 0.000000 8 H 3.397200 2.512844 0.000000 9 H 2.155802 4.306924 4.907650 0.000000 10 H 1.090400 2.494281 4.296198 2.494151 0.000000 11 C 3.656677 5.272217 4.670292 2.669639 4.509702 12 H 4.570477 5.953100 4.967501 3.748409 5.484038 13 C 4.188569 4.512738 2.686411 4.663111 5.267920 14 H 4.836471 4.689001 2.502767 5.603383 5.895960 15 H 4.026329 5.902918 5.608754 2.484941 4.690220 16 H 4.891181 5.489312 3.766075 4.958277 5.954137 17 O 2.895199 3.155858 2.300389 3.713698 3.734022 18 S 2.833929 3.940956 3.632733 2.792483 3.521266 19 O 3.929653 5.292528 4.691686 3.100198 4.608963 11 12 13 14 15 11 C 0.000000 12 H 1.079594 0.000000 13 C 2.976366 2.746207 0.000000 14 H 4.056974 3.775663 1.080628 0.000000 15 H 1.080014 1.800986 4.056340 5.136933 0.000000 16 H 2.746997 2.142283 1.081582 1.803872 3.775045 17 O 4.099200 4.663376 3.429090 3.776685 4.790643 18 S 3.653388 4.399946 4.092943 4.724887 4.052344 19 O 3.450488 4.073520 4.424959 5.168693 3.664272 16 17 18 19 16 H 0.000000 17 O 4.254205 0.000000 18 S 4.667412 1.471262 0.000000 19 O 4.698160 2.633224 1.426375 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357008 -2.060777 0.584538 2 6 0 -0.878331 -1.410741 -0.531232 3 6 0 -1.415148 -0.030225 -0.394688 4 6 0 -0.795830 0.785758 0.683036 5 6 0 0.269168 0.107701 1.454146 6 6 0 0.242772 -1.272705 1.588714 7 1 0 -0.273443 -3.141698 0.611956 8 1 0 -1.159397 -1.969022 -1.426254 9 1 0 0.810897 0.723087 2.173123 10 1 0 0.785457 -1.760698 2.398855 11 6 0 -1.173434 2.040930 0.967847 12 1 0 -1.952392 2.567056 0.436867 13 6 0 -2.393716 0.406235 -1.199512 14 1 0 -2.831303 -0.192551 -1.985470 15 1 0 -0.720929 2.633290 1.749370 16 1 0 -2.825374 1.395500 -1.129893 17 8 0 0.813816 -0.806311 -1.211029 18 16 0 1.619657 0.151510 -0.437848 19 8 0 1.843824 1.546788 -0.631481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2925222 1.1024025 0.9389124 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 349.5913499285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\3_Exo_TS_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.002523 0.000084 -0.010592 Ang= 1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.954520255442E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 1.0003 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 0.000097200 0.000050234 -0.000000933 2 6 -0.000059754 -0.000023625 0.000111352 3 6 0.000019075 0.000045129 -0.000146227 4 6 0.000100849 0.000062677 -0.000119933 5 6 -0.000018392 -0.000200193 0.000373816 6 6 -0.000014766 -0.000059021 -0.000148838 7 1 -0.000023910 0.000014032 0.000030160 8 1 -0.000025357 -0.000039149 0.000003845 9 1 -0.000057089 0.000025241 0.000058683 10 1 -0.000030287 0.000000066 0.000009050 11 6 0.000022237 -0.000026584 -0.000044105 12 1 -0.000000335 -0.000006621 0.000000400 13 6 -0.000067643 -0.000025905 0.000107929 14 1 0.000008253 0.000001650 -0.000003943 15 1 0.000009478 -0.000000874 -0.000004453 16 1 0.000001370 -0.000005250 0.000004312 17 8 0.000206755 0.000006622 -0.000201597 18 16 -0.000432946 0.000074309 0.000197956 19 8 0.000265261 0.000107262 -0.000227472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432946 RMS 0.000116115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000624338 RMS 0.000124860 Search for a saddle point. Step number 5 out of a maximum of 98 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 --- -0.05497 -0.00209 0.00854 0.01030 0.01287 Eigenvalues --- 0.01665 0.01795 0.01924 0.01980 0.02104 Eigenvalues --- 0.02397 0.02861 0.04025 0.04204 0.04436 Eigenvalues --- 0.04552 0.06247 0.07427 0.07888 0.08542 Eigenvalues --- 0.08596 0.10214 0.10482 0.10698 0.10821 Eigenvalues --- 0.10938 0.13572 0.14004 0.14922 0.15561 Eigenvalues --- 0.17749 0.18458 0.26054 0.26304 0.26856 Eigenvalues --- 0.26899 0.27209 0.27937 0.27993 0.28073 Eigenvalues --- 0.29599 0.37006 0.37626 0.39139 0.45566 Eigenvalues --- 0.49989 0.57805 0.58682 0.68604 0.75494 Eigenvalues --- 0.76934 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D11 1 -0.75986 -0.20981 0.20222 -0.19991 0.17642 D30 D37 R18 D4 D12 1 -0.17355 0.16706 0.15854 -0.14960 0.14506 RFO step: Lambda0=1.086509012D-06 Lambda=-2.09483467D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15877287 RMS(Int)= 0.01146150 Iteration 2 RMS(Cart)= 0.02240850 RMS(Int)= 0.00124453 Iteration 3 RMS(Cart)= 0.00026188 RMS(Int)= 0.00123634 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00123634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63159 0.00005 0.00000 -0.00125 -0.00074 2.63085 R2 2.66523 -0.00014 0.00000 0.00475 0.00597 2.67120 R3 2.04939 -0.00001 0.00000 -0.00146 -0.00146 2.04794 R4 2.81096 -0.00003 0.00000 0.00300 0.00237 2.81333 R5 2.06295 0.00002 0.00000 -0.00046 -0.00046 2.06249 R6 3.63045 0.00016 0.00000 -0.02935 -0.02935 3.60110 R7 2.80983 0.00013 0.00000 -0.00185 -0.00305 2.80678 R8 2.53240 -0.00004 0.00000 -0.00090 -0.00090 2.53150 R9 2.79564 0.00018 0.00000 -0.00446 -0.00488 2.79076 R10 2.53474 -0.00005 0.00000 0.00137 0.00137 2.53612 R11 2.62143 -0.00012 0.00000 -0.00529 -0.00464 2.61679 R12 2.06067 0.00002 0.00000 -0.00013 -0.00013 2.06054 R13 2.06056 -0.00001 0.00000 0.00052 0.00052 2.06107 R14 2.04014 0.00000 0.00000 0.00009 0.00009 2.04023 R15 2.04093 0.00000 0.00000 0.00047 0.00047 2.04140 R16 2.04209 0.00000 0.00000 -0.00057 -0.00057 2.04152 R17 2.04389 -0.00001 0.00000 -0.00059 -0.00059 2.04330 R18 2.78028 -0.00001 0.00000 -0.00598 -0.00598 2.77430 R19 2.69546 0.00020 0.00000 -0.00481 -0.00481 2.69065 A1 2.05878 0.00019 0.00000 -0.00716 -0.00831 2.05046 A2 2.11105 -0.00007 0.00000 0.00432 0.00486 2.11591 A3 2.10152 -0.00011 0.00000 0.00155 0.00220 2.10372 A4 2.08836 -0.00006 0.00000 -0.01835 -0.02097 2.06739 A5 2.11130 -0.00011 0.00000 0.01208 0.01304 2.12434 A6 1.67161 0.00029 0.00000 -0.00575 -0.00516 1.66645 A7 2.04538 0.00015 0.00000 -0.00226 -0.00107 2.04431 A8 1.62919 -0.00014 0.00000 0.04362 0.04357 1.67276 A9 1.66851 -0.00011 0.00000 -0.00828 -0.00843 1.66008 A10 2.01035 -0.00011 0.00000 0.00113 -0.00492 2.00543 A11 2.10676 0.00008 0.00000 -0.00449 -0.00196 2.10480 A12 2.16605 0.00002 0.00000 0.00305 0.00561 2.17166 A13 2.01099 0.00012 0.00000 -0.00040 -0.00600 2.00500 A14 2.15338 -0.00008 0.00000 -0.00229 0.00026 2.15364 A15 2.11868 -0.00004 0.00000 0.00321 0.00576 2.12443 A16 2.08628 -0.00007 0.00000 0.02332 0.01995 2.10623 A17 2.02935 0.00001 0.00000 -0.00092 0.00022 2.02957 A18 2.10257 0.00006 0.00000 -0.00390 -0.00309 2.09948 A19 2.08869 -0.00002 0.00000 0.00580 0.00476 2.09346 A20 2.08354 0.00001 0.00000 -0.00419 -0.00359 2.07995 A21 2.10360 0.00001 0.00000 -0.00205 -0.00155 2.10204 A22 2.15883 0.00000 0.00000 -0.00008 -0.00009 2.15874 A23 2.15190 0.00000 0.00000 0.00000 -0.00001 2.15189 A24 1.97242 0.00001 0.00000 0.00007 0.00006 1.97249 A25 2.15560 0.00000 0.00000 0.00084 0.00084 2.15643 A26 2.15396 0.00000 0.00000 0.00008 0.00008 2.15405 A27 1.97362 0.00000 0.00000 -0.00092 -0.00092 1.97270 A28 2.09590 0.00024 0.00000 0.03618 0.03618 2.13207 A29 2.28044 -0.00012 0.00000 0.02029 0.02029 2.30074 D1 -0.52961 0.00004 0.00000 -0.02774 -0.02672 -0.55633 D2 2.91337 0.00007 0.00000 0.00558 0.00633 2.91970 D3 1.16660 0.00004 0.00000 0.01647 0.01696 1.18356 D4 2.77608 -0.00003 0.00000 -0.01897 -0.01851 2.75757 D5 -0.06413 -0.00001 0.00000 0.01434 0.01454 -0.04959 D6 -1.81089 -0.00004 0.00000 0.02524 0.02517 -1.78573 D7 0.02533 -0.00006 0.00000 -0.02937 -0.02938 -0.00405 D8 -2.98698 -0.00009 0.00000 -0.02533 -0.02595 -3.01293 D9 3.00375 0.00001 0.00000 -0.03781 -0.03726 2.96650 D10 -0.00856 -0.00001 0.00000 -0.03377 -0.03382 -0.04238 D11 0.49762 -0.00001 0.00000 0.15777 0.15748 0.65510 D12 -2.63667 0.00006 0.00000 0.20287 0.20256 -2.43412 D13 -2.93418 -0.00008 0.00000 0.12827 0.12856 -2.80562 D14 0.21471 -0.00001 0.00000 0.17338 0.17364 0.38834 D15 -1.22302 -0.00026 0.00000 0.14159 0.14194 -1.08108 D16 1.92587 -0.00019 0.00000 0.18670 0.18702 2.11288 D17 -1.12310 -0.00029 0.00000 0.06663 0.06780 -1.05529 D18 0.97599 -0.00033 0.00000 0.05391 0.05268 1.02867 D19 3.03118 -0.00021 0.00000 0.05682 0.05688 3.08806 D20 0.00716 -0.00014 0.00000 -0.21426 -0.21371 -0.20655 D21 -3.11675 -0.00004 0.00000 -0.24809 -0.24778 2.91866 D22 3.14117 -0.00020 0.00000 -0.26113 -0.26079 2.88039 D23 0.01726 -0.00011 0.00000 -0.29497 -0.29486 -0.27760 D24 -0.01725 -0.00004 0.00000 -0.04005 -0.04021 -0.05746 D25 3.12642 -0.00004 0.00000 -0.04372 -0.04387 3.08255 D26 3.13232 0.00003 0.00000 0.00926 0.00942 -3.14145 D27 -0.00720 0.00003 0.00000 0.00559 0.00575 -0.00145 D28 -0.49196 0.00015 0.00000 0.16395 0.16385 -0.32812 D29 3.02702 0.00010 0.00000 0.11364 0.11309 3.14012 D30 2.63233 0.00005 0.00000 0.19699 0.19723 2.82956 D31 -0.13187 0.00001 0.00000 0.14668 0.14648 0.01461 D32 -0.00708 -0.00005 0.00000 0.00371 0.00391 -0.00317 D33 -3.13881 -0.00004 0.00000 0.00686 0.00706 -3.13175 D34 -3.12993 0.00005 0.00000 -0.03211 -0.03231 3.12095 D35 0.02152 0.00006 0.00000 -0.02895 -0.02915 -0.00763 D36 0.49507 -0.00007 0.00000 -0.03452 -0.03567 0.45940 D37 -2.77731 -0.00004 0.00000 -0.03876 -0.03929 -2.81661 D38 -3.03997 -0.00004 0.00000 0.01892 0.01811 -3.02186 D39 -0.02917 -0.00001 0.00000 0.01468 0.01449 -0.01468 D40 -1.82898 -0.00062 0.00000 0.02944 0.02944 -1.79954 Item Value Threshold Converged? Maximum Force 0.000624 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.525651 0.001800 NO RMS Displacement 0.172965 0.001200 NO Predicted change in Energy=-6.082987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544777 -2.033896 0.457453 2 6 0 -0.938622 -1.285658 -0.648533 3 6 0 -1.435720 0.100032 -0.426880 4 6 0 -0.729132 0.854877 0.639428 5 6 0 0.159247 0.040298 1.492772 6 6 0 0.015786 -1.335755 1.551278 7 1 0 -0.514806 -3.116609 0.421626 8 1 0 -1.186353 -1.756841 -1.601328 9 1 0 0.690768 0.571933 2.282583 10 1 0 0.444280 -1.901245 2.379639 11 6 0 -0.859502 2.178646 0.817614 12 1 0 -1.484895 2.807082 0.201514 13 6 0 -2.485286 0.566369 -1.116444 14 1 0 -2.988985 0.004675 -1.889681 15 1 0 -0.337991 2.727475 1.588183 16 1 0 -2.916795 1.544570 -0.954989 17 8 0 0.824947 -0.779103 -1.162932 18 16 0 1.704847 -0.004954 -0.278749 19 8 0 2.077060 1.369359 -0.275985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392184 0.000000 3 C 2.475777 1.488749 0.000000 4 C 2.900364 2.506914 1.485285 0.000000 5 C 2.422770 2.747482 2.496508 1.476805 0.000000 6 C 1.413536 2.398451 2.842792 2.487015 1.384747 7 H 1.083721 2.162693 3.451786 3.983225 3.401141 8 H 2.174157 1.091423 2.211219 3.471471 3.822800 9 H 3.412919 3.833666 3.476469 2.190007 1.090391 10 H 2.165786 3.385437 3.926329 3.464309 2.153454 11 C 4.239608 3.762612 2.490267 1.342054 2.462970 12 H 4.938056 4.215627 2.779464 2.138703 3.467801 13 C 3.606120 2.457868 1.339610 2.500080 3.752108 14 H 3.954612 2.722021 2.135769 3.496594 4.620998 15 H 4.898159 4.633453 3.488402 2.135357 2.734460 16 H 4.519610 3.466594 2.135221 2.793512 4.209085 17 O 2.465015 1.905618 2.534811 2.886790 2.857856 18 S 3.117596 2.960551 3.145811 2.739820 2.351428 19 O 4.358223 4.035126 3.738126 2.996229 2.927954 6 7 8 9 10 6 C 0.000000 7 H 2.174646 0.000000 8 H 3.400202 2.528298 0.000000 9 H 2.151670 4.303710 4.902198 0.000000 10 H 1.090673 2.496151 4.304406 2.487325 0.000000 11 C 3.695322 5.321217 4.631001 2.670393 4.559087 12 H 4.608362 6.006633 4.916174 3.749700 5.534825 13 C 4.121914 4.451155 2.705484 4.651960 5.185949 14 H 4.760840 4.605010 2.536842 5.591972 5.800597 15 H 4.078769 5.962000 5.567925 2.487348 4.760609 16 H 4.814319 5.421366 3.783054 4.943926 5.855783 17 O 2.886441 3.125652 2.278923 3.703361 3.735495 18 S 2.823642 3.885843 3.630063 2.814530 3.500282 19 O 3.860749 5.227652 4.709515 3.017278 4.518314 11 12 13 14 15 11 C 0.000000 12 H 1.079642 0.000000 13 C 2.997197 2.785425 0.000000 14 H 4.073118 3.806425 1.080328 0.000000 15 H 1.080261 1.801270 4.073851 5.151402 0.000000 16 H 2.788660 2.231989 1.081270 1.802814 3.810146 17 O 3.938047 4.478594 3.573528 3.960878 4.606208 18 S 3.542035 4.279329 4.311074 4.962585 3.889061 19 O 3.236402 3.870733 4.708096 5.489188 3.339472 16 17 18 19 16 H 0.000000 17 O 4.409459 0.000000 18 S 4.921168 1.468097 0.000000 19 O 5.042849 2.640142 1.423829 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564226 -1.991619 0.587408 2 6 0 -1.045261 -1.292463 -0.516206 3 6 0 -1.485448 0.116971 -0.326196 4 6 0 -0.661265 0.906891 0.623974 5 6 0 0.285830 0.113619 1.433099 6 6 0 0.115969 -1.252579 1.582013 7 1 0 -0.563655 -3.075112 0.609610 8 1 0 -1.395135 -1.806524 -1.413164 9 1 0 0.903758 0.671048 2.137648 10 1 0 0.608982 -1.785181 2.396163 11 6 0 -0.742226 2.241526 0.739316 12 1 0 -1.409130 2.854038 0.151358 13 6 0 -2.585382 0.576094 -0.937676 14 1 0 -3.174739 -0.011260 -1.626720 15 1 0 -0.135710 2.815379 1.424732 16 1 0 -2.975832 1.573668 -0.790911 17 8 0 0.671850 -0.865660 -1.223844 18 16 0 1.651327 -0.071255 -0.472277 19 8 0 2.054687 1.289830 -0.581991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3532516 1.0921375 0.9050736 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 349.7829041631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\3_Exo_TS_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997836 0.014704 -0.018975 0.061217 Ang= 7.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105239146342E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 1.0003 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 0.000796664 0.000747501 0.001248010 2 6 -0.001553523 -0.000198565 0.000362249 3 6 -0.000618830 0.000232915 -0.000835794 4 6 0.000603294 0.000819515 -0.000217572 5 6 0.001449410 -0.001018336 0.001756476 6 6 -0.001039315 -0.001961456 -0.000326017 7 1 -0.000281962 0.000088132 0.000252590 8 1 0.000178324 -0.000451249 0.000236990 9 1 -0.000321095 0.000344122 0.000319566 10 1 -0.000085184 -0.000023662 0.000001264 11 6 -0.001199083 -0.000780340 0.000267317 12 1 -0.000037664 -0.000148463 0.000024843 13 6 0.000933881 0.000498934 -0.000105297 14 1 0.000013397 -0.000027493 0.000011152 15 1 0.000181844 -0.000028746 -0.000043924 16 1 0.000156081 -0.000003655 0.000019076 17 8 0.001869958 -0.000643648 -0.003257741 18 16 -0.003716133 0.000840891 0.002179337 19 8 0.002669938 0.001713604 -0.001892526 ------------------------------------------------------------------- Cartesian Forces: Max 0.003716133 RMS 0.001111009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005692084 RMS 0.001283580 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05492 0.00185 0.00866 0.01030 0.01287 Eigenvalues --- 0.01665 0.01795 0.01924 0.01983 0.02104 Eigenvalues --- 0.02398 0.02861 0.04095 0.04323 0.04462 Eigenvalues --- 0.04552 0.06254 0.07430 0.07881 0.08542 Eigenvalues --- 0.08596 0.10221 0.10512 0.10699 0.10823 Eigenvalues --- 0.10970 0.13537 0.14057 0.14903 0.15569 Eigenvalues --- 0.17796 0.18530 0.26051 0.26303 0.26856 Eigenvalues --- 0.26899 0.27206 0.27937 0.27995 0.28076 Eigenvalues --- 0.29607 0.37003 0.37650 0.39100 0.45579 Eigenvalues --- 0.49991 0.57891 0.58688 0.68634 0.75491 Eigenvalues --- 0.76934 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D30 1 0.75774 0.21797 -0.20622 0.19606 0.18348 D37 D11 R18 D4 D12 1 -0.17161 -0.16803 -0.15880 0.14673 -0.13386 RFO step: Lambda0=5.523149185D-05 Lambda=-1.67077236D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08858581 RMS(Int)= 0.00198952 Iteration 2 RMS(Cart)= 0.00280877 RMS(Int)= 0.00028225 Iteration 3 RMS(Cart)= 0.00000469 RMS(Int)= 0.00028224 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63085 0.00146 0.00000 0.00301 0.00313 2.63398 R2 2.67120 -0.00149 0.00000 -0.00771 -0.00745 2.66374 R3 2.04794 -0.00010 0.00000 0.00088 0.00088 2.04882 R4 2.81333 -0.00012 0.00000 -0.00029 -0.00042 2.81291 R5 2.06249 -0.00005 0.00000 0.00007 0.00007 2.06256 R6 3.60110 0.00207 0.00000 0.00038 0.00038 3.60148 R7 2.80678 0.00118 0.00000 0.00380 0.00354 2.81032 R8 2.53150 -0.00066 0.00000 -0.00030 -0.00030 2.53120 R9 2.79076 0.00195 0.00000 0.00441 0.00432 2.79507 R10 2.53612 -0.00081 0.00000 -0.00118 -0.00118 2.53493 R11 2.61679 0.00010 0.00000 0.00440 0.00453 2.62132 R12 2.06054 0.00024 0.00000 -0.00021 -0.00021 2.06033 R13 2.06107 -0.00002 0.00000 -0.00033 -0.00033 2.06075 R14 2.04023 -0.00008 0.00000 -0.00010 -0.00010 2.04013 R15 2.04140 0.00004 0.00000 -0.00015 -0.00015 2.04125 R16 2.04152 0.00000 0.00000 0.00045 0.00045 2.04197 R17 2.04330 -0.00006 0.00000 0.00035 0.00035 2.04366 R18 2.77430 0.00089 0.00000 0.00641 0.00641 2.78071 R19 2.69065 0.00235 0.00000 0.00339 0.00339 2.69404 A1 2.05046 0.00201 0.00000 0.00689 0.00664 2.05710 A2 2.11591 -0.00081 0.00000 -0.00423 -0.00412 2.11179 A3 2.10372 -0.00112 0.00000 -0.00137 -0.00124 2.10248 A4 2.06739 -0.00097 0.00000 0.00708 0.00654 2.07393 A5 2.12434 -0.00104 0.00000 -0.00945 -0.00921 2.11513 A6 1.66645 0.00348 0.00000 0.01675 0.01690 1.68335 A7 2.04431 0.00187 0.00000 0.00465 0.00491 2.04922 A8 1.67276 -0.00137 0.00000 -0.02181 -0.02186 1.65090 A9 1.66008 -0.00173 0.00000 -0.00281 -0.00278 1.65730 A10 2.00543 -0.00071 0.00000 0.00411 0.00280 2.00822 A11 2.10480 0.00106 0.00000 0.00201 0.00260 2.10740 A12 2.17166 -0.00037 0.00000 -0.00532 -0.00472 2.16694 A13 2.00500 0.00101 0.00000 0.00667 0.00538 2.01038 A14 2.15364 -0.00110 0.00000 -0.00366 -0.00311 2.15053 A15 2.12443 0.00010 0.00000 -0.00271 -0.00216 2.12227 A16 2.10623 -0.00091 0.00000 -0.01128 -0.01213 2.09410 