Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9520. 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 20-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Transition structures\XYLYLENE-SO2-exo-TS-2.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 -1.54667 0.2 0. C -2.69542 0.65199 0.56075 C -3.69855 -0.26557 1.09066 C -2.19569 -2.11458 0.34142 C -1.28764 -1.21725 -0.11642 H -5.15001 1.26219 1.5223 H -0.78965 0.88711 -0.3784 H -2.89991 1.71772 0.65258 C -4.91129 0.20736 1.53595 C -4.39563 -2.6144 1.3229 H -2.02328 -3.18787 0.25406 H -0.35474 -1.53074 -0.57894 H -5.18657 -2.41943 2.03921 O -7.55377 -0.26303 0.29706 S -6.28256 -0.73394 -0.15338 O -5.7362 -2.08723 -0.06453 H -4.30798 -3.65944 1.04625 H -5.53288 -0.33359 2.23993 C -3.43037 -1.68995 0.98297 Add virtual bond connecting atoms O16 and C10 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3559 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4454 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4591 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,9) 1.3757 calculate D2E/DX2 analytically ! ! R7 R(3,19) 1.4534 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3562 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0906 calculate D2E/DX2 analytically ! ! R10 R(4,19) 1.4548 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0874 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.0816 calculate D2E/DX2 analytically ! ! R13 R(9,18) 1.0838 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.0848 calculate D2E/DX2 analytically ! ! R15 R(10,16) 2.0 calculate D2E/DX2 analytically ! ! R16 R(10,17) 1.0846 calculate D2E/DX2 analytically ! ! R17 R(10,19) 1.3791 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.4285 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4621 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.797 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.4528 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 117.7502 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.537 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3441 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.1082 calculate D2E/DX2 analytically ! ! A7 A(2,3,9) 120.4913 calculate D2E/DX2 analytically ! ! A8 A(2,3,19) 117.5501 calculate D2E/DX2 analytically ! ! A9 A(9,3,19) 121.5702 calculate D2E/DX2 analytically ! ! A10 A(5,4,11) 121.216 calculate D2E/DX2 analytically ! ! A11 A(5,4,19) 121.601 calculate D2E/DX2 analytically ! ! A12 A(11,4,19) 117.1788 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 120.1035 calculate D2E/DX2 analytically ! ! A14 A(1,5,12) 118.0767 calculate D2E/DX2 analytically ! ! A15 A(4,5,12) 121.8196 calculate D2E/DX2 analytically ! ! A16 A(3,9,6) 121.7183 calculate D2E/DX2 analytically ! ! A17 A(3,9,18) 122.9724 calculate D2E/DX2 analytically ! ! A18 A(6,9,18) 111.6163 calculate D2E/DX2 analytically ! ! A19 A(13,10,16) 85.5254 calculate D2E/DX2 analytically ! ! A20 A(13,10,17) 113.6117 calculate D2E/DX2 analytically ! ! A21 A(13,10,19) 123.5481 calculate D2E/DX2 analytically ! ! A22 A(16,10,17) 97.5382 calculate D2E/DX2 analytically ! ! A23 A(16,10,19) 96.9768 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 121.7661 calculate D2E/DX2 analytically ! ! A25 A(14,15,16) 128.205 calculate D2E/DX2 analytically ! ! A26 A(10,16,15) 122.4517 calculate D2E/DX2 analytically ! ! A27 A(3,19,4) 118.3817 calculate D2E/DX2 analytically ! ! A28 A(3,19,10) 120.6323 calculate D2E/DX2 analytically ! ! A29 A(4,19,10) 120.4698 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 1.251 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,8) -179.9733 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8245 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0487 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) -0.2202 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,12) 179.639 calculate D2E/DX2 analytically ! ! D7 D(7,1,5,4) 179.8526 calculate D2E/DX2 analytically ! ! D8 D(7,1,5,12) -0.2883 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,9) -173.6432 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,19) -0.685 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,9) 7.5314 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,19) -179.5104 calculate D2E/DX2 analytically ! ! D13 D(2,3,9,6) -0.9963 calculate D2E/DX2 analytically ! ! D14 D(2,3,9,18) -157.511 calculate D2E/DX2 analytically ! ! D15 D(19,3,9,6) -173.6669 calculate D2E/DX2 analytically ! ! D16 D(19,3,9,18) 29.8184 calculate D2E/DX2 analytically ! ! D17 D(2,3,19,4) -0.8354 calculate D2E/DX2 analytically ! ! D18 D(2,3,19,10) -172.6326 calculate D2E/DX2 analytically ! ! D19 D(9,3,19,4) 172.0421 calculate D2E/DX2 analytically ! ! D20 D(9,3,19,10) 0.2449 calculate D2E/DX2 analytically ! ! D21 D(11,4,5,1) 179.3963 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,12) -0.4574 calculate D2E/DX2 analytically ! ! D23 D(19,4,5,1) -1.3662 calculate D2E/DX2 analytically ! ! D24 D(19,4,5,12) 178.7801 calculate D2E/DX2 analytically ! ! D25 D(5,4,19,3) 1.875 calculate D2E/DX2 analytically ! ! D26 D(5,4,19,10) 173.6861 calculate D2E/DX2 analytically ! ! D27 D(11,4,19,3) -178.858 calculate D2E/DX2 analytically ! ! D28 D(11,4,19,10) -7.0469 calculate D2E/DX2 analytically ! ! D29 D(13,10,16,15) 64.9032 calculate D2E/DX2 analytically ! ! D30 D(17,10,16,15) 178.1634 calculate D2E/DX2 analytically ! ! D31 D(19,10,16,15) -58.3873 calculate D2E/DX2 analytically ! ! D32 D(13,10,19,3) -26.6035 calculate D2E/DX2 analytically ! ! D33 D(13,10,19,4) 161.7708 calculate D2E/DX2 analytically ! ! D34 D(16,10,19,3) 62.6423 calculate D2E/DX2 analytically ! ! D35 D(16,10,19,4) -108.9834 calculate D2E/DX2 analytically ! ! D36 D(17,10,19,3) 166.0116 calculate D2E/DX2 analytically ! ! D37 D(17,10,19,4) -5.614 calculate D2E/DX2 analytically ! ! D38 D(14,15,16,10) -101.5488 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546667 0.200000 0.000000 2 6 0 -2.695421 0.651985 0.560748 3 6 0 -3.698550 -0.265573 1.090658 4 6 0 -2.195695 -2.114576 0.341417 5 6 0 -1.287644 -1.217253 -0.116417 6 1 0 -5.150015 1.262191 1.522304 7 1 0 -0.789648 0.887112 -0.378397 8 1 0 -2.899912 1.717724 0.652577 9 6 0 -4.911287 0.207364 1.535950 10 6 0 -4.395630 -2.614396 1.322903 11 1 0 -2.023285 -3.187872 0.254061 12 1 0 -0.354742 -1.530736 -0.578943 13 1 0 -5.186566 -2.419431 2.039209 14 8 0 -7.553770 -0.263033 0.297063 15 16 0 -6.282559 -0.733937 -0.153383 16 8 0 -5.736200 -2.087232 -0.064530 17 1 0 -4.307985 -3.659443 1.046252 18 1 0 -5.532877 -0.333590 2.239926 19 6 0 -3.430366 -1.689952 0.982965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355863 0.000000 3 C 2.457009 1.459104 0.000000 4 C 2.427975 2.819874 2.497748 0.000000 5 C 1.445424 2.436070 2.859229 1.356229 0.000000 6 H 4.053366 2.705914 2.151077 4.639510 4.873496 7 H 1.090131 2.137580 3.456663 3.391936 2.178299 8 H 2.135560 1.089059 2.182477 3.908870 3.435819 9 C 3.698630 2.461457 1.375749 3.767327 4.229733 10 C 4.217521 3.760430 2.461062 2.460254 3.699085 11 H 3.430654 3.910285 3.470769 1.090560 2.135828 12 H 2.179749 3.397344 3.945790 2.139402 1.087432 13 H 4.926323 4.221996 2.784429 3.452643 4.614493 14 O 6.032241 4.950792 3.936054 5.669140 6.351837 15 S 4.829538 3.911307 2.905874 4.342056 5.018380 16 O 4.773655 4.140123 2.967308 3.563806 4.533123 17 H 4.859508 4.628659 3.448440 2.710198 4.054448 18 H 4.603461 3.441243 2.165687 4.232379 4.935100 19 C 2.843670 2.490598 1.453402 1.454751 2.454250 6 7 8 9 10 6 H 0.000000 7 H 4.771389 0.000000 8 H 2.454974 2.491192 0.000000 9 C 1.081590 4.595072 2.665927 0.000000 10 C 3.954337 5.306419 4.631822 2.876390 0.000000 11 H 5.584617 4.304342 4.999216 4.638041 2.664455 12 H 5.933829 2.464823 4.306626 5.315625 4.595662 13 H 3.717912 6.009237 4.926214 2.688699 1.084751 14 O 3.099284 6.894376 5.070324 2.956151 4.068796 15 S 2.841674 5.731536 4.254705 2.370713 3.045660 16 O 3.752371 5.780451 4.799631 2.916709 2.000000 17 H 5.015787 5.922793 5.572394 3.944106 1.084592 18 H 1.791112 5.553733 3.695953 1.083784 2.708568 19 C 3.458790 3.932932 3.464505 2.469560 1.379090 11 12 13 14 15 11 H 0.000000 12 H 2.494801 0.000000 13 H 3.712627 5.566958 0.000000 14 O 6.256420 7.362096 3.645378 0.000000 15 S 4.932466 5.996249 2.974819 1.428506 0.000000 16 O 3.885698 5.434556 2.199584 2.600387 1.462125 17 H 2.463696 4.775016 1.815351 4.757311 3.727821 18 H 4.940427 6.016001 2.123900 2.804230 2.539730 19 C 2.180583 3.453168 2.175323 4.416902 3.215627 16 17 18 19 16 O 0.000000 17 H 2.396974 0.000000 18 H 2.902950 3.739855 0.000000 19 C 2.563581 2.157108 2.800040 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749393 -1.096177 -0.460369 2 6 0 -1.600639 -1.548162 0.100379 3 6 0 -0.597510 -0.630604 0.630289 4 6 0 -2.100365 1.218399 -0.118952 5 6 0 -3.008416 0.321076 -0.576786 6 1 0 0.853955 -2.158368 1.061935 7 1 0 -3.506412 -1.783289 -0.838766 8 1 0 -1.396148 -2.613901 0.192208 9 6 0 0.615227 -1.103541 1.075581 10 6 0 0.099570 1.718219 0.862534 11 1 0 -2.272775 2.291695 -0.206308 12 1 0 -3.941318 0.634559 -1.039312 13 1 0 0.890506 1.523254 1.578840 14 8 0 3.257710 -0.633143 -0.163306 15 16 0 1.986499 -0.162240 -0.613752 16 8 0 1.440140 1.191055 -0.524899 17 1 0 0.011925 2.763266 0.585883 18 1 0 1.236817 -0.562587 1.779557 19 6 0 -0.865694 0.793775 0.522596 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0318129 0.6908740 0.5920905 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6196816311 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) = -0.383953680216E-02 A.U. after 22 cycles NFock= 21 Conv=0.85D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.61D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=9.30D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.60D-04 Max=6.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.31D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.85D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.53D-06 Max=9.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=6.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.75D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.66D-08 Max=3.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.13D-09 Max=5.17D-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 -- -1.16855 -1.10140 -1.08005 -1.01686 -0.99057 Alpha occ. eigenvalues -- -0.90421 -0.84860 -0.77567 -0.75101 -0.71708 Alpha occ. eigenvalues -- -0.63592 -0.61256 -0.59198 -0.56598 -0.54683 Alpha occ. eigenvalues -- -0.54065 -0.52990 -0.51765 -0.51326 -0.49675 Alpha occ. eigenvalues -- -0.48063 -0.45749 -0.44722 -0.43585 -0.42883 Alpha occ. eigenvalues -- -0.39942 -0.37737 -0.34474 -0.31032 Alpha virt. eigenvalues -- -0.03628 -0.01687 0.02099 0.03058 0.04153 Alpha virt. eigenvalues -- 0.08855 0.09940 0.14066 0.14182 0.15911 Alpha virt. eigenvalues -- 0.16752 0.17980 0.18522 0.19040 0.20348 Alpha virt. eigenvalues -- 0.20542 0.20827 0.21087 0.21374 0.22086 Alpha virt. eigenvalues -- 0.22290 0.22428 0.23693 0.27309 0.28271 Alpha virt. eigenvalues -- 0.28852 0.29411 0.32511 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.052492 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.263282 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.788275 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.061875 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.227599 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824205 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859585 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839579 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.554564 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.057893 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858426 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845657 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.855792 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.630374 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.804612 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.632617 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853406 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822557 19 C 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 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 C 4.167209 Mulliken charges: 1 1 C -0.052492 2 C -0.263282 3 C 0.211725 4 C -0.061875 5 C -0.227599 6 H 0.175795 7 H 0.140415 8 H 0.160421 9 C -0.554564 10 C -0.057893 11 H 0.141574 12 H 0.154343 13 H 0.144208 14 O -0.630374 15 S 1.195388 16 O -0.632617 17 H 0.146594 18 H 0.177443 19 C -0.167209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087923 2 C -0.102861 3 C 0.211725 4 C 0.079698 5 C -0.073256 9 C -0.201326 10 C 0.232910 14 O -0.630374 15 S 1.195388 16 O -0.632617 19 C -0.167209 APT charges: 1 1 C -0.052492 2 C -0.263282 3 C 0.211725 4 C -0.061875 5 C -0.227599 6 H 0.175795 7 H 0.140415 8 H 0.160421 9 C -0.554564 10 C -0.057893 11 H 0.141574 12 H 0.154343 13 H 0.144208 14 O -0.630374 15 S 1.195388 16 O -0.632617 17 H 0.146594 18 H 0.177443 19 C -0.167209 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087923 2 C -0.102861 3 C 0.211725 4 C 0.079698 5 C -0.073256 9 C -0.201326 10 C 0.232910 14 O -0.630374 15 S 1.195388 16 O -0.632617 19 C -0.167209 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6287 Y= 0.6987 Z= -0.4740 Tot= 2.7610 N-N= 3.376196816311D+02 E-N=-6.037629099451D+02 KE=-3.430939899867D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.909 -15.316 107.124 16.232 -1.835 38.985 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 -0.000008582 0.000010547 0.000010248 2 6 0.000020235 0.000010977 -0.000008115 3 6 -0.000010003 0.000002405 -0.000005405 4 6 0.000014702 0.000005180 -0.000003662 5 6 -0.000004763 -0.000016885 -0.000000529 6 1 -0.000003515 -0.000013380 -0.000001189 7 1 0.000001648 -0.000002063 -0.000002703 8 1 -0.000004564 -0.000007239 -0.000002357 9 6 -0.003066488 -0.002086724 -0.003774189 10 6 -0.002223167 0.000883097 -0.002319536 11 1 -0.000003732 0.000001782 -0.000001409 12 1 0.000001867 0.000002847 0.000002184 13 1 0.000004211 0.000005264 0.000007137 14 8 -0.000001327 0.000005638 -0.000009258 15 16 0.003073559 0.002082453 0.003801625 16 8 0.002224077 -0.000860732 0.002296571 17 1 -0.000000903 0.000010503 -0.000000524 18 1 -0.000005275 -0.000004946 0.000003204 19 6 -0.000007980 -0.000028724 0.000007907 ------------------------------------------------------------------- Cartesian Forces: Max 0.003801625 RMS 0.001172083 