Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11688. 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 07-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Ex tension\Transition State Optimisation Non Aromatic Xylylene Exo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.12923 -1.31273 1.57833 C 0.52113 -2.0438 0.53947 C 1.03081 -1.34828 -0.53256 C 1.43128 0.07436 -0.38885 C 0.74281 0.83035 0.69075 C -0.21842 0.05463 1.5027 H -0.6496 -1.86728 2.35965 H 0.47147 -3.12782 0.53872 H 1.35113 -1.86147 -1.44074 H -0.79921 0.6197 2.23288 C 0.98059 2.12555 0.94908 H 1.68419 2.72738 0.39315 C 2.37059 0.60234 -1.18665 H 2.8623 0.04919 -1.97388 H 0.48048 2.67648 1.7321 H 2.71297 1.62488 -1.1104 S -1.62842 0.03769 -0.44435 O -2.04269 1.39094 -0.57401 O -0.76186 -0.80826 -1.24292 Add virtual bond connecting atoms O19 and C3 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4271 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3723 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0903 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3758 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0852 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4849 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0912 calculate D2E/DX2 analytically ! ! R8 R(3,19) 2.0025 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.487 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.3407 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4782 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.3419 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0908 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.08 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.0802 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0805 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.081 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4212 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4506 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9943 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5934 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.0137 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4945 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.4318 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.4281 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.587 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 121.2993 calculate D2E/DX2 analytically ! ! A9 A(2,3,19) 94.6518 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 116.869 calculate D2E/DX2 analytically ! ! A11 A(4,3,19) 90.9969 calculate D2E/DX2 analytically ! ! A12 A(9,3,19) 95.4156 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.6262 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.5736 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 123.7932 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 115.6636 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 123.2596 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 121.0636 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.723 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 120.922 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 116.2379 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 123.6558 calculate D2E/DX2 analytically ! ! A23 A(5,11,15) 123.3527 calculate D2E/DX2 analytically ! ! A24 A(12,11,15) 112.99 calculate D2E/DX2 analytically ! ! A25 A(4,13,14) 123.4193 calculate D2E/DX2 analytically ! ! A26 A(4,13,16) 123.5322 calculate D2E/DX2 analytically ! ! A27 A(14,13,16) 113.0484 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 132.7818 calculate D2E/DX2 analytically ! ! A29 A(3,19,17) 119.7863 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.9105 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -171.8357 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 171.9173 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.9921 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -23.501 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 173.6605 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 163.8478 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 1.0093 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 25.81 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -167.3343 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,19) -68.1106 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,4) -163.4541 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,9) 3.4016 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,19) 102.6253 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -25.542 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) 153.5309 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,5) 167.0393 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,13) -13.8878 calculate D2E/DX2 analytically ! ! D19 D(19,3,4,5) 70.4568 calculate D2E/DX2 analytically ! ! D20 D(19,3,4,13) -110.4703 calculate D2E/DX2 analytically ! ! D21 D(2,3,19,17) 62.7745 calculate D2E/DX2 analytically ! ! D22 D(4,3,19,17) -58.0241 calculate D2E/DX2 analytically ! ! D23 D(9,3,19,17) -175.1338 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) 1.7564 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,11) -179.5507 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,6) -177.2831 calculate D2E/DX2 analytically ! ! D27 D(13,4,5,11) 1.4098 calculate D2E/DX2 analytically ! ! D28 D(3,4,13,14) 1.4361 calculate D2E/DX2 analytically ! ! D29 D(3,4,13,16) -178.6787 calculate D2E/DX2 analytically ! ! D30 D(5,4,13,14) -179.5697 calculate D2E/DX2 analytically ! ! D31 D(5,4,13,16) 0.3155 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,1) 22.102 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,10) -174.2898 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,1) -156.622 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,10) 6.9862 calculate D2E/DX2 analytically ! ! D36 D(4,5,11,12) 0.4113 calculate D2E/DX2 analytically ! ! D37 D(4,5,11,15) 179.9208 calculate D2E/DX2 analytically ! ! D38 D(6,5,11,12) 179.0358 calculate D2E/DX2 analytically ! ! D39 D(6,5,11,15) -1.4547 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,3) 109.5076 