A17 2.02957 0.00017 0.00000 -0.00122 -0.00109 2.02848 A18 2.09948 0.00062 0.00000 0.00137 0.00140 2.10088 A19 2.09346 -0.00048 0.00000 -0.00209 -0.00233 2.09113 A20 2.07995 0.00023 0.00000 0.00296 0.00310 2.08305 A21 2.10204 0.00026 0.00000 -0.00036 -0.00025 2.10179 A22 2.15874 -0.00010 0.00000 -0.00009 -0.00010 2.15865 A23 2.15189 -0.00004 0.00000 -0.00006 -0.00006 2.15183 A24 1.97249 0.00014 0.00000 0.00017 0.00017 1.97265 A25 2.15643 0.00004 0.00000 -0.00056 -0.00056 2.15587 A26 2.15405 -0.00014 0.00000 -0.00028 -0.00028 2.15376 A27 1.97270 0.00010 0.00000 0.00085 0.00085 1.97355 A28 2.13207 0.00237 0.00000 -0.03281 -0.03281 2.09926 A29 2.30074 -0.00073 0.00000 -0.01141 -0.01141 2.28933 D1 -0.55633 0.00004 0.00000 0.00556 0.00576 -0.55057 D2 2.91970 0.00020 0.00000 -0.00325 -0.00306 2.91664 D3 1.18356 0.00024 0.00000 -0.00876 -0.00859 1.17496 D4 2.75757 -0.00036 0.00000 -0.00280 -0.00275 2.75482 D5 -0.04959 -0.00020 0.00000 -0.01160 -0.01157 -0.06115 D6 -1.78573 -0.00016 0.00000 -0.01712 -0.01710 -1.80283 D7 -0.00405 -0.00038 0.00000 0.01509 0.01503 0.01098 D8 -3.01293 -0.00044 0.00000 0.01074 0.01054 -3.00239 D9 2.96650 0.00005 0.00000 0.02308 0.02319 2.98969 D10 -0.04238 -0.00001 0.00000 0.01873 0.01870 -0.02368 D11 0.65510 -0.00042 0.00000 -0.06928 -0.06926 0.58584 D12 -2.43412 0.00006 0.00000 -0.08535 -0.08538 -2.51950 D13 -2.80562 -0.00110 0.00000 -0.06363 -0.06351 -2.86913 D14 0.38834 -0.00062 0.00000 -0.07970 -0.07963 0.30871 D15 -1.08108 -0.00347 0.00000 -0.07763 -0.07753 -1.15862 D16 2.11288 -0.00299 0.00000 -0.09370 -0.09366 2.01923 D17 -1.05529 -0.00284 0.00000 -0.04319 -0.04285 -1.09814 D18 1.02867 -0.00346 0.00000 -0.03676 -0.03716 0.99151 D19 3.08806 -0.00206 0.00000 -0.03589 -0.03584 3.05222 D20 -0.20655 -0.00042 0.00000 0.10053 0.10066 -0.10589 D21 2.91866 0.00042 0.00000 0.12096 0.12105 3.03970 D22 2.88039 -0.00088 0.00000 0.11756 0.11766 2.99805 D23 -0.27760 -0.00003 0.00000 0.13800 0.13805 -0.13954 D24 -0.05746 -0.00026 0.00000 0.01560 0.01556 -0.04190 D25 3.08255 -0.00019 0.00000 0.01868 0.01863 3.10118 D26 -3.14145 0.00027 0.00000 -0.00240 -0.00235 3.13938 D27 -0.00145 0.00034 0.00000 0.00068 0.00072 -0.00072 D28 -0.32812 0.00022 0.00000 -0.08246 -0.08241 -0.41053 D29 3.14012 0.00048 0.00000 -0.04607 -0.04621 3.09391 D30 2.82956 -0.00060 0.00000 -0.10251 -0.10243 2.72713 D31 0.01461 -0.00034 0.00000 -0.06612 -0.06622 -0.05161 D32 -0.00317 -0.00040 0.00000 -0.00361 -0.00354 -0.00670 D33 -3.13175 -0.00032 0.00000 -0.00494 -0.00487 -3.13661 D34 3.12095 0.00051 0.00000 0.01827 0.01819 3.13914 D35 -0.00763 0.00059 0.00000 0.01694 0.01686 0.00923 D36 0.45940 -0.00004 0.00000 0.02211 0.02180 0.48120 D37 -2.81661 0.00002 0.00000 0.02677 0.02659 -2.79001 D38 -3.02186 -0.00041 0.00000 -0.01633 -0.01653 -3.03838 D39 -0.01468 -0.00035 0.00000 -0.01168 -0.01173 -0.02641 D40 -1.79954 -0.00569 0.00000 -0.08982 -0.08982 -1.88936 Item Value Threshold Converged? Maximum Force 0.005692 0.000450 NO RMS Force 0.001284 0.000300 NO Maximum Displacement 0.355882 0.001800 NO RMS Displacement 0.088597 0.001200 NO Predicted change in Energy=-9.226380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557584 -2.034343 0.501106 2 6 0 -0.956135 -1.302688 -0.616316 3 6 0 -1.412248 0.101837 -0.429272 4 6 0 -0.729023 0.846026 0.662067 5 6 0 0.198016 0.041940 1.487750 6 6 0 0.038494 -1.333598 1.569094 7 1 0 -0.561424 -3.118458 0.489097 8 1 0 -1.227949 -1.799222 -1.549511 9 1 0 0.742938 0.580522 2.263441 10 1 0 0.477331 -1.892450 2.396316 11 6 0 -0.929608 2.151018 0.899112 12 1 0 -1.595906 2.769749 0.317106 13 6 0 -2.399385 0.607037 -1.180583 14 1 0 -2.887515 0.057515 -1.972651 15 1 0 -0.430675 2.693759 1.688602 16 1 0 -2.788781 1.608364 -1.057035 17 8 0 0.795317 -0.818958 -1.191272 18 16 0 1.652341 0.017453 -0.336172 19 8 0 2.065866 1.375753 -0.464310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393842 0.000000 3 C 2.481798 1.488528 0.000000 4 C 2.889953 2.510541 1.487157 0.000000 5 C 2.419783 2.750851 2.504298 1.479089 0.000000 6 C 1.409593 2.401304 2.856325 2.482446 1.387144 7 H 1.084188 2.162118 3.455084 3.971793 3.400319 8 H 2.170185 1.091459 2.214256 3.483870 3.827298 9 H 3.410968 3.837490 3.482050 2.191246 1.090279 10 H 2.164025 3.388008 3.941020 3.458636 2.155314 11 C 4.220671 3.771645 2.489315 1.341428 2.462974 12 H 4.918462 4.226739 2.776430 2.138035 3.468357 13 C 3.632795 2.459353 1.339453 2.498517 3.766407 14 H 3.990480 2.723973 2.135509 3.496081 4.636283 15 H 4.876597 4.643311 3.488113 2.134689 2.732715 16 H 4.547016 3.468003 2.135076 2.789100 4.224993 17 O 2.484279 1.905820 2.510349 2.920728 2.876642 18 S 3.129644 2.936903 3.067164 2.711809 2.332885 19 O 4.409452 4.040994 3.704236 3.059532 3.013047 6 7 8 9 10 6 C 0.000000 7 H 2.170719 0.000000 8 H 3.397997 2.518047 0.000000 9 H 2.154580 4.304894 4.907768 0.000000 10 H 1.090500 2.493911 4.299561 2.490742 0.000000 11 C 3.678131 5.298212 4.657162 2.669319 4.535497 12 H 4.590881 5.980862 4.949257 3.748483 5.509766 13 C 4.155724 4.477191 2.701565 4.662210 5.226580 14 H 4.800071 4.643028 2.526001 5.603410 5.849139 15 H 4.056353 5.936141 5.595346 2.484668 4.728493 16 H 4.852337 5.449264 3.780260 4.955306 5.903289 17 O 2.908136 3.154692 2.276589 3.727778 3.758229 18 S 2.838993 3.926291 3.615048 2.811058 3.534808 19 O 3.947854 5.292406 4.701845 3.134191 4.624692 11 12 13 14 15 11 C 0.000000 12 H 1.079588 0.000000 13 C 2.978129 2.750632 0.000000 14 H 4.057485 3.777229 1.080564 0.000000 15 H 1.080183 1.801260 4.057394 5.137180 0.000000 16 H 2.752728 2.158711 1.081457 1.803672 3.778527 17 O 4.020675 4.568585 3.498528 3.865490 4.704881 18 S 3.569942 4.307321 4.180566 4.825968 3.949845 19 O 3.381245 3.995298 4.587204 5.343111 3.550336 16 17 18 19 16 H 0.000000 17 O 4.330782 0.000000 18 S 4.772233 1.471486 0.000000 19 O 4.896226 2.638091 1.425623 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.538753 -2.022295 0.563628 2 6 0 -0.996395 -1.316159 -0.547557 3 6 0 -1.440541 0.093327 -0.369241 4 6 0 -0.698776 0.861413 0.665876 5 6 0 0.270777 0.074911 1.459027 6 6 0 0.114694 -1.298002 1.581154 7 1 0 -0.544168 -3.106382 0.577320 8 1 0 -1.318601 -1.833831 -1.452809 9 1 0 0.857229 0.630349 2.191332 10 1 0 0.597051 -1.838263 2.396409 11 6 0 -0.885154 2.172021 0.882664 12 1 0 -1.581356 2.778369 0.323061 13 6 0 -2.466349 0.582894 -1.077884 14 1 0 -2.996985 0.016015 -1.829344 15 1 0 -0.343876 2.732037 1.631126 16 1 0 -2.847649 1.587665 -0.957078 17 8 0 0.721892 -0.849753 -1.227339 18 16 0 1.624533 0.004627 -0.439593 19 8 0 2.031709 1.358671 -0.621727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3158627 1.0956331 0.9230440 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 349.4465398500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\3_Exo_TS_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999761 -0.012685 0.012123 -0.013042 Ang= -2.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.966267815249E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 1.0003 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 0.000544452 -0.000125480 -0.000039883 2 6 0.000044860 0.000285476 -0.000226714 3 6 -0.000139952 -0.000083559 0.000329314 4 6 0.000043159 -0.000239374 -0.000058493 5 6 0.000145805 0.000552707 -0.000674647 6 6 -0.000067525 -0.000255689 0.000080318 7 1 -0.000084442 -0.000026641 0.000028088 8 1 -0.000323934 -0.000048253 0.000046935 9 1 0.000118468 0.000006608 -0.000080596 10 1 0.000001711 -0.000001617 0.000018630 11 6 -0.000203465 0.000032537 0.000321208 12 1 0.000001826 0.000030779 0.000011450 13 6 0.000297307 0.000138976 -0.000468465 14 1 -0.000012254 -0.000001734 0.000006241 15 1 -0.000028219 0.000011610 -0.000007454 16 1 -0.000010799 0.000011716 -0.000029683 17 8 -0.000754715 -0.000256642 0.000361045 18 16 0.000893161 0.000101006 0.000162956 19 8 -0.000465444 -0.000132426 0.000219750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893161 RMS 0.000264990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000910422 RMS 0.000254181 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04962 0.00078 0.00894 0.01028 0.01271 Eigenvalues --- 0.01661 0.01792 0.01924 0.01983 0.02092 Eigenvalues --- 0.02391 0.02855 0.04103 0.04402 0.04546 Eigenvalues --- 0.04722 0.06304 0.07414 0.07898 0.08542 Eigenvalues --- 0.08596 0.10216 0.10495 0.10699 0.10822 Eigenvalues --- 0.10950 0.13592 0.14113 0.14923 0.15588 Eigenvalues --- 0.17873 0.18599 0.26057 0.26301 0.26856 Eigenvalues --- 0.26899 0.27211 0.27938 0.27994 0.28075 Eigenvalues --- 0.29554 0.37014 0.37662 0.39138 0.45607 Eigenvalues --- 0.49994 0.57926 0.58708 0.68648 0.75496 Eigenvalues --- 0.76935 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D30 D1 1 -0.75815 -0.22710 0.20669 -0.19371 -0.19370 D37 R18 D11 D4 R2 1 0.17196 0.15831 0.15687 -0.14563 -0.12708 RFO step: Lambda0=1.441422783D-05 Lambda=-5.12726261D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12662514 RMS(Int)= 0.00476849 Iteration 2 RMS(Cart)= 0.00813087 RMS(Int)= 0.00079518 Iteration 3 RMS(Cart)= 0.00003474 RMS(Int)= 0.00079489 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63398 0.00003 0.00000 -0.00671 -0.00650 2.62748 R2 2.66374 -0.00003 0.00000 0.00424 0.00502 2.66876 R3 2.04882 0.00003 0.00000 0.00095 0.00095 2.04977 R4 2.81291 -0.00002 0.00000 -0.00397 -0.00452 2.80839 R5 2.06256 0.00006 0.00000 0.00108 0.00108 2.06363 R6 3.60148 -0.00060 0.00000 0.07027 0.07027 3.67175 R7 2.81032 -0.00019 0.00000 -0.00077 -0.00155 2.80877 R8 2.53120 0.00013 0.00000 0.00226 0.00226 2.53345 R9 2.79507 -0.00028 0.00000 0.00045 0.00033 2.79540 R10 2.53493 0.00016 0.00000 0.00025 0.00025 2.53518 R11 2.62132 0.00041 0.00000 -0.00162 -0.00108 2.62024 R12 2.06033 0.00001 0.00000 0.00088 0.00088 2.06121 R13 2.06075 0.00002 0.00000 -0.00031 -0.00031 2.06044 R14 2.04013 0.00001 0.00000 0.00010 0.00010 2.04023 R15 2.04125 -0.00001 0.00000 -0.00058 -0.00058 2.04067 R16 2.04197 0.00000 0.00000 0.00014 0.00014 2.04211 R17 2.04366 0.00001 0.00000 0.00026 0.00026 2.04391 R18 2.78071 0.00045 0.00000 -0.00238 -0.00238 2.77833 R19 2.69404 -0.00028 0.00000 0.00222 0.00222 2.69626 A1 2.05710 -0.00033 0.00000 0.00395 0.00309 2.06019 A2 2.11179 0.00016 0.00000 -0.00031 0.00007 2.11186 A3 2.10248 0.00017 0.00000 -0.00215 -0.00168 2.10079 A4 2.07393 0.00036 0.00000 0.02894 0.02656 2.10050 A5 2.11513 0.00004 0.00000 -0.00692 -0.00630 2.10883 A6 1.68335 -0.00076 0.00000 -0.03251 -0.03177 1.65158 A7 2.04922 -0.00035 0.00000 -0.00883 -0.00807 2.04115 A8 1.65090 0.00003 0.00000 -0.03750 -0.03709 1.61381 A9 1.65730 0.00056 0.00000 0.02818 0.02789 1.68519 A10 2.00822 -0.00001 0.00000 0.00614 0.00209 2.01031 A11 2.10740 -0.00015 0.00000 -0.00316 -0.00160 2.10580 A12 2.16694 0.00016 0.00000 -0.00146 0.00010 2.16704 A13 2.01038 -0.00009 0.00000 0.00506 0.00169 2.01207 A14 2.15053 0.00017 0.00000 0.00345 0.00505 2.15558 A15 2.12227 -0.00008 0.00000 -0.00859 -0.00699 2.11528 A16 2.09410 0.00014 0.00000 -0.00799 -0.00971 2.08439 A17 2.02848 -0.00005 0.00000 0.00005 0.00086 2.02934 A18 2.10088 -0.00010 0.00000 0.00103 0.00170 2.10258 A19 2.09113 -0.00001 0.00000 -0.00250 -0.00306 2.08806 A20 2.08305 0.00001 0.00000 -0.00001 0.00030 2.08335 A21 2.10179 0.00000 0.00000 0.00280 0.00309 2.10488 A22 2.15865 0.00003 0.00000 0.00042 0.00042 2.15906 A23 2.15183 0.00001 0.00000 0.00056 0.00056 2.15239 A24 1.97265 -0.00004 0.00000 -0.00096 -0.00096 1.97169 A25 2.15587 -0.00001 0.00000 -0.00057 -0.00057 2.15530 A26 2.15376 0.00003 0.00000 0.00076 0.00076 2.15452 A27 1.97355 -0.00002 0.00000 -0.00019 -0.00019 1.97337 A28 2.09926 -0.00059 0.00000 0.00146 0.00146 2.10072 A29 2.28933 -0.00012 0.00000 -0.01854 -0.01854 2.27079 D1 -0.55057 0.00008 0.00000 0.04845 0.04935 -0.50123 D2 2.91664 -0.00006 0.00000 0.00350 0.00396 2.92060 D3 1.17496 -0.00025 0.00000 -0.00790 -0.00784 1.16712 D4 2.75482 0.00011 0.00000 0.03842 0.03903 2.79385 D5 -0.06115 -0.00003 0.00000 -0.00652 -0.00636 -0.06751 D6 -1.80283 -0.00022 0.00000 -0.01792 -0.01816 -1.82099 D7 0.01098 0.00002 0.00000 0.01490 0.01505 0.02603 D8 -3.00239 0.00003 0.00000 0.01212 0.01191 -2.99048 D9 2.98969 -0.00001 0.00000 0.02505 0.02547 3.01516 D10 -0.02368 0.00000 0.00000 0.02227 0.02233 -0.00135 D11 0.58584 -0.00018 0.00000 -0.14615 -0.14642 0.43943 D12 -2.51950 -0.00034 0.00000 -0.19087 -0.19124 -2.71073 D13 -2.86913 0.00001 0.00000 -0.10289 -0.10273 -2.97186 D14 0.30871 -0.00015 0.00000 -0.14761 -0.14755 0.16116 D15 -1.15862 0.00060 0.00000 -0.09227 -0.09183 -1.25045 D16 2.01923 0.00045 0.00000 -0.13699 -0.13665 1.88258 D17 -1.09814 0.00025 0.00000 -0.04297 -0.04276 -1.14090 D18 0.99151 0.00050 0.00000 -0.02519 -0.02540 0.96611 D19 3.05222 0.00023 0.00000 -0.03556 -0.03557 3.01665 D20 -0.10589 0.00038 0.00000 0.16991 0.16976 0.06387 D21 3.03970 0.00027 0.00000 0.19028 0.19022 -3.05326 D22 2.99805 0.00054 0.00000 0.21633 0.21632 -3.06881 D23 -0.13954 0.00042 0.00000 0.23669 0.23679 0.09724 D24 -0.04190 0.00009 0.00000 0.03704 0.03702 -0.00489 D25 3.10118 0.00010 0.00000 0.03854 0.03852 3.13970 D26 3.13938 -0.00007 0.00000 -0.01207 -0.01204 3.12733 D27 -0.00072 -0.00007 0.00000 -0.01057 -0.01054 -0.01127 D28 -0.41053 -0.00025 0.00000 -0.11093 -0.11091 -0.52144 D29 3.09391 -0.00019 0.00000 -0.09107 -0.09119 3.00272 D30 2.72713 -0.00013 0.00000 -0.13091 -0.13083 2.59630 D31 -0.05161 -0.00008 0.00000 -0.11104 -0.11111 -0.16272 D32 -0.00670 0.00006 0.00000 -0.00149 -0.00149 -0.00819 D33 -3.13661 0.00005 0.00000 -0.00371 -0.00371 -3.14033 D34 3.13914 -0.00006 0.00000 0.02012 0.02012 -3.12393 D35 0.00923 -0.00007 0.00000 0.01789 0.01790 0.02713 D36 0.48120 0.00006 0.00000 0.01249 0.01196 0.49316 D37 -2.79001 0.00005 0.00000 0.01508 0.01493 -2.77508 D38 -3.03838 0.00002 0.00000 -0.00852 -0.00892 -3.04730 D39 -0.02641 0.00000 0.00000 -0.00592 -0.00595 -0.03236 D40 -1.88936 0.00091 0.00000 0.11114 0.11114 -1.77822 Item Value Threshold Converged? Maximum Force 0.000910 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.406472 0.001800 NO RMS Displacement 0.130357 0.001200 NO Predicted change in Energy=-3.434503D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572244 -2.030770 0.555095 2 6 0 -1.025898 -1.323814 -0.552891 3 6 0 -1.401276 0.108657 -0.427511 4 6 0 -0.743033 0.839752 0.686676 5 6 0 0.251528 0.058850 1.454309 6 6 0 0.096109 -1.313955 1.571916 7 1 0 -0.598869 -3.114947 0.575306 8 1 0 -1.360619 -1.846332 -1.451480 9 1 0 0.840420 0.613495 2.185948 10 1 0 0.584528 -1.860715 2.378969 11 6 0 -1.032367 2.108432 1.013059 12 1 0 -1.761620 2.709852 0.491415 13 6 0 -2.267829 0.665801 -1.285420 14 1 0 -2.730537 0.126890 -2.099828 15 1 0 -0.551429 2.637187 1.822533 16 1 0 -2.573686 1.702023 -1.235060 17 8 0 0.753536 -0.887568 -1.199868 18 16 0 1.635274 -0.010805 -0.415395 19 8 0 1.952079 1.369222 -0.591204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390403 0.000000 3 C 2.495988 1.486137 0.000000 4 C 2.878607 2.509493 1.486336 0.000000 5 C 2.419442 2.751805 2.505092 1.479263 0.000000 6 C 1.412248 2.402874 2.874665 2.475130 1.386572 7 H 1.084692 2.159477 3.470032 3.958893 3.401296 8 H 2.163770 1.092028 2.207294 3.488291 3.830451 9 H 3.412835 3.838952 3.479975 2.192335 1.090743 10 H 2.166462 3.387852 3.962092 3.452362 2.156529 11 C 4.189802 3.772606 2.492074 1.341562 2.458429 12 H 4.887962 4.231114 2.782173 2.138439 3.465219 13 C 3.678859 2.457145 1.340647 2.498885 3.771163 14 H 4.045039 2.720910 2.136331 3.496133 4.639960 15 H 4.837009 4.642983 3.489757 2.134867 2.725463 16 H 4.598279 3.466510 2.136702 2.790675 4.232559 17 O 2.478810 1.943007 2.496440 2.963512 2.862233 18 S 3.145671 2.970645 3.038923 2.755785 2.327101 19 O 4.387044 4.015253 3.586197 3.029347 2.965311 6 7 8 9 10 6 C 0.000000 7 H 2.172510 0.000000 8 H 3.398001 2.509484 0.000000 9 H 2.155481 4.308945 4.911844 0.000000 10 H 1.090337 2.495341 4.296062 2.494886 0.000000 11 C 3.646713 5.259585 4.671387 2.667928 4.498243 12 H 4.561762 5.940313 4.969351 3.746568 5.473332 13 C 4.203810 4.532305 2.676082 4.659866 5.286490 14 H 4.852594 4.712734 2.488098 5.599678 5.916068 15 H 4.011688 5.885990 5.610338 2.482870 4.672381 16 H 4.909486 5.511853 3.756220 4.954221 5.977343 17 O 2.880417 3.153008 2.334993 3.704657 3.712635 18 S 2.831366 3.950770 3.663060 2.790793 3.512080 19 O 3.914480 5.289220 4.696151 3.085365 4.596153 11 12 13 14 15 11 C 0.000000 12 H 1.079643 0.000000 13 C 2.981704 2.755274 0.000000 14 H 4.062062 3.784842 1.080640 0.000000 15 H 1.079876 1.800478 4.061006 5.141499 0.000000 16 H 2.755879 2.157750 1.081591 1.803737 3.783244 17 O 4.130679 4.704028 3.398371 3.738692 4.823043 18 S 3.694314 4.445579 4.055731 4.681515 4.099007 19 O 3.467997 4.094009 4.334093 5.074074 3.701542 16 17 18 19 16 H 0.000000 17 O 4.216352 0.000000 18 S 4.617464 1.470229 0.000000 19 O 4.583432 2.626800 1.426797 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260476 -2.078240 0.581134 2 6 0 -0.825395 -1.455242 -0.526098 3 6 0 -1.402726 -0.091027 -0.406897 4 6 0 -0.843612 0.738487 0.692418 5 6 0 0.262975 0.117287 1.452547 6 6 0 0.309507 -1.262343 1.583071 7 1 0 -0.129529 -3.154605 0.610244 8 1 0 -1.091974 -2.029454 -1.415896 9 1 0 0.774309 0.758443 2.171697 10 1 0 0.881901 -1.724748 2.387671 11 6 0 -1.309606 1.955060 1.012714 12 1 0 -2.124668 2.439477 0.496340 13 6 0 -2.351370 0.326427 -1.257274 14 1 0 -2.741161 -0.281706 -2.061027 15 1 0 -0.900368 2.555735 1.811366 16 1 0 -2.803448 1.307913 -1.210911 17 8 0 0.863957 -0.772388 -1.200691 18 16 0 1.619020 0.230378 -0.435243 19 8 0 1.730395 1.639943 -0.626219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2831313 1.1051970 0.9455062 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 349.6502748978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\3_Exo_TS_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997255 -0.004751 0.011369 -0.073006 Ang= -8.