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014520372 RMS 0.002970599 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09408 0.00736 0.00873 0.00941 0.01129 Eigenvalues --- 0.01629 0.01986 0.02276 0.02296 0.02478 Eigenvalues --- 0.02565 0.02801 0.03044 0.03287 0.04590 Eigenvalues --- 0.04956 0.06438 0.07185 0.07901 0.08582 Eigenvalues --- 0.10270 0.10767 0.10946 0.11138 0.11241 Eigenvalues --- 0.11437 0.14317 0.14866 0.15068 0.16502 Eigenvalues --- 0.20629 0.24230 0.25837 0.26251 0.26396 Eigenvalues --- 0.26633 0.27406 0.27511 0.28040 0.28072 Eigenvalues --- 0.29806 0.40740 0.41747 0.42627 0.45719 Eigenvalues --- 0.49659 0.62670 0.63507 0.66502 0.70756 Eigenvalues --- 0.90056 Eigenvectors required to have negative eigenvalues: R15 D16 D14 R19 D32 1 -0.71302 0.29692 0.25279 0.22556 -0.17590 R6 A25 R17 R7 D33 1 0.16904 -0.16313 0.14830 -0.14065 -0.13491 RFO step: Lambda0=1.568635659D-03 Lambda=-1.42590592D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02460301 RMS(Int)= 0.00035787 Iteration 2 RMS(Cart)= 0.00048214 RMS(Int)= 0.00016428 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00016428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56221 0.00039 0.00000 -0.00286 -0.00286 2.55935 R2 2.73146 0.00067 0.00000 0.00459 0.00459 2.73604 R3 2.06005 0.00000 0.00000 0.00007 0.00007 2.06012 R4 2.75731 -0.00023 0.00000 0.00348 0.00348 2.76079 R5 2.05802 -0.00001 0.00000 0.00037 0.00037 2.05840 R6 2.59979 0.00077 0.00000 -0.00614 -0.00614 2.59365 R7 2.74653 -0.00243 0.00000 0.01021 0.01021 2.75674 R8 2.56290 0.00027 0.00000 -0.00379 -0.00379 2.55911 R9 2.06086 0.00000 0.00000 0.00015 0.00015 2.06101 R10 2.74908 -0.00038 0.00000 0.00740 0.00740 2.75649 R11 2.05495 0.00000 0.00000 0.00044 0.00044 2.05539 R12 2.04391 -0.00001 0.00000 0.00200 0.00200 2.04590 R13 2.04805 0.00001 0.00000 0.00274 0.00274 2.05079 R14 2.04988 0.00000 0.00000 -0.00181 -0.00181 2.04807 R15 3.77945 -0.00745 0.00000 0.13355 0.13355 3.91300 R16 2.04958 -0.00001 0.00000 -0.00174 -0.00174 2.04784 R17 2.60610 -0.00265 0.00000 -0.01565 -0.01565 2.59046 R18 2.69949 0.00000 0.00000 -0.00040 -0.00040 2.69909 R19 2.76302 0.00055 0.00000 -0.01492 -0.01492 2.74810 A1 2.10830 0.00012 0.00000 0.00038 0.00038 2.10868 A2 2.11975 -0.00006 0.00000 0.00131 0.00131 2.12106 A3 2.05513 -0.00006 0.00000 -0.00169 -0.00169 2.05344 A4 2.12122 -0.00075 0.00000 0.00129 0.00129 2.12251 A5 2.11785 0.00040 0.00000 0.00050 0.00050 2.11836 A6 2.04392 0.00035 0.00000 -0.00178 -0.00178 2.04214 A7 2.10297 0.00269 0.00000 -0.00034 -0.00035 2.10262 A8 2.05164 0.00038 0.00000 -0.00056 -0.00056 2.05108 A9 2.12180 -0.00326 0.00000 0.00083 0.00083 2.12263 A10 2.11562 0.00053 0.00000 0.00157 0.00157 2.11719 A11 2.12234 -0.00106 0.00000 0.00152 0.00152 2.12386 A12 2.04516 0.00052 0.00000 -0.00308 -0.00308 2.04207 A13 2.09620 0.00001 0.00000 0.00122 0.00122 2.09742 A14 2.06083 -0.00001 0.00000 -0.00225 -0.00225 2.05858 A15 2.12615 0.00000 0.00000 0.00103 0.00103 2.12719 A16 2.12439 0.00001 0.00000 0.00130 0.00130 2.12568 A17 2.14627 0.00000 0.00000 -0.00043 -0.00043 2.14584 A18 1.94807 0.00000 0.00000 -0.00053 -0.00053 1.94754 A19 1.49270 0.00024 0.00000 -0.05213 -0.05198 1.44073 A20 1.98290 -0.00028 0.00000 -0.00334 -0.00361 1.97928 A21 2.15632 -0.00065 0.00000 0.00844 0.00742 2.16374 A22 1.70236 0.00877 0.00000 0.02120 0.02125 1.72362 A23 1.69256 -0.01134 0.00000 -0.02174 -0.02155 1.67101 A24 2.12522 0.00159 0.00000 0.00592 0.00556 2.13078 A25 2.23760 0.00002 0.00000 0.00733 0.00733 2.24493 A26 2.13719 -0.01452 0.00000 -0.00805 -0.00805 2.12913 A27 2.06615 0.00126 0.00000 -0.00379 -0.00379 2.06236 A28 2.10543 -0.00708 0.00000 0.00482 0.00481 2.11024 A29 2.10259 0.00564 0.00000 -0.00029 -0.00030 2.10230 D1 0.02183 0.00057 0.00000 -0.00123 -0.00123 0.02060 D2 -3.14113 0.00109 0.00000 -0.00044 -0.00044 -3.14156 D3 -3.12108 -0.00011 0.00000 -0.00098 -0.00098 -3.12205 D4 -0.00085 0.00041 0.00000 -0.00018 -0.00018 -0.00103 D5 -0.00384 -0.00044 0.00000 -0.00101 -0.00101 -0.00485 D6 3.13529 -0.00055 0.00000 -0.00060 -0.00061 3.13469 D7 3.13902 0.00022 0.00000 -0.00126 -0.00126 3.13776 D8 -0.00503 0.00010 0.00000 -0.00085 -0.00085 -0.00589 D9 -3.03064 0.00226 0.00000 0.00252 0.00251 -3.02813 D10 -0.01196 0.00031 0.00000 0.00187 0.00187 -0.01008 D11 0.13145 0.00176 0.00000 0.00173 0.00173 0.13317 D12 -3.13305 -0.00019 0.00000 0.00109 0.00109 -3.13196 D13 -0.01739 -0.00087 0.00000 -0.01635 -0.01635 -0.03373 D14 -2.74909 -0.00087 0.00000 -0.01726 -0.01726 -2.76635 D15 -3.03106 0.00087 0.00000 -0.01558 -0.01558 -3.04664 D16 0.52043 0.00087 0.00000 -0.01649 -0.01649 0.50394 D17 -0.01458 -0.00132 0.00000 -0.00030 -0.00030 -0.01488 D18 -3.01301 -0.00037 0.00000 -0.00613 -0.00613 -3.01914 D19 3.00270 -0.00284 0.00000 -0.00104 -0.00104 3.00166 D20 0.00427 -0.00189 0.00000 -0.00687 -0.00687 -0.00259 D21 3.13106 -0.00008 0.00000 0.00145 0.00145 3.13251 D22 -0.00798 0.00004 0.00000 0.00104 0.00103 -0.00695 D23 -0.02384 -0.00060 0.00000 0.00253 0.00253 -0.02132 D24 3.12030 -0.00048 0.00000 0.00211 0.00211 3.12241 D25 0.03273 0.00150 0.00000 -0.00190 -0.00189 0.03083 D26 3.03139 -0.00053 0.00000 0.00436 0.00435 3.03574 D27 -3.12166 0.00099 0.00000 -0.00083 -0.00083 -3.12249 D28 -0.12299 -0.00103 0.00000 0.00542 0.00541 -0.11758 D29 1.13278 0.00038 0.00000 0.02133 0.02207 1.15485 D30 3.10954 -0.00012 0.00000 0.01160 0.01151 3.12105 D31 -1.01905 0.00086 0.00000 0.01749 0.01684 -1.00221 D32 -0.46432 -0.00054 0.00000 0.06010 0.06020 -0.40412 D33 2.82343 0.00081 0.00000 0.05443 0.05451 2.87795 D34 1.09331 -0.00783 0.00000 -0.01615 -0.01619 1.07712 D35 -1.90212 -0.00647 0.00000 -0.02183 -0.02188 -1.92400 D36 2.89745 -0.00435 0.00000 -0.00340 -0.00344 2.89401 D37 -0.09798 -0.00299 0.00000 -0.00908 -0.00913 -0.10711 D38 -1.77236 -0.00002 0.00000 -0.03297 -0.03297 -1.80533 Item Value Threshold Converged? Maximum Force 0.014520 0.000450 NO RMS Force 0.002971 0.000300 NO Maximum Displacement 0.118716 0.001800 NO RMS Displacement 0.024721 0.001200 NO Predicted change in Energy= 7.228615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.557269 0.200676 -0.007310 2 6 0 -2.706064 0.646947 0.554271 3 6 0 -3.703600 -0.274635 1.092758 4 6 0 -2.183988 -2.119124 0.348951 5 6 0 -1.287316 -1.217553 -0.116960 6 1 0 -5.157019 1.248150 1.528997 7 1 0 -0.805693 0.890053 -0.392488 8 1 0 -2.918396 1.711754 0.641346 9 6 0 -4.915785 0.192741 1.535400 10 6 0 -4.370654 -2.631239 1.343905 11 1 0 -2.003343 -3.191675 0.268343 12 1 0 -0.353113 -1.524179 -0.582001 13 1 0 -5.191710 -2.432424 2.022838 14 8 0 -7.542341 -0.200211 0.283930 15 16 0 -6.275458 -0.698107 -0.148658 16 8 0 -5.761931 -2.056819 -0.078091 17 1 0 -4.279679 -3.676515 1.072869 18 1 0 -5.540639 -0.355405 2.233126 19 6 0 -3.424815 -1.703083 0.993138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354349 0.000000 3 C 2.458212 1.460945 0.000000 4 C 2.429233 2.822387 2.502920 0.000000 5 C 1.447851 2.437162 2.861983 1.354224 0.000000 6 H 4.051622 2.705312 2.149791 4.644346 4.874779 7 H 1.090170 2.137022 3.458370 3.391840 2.179423 8 H 2.134661 1.089257 2.183130 3.911582 3.437484 9 C 3.695895 2.460037 1.372502 3.770291 4.229067 10 C 4.214340 3.760437 2.462036 2.456359 3.693184 11 H 3.432640 3.912876 3.475581 1.090641 2.135020 12 H 2.180686 3.397247 3.948664 2.138396 1.087667 13 H 4.925838 4.221096 2.781290 3.456363 4.615077 14 O 6.005549 4.917351 3.923732 5.691959 6.349885 15 S 4.805111 3.878640 2.887021 4.359704 5.015215 16 O 4.772889 4.128989 2.963746 3.603875 4.552807 17 H 4.859107 4.630069 3.450370 2.709510 4.051719 18 H 4.603913 3.443556 2.163718 4.234138 4.935278 19 C 2.848319 2.496367 1.458804 1.458670 2.457022 6 7 8 9 10 6 H 0.000000 7 H 4.770155 0.000000 8 H 2.452404 2.491490 0.000000 9 C 1.082646 4.593022 2.663886 0.000000 10 C 3.962611 5.303160 4.632950 2.882482 0.000000 11 H 5.589899 4.304831 5.002007 4.641339 2.659903 12 H 5.934614 2.463588 4.306800 5.314996 4.590788 13 H 3.713719 6.009143 4.924498 2.684255 1.083795 14 O 3.055766 6.857744 5.016396 2.935880 4.134373 15 S 2.802382 5.700880 4.207303 2.340592 3.097260 16 O 3.724442 5.774703 4.775502 2.894795 2.070672 17 H 5.022958 5.921942 5.574293 3.948381 1.083669 18 H 1.792861 5.555604 3.699063 1.085232 2.709059 19 C 3.463734 3.937527 3.470061 2.472082 1.370811 11 12 13 14 15 11 H 0.000000 12 H 2.495373 0.000000 13 H 3.717580 5.569750 0.000000 14 O 6.295205 7.361232 3.678592 0.000000 15 S 4.964145 5.995361 2.982910 1.428295 0.000000 16 O 3.941433 5.458291 2.209102 2.597675 1.454231 17 H 2.462527 4.773790 1.811630 4.832399 3.787634 18 H 4.941384 6.016761 2.116597 2.798260 2.516008 19 C 2.182159 3.456649 2.171207 4.440228 3.231074 16 17 18 19 16 O 0.000000 17 H 2.478950 0.000000 18 H 2.878455 3.737110 0.000000 19 C 2.595143 2.152112 2.798307 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720740 -1.136910 -0.449609 2 6 0 -1.566121 -1.554857 0.121737 3 6 0 -0.583303 -0.608090 0.643333 4 6 0 -2.129496 1.198537 -0.137689 5 6 0 -3.011862 0.274701 -0.587002 6 1 0 0.892280 -2.100061 1.110541 7 1 0 -3.461331 -1.844865 -0.822159 8 1 0 -1.337903 -2.614456 0.229652 9 6 0 0.635177 -1.048483 1.096238 10 6 0 0.047859 1.762722 0.849488 11 1 0 -2.326157 2.266482 -0.239254 12 1 0 -3.949943 0.558149 -1.058892 13 1 0 0.870893 1.589487 1.533020 14 8 0 3.257218 -0.640272 -0.159808 15 16 0 1.983572 -0.169999 -0.603312 16 8 0 1.449555 1.181928 -0.559629 17 1 0 -0.058471 2.801067 0.558155 18 1 0 1.250762 -0.477576 1.783880 19 6 0 -0.883424 0.813797 0.515760 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0188703 0.6913178 0.5922692 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4458361461 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: "H:\Transition structures\XYLYLENE-SO2-exo-TS-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.011209 0.000456 -0.004587 Ang= 1.39 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) = -0.373071676478E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145421 -0.000196779 -0.000071664 2 6 -0.000206410 -0.000045838 0.000160542 3 6 0.000589500 -0.000219027 -0.000104579 4 6 -0.000237067 -0.000042205 0.000211048 5 6 0.000087199 0.000264318 -0.000042591 6 1 0.000048467 0.000036742 0.000074532 7 1 -0.000004388 0.000000570 -0.000001506 8 1 0.000002683 -0.000001625 -0.000001987 9 6 -0.000664937 -0.000109331 -0.000212712 10 6 -0.001118189 -0.000097384 -0.000557769 11 1 0.000000601 0.000002710 -0.000005306 12 1 -0.000006966 -0.000001490 -0.000006529 13 1 -0.000054074 -0.000028051 0.000108476 14 8 -0.000062651 0.000002251 0.000016916 15 16 0.000006372 0.000879963 -0.000005821 16 8 0.000491854 -0.001037956 0.000493033 17 1 0.000114047 -0.000170287 0.000177472 18 1 0.000100738 0.000041939 0.000178980 19 6 0.000767801 0.000721481 -0.000410535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001118189 RMS 0.000339140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000843602 RMS 0.000198946 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08685 0.00731 0.00865 0.00930 0.01129 Eigenvalues --- 0.01631 0.01935 0.02272 0.02292 0.02491 Eigenvalues --- 0.02571 0.02783 0.03045 0.03271 0.04590 Eigenvalues --- 0.04938 0.06435 0.07195 0.07883 0.08583 Eigenvalues --- 0.10270 0.10767 0.10946 0.11139 0.11242 Eigenvalues --- 0.11458 0.14317 0.14866 0.15068 0.16502 Eigenvalues --- 0.20633 0.24177 0.25833 0.26251 0.26396 Eigenvalues --- 0.26631 0.27405 0.27511 0.28039 0.28071 Eigenvalues --- 0.29828 0.40740 0.41747 0.42628 0.45720 Eigenvalues --- 0.49672 0.62658 0.63507 0.66508 0.70754 Eigenvalues --- 0.90046 Eigenvectors required to have negative eigenvalues: R15 D16 D14 R19 D32 1 -0.70572 0.30816 0.26085 0.21972 -0.17495 R6 A25 R17 R7 D34 1 0.16770 -0.16616 0.14296 -0.13892 -0.13784 RFO step: Lambda0=1.878024295D-05 Lambda=-1.51496724D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00479746 RMS(Int)= 0.00001626 Iteration 2 RMS(Cart)= 0.00002585 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55935 0.00015 0.00000 -0.00012 -0.00012 2.55923 R2 2.73604 -0.00013 0.00000 0.00021 0.00021 2.73626 R3 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76079 -0.00016 0.00000 0.00023 0.00023 2.76101 R5 2.05840 0.00000 0.00000 -0.00002 -0.00002 2.05838 R6 2.59365 0.00046 0.00000 -0.00108 -0.00108 2.59258 R7 2.75674 -0.00035 0.00000 0.00085 0.00085 2.75759 R8 2.55911 0.00017 0.00000 -0.00003 -0.00003 2.55908 R9 2.06101 0.00000 0.00000 -0.00001 -0.00001 2.06100 R10 2.75649 -0.00021 0.00000 -0.00005 -0.00005 2.75644 R11 2.05539 0.00000 0.00000 -0.00001 -0.00001 2.05538 R12 2.04590 0.00002 0.00000 -0.00010 -0.00010 2.04580 R13 2.05079 0.00004 0.00000 -0.00028 -0.00028 2.05051 R14 2.04807 0.00010 0.00000 0.00029 0.00029 2.04837 R15 3.91300 -0.00068 0.00000 0.00854 0.00854 3.92154 R16 2.04784 0.00013 0.00000 0.00021 0.00021 2.04804 R17 2.59046 0.00079 0.00000 -0.00023 -0.00023 2.59023 R18 2.69909 0.00006 0.00000 -0.00072 -0.00072 2.69837 R19 2.74810 0.00084 0.00000 -0.00021 -0.00021 2.74789 A1 2.10868 -0.00002 0.00000 0.00012 0.00012 2.10880 A2 2.12106 0.00001 0.00000 0.00000 0.00000 2.12106 A3 2.05344 0.00001 0.00000 -0.00012 -0.00012 2.05332 A4 2.12251 -0.00005 0.00000 -0.00006 -0.00006 2.12245 A5 2.11836 0.00002 0.00000 0.00009 0.00009 2.11845 A6 2.04214 0.00003 0.00000 -0.00003 -0.00003 2.04211 A7 2.10262 0.00019 0.00000 0.00051 0.00051 2.10313 A8 2.05108 0.00006 0.00000 -0.00012 -0.00012 2.05096 A9 2.12263 -0.00025 0.00000 -0.00022 -0.00022 2.12240 A10 2.11719 0.00003 0.00000 0.00007 0.00007 2.11726 A11 2.12386 -0.00007 0.00000 -0.00007 -0.00007 2.12379 A12 2.04207 0.00004 0.00000 0.00001 0.00001 2.04208 A13 2.09742 -0.00003 0.00000 0.00014 0.00014 2.09756 A14 2.05858 0.00002 0.00000 -0.00011 -0.00011 2.05847 A15 2.12719 0.00001 0.00000 -0.00002 -0.00002 2.12716 A16 2.12568 -0.00003 0.00000 0.00056 0.00055 2.12624 A17 2.14584 -0.00007 0.00000 0.00070 0.00070 2.14654 A18 1.94754 0.00002 0.00000 0.00035 0.00035 1.94789 A19 1.44073 0.00005 0.00000 -0.00548 -0.00548 1.43524 A20 1.97928 -0.00004 0.00000 -0.00121 -0.00121 1.97807 A21 2.16374 -0.00009 0.00000 0.00044 0.00044 2.16418 A22 1.72362 0.00031 0.00000 0.00421 0.00420 1.72782 A23 1.67101 -0.00026 0.00000 0.00183 0.00183 1.67284 A24 2.13078 0.00011 0.00000 0.00065 0.00065 2.13143 A25 2.24493 -0.00005 0.00000 0.00155 0.00155 2.24648 A26 2.12913 -0.00053 0.00000 -0.00127 -0.00127 2.12786 A27 2.06236 0.00012 0.00000 0.00003 0.00003 2.06239 A28 2.11024 -0.00044 0.00000 -0.00026 -0.00027 2.10998 A29 2.10230 0.00033 0.00000 