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.966688901343E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 1.0003 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 -0.001354390 0.000527645 -0.000133606 2 6 -0.000792761 -0.001213512 0.000988961 3 6 0.000371417 0.000072182 -0.000518112 4 6 0.000117080 0.000847120 -0.000028186 5 6 -0.000635913 -0.001687155 0.002176593 6 6 0.000134783 0.001025151 0.000066438 7 1 0.000279664 0.000069127 -0.000083010 8 1 0.000573642 0.000043902 -0.000034670 9 1 -0.000002847 0.000047180 -0.000087949 10 1 0.000127492 -0.000031725 -0.000156782 11 6 -0.000038406 -0.000284593 -0.000472069 12 1 -0.000015966 -0.000115771 -0.000000994 13 6 -0.000147466 0.000037330 0.000661738 14 1 0.000017388 -0.000013436 0.000003203 15 1 0.000086025 -0.000018939 -0.000006683 16 1 0.000051612 -0.000034681 0.000076143 17 8 0.002611910 0.000824318 -0.001218254 18 16 -0.002527925 -0.000417524 -0.000638462 19 8 0.001144660 0.000323381 -0.000594297 ------------------------------------------------------------------- Cartesian Forces: Max 0.002611910 RMS 0.000777009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002369149 RMS 0.000710612 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04778 0.00208 0.00893 0.01028 0.01262 Eigenvalues --- 0.01665 0.01797 0.01925 0.01981 0.02102 Eigenvalues --- 0.02418 0.02860 0.04106 0.04404 0.04544 Eigenvalues --- 0.04773 0.06313 0.07452 0.07917 0.08542 Eigenvalues --- 0.08596 0.10213 0.10479 0.10699 0.10821 Eigenvalues --- 0.10936 0.13641 0.14131 0.14912 0.15543 Eigenvalues --- 0.17905 0.18616 0.26052 0.26309 0.26856 Eigenvalues --- 0.26899 0.27209 0.27938 0.27994 0.28073 Eigenvalues --- 0.29666 0.37014 0.37676 0.39130 0.45604 Eigenvalues --- 0.49989 0.57950 0.58716 0.68652 0.75491 Eigenvalues --- 0.76936 Eigenvectors required to have negative eigenvalues: R6 D28 D1 D36 D11 1 -0.76765 -0.20654 -0.20257 0.19885 0.17934 D30 D37 R18 D4 D12 1 -0.17005 0.16267 0.15688 -0.14969 0.14849 RFO step: Lambda0=1.656210162D-04 Lambda=-4.08952204D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04654075 RMS(Int)= 0.00060402 Iteration 2 RMS(Cart)= 0.00103817 RMS(Int)= 0.00012258 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00012258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62748 -0.00021 0.00000 0.00524 0.00525 2.63273 R2 2.66876 0.00033 0.00000 -0.00494 -0.00483 2.66393 R3 2.04977 -0.00008 0.00000 -0.00044 -0.00044 2.04933 R4 2.80839 0.00015 0.00000 0.00340 0.00330 2.81169 R5 2.06363 -0.00017 0.00000 -0.00055 -0.00055 2.06308 R6 3.67175 0.00211 0.00000 -0.05150 -0.05150 3.62025 R7 2.80877 0.00056 0.00000 0.00159 0.00148 2.81025 R8 2.53345 -0.00043 0.00000 -0.00133 -0.00133 2.53212 R9 2.79540 0.00068 0.00000 0.00042 0.00043 2.79583 R10 2.53518 -0.00052 0.00000 -0.00052 -0.00052 2.53467 R11 2.62024 -0.00130 0.00000 0.00161 0.00171 2.62195 R12 2.06121 -0.00004 0.00000 -0.00066 -0.00066 2.06054 R13 2.06044 -0.00004 0.00000 0.00015 0.00015 2.06059 R14 2.04023 -0.00005 0.00000 -0.00014 -0.00014 2.04009 R15 2.04067 0.00002 0.00000 0.00026 0.00026 2.04093 R16 2.04211 0.00000 0.00000 0.00002 0.00002 2.04213 R17 2.04391 -0.00004 0.00000 -0.00001 -0.00001 2.04390 R18 2.77833 -0.00154 0.00000 0.00298 0.00298 2.78131 R19 2.69626 0.00064 0.00000 -0.00078 -0.00078 2.69548 A1 2.06019 0.00099 0.00000 -0.00091 -0.00107 2.05912 A2 2.11186 -0.00047 0.00000 -0.00128 -0.00123 2.11063 A3 2.10079 -0.00050 0.00000 0.00081 0.00088 2.10167 A4 2.10050 -0.00101 0.00000 -0.01307 -0.01355 2.08695 A5 2.10883 -0.00008 0.00000 0.00201 0.00208 2.11090 A6 1.65158 0.00205 0.00000 0.02204 0.02221 1.67379 A7 2.04115 0.00098 0.00000 0.00445 0.00452 2.04568 A8 1.61381 -0.00019 0.00000 0.01758 0.01772 1.63153 A9 1.68519 -0.00156 0.00000 -0.01605 -0.01611 1.66908 A10 2.01031 0.00008 0.00000 0.00029 -0.00030 2.01001 A11 2.10580 0.00045 0.00000 0.00117 0.00139 2.10720 A12 2.16704 -0.00052 0.00000 -0.00132 -0.00109 2.16595 A13 2.01207 0.00038 0.00000 -0.00004 -0.00048 2.01159 A14 2.15558 -0.00062 0.00000 -0.00336 -0.00315 2.15243 A15 2.11528 0.00024 0.00000 0.00354 0.00375 2.11903 A16 2.08439 -0.00041 0.00000 0.00199 0.00177 2.08616 A17 2.02934 0.00016 0.00000 -0.00010 0.00001 2.02935 A18 2.10258 0.00034 0.00000 -0.00004 0.00006 2.10264 A19 2.08806 0.00005 0.00000 0.00118 0.00112 2.08918 A20 2.08335 -0.00006 0.00000 0.00030 0.00033 2.08368 A21 2.10488 0.00002 0.00000 -0.00182 -0.00178 2.10310 A22 2.15906 -0.00008 0.00000 -0.00025 -0.00025 2.15881 A23 2.15239 -0.00002 0.00000 -0.00045 -0.00045 2.15195 A24 1.97169 0.00010 0.00000 0.00069 0.00069 1.97239 A25 2.15530 0.00003 0.00000 0.00028 0.00028 2.15558 A26 2.15452 -0.00010 0.00000 -0.00061 -0.00061 2.15391 A27 1.97337 0.00007 0.00000 0.00033 0.00033 1.97370 A28 2.10072 0.00153 0.00000 -0.00817 -0.00817 2.09255 A29 2.27079 0.00053 0.00000 0.01032 0.01032 2.28111 D1 -0.50123 -0.00008 0.00000 -0.03077 -0.03059 -0.53182 D2 2.92060 0.00020 0.00000 -0.00377 -0.00372 2.91689 D3 1.16712 0.00078 0.00000 0.00108 0.00104 1.16816 D4 2.79385 -0.00015 0.00000 -0.02067 -0.02052 2.77333 D5 -0.06751 0.00012 0.00000 0.00633 0.00636 -0.06116 D6 -1.82099 0.00071 0.00000 0.01118 0.01111 -1.80988 D7 0.02603 0.00006 0.00000 -0.00042 -0.00036 0.02568 D8 -2.99048 0.00003 0.00000 0.00279 0.00280 -2.98768 D9 3.01516 0.00014 0.00000 -0.01065 -0.01057 3.00459 D10 -0.00135 0.00010 0.00000 -0.00743 -0.00741 -0.00876 D11 0.43943 0.00016 0.00000 0.06326 0.06316 0.50259 D12 -2.71073 0.00051 0.00000 0.08045 0.08036 -2.63038 D13 -2.97186 -0.00026 0.00000 0.03704 0.03704 -2.93483 D14 0.16116 0.00010 0.00000 0.05423 0.05423 0.21539 D15 -1.25045 -0.00200 0.00000 0.02862 0.02870 -1.22175 D16 1.88258 -0.00165 0.00000 0.04581 0.04589 1.92847 D17 -1.14090 -0.00066 0.00000 0.01451 0.01441 -1.12648 D18 0.96611 -0.00150 0.00000 0.00561 0.00570 0.97181 D19 3.01665 -0.00070 0.00000 0.01104 0.01105 3.02770 D20 0.06387 -0.00066 0.00000 -0.06256 -0.06260 0.00127 D21 -3.05326 -0.00026 0.00000 -0.06900 -0.06902 -3.12228 D22 -3.06881 -0.00103 0.00000 -0.08044 -0.08046 3.13391 D23 0.09724 -0.00063 0.00000 -0.08688 -0.08688 0.01036 D24 -0.00489 -0.00020 0.00000 -0.01351 -0.01350 -0.01839 D25 3.13970 -0.00021 0.00000 -0.01439 -0.01439 3.12531 D26 3.12733 0.00019 0.00000 0.00530 0.00530 3.13263 D27 -0.01127 0.00018 0.00000 0.00442 0.00441 -0.00686 D28 -0.52144 0.00055 0.00000 0.03381 0.03380 -0.48764 D29 3.00272 0.00022 0.00000 0.02876 0.02875 3.03147 D30 2.59630 0.00015 0.00000 0.03999 0.03998 2.63629 D31 -0.16272 -0.00019 0.00000 0.03494 0.03493 -0.12778 D32 -0.00819 -0.00017 0.00000 0.00048 0.00047 -0.00772 D33 -3.14033 -0.00016 0.00000 0.00089 0.00088 -3.13944 D34 -3.12393 0.00025 0.00000 -0.00627 -0.00627 -3.13019 D35 0.02713 0.00026 0.00000 -0.00586 -0.00585 0.02127 D36 0.49316 -0.00029 0.00000 0.00061 0.00057 0.49373 D37 -2.77508 -0.00026 0.00000 -0.00248 -0.00247 -2.77755 D38 -3.04730 0.00001 0.00000 0.00589 0.00584 -3.04146 D39 -0.03236 0.00004 0.00000 0.00280 0.00281 -0.02956 D40 -1.77822 -0.00237 0.00000 -0.06463 -0.06463 -1.84286 Item Value Threshold Converged? Maximum Force 0.002369 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.151591 0.001800 NO RMS Displacement 0.046670 0.001200 NO Predicted change in Energy=-1.321416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568262 -2.031373 0.538840 2 6 0 -0.991712 -1.316020 -0.579154 3 6 0 -1.400967 0.106566 -0.428974 4 6 0 -0.736195 0.842189 0.679388 5 6 0 0.234885 0.052365 1.468104 6 6 0 0.073021 -1.321541 1.574275 7 1 0 -0.589442 -3.115587 0.547732 8 1 0 -1.300594 -1.830699 -1.491067 9 1 0 0.809711 0.600784 2.214940 10 1 0 0.541520 -1.872547 2.390308 11 6 0 -0.998504 2.124008 0.974668 12 1 0 -1.706641 2.730975 0.430978 13 6 0 -2.314249 0.646437 -1.247445 14 1 0 -2.785587 0.105028 -2.055233 15 1 0 -0.514043 2.658392 1.778507 16 1 0 -2.653904 1.670237 -1.168119 17 8 0 0.763415 -0.866964 -1.202038 18 16 0 1.630484 0.001130 -0.389134 19 8 0 2.001133 1.367876 -0.560006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393180 0.000000 3 C 2.490149 1.487883 0.000000 4 C 2.881894 2.511390 1.487120 0.000000 5 C 2.418789 2.751051 2.505564 1.479490 0.000000 6 C 1.409692 2.402278 2.867949 2.477374 1.387476 7 H 1.084457 2.161050 3.463351 3.962683 3.400370 8 H 2.167280 1.091736 2.211586 3.489090 3.828879 9 H 3.411214 3.837477 3.481613 2.192265 1.090392 10 H 2.164435 3.387953 3.954553 3.453925 2.156333 11 C 4.200267 3.774679 2.490433 1.341289 2.460982 12 H 4.897704 4.231981 2.778575 2.137987 3.467003 13 C 3.661960 2.459056 1.339941 2.498251 3.771633 14 H 4.026158 2.723265 2.135859 3.495935 4.641113 15 H 4.851145 4.645716 3.488756 2.134481 2.729216 16 H 4.578813 3.468067 2.135709 2.788647 4.232290 17 O 2.481908 1.915752 2.495985 2.951236 2.873006 18 S 3.134755 2.940562 3.033546 2.729521 2.323715 19 O 4.400471 4.020048 3.630751 3.050476 2.993898 6 7 8 9 10 6 C 0.000000 7 H 2.170541 0.000000 8 H 3.397408 2.512643 0.000000 9 H 2.156039 4.306812 4.909174 0.000000 10 H 1.090417 2.493854 4.296534 2.494003 0.000000 11 C 3.657800 5.272851 4.670205 2.669855 4.510894 12 H 4.571347 5.953491 4.966689 3.748635 5.485036 13 C 4.187374 4.511147 2.687573 4.663617 5.266303 14 H 4.835294 4.687306 2.504102 5.604135 5.894343 15 H 4.028179 5.904179 5.608985 2.485267 4.692326 16 H 4.889538 5.487281 3.767266 4.958372 5.951845 17 O 2.896756 3.154080 2.296183 3.719163 3.737029 18 S 2.833747 3.939507 3.627819 2.795435 3.524458 19 O 3.937732 5.295243 4.690326 3.115805 4.619000 11 12 13 14 15 11 C 0.000000 12 H 1.079568 0.000000 13 C 2.975263 2.744374 0.000000 14 H 4.055891 3.773721 1.080650 0.000000 15 H 1.080011 1.800942 4.055254 5.135868 0.000000 16 H 2.745504 2.139996 1.081584 1.803938 3.773335 17 O 4.097355 4.659730 3.429936 3.777317 4.789956 18 S 3.643919 4.388741 4.088281 4.721056 4.044589 19 O 3.453228 4.072797 4.428947 5.171381 3.668812 16 17 18 19 16 H 0.000000 17 O 4.256361 0.000000 18 S 4.663552 1.471805 0.000000 19 O 4.704317 2.634134 1.426384 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364801 -2.061123 0.578166 2 6 0 -0.879636 -1.404861 -0.537726 3 6 0 -1.413270 -0.023238 -0.395786 4 6 0 -0.791002 0.787086 0.684808 5 6 0 0.267579 0.101345 1.458150 6 6 0 0.234618 -1.279758 1.586827 7 1 0 -0.286606 -3.142493 0.602048 8 1 0 -1.162892 -1.959727 -1.434263 9 1 0 0.808376 0.711420 2.182236 10 1 0 0.771741 -1.773004 2.397517 11 6 0 -1.161863 2.044187 0.969794 12 1 0 -1.935855 2.575615 0.436888 13 6 0 -2.392220 0.418411 -1.197063 14 1 0 -2.832157 -0.176222 -1.984890 15 1 0 -0.708319 2.632957 1.753421 16 1 0 -2.821902 1.408175 -1.122467 17 8 0 0.811010 -0.807779 -1.212495 18 16 0 1.615181 0.148231 -0.434315 19 8 0 1.855025 1.540189 -0.633063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2919576 1.1033602 0.9396855 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 349.6031897644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\3_Exo_TS_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999625 0.002060 -0.003681 0.027066 Ang= 3.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953923397964E-02 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 1.0003 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 0.000125121 -0.000087469 0.000091203 2 6 0.000138506 0.000183364 -0.000141964 3 6 0.000097197 -0.000076170 0.000037935 4 6 -0.000130698 -0.000001673 -0.000017750 5 6 0.000033096 0.000099720 -0.000308176 6 6 -0.000023798 -0.000172905 -0.000024292 7 1 -0.000046555 -0.000013527 0.000018504 8 1 -0.000014505 -0.000004037 0.000000202 9 1 -0.000010482 -0.000010076 0.000007294 10 1 -0.000031104 0.000004210 0.000028838 11 6 0.000059368 0.000058980 0.000018059 12 1 -0.000004974 0.000017765 -0.000008444 13 6 -0.000098489 -0.000036896 0.000009573 14 1 -0.000001433 0.000003777 -0.000001529 15 1 0.000004622 0.000002511 0.000002264 16 1 -0.000009358 0.000007988 -0.000008610 17 8 -0.000460807 -0.000036521 0.000098071 18 16 0.000470647 0.000045945 0.000178503 19 8 -0.000096353 0.000015013 0.000020320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470647 RMS 0.000117623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366269 RMS 0.000089988 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05988 0.00203 0.00932 0.01022 0.01191 Eigenvalues --- 0.01661 0.01789 0.01923 0.01981 0.02113 Eigenvalues --- 0.02399 0.02861 0.04111 0.04416 0.04546 Eigenvalues --- 0.05261 0.06543 0.07520 0.07927 0.08542 Eigenvalues --- 0.08597 0.10219 0.10483 0.10702 0.10822 Eigenvalues --- 0.10940 0.13693 0.14300 0.14926 0.15618 Eigenvalues --- 0.18025 0.18958 0.26059 0.26318 0.26856 Eigenvalues --- 0.26899 0.27226 0.27938 0.27996 0.28076 Eigenvalues --- 0.29846 0.37023 0.37734 0.39169 0.45630 Eigenvalues --- 0.50076 0.58057 0.58732 0.68648 0.75494 Eigenvalues --- 0.76937 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D11 1 -0.76731 -0.20519 0.19704 -0.19280 0.16935 R18 D30 D37 D4 D12 1 0.16818 -0.16676 0.16371 -0.14465 0.13469 RFO step: Lambda0=2.031844877D-06 Lambda=-1.08101593D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01296738 RMS(Int)= 0.00003262 Iteration 2 RMS(Cart)= 0.00005739 RMS(Int)= 0.00000642 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63273 0.00005 0.00000 -0.00070 -0.00069 2.63203 R2 2.66393 -0.00013 0.00000 0.00072 0.00073 2.66466 R3 2.04933 0.00001 0.00000 -0.00006 -0.00006 2.04927 R4 2.81169 -0.00008 0.00000 -0.00041 -0.00042 2.81128 R5 2.06308 0.00001 0.00000 -0.00006 -0.00006 2.06302 R6 3.62025 -0.00017 0.00000 0.00384 0.00384 3.62409 R7 2.81025 -0.00014 0.00000 -0.00030 -0.00030 2.80995 R8 2.53212 0.00006 0.00000 0.00009 0.00009 2.53221 R9 2.79583 -0.00004 0.00000 -0.00016 -0.00016 2.79567 R10 2.53467 0.00007 0.00000 0.00017 0.00017 2.53484 R11 2.62195 0.00016 0.00000 -0.00052 -0.00052 2.62143 R12 2.06054 -0.00001 0.00000 0.00009 0.00009 2.06063 R13 2.06059 0.00001 0.00000 0.00001 0.00001 2.06060 R14 2.04009 0.00002 0.00000 0.00007 0.00007 2.04016 R15 2.04093 0.00001 0.00000 0.00005 0.00005 2.04098 R16 2.04213 0.00000 0.00000 -0.00006 -0.00006 2.04208 R17 2.04390 0.00001 0.00000 -0.00005 -0.00005 2.04385 R18 2.78131 0.00037 0.00000 -0.00060 -0.00060 2.78071 R19 2.69548 -0.00001 0.00000 -0.00017 -0.00017 2.69531 A1 2.05912 -0.00015 0.00000 -0.00051 -0.00052 2.05860 A2 2.11063 0.00007 0.00000 0.00063 0.00064 2.11127 A3 2.10167 0.00007 0.00000 0.00012 0.00012 2.10179 A4 2.08695 0.00015 0.00000 -0.00050 -0.00051 2.08644 A5 2.11090 -0.00002 0.00000 0.00041 0.00042 2.11132 A6 1.67379 -0.00016 0.00000 -0.00045 -0.00045 1.67334 A7 2.04568 -0.00013 0.00000 -0.00001 0.00000 2.04567 A8 1.63153 0.00001 0.00000 0.00069 0.00069 1.63222 A9 1.66908 0.00014 0.00000 0.00009 0.00009 1.66917 A10 2.01001 0.00001 0.00000 0.00010 0.00007 2.01008 A11 2.10720 -0.00005 0.00000 -0.00045 -0.00044 2.10676 A12 2.16595 0.00004 0.00000 0.00032 0.00033 2.16628 A13 2.01159 -0.00013 0.00000 -0.00022 -0.00025 2.01134 A14 2.15243 0.00013 0.00000 0.00036 0.00038 2.15280 A15 2.11903 0.00000 0.00000 -0.00011 -0.00010 2.11893 A16 2.08616 0.00013 0.00000 0.00205 0.00203 2.08819 A17 2.02935 -0.00007 0.00000 -0.00045 -0.00045 2.02890 A18 2.10264 -0.00007 0.00000 -0.00058 -0.00057 2.10207 A19 2.08918 -0.00005 0.00000 0.00013 0.00012 2.08930 A20 2.08368 0.00002 0.00000 -0.00014 -0.00013 2.08355 A21 2.10310 0.00002 0.00000 0.00005 0.00005 2.10315 A22 2.15881 0.00001 0.00000 0.00001 0.00001 2.15882 A23 2.15195 -0.00001 0.00000 -0.00001 -0.00001 2.15194 A24 1.97239 0.00000 0.00000 0.00000 0.00000 1.97239 A25 2.15558 0.00000 0.00000 0.00004 0.00004 2.15562 A26 2.15391 0.00001 0.00000 0.00009 0.00009 2.15400 A27 1.97370 -0.00001 0.00000 -0.00014 -0.00014 1.97356 A28 2.09255 0.00022 0.00000 0.00438 0.00438 2.09693 A29 2.28111 -0.00010 0.00000 -0.00012 -0.00012 2.28100 D1 -0.53182 -0.00003 0.00000 -0.00027 -0.00027 -0.53208 D2 2.91689 -0.00001 0.00000 0.00008 0.00008 2.91697 D3 1.16816 -0.00008 0.00000 0.00017 0.00018 1.16833 D4 2.77333 -0.00002 0.00000 -0.00192 -0.00192 2.77141 D5 -0.06116 -0.00001 0.00000 -0.00157 -0.00157 -0.06272 D6 -1.80988 -0.00007 0.00000 -0.00147 -0.00148 -1.81136 D7 0.02568 -0.00002 0.00000 -0.00340 -0.00340 0.02227 D8 -2.98768 0.00000 0.00000 -0.00371 -0.00371 -2.99139 D9 3.00459 -0.00002 0.00000 -0.00171 -0.00171 3.00288 D10 -0.00876 -0.00001 0.00000 -0.00202 -0.00202 -0.01078 D11 0.50259 0.00006 0.00000 0.01029 0.01029 0.51288 D12 -2.63038 0.00003 0.00000 0.01411 0.01411 -2.61627 D13 -2.93483 0.00006 0.00000 0.01003 0.01003 -2.92480 D14 0.21539 0.00004 0.00000 0.01385 0.01385 0.22924 D15 -1.22175 0.00021 0.00000 0.01049 0.01049 -1.21126 D16 1.92847 0.00019 0.00000 0.01431 0.01431 1.94278 D17 -1.12648 0.00008 0.00000 0.00684 0.00685 -1.11963 D18 0.97181 0.00022 0.00000 0.00639 0.00638 0.97819 D19 3.02770 0.00011 0.00000 0.00649 0.00649 3.03419 D20 0.00127 0.00002 0.00000 -0.01537 -0.01537 -0.01409 D21 -3.12228 -0.00003 0.00000 -0.01731 -0.01731 -3.13959 D22 3.13391 0.00005 0.00000 -0.01933 -0.01933 3.11458 D23 0.01036 -0.00001 0.00000 -0.02128 -0.02128 -0.01092 D24 -0.01839 0.00001 0.00000 -0.00340 -0.00340 -0.02179 D25 3.12531 0.00001 0.00000 -0.00340 -0.00340 3.12191 D26 3.13263 -0.00001 0.00000 0.00077 0.00077 3.13341 D27 -0.00686 -0.00001 0.00000 0.00078 0.00078 -0.00608 D28 -0.48764 -0.00006 0.00000 0.01225 0.01225 -0.47539 D29 3.03147 -0.00001 0.00000 0.00957 0.00957 3.04105 D30 2.63629 -0.00001 0.00000 0.01416 0.01417 2.65045 D31 -0.12778 0.00004 0.00000 0.01148 0.01148 -0.11630 D32 -0.00772 0.00002 0.00000 0.00017 0.00017 -0.00755 D33 -3.13944 0.00003 0.00000 0.00067 0.00067 -3.13878 D34 -3.13019 -0.00003 0.00000 -0.00189 -0.00189 -3.13209 D35 0.02127 -0.00003 0.00000 -0.00140 -0.00140 0.01988 D36 0.49373 0.00007 0.00000 -0.00238 -0.00239 0.49134 D37 -2.77755 0.00005 0.00000 -0.00208 -0.00209 -2.77964 D38 -3.04146 0.00002 0.00000 0.00047 0.00047 -3.04099 D39 -0.02956 0.00001 0.00000 0.00077 0.00077 -0.02879 D40 -1.84286 0.00019 0.00000 -0.00312 -0.00312 -1.84598 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.039716 0.001800 NO RMS Displacement 0.012964 0.001200 NO Predicted change in Energy=-4.405574D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566577 -2.032585 0.532702 2 6 0 -0.988688 -1.314749 -0.583748 3 6 0 -1.403807 0.105399 -0.428841 4 6 0 -0.735665 0.842615 0.676216 5 6 0 0.229137 0.050530 1.470189 6 6 0 0.068615 -1.323516 1.572928 7 1 0 -0.584979 -3.116841 0.538629 8 1 0 -1.292679 -1.826683 -1.498805 9 1 0 0.799909 0.597739 2.221080 10 1 0 0.533438 -1.875445 2.390446 11 6 0 -0.988046 2.128396 0.963209 12 1 0 -1.690171 2.737837 0.414441 13 6 0 -2.328157 0.640304 -1.238172 14 1 0 -2.802286 0.097333 -2.043233 15 1 0 -0.500420 2.663818 1.764474 16 1 0 -2.674921 1.661261 -1.153494 17 8 0 0.769130 -0.857131 -1.199022 18 16 0 1.637985 0.003107 -0.380270 19 8 0 2.012250 1.369867 -0.542160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392813 0.000000 3 C 2.489276 1.487663 0.000000 4 C 2.883741 2.511125 1.486960 0.000000 5 C 2.418969 2.750589 2.505161 1.479404 0.000000 6 C 1.410077 2.401920 2.866515 2.478525 1.387201 7 H 1.084428 2.161075 3.462558 3.964710 3.400416 8 H 2.167174 1.091704 2.211361 3.487999 3.828157 9 H 3.411232 3.837154 3.481500 2.191930 1.090438 10 H 2.164702 3.387783 3.952852 3.455005 2.156120 11 C 4.204370 3.774695 2.490618 1.341377 2.460912 12 H 4.902385 4.232247 2.779003 2.138100 3.466982 13 C 3.658346 2.458593 1.339986 2.498367 3.771313 14 H 4.021242 2.722721 2.135900 3.495964 4.640673 15 H 4.855702 4.645595 3.488875 2.134579 2.729127 16 H 4.575246 3.467655 2.135781 2.789038 4.232224 17 O 2.482876 1.917785 2.498260 2.944497 2.870562 18 S 3.136504 2.945770 3.043899 2.730412 2.326219 19 O 4.402540 4.026726 3.644334 3.051799 2.994944 6 7 8 9 10 6 C 0.000000 7 H 2.170938 0.000000 8 H 3.397329 2.513261 0.000000 9 H 2.155484 4.306583 4.908594 0.000000 10 H 1.090422 2.494223 4.296901 2.493257 0.000000 11 C 3.661145 5.277806 4.668722 2.668695 4.514715 12 H 4.574933 5.959373 4.965215 3.747594 5.489207 13 C 4.183705 4.506864 2.688154 4.664014 5.261614 14 H 4.830891 4.681172 2.505424 5.604514 5.888668 15 H 4.032286 5.909811 5.607252 2.483552 4.697405 16 H 4.885618 5.482827 3.767703 4.959161 5.946542 17 O 2.896885 3.155840 2.298034 3.716812 3.738555 18 S 2.835107 3.939545 3.631535 2.796958 3.525032 19 O 3.937719 5.295682 4.696346 3.114715 4.617263 11 12 13 14 15 11 C 0.000000 12 H 1.079604 0.000000 13 C 2.975969 2.745505 0.000000 14 H 4.056523 3.774815 1.080620 0.000000 15 H 1.080038 1.800992 4.055997 5.136542 0.000000 16 H 2.746670 2.141768 1.081559 1.803810 3.774667 17 O 4.083660 4.644914 3.440499 3.791926 4.774008 18 S 3.635632 4.380289 4.107590 4.742397 4.031387 19 O 3.441407 4.061324 4.455988 5.201184 3.648066 16 17 18 19 16 H 0.000000 17 O 4.266833 0.000000 18 S 4.684923 1.471487 0.000000 19 O 4.735844 2.633693 1.426294 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398967 -2.055179 0.576758 2 6 0 -0.907051 -1.389702 -0.536309 3 6 0 -1.420412 -0.001138 -0.389710 4 6 0 -0.774357 0.802088 0.681967 5 6 0 0.270162 0.096528 1.456435 6 6 0 0.214304 -1.283560 1.585133 7 1 0 -0.337451 -3.137617 0.599733 8 1 0 -1.200787 -1.938386 -1.433239 9 1 0 0.822154 0.696980 2.180187 10 1 0 0.743516 -1.785711 2.395564 11 6 0 -1.111534 2.070849 0.957376 12 1 0 -1.873198 2.617738 0.422283 13 6 0 -2.406184 0.450650 -1.176922 14 1 0 -2.863829 -0.139472 -1.957983 15 1 0 -0.639998 2.654363 1.734323 16 1 0 -2.824247 1.444908 -1.096646 17 8 0 0.792491 -0.815875 -1.214673 18 16 0 1.620714 0.119663 -0.437442 19 8 0 1.888340 1.507046 -0.632016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2959743 1.1012268 0.9359752 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 349.5460002534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\3_Exo_TS_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000563 -0.001772 0.008926 Ang= 1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953560284051E-02 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.0003 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 0.000033207 0.000008686 0.000061127 2 6 -0.000055861 0.000011081 -0.000002011 3 6 -0.000014842 0.000033911 -0.000003704 4 6 0.000005191 -0.000019874 0.000004202 5 6 0.000033504 0.000057087 0.000033883 6 6 -0.000020723 -0.000042080 -0.000019000 7 1 0.000006003 -0.000000380 -0.000000494 8 1 0.000032178 0.000000648 -0.000018380 9 1 0.000000757 0.000003073 0.000012252 10 1 -0.000001584 -0.000000706 -0.000001038 11 6 0.000005104 0.000000262 0.000000086 12 1 0.000000980 -0.000000273 0.000000360 13 6 0.000006044 0.000000009 -0.000004326 14 1 -0.000000026 0.000000234 0.000000855 15 1 -0.000001651 -0.000000338 -0.000000468 16 1 0.000000467 -0.000000488 -0.000000914 17 8 0.000054324 -0.000044931 -0.000076031 18 16 -0.000075579 -0.000008598 -0.000010888 19 8 -0.000007493 0.000002677 0.000024488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076031 RMS 0.000025497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236426 RMS 0.000029853 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06203 0.00161 0.00944 0.01030 0.01184 Eigenvalues --- 0.01610 0.01746 0.01915 0.01978 0.02085 Eigenvalues --- 0.02445 0.02860 0.04081 0.04407 0.04545 Eigenvalues --- 0.05117 0.06654 0.07533 0.07955 0.08542 Eigenvalues --- 0.08598 0.10210 0.10486 0.10700 0.10822 Eigenvalues --- 0.10943 0.13724 0.14292 0.14926 0.15669 Eigenvalues --- 0.18031 0.19080 0.26060 0.26316 0.26856 Eigenvalues --- 0.26899 0.27210 0.27938 0.27998 0.28079 Eigenvalues --- 0.29931 0.37036 0.37699 0.39178 0.45628 Eigenvalues --- 0.50100 0.58188 0.58733 0.68625 0.75495 Eigenvalues --- 0.76935 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D11 1 -0.77002 -0.20723 0.20167 -0.19244 0.17156 R18 D37 D30 R2 D4 1 0.16647 0.16014 -0.15695 -0.13178 -0.13080 RFO step: Lambda0=1.135981798D-09 Lambda=-5.25840937D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071199 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63203 0.00006 0.00000 0.00008 0.00008 2.63212 R2 2.66466 0.00000 0.00000 -0.00009 -0.00009 2.66457 R3 2.04927 0.00000 0.00000 0.00002 0.00002 2.04929 R4 2.81128 0.00003 0.00000 0.00006 0.00006 2.81134 R5 2.06302 0.00001 0.00000 0.00001 0.00001 2.06303 R6 3.62409 -0.00002 0.00000 0.00013 0.00013 3.62422 R7 2.80995 0.00003 0.00000 0.00003 0.00003 2.80997 R8 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53219 R9 2.79567 0.00001 0.00000 0.00000 0.00000 2.79567 R10 2.53484 0.00000 0.00000 0.00001 0.00001 2.53484 R11 2.62143 0.00004 0.00000 0.00006 0.00006 2.62149 R12 2.06063 0.00001 0.00000 0.00001 0.00001 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04016 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04098 0.00000 0.00000 0.00000 0.00000 2.04098 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.78071 -0.00004 0.00000 0.00000 0.00000 2.78071 R19 2.69531 0.00000 0.00000 0.00001 0.00001 2.69531 A1 2.05860 0.00002 0.00000 0.00011 0.00011 2.05871 A2 2.11127 -0.00001 0.00000 -0.00009 -0.00009 2.11117 A3 2.10179 -0.00001 0.00000 -0.00005 -0.00005 2.10174 A4 2.08644 -0.00003 0.00000 -0.00013 -0.00013 2.08631 A5 2.11132 0.00002 0.00000 0.00015 0.00015 2.11147 A6 1.67334 0.00002 0.00000 0.00010 0.00010 1.67343 A7 2.04567 0.00002 0.00000 0.00019 0.00019 2.04586 A8 1.63222 -0.00001 0.00000 0.00057 0.00057 1.63279 A9 1.66917 -0.00002 0.00000 -0.00134 -0.00134 1.66783 A10 2.01008 0.00000 0.00000 0.00000 0.00000 2.01008 A11 2.10676 0.00000 0.00000 -0.00003 -0.00003 2.10672 A12 2.16628 0.00000 0.00000 0.00003 0.00003 2.16631 A13 2.01134 0.00003 0.00000 0.00010 0.00010 2.01144 A14 2.15280 -0.00001 0.00000 -0.00005 -0.00005 2.15275 A15 2.11893 -0.00002 0.00000 -0.00004 -0.00004 2.11888 A16 2.08819 -0.00003 0.00000 -0.00015 -0.00015 2.08803 A17 2.02890 0.00002 0.00000 0.00009 0.00009 2.02899 A18 2.10207 0.00001 0.00000 0.00005 0.00005 2.10212 A19 2.08930 0.00001 0.00000 0.00004 0.00004 2.08934 A20 2.08355 -0.00001 0.00000 -0.00002 -0.00002 2.08352 A21 2.10315 -0.00001 0.00000 -0.00003 -0.00003 2.10312 A22 2.15882 0.00000 0.00000 0.00001 0.00001 2.15883 A23 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A24 1.97239 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A26 2.15400 0.00000 0.00000 0.00001 0.00001 2.15401 A27 1.97356 0.00000 0.00000 0.00000 0.00000 1.97356 A28 2.09693 -0.00024 0.00000 -0.00136 -0.00136 2.09557 A29 2.28100 0.00004 0.00000 0.00022 0.00022 2.28121 D1 -0.53208 0.00001 0.00000 0.00011 0.00011 -0.53197 D2 2.91697 -0.00001 0.00000 -0.00069 -0.00069 2.91628 D3 1.16833 0.00001 0.00000 0.00080 0.00080 1.16914 D4 2.77141 0.00001 0.00000 0.00039 0.00039 2.77181 D5 -0.06272 -0.00001 0.00000 -0.00040 -0.00040 -0.06313 D6 -1.81136 0.00000 0.00000 0.00109 0.00109 -1.81027 D7 0.02227 -0.00001 0.00000 -0.00019 -0.00019 0.02208 D8 -2.99139 -0.00001 0.00000 -0.00008 -0.00008 -2.99147 D9 3.00288 0.00000 0.00000 -0.00048 -0.00048 3.00240 D10 -0.01078 0.00000 0.00000 -0.00037 -0.00037 -0.01115 D11 0.51288 -0.00001 0.00000 0.00000 0.00000 0.51288 D12 -2.61627 -0.00001 0.00000 -0.00011 -0.00011 -2.61638 D13 -2.92480 0.00001 0.00000 0.00076 0.00076 -2.92403 D14 0.22924 0.00001 0.00000 0.00065 0.00065 0.22989 D15 -1.21126 -0.00002 0.00000 -0.00042 -0.00042 -1.21168 D16 1.94278 -0.00002 0.00000 -0.00054 -0.00054 1.94224 D17 -1.11963 0.00002 0.00000 -0.00102 -0.00102 -1.12065 D18 0.97819 -0.00002 0.00000 -0.00106 -0.00105 0.97714 D19 3.03419 0.00000 0.00000 -0.00095 -0.00095 3.03324 D20 -0.01409 0.00000 0.00000 -0.00006 -0.00006 -0.01415 D21 -3.13959 0.00000 0.00000 -0.00027 -0.00027 -3.13986 D22 3.11458 0.00000 0.00000 0.00006 0.00006 3.11463 D23 -0.01092 0.00000 0.00000 -0.00016 -0.00016 -0.01107 D24 -0.02179 0.00000 0.00000 0.00012 0.00012 -0.02167 D25 3.12191 0.00000 0.00000 0.00006 0.00006 3.12198 D26 3.13341 0.00000 0.00000 -0.00001 -0.00001 3.13340 D27 -0.00608 0.00000 0.00000 -0.00006 -0.00006 -0.00614 D28 -0.47539 0.00001 0.00000 -0.00001 -0.00001 -0.47540 D29 3.04105 0.00001 0.00000 0.00001 0.00001 3.04106 D30 2.65045 0.00001 0.00000 0.00019 0.00019 2.65065 D31 -0.11630 0.00000 0.00000 0.00022 0.00022 -0.11608 D32 -0.00755 0.00000 0.00000 0.00008 0.00008 -0.00747 D33 -3.13878 0.00000 0.00000 0.00007 0.00007 -3.13870 D34 -3.13209 0.00000 0.00000 -0.00014 -0.00014 -3.13223 D35 0.01988 0.00000 0.00000 -0.00015 -0.00015 0.01972 D36 0.49134 0.00000 0.00000 0.00015 0.00015 0.49149 D37 -2.77964 0.00000 0.00000 0.00003 0.00003 -2.77961 D38 -3.04099 0.00000 0.00000 0.00012 0.00012 -3.04087 D39 -0.02879 0.00000 0.00000 0.00001 0.00001 -0.02878 D40 -1.84598 0.00004 0.00000 0.00160 0.00160 -1.84438 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004955 0.001800 NO RMS Displacement 0.000712 0.001200 YES Predicted change in Energy=-2.623525D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566533 -2.032531 0.532845 2 6 0 -0.988573 -1.314738 -0.583715 3 6 0 -1.403659 0.105445 -0.428731 4 6 0 -0.735523 0.842585 0.676399 5 6 0 0.229202 0.050524 1.470493 6 6 0 0.068471 -1.323536 1.573174 7 1 0 -0.584642 -3.116803 0.538609 8 1 0 -1.291836 -1.826558 -1.499082 9 1 0 0.799953 0.597677 2.221447 10 1 0 0.533121 -1.875528 2.390750 11 6 0 -0.987702 2.128449 0.963213 12 1 0 -1.689658 2.737959 0.414307 13 6 0 -2.327873 0.640424 -1.238158 14 1 0 -2.801968 0.097477 -2.043259 15 1 0 -0.500064 2.663872 1.764470 16 1 0 -2.674589 1.661401 -1.153506 17 8 0 0.769314 -0.858180 -1.199787 18 16 0 1.636998 0.003018 -0.380799 19 8 0 2.009628 1.370300 -0.542098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392857 0.000000 3 C 2.489247 1.487695 0.000000 4 C 2.883653 2.511168 1.486974 0.000000 5 C 2.418986 2.750761 2.505255 1.479405 0.000000 6 C 1.410031 2.401997 2.866492 2.478446 1.387235 7 H 1.084439 2.161067 3.462574 3.964657 3.400399 8 H 2.167307 1.091707 2.211514 3.488055 3.828233 9 H 3.411254 3.837329 3.481615 2.191995 1.090443 10 H 2.164648 3.387844 3.952828 3.454938 2.156134 11 C 4.204326 3.774722 2.490597 1.341382 2.460887 12 H 4.902350 4.232248 2.778964 2.138109 3.466967 13 C 3.658341 2.458592 1.339980 2.498394 3.771393 14 H 4.021246 2.722686 2.135891 3.495986 4.640759 15 H 4.855669 4.645638 3.488863 2.134579 2.729074 16 H 4.575239 3.467667 2.135781 2.789084 4.232292 17 O 2.483063 1.917853 2.498983 2.945711 2.871909 18 S 3.135881 2.944704 3.042760 2.729724 2.326247 19 O 4.401291 4.024969 3.641873 3.049438 2.993701 6 7 8 9 10 6 C 0.000000 7 H 2.170873 0.000000 8 H 3.397385 2.513372 0.000000 9 H 2.155547 4.306555 4.908649 0.000000 10 H 1.090424 2.494111 4.296937 2.493312 0.000000 11 C 3.661115 5.277824 4.668777 2.668732 4.514709 12 H 4.574902 5.959425 4.965293 3.747629 5.489202 13 C 4.183682 4.506940 2.688393 4.664117 5.261585 14 H 4.830868 4.681258 2.505701 5.604618 5.888634 15 H 4.032277 5.909831 5.607285 2.483553 4.697431 16 H 4.885592 5.482916 3.767929 4.959260 5.946513 17 O 2.897767 3.155408 2.296884 3.718239 3.739351 18 S 2.835143 3.938818 3.629873 2.797489 3.525473 19 O 3.936905 5.294550 4.694186 3.114072 4.617041 11 12 13 14 15 11 C 0.000000 12 H 1.079602 0.000000 13 C 2.975955 2.745471 0.000000 14 H 4.056511 3.774786 1.080622 0.000000 15 H 1.080038 1.800989 4.055984 5.136530 0.000000 16 H 2.746674 2.141753 1.081560 1.803813 3.774664 17 O 4.084805 4.645865 3.440909 3.791936 4.775248 18 S 3.634952 4.379353 4.106282 4.741004 4.031049 19 O 3.438712 4.058315 4.453216 5.198559 3.645839 16 17 18 19 16 H 0.000000 17 O 4.267423 0.000000 18 S 4.683705 1.471489 0.000000 19 O 4.732911 2.633829 1.426299 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395557 -2.055498 0.577465 2 6 0 -0.904565 -1.391083 -0.535870 3 6 0 -1.419959 -0.003212 -0.389524 4 6 0 -0.775096 0.801155 0.682034 5 6 0 0.270400 0.097356 1.456790 6 6 0 0.216388 -1.282813 1.585765 7 1 0 -0.332142 -3.137836 0.600527 8 1 0 -1.196778 -1.940255 -1.433003 9 1 0 0.821484 0.698747 2.180462 10 1 0 0.746185 -1.784057 2.396379 11 6 0 -1.113971 2.069575 0.956954 12 1 0 -1.876291 2.615279 0.421589 13 6 0 -2.406278 0.447003 -1.176943 14 1 0 -2.863015 -0.143960 -1.957902 15 1 0 -0.643290 2.653976 1.733752 16 1 0 -2.825775 1.440679 -1.096929 17 8 0 0.794243 -0.815954 -1.215160 18 16 0 1.619844 0.121876 -0.437894 19 8 0 1.883751 1.510018 -0.632165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955747 1.1018073 0.9364146 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 349.5588378534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\3_Exo_TS_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000132 -0.000064 -0.000773 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953546207700E-02 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0003 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 0.000010290 -0.000001678 -0.000003668 2 6 0.000000270 -0.000008167 -0.000004182 3 6 0.000008699 0.000000853 -0.000009917 4 6 -0.000004113 0.000001074 0.000001535 5 6 -0.000022281 -0.000005603 -0.000002974 6 6 0.000007702 -0.000004018 -0.000003288 7 1 -0.000005644 0.000000025 0.000003611 8 1 -0.000021222 -0.000006473 0.000007449 9 1 0.000004683 -0.000000752 -0.000006573 10 1 0.000000415 -0.000000114 0.000000142 11 6 -0.000005767 -0.000001670 0.000005133 12 1 0.000000448 0.000000082 -0.000000264 13 6 0.000001071 -0.000000242 -0.000001377 14 1 0.000000508 0.000000051 -0.000000568 15 1 0.000000276 -0.000000031 -0.000000512 16 1 -0.000000025 0.000000264 0.000000194 17 8 -0.000019005 0.000015069 0.000006585 18 16 0.000031285 0.000004598 0.000022359 19 8 0.000012411 0.000006729 -0.000013685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031285 RMS 0.000008653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098049 RMS 0.000012897 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06280 0.00204 0.00878 0.01049 0.01165 Eigenvalues --- 0.01636 0.01776 0.01908 0.01982 0.02073 Eigenvalues --- 0.02491 0.02911 0.04068 0.04402 0.04543 Eigenvalues --- 0.05101 0.06860 0.07852 0.08070 0.08542 Eigenvalues --- 0.08600 0.10216 0.10486 0.10701 0.10823 Eigenvalues --- 0.10943 0.13839 0.14386 0.14925 0.15788 Eigenvalues --- 0.18119 0.19184 0.26062 0.26330 0.26856 Eigenvalues --- 0.26899 0.27206 0.27938 0.28003 0.28083 Eigenvalues --- 0.30435 0.37054 0.37700 0.39184 0.45625 Eigenvalues --- 0.50240 0.58557 