0.00067 0.00067 2.10297 D1 0.02060 0.00000 0.00000 -0.00043 -0.00043 0.02017 D2 -3.14156 0.00001 0.00000 -0.00028 -0.00028 3.14134 D3 -3.12205 0.00000 0.00000 -0.00024 -0.00024 -3.12229 D4 -0.00103 0.00000 0.00000 -0.00010 -0.00010 -0.00113 D5 -0.00485 0.00000 0.00000 0.00005 0.00005 -0.00480 D6 3.13469 -0.00001 0.00000 0.00013 0.00013 3.13482 D7 3.13776 0.00001 0.00000 -0.00012 -0.00012 3.13764 D8 -0.00589 0.00000 0.00000 -0.00004 -0.00004 -0.00593 D9 -3.02813 0.00002 0.00000 -0.00159 -0.00159 -3.02972 D10 -0.01008 -0.00001 0.00000 -0.00008 -0.00008 -0.01016 D11 0.13317 0.00001 0.00000 -0.00173 -0.00173 0.13145 D12 -3.13196 -0.00001 0.00000 -0.00022 -0.00022 -3.13218 D13 -0.03373 -0.00008 0.00000 0.00004 0.00004 -0.03369 D14 -2.76635 0.00018 0.00000 -0.00495 -0.00495 -2.77130 D15 -3.04664 -0.00008 0.00000 -0.00154 -0.00154 -3.04818 D16 0.50394 0.00018 0.00000 -0.00653 -0.00653 0.49741 D17 -0.01488 0.00000 0.00000 0.00091 0.00091 -0.01397 D18 -3.01914 -0.00003 0.00000 -0.00277 -0.00276 -3.02190 D19 3.00166 0.00001 0.00000 0.00249 0.00249 3.00415 D20 -0.00259 -0.00002 0.00000 -0.00118 -0.00118 -0.00378 D21 3.13251 -0.00001 0.00000 0.00023 0.00023 3.13274 D22 -0.00695 0.00000 0.00000 0.00015 0.00015 -0.00680 D23 -0.02132 0.00000 0.00000 0.00083 0.00083 -0.02049 D24 3.12241 0.00001 0.00000 0.00075 0.00075 3.12316 D25 0.03083 0.00000 0.00000 -0.00131 -0.00131 0.02952 D26 3.03574 -0.00003 0.00000 0.00227 0.00227 3.03801 D27 -3.12249 0.00001 0.00000 -0.00074 -0.00074 -3.12322 D28 -0.11758 -0.00002 0.00000 0.00285 0.00285 -0.11474 D29 1.15485 0.00011 0.00000 0.00879 0.00879 1.16364 D30 3.12105 0.00006 0.00000 0.00661 0.00661 3.12766 D31 -1.00221 0.00018 0.00000 0.00869 0.00870 -0.99352 D32 -0.40412 -0.00002 0.00000 0.00839 0.00839 -0.39572 D33 2.87795 -0.00004 0.00000 0.00469 0.00469 2.88263 D34 1.07712 -0.00014 0.00000 0.00302 0.00302 1.08014 D35 -1.92400 -0.00015 0.00000 -0.00069 -0.00069 -1.92468 D36 2.89401 0.00009 0.00000 0.00951 0.00951 2.90352 D37 -0.10711 0.00007 0.00000 0.00580 0.00580 -0.10131 D38 -1.80533 -0.00002 0.00000 -0.01035 -0.01035 -1.81568 Item Value Threshold Converged? Maximum Force 0.000844 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.024653 0.001800 NO RMS Displacement 0.004806 0.001200 NO Predicted change in Energy= 1.817287D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.557805 0.201343 -0.007928 2 6 0 -2.705847 0.647461 0.555157 3 6 0 -3.703213 -0.274427 1.093763 4 6 0 -2.184161 -2.118881 0.347435 5 6 0 -1.288042 -1.216945 -0.118783 6 1 0 -5.155153 1.247594 1.536389 7 1 0 -0.806468 0.890816 -0.393382 8 1 0 -2.917872 1.712226 0.643364 9 6 0 -4.913800 0.192253 1.539734 10 6 0 -4.369453 -2.631242 1.346126 11 1 0 -2.003513 -3.191371 0.266106 12 1 0 -0.354291 -1.523213 -0.584957 13 1 0 -5.192481 -2.430783 2.022432 14 8 0 -7.541276 -0.193518 0.270884 15 16 0 -6.275830 -0.700617 -0.153901 16 8 0 -5.768825 -2.061275 -0.076305 17 1 0 -4.276083 -3.678191 1.082016 18 1 0 -5.539944 -0.358609 2.233924 19 6 0 -3.424756 -1.703268 0.992289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354285 0.000000 3 C 2.458223 1.461066 0.000000 4 C 2.429413 2.822757 2.503305 0.000000 5 C 1.447965 2.437289 2.862107 1.354208 0.000000 6 H 4.052218 2.705933 2.149557 4.644734 4.875253 7 H 1.090162 2.136958 3.458399 3.391921 2.179443 8 H 2.134650 1.089247 2.183211 3.911942 3.437624 9 C 3.695679 2.460012 1.371933 3.770125 4.228786 10 C 4.214543 3.760733 2.462141 2.456705 3.693412 11 H 3.432821 3.913241 3.475997 1.090634 2.135040 12 H 2.180711 3.397279 3.948778 2.138364 1.087662 13 H 4.925578 4.220407 2.780327 3.457294 4.615501 14 O 6.002964 4.916240 3.926117 5.693115 6.348399 15 S 4.805685 3.881347 2.890789 4.359423 5.014565 16 O 4.780879 4.137370 2.971302 3.610081 4.559837 17 H 4.860844 4.631899 3.451656 2.710571 4.053152 18 H 4.604007 3.444204 2.163477 4.233046 4.934637 19 C 2.848418 2.496766 1.459254 1.458645 2.456936 6 7 8 9 10 6 H 0.000000 7 H 4.770992 0.000000 8 H 2.453325 2.491502 0.000000 9 C 1.082593 4.592940 2.664118 0.000000 10 C 3.962183 5.303362 4.633215 2.881999 0.000000 11 H 5.590247 4.304892 5.002363 4.641207 2.660425 12 H 5.935129 2.463474 4.306830 5.314720 4.591115 13 H 3.710538 6.008851 4.923434 2.681600 1.083950 14 O 3.061354 6.853806 5.014625 2.943200 4.142355 15 S 2.812209 5.701222 4.211096 2.349626 3.100269 16 O 3.731754 5.782764 4.783844 2.901903 2.075190 17 H 5.024199 5.923753 5.576177 3.949244 1.083778 18 H 1.792904 5.556041 3.700473 1.085083 2.706122 19 C 3.463799 3.937612 3.470487 2.471830 1.370690 11 12 13 14 15 11 H 0.000000 12 H 2.495394 0.000000 13 H 3.719232 5.570479 0.000000 14 O 6.297139 7.358893 3.686477 0.000000 15 S 4.963160 5.993922 2.983881 1.427915 0.000000 16 O 3.946129 5.464926 2.207579 2.598199 1.454121 17 H 2.463184 4.775268 1.811130 4.843797 3.793736 18 H 4.939959 6.016094 2.111721 2.808221 2.521944 19 C 2.182137 3.456570 2.171480 4.443591 3.232288 16 17 18 19 16 O 0.000000 17 H 2.486847 0.000000 18 H 2.878996 3.734148 0.000000 19 C 2.600908 2.152471 2.797103 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720210 -1.137349 -0.451813 2 6 0 -1.567272 -1.555038 0.122955 3 6 0 -0.585152 -0.607869 0.645473 4 6 0 -2.129219 1.198554 -0.141436 5 6 0 -3.010602 0.274280 -0.591727 6 1 0 0.887891 -2.099026 1.122116 7 1 0 -3.460192 -1.845462 -0.825252 8 1 0 -1.339776 -2.614564 0.233002 9 6 0 0.630953 -1.047527 1.103719 10 6 0 0.045464 1.763146 0.852237 11 1 0 -2.325477 2.266405 -0.244682 12 1 0 -3.947475 0.557280 -1.066269 13 1 0 0.869475 1.588481 1.534472 14 8 0 3.255968 -0.648257 -0.166049 15 16 0 1.984354 -0.168583 -0.604059 16 8 0 1.457072 1.185682 -0.554999 17 1 0 -0.062638 2.803105 0.566977 18 1 0 1.246946 -0.473668 1.788295 19 6 0 -0.884419 0.814368 0.514704 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0128400 0.6907543 0.5919440 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3300982891 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: "H:\Transition structures\XYLYLENE-SO2-exo-TS-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 0.000301 0.000201 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372761289407E-02 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016852 -0.000020869 -0.000006333 2 6 -0.000020813 -0.000003545 0.000016212 3 6 0.000027461 -0.000038277 -0.000040951 4 6 -0.000023715 0.000004184 0.000022751 5 6 0.000004970 0.000028845 -0.000003271 6 1 -0.000011587 -0.000019283 -0.000020665 7 1 -0.000000926 -0.000000203 -0.000000328 8 1 -0.000000771 0.000000146 -0.000001154 9 6 -0.000117220 -0.000035201 -0.000042145 10 6 -0.000141009 -0.000017646 -0.000076065 11 1 0.000000291 0.000000630 -0.000000452 12 1 -0.000000067 -0.000000428 -0.000000344 13 1 0.000015088 -0.000002304 0.000014479 14 8 0.000012394 0.000002166 0.000007716 15 16 0.000093781 0.000108124 0.000054210 16 8 0.000030007 -0.000055006 0.000108784 17 1 0.000033556 -0.000003902 -0.000004594 18 1 0.000004682 0.000010389 -0.000011839 19 6 0.000077026 0.000042181 -0.000016010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141009 RMS 0.000041937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000400476 RMS 0.000091808 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07316 0.00457 0.00770 0.00903 0.01125 Eigenvalues --- 0.01629 0.01810 0.02242 0.02286 0.02435 Eigenvalues --- 0.02582 0.02767 0.03045 0.03261 0.04592 Eigenvalues --- 0.04925 0.06450 0.07195 0.07852 0.08584 Eigenvalues --- 0.10269 0.10768 0.10946 0.11140 0.11242 Eigenvalues --- 0.11485 0.14318 0.14866 0.15066 0.16502 Eigenvalues --- 0.20635 0.24057 0.25821 0.26251 0.26392 Eigenvalues --- 0.26617 0.27404 0.27510 0.28035 0.28068 Eigenvalues --- 0.29727 0.40738 0.41747 0.42603 0.45713 Eigenvalues --- 0.49679 0.62654 0.63507 0.66516 0.70754 Eigenvalues --- 0.90168 Eigenvectors required to have negative eigenvalues: R15 D16 D14 R19 A25 1 -0.71896 0.30830 0.26320 0.21902 -0.16947 R6 D32 R17 R7 D34 1 0.16425 -0.15436 0.14152 -0.13780 -0.12469 RFO step: Lambda0=1.770401519D-06 Lambda=-2.59412957D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00260229 RMS(Int)= 0.00000568 Iteration 2 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55923 0.00003 0.00000 -0.00003 -0.00003 2.55920 R2 2.73626 0.00000 0.00000 0.00004 0.00004 2.73630 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76101 -0.00002 0.00000 0.00001 0.00001 2.76103 R5 2.05838 0.00000 0.00000 0.00002 0.00002 2.05840 R6 2.59258 0.00007 0.00000 -0.00004 -0.00004 2.59254 R7 2.75759 -0.00009 0.00000 0.00021 0.00021 2.75780 R8 2.55908 0.00002 0.00000 -0.00005 -0.00005 2.55903 R9 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R10 2.75644 -0.00004 0.00000 0.00013 0.00013 2.75657 R11 2.05538 0.00000 0.00000 0.00002 0.00002 2.05541 R12 2.04580 -0.00002 0.00000 0.00002 0.00002 2.04583 R13 2.05051 -0.00002 0.00000 0.00003 0.00003 2.05054 R14 2.04837 0.00000 0.00000 -0.00009 -0.00009 2.04827 R15 3.92154 -0.00019 0.00000 0.00585 0.00585 3.92739 R16 2.04804 0.00001 0.00000 0.00000 0.00000 2.04805 R17 2.59023 -0.00002 0.00000 -0.00032 -0.00032 2.58991 R18 2.69837 -0.00001 0.00000 -0.00005 -0.00005 2.69832 R19 2.74789 0.00006 0.00000 -0.00030 -0.00030 2.74759 A1 2.10880 0.00000 0.00000 -0.00003 -0.00003 2.10877 A2 2.12106 0.00000 0.00000 0.00003 0.00003 2.12109 A3 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A4 2.12245 -0.00002 0.00000 0.00002 0.00002 2.12247 A5 2.11845 0.00001 0.00000 0.00000 0.00000 2.11845 A6 2.04211 0.00001 0.00000 -0.00001 -0.00001 2.04210 A7 2.10313 0.00008 0.00000 -0.00010 -0.00010 2.10303 A8 2.05096 0.00001 0.00000 0.00007 0.00007 2.05103 A9 2.12240 -0.00010 0.00000 0.00005 0.00005 2.12246 A10 2.11726 0.00002 0.00000 -0.00002 -0.00002 2.11724 A11 2.12379 -0.00004 0.00000 0.00007 0.00007 2.12386 A12 2.04208 0.00002 0.00000 -0.00005 -0.00005 2.04203 A13 2.09756 0.00000 0.00000 0.00004 0.00004 2.09760 A14 2.05847 0.00000 0.00000 -0.00003 -0.00003 2.05843 A15 2.12716 0.00000 0.00000 -0.00001 -0.00001 2.12715 A16 2.12624 0.00001 0.00000 0.00011 0.00011 2.12634 A17 2.14654 0.00001 0.00000 -0.00001 -0.00001 2.14653 A18 1.94789 -0.00001 0.00000 0.00006 0.00006 1.94795 A19 1.43524 0.00003 0.00000 -0.00355 -0.00355 1.43169 A20 1.97807 0.00001 0.00000 0.00014 0.00014 1.97821 A21 2.16418 -0.00005 0.00000 0.00047 0.00047 2.16465 A22 1.72782 0.00029 0.00000 0.00221 0.00221 1.73003 A23 1.67284 -0.00036 0.00000 -0.00006 -0.00006 1.67278 A24 2.13143 0.00005 0.00000 -0.00039 -0.00039 2.13104 A25 2.24648 0.00001 0.00000 0.00049 0.00049 2.24697 A26 2.12786 -0.00040 0.00000 0.00037 0.00037 2.12824 A27 2.06239 0.00005 0.00000 -0.00017 -0.00017 2.06221 A28 2.10998 -0.00026 0.00000 0.00029 0.00029 2.11027 A29 2.10297 0.00021 0.00000 0.00000 0.00000 2.10297 D1 0.02017 0.00002 0.00000 0.00000 0.00000 0.02017 D2 3.14134 0.00003 0.00000 0.00011 0.00011 3.14145 D3 -3.12229 0.00000 0.00000 -0.00005 -0.00005 -3.12234 D4 -0.00113 0.00001 0.00000 0.00006 0.00006 -0.00107 D5 -0.00480 -0.00001 0.00000 -0.00012 -0.00012 -0.00491 D6 3.13482 -0.00002 0.00000 -0.00013 -0.00013 3.13469 D7 3.13764 0.00001 0.00000 -0.00007 -0.00007 3.13757 D8 -0.00593 0.00000 0.00000 -0.00009 -0.00009 -0.00602 D9 -3.02972 0.00006 0.00000 -0.00004 -0.00004 -3.02977 D10 -0.01016 0.00001 0.00000 0.00013 0.00013 -0.01003 D11 0.13145 0.00005 0.00000 -0.00015 -0.00015 0.13129 D12 -3.13218 -0.00001 0.00000 0.00002 0.00002 -3.13216 D13 -0.03369 0.00000 0.00000 -0.00028 -0.00028 -0.03397 D14 -2.77130 -0.00003 0.00000 -0.00078 -0.00078 -2.77208 D15 -3.04818 0.00005 0.00000 -0.00047 -0.00047 -3.04864 D16 0.49741 0.00002 0.00000 -0.00097 -0.00097 0.49644 D17 -0.01397 -0.00004 0.00000 -0.00015 -0.00015 -0.01412 D18 -3.02190 -0.00001 0.00000 -0.00114 -0.00114 -3.02305 D19 3.00415 -0.00008 0.00000 0.00002 0.00002 3.00417 D20 -0.00378 -0.00005 0.00000 -0.00097 -0.00097 -0.00475 D21 3.13274 -0.00001 0.00000 0.00000 0.00000 3.13274 D22 -0.00680 0.00000 0.00000 0.00002 0.00002 -0.00678 D23 -0.02049 -0.00002 0.00000 0.00009 0.00009 -0.02039 D24 3.12316 -0.00001 0.00000 0.00011 0.00011 3.12327 D25 0.02952 0.00004 0.00000 0.00004 0.00004 0.02956 D26 3.03801 -0.00002 0.00000 0.00105 0.00105 3.03906 D27 -3.12322 0.00003 0.00000 0.00012 0.00012 -3.12310 D28 -0.11474 -0.00004 0.00000 0.00114 0.00114 -0.11360 D29 1.16364 0.00005 0.00000 0.00719 0.00719 1.17083 D30 3.12766 0.00004 0.00000 0.00674 0.00673 3.13439 D31 -0.99352 0.00007 0.00000 0.00682 0.00682 -0.98669 D32 -0.39572 -0.00003 0.00000 0.00265 0.00265 -0.39307 D33 2.88263 0.00002 0.00000 0.00164 0.00164 2.88428 D34 1.08014 -0.00024 0.00000 -0.00166 -0.00166 1.07848 D35 -1.92468 -0.00020 0.00000 -0.00267 -0.00267 -1.92735 D36 2.90352 -0.00012 0.00000 0.00087 0.00087 2.90439 D37 -0.10131 -0.00008 0.00000 -0.00013 -0.00013 -0.10144 D38 -1.81568 0.00003 0.00000 -0.00740 -0.00740 -1.82308 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.014630 0.001800 NO RMS Displacement 0.002599 0.001200 NO Predicted change in Energy=-4.119023D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558585 0.201551 -0.008270 2 6 0 -2.706749 0.647099 0.554983 3 6 0 -3.703596 -0.275267 1.093753 4 6 0 -2.183682 -2.119005 0.347324 5 6 0 -1.288172 -1.216635 -0.119142 6 1 0 -5.156014 1.246232 1.536871 7 1 0 -0.807651 0.891371 -0.393890 8 1 0 -2.919334 1.711768 0.643127 9 6 0 -4.914262 0.190969 1.539912 10 6 0 -4.367863 -2.632645 1.347587 11 1 0 -2.002483 -3.191407 0.265959 12 1 0 -0.354387 -1.522445 -0.585576 13 1 0 -5.191726 -2.432505 2.022889 14 8 0 -7.539030 -0.185776 0.266038 15 16 0 -6.274461 -0.698754 -0.154187 16 8 0 -5.772755 -2.061009 -0.073254 17 1 0 -4.273191 -3.679640 1.084117 18 1 0 -5.540416 -0.360447 2.233682 19 6 0 -3.424459 -1.704103 0.992442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354270 0.000000 3 C 2.458227 1.461073 0.000000 4 C 2.429440 2.822774 2.503331 0.000000 5 C 1.447988 2.437275 2.862090 1.354179 0.000000 6 H 4.052199 2.705912 2.149612 4.644847 4.875274 7 H 1.090163 2.136962 3.458413 3.391935 2.179467 8 H 2.134645 1.089258 2.183218 3.911970 3.437628 9 C 3.695612 2.459929 1.371914 3.770188 4.228752 10 C 4.214625 3.760883 2.462299 2.456624 3.693356 11 H 3.432843 3.913266 3.476046 1.090641 2.135009 12 H 2.180720 3.397264 3.948771 2.138342 1.087674 13 H 4.925807 4.220642 2.780558 3.457475 4.615666 14 O 5.999249 4.912037 3.924752 5.694185 6.346989 15 S 4.803262 3.878506 2.888952 4.359255 5.013233 16 O 4.783579 4.138710 2.971901 3.614096 4.563612 17 H 4.860662 4.631888 3.451708 2.710072 4.052723 18 H 4.604038 3.444248 2.163470 