0.58906 0.68651 0.75495 Eigenvalues --- 0.76935 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D11 1 -0.77160 -0.20706 0.20139 -0.19018 0.16914 R18 D37 D30 R2 D4 1 0.16701 0.15710 -0.15572 -0.13272 -0.12971 RFO step: Lambda0=2.515048662D-09 Lambda=-1.24046617D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095101 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63212 0.00000 0.00000 0.00002 0.00002 2.63214 R2 2.66457 -0.00001 0.00000 -0.00004 -0.00004 2.66453 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81134 -0.00001 0.00000 -0.00001 -0.00001 2.81133 R5 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R6 3.62422 0.00002 0.00000 0.00001 0.00001 3.62422 R7 2.80997 -0.00001 0.00000 0.00000 0.00000 2.80997 R8 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R9 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R10 2.53484 0.00000 0.00000 -0.00001 -0.00001 2.53484 R11 2.62149 0.00000 0.00000 0.00003 0.00003 2.62152 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04098 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.78071 0.00004 0.00000 0.00007 0.00007 2.78078 R19 2.69531 0.00001 0.00000 0.00002 0.00002 2.69534 A1 2.05871 -0.00001 0.00000 0.00001 0.00001 2.05872 A2 2.11117 0.00000 0.00000 -0.00001 -0.00001 2.11117 A3 2.10174 0.00000 0.00000 0.00002 0.00002 2.10175 A4 2.08631 0.00001 0.00000 0.00015 0.00015 2.08646 A5 2.11147 -0.00001 0.00000 -0.00012 -0.00012 2.11135 A6 1.67343 -0.00001 0.00000 0.00000 0.00000 1.67343 A7 2.04586 -0.00001 0.00000 -0.00006 -0.00006 2.04580 A8 1.63279 0.00001 0.00000 -0.00044 -0.00044 1.63235 A9 1.66783 0.00001 0.00000 0.00055 0.00055 1.66838 A10 2.01008 0.00000 0.00000 -0.00002 -0.00002 2.01006 A11 2.10672 0.00000 0.00000 0.00003 0.00003 2.10675 A12 2.16631 0.00000 0.00000 -0.00001 -0.00001 2.16630 A13 2.01144 -0.00001 0.00000 -0.00001 -0.00001 2.01143 A14 2.15275 0.00000 0.00000 0.00002 0.00002 2.15277 A15 2.11888 0.00000 0.00000 -0.00001 -0.00001 2.11887 A16 2.08803 0.00001 0.00000 -0.00007 -0.00007 2.08796 A17 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A18 2.10212 -0.00001 0.00000 0.00001 0.00001 2.10213 A19 2.08934 -0.00001 0.00000 -0.00005 -0.00005 2.08929 A20 2.08352 0.00000 0.00000 0.00004 0.00004 2.08356 A21 2.10312 0.00000 0.00000 0.00001 0.00001 2.10313 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97356 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09557 0.00010 0.00000 0.00026 0.00026 2.09583 A29 2.28121 -0.00001 0.00000 -0.00013 -0.00013 2.28108 D1 -0.53197 0.00000 0.00000 0.00011 0.00011 -0.53186 D2 2.91628 0.00001 0.00000 0.00024 0.00024 2.91653 D3 1.16914 0.00000 0.00000 -0.00038 -0.00038 1.16876 D4 2.77181 0.00000 0.00000 -0.00005 -0.00005 2.77175 D5 -0.06313 0.00000 0.00000 0.00008 0.00008 -0.06304 D6 -1.81027 0.00000 0.00000 -0.00054 -0.00054 -1.81081 D7 0.02208 0.00001 0.00000 0.00025 0.00025 0.02233 D8 -2.99147 0.00000 0.00000 0.00019 0.00019 -2.99128 D9 3.00240 0.00001 0.00000 0.00041 0.00041 3.00281 D10 -0.01115 0.00000 0.00000 0.00035 0.00035 -0.01080 D11 0.51288 0.00000 0.00000 -0.00091 -0.00091 0.51197 D12 -2.61638 0.00000 0.00000 -0.00109 -0.00109 -2.61747 D13 -2.92403 -0.00001 0.00000 -0.00105 -0.00105 -2.92508 D14 0.22989 -0.00001 0.00000 -0.00123 -0.00123 0.22866 D15 -1.21168 0.00000 0.00000 -0.00067 -0.00067 -1.21235 D16 1.94224 0.00001 0.00000 -0.00085 -0.00085 1.94139 D17 -1.12065 0.00000 0.00000 0.00029 0.00029 -1.12036 D18 0.97714 0.00001 0.00000 0.00037 0.00037 0.97751 D19 3.03324 0.00000 0.00000 0.00032 0.00032 3.03356 D20 -0.01415 0.00001 0.00000 0.00126 0.00126 -0.01290 D21 -3.13986 0.00001 0.00000 0.00144 0.00144 -3.13843 D22 3.11463 0.00000 0.00000 0.00144 0.00144 3.11608 D23 -0.01107 0.00000 0.00000 0.00163 0.00163 -0.00945 D24 -0.02167 0.00000 0.00000 0.00016 0.00016 -0.02152 D25 3.12198 0.00000 0.00000 0.00021 0.00021 3.12218 D26 3.13340 0.00000 0.00000 -0.00004 -0.00004 3.13336 D27 -0.00614 0.00000 0.00000 0.00001 0.00001 -0.00613 D28 -0.47540 0.00000 0.00000 -0.00094 -0.00094 -0.47634 D29 3.04106 -0.00001 0.00000 -0.00076 -0.00076 3.04030 D30 2.65065 0.00000 0.00000 -0.00112 -0.00112 2.64953 D31 -0.11608 -0.00001 0.00000 -0.00094 -0.00094 -0.11702 D32 -0.00747 0.00000 0.00000 -0.00003 -0.00003 -0.00750 D33 -3.13870 0.00000 0.00000 -0.00005 -0.00005 -3.13875 D34 -3.13223 0.00000 0.00000 0.00017 0.00017 -3.13207 D35 0.01972 0.00000 0.00000 0.00014 0.00014 0.01986 D36 0.49149 0.00000 0.00000 0.00014 0.00014 0.49163 D37 -2.77961 0.00000 0.00000 0.00020 0.00020 -2.77940 D38 -3.04087 0.00000 0.00000 -0.00005 -0.00005 -3.04092 D39 -0.02878 0.00000 0.00000 0.00001 0.00001 -0.02877 D40 -1.84438 -0.00003 0.00000 -0.00058 -0.00058 -1.84496 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002724 0.001800 NO RMS Displacement 0.000951 0.001200 YES Predicted change in Energy=-6.076577D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566645 -2.032469 0.533232 2 6 0 -0.988951 -1.314854 -0.583356 3 6 0 -1.403569 0.105508 -0.428807 4 6 0 -0.735664 0.842558 0.676522 5 6 0 0.229611 0.050676 1.470136 6 6 0 0.068903 -1.323378 1.573136 7 1 0 -0.585135 -3.116733 0.539322 8 1 0 -1.292867 -1.826965 -1.498351 9 1 0 0.800714 0.597959 2.220728 10 1 0 0.533907 -1.875243 2.390594 11 6 0 -0.988621 2.128105 0.964052 12 1 0 -1.691099 2.737433 0.415616 13 6 0 -2.327043 0.640796 -1.238879 14 1 0 -2.800950 0.097927 -2.044144 15 1 0 -0.501175 2.663432 1.765487 16 1 0 -2.673250 1.661983 -1.154661 17 8 0 0.768793 -0.858238 -1.199808 18 16 0 1.636990 0.002837 -0.381166 19 8 0 2.010120 1.369922 -0.543087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392869 0.000000 3 C 2.489359 1.487690 0.000000 4 C 2.883553 2.511149 1.486975 0.000000 5 C 2.418947 2.750709 2.505249 1.479410 0.000000 6 C 1.410011 2.401996 2.866647 2.478411 1.387249 7 H 1.084439 2.161075 3.462651 3.964526 3.400399 8 H 2.167247 1.091713 2.211477 3.488108 3.828236 9 H 3.411226 3.837270 3.481581 2.191998 1.090442 10 H 2.164654 3.387848 3.953001 3.454894 2.156155 11 C 4.204051 3.774710 2.490610 1.341377 2.460878 12 H 4.902061 4.232255 2.778985 2.138103 3.466959 13 C 3.658651 2.458611 1.339983 2.498391 3.771404 14 H 4.021638 2.722717 2.135894 3.495984 4.640765 15 H 4.855329 4.645616 3.488871 2.134576 2.729061 16 H 4.575560 3.467681 2.135783 2.789073 4.232313 17 O 2.483070 1.917856 2.498480 2.945626 2.871488 18 S 3.136016 2.944954 3.042665 2.730077 2.326010 19 O 4.401640 4.025428 3.642125 3.050391 2.993941 6 7 8 9 10 6 C 0.000000 7 H 2.170867 0.000000 8 H 3.397359 2.513264 0.000000 9 H 2.155564 4.306581 4.908654 0.000000 10 H 1.090423 2.494145 4.296897 2.493345 0.000000 11 C 3.660884 5.277455 4.668894 2.668764 4.514411 12 H 4.574674 5.959004 4.965440 3.747654 5.488896 13 C 4.184013 4.507247 2.688251 4.664073 5.261993 14 H 4.831240 4.681685 2.505478 5.604564 5.889106 15 H 4.031952 5.909386 5.607413 2.483614 4.696991 16 H 4.885966 5.483241 3.767804 4.959216 5.946988 17 O 2.897485 3.155708 2.297389 3.717740 3.739045 18 S 2.834967 3.939144 3.630473 2.797030 3.525143 19 O 3.937078 5.295001 4.694927 3.114042 4.617011 11 12 13 14 15 11 C 0.000000 12 H 1.079601 0.000000 13 C 2.975965 2.745481 0.000000 14 H 4.056526 3.774808 1.080623 0.000000 15 H 1.080035 1.800985 4.055991 5.136542 0.000000 16 H 2.746669 2.141724 1.081561 1.803818 3.774662 17 O 4.085222 4.646452 3.439888 3.790807 4.775767 18 S 3.635960 4.380531 4.105633 4.740237 4.032199 19 O 3.440749 4.060569 4.452722 5.197839 3.648188 16 17 18 19 16 H 0.000000 17 O 4.266288 0.000000 18 S 4.682865 1.471527 0.000000 19 O 4.732154 2.633795 1.426312 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394738 -2.055708 0.577473 2 6 0 -0.904004 -1.391567 -0.535922 3 6 0 -1.419759 -0.003796 -0.389944 4 6 0 -0.775891 0.800625 0.682173 5 6 0 0.270260 0.097466 1.456635 6 6 0 0.216989 -1.282742 1.585662 7 1 0 -0.331112 -3.138030 0.600698 8 1 0 -1.196250 -1.941068 -1.432849 9 1 0 0.821117 0.699174 2.180215 10 1 0 0.747139 -1.783695 2.396223 11 6 0 -1.116272 2.068448 0.957958 12 1 0 -1.879210 2.613624 0.422936 13 6 0 -2.405377 0.446378 -1.178269 14 1 0 -2.861368 -0.144604 -1.959651 15 1 0 -0.646334 2.652859 1.735196 16 1 0 -2.824961 1.440051 -1.098663 17 8 0 0.794549 -0.815353 -1.214943 18 16 0 1.619902 0.122694 -0.437607 19 8 0 1.883612 1.510846 -0.632178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954927 1.1016544 0.9364583 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 349.5557521454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\3_Exo_TS_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 0.000118 -0.000249 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540136953E-02 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0003 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 0.000005214 -0.000001844 0.000004079 2 6 -0.000000308 0.000003476 -0.000004853 3 6 0.000000608 0.000000747 -0.000000597 4 6 -0.000002114 0.000001363 -0.000000899 5 6 0.000001337 0.000007499 0.000000839 6 6 0.000000539 -0.000008202 -0.000002794 7 1 -0.000000643 -0.000000108 0.000000431 8 1 -0.000001431 0.000000008 -0.000000004 9 1 -0.000000433 0.000000308 0.000001594 10 1 -0.000000640 -0.000000050 0.000000256 11 6 0.000000259 -0.000000298 0.000000018 12 1 0.000000075 0.000000113 -0.000000178 13 6 -0.000000348 -0.000000466 0.000000354 14 1 0.000000028 0.000000014 -0.000000020 15 1 0.000000037 -0.000000020 0.000000019 16 1 0.000000035 0.000000064 -0.000000105 17 8 -0.000006079 -0.000005657 -0.000002108 18 16 0.000003647 0.000001438 0.000003855 19 8 0.000000217 0.000001614 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008202 RMS 0.000002437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007862 RMS 0.000001506 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06263 0.00216 0.00917 0.01065 0.01177 Eigenvalues --- 0.01651 0.01808 0.01914 0.01984 0.02068 Eigenvalues --- 0.02528 0.02925 0.04041 0.04399 0.04542 Eigenvalues --- 0.05057 0.06875 0.07853 0.08129 0.08543 Eigenvalues --- 0.08600 0.10213 0.10486 0.10701 0.10823 Eigenvalues --- 0.10943 0.13848 0.14385 0.14925 0.15801 Eigenvalues --- 0.18133 0.19243 0.26062 0.26333 0.26856 Eigenvalues --- 0.26899 0.27203 0.27938 0.28004 0.28084 Eigenvalues --- 0.30535 0.37061 0.37696 0.39188 0.45623 Eigenvalues --- 0.50277 0.58585 0.59030 0.68663 0.75495 Eigenvalues --- 0.76935 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R18 1 -0.77301 -0.21051 0.20362 -0.18667 0.16789 D11 D37 D30 R2 R1 1 0.16438 0.15572 -0.15567 -0.13328 0.12564 RFO step: Lambda0=3.328737563D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R2 2.66453 0.00000 0.00000 0.00000 0.00000 2.66454 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62422 0.00000 0.00000 0.00000 0.00000 3.62422 R7 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R8 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R10 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R11 2.62152 0.00001 0.00000 0.00000 0.00000 2.62153 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.78078 0.00001 0.00000 0.00001 0.00001 2.78079 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A2 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A3 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A4 2.08646 0.00000 0.00000 0.00001 0.00001 2.08647 A5 2.11135 0.00000 0.00000 0.00000 0.00000 2.11135 A6 1.67343 0.00000 0.00000 -0.00005 -0.00005 1.67338 A7 2.04580 0.00000 0.00000 -0.00001 -0.00001 2.04579 A8 1.63235 0.00000 0.00000 0.00002 0.00002 1.63237 A9 1.66838 0.00000 0.00000 0.00003 0.00003 1.66841 A10 2.01006 0.00000 0.00000 0.00001 0.00001 2.01007 A11 2.10675 0.00000 0.00000 -0.00001 -0.00001 2.10675 A12 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A13 2.01143 0.00000 0.00000 0.00000 0.00000 2.01143 A14 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A15 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A16 2.08796 0.00000 0.00000 0.00002 0.00002 2.08798 A17 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A18 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A19 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A20 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A21 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09583 0.00000 0.00000 0.00001 0.00001 2.09584 A29 2.28108 0.00000 0.00000 0.00000 0.00000 2.28108 D1 -0.53186 0.00000 0.00000 0.00005 0.00005 -0.53181 D2 2.91653 0.00000 0.00000 0.00004 0.00004 2.91657 D3 1.16876 0.00000 0.00000 0.00004 0.00004 1.16880 D4 2.77175 0.00000 0.00000 0.00004 0.00004 2.77179 D5 -0.06304 0.00000 0.00000 0.00003 0.00003 -0.06301 D6 -1.81081 0.00000 0.00000 0.00003 0.00003 -1.81078 D7 0.02233 0.00000 0.00000 0.00001 0.00001 0.02234 D8 -2.99128 0.00000 0.00000 -0.00002 -0.00002 -2.99130 D9 3.00281 0.00000 0.00000 0.00003 0.00003 3.00283 D10 -0.01080 0.00000 0.00000 -0.00001 -0.00001 -0.01081 D11 0.51197 0.00000 0.00000 -0.00005 -0.00005 0.51193 D12 -2.61747 0.00000 0.00000 -0.00005 -0.00005 -2.61752 D13 -2.92508 0.00000 0.00000 -0.00004 -0.00004 -2.92512 D14 0.22866 0.00000 0.00000 -0.00004 -0.00004 0.22861 D15 -1.21235 0.00000 0.00000 0.00000 0.00000 -1.21235 D16 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 D17 -1.12036 0.00000 0.00000 -0.00005 -0.00005 -1.12041 D18 0.97751 0.00000 0.00000 -0.00004 -0.00004 0.97747 D19 3.03356 0.00000 0.00000 -0.00004 -0.00004 3.03351 D20 -0.01290 0.00000 0.00000 -0.00001 -0.00001 -0.01291 D21 -3.13843 0.00000 0.00000 -0.00003 -0.00003 -3.13845 D22 3.11608 0.00000 0.00000 -0.00001 -0.00001 3.11607 D23 -0.00945 0.00000 0.00000 -0.00002 -0.00002 -0.00947 D24 -0.02152 0.00000 0.00000 0.00000 0.00000 -0.02151 D25 3.12218 0.00000 0.00000 0.00000 0.00000 3.12219 D26 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D27 -0.00613 0.00000 0.00000 0.00000 0.00000 -0.00613 D28 -0.47634 0.00000 0.00000 0.00007 0.00007 -0.47627 D29 3.04030 0.00000 0.00000 0.00003 0.00003 3.04033 D30 2.64953 0.00000 0.00000 0.00009 0.00009 2.64961 D31 -0.11702 0.00000 0.00000 0.00005 0.00005 -0.11697 D32 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 D33 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D34 -3.13207 0.00000 0.00000 -0.00001 -0.00001 -3.13208 D35 0.01986 0.00000 0.00000 -0.00001 -0.00001 0.01985 D36 0.49163 0.00000 0.00000 -0.00008 -0.00008 0.49155 D37 -2.77940 0.00000 0.00000 -0.00004 -0.00004 -2.77945 D38 -3.04092 0.00000 0.00000 -0.00003 -0.00003 -3.04095 D39 -0.02877 0.00000 0.00000 0.00000 0.00000 -0.02877 D40 -1.84496 0.00000 0.00000 0.00005 0.00005 -1.84490 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000125 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-4.679482D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9179 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,13) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0904 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0796 -DE/DX = 0.0 ! ! R15 R(11,15) 1.08 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0806 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0816 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9558 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.9611 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.4217 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5452 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.9712 -DE/DX = 0.0 ! ! A6 A(1,2,17) 95.8805 -DE/DX = 0.0 ! ! A7 A(3,2,8) 117.2158 -DE/DX = 0.0 ! ! A8 A(3,2,17) 93.5266 -DE/DX = 0.0 ! ! A9 A(8,2,17) 95.5912 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.1682 -DE/DX = 0.0 ! ! A11 A(2,3,13) 120.708 -DE/DX = 0.0 ! ! A12 A(4,3,13) 124.1198 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2464 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3447 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4024 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6315 -DE/DX = 0.0 ! ! A17 A(4,5,9) 116.2525 -DE/DX = 0.0 ! ! A18 A(6,5,9) 120.4431 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7075 -DE/DX = 0.0 ! ! A20 A(1,6,10) 119.3794 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.5006 -DE/DX = 0.0 ! ! A22 A(4,11,12) 123.6917 -DE/DX = 0.0 ! ! A23 A(4,11,15) 123.2968 -DE/DX = 0.0 ! ! A24 A(12,11,15) 113.0091 -DE/DX = 0.0 ! ! A25 A(3,13,14) 123.5075 -DE/DX = 0.0 ! ! A26 A(3,13,16) 123.4153 -DE/DX = 0.0 ! ! A27 A(14,13,16) 113.0771 -DE/DX = 0.0 ! ! A28 A(2,17,18) 120.0822 -DE/DX = 0.0 ! ! A29 A(17,18,19) 130.6963 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.4735 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.1046 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 66.965 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 158.8099 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -3.6121 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) -103.7517 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.2794 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -171.3877 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 172.0483 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -0.6189 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 29.3339 -DE/DX = 0.0 ! ! D12 D(1,2,3,13) -149.9701 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -167.5949 -DE/DX = 0.0 ! ! D14 D(8,2,3,13) 13.101 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -69.4625 -DE/DX = 0.0 ! ! D16 D(17,2,3,13) 111.2335 