4.233029 4.934614 19 C 2.848583 2.496923 1.459367 1.458715 2.457023 6 7 8 9 10 6 H 0.000000 7 H 4.770957 0.000000 8 H 2.453211 2.491518 0.000000 9 C 1.082605 4.592865 2.663981 0.000000 10 C 3.962663 5.303446 4.633404 2.882419 0.000000 11 H 5.590404 4.304892 5.002399 4.641323 2.660293 12 H 5.935148 2.463473 4.306831 5.314692 4.591041 13 H 3.710875 6.009084 4.923669 2.681953 1.083900 14 O 3.056866 6.848885 5.008440 2.941786 4.148882 15 S 2.809550 5.698418 4.207518 2.347705 3.103285 16 O 3.729707 5.785466 4.784251 2.900124 2.078287 17 H 5.024797 5.923564 5.576261 3.949726 1.083780 18 H 1.792967 5.556100 3.700543 1.085101 2.706091 19 C 3.463981 3.937776 3.470640 2.471950 1.370522 11 12 13 14 15 11 H 0.000000 12 H 2.495349 0.000000 13 H 3.719410 5.570651 0.000000 14 O 6.299776 7.357379 3.693800 0.000000 15 S 4.963834 5.992649 2.986280 1.427890 0.000000 16 O 3.950673 5.469116 2.206676 2.598336 1.453960 17 H 2.462492 4.774766 1.811173 4.852015 3.797916 18 H 4.939963 6.016091 2.111739 2.810088 2.520950 19 C 2.182170 3.456658 2.171549 4.445523 3.232336 16 17 18 19 16 O 0.000000 17 H 2.491619 0.000000 18 H 2.875386 3.734220 0.000000 19 C 2.603379 2.152092 2.797027 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718005 -1.140659 -0.450502 2 6 0 -1.564659 -1.555399 0.125546 3 6 0 -0.584227 -0.605674 0.646613 4 6 0 -2.130883 1.196802 -0.144334 5 6 0 -3.010531 0.270267 -0.593279 6 1 0 0.890766 -2.093763 1.127052 7 1 0 -3.456717 -1.850645 -0.822902 8 1 0 -1.335490 -2.614357 0.237667 9 6 0 0.632302 -1.042670 1.106221 10 6 0 0.041790 1.766985 0.850343 11 1 0 -2.328814 2.264138 -0.249762 12 1 0 -3.947609 0.550858 -1.068873 13 1 0 0.866641 1.594859 1.532129 14 8 0 3.254673 -0.652236 -0.168468 15 16 0 1.983428 -0.168804 -0.603322 16 8 0 1.459935 1.186739 -0.553742 17 1 0 -0.068662 2.806304 0.563649 18 1 0 1.247495 -0.466259 1.789399 19 6 0 -0.885674 0.815967 0.513136 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110252 0.6909837 0.5919886 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3182737679 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: "H:\Transition structures\XYLYLENE-SO2-exo-TS-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000928 0.000050 -0.000271 Ang= 0.11 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) = -0.372757920564E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007333 0.000007756 0.000001064 2 6 0.000008598 0.000002398 -0.000004222 3 6 -0.000019990 0.000011888 0.000009284 4 6 0.000006257 -0.000000024 -0.000010268 5 6 -0.000001591 -0.000010707 -0.000000028 6 1 0.000004275 0.000008200 0.000003977 7 1 0.000000148 0.000000271 0.000000423 8 1 0.000001341 -0.000000011 0.000001922 9 6 0.000036213 0.000005353 0.000011857 10 6 -0.000004572 0.000017232 -0.000034436 11 1 0.000001422 0.000000077 0.000002215 12 1 0.000000490 -0.000000051 0.000001703 13 1 0.000015036 0.000004663 0.000020726 14 8 0.000001999 0.000000814 0.000013291 15 16 -0.000051972 -0.000040670 -0.000060524 16 8 0.000019043 0.000003138 -0.000011300 17 1 -0.000018946 -0.000001669 -0.000008103 18 1 0.000007510 0.000003428 0.000018103 19 6 0.000002070 -0.000012088 0.000044316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060524 RMS 0.000017023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000189079 RMS 0.000040185 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08429 0.00583 0.00776 0.00902 0.01125 Eigenvalues --- 0.01646 0.01916 0.02267 0.02285 0.02468 Eigenvalues --- 0.02614 0.02782 0.03045 0.03279 0.04587 Eigenvalues --- 0.04944 0.06450 0.07196 0.07895 0.08593 Eigenvalues --- 0.10272 0.10770 0.10946 0.11144 0.11242 Eigenvalues --- 0.11572 0.14318 0.14866 0.15066 0.16502 Eigenvalues --- 0.20647 0.24280 0.25840 0.26251 0.26395 Eigenvalues --- 0.26634 0.27407 0.27511 0.28044 0.28075 Eigenvalues --- 0.29775 0.40741 0.41753 0.42633 0.45722 Eigenvalues --- 0.49697 0.62736 0.63507 0.66528 0.70766 Eigenvalues --- 0.90601 Eigenvectors required to have negative eigenvalues: R15 D16 D14 R19 D32 1 -0.73061 0.28996 0.24673 0.22015 -0.16498 R6 A25 R17 R7 D33 1 0.16480 -0.16348 0.14309 -0.13857 -0.13176 RFO step: Lambda0=1.725977893D-07 Lambda=-5.93196138D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088212 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55920 -0.00001 0.00000 -0.00002 -0.00002 2.55918 R2 2.73630 0.00000 0.00000 0.00002 0.00002 2.73632 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76103 0.00001 0.00000 0.00006 0.00006 2.76109 R5 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R6 2.59254 -0.00003 0.00000 -0.00012 -0.00012 2.59242 R7 2.75780 0.00004 0.00000 0.00002 0.00002 2.75783 R8 2.55903 -0.00001 0.00000 -0.00001 -0.00001 2.55902 R9 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R10 2.75657 0.00001 0.00000 -0.00001 -0.00001 2.75656 R11 2.05541 0.00000 0.00000 -0.00001 -0.00001 2.05540 R12 2.04583 0.00001 0.00000 -0.00002 -0.00002 2.04581 R13 2.05054 0.00001 0.00000 -0.00005 -0.00005 2.05049 R14 2.04827 0.00000 0.00000 0.00003 0.00003 2.04830 R15 3.92739 0.00005 0.00000 -0.00171 -0.00171 3.92568 R16 2.04805 0.00000 0.00000 0.00001 0.00001 2.04805 R17 2.58991 0.00002 0.00000 0.00004 0.00004 2.58995 R18 2.69832 0.00000 0.00000 -0.00003 -0.00003 2.69829 R19 2.74759 -0.00002 0.00000 -0.00004 -0.00004 2.74755 A1 2.10877 0.00000 0.00000 0.00001 0.00001 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12247 0.00001 0.00000 0.00002 0.00002 2.12249 A5 2.11845 -0.00001 0.00000 0.00000 0.00000 2.11845 A6 2.04210 0.00000 0.00000 -0.00003 -0.00003 2.04208 A7 2.10303 -0.00003 0.00000 -0.00001 -0.00001 2.10302 A8 2.05103 -0.00001 0.00000 -0.00006 -0.00006 2.05097 A9 2.12246 0.00004 0.00000 0.00007 0.00007 2.12253 A10 2.11724 -0.00001 0.00000 0.00001 0.00001 2.11724 A11 2.12386 0.00001 0.00000 0.00000 0.00000 2.12387 A12 2.04203 -0.00001 0.00000 -0.00001 -0.00001 2.04202 A13 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A14 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A15 2.12715 0.00000 0.00000 0.00001 0.00001 2.12717 A16 2.12634 -0.00001 0.00000 0.00002 0.00002 2.12636 A17 2.14653 0.00000 0.00000 0.00010 0.00010 2.14663 A18 1.94795 0.00000 0.00000 0.00001 0.00001 1.94796 A19 1.43169 0.00000 0.00000 0.00134 0.00134 1.43303 A20 1.97821 0.00000 0.00000 0.00002 0.00002 1.97823 A21 2.16465 0.00000 0.00000 -0.00026 -0.00027 2.16438 A22 1.73003 -0.00014 0.00000 -0.00108 -0.00108 1.72896 A23 1.67278 0.00017 0.00000 0.00025 0.00025 1.67304 A24 2.13104 -0.00001 0.00000 0.00016 0.00016 2.13120 A25 2.24697 -0.00001 0.00000 -0.00003 -0.00003 2.24693 A26 2.12824 0.00019 0.00000 0.00002 0.00002 2.12826 A27 2.06221 -0.00001 0.00000 0.00004 0.00004 2.06225 A28 2.11027 0.00009 0.00000 -0.00012 -0.00012 2.11015 A29 2.10297 -0.00007 0.00000 0.00002 0.00002 2.10299 D1 0.02017 -0.00001 0.00000 -0.00004 -0.00004 0.02013 D2 3.14145 -0.00002 0.00000 -0.00011 -0.00011 3.14134 D3 -3.12234 0.00000 0.00000 0.00001 0.00001 -3.12233 D4 -0.00107 -0.00001 0.00000 -0.00006 -0.00006 -0.00113 D5 -0.00491 0.00001 0.00000 0.00007 0.00007 -0.00484 D6 3.13469 0.00001 0.00000 0.00012 0.00012 3.13481 D7 3.13757 0.00000 0.00000 0.00002 0.00002 3.13759 D8 -0.00602 0.00000 0.00000 0.00007 0.00007 -0.00595 D9 -3.02977 -0.00003 0.00000 -0.00005 -0.00005 -3.02981 D10 -0.01003 0.00000 0.00000 -0.00002 -0.00002 -0.01005 D11 0.13129 -0.00002 0.00000 0.00002 0.00002 0.13132 D12 -3.13216 0.00000 0.00000 0.00005 0.00005 -3.13210 D13 -0.03397 0.00001 0.00000 0.00038 0.00038 -0.03360 D14 -2.77208 0.00003 0.00000 -0.00003 -0.00003 -2.77211 D15 -3.04864 -0.00002 0.00000 0.00036 0.00036 -3.04829 D16 0.49644 0.00001 0.00000 -0.00005 -0.00005 0.49639 D17 -0.01412 0.00002 0.00000 0.00004 0.00004 -0.01408 D18 -3.02305 0.00001 0.00000 0.00060 0.00060 -3.02245 D19 3.00417 0.00004 0.00000 0.00006 0.00006 3.00424 D20 -0.00475 0.00003 0.00000 0.00062 0.00062 -0.00413 D21 3.13274 0.00000 0.00000 0.00006 0.00006 3.13280 D22 -0.00678 0.00000 0.00000 0.00001 0.00001 -0.00677 D23 -0.02039 0.00001 0.00000 -0.00005 -0.00005 -0.02044 D24 3.12327 0.00000 0.00000 -0.00010 -0.00010 3.12318 D25 0.02956 -0.00002 0.00000 -0.00001 -0.00001 0.02955 D26 3.03906 0.00000 0.00000 -0.00057 -0.00057 3.03849 D27 -3.12310 -0.00001 0.00000 -0.00011 -0.00011 -3.12321 D28 -0.11360 0.00001 0.00000 -0.00067 -0.00067 -0.11427 D29 1.17083 -0.00002 0.00000 -0.00227 -0.00227 1.16856 D30 3.13439 -0.00001 0.00000 -0.00201 -0.00201 3.13238 D31 -0.98669 -0.00001 0.00000 -0.00202 -0.00202 -0.98871 D32 -0.39307 -0.00001 0.00000 -0.00137 -0.00137 -0.39444 D33 2.88428 -0.00002 0.00000 -0.00080 -0.00080 2.88348 D34 1.07848 0.00011 0.00000 0.00041 0.00041 1.07890 D35 -1.92735 0.00009 0.00000 0.00098 0.00098 -1.92637 D36 2.90439 0.00005 0.00000 -0.00067 -0.00067 2.90372 D37 -0.10144 0.00004 0.00000 -0.00011 -0.00011 -0.10155 D38 -1.82308 0.00003 0.00000 0.00289 0.00289 -1.82019 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.004644 0.001800 NO RMS Displacement 0.000882 0.001200 YES Predicted change in Energy=-2.102987D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558354 0.201498 -0.008197 2 6 0 -2.706438 0.647221 0.555050 3 6 0 -3.703460 -0.274987 1.093856 4 6 0 -2.183778 -2.118963 0.347428 5 6 0 -1.288118 -1.216739 -0.119017 6 1 0 -5.155658 1.246727 1.536697 7 1 0 -0.807312 0.891196 -0.393819 8 1 0 -2.918834 1.711921 0.643245 9 6 0 -4.913966 0.191463 1.540036 10 6 0 -4.368380 -2.632189 1.347048 11 1 0 -2.002709 -3.191391 0.266159 12 1 0 -0.354332 -1.522681 -0.585350 13 1 0 -5.191793 -2.431949 2.022893 14 8 0 -7.539749 -0.188233 0.267681 15 16 0 -6.275170 -0.699587 -0.154428 16 8 0 -5.771684 -2.061213 -0.074304 17 1 0 -4.274307 -3.679119 1.083091 18 1 0 -5.540274 -0.359757 2.233780 19 6 0 -3.424499 -1.703866 0.992515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354257 0.000000 3 C 2.458259 1.461106 0.000000 4 C 2.429437 2.822774 2.503365 0.000000 5 C 1.448000 2.437282 2.862138 1.354174 0.000000 6 H 4.052135 2.705867 2.149559 4.644814 4.875235 7 H 1.090162 2.136950 3.458444 3.391927 2.179468 8 H 2.134633 1.089255 2.183229 3.911967 3.437633 9 C 3.695572 2.459897 1.371852 3.770186 4.228742 10 C 4.214584 3.760830 2.462241 2.456649 3.693354 11 H 3.432844 3.913264 3.476069 1.090639 2.135007 12 H 2.180727 3.397262 3.948814 2.138341 1.087669 13 H 4.925673 4.220526 2.780420 3.457354 4.615539 14 O 6.000424 4.913396 3.925202 5.693900 6.347460 15 S 4.804341 3.879833 2.890016 4.359584 5.013919 16 O 4.782926 4.138531 2.971995 3.613068 4.562620 17 H 4.860710 4.631875 3.451681 2.710277 4.052864 18 H 4.604036 3.444236 2.163446 4.233106 4.934663 19 C 2.848568 2.496918 1.459379 1.458709 2.457015 6 7 8 9 10 6 H 0.000000 7 H 4.770892 0.000000 8 H 2.453170 2.491509 0.000000 9 C 1.082594 4.592824 2.663940 0.000000 10 C 3.962546 5.303402 4.633337 2.882346 0.000000 11 H 5.590372 4.304889 5.002394 4.641324 2.660344 12 H 5.935103 2.463469 4.306828 5.314680 4.591052 13 H 3.710842 6.008949 4.923558 2.681908 1.083915 14 O 3.058333 6.850435 5.010438 2.942413 4.146750 15 S 2.810934 5.699594 4.209114 2.349054 3.102455 16 O 3.730587 5.784791 4.784367 2.901090 2.077383 17 H 5.024590 5.923606 5.576207 3.949604 1.083783 18 H 1.792943 5.556085 3.700486 1.085074 2.706211 19 C 3.463964 3.937759 3.470632 2.471955 1.370543 11 12 13 14 15 11 H 0.000000 12 H 2.495358 0.000000 13 H 3.719292 5.570524 0.000000 14 O 6.299030 7.357896 3.691602 0.000000 15 S 4.963860 5.993288 2.985885 1.427873 0.000000 16 O 3.949480 5.467988 2.207251 2.598280 1.453940 17 H 2.462807 4.774949 1.811199 4.849154 3.796382 18 H 4.940046 6.016135 2.111845 2.809424 2.521724 19 C 2.182158 3.456648 2.171431 4.444976 3.232704 16 17 18 19 16 O 0.000000 17 H 2.489844 0.000000 18 H 2.876761 3.734290 0.000000 19 C 2.602898 2.152209 2.797118 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718761 -1.139516 -0.451135 2 6 0 -1.565630 -1.555280 0.124576 3 6 0 -0.584635 -0.606454 0.646312 4 6 0 -2.130398 1.197414 -0.143318 5 6 0 -3.010572 0.271676 -0.592862 6 1 0 0.889586 -2.095670 1.125380 7 1 0 -3.457869 -1.848838 -0.824009 8 1 0 -1.337053 -2.614437 0.235998 9 6 0 0.631585 -1.044455 1.105592 10 6 0 0.042961 1.765642 0.851043 11 1 0 -2.327793 2.264931 -0.247897 12 1 0 -3.947563 0.553096 -1.068126 13 1 0 0.867322 1.592625 1.533221 14 8 0 3.255024 -0.651140 -0.167461 15 16 0 1.983969 -0.168578 -0.603780 16 8 0 1.459234 1.186457 -0.554031 17 1 0 -0.066500 2.805139 0.564598 18 1 0 1.247183 -0.468954 1.789130 19 6 0 -0.885363 0.815444 0.513811 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114094 0.6908494 0.5919391 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3163677292 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: "H:\Transition structures\XYLYLENE-SO2-exo-TS-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000340 0.000001 0.000100 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778321406E-02 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002281 -0.000002781 -0.000000966 2 6 -0.000002860 -0.000000581 0.000001970 3 6 0.000008645 -0.000003688 -0.000003540 4 6 -0.000003473 -0.000001499 0.000002807 5 6 0.000000904 0.000003849 -0.000000619 6 1 -0.000000524 -0.000000748 -0.000000636 7 1 -0.000000055 -0.000000036 -0.000000052 8 1 -0.000000071 0.000000008 -0.000000182 9 6 -0.000011676 -0.000002378 -0.000002060 10 6 -0.000013938 -0.000003955 -0.000009348 11 1 -0.000000010 0.000000028 -0.000000031 12 1 -0.000000029 0.000000002 -0.000000106 13 1 0.000000659 0.000000529 0.000001867 14 8 0.000000346 0.000000511 0.000001218 15 16 0.000003634 0.000013874 0.000003285 16 8 0.000007611 -0.000014311 0.000007855 17 1 0.000000674 -0.000000262 0.000001489 18 1 0.000000389 0.000000295 -0.000000248 19 6 0.000007492 0.000011144 -0.000002701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014311 RMS 0.000004863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000028472 RMS 0.000006000 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08327 0.00566 0.00772 0.00900 0.01124 Eigenvalues --- 0.01644 0.01918 0.02265 0.02284 0.02467 Eigenvalues --- 0.02630 0.02784 0.03045 0.03276 0.04578 Eigenvalues --- 0.04941 0.06451 0.07196 0.07907 0.08573 Eigenvalues --- 0.10273 0.10770 0.10946 0.11144 0.11242 Eigenvalues --- 0.11567 0.14319 0.14866 0.15067 0.16502 Eigenvalues --- 0.20644 0.24318 0.25846 0.26252 0.26396 Eigenvalues --- 0.26639 0.27408 0.27510 0.28045 0.28078 Eigenvalues --- 0.29792 0.40741 0.41753 0.42642 0.45726 Eigenvalues --- 0.49697 0.62753 0.63507 0.66534 0.70770 Eigenvalues --- 0.90733 Eigenvectors required to have negative eigenvalues: R15 D16 D14 R19 D32 1 -0.73743 0.28109 0.23937 0.21896 -0.16960 A25 R6 R17 R7 D33 1 -0.16289 0.16218 0.14230 -0.13695 -0.13249 RFO step: Lambda0=1.047073946D-08 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009803 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.59242 0.00001 0.00000 -0.00002 -0.00002 2.59241 R7 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75784 R8 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R9 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R10 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R11 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R12 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R13 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R14 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R15 3.92568 -0.00002 0.00000 0.00026 0.00026 3.92595 R16 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R17 2.58995 0.00000 0.00000 -0.00002 -0.00002 2.58993 R18 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 R19 2.74755 0.00001 0.00000 -0.00001 -0.00001 2.74753 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.10302 0.00001 0.00000 0.00001 0.00001 2.10302 A8 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A9 2.12253 -0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A11 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A12 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A13 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A14 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A15 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A16 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A17 2.14663 0.00000 0.00000 0.00001 0.00001 2.14664 A18 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A19 1.43303 0.00000 0.00000 -0.00013 -0.00013 1.43291 A20 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A21 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A22 1.72896 0.00002 0.00000 0.00005 0.00005 1.72901 A23 1.67304 -0.00002 0.00000 0.00002 0.00002 1.67306 A24 2.13120 0.00001 0.00000 0.00001 0.00001 2.13121 A25 2.24693 0.00000 0.00000 0.00003 0.00003 2.24696 A26 2.12826 -0.00003 0.00000 -0.00001 -0.00001 2.12825 A27 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A28 2.11015 -0.00002 0.00000 0.00001 0.00001 2.11016 A29 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 D1 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D2 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D3 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00485 D6 3.13481 0.00000 0.00000 0.00000 0.00000 3.13480 D7 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D8 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00595 D9 -3.02981 0.00000 0.00000 -0.00001 -0.00001 -3.02982 D10 -0.01005 0.00000 0.00000 0.00001 0.00001 -0.01004 D11 0.13132 0.00000 0.00000 -0.00001 -0.00001 0.13131 D12 -3.13210 0.00000 0.00000 0.00000 0.00000 -3.13210 D13 -0.03360 0.00000 0.00000 0.00001 0.00001 -0.03359 D14 -2.77211 0.00000 0.00000 -0.00010 -0.00010 -2.77221 D15 -3.04829 0.00000 0.00000 -0.00001 -0.00001 -3.04829 D16 0.49639 0.00000 0.00000 -0.00012 -0.00012 0.49627 D17 -0.01408 0.00000 0.00000 0.00000 0.00000 -0.01408 D18 -3.02245 0.00000 0.00000 -0.00004 -0.00004 -3.02249 D19 3.00424 0.00000 0.00000 0.00001 0.00001 3.00425 D20 -0.00413 0.00000 0.00000 -0.00003 -0.00003 -0.00416 D21 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D22 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D23 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D24 3.12318 0.00000 0.00000 0.00001 0.00001 3.12318 D25 0.02955 0.00000 0.00000 -0.00001 -0.00001 0.02954 D26 3.03849 0.00000 0.00000 0.00004 0.00004 3.03852 D27 -3.12321 0.00000 0.00000 0.00000 0.00000 -3.12321 D28 -0.11427 0.00000 0.00000 0.00004 0.00004 -0.11423 D29 1.16856 0.00000 0.00000 0.00026 0.00026 1.16882 D30 3.13238 0.00000 0.00000 0.00024 0.00024 3.13262 D31 -0.98871 0.00001 0.00000 0.00027 0.00027 -0.98845 D32 -0.39444 0.00000 0.00000 0.00012 0.00012 -0.39432 D33 2.88348 0.00000 0.00000 0.00008 0.00008 2.88355 D34 1.07890 -0.00001 0.00000 -0.00002 -0.00002 1.07888 D35 -1.92637 -0.00001 0.00000 -0.00006 -0.00006 -1.92643 D36 2.90372 -0.00001 0.00000 0.00006 0.00006 2.90378 D37 -0.10155 0.00000 0.00000 0.00002 0.00002 -0.10153 D38 -1.82019 0.00000 0.00000 -0.00024 -0.00024 -1.82043 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000501 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy= 1.366677D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,5) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,9) 1.3719 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4594 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3542 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0906 -DE/DX = 0.0 ! ! R10 R(4,19) 1.4587 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0877 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0826 -DE/DX = 0.0 ! ! R13 R(9,18) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,13) 1.0839 -DE/DX = 0.0 ! ! R15 R(10,16) 2.0774 -DE/DX = 0.0 ! ! R16 R(10,17) 1.0838 -DE/DX = 0.0 ! ! R17 R(10,19) 1.3705 -DE/DX = 0.0 ! ! R18 R(14,15) 1.4279 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4539 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5296 -DE/DX = 0.0 ! ! A3 A(5,1,7) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6095 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0023 -DE/DX = 0.0 ! ! A7 A(2,3,9) 120.4941 -DE/DX = 0.0 ! ! A8 A(2,3,19) 117.5122 -DE/DX = 0.0 ! ! A9 A(9,3,19) 121.6119 -DE/DX = 0.0 ! ! A10 A(5,4,11) 121.3091 -DE/DX = 0.0 ! ! A11 A(5,4,19) 121.6886 -DE/DX = 0.0 ! ! A12 A(11,4,19) 116.9992 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.1828 -DE/DX = 0.0 ! ! A14 A(1,5,12) 117.9394 -DE/DX = 0.0 ! ! A15 A(4,5,12) 121.8777 -DE/DX = 0.0 ! ! A16 A(3,9,6) 121.8316 -DE/DX = 0.0 ! ! A17 A(3,9,18) 122.9926 -DE/DX = 0.0 ! ! A18 A(6,9,18) 111.61 -DE/DX = 0.0 ! ! A19 A(13,10,16) 82.1068 -DE/DX = 0.0 ! ! A20 A(13,10,17) 113.3443 -DE/DX = 0.0 ! ! A21 A(13,10,19) 124.01 -DE/DX = 0.0 ! ! A22 A(16,10,17) 99.062 -DE/DX = 0.0 ! ! A23 A(16,10,19) 95.8579 -DE/DX = 0.0 ! ! A24 A(17,10,19) 122.1086 -DE/DX = 0.0 ! ! A25 A(14,15,16) 128.7396 -DE/DX = 0.0 ! ! A26 A(10,16,15) 121.9401 -DE/DX = 0.0 ! ! A27 A(3,19,4) 118.1584 -DE/DX = 0.0 ! ! A28 A(3,19,10) 120.9024 -DE/DX = 0.0 ! ! A29 A(4,19,10) 120.4924 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 1.1536 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 179.9853 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8964 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0647 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.2774 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 179.6112 -DE/DX = 0.0 ! ! D7 D(7,1,5,4) 179.7707 -DE/DX = 0.0 ! ! D8 D(7,1,5,12) -0.3407 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) -173.5955 -DE/DX = 0.0 ! ! D10 D(1,2,3,19) -0.5758 -DE/DX = 0.0 ! ! D11 D(8,2,3,9) 7.524 -DE/DX = 0.0 ! ! D12 D(8,2,3,19) -179.4563 -DE/DX = 0.0 ! ! D13 D(2,3,9,6) -1.925 -DE/DX = 0.0 ! ! D14 D(2,3,9,18) -158.8302 -DE/DX = 0.0 ! ! D15 D(19,3,9,6) -174.6539 -DE/DX = 0.0 ! ! D16 D(19,3,9,18) 28.4409 -DE/DX = 0.0 ! ! D17 D(2,3,19,4) -0.8066 -DE/DX = 0.0 ! ! D18 D(2,3,19,10) -173.1736 -DE/DX = 0.0 ! ! D19 D(9,3,19,4) 172.1302 -DE/DX = 0.0 ! ! D20 D(9,3,19,10) -0.2368 -DE/DX = 0.0 ! ! D21 D(11,4,5,1) 179.496 -DE/DX = 0.0 ! ! D22 D(11,4,5,12) -0.3881 -DE/DX = 0.0 ! ! D23 D(19,4,5,1) -1.1712 -DE/DX = 0.0 ! ! D24 D(19,4,5,12) 178.9448 -DE/DX = 0.0 ! ! D25 D(5,4,19,3) 1.693 -DE/DX = 0.0 ! ! D26 D(5,4,19,10) 174.0925 -DE/DX = 0.0 ! ! D27 D(11,4,19,3) -178.9467 -DE/DX = 0.0 ! ! D28 D(11,4,19,10) -6.5472 -DE/DX = 0.0 ! ! D29 D(13,10,16,15) 66.9534 -DE/DX = 0.0 ! ! D30 D(17,10,16,15) 179.4724 -DE/DX = 0.0 ! ! D31 D(19,10,16,15) -56.6491 -DE/DX = 0.0 ! ! D32 D(13,10,19,3) -22.5998 -DE/DX = 0.0 ! ! D33 D(13,10,19,4) 165.211 -DE/DX = 0.0 ! ! D34 D(16,10,19,3) 61.8162 -DE/DX = 0.0 ! ! D35 D(16,10,19,4) -110.373 -DE/DX = 0.0 ! ! D36 D(17,10,19,3) 166.3708 -DE/DX = 0.0 ! ! D37 D(17,10,19,4) -5.8184 -DE/DX = 0.0 ! ! D38 D(14,15,16,10) -104.2892 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558354 0.201498 -0.008197 2 6 0 -2.706438 0.647221 0.555050 3 6 0 -3.703460 -0.274987 1.093856 4 6 0 -2.183778 -2.118963 0.347428 5 6 0 -1.288118 -1.216739 -0.119017 6 1 0 -5.155658 1.246727 1.536697 7 1 0 -0.807312 0.891196 -0.393819 8 1 0 -2.918834 1.711921 0.643245 9 6 0 -4.913966 0.191463 1.540036 10 6 0 -4.368380 -2.632189 1.347048 11 1 0 -2.002709 -3.191391 0.266159 12 1 0 -0.354332 -1.522681 -0.585350 13 1 0 -5.191793 -2.431949 2.022893 14 8 0 -7.539749 -0.188233 0.267681 15 16 0 -6.275170 -0.699587 -0.154428 16 8 0 -5.771684 -2.061213 -0.074304 17 1 0 -4.274307 -3.679119 1.083091 18 1 0 -5.540274 -0.359757 2.233780 19 6 0 -3.424499 -1.703866 0.992515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354257 0.000000 3 C 2.458259 1.461106 0.000000 4 C 2.429437 2.822774 2.503365 0.000000 5 C 1.448000 2.437282 2.862138 1.354174 0.000000 6 H 4.052135 2.705867 2.149559 4.644814 4.875235 7 H 1.090162 2.136950 3.458444 3.391927 2.179468 8 H 2.134633 1.089255 2.183229 3.911967 3.437633 9 C 3.695572 2.459897 1.371852 3.770186 4.228742 10 C 4.214584 3.760830 2.462241 2.456649 3.693354 11 H 3.432844 3.913264 3.476069 1.090639 2.135007 12 H 2.180727 3.397262 3.948814 2.138341 1.087669 13 H 4.925673 4.220526 2.780420 3.457354 4.615539 14 O 6.000424 4.913396 3.925202 5.693900 6.347460 15 S 4.804341 3.879833 2.890016 4.359584 5.013919 16 O 4.782926 4.138531 2.971995 3.613068 4.562620 17 H 4.860710 4.631875 3.451681 2.710277 4.052864 18 H 4.604036 3.444236 2.163446 4.233106 4.934663 19 C 2.848568 2.496918 1.459379 1.458709 2.457015 6 7 8 9 10 6 H 0.000000 7 H 4.770892 0.000000 8 H 2.453170 2.491509 0.000000 9 C 1.082594 4.592824 2.663940 0.000000 10 C 3.962546 5.303402 4.633337 2.882346 0.000000 11 H 5.590372 4.304889 5.002394 4.641324 2.660344 12 H 5.935103 2.463469 4.306828 5.314680 4.591052 13 H 3.710842 6.008949 4.923558 2.681908 1.083915 14 O 3.058333 6.850435 5.010438 2.942413 4.146750 15 S 2.810934 5.699594 4.209114 2.349054 3.102455 16 O 3.730587 5.784791 4.784367 2.901090 2.077383 17 H 5.024590 5.923606 5.576207 3.949604 1.083783 18 H 1.792943 5.556085 3.700486 1.085074 2.706211 19 C 3.463964 3.937759 3.470632 2.471955 1.370543 11 12 13 14 15 11 H 0.000000 12 H 2.495358 0.000000 13 H 3.719292 5.570524 0.000000 14 O 6.299030 7.357896 3.691602 0.000000 15 S 4.963860 5.993288 2.985885 1.427873 0.000000 16 O 3.949480 5.467988 2.207251 2.598280 1.453940 17 H 2.462807 4.774949 1.811199 4.849154 3.796382 18 H 4.940046 6.016135 2.111845 2.809424 2.521724 19 C 2.182158 3.456648 2.171431 4.444976 3.232704 16 17 18 19 16 O 0.000000 17 H 2.489844 0.000000 18 H 2.876761 3.734290 0.000000 19 C 2.602898 2.152209 2.797118 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718761 -1.139516 -0.451135 2 6 0 -1.565630 -1.555280 0.124576 3 6 0 -0.584635 -0.606454 0.646312 4 6 0 -2.130398 1.197414 -0.143318 5 6 0 -3.010572 0.271676 -0.592862 6 1 0 0.889586 -2.095670 1.125380 7 1 0 -3.457869 -1.848838 -0.824009 8 1 0 -1.337053 -2.614437 0.235998 9 6 0 0.631585 -1.044455 1.105592 10 6 0 0.042961 1.765642 0.851043 11 1 0 -2.327793 2.264931 -0.247897 12 1 0 -3.947563 0.553096 -1.068126 13 1 0 0.867322 1.592625 1.533221 14 8 0 3.255024 -0.651140 -0.167461 15 16 0 1.983969 -0.168578 -0.603780 16 8 0 1.459234 1.186457 -0.554031 17 1 0 -0.066500 2.805139 0.564598 18 1 0 1.247183 -0.468954 1.789130 19 6 0 -0.885363 0.815444 0.513811 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114094 0.6908494 0.5919391 ********************************************************************** 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 -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055099 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259799 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795479 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.069770 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.221146 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823309 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839414 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.543474 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089123 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856680 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852410 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.633185 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801852 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638796 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852237 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821417 19 C 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 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 C 4.142570 Mulliken charges: 1 1 C -0.055099 2 C -0.259799 3 C 0.204521 4 C -0.069770 5 C -0.221146 6 H 0.176691 7 H 0.141272 8 H 0.160586 9 C -0.543474 10 C -0.089123 11 H 0.143320 12 H 0.154486 13 H 0.147590 14 O -0.633185 15 S 1.198148 16 O -0.638796 17 H 0.147763 18 H 0.178583 19 C -0.142570 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086173 2 C -0.099213 3 C 0.204521 4 C 0.073550 5 C -0.066659 9 C -0.188200 10 C 0.206231 14 O -0.633185 15 S 1.198148 16 O -0.638796 19 C -0.142570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8203 Y= 0.5583 Z= -0.3803 Tot= 2.9001 N-N= 3.373163677292D+02 E-N=-6.031495194250D+02 KE=-3.430473045664D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RPM6|ZDO|C8H8O2S1|CYP15|20-Jan-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-1.5583540341,0.2014981096,-0.0 081968111|C,-2.7064378801,0.6472210347,0.555050191|C,-3.7034597251,-0. 