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) -64.1921 -DE/DX = 0.0 ! ! D18 D(3,2,17,18) 56.007 -DE/DX = 0.0 ! ! D19 D(8,2,17,18) 173.8102 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.739 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -179.8185 -DE/DX = 0.0 ! ! D22 D(13,3,4,5) 178.5382 -DE/DX = 0.0 ! ! D23 D(13,3,4,11) -0.5413 -DE/DX = 0.0 ! ! D24 D(2,3,13,14) -1.2328 -DE/DX = 0.0 ! ! D25 D(2,3,13,16) 178.888 -DE/DX = 0.0 ! ! D26 D(4,3,13,14) 179.5281 -DE/DX = 0.0 ! ! D27 D(4,3,13,16) -0.3511 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -27.2925 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) 174.1964 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 151.8066 -DE/DX = 0.0 ! ! D31 D(11,4,5,9) -6.7045 -DE/DX = 0.0 ! ! D32 D(3,4,11,12) -0.4296 -DE/DX = 0.0 ! ! D33 D(3,4,11,15) -179.8374 -DE/DX = 0.0 ! ! D34 D(5,4,11,12) -179.4541 -DE/DX = 0.0 ! ! D35 D(5,4,11,15) 1.1381 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 28.1683 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) -159.2481 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) -174.2318 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) -1.6483 -DE/DX = 0.0 ! ! D40 D(2,17,18,19) -105.7082 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566645 -2.032469 0.533232 2 6 0 -0.988951 -1.314854 -0.583356 3 6 0 -1.403569 0.105508 -0.428807 4 6 0 -0.735664 0.842558 0.676522 5 6 0 0.229611 0.050676 1.470136 6 6 0 0.068903 -1.323378 1.573136 7 1 0 -0.585135 -3.116733 0.539322 8 1 0 -1.292867 -1.826965 -1.498351 9 1 0 0.800714 0.597959 2.220728 10 1 0 0.533907 -1.875243 2.390594 11 6 0 -0.988621 2.128105 0.964052 12 1 0 -1.691099 2.737433 0.415616 13 6 0 -2.327043 0.640796 -1.238879 14 1 0 -2.800950 0.097927 -2.044144 15 1 0 -0.501175 2.663432 1.765487 16 1 0 -2.673250 1.661983 -1.154661 17 8 0 0.768793 -0.858238 -1.199808 18 16 0 1.636990 0.002837 -0.381166 19 8 0 2.010120 1.369922 -0.543087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392869 0.000000 3 C 2.489359 1.487690 0.000000 4 C 2.883553 2.511149 1.486975 0.000000 5 C 2.418947 2.750709 2.505249 1.479410 0.000000 6 C 1.410011 2.401996 2.866647 2.478411 1.387249 7 H 1.084439 2.161075 3.462651 3.964526 3.400399 8 H 2.167247 1.091713 2.211477 3.488108 3.828236 9 H 3.411226 3.837270 3.481581 2.191998 1.090442 10 H 2.164654 3.387848 3.953001 3.454894 2.156155 11 C 4.204051 3.774710 2.490610 1.341377 2.460878 12 H 4.902061 4.232255 2.778985 2.138103 3.466959 13 C 3.658651 2.458611 1.339983 2.498391 3.771404 14 H 4.021638 2.722717 2.135894 3.495984 4.640765 15 H 4.855329 4.645616 3.488871 2.134576 2.729061 16 H 4.575560 3.467681 2.135783 2.789073 4.232313 17 O 2.483070 1.917856 2.498480 2.945626 2.871488 18 S 3.136016 2.944954 3.042665 2.730077 2.326010 19 O 4.401640 4.025428 3.642125 3.050391 2.993941 6 7 8 9 10 6 C 0.000000 7 H 2.170867 0.000000 8 H 3.397359 2.513264 0.000000 9 H 2.155564 4.306581 4.908654 0.000000 10 H 1.090423 2.494145 4.296897 2.493345 0.000000 11 C 3.660884 5.277455 4.668894 2.668764 4.514411 12 H 4.574674 5.959004 4.965440 3.747654 5.488896 13 C 4.184013 4.507247 2.688251 4.664073 5.261993 14 H 4.831240 4.681685 2.505478 5.604564 5.889106 15 H 4.031952 5.909386 5.607413 2.483614 4.696991 16 H 4.885966 5.483241 3.767804 4.959216 5.946988 17 O 2.897485 3.155708 2.297389 3.717740 3.739045 18 S 2.834967 3.939144 3.630473 2.797030 3.525143 19 O 3.937078 5.295001 4.694927 3.114042 4.617011 11 12 13 14 15 11 C 0.000000 12 H 1.079601 0.000000 13 C 2.975965 2.745481 0.000000 14 H 4.056526 3.774808 1.080623 0.000000 15 H 1.080035 1.800985 4.055991 5.136542 0.000000 16 H 2.746669 2.141724 1.081561 1.803818 3.774662 17 O 4.085222 4.646452 3.439888 3.790807 4.775767 18 S 3.635960 4.380531 4.105633 4.740237 4.032199 19 O 3.440749 4.060569 4.452722 5.197839 3.648188 16 17 18 19 16 H 0.000000 17 O 4.266288 0.000000 18 S 4.682865 1.471527 0.000000 19 O 4.732154 2.633795 1.426312 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394738 -2.055708 0.577473 2 6 0 -0.904004 -1.391567 -0.535922 3 6 0 -1.419759 -0.003796 -0.389944 4 6 0 -0.775891 0.800625 0.682173 5 6 0 0.270260 0.097466 1.456635 6 6 0 0.216989 -1.282742 1.585662 7 1 0 -0.331112 -3.138030 0.600698 8 1 0 -1.196250 -1.941068 -1.432849 9 1 0 0.821117 0.699174 2.180215 10 1 0 0.747139 -1.783695 2.396223 11 6 0 -1.116272 2.068448 0.957958 12 1 0 -1.879210 2.613624 0.422936 13 6 0 -2.405377 0.446378 -1.178269 14 1 0 -2.861368 -0.144604 -1.959651 15 1 0 -0.646334 2.652859 1.735196 16 1 0 -2.824961 1.440051 -1.098663 17 8 0 0.794549 -0.815353 -1.214943 18 16 0 1.619902 0.122694 -0.437607 19 8 0 1.883612 1.510846 -0.632178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954927 1.1016544 0.9364583 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.339796 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877242 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021843 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930430 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.345811 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005655 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.833274 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856824 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832233 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.863393 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.358008 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841049 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 4.319878 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843403 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838984 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838873 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.610835 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.830043 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612424 Mulliken charges: 1 1 C -0.339796 2 C 0.122758 3 C -0.021843 4 C 0.069570 5 C -0.345811 6 C -0.005655 7 H 0.166726 8 H 0.143176 9 H 0.167767 10 H 0.136607 11 C -0.358008 12 H 0.158951 13 C -0.319878 14 H 0.156597 15 H 0.161016 16 H 0.161127 17 O -0.610835 18 S 1.169957 19 O -0.612424 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173070 2 C 0.265934 3 C -0.021843 4 C 0.069570 5 C -0.178045 6 C 0.130952 11 C -0.038041 13 C -0.002154 17 O -0.610835 18 S 1.169957 19 O -0.612424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6159 Y= -1.0778 Z= 1.4843 Tot= 1.9350 N-N= 3.495557521454D+02 E-N=-6.274453104855D+02 KE=-3.453930259968D+01 1|1| IMPERIAL COLLEGE-CHWS-130|FTS|RPM6|ZDO|C8H8O2S1|OHC15|24-Jan-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-0.5666445076,-2.0324687866,0.5 332322707|C,-0.9889512504,-1.3148537595,-0.5833559476|C,-1.4035693026, 0.1055078417,-0.4288073791|C,-0.7356640509,0.8425575014,0.6765223175|C ,0.2296113606,0.0506764346,1.4701362586|C,0.0689031988,-1.3233775811,1 .5731362048|H,-0.5851351876,-3.1167334803,0.5393224115|H,-1.2928665519 ,-1.8269653854,-1.4983505086|H,0.8007138791,0.5979590227,2.2207277989| H,0.5339068215,-1.8752433045,2.390594445|C,-0.9886211613,2.1281049106, 0.9640524419|H,-1.6910990706,2.7374332608,0.4156156336|C,-2.3270430419 ,0.6407964465,-1.2388791895|H,-2.8009499465,0.0979273128,-2.0441436723 |H,-0.5011746112,2.6634319771,1.765486832|H,-2.6732503696,1.6619831601 ,-1.1546606811|O,0.7687925351,-0.8582384663,-1.1998076907|S,1.63698958 98,0.0028368958,-0.3811659321|O,2.0101196673,1.3699219997,-0.543086613 6||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=5.325e-009|RMS F=2.437e-006|Dipole=-0.2919235,-0.4133904,0.5687207|PG=C01 [X(C8H8O2S1 )]||@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 14:09:40 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\3_Exo_TS_TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5666445076,-2.0324687866,0.5332322707 C,0,-0.9889512504,-1.3148537595,-0.5833559476 C,0,-1.4035693026,0.1055078417,-0.4288073791 C,0,-0.7356640509,0.8425575014,0.6765223175 C,0,0.2296113606,0.0506764346,1.4701362586 C,0,0.0689031988,-1.3233775811,1.5731362048 H,0,-0.5851351876,-3.1167334803,0.5393224115 H,0,-1.2928665519,-1.8269653854,-1.4983505086 H,0,0.8007138791,0.5979590227,2.2207277989 H,0,0.5339068215,-1.8752433045,2.390594445 C,0,-0.9886211613,2.1281049106,0.9640524419 H,0,-1.6910990706,2.7374332608,0.4156156336 C,0,-2.3270430419,0.6407964465,-1.2388791895 H,0,-2.8009499465,0.0979273128,-2.0441436723 H,0,-0.5011746112,2.6634319771,1.765486832 H,0,-2.6732503696,1.6619831601,-1.1546606811 O,0,0.7687925351,-0.8582384663,-1.1998076907 S,0,1.6369895898,0.0028368958,-0.3811659321 O,0,2.0101196673,1.3699219997,-0.5430866136 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0844 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4877 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.9179 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.34 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4794 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3872 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0796 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.08 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0806 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9558 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.9611 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.4217 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5452 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.9712 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 95.8805 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 117.2158 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 93.5266 calculate D2E/DX2 analytically ! ! A9 A(8,2,17) 95.5912 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.1682 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 120.708 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 124.1198 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2464 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.3447 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.4024 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6315 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 116.2525 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 120.4431 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.7075 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 119.3794 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 120.5006 calculate D2E/DX2 analytically ! ! A22 A(4,11,12) 123.6917 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 123.2968 calculate D2E/DX2 analytically ! ! A24 A(12,11,15) 113.0091 calculate D2E/DX2 analytically ! ! A25 A(3,13,14) 123.5075 calculate D2E/DX2 analytically ! ! A26 A(3,13,16) 123.4153 calculate D2E/DX2 analytically ! ! A27 A(14,13,16) 113.0771 calculate D2E/DX2 analytically ! ! A28 A(2,17,18) 120.0822 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 130.6963 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -30.4735 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 167.1046 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 66.965 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 158.8099 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -3.6121 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,17) -103.7517 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.2794 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -171.3877 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 172.0483 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -0.6189 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 29.3339 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,13) -149.9701 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -167.5949 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,13) 13.101 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) -69.4625 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,13) 111.2335 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) -64.1921 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,18) 56.007 calculate D2E/DX2 analytically ! ! D19 D(8,2,17,18) 173.8102 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -0.739 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -179.8185 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,5) 178.5382 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,11) -0.5413 calculate D2E/DX2 analytically ! ! D24 D(2,3,13,14) -1.2328 calculate D2E/DX2 analytically ! ! D25 D(2,3,13,16) 178.888 calculate D2E/DX2 analytically ! ! D26 D(4,3,13,14) 179.5281 calculate D2E/DX2 analytically ! ! D27 D(4,3,13,16) -0.3511 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -27.2925 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) 174.1964 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) 151.8066 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,9) -6.7045 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,12) -0.4296 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,15) -179.8374 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,12) -179.4541 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,15) 1.1381 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 28.1683 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) -159.2481 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) -174.2318 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) -1.6483 calculate D2E/DX2 analytically ! ! D40 D(2,17,18,19) -105.7082 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566645 -2.032469 0.533232 2 6 0 -0.988951 -1.314854 -0.583356 3 6 0 -1.403569 0.105508 -0.428807 4 6 0 -0.735664 0.842558 0.676522 5 6 0 0.229611 0.050676 1.470136 6 6 0 0.068903 -1.323378 1.573136 7 1 0 -0.585135 -3.116733 0.539322 8 1 0 -1.292867 -1.826965 -1.498351 9 1 0 0.800714 0.597959 2.220728 10 1 0 0.533907 -1.875243 2.390594 11 6 0 -0.988621 2.128105 0.964052 12 1 0 -1.691099 2.737433 0.415616 13 6 0 -2.327043 0.640796 -1.238879 14 1 0 -2.800950 0.097927 -2.044144 15 1 0 -0.501175 2.663432 1.765487 16 1 0 -2.673250 1.661983 -1.154661 17 8 0 0.768793 -0.858238 -1.199808 18 16 0 1.636990 0.002837 -0.381166 19 8 0 2.010120 1.369922 -0.543087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392869 0.000000 3 C 2.489359 1.487690 0.000000 4 C 2.883553 2.511149 1.486975 0.000000 5 C 2.418947 2.750709 2.505249 1.479410 0.000000 6 C 1.410011 2.401996 2.866647 2.478411 1.387249 7 H 1.084439 2.161075 3.462651 3.964526 3.400399 8 H 2.167247 1.091713 2.211477 3.488108 3.828236 9 H 3.411226 3.837270 3.481581 2.191998 1.090442 10 H 2.164654 3.387848 3.953001 3.454894 2.156155 11 C 4.204051 3.774710 2.490610 1.341377 2.460878 12 H 4.902061 4.232255 2.778985 2.138103 3.466959 13 C 3.658651 2.458611 1.339983 2.498391 3.771404 14 H 4.021638 2.722717 2.135894 3.495984 4.640765 15 H 4.855329 4.645616 3.488871 2.134576 2.729061 16 H 4.575560 3.467681 2.135783 2.789073 4.232313 17 O 2.483070 1.917856 2.498480 2.945626 2.871488 18 S 3.136016 2.944954 3.042665 2.730077 2.326010 19 O 4.401640 4.025428 3.642125 3.050391 2.993941 6 7 8 9 10 6 C 0.000000 7 H 2.170867 0.000000 8 H 3.397359 2.513264 0.000000 9 H 2.155564 4.306581 4.908654 0.000000 10 H 1.090423 2.494145 4.296897 2.493345 0.000000 11 C 3.660884 5.277455 4.668894 2.668764 4.514411 12 H 4.574674 5.959004 4.965440 3.747654 5.488896 13 C 4.184013 4.507247 2.688251 4.664073 5.261993 14 H 4.831240 4.681685 2.505478 5.604564 5.889106 15 H 4.031952 5.909386 5.607413 2.483614 4.696991 16 H 4.885966 5.483241 3.767804 4.959216 5.946988 17 O 2.897485 3.155708 2.297389 3.717740 3.739045 18 S 2.834967 3.939144 3.630473 2.797030 3.525143 19 O 3.937078 5.295001 4.694927 3.114042 4.617011 11 12 13 14 15 11 C 0.000000 12 H 1.079601 0.000000 13 C 2.975965 2.745481 0.000000 14 H 4.056526 3.774808 1.080623 0.000000 15 H 1.080035 1.800985 4.055991 5.136542 0.000000 16 H 2.746669 2.141724 1.081561 1.803818 3.774662 17 O 4.085222 4.646452 3.439888 3.790807 4.775767 18 S 3.635960 4.380531 4.105633 4.740237 4.032199 19 O 3.440749 4.060569 4.452722 5.197839 3.648188 16 17 18 19 16 H 0.000000 17 O 4.266288 0.000000 18 S 4.682865 1.471527 0.000000 19 O 4.732154 2.633795 1.426312 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394738 -2.055708 0.577473 2 6 0 -0.904004 -1.391567 -0.535922 3 6 0 -1.419759 -0.003796 -0.389944 4 6 0 -0.775891 0.800625 0.682173 5 6 0 0.270260 0.097466 1.456635 6 6 0 0.216989 -1.282742 1.585662 7 1 0 -0.331112 -3.138030 0.600698 8 1 0 -1.196250 -1.941068 -1.432849 9 1 0 0.821117 0.699174 2.180215 10 1 0 0.747139 -1.783695 2.396223 11 6 0 -1.116272 2.068448 0.957958 12 1 0 -1.879210 2.613624 0.422936 13 6 0 -2.405377 0.446378 -1.178269 14 1 0 -2.861368 -0.144604 -1.959651 15 1 0 -0.646334 2.652859 1.735196 16 1 0 -2.824961 1.440051 -1.098663 17 8 0 0.794549 -0.815353 -1.214943 18 16 0 1.619902 0.122694 -0.437607 19 8 0 1.883612 1.510846 -0.632178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954927 1.1016544 0.9364583 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 349.5557521454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\3_Exo_TS_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540136669E-02 A.U. after 2 cycles NFock= 1 Conv=0.79D-09 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.339796 