2749865759,1.0938557767|C,-2.1837783614,-2.1189629224,0.3474282753|C,- 1.2881179414,-1.2167385271,-0.1190170674|H,-5.1556580736,1.2467274381, 1.5366969016|H,-0.8073116588,0.8911964586,-0.3938185722|H,-2.918834107 3,1.711920629,0.643244866|C,-4.9139658347,0.1914630028,1.5400358004|C, -4.3683800302,-2.6321894311,1.3470482551|H,-2.0027085834,-3.1913912459 ,0.2661585357|H,-0.3543315244,-1.5226807113,-0.5853503651|H,-5.1917933 79,-2.4319487531,2.0228929777|O,-7.5397492349,-0.1882333123,0.26768131 81|S,-6.2751698727,-0.6995874721,-0.154428263|O,-5.7716842247,-2.06121 28828,-0.0743043777|H,-4.2743071716,-3.67911949,1.0830910174|H,-5.5402 73591,-0.3597568568,2.2337795722|C,-3.4244994016,-1.7038664919,0.99251 49692||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=3.557e-00 9|RMSF=4.863e-006|Dipole=1.1064589,-0.2399454,-0.1415477|PG=C01 [X(C8H 8O2S1)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 20 21:28:59 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: "H:\Transition structures\XYLYLENE-SO2-exo-TS-2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5583540341,0.2014981096,-0.0081968111 C,0,-2.7064378801,0.6472210347,0.555050191 C,0,-3.7034597251,-0.2749865759,1.0938557767 C,0,-2.1837783614,-2.1189629224,0.3474282753 C,0,-1.2881179414,-1.2167385271,-0.1190170674 H,0,-5.1556580736,1.2467274381,1.5366969016 H,0,-0.8073116588,0.8911964586,-0.3938185722 H,0,-2.9188341073,1.711920629,0.643244866 C,0,-4.9139658347,0.1914630028,1.5400358004 C,0,-4.3683800302,-2.6321894311,1.3470482551 H,0,-2.0027085834,-3.1913912459,0.2661585357 H,0,-0.3543315244,-1.5226807113,-0.5853503651 H,0,-5.191793379,-2.4319487531,2.0228929777 O,0,-7.5397492349,-0.1882333123,0.2676813181 S,0,-6.2751698727,-0.6995874721,-0.154428263 O,0,-5.7716842247,-2.0612128828,-0.0743043777 H,0,-4.2743071716,-3.67911949,1.0830910174 H,0,-5.540273591,-0.3597568568,2.2337795722 C,0,-3.4244994016,-1.7038664919,0.9925149692 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,9) 1.3719 calculate D2E/DX2 analytically ! ! R7 R(3,19) 1.4594 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3542 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0906 calculate D2E/DX2 analytically ! ! R10 R(4,19) 1.4587 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.0826 calculate D2E/DX2 analytically ! ! R13 R(9,18) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.0839 calculate D2E/DX2 analytically ! ! R15 R(10,16) 2.0774 calculate D2E/DX2 analytically ! ! R16 R(10,17) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(10,19) 1.3705 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.4279 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.8243 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5296 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 117.6461 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6095 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3785 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0023 calculate D2E/DX2 analytically ! ! A7 A(2,3,9) 120.4941 calculate D2E/DX2 analytically ! ! A8 A(2,3,19) 117.5122 calculate D2E/DX2 analytically ! ! A9 A(9,3,19) 121.6119 calculate D2E/DX2 analytically ! ! A10 A(5,4,11) 121.3091 calculate D2E/DX2 analytically ! ! A11 A(5,4,19) 121.6886 calculate D2E/DX2 analytically ! ! A12 A(11,4,19) 116.9992 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 120.1828 calculate D2E/DX2 analytically ! ! A14 A(1,5,12) 117.9394 calculate D2E/DX2 analytically ! ! A15 A(4,5,12) 121.8777 calculate D2E/DX2 analytically ! ! A16 A(3,9,6) 121.8316 calculate D2E/DX2 analytically ! ! A17 A(3,9,18) 122.9926 calculate D2E/DX2 analytically ! ! A18 A(6,9,18) 111.61 calculate D2E/DX2 analytically ! ! A19 A(13,10,16) 82.1068 calculate D2E/DX2 analytically ! ! A20 A(13,10,17) 113.3443 calculate D2E/DX2 analytically ! ! A21 A(13,10,19) 124.01 calculate D2E/DX2 analytically ! ! A22 A(16,10,17) 99.062 calculate D2E/DX2 analytically ! ! A23 A(16,10,19) 95.8579 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 122.1086 calculate D2E/DX2 analytically ! ! A25 A(14,15,16) 128.7396 calculate D2E/DX2 analytically ! ! A26 A(10,16,15) 121.9401 calculate D2E/DX2 analytically ! ! A27 A(3,19,4) 118.1584 calculate D2E/DX2 analytically ! ! A28 A(3,19,10) 120.9024 calculate D2E/DX2 analytically ! ! A29 A(4,19,10) 120.4924 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 1.1536 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,8) 179.9853 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8964 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0647 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) -0.2774 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,12) 179.6112 calculate D2E/DX2 analytically ! ! D7 D(7,1,5,4) 179.7707 calculate D2E/DX2 analytically ! ! D8 D(7,1,5,12) -0.3407 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,9) -173.5955 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,19) -0.5758 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,9) 7.524 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,19) -179.4563 calculate D2E/DX2 analytically ! ! D13 D(2,3,9,6) -1.925 calculate D2E/DX2 analytically ! ! D14 D(2,3,9,18) -158.8302 calculate D2E/DX2 analytically ! ! D15 D(19,3,9,6) -174.6539 calculate D2E/DX2 analytically ! ! D16 D(19,3,9,18) 28.4409 calculate D2E/DX2 analytically ! ! D17 D(2,3,19,4) -0.8066 calculate D2E/DX2 analytically ! ! D18 D(2,3,19,10) -173.1736 calculate D2E/DX2 analytically ! ! D19 D(9,3,19,4) 172.1302 calculate D2E/DX2 analytically ! ! D20 D(9,3,19,10) -0.2368 calculate D2E/DX2 analytically ! ! D21 D(11,4,5,1) 179.496 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,12) -0.3881 calculate D2E/DX2 analytically ! ! D23 D(19,4,5,1) -1.1712 calculate D2E/DX2 analytically ! ! D24 D(19,4,5,12) 178.9448 calculate D2E/DX2 analytically ! ! D25 D(5,4,19,3) 1.693 calculate D2E/DX2 analytically ! ! D26 D(5,4,19,10) 174.0925 calculate D2E/DX2 analytically ! ! D27 D(11,4,19,3) -178.9467 calculate D2E/DX2 analytically ! ! D28 D(11,4,19,10) -6.5472 calculate D2E/DX2 analytically ! ! D29 D(13,10,16,15) 66.9534 calculate D2E/DX2 analytically ! ! D30 D(17,10,16,15) 179.4724 calculate D2E/DX2 analytically ! ! D31 D(19,10,16,15) -56.6491 calculate D2E/DX2 analytically ! ! D32 D(13,10,19,3) -22.5998 calculate D2E/DX2 analytically ! ! D33 D(13,10,19,4) 165.211 calculate D2E/DX2 analytically ! ! D34 D(16,10,19,3) 61.8162 calculate D2E/DX2 analytically ! ! D35 D(16,10,19,4) -110.373 calculate D2E/DX2 analytically ! ! D36 D(17,10,19,3) 166.3708 calculate D2E/DX2 analytically ! ! D37 D(17,10,19,4) -5.8184 calculate D2E/DX2 analytically ! ! D38 D(14,15,16,10) -104.2892 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 -1.558354 0.201498 -0.008197 2 6 0 -2.706438 0.647221 0.555050 3 6 0 -3.703460 -0.274987 1.093856 4 6 0 -2.183778 -2.118963 0.347428 5 6 0 -1.288118 -1.216739 -0.119017 6 1 0 -5.155658 1.246727 1.536697 7 1 0 -0.807312 0.891196 -0.393819 8 1 0 -2.918834 1.711921 0.643245 9 6 0 -4.913966 0.191463 1.540036 10 6 0 -4.368380 -2.632189 1.347048 11 1 0 -2.002709 -3.191391 0.266159 12 1 0 -0.354332 -1.522681 -0.585350 13 1 0 -5.191793 -2.431949 2.022893 14 8 0 -7.539749 -0.188233 0.267681 15 16 0 -6.275170 -0.699587 -0.154428 16 8 0 -5.771684 -2.061213 -0.074304 17 1 0 -4.274307 -3.679119 1.083091 18 1 0 -5.540274 -0.359757 2.233780 19 6 0 -3.424499 -1.703866 0.992515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354257 0.000000 3 C 2.458259 1.461106 0.000000 4 C 2.429437 2.822774 2.503365 0.000000 5 C 1.448000 2.437282 2.862138 1.354174 0.000000 6 H 4.052135 2.705867 2.149559 4.644814 4.875235 7 H 1.090162 2.136950 3.458444 3.391927 2.179468 8 H 2.134633 1.089255 2.183229 3.911967 3.437633 9 C 3.695572 2.459897 1.371852 3.770186 4.228742 10 C 4.214584 3.760830 2.462241 2.456649 3.693354 11 H 3.432844 3.913264 3.476069 1.090639 2.135007 12 H 2.180727 3.397262 3.948814 2.138341 1.087669 13 H 4.925673 4.220526 2.780420 3.457354 4.615539 14 O 6.000424 4.913396 3.925202 5.693900 6.347460 15 S 4.804341 3.879833 2.890016 4.359584 5.013919 16 O 4.782926 4.138531 2.971995 3.613068 4.562620 17 H 4.860710 4.631875 3.451681 2.710277 4.052864 18 H 4.604036 3.444236 2.163446 4.233106 4.934663 19 C 2.848568 2.496918 1.459379 1.458709 2.457015 6 7 8 9 10 6 H 0.000000 7 H 4.770892 0.000000 8 H 2.453170 2.491509 0.000000 9 C 1.082594 4.592824 2.663940 0.000000 10 C 3.962546 5.303402 4.633337 2.882346 0.000000 11 H 5.590372 4.304889 5.002394 4.641324 2.660344 12 H 5.935103 2.463469 4.306828 5.314680 4.591052 13 H 3.710842 6.008949 4.923558 2.681908 1.083915 14 O 3.058333 6.850435 5.010438 2.942413 4.146750 15 S 2.810934 5.699594 4.209114 2.349054 3.102455 16 O 3.730587 5.784791 4.784367 2.901090 2.077383 17 H 5.024590 5.923606 5.576207 3.949604 1.083783 18 H 1.792943 5.556085 3.700486 1.085074 2.706211 19 C 3.463964 3.937759 3.470632 2.471955 1.370543 11 12 13 14 15 11 H 0.000000 12 H 2.495358 0.000000 13 H 3.719292 5.570524 0.000000 14 O 6.299030 7.357896 3.691602 0.000000 15 S 4.963860 5.993288 2.985885 1.427873 0.000000 16 O 3.949480 5.467988 2.207251 2.598280 1.453940 17 H 2.462807 4.774949 1.811199 4.849154 3.796382 18 H 4.940046 6.016135 2.111845 2.809424 2.521724 19 C 2.182158 3.456648 2.171431 4.444976 3.232704 16 17 18 19 16 O 0.000000 17 H 2.489844 0.000000 18 H 2.876761 3.734290 0.000000 19 C 2.602898 2.152209 2.797118 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718761 -1.139516 -0.451135 2 6 0 -1.565630 -1.555280 0.124576 3 6 0 -0.584635 -0.606454 0.646312 4 6 0 -2.130398 1.197414 -0.143318 5 6 0 -3.010572 0.271676 -0.592862 6 1 0 0.889586 -2.095670 1.125380 7 1 0 -3.457869 -1.848838 -0.824009 8 1 0 -1.337053 -2.614437 0.235998 9 6 0 0.631585 -1.044455 1.105592 10 6 0 0.042961 1.765642 0.851043 11 1 0 -2.327793 2.264931 -0.247897 12 1 0 -3.947563 0.553096 -1.068126 13 1 0 0.867322 1.592625 1.533221 14 8 0 3.255024 -0.651140 -0.167461 15 16 0 1.983969 -0.168578 -0.603780 16 8 0 1.459234 1.186457 -0.554031 17 1 0 -0.066500 2.805139 0.564598 18 1 0 1.247183 -0.468954 1.789130 19 6 0 -0.885363 0.815444 0.513811 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114094 0.6908494 0.5919391 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3163677292 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: "H:\Transition structures\XYLYLENE-SO2-exo-TS-2.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) = -0.372778321179E-02 A.U. after 2 cycles NFock= 1 Conv=0.41D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055099 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259799 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795479 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.069770 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.221146 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823309 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839414 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.543474 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089123 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856680 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852410 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.633185 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801852 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638796 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852237 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821417 19 C 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 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 C 4.142570 Mulliken charges: 1 1 C -0.055099 2 C -0.259799 3 C 0.204521 4 C -0.069770 5 C -0.221146 6 H 0.176691 7 H 0.141272 8 H 0.160586 9 C -0.543474 10 C -0.089123 11 H 0.143320 12 H 0.154486 13 H 0.147590 14 O -0.633185 15 S 1.198148 16 O -0.638796 17 H 0.147763 18 H 0.178583 19 C -0.142570 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086173 2 C -0.099213 3 C 0.204521 4 C 0.073550 5 C -0.066659 9 C -0.188200 10 C 0.206231 14 O -0.633185 15 S 1.198148 16 O -0.638796 19 C -0.142570 APT charges: 1 1 C 0.118598 2 C -0.407805 3 C 0.488947 4 C 0.039201 5 C -0.439006 6 H 0.227715 7 H 0.172897 8 H 0.183925 9 C -0.885586 10 C 0.039443 11 H 0.161254 12 H 0.201006 13 H 0.129411 14 O -0.835918 15 S 1.399851 16 O -0.536318 17 H 0.185730 18 H 0.186818 19 C -0.430180 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291495 2 C -0.223880 3 C 0.488947 4 C 0.200455 5 C -0.238001 9 C -0.471052 10 C 0.354585 14 O -0.835918 15 S 1.399851 16 O -0.536318 19 C -0.430180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8203 Y= 0.5583 Z= -0.3803 Tot= 2.9001 N-N= 3.373163677292D+02 E-N=-6.031495194260D+02 KE=-3.430473045672D+01 Exact polarizability: 159.979 -11.121 117.252 17.451 0.061 47.190 Approx polarizability: 127.271 -14.941 106.595 18.809 -1.835 37.927 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.7910 -1.4299 -0.4724 -0.1478 0.2981 0.5230 Low frequencies --- 1.2338 66.1096 96.0135 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2693741 37.4207449 41.2730809 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.7910 66.1096 96.0135 Red. masses -- 7.2555 7.5123 5.8483 Frc consts -- 0.5290 0.0193 0.0318 IR Inten -- 33.3606 3.0378 0.9191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 5 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 6 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 7 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 8 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 9 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 10 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 11 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 12 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 13 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 14 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 15 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 16 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 17 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 18 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 19 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 4 5 6 A A A Frequencies -- 107.7836 158.3513 218.3026 Red. masses -- 4.9988 13.1315 5.5491 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9394 6.9539 38.8481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.05 -0.05 0.08 -0.02 0.01 -0.06 2 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 -0.03 -0.05 -0.09 3 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 -0.05 -0.10 0.06 4 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 0.06 -0.03 0.03 5 6 0.14 0.07 -0.16 0.09 -0.05 0.04 -0.03 0.02 0.10 6 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 -0.17 -0.13 0.37 7 1 -0.11 0.09 0.08 0.00 -0.05 0.16 -0.01 0.05 -0.16 8 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 -0.03 -0.06 -0.21 9 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 -0.18 -0.13 0.32 10 6 0.07 -0.10 0.12 0.07 -0.03 0.05 0.18 -0.11 -0.22 11 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 0.09 -0.02 0.07 12 1 0.24 0.12 -0.33 0.08 -0.04 0.04 -0.08 0.08 0.25 13 1 