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877242 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021843 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930430 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.345811 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005654 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.833274 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856824 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832233 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.863393 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.358008 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841049 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 4.319878 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843403 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838984 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838873 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.610835 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.830043 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612424 Mulliken charges: 1 1 C -0.339796 2 C 0.122758 3 C -0.021843 4 C 0.069570 5 C -0.345811 6 C -0.005654 7 H 0.166726 8 H 0.143176 9 H 0.167767 10 H 0.136607 11 C -0.358008 12 H 0.158951 13 C -0.319878 14 H 0.156597 15 H 0.161016 16 H 0.161127 17 O -0.610835 18 S 1.169957 19 O -0.612424 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173070 2 C 0.265934 3 C -0.021843 4 C 0.069570 5 C -0.178045 6 C 0.130952 11 C -0.038041 13 C -0.002154 17 O -0.610835 18 S 1.169957 19 O -0.612424 APT charges: 1 1 C -0.749253 2 C 0.317523 3 C -0.021273 4 C 0.124526 5 C -0.604829 6 C 0.316045 7 H 0.217135 8 H 0.142617 9 H 0.180118 10 H 0.156110 11 C -0.441873 12 H 0.158399 13 C -0.384222 14 H 0.211954 15 H 0.213618 16 H 0.162701 17 O -0.518530 18 S 1.197312 19 O -0.678075 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.532118 2 C 0.460140 3 C -0.021273 4 C 0.124526 5 C -0.424712 6 C 0.472155 11 C -0.069856 13 C -0.009568 17 O -0.518530 18 S 1.197312 19 O -0.678075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6159 Y= -1.0778 Z= 1.4843 Tot= 1.9350 N-N= 3.495557521454D+02 E-N=-6.274453104948D+02 KE=-3.453930259825D+01 Exact polarizability: 93.857 11.212 130.080 19.078 6.223 92.204 Approx polarizability: 69.757 17.923 123.293 17.781 5.507 75.218 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 --- -482.8523 -1.4442 -1.1600 -0.0563 0.0502 0.4474 Low frequencies --- 1.8014 53.3874 97.6043 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9102071 14.0324326 46.6147039 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 -- -482.8523 53.3874 97.6043 Red. masses -- 9.3139 4.0847 6.4754 Frc consts -- 1.2794 0.0069 0.0363 IR Inten -- 36.8349 0.2385 1.9950 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.07 -0.02 0.01 0.07 -0.05 -0.06 -0.03 2 6 0.45 0.19 -0.24 -0.02 0.00 0.06 0.02 -0.01 -0.03 3 6 0.02 0.04 -0.02 0.07 0.04 -0.02 0.06 0.00 0.00 4 6 0.01 0.02 0.00 -0.01 -0.01 0.07 0.11 -0.02 -0.01 5 6 0.24 0.05 -0.29 0.05 0.01 0.01 -0.02 -0.11 0.07 6 6 -0.02 -0.07 -0.05 0.04 0.01 0.03 -0.07 -0.11 0.02 7 1 -0.28 0.01 0.07 -0.07 0.01 0.10 -0.07 -0.07 -0.07 8 1 0.31 0.08 -0.14 -0.06 -0.03 0.08 0.03 0.03 -0.06 9 1 0.11 -0.02 -0.13 0.08 0.02 -0.03 -0.04 -0.16 0.13 10 1 -0.22 0.06 0.16 0.07 0.02 0.01 -0.13 -0.16 0.03 11 6 -0.01 0.00 0.02 -0.15 -0.08 0.21 0.32 0.06 -0.14 12 1 -0.05 -0.01 0.06 -0.21 -0.10 0.28 0.45 0.16 -0.24 13 6 -0.02 -0.02 0.01 0.25 0.14 -0.19 0.07 0.05 0.02 14 1 0.03 0.00 -0.03 0.32 0.17 -0.25 0.04 0.07 0.01 15 1 0.01 0.01 0.00 -0.21 -0.12 0.28 0.38 0.05 -0.17 16 1 -0.11 -0.06 0.09 0.35 0.19 -0.28 0.10 0.06 0.04 17 8 -0.36 -0.13 0.14 0.00 -0.09 0.02 0.10 -0.09 0.08 18 16 -0.07 -0.02 0.13 -0.02 -0.01 -0.04 -0.03 0.06 0.05 19 8 -0.04 -0.01 -0.01 -0.13 0.00 -0.14 -0.41 0.12 -0.07 4 5 6 A A A Frequencies -- 146.6845 181.2569 222.1898 Red. masses -- 6.8148 10.3133 5.5512 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2154 0.3191 14.9176 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 0.10 0.03 0.12 -0.01 0.22 0.05 -0.09 2 6 -0.04 -0.09 0.12 -0.04 0.06 0.00 0.22 0.10 -0.07 3 6 0.01 -0.07 0.03 -0.01 0.07 -0.04 0.08 0.05 0.04 4 6 0.04 -0.04 -0.01 0.02 0.10 -0.08 -0.06 0.05 0.12 5 6 0.06 -0.01 0.00 0.11 0.14 -0.15 -0.22 0.03 0.28 6 6 0.12 -0.01 0.04 0.12 0.16 -0.09 -0.03 0.02 0.09 7 1 0.10 -0.04 0.13 0.04 0.12 0.03 0.38 0.06 -0.21 8 1 -0.12 -0.16 0.19 -0.07 0.04 0.02 0.19 0.12 -0.08 9 1 0.07 0.03 -0.04 0.18 0.20 -0.24 -0.30 0.02 0.34 10 1 0.18 0.04 0.03 0.20 0.18 -0.12 -0.07 0.00 0.10 11 6 0.14 0.02 -0.13 -0.12 0.04 0.03 -0.03 0.10 -0.01 12 1 0.16 0.01 -0.17 -0.23 -0.02 0.13 0.11 0.12 -0.20 13 6 0.20 0.00 -0.17 -0.11 0.03 0.06 0.06 0.00 0.04 14 1 0.24 -0.01 -0.18 -0.18 0.00 0.12 0.17 0.02 -0.03 15 1 0.21 0.07 -0.21 -0.11 0.05 0.02 -0.15 0.11 0.04 16 1 0.32 0.06 -0.32 -0.13 0.02 0.09 -0.07 -0.06 0.13 17 8 -0.25 0.14 -0.13 0.14 -0.14 -0.12 -0.04 -0.03 -0.16 18 16 -0.14 0.01 -0.08 0.14 -0.21 -0.03 -0.05 -0.10 -0.05 19 8 0.00 0.03 0.33 -0.39 -0.03 0.39 -0.05 -0.11 -0.04 7 8 9 A A A Frequencies -- 252.8180 296.5605 327.8729 Red. masses -- 4.6263 11.4261 3.0697 Frc consts -- 0.1742 0.5921 0.1944 IR Inten -- 13.9069 40.6021 16.2500 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 0.02 0.03 -0.03 2 6 -0.13 0.00 0.03 -0.01 0.00 0.05 -0.03 0.03 0.01 3 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 -0.01 0.05 -0.02 4 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 -0.02 0.06 -0.02 5 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 -0.01 0.03 -0.04 6 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 0.02 0.04 -0.03 7 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 0.06 0.03 -0.04 8 1 -0.21 0.01 0.05 0.11 0.00 0.01 -0.04 0.03 0.02 9 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 0.03 -0.04 10 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 0.05 0.05 -0.04 11 6 0.00 0.04 -0.10 0.04 -0.03 0.06 0.16 0.06 0.19 12 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 0.20 0.27 0.37 13 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 -0.04 -0.19 -0.12 14 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 0.10 -0.40 -0.06 15 1 0.07 0.11 -0.20 0.10 -0.06 0.04 0.32 -0.15 0.26 16 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 -0.21 -0.25 -0.31 17 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 0.08 -0.03 -0.07 18 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 -0.09 0.00 0.06 19 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 0.02 -0.03 -0.01 10 11 12 A A A Frequencies -- 335.0017 401.4608 427.4581 Red. masses -- 7.2828 2.5835 3.0201 Frc consts -- 0.4816 0.2453 0.3251 IR Inten -- 72.0994 0.0322 2.6811 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.16 0.02 0.00 -0.05 -0.01 0.03 2 6 -0.01 -0.09 -0.01 0.02 -0.06 0.00 0.05 0.02 -0.01 3 6 0.15 -0.04 -0.07 -0.11 -0.08 -0.06 -0.14 -0.07 0.18 4 6 0.16 0.00 -0.11 -0.06 -0.07 -0.11 -0.17 -0.04 0.16 5 6 0.15 0.03 -0.06 -0.04 0.03 -0.05 0.05 0.00 -0.10 6 6 -0.04 0.05 0.06 -0.08 0.06 0.12 -0.06 0.00 0.01 7 1 0.00 0.02 0.12 0.40 0.03 -0.05 -0.10 -0.02 0.05 8 1 0.01 -0.11 0.01 0.07 -0.12 0.03 0.16 0.08 -0.08 9 1 0.15 0.05 -0.07 -0.09 0.11 -0.07 0.17 0.00 -0.19 10 1 -0.19 0.05 0.16 -0.27 0.14 0.28 -0.11 0.02 0.05 11 6 -0.08 -0.08 -0.06 0.10 -0.07 0.07 0.01 0.05 -0.04 12 1 -0.17 -0.21 -0.08 0.07 0.10 0.30 -0.17 -0.05 0.12 13 6 0.03 0.11 0.16 -0.06 0.13 -0.02 0.06 0.02 -0.01 14 1 -0.26 0.23 0.25 -0.21 0.30 -0.05 0.38 0.19 -0.32 15 1 -0.24 -0.02 -0.02 0.32 -0.24 0.07 0.36 0.24 -0.39 16 1 0.21 0.19 0.31 0.15 0.21 0.11 -0.09 -0.05 0.14 17 8 0.16 0.08 -0.30 -0.01 -0.01 0.02 0.12 -0.02 -0.12 18 16 -0.21 -0.01 0.19 0.02 0.00 -0.02 0.00 0.01 0.00 19 8 0.01 -0.08 -0.07 0.00 0.01 0.01 0.02 0.01 0.00 13 14 15 A A A Frequencies -- 455.3202 490.9797 550.0947 Red. masses -- 2.7441 3.6162 3.3715 Frc consts -- 0.3352 0.5136 0.6011 IR Inten -- 7.1852 3.2493 3.2698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 0.12 0.06 0.17 -0.05 0.06 -0.12 0.10 2 6 0.08 0.04 -0.03 -0.07 0.17 0.01 0.08 0.10 0.17 3 6 -0.02 0.00 -0.13 -0.12 0.12 0.01 -0.07 0.10 -0.01 4 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 -0.06 0.06 -0.01 5 6 -0.05 0.00 0.08 0.16 -0.06 0.09 -0.06 -0.14 -0.14 6 6 0.17 0.01 0.02 0.00 -0.05 0.15 0.04 -0.17 0.09 7 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 -0.13 -0.07 8 1 0.16 -0.07 0.01 -0.09 0.14 0.03 0.10 0.10 0.16 9 1 -0.08 0.10 0.02 0.16 -0.03 0.05 -0.02 -0.13 -0.17 10 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 0.08 -0.03 0.13 11 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 -0.05 0.07 -0.02 12 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 0.23 0.20 -0.30 13 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 -0.07 0.06 -0.04 14 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 -0.31 -0.09 0.21 15 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 -0.34 -0.04 0.24 16 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 0.15 0.18 -0.31 17 8 0.02 0.01 -0.05 0.03 -0.03 0.01 0.06 -0.02 -0.08 18 16 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 19 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 16 17 18 A A A Frequencies -- 596.8193 603.7354 720.9614 Red. masses -- 1.1845 1.4057 3.5494 Frc consts -- 0.2486 0.3019 1.0870 IR Inten -- 5.4562 5.3300 5.5914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 -0.04 0.05 -0.02 0.04 0.05 -0.02 2 6 0.05 0.02 0.00 0.02 0.00 -0.07 -0.07 -0.03 -0.02 3 6 0.00 0.01 -0.01 -0.05 -0.06 0.07 0.24 0.09 -0.20 4 6 0.02 0.02 -0.04 -0.04 -0.05 0.06 -0.22 -0.08 0.20 5 6 -0.06 -0.02 0.04 0.03 0.05 0.03 0.02 -0.03 -0.07 6 6 0.04 -0.02 -0.01 -0.01 0.05 -0.03 -0.02 -0.02 0.07 7 1 -0.13 -0.02 0.04 -0.03 0.05 0.02 0.10 0.05 -0.05 8 1 0.08 0.02 -0.01 0.13 0.04 -0.13 -0.32 -0.15 0.14 9 1 -0.15 -0.03 0.12 0.08 0.05 -0.02 0.27 0.03 -0.31 10 1 0.11 -0.02 -0.05 0.01 0.00 -0.07 -0.06 -0.02 0.09 11 6 -0.01 0.00 0.00 0.02 -0.02 0.00 0.01 0.03 -0.01 12 1 -0.43 -0.19 0.42 0.21 0.07 -0.19 -0.03 0.02 0.03 13 6 -0.01 0.01 -0.01 0.02 -0.01 0.00 0.00 -0.03 0.03 14 1 -0.24 -0.09 0.20 -0.37 -0.21 0.38 -0.30 -0.16 0.31 15 1 0.39 0.18 -0.36 -0.12 -0.09 0.13 0.30 0.17 -0.30 16 1 0.20 0.12 -0.20 0.48 0.21 -0.43 0.06 0.00 0.00 17 8 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.02 0.03 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 779.3124 823.6085 840.7443 Red. masses -- 1.4030 5.1095 2.8436 Frc consts -- 0.5020 2.0421 1.1843 IR Inten -- 112.2675 0.7730 1.6247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 2 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 3 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 0.09 0.04 0.10 4 6 0.01 0.02 -0.01 0.00 0.12 -0.12 -0.04 -0.10 -0.09 5 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 6 6 -0.03 0.01 0.04 0.14 -0.15 0.23 -0.04 0.03 -0.01 7 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 8 1 0.49 0.12 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 9 1 0.37 0.03 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 10 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 11 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 12 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 13 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 14 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 15 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 16 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 17 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 18 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 19 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 22 23 24 A A A Frequencies -- 856.1177 916.8154 947.1535 Red. masses -- 2.6352 1.4186 1.5576 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6291 2.7868 7.9037 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.07 0.08 -0.04 -0.05 0.02 0.01 0.02 2 6 0.02 0.06 0.04 0.03 0.00 -0.01 -0.03 -0.12 -0.07 3 6 0.01 0.03 0.05 -0.02 0.01 0.02 0.00 0.04 0.00 4 6 -0.03 -0.04 -0.03 0.03 0.00 -0.03 0.00 0.00 0.01 5 6 -0.03 0.00 -0.05 -0.07 0.01 0.06 -0.03 -0.02 -0.05 6 6 0.05 0.02 -0.04 -0.07 0.02 0.03 0.02 0.00 0.04 7 1 -0.68 -0.04 0.28 -0.35 -0.05 0.21 0.06 0.01 0.19 8 1 0.06 0.17 -0.04 -0.26 -0.04 0.10 0.29 -0.09 -0.18 9 1 -0.03 0.06 -0.10 0.56 0.07 -0.48 -0.18 0.02 0.04 10 1 -0.38 0.10 0.27 0.28 0.01 -0.21 0.06 0.08 0.06 11 6 0.00 -0.05 -0.03 0.01 -0.02 -0.01 0.02 0.00 0.03 12 1 0.05 0.04 0.01 -0.05 -0.03 0.06 -0.01 -0.14 -0.09 13 6 0.03 0.01 0.03 -0.01 0.03 0.01 -0.01 0.13 0.06 14 1 0.09 -0.11 0.08 0.09 -0.07 0.01 0.36 -0.39 0.17 15 1 0.06 -0.15 0.02 0.01 -0.07 0.02 -0.08 0.14 -0.03 16 1 -0.02 -0.01 -0.08 -0.09 0.00 -0.12 -0.42 -0.06 -0.45 17 8 0.10 0.14 0.13 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 18 16 -0.05 -0.01 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 19 8 -0.04 -0.14 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 949.8977 980.5322 989.3838 Red. masses -- 1.5537 1.5750 1.5624 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4808 2.6649 47.8418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 2 6 -0.01 -0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 3 6 0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 0.01 -0.01 4 6 -0.03 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 5 6 0.08 0.01 0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 6 6 0.05 -0.03 -0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 7 1 0.06 -0.03 -0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 8 1 0.16 0.02 -0.09 -0.31 -0.15 0.18 0.63 0.27 -0.35 9 1 0.19 -0.03 0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 10 1 -0.23 -0.15 0.10 0.52 -0.09 -0.39 0.24 -0.01 -0.14 11 6 -0.11 0.03 -0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 12 1 0.05 0.56 0.33 0.07 0.21 0.04 0.03 0.05 0.00 13 6 -0.01 0.05 0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 14 1 0.10 -0.12 0.06 0.03 -0.03 0.00 -0.11 0.08 -0.01 15 1 0.30 -0.45 0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 16 1 -0.15 -0.02 -0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 17 8 -0.01 -0.02 -0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 18 16 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 19 8 0.00 0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 28 29 30 A A A Frequencies -- 1028.5598 1039.6134 1138.6195 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0431 102.9301 7.8823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 2 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 3 6 -0.02 -0.01 0.02 0.04 0.02 -0.03 0.01 0.02 0.01 4 6 0.04 0.02 -0.04 0.01 0.00 -0.01 -0.03 0.00 -0.04 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 0.04 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.11 7 1 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.08 -0.12 -0.23 8 1 -0.04 -0.01 0.02 0.06 0.01 -0.02 -0.33 0.47 -0.25 9 1 0.06 0.01 -0.06 0.03 0.01 -0.03 -0.27 0.59 -0.16 10 1 -0.03 0.01 0.02 -0.02 0.00 0.01 0.11 0.05 0.10 11 6 -0.11 -0.05 0.11 -0.04 -0.02 0.04 0.01 0.01 0.02 12 1 0.45 0.20 -0.43 0.15 0.07 -0.15 0.00 -0.02 -0.02 13 6 0.04 0.02 -0.04 -0.11 -0.06 0.11 0.00 0.00 0.00 14 1 -0.14 -0.08 0.14 0.44 0.23 -0.43 -0.02 0.03 -0.01 15 1 0.44 0.22 -0.43 0.16 0.07 -0.15 -0.06 0.09 -0.01 16 1 -0.16 -0.08 0.14 0.45 0.22 -0.42 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1146.1827 1168.0625 1182.6661 Red. masses -- 1.4810 9.6145 1.0942 Frc consts -- 1.1463 7.7287 0.9017 IR Inten -- 31.9872 180.9351 7.8217 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.03 -0.02 0.00 0.01 0.02 0.00 2 6 -0.02 -0.04 -0.08 -0.09 0.00 0.02 0.02 0.00 0.03 3 6 0.00 0.09 0.04 0.01 -0.04 -0.03 0.00 0.03 0.01 4 6 0.06 0.00 0.06 -0.01 0.00 -0.02 -0.04 0.00 -0.04 5 6 -0.05 -0.04 -0.03 0.01 0.05 0.04 0.01 -0.02 0.00 6 6 0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 -0.02 7 1 0.28 0.01 0.47 -0.31 -0.05 -0.52 0.28 0.05 0.56 8 1 -0.20 0.34 -0.24 0.24 -0.10 -0.03 -0.07 0.20 -0.07 9 1 0.07 -0.23 0.05 0.02 0.24 -0.15 -0.09 0.17 -0.09 10 1 0.14 0.44 0.20 0.02 -0.03 0.00 -0.21 -0.62 -0.26 11 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 0.01 0.00 0.01 12 1 0.01 0.08 0.05 0.03 0.00 -0.03 -0.01 -0.04 -0.03 13 6 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 -0.01 0.00 14 1 -0.15 0.16 -0.08 0.09 -0.07 0.02 0.00 0.01 0.00 15 1 0.11 -0.18 0.02 0.00 0.10 -0.06 -0.03 0.05 -0.01 16 1 0.07 0.02 0.07 -0.01 -0.01 0.00 0.03 0.00 0.03 17 8 0.00 -0.01 -0.01 -0.12 -0.15 -0.13 -0.01 -0.01 -0.01 18 16 0.01 0.03 0.00 0.12 0.32 0.03 0.01 0.01 0.00 19 8 -0.01 -0.04 0.01 -0.10 -0.49 0.07 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1243.9483 1305.8644 1328.8554 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6709 15.7655 19.1402 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.02 -0.01 -0.05 0.01 0.04 0.01 2 6 -0.01 -0.02 -0.04 -0.02 0.09 0.00 0.01 0.01 0.04 3 6 -0.01 0.11 0.06 -0.02 -0.04 -0.04 0.02 -0.08 -0.02 4 6 0.08 0.00 0.08 -0.03 -0.02 -0.04 0.06 -0.03 0.05 5 6 -0.03 -0.01 -0.02 0.05 -0.05 0.05 -0.02 -0.03 -0.02 6 6 -0.01 -0.02 -0.01 -0.02 -0.04 -0.02 -0.02 0.01 -0.03 7 1 0.02 -0.02 0.02 0.19 0.01 0.40 -0.02 0.03 -0.02 8 1 0.25 -0.55 0.21 0.07 -0.14 0.10 -0.06 0.16 -0.04 9 1 -0.30 0.56 -0.27 -0.05 0.17 -0.06 -0.09 0.11 -0.08 10 1 -0.02 -0.04 -0.02 0.13 0.39 0.15 -0.02 