0.06 -0.16 0.12 0.11 -0.06 0.00 0.12 -0.06 -0.13 14 8 0.03 0.25 0.04 -0.47 -0.23 0.49 -0.04 0.00 -0.08 15 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 -0.01 0.13 0.06 16 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 0.04 0.13 -0.09 17 1 0.11 -0.09 0.17 0.04 -0.01 0.14 0.22 -0.13 -0.33 18 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 -0.15 -0.08 0.22 19 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 0.09 -0.09 -0.07 7 8 9 A A A Frequencies -- 239.2839 291.8187 304.0058 Red. masses -- 3.7029 10.5465 10.8867 Frc consts -- 0.1249 0.5292 0.5928 IR Inten -- 8.2990 42.1413 109.5321 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 0.01 0.02 0.01 2 6 -0.12 0.00 0.18 0.00 0.00 -0.01 0.04 0.02 -0.05 3 6 -0.09 0.00 0.13 -0.05 0.02 0.06 -0.01 0.03 0.03 4 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 0.01 0.03 -0.07 5 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 -0.04 0.02 0.04 6 1 0.00 0.00 -0.16 -0.11 0.08 0.43 0.03 0.15 0.34 7 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 0.02 0.02 0.00 8 1 -0.22 0.00 0.38 0.04 0.00 -0.04 0.10 0.03 -0.16 9 6 0.00 0.00 -0.08 -0.09 0.06 0.19 -0.05 0.12 0.18 10 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 0.05 -0.07 0.01 11 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 0.05 0.03 -0.16 12 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 -0.08 0.00 0.11 13 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 -0.14 -0.14 0.24 14 8 0.02 -0.06 0.03 0.00 0.31 0.11 -0.01 -0.22 0.09 15 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 0.25 0.13 -0.20 16 8 0.05 0.03 -0.01 0.26 0.00 0.39 -0.47 -0.19 0.20 17 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 0.19 -0.07 -0.04 18 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 -0.02 0.30 -0.02 19 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 -0.04 0.01 -0.02 10 11 12 A A A Frequencies -- 348.0499 419.6482 436.5624 Red. masses -- 2.7380 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6221 4.4562 8.3223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.07 0.09 0.06 -0.08 -0.05 0.15 2 6 -0.03 -0.03 0.00 -0.03 -0.04 -0.07 0.08 0.02 -0.13 3 6 -0.05 -0.01 -0.04 0.06 -0.15 -0.03 -0.03 0.07 -0.01 4 6 -0.04 0.01 0.00 0.04 -0.01 0.08 -0.06 -0.01 0.05 5 6 -0.02 -0.01 -0.03 0.03 0.10 -0.08 0.07 -0.05 -0.13 6 1 0.21 0.29 0.20 0.34 0.14 0.22 -0.13 -0.04 -0.13 7 1 -0.04 0.00 0.00 -0.20 0.14 0.22 -0.21 -0.07 0.48 8 1 -0.04 -0.03 0.03 -0.12 -0.06 -0.14 0.23 0.04 -0.29 9 6 0.03 0.24 0.01 0.11 0.08 0.06 -0.08 -0.03 0.02 10 6 0.10 -0.21 0.11 -0.13 0.01 -0.09 0.09 -0.01 -0.03 11 1 -0.05 0.01 0.03 0.13 0.02 0.16 -0.08 -0.02 -0.02 12 1 -0.01 -0.01 -0.05 0.14 0.16 -0.24 0.24 -0.07 -0.47 13 1 0.06 -0.48 0.10 -0.04 0.28 -0.13 0.11 -0.07 -0.06 14 8 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 15 16 0.00 -0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 -0.01 16 8 0.05 0.04 -0.10 0.01 0.00 0.03 0.02 0.01 0.00 17 1 0.29 -0.14 0.30 -0.36 -0.04 -0.22 0.20 -0.02 -0.09 18 1 -0.14 0.46 0.00 -0.06 0.31 0.04 -0.08 -0.15 0.11 19 6 -0.06 -0.02 -0.02 0.00 -0.15 0.06 -0.08 0.07 0.14 13 14 15 A A A Frequencies -- 448.2728 489.4006 558.2162 Red. masses -- 2.8239 4.8024 6.7800 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6057 0.5127 1.3804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 5 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 6 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 7 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 8 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 9 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 10 6 -0.03 -0.03 -0.02 -0.08 -0.20 -0.04 0.12 0.08 0.09 11 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 12 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 13 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 14 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 15 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 17 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 18 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 19 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 16 17 18 A A A Frequencies -- 707.5801 712.6983 747.5029 Red. masses -- 1.4248 1.7224 1.1258 Frc consts -- 0.4203 0.5154 0.3706 IR Inten -- 21.3429 0.7309 7.5403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 2 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 -0.05 -0.01 0.10 -0.07 -0.01 0.16 0.03 0.00 -0.05 4 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 5 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 6 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 7 1 -0.08 0.01 0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 8 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 9 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 10 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 11 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 12 1 -0.02 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 13 1 -0.40 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 17 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 18 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 19 20 21 A A A Frequencies -- 813.7911 822.3791 855.4537 Red. masses -- 1.2854 5.2317 2.8850 Frc consts -- 0.5016 2.0847 1.2439 IR Inten -- 51.7003 5.3810 28.6648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 -0.04 -0.04 -0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 -0.06 -0.14 -0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 0.07 -0.11 0.04 4 6 -0.03 0.02 0.06 0.03 0.22 -0.01 -0.11 0.10 -0.05 5 6 0.00 -0.01 0.07 0.29 -0.09 0.12 -0.05 0.01 -0.02 6 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 0.56 0.04 -0.05 7 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 -0.12 0.05 -0.04 8 1 0.11 0.01 -0.21 0.00 0.21 0.10 -0.17 -0.16 -0.04 9 6 0.01 -0.01 0.03 0.14 -0.01 0.06 0.11 -0.09 0.04 10 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 0.07 0.12 0.01 11 1 0.14 0.01 -0.29 -0.14 0.17 0.01 -0.18 0.08 -0.14 12 1 0.30 0.00 -0.53 0.19 0.03 0.31 -0.08 -0.11 -0.05 13 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 0.13 -0.14 -0.11 14 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 -0.02 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 16 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.03 -0.12 0.03 17 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 0.50 0.13 -0.03 18 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 0.10 0.18 -0.15 19 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 0.01 0.13 0.02 22 23 24 A A A Frequencies -- 893.3403 897.8423 945.4778 Red. masses -- 4.4565 1.6003 1.5382 Frc consts -- 2.0955 0.7601 0.8101 IR Inten -- 84.3186 16.3053 6.3017 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 0.03 0.00 -0.07 -0.03 -0.02 0.01 2 6 0.06 0.12 -0.03 0.04 -0.04 -0.11 -0.02 -0.10 -0.03 3 6 -0.02 0.05 0.00 -0.04 -0.01 0.08 0.03 0.02 -0.02 4 6 0.06 -0.09 0.07 -0.04 0.00 0.07 -0.03 0.04 -0.05 5 6 0.01 0.00 0.07 -0.04 0.00 0.06 -0.04 0.02 0.00 6 1 -0.03 0.09 -0.35 -0.10 -0.02 0.02 -0.42 -0.05 -0.18 7 1 0.08 -0.06 0.08 -0.20 0.03 0.33 -0.02 0.06 -0.18 8 1 -0.03 0.13 0.33 -0.31 -0.04 0.53 -0.08 -0.09 0.02 9 6 -0.10 0.08 -0.04 0.02 0.01 0.00 0.05 0.11 0.05 10 6 -0.06 -0.11 -0.02 0.00 0.03 0.00 0.06 -0.04 0.06 11 1 0.25 -0.07 -0.09 0.22 0.00 -0.42 -0.10 0.04 0.12 12 1 0.21 0.10 -0.26 0.16 0.01 -0.32 -0.01 -0.03 -0.11 13 1 0.05 -0.10 -0.16 -0.08 -0.04 0.08 0.17 0.38 -0.02 14 8 -0.19 0.09 -0.06 0.04 -0.02 0.01 -0.01 0.01 0.00 15 16 0.01 0.09 0.05 0.00 -0.02 -0.01 0.00 0.01 0.00 16 8 0.10 -0.29 0.03 -0.02 0.05 -0.01 0.01 -0.02 0.00 17 1 0.05 -0.17 -0.30 0.03 0.06 0.10 -0.23 -0.12 -0.20 18 1 0.14 0.12 -0.31 0.15 -0.07 -0.06 0.46 -0.40 0.05 19 6 0.04 -0.06 -0.05 0.03 0.00 -0.06 0.02 0.00 0.01 25 26 27 A A A Frequencies -- 955.6364 962.5820 985.6932 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0116 1.4699 3.7760 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 5 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 6 1 0.31 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 7 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 8 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 9 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 10 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 11 1 -0.21 0.06 0.17 -0.23 -0.03 0.55 -0.13 -0.01 0.28 12 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 13 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 14 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 17 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 18 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 19 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 28 29 30 A A A Frequencies -- 1040.5354 1058.0346 1106.3702 Red. masses -- 1.3833 1.2669 1.7929 Frc consts -- 0.8824 0.8356 1.2930 IR Inten -- 122.4911 19.8724 4.0103 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 -0.01 0.01 0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 0.02 0.00 -0.04 0.00 0.00 0.01 -0.01 -0.04 -0.01 4 6 0.01 -0.01 0.01 0.01 -0.02 0.01 -0.01 -0.06 0.00 5 6 0.00 0.01 0.00 0.01 0.00 0.00 0.10 -0.13 0.05 6 1 0.31 0.08 -0.54 -0.11 -0.02 0.13 -0.05 0.00 -0.05 7 1 0.01 -0.02 0.03 0.00 0.01 0.00 -0.07 0.29 -0.03 8 1 0.07 0.02 -0.07 -0.01 0.00 -0.01 -0.53 -0.07 -0.28 9 6 -0.08 -0.01 0.09 0.02 0.01 -0.03 0.00 0.02 0.01 10 6 -0.01 -0.02 0.01 -0.08 0.01 0.09 0.01 -0.01 0.01 11 1 0.04 -0.01 -0.01 0.03 -0.01 -0.02 -0.49 -0.18 -0.27 12 1 0.01 0.02 0.00 0.01 0.04 0.02 0.04 -0.34 0.02 13 1 0.07 -0.02 -0.10 0.43 -0.16 -0.56 0.02 0.05 0.01 14 8 0.07 -0.03 0.02 0.04 -0.02 0.01 -0.01 0.00 0.00 15 16 -0.03 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 16 8 -0.03 0.05 0.01 -0.02 0.03 0.02 0.00 0.00 0.00 17 1 0.06 -0.04 -0.11 0.38 -0.10 -0.47 -0.05 -0.02 -0.02 18 1 0.43 0.20 -0.55 -0.11 -0.06 0.15 0.06 -0.02 -0.02 19 6 0.00 0.00 0.00 0.01 0.00 -0.04 -0.02 0.03 -0.01 31 32 33 A A A Frequencies -- 1166.9203 1178.5277 1194.4453 Red. masses -- 1.3701 11.5447 1.0587 Frc consts -- 1.0992 9.4474 0.8900 IR Inten -- 11.9917 266.7712 1.8196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.02 0.01 0.02 0.01 -0.01 -0.04 -0.01 4 6 0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 0.01 0.01 5 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.18 0.01 0.07 0.03 0.01 0.25 -0.02 -0.01 0.00 7 1 -0.34 0.45 -0.17 -0.13 0.19 -0.07 0.36 -0.48 0.18 8 1 0.29 0.02 0.15 0.11 0.02 0.07 -0.24 -0.08 -0.12 9 6 0.01 -0.05 0.00 0.01 0.00 -0.04 0.00 0.01 0.00 10 6 0.00 -0.05 0.01 0.04 -0.05 -0.06 0.01 0.00 0.00 11 1 -0.28 -0.13 -0.15 -0.18 -0.07 -0.10 -0.27 -0.05 -0.14 12 1 0.13 0.53 0.07 0.05 0.21 0.02 0.14 0.63 0.08 13 1 0.02 0.05 -0.01 -0.19 0.09 0.24 0.00 0.04 0.01 14 8 -0.02 0.01 -0.01 0.47 -0.18 0.16 0.00 0.00 0.00 15 16 0.01 -0.01 0.00 -0.29 0.24 -0.07 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.11 -0.30 -0.01 0.00 0.00 0.00 17 1 -0.16 -0.07 -0.08 -0.18 -0.02 0.14 -0.03 0.00 -0.01 18 1 -0.04 0.05 -0.01 -0.11 -0.12 0.20 0.03 -0.03 0.01 19 6 -0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 0.03 -0.01 34 35 36 A A A Frequencies -- 1271.4442 1301.9219 1322.5820 Red. masses -- 1.3234 1.1477 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0048 27.1110 23.0324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 4 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 5 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 6 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 7 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 8 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 9 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 10 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 11 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 12 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 13 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 18 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 19 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 37 38 39 A A A Frequencies -- 1359.6746 1382.1724 1448.0914 Red. masses -- 1.9049 1.9546 6.5205 Frc consts -- 2.0749 2.2001 8.0561 IR Inten -- 7.2009 14.5410 16.7472 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 0.09 0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 -0.04 -0.09 -0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.10 0.06 -0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 5 6 -0.03 -0.07 -0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 6 1 0.11 0.07 0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 7 1 -0.28 0.36 -0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 8 1 -0.21 -0.01 -0.11 0.45 0.13 0.22 0.07 -0.02 0.04 9 6 -0.06 0.04 -0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 10 6 0.04 0.07 0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 11 1 0.13 0.09 0.06 0.48 0.10 0.25 0.02 0.05 0.02 12 1 0.08 0.42 0.04 0.09 0.15 0.05 0.15 0.39 0.08 13 1 -0.06 -0.45 0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 17 1 -0.27 -0.03 -0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 18 1 0.13 -0.23 0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 19 6 0.08 -0.06 0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 40 41 42 A A A Frequencies -- 1572.6798 1651.0655 1658.7849 Red. masses -- 8.3347 9.6258 9.8552 Frc consts -- 12.1456 15.4603 15.9770 IR Inten -- 140.3566 98.4872 18.0825 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 -0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 2 6 0.17 -0.03 0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 -0.31 0.25 -0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.15 0.09 0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 5 6 -0.07 -0.07 -0.03 0.10 0.12 0.05 0.20 0.37 0.10 6 1 0.14 -0.10 -0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 7 1 -0.09 0.02 -0.04 0.05 -0.10 0.02 0.19 0.03 0.10 8 1 -0.21 -0.11 -0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 9 6 0.20 -0.14 0.14 -0.32 0.12 -0.14 0.18 -0.06 0.08 10 6 0.15 0.25 0.11 0.25 0.26 0.11 0.08 0.08 0.03 11 1 -0.22 -0.01 -0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 12 1 -0.07 -0.08 -0.03 0.06 -0.09 0.03 0.17 0.10 0.09 13 1 0.22 -0.06 -0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 14 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.04 -0.05 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 17 1 0.07 0.18 -0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 18 1 0.15 0.18 -0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 19 6 -0.24 -0.39 -0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 43 44 45 A A A Frequencies -- 1734.2695 2707.7546 2709.9269 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0370 4.7355 4.7331 IR Inten -- 48.6913 34.7869 63.6404 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.02 0.00 0.02 -0.08 0.00 -0.16 0.52 -0.03 7 1 -0.02 0.27 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 8 1 0.04 0.18 0.02 0.00 0.01 0.00 0.01 -0.05 0.01 9 6 -0.02 0.01 -0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 10 6 0.01 0.02 0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 11 1 -0.11 0.14 -0.05 -0.01 0.05 0.00 0.00 0.00 0.00 12 1 -0.09 0.25 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.01 0.01 -0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.02 0.00 0.03 -0.59 0.14 0.00 -0.09 0.02 18 1 -0.02 0.01 0.01 -0.07 -0.06 -0.07 0.49 0.40 0.53 19 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.8977 2746.8369 2756.4953 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5693 50.1960 71.8081 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 5 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 6 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 7 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 8 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 12 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 13 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 18 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.2179 2765.5648 2776.0049 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8426 4.7895 IR Inten -- 225.1195 209.4903 111.9834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 5 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 6 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 7 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 8 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 9 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 10 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 11 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 12 1 0.18 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 13 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.07 0.70 -0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 18 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 19 6 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.252052612.351023048.86283 X 0.99981 0.00227 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01141 0.69085 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.1 (Joules/Mol) 82.76794 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.14 155.08 227.83 314.09 (Kelvin) 344.28 419.86 437.40 500.77 603.78 628.12 644.96 704.14 803.15 1018.05 1025.41 1075.49 1170.86 1183.22 1230.81 1285.32 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.27 1591.82 1678.94 1695.64 1718.54 1829.32 1873.17 1902.90 1956.27 1988.64 2083.48 2262.73 2375.51 2386.62 2495.22 3895.85 3898.98 3947.85 3952.08 3965.98 3972.77 3979.03 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.478 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.261 27.865 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856446D-44 -44.067300 -101.468708 Total V=0 0.399897D+17 16.601948 38.227397 Vib (Bot) 0.104544D-57 -57.980702 -133.505501 Vib (Bot) 1 0.312131D+01 0.494337 1.138253 Vib (Bot) 2 0.213910D+01 0.330232 0.760387 Vib (Bot) 3 0.190110D+01 0.279005 0.642432 Vib (Bot) 4 0.127733D+01 0.106305 0.244776 Vib (Bot) 5 0.906741D+00 -0.042517 -0.097898 Vib (Bot) 6 0.819716D+00 -0.086337 -0.198798 Vib (Bot) 7 0.654664D+00 -0.183981 -0.423633 Vib (Bot) 8 0.624152D+00 -0.204710 -0.471361 Vib (Bot) 9 0.530765D+00 -0.275098 -0.633436 Vib (Bot) 10 0.418533D+00 -0.378270 -0.871000 Vib (Bot) 11 0.397064D+00 -0.401140 -0.923658 Vib (Bot) 12 0.383087D+00 -0.416703 -0.959493 Vib (Bot) 13 0.338971D+00 -0.469837 -1.081840 Vib (Bot) 14 0.278910D+00 -0.554535 -1.276864 Vib (V=0) 0.488141D+03 2.688545 6.190604 Vib (V=0) 1 0.366111D+01 0.563612 1.297765 Vib (V=0) 2 0.269676D+01 0.430843 0.992052 Vib (V=0) 3 0.246575D+01 0.391949 0.902496 Vib (V=0) 4 0.187171D+01 0.272238 0.626852 Vib (V=0) 5 0.153546D+01 0.186239 0.428831 Vib (V=0) 6 0.146017D+01 0.164405 0.378555 Vib (V=0) 7 0.132376D+01 0.121810 0.280478 Vib (V=0) 8 0.129973D+01 0.113853 0.262155 Vib (V=0) 9 0.122919D+01 0.089617 0.206352 Vib (V=0) 10 0.115205D+01 0.061472 0.141543 Vib (V=0) 11 0.113848D+01 0.056326 0.129696 Vib (V=0) 12 0.112989D+01 0.053034 0.122116 Vib (V=0) 13 0.110407D+01 0.042997 0.099004 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956948D+06 5.980888 13.771504 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002281 -0.000002782 -0.000000967 2 6 -0.000002861 -0.000000582 0.000001970 3 6 0.000008647 -0.000003688 -0.000003541 4 6 -0.000003474 -0.000001499 0.000002807 5 6 0.000000905 0.000003850 -0.000000619 6 1 -0.000000524 -0.000000748 -0.000000636 7 1 -0.000000055 -0.000000036 -0.000000052 8 1 -0.000000071 0.000000008 -0.000000182 9 6 -0.000011678 -0.000002378 -0.000002061 10 6 -0.000013940 -0.000003955 -0.000009349 11 1 -0.000000010 0.000000028 -0.000000031 12 1 -0.000000029 0.000000002 -0.000000106 13 1 0.000000659 0.000000529 0.000001867 14 8 0.000000346 0.000000511 0.000001218 15 16 0.000003634 0.000013875 0.000003286 16 8 0.000007611 -0.000014312 0.000007856 17 1 0.000000674 -0.000000262 0.000001488 18 1 0.000000389 0.000000295 -0.000000247 19 6 0.000007494 0.000011146 -0.000002701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014312 RMS 0.000004863 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028475 RMS 0.000006000 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04920 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04259 Eigenvalues --- 0.04718 0.06361 0.07158 0.08028 0.08477 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11381 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20327 0.24761 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27405 0.27553 0.27992 0.28044 Eigenvalues --- 0.31120 0.40351 0.41658 0.43522 0.45663 Eigenvalues --- 0.49731 0.64045 0.64518 0.67272 0.71104 Eigenvalues --- 0.96922 Eigenvectors required to have negative eigenvalues: R15 D16 D14 D32 R19 1 -0.74602 0.32283 0.27504 -0.21019 0.16789 D33 A25 R6 R7 R17 1 -0.16629 -0.15394 0.12897 -0.11371 0.11290 Angle between quadratic step and forces= 95.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010856 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.59242 0.00001 0.00000 -0.00002 -0.00002 2.59240 R7 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75785 R8 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R9 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R10 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R11 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R12 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R13 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R14 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R15 3.92568 -0.00002 0.00000 0.00034 0.00034 3.92602 R16 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04805 R17 2.58995 0.00000 0.00000 -0.00002 -0.00002 2.58993 R18 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 R19 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74753 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.10302 0.00001 0.00000 0.00001 0.00001 2.10303 A8 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A9 2.12253 -0.00001 0.00000 -0.00001 -0.00001 2.12252 A10 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A11 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A12 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A13 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A14 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A15 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A16 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A17 2.14663 0.00000 0.00000 0.00002 0.00002 2.14664 A18 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A19 1.43303 0.00000 0.00000 -0.00015 -0.00015 1.43289 A20 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A21 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A22 1.72896 0.00002 0.00000 0.00007 0.00007 1.72903 A23 1.67304 -0.00002 0.00000 0.00001 0.00001 1.67305 A24 2.13120 0.00001 0.00000 0.00002 0.00002 2.13122 A25 2.24693 0.00000 0.00000 0.00004 0.00004 2.24697 A26 2.12826 -0.00003 0.00000 -0.00002 -0.00002 2.12823 A27 2.06225 0.00000 0.00000 -0.00001 -0.00001 2.06225 A28 2.11015 -0.00002 0.00000 0.00001 0.00001 2.11016 A29 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 D1 0.02013 0.00000 0.00000 -0.00001 -0.00001 0.02013 D2 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D3 -3.12233 0.00000 0.00000 -0.00001 -0.00001 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D6 3.13481 0.00000 0.00000 0.00000 0.00000 3.13481 D7 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D8 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00595 D9 -3.02981 0.00000 0.00000 -0.00001 -0.00001 -3.02983 D10 -0.01005 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 0.13132 0.00000 0.00000 -0.00002 -0.00002 0.13130 D12 -3.13210 0.00000 0.00000 0.00000 0.00000 -3.13211 D13 -0.03360 0.00000 0.00000 0.00001 0.00001 -0.03359 D14 -2.77211 0.00000 0.00000 -0.00014 -0.00014 -2.77225 D15 -3.04829 0.00000 0.00000 -0.00001 -0.00001 -3.04830 D16 0.49639 0.00000 0.00000 -0.00016 -0.00016 0.49622 D17 -0.01408 0.00000 0.00000 0.00001 0.00001 -0.01407 D18 -3.02245 0.00000 0.00000 -0.00004 -0.00004 -3.02249 D19 3.00424 0.00000 0.00000 0.00003 0.00003 3.00427 D20 -0.00413 0.00000 0.00000 -0.00002 -0.00002 -0.00415 D21 3.13280 0.00000 0.00000 0.00001 0.00001 3.13280 D22 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D23 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D24 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D25 0.02955 0.00000 0.00000 -0.00002 -0.00002 0.02953 D26 3.03849 0.00000 0.00000 0.00003 0.00003 3.03852 D27 -3.12321 0.00000 0.00000 -0.00001 -0.00001 -3.12322 D28 -0.11427 0.00000 0.00000 0.00004 0.00004 -0.11423 D29 1.16856 0.00000 0.00000 0.00025 0.00025 1.16881 D30 3.13238 0.00000 0.00000 0.00022 0.00022 3.13261 D31 -0.98871 0.00001 0.00000 0.00026 0.00026 -0.98845 D32 -0.39444 0.00000 0.00000 0.00016 0.00016 -0.39428 D33 2.88348 0.00000 0.00000 0.00011 0.00011 2.88359 D34 1.07890 -0.00001 0.00000 -0.00001 -0.00001 1.07889 D35 -1.92637 -0.00001 0.00000 -0.00006 -0.00006 -1.92643 D36 2.90372 -0.00001 0.00000 0.00009 0.00009 2.90380 D37 -0.10155 0.00000 0.00000 0.00004 0.00004 -0.10151 D38 -1.82019 0.00000 0.00000 -0.00022 -0.00022 -1.82041 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000552 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy= 1.911354D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,5) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,9) 1.3719 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4594 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3542 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0906 -DE/DX = 0.0 ! ! R10 R(4,19) 1.4587 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0877 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0826 -DE/DX = 0.0 ! ! R13 R(9,18) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,13) 1.0839 -DE/DX = 0.0 ! ! R15 R(10,16) 2.0774 -DE/DX = 0.0 ! ! R16 R(10,17) 1.0838 -DE/DX = 0.0 ! ! R17 R(10,19) 1.3705 -DE/DX = 0.0 ! ! R18 R(14,15) 1.4279 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4539 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5296 -DE/DX = 0.0 ! ! A3 A(5,1,7) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6095 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0023 -DE/DX = 0.0 ! ! A7 A(2,3,9) 120.4941 -DE/DX = 0.0 ! ! A8 A(2,3,19) 117.5122 -DE/DX = 0.0 ! ! A9 A(9,3,19) 121.6119 -DE/DX = 0.0 ! ! A10 A(5,4,11) 121.3091 -DE/DX = 0.0 ! ! A11 A(5,4,19) 121.6886 -DE/DX = 0.0 ! ! A12 A(11,4,19) 116.9992 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.1828 -DE/DX = 0.0 ! ! A14 A(1,5,12) 117.9394 -DE/DX = 0.0 ! ! A15 A(4,5,12) 121.8777 -DE/DX = 0.0 ! ! A16 A(3,9,6) 121.8316 -DE/DX = 0.0 ! ! A17 A(3,9,18) 122.9926 -DE/DX = 0.0 ! ! A18 A(6,9,18) 111.61 -DE/DX = 0.0 ! ! A19 A(13,10,16) 82.1068 -DE/DX = 0.0 ! ! A20 A(13,10,17) 113.3443 -DE/DX = 0.0 ! ! A21 A(13,10,19) 124.01 -DE/DX = 0.0 ! ! A22 A(16,10,17) 99.062 -DE/DX = 0.0 ! ! A23 A(16,10,19) 95.8579 -DE/DX = 0.0 ! ! A24 A(17,10,19) 122.1086 -DE/DX = 0.0 ! ! A25 A(14,15,16) 128.7396 -DE/DX = 0.0 ! ! A26 A(10,16,15) 121.9401 -DE/DX = 0.0 ! ! A27 A(3,19,4) 118.1584 -DE/DX = 0.0 ! ! A28 A(3,19,10) 120.9024 -DE/DX = 0.0 ! ! A29 A(4,19,10) 120.4924 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 1.1536 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 179.9853 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8964 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0647 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.2774 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 179.6112 -DE/DX = 0.0 ! ! D7 D(7,1,5,4) 179.7707 -DE/DX = 0.0 ! ! D8 D(7,1,5,12) -0.3407 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) -173.5955 -DE/DX = 0.0 ! ! D10 D(1,2,3,19) -0.5758 -DE/DX = 0.0 ! ! D11 D(8,2,3,9) 7.524 -DE/DX = 0.0 ! ! D12 D(8,2,3,19) -179.4563 -DE/DX = 0.0 ! ! D13 D(2,3,9,6) -1.925 -DE/DX = 0.0 ! ! D14 D(2,3,9,18) -158.8302 -DE/DX = 0.0 ! ! D15 D(19,3,9,6) -174.6539 -DE/DX = 0.0 ! ! D16 D(19,3,9,18) 28.4409 -DE/DX = 0.0 ! ! D17 D(2,3,19,4) -0.8066 -DE/DX = 0.0 ! ! D18 D(2,3,19,10) -173.1736 -DE/DX = 0.0 ! ! D19 D(9,3,19,4) 172.1302 -DE/DX = 0.0 ! ! D20 D(9,3,19,10) -0.2368 -DE/DX = 0.0 ! ! D21 D(11,4,5,1) 179.496 -DE/DX = 0.0 ! ! D22 D(11,4,5,12) -0.3881 -DE/DX = 0.0 ! ! D23 D(19,4,5,1) -1.1712 -DE/DX = 0.0 ! ! D24 D(19,4,5,12) 178.9448 -DE/DX = 0.0 ! ! D25 D(5,4,19,3) 1.693 -DE/DX = 0.0 ! ! D26 D(5,4,19,10) 174.0925 -DE/DX = 0.0 ! ! D27 D(11,4,19,3) -178.9467 -DE/DX = 0.0 ! ! D28 D(11,4,19,10) -6.5472 -DE/DX = 0.0 ! ! D29 D(13,10,16,15) 66.9534 -DE/DX = 0.0 ! ! D30 D(17,10,16,15) 179.4724 -DE/DX = 0.0 ! ! D31 D(19,10,16,15) -56.6491 -DE/DX = 0.0 ! ! D32 D(13,10,19,3) -22.5998 -DE/DX = 0.0 ! ! D33 D(13,10,19,4) 165.211 -DE/DX = 0.0 ! ! D34 D(16,10,19,3) 61.8162 -DE/DX = 0.0 ! ! D35 D(16,10,19,4) -110.373 -DE/DX = 0.0 ! ! D36 D(17,10,19,3) 166.3708 -DE/DX = 0.0 ! ! D37 D(17,10,19,4) -5.8184 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 20 21:29:02 2018.