0.01 -0.03 11 6 -0.02 -0.02 -0.03 0.01 0.00 0.01 0.00 -0.03 -0.02 12 1 0.01 0.08 0.06 0.06 0.26 0.19 0.10 0.41 0.31 13 6 -0.01 -0.03 -0.03 0.00 0.01 0.00 0.02 0.00 0.02 14 1 -0.11 0.11 -0.05 0.24 -0.30 0.09 -0.25 0.34 -0.09 15 1 0.08 -0.13 0.02 -0.24 0.31 -0.09 -0.25 0.32 -0.11 16 1 0.07 0.02 0.08 0.19 0.07 0.23 -0.32 -0.12 -0.40 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5222 1371.1309 1433.9732 Red. masses -- 1.3759 2.4256 4.2648 Frc consts -- 1.4654 2.6868 5.1670 IR Inten -- 4.7671 26.3494 10.1671 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 2 6 0.02 -0.08 -0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 3 6 -0.03 0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 4 6 0.05 -0.03 0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 5 6 -0.05 0.03 -0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 6 6 0.01 0.04 0.01 0.02 0.00 0.04 0.11 -0.02 0.18 7 1 -0.13 -0.02 -0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 8 1 -0.08 0.13 -0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 9 1 0.05 -0.13 0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 10 1 -0.09 -0.26 -0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 11 6 0.01 -0.05 -0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 12 1 0.10 0.34 0.27 0.07 0.15 0.14 0.04 0.07 0.08 13 6 -0.04 0.01 -0.04 0.05 -0.06 0.02 0.02 0.00 0.02 14 1 0.23 -0.33 0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 15 1 -0.24 0.27 -0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 16 1 0.29 0.12 0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.2171 1600.3753 1761.1647 Red. masses -- 9.7043 8.6315 9.9171 Frc consts -- 12.7144 13.0251 18.1232 IR Inten -- 233.3535 50.8514 3.2557 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.06 0.51 -0.13 0.21 -0.28 0.01 0.00 0.02 2 6 -0.21 0.11 -0.22 0.16 -0.22 0.26 -0.01 -0.01 -0.01 3 6 0.03 -0.01 0.01 0.01 0.03 0.02 -0.17 0.01 -0.17 4 6 -0.02 -0.02 -0.07 0.02 0.01 0.03 -0.15 0.63 0.15 5 6 0.00 0.22 0.10 -0.05 0.43 -0.05 0.04 -0.05 0.03 6 6 -0.18 -0.41 -0.25 -0.02 -0.46 0.01 0.00 -0.02 -0.01 7 1 0.07 0.00 -0.07 0.13 0.15 0.28 -0.01 -0.01 0.00 8 1 -0.09 0.15 -0.24 -0.01 0.16 0.07 -0.04 0.02 -0.04 9 1 0.07 0.28 -0.12 0.13 0.02 0.12 -0.06 0.12 -0.03 10 1 0.06 -0.01 -0.09 0.18 0.20 0.21 0.00 0.00 0.03 11 6 0.01 0.01 0.02 0.02 -0.06 -0.01 0.13 -0.49 -0.11 12 1 -0.01 -0.07 -0.01 0.05 0.00 0.04 0.19 -0.14 0.14 13 6 0.02 -0.02 0.02 -0.04 0.02 -0.03 0.12 -0.05 0.10 14 1 0.00 0.02 -0.01 0.00 -0.02 -0.02 0.06 0.02 0.07 15 1 -0.01 0.05 -0.01 -0.03 0.00 -0.03 -0.11 -0.15 -0.19 16 1 -0.02 -0.03 -0.03 -0.01 0.04 0.03 0.03 -0.08 -0.01 17 8 0.09 0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 18 16 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6384 2723.0425 2728.1415 Red. masses -- 9.8020 1.0946 1.0950 Frc consts -- 18.0448 4.7818 4.8015 IR Inten -- 3.6730 37.0374 40.8712 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.06 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.48 -0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 8 1 0.07 -0.09 0.03 -0.04 -0.08 -0.13 0.00 0.00 0.00 9 1 -0.04 0.01 -0.03 -0.01 -0.01 -0.01 -0.06 -0.07 -0.08 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 0.03 11 6 0.05 -0.17 -0.03 -0.01 0.00 -0.01 -0.06 0.00 -0.06 12 1 0.07 -0.05 0.05 0.05 -0.04 0.04 0.50 -0.40 0.33 13 6 -0.39 0.18 -0.31 0.00 -0.08 -0.04 0.00 0.01 0.00 14 1 -0.11 -0.17 -0.20 0.30 0.32 0.48 -0.03 -0.04 -0.05 15 1 -0.07 -0.02 -0.08 0.03 0.04 0.05 0.26 0.40 0.47 16 1 -0.09 0.27 0.03 -0.31 0.65 0.02 0.03 -0.07 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1254 2743.3520 2753.0349 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1833 23.7547 127.2336 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 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 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 6 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 7 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 8 1 0.26 0.49 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 9 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 10 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 11 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 12 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.06 0.05 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 16 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0406 2779.5124 2788.2662 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3767 220.5191 122.7488 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 0.94 -0.03 0.01 -0.13 0.00 0.00 0.08 0.00 8 1 0.04 0.07 0.11 -0.01 -0.02 -0.04 0.01 0.02 0.03 9 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 -0.03 -0.04 -0.05 10 1 -0.10 0.10 -0.16 0.01 -0.01 0.01 -0.02 0.02 -0.04 11 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.05 0.01 12 1 -0.02 0.02 -0.01 0.22 -0.16 0.16 0.43 -0.30 0.30 13 6 0.01 0.00 0.01 0.04 -0.02 0.04 -0.02 0.01 -0.02 14 1 -0.05 -0.07 -0.09 -0.28 -0.35 -0.47 0.14 0.18 0.24 15 1 0.01 0.01 0.01 -0.15 -0.18 -0.24 -0.28 -0.35 -0.47 16 1 -0.04 0.11 0.01 -0.23 0.54 0.04 0.12 -0.28 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.092551638.209991927.19863 X 0.99026 -0.11582 0.07725 Y 0.11430 0.99316 0.02378 Z -0.07947 -0.01472 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29549 1.10165 0.93646 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.2 (Joules/Mol) 82.37004 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.43 211.05 260.79 319.68 (Kelvin) 363.75 426.68 471.74 481.99 577.61 615.02 655.10 706.41 791.46 858.69 868.64 1037.30 1121.26 1184.99 1209.64 1231.76 1319.09 1362.74 1366.69 1410.77 1423.50 1479.87 1495.77 1638.22 1649.10 1680.58 1701.59 1789.76 1878.85 1911.92 1934.47 1972.75 2063.17 2145.53 2302.58 2533.92 2543.23 3917.85 3925.18 3936.67 3947.07 3961.00 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.671 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115950D-43 -43.935730 -101.165758 Total V=0 0.276602D+17 16.441856 37.858772 Vib (Bot) 0.180414D-57 -57.743729 -132.959850 Vib (Bot) 1 0.387082D+01 0.587802 1.353465 Vib (Bot) 2 0.210361D+01 0.322966 0.743656 Vib (Bot) 3 0.138366D+01 0.141028 0.324729 Vib (Bot) 4 0.110762D+01 0.044390 0.102212 Vib (Bot) 5 0.889426D+00 -0.050890 -0.117179 Vib (Bot) 6 0.770950D+00 -0.112974 -0.260132 Vib (Bot) 7 0.642511D+00 -0.192120 -0.442372 Vib (Bot) 8 0.570618D+00 -0.243655 -0.561036 Vib (Bot) 9 0.556023D+00 -0.254907 -0.586946 Vib (Bot) 10 0.443494D+00 -0.353112 -0.813070 Vib (Bot) 11 0.408423D+00 -0.388890 -0.895452 Vib (Bot) 12 0.374999D+00 -0.425970 -0.980831 Vib (Bot) 13 0.337416D+00 -0.471835 -1.086440 Vib (Bot) 14 0.285257D+00 -0.544764 -1.254365 Vib (Bot) 15 0.251011D+00 -0.600308 -1.382260 Vib (Bot) 16 0.246376D+00 -0.608402 -1.400897 Vib (V=0) 0.430385D+03 2.633857 6.064680 Vib (V=0) 1 0.440298D+01 0.643746 1.482280 Vib (V=0) 2 0.266222D+01 0.425244 0.979160 Vib (V=0) 3 0.197123D+01 0.294736 0.678655 Vib (V=0) 4 0.171524D+01 0.234326 0.539555 Vib (V=0) 5 0.152033D+01 0.181939 0.418929 Vib (V=0) 6 0.141889D+01 0.151949 0.349877 Vib (V=0) 7 0.131414D+01 0.118641 0.273181 Vib (V=0) 8 0.125869D+01 0.099917 0.230068 Vib (V=0) 9 0.124777D+01 0.096135 0.221359 Vib (V=0) 10 0.116835D+01 0.067572 0.155590 Vib (V=0) 11 0.114561D+01 0.059036 0.135935 Vib (V=0) 12 0.112500D+01 0.051152 0.117783 Vib (V=0) 13 0.110320D+01 0.042654 0.098214 Vib (V=0) 14 0.107565D+01 0.031670 0.072924 Vib (V=0) 15 0.105947D+01 0.025089 0.057769 Vib (V=0) 16 0.105741D+01 0.024242 0.055818 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750731D+06 5.875484 13.528803 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005213 -0.000001844 0.000004077 2 6 -0.000000309 0.000003474 -0.000004851 3 6 0.000000607 0.000000747 -0.000000596 4 6 -0.000002113 0.000001364 -0.000000900 5 6 0.000001336 0.000007497 0.000000841 6 6 0.000000540 -0.000008199 -0.000002793 7 1 -0.000000643 -0.000000108 0.000000431 8 1 -0.000001431 0.000000008 -0.000000004 9 1 -0.000000433 0.000000308 0.000001594 10 1 -0.000000640 -0.000000050 0.000000256 11 6 0.000000258 -0.000000298 0.000000018 12 1 0.000000076 0.000000113 -0.000000178 13 6 -0.000000348 -0.000000466 0.000000353 14 1 0.000000028 0.000000013 -0.000000020 15 1 0.000000037 -0.000000020 0.000000019 16 1 0.000000035 0.000000064 -0.000000105 17 8 -0.000006077 -0.000005656 -0.000002109 18 16 0.000003647 0.000001437 0.000003853 19 8 0.000000217 0.000001613 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008199 RMS 0.000002436 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007860 RMS 0.000001506 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 --- -0.07496 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04214 0.04429 0.04713 Eigenvalues --- 0.05447 0.07219 0.07904 0.08496 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18493 0.22374 0.25907 0.26451 0.26828 Eigenvalues --- 0.26897 0.27045 0.27599 0.27924 0.28068 Eigenvalues --- 0.28527 0.36633 0.37091 0.39171 0.44803 Eigenvalues --- 0.50192 0.53859 0.62496 0.75610 0.76645 Eigenvalues --- 0.81671 Eigenvectors required to have negative eigenvalues: R6 R18 D28 D36 R2 1 -0.76462 0.23251 -0.18913 0.18348 -0.16937 D37 R1 R11 D1 D30 1 0.16462 0.16225 0.15559 -0.15017 -0.14113 Angle between quadratic step and forces= 76.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R2 2.66453 0.00000 0.00000 0.00000 0.00000 2.66454 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62422 0.00000 0.00000 0.00002 0.00002 3.62425 R7 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R8 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R10 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R11 2.62152 0.00001 0.00000 0.00000 0.00000 2.62153 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.78078 0.00001 0.00000 0.00001 0.00001 2.78079 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A2 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A3 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A4 2.08646 0.00000 0.00000 0.00001 0.00001 2.08647 A5 2.11135 0.00000 0.00000 0.00000 0.00000 2.11134 A6 1.67343 0.00000 0.00000 -0.00004 -0.00004 1.67340 A7 2.04580 0.00000 0.00000 -0.00001 -0.00001 2.04579 A8 1.63235 0.00000 0.00000 0.00001 0.00001 1.63235 A9 1.66838 0.00000 0.00000 0.00003 0.00003 1.66841 A10 2.01006 0.00000 0.00000 0.00001 0.00001 2.01007 A11 2.10675 0.00000 0.00000 -0.00001 -0.00001 2.10675 A12 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A13 2.01143 0.00000 0.00000 0.00001 0.00001 2.01144 A14 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A15 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A16 2.08796 0.00000 0.00000 0.00002 0.00002 2.08798 A17 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A18 2.10213 0.00000 0.00000 0.00000 0.00000 2.10212 A19 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A20 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A21 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A29 2.28108 0.00000 0.00000 0.00000 0.00000 2.28108 D1 -0.53186 0.00000 0.00000 0.00005 0.00005 -0.53181 D2 2.91653 0.00000 0.00000 0.00005 0.00005 2.91657 D3 1.16876 0.00000 0.00000 0.00004 0.00004 1.16880 D4 2.77175 0.00000 0.00000 0.00002 0.00002 2.77177 D5 -0.06304 0.00000 0.00000 0.00002 0.00002 -0.06303 D6 -1.81081 0.00000 0.00000 0.00001 0.00001 -1.81080 D7 0.02233 0.00000 0.00000 0.00000 0.00000 0.02233 D8 -2.99128 0.00000 0.00000 -0.00003 -0.00003 -2.99131 D9 3.00281 0.00000 0.00000 0.00003 0.00003 3.00284 D10 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D11 0.51197 0.00000 0.00000 -0.00002 -0.00002 0.51195 D12 -2.61747 0.00000 0.00000 -0.00001 -0.00001 -2.61748 D13 -2.92508 0.00000 0.00000 -0.00002 -0.00002 -2.92510 D14 0.22866 0.00000 0.00000 0.00000 0.00000 0.22865 D15 -1.21235 0.00000 0.00000 0.00001 0.00001 -1.21234 D16 1.94139 0.00000 0.00000 0.00003 0.00003 1.94142 D17 -1.12036 0.00000 0.00000 -0.00001 -0.00001 -1.12037 D18 0.97751 0.00000 0.00000 0.00000 0.00000 0.97750 D19 3.03356 0.00000 0.00000 -0.00001 -0.00001 3.03355 D20 -0.01290 0.00000 0.00000 -0.00004 -0.00004 -0.01294 D21 -3.13843 0.00000 0.00000 -0.00006 -0.00006 -3.13848 D22 3.11608 0.00000 0.00000 -0.00006 -0.00006 3.11602 D23 -0.00945 0.00000 0.00000 -0.00007 -0.00007 -0.00952 D24 -0.02152 0.00000 0.00000 -0.00001 -0.00001 -0.02153 D25 3.12218 0.00000 0.00000 -0.00001 -0.00001 3.12218 D26 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D27 -0.00613 0.00000 0.00000 0.00001 0.00001 -0.00612 D28 -0.47634 0.00000 0.00000 0.00009 0.00009 -0.47625 D29 3.04030 0.00000 0.00000 0.00005 0.00005 3.04035 D30 2.64953 0.00000 0.00000 0.00010 0.00010 2.64963 D31 -0.11702 0.00000 0.00000 0.00006 0.00006 -0.11695 D32 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 D33 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D34 -3.13207 0.00000 0.00000 -0.00002 -0.00002 -3.13208 D35 0.01986 0.00000 0.00000 -0.00001 -0.00001 0.01985 D36 0.49163 0.00000 0.00000 -0.00007 -0.00007 0.49156 D37 -2.77940 0.00000 0.00000 -0.00004 -0.00004 -2.77944 D38 -3.04092 0.00000 0.00000 -0.00003 -0.00003 -3.04095 D39 -0.02877 0.00000 0.00000 0.00000 0.00000 -0.02877 D40 -1.84496 0.00000 0.00000 0.00001 0.00001 -1.84495 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000145 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-4.016559D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9179 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,13) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0904 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0796 -DE/DX = 0.0 ! ! R15 R(11,15) 1.08 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0806 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0816 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9558 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.9611 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.4217 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5452 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.9712 -DE/DX = 0.0 ! ! A6 A(1,2,17) 95.8805 -DE/DX = 0.0 ! ! A7 A(3,2,8) 117.2158 -DE/DX = 0.0 ! ! A8 A(3,2,17) 93.5266 -DE/DX = 0.0 ! ! A9 A(8,2,17) 95.5912 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.1682 -DE/DX = 0.0 ! ! A11 A(2,3,13) 120.708 -DE/DX = 0.0 ! ! A12 A(4,3,13) 124.1198 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2464 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3447 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4024 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6315 -DE/DX = 0.0 ! ! A17 A(4,5,9) 116.2525 -DE/DX = 0.0 ! ! A18 A(6,5,9) 120.4431 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7075 -DE/DX = 0.0 ! ! A20 A(1,6,10) 119.3794 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.5006 -DE/DX = 0.0 ! ! A22 A(4,11,12) 123.6917 -DE/DX = 0.0 ! ! A23 A(4,11,15) 123.2968 -DE/DX = 0.0 ! ! A24 A(12,11,15) 113.0091 -DE/DX = 0.0 ! ! A25 A(3,13,14) 123.5075 -DE/DX = 0.0 ! ! A26 A(3,13,16) 123.4153 -DE/DX = 0.0 ! ! A27 A(14,13,16) 113.0771 -DE/DX = 0.0 ! ! A28 A(2,17,18) 120.0822 -DE/DX = 0.0 ! ! A29 A(17,18,19) 130.6963 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.4735 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.1046 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 66.965 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 158.8099 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -3.6121 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) -103.7517 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.2794 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -171.3877 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 172.0483 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -0.6189 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 29.3339 -DE/DX = 0.0 ! ! D12 D(1,2,3,13) -149.9701 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -167.5949 -DE/DX = 0.0 ! ! D14 D(8,2,3,13) 13.101 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -69.4625 -DE/DX = 0.0 ! ! D16 D(17,2,3,13) 111.2335 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) -64.1921 -DE/DX = 0.0 ! ! D18 D(3,2,17,18) 56.007 -DE/DX = 0.0 ! ! D19 D(8,2,17,18) 173.8102 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.739 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -179.8185 -DE/DX = 0.0 ! ! D22 D(13,3,4,5) 178.5382 -DE/DX = 0.0 ! ! D23 D(13,3,4,11) -0.5413 -DE/DX = 0.0 ! ! D24 D(2,3,13,14) -1.2328 -DE/DX = 0.0 ! ! D25 D(2,3,13,16) 178.888 -DE/DX = 0.0 ! ! D26 D(4,3,13,14) 179.5281 -DE/DX = 0.0 ! ! D27 D(4,3,13,16) -0.3511 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -27.2925 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) 174.1964 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 151.8066 -DE/DX = 0.0 ! ! D31 D(11,4,5,9) -6.7045 -DE/DX = 0.0 ! ! D32 D(3,4,11,12) -0.4296 -DE/DX = 0.0 ! ! D33 D(3,4,11,15) -179.8374 -DE/DX = 0.0 ! ! D34 D(5,4,11,12) -179.4541 -DE/DX = 0.0 ! ! D35 D(5,4,11,15) 1.1381 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 28.1683 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) -159.2481 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) -174.2318 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) -1.6483 -DE/DX = 0.0 ! ! 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