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129229 -1.312726 1.578327 2 6 0 0.521126 -2.043800 0.539470 3 6 0 1.030810 -1.348283 -0.532559 4 6 0 1.431277 0.074358 -0.388848 5 6 0 0.742812 0.830353 0.690752 6 6 0 -0.218417 0.054631 1.502701 7 1 0 -0.649595 -1.867280 2.359651 8 1 0 0.471467 -3.127817 0.538718 9 1 0 1.351133 -1.861474 -1.440740 10 1 0 -0.799212 0.619696 2.232883 11 6 0 0.980593 2.125546 0.949083 12 1 0 1.684192 2.727375 0.393148 13 6 0 2.370594 0.602340 -1.186653 14 1 0 2.862299 0.049191 -1.973881 15 1 0 0.480481 2.676483 1.732097 16 1 0 2.712968 1.624883 -1.110397 17 16 0 -1.628419 0.037688 -0.444352 18 8 0 -2.042694 1.390939 -0.574014 19 8 0 -0.761860 -0.808260 -1.242921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427114 0.000000 3 C 2.408899 1.375779 0.000000 4 C 2.868616 2.485305 1.484902 0.000000 5 C 2.478111 2.886657 2.515132 1.486960 0.000000 6 C 1.372348 2.424490 2.769660 2.509948 1.478163 7 H 1.090311 2.171360 3.384966 3.956543 3.464281 8 H 2.176276 1.085154 2.151102 3.469227 3.970372 9 H 3.406958 2.154852 1.091222 2.204619 3.487011 10 H 2.147458 3.421279 3.856111 3.485104 2.190978 11 C 3.667338 4.214539 3.776940 2.490090 1.341939 12 H 4.584273 4.913069 4.230228 2.777406 2.138564 13 C 4.190669 3.660886 2.455156 1.340736 2.495258 14 H 4.839653 4.022267 2.717479 2.135600 3.493238 15 H 4.038463 4.868787 4.650835 3.489051 2.135746 16 H 4.892532 4.580990 3.464573 2.137169 2.785127 17 S 2.856995 3.149769 3.000032 3.060419 2.745818 18 O 3.950155 4.428369 4.117218 3.719697 3.110134 19 O 2.934987 2.519827 2.002475 2.513624 2.947572 6 7 8 9 10 6 C 0.000000 7 H 2.148027 0.000000 8 H 3.396053 2.482243 0.000000 9 H 3.846920 4.294871 2.509122 0.000000 10 H 1.090774 2.494695 4.304495 4.927037 0.000000 11 C 2.456177 4.537607 5.293905 4.663141 2.661472 12 H 3.463321 5.515845 5.981234 4.952939 3.740886 13 C 3.773008 5.272271 4.527434 2.678477 4.662746 14 H 4.645155 5.897945 4.703468 2.493693 5.606158 15 H 2.723084 4.724053 5.925718 5.605175 2.473615 16 H 4.229301 5.961817 5.507455 3.757447 4.952104 17 S 2.404040 3.528375 3.923821 3.671149 2.862500 18 O 3.070253 4.600338 5.289455 4.779902 3.165396 19 O 2.928882 3.756681 3.174221 2.369205 3.757881 11 12 13 14 15 11 C 0.000000 12 H 1.079960 0.000000 13 C 2.968775 2.735451 0.000000 14 H 4.049171 3.763434 1.080498 0.000000 15 H 1.080164 1.801193 4.048913 5.129327 0.000000 16 H 2.737379 2.129440 1.081032 1.802972 3.764257 17 S 3.620463 4.348473 4.106330 4.744064 4.018411 18 O 3.464064 4.075677 4.524856 5.274360 3.652011 19 O 4.055643 4.600066 3.435873 3.795267 4.747376 16 17 18 19 16 H 0.000000 17 S 4.670165 0.000000 18 O 4.791530 1.421170 0.000000 19 O 4.244076 1.450608 2.631435 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129229 -1.312726 1.578327 2 6 0 0.521126 -2.043800 0.539470 3 6 0 1.030810 -1.348283 -0.532559 4 6 0 1.431277 0.074358 -0.388848 5 6 0 0.742812 0.830353 0.690752 6 6 0 -0.218417 0.054631 1.502701 7 1 0 -0.649595 -1.867280 2.359651 8 1 0 0.471466 -3.127817 0.538718 9 1 0 1.351133 -1.861474 -1.440740 10 1 0 -0.799212 0.619696 2.232883 11 6 0 0.980594 2.125546 0.949083 12 1 0 1.684193 2.727375 0.393148 13 6 0 2.370594 0.602339 -1.186653 14 1 0 2.862299 0.049190 -1.973881 15 1 0 0.480482 2.676483 1.732097 16 1 0 2.712968 1.624882 -1.110397 17 16 0 -1.628419 0.037688 -0.444352 18 8 0 -2.042694 1.390939 -0.574014 19 8 0 -0.761860 -0.808260 -1.242921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2933173 1.0828361 0.9258316 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6343225789 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) = 0.816695129498E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.12D-04 Max=4.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.78D-05 Max=9.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.22D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.08D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.08D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.33D-07 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.38D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.93D-09 Max=4.31D-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 -- -1.17244 -1.10826 -1.07914 -1.01401 -0.99033 Alpha occ. eigenvalues -- -0.90039 -0.84478 -0.77024 -0.74369 -0.71716 Alpha occ. eigenvalues -- -0.63213 -0.60624 -0.59832 -0.58301 -0.54454 Alpha occ. eigenvalues -- -0.53886 -0.52590 -0.52174 -0.50940 -0.48976 Alpha occ. eigenvalues -- -0.47356 -0.45274 -0.44175 -0.43360 -0.42681 Alpha occ. eigenvalues -- -0.40165 -0.37261 -0.34752 -0.31085 Alpha virt. eigenvalues -- -0.03030 -0.01358 0.02232 0.02994 0.04390 Alpha virt. eigenvalues -- 0.08698 0.10552 0.13671 0.13895 0.15285 Alpha virt. eigenvalues -- 0.16623 0.17859 0.19106 0.19719 0.20818 Alpha virt. eigenvalues -- 0.21260 0.21367 0.21605 0.22010 0.22412 Alpha virt. eigenvalues -- 0.22731 0.22814 0.23826 0.28602 0.29547 Alpha virt. eigenvalues -- 0.30025 0.30822 0.33672 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.028677 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.308899 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.929337 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.001927 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.943863 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.308658 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861883 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.836860 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854720 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.834670 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.351543 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840685 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.330478 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842716 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839595 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840070 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.837315 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.602996 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.605106 Mulliken charges: 1 1 C -0.028677 2 C -0.308899 3 C 0.070663 4 C -0.001927 5 C 0.056137 6 C -0.308658 7 H 0.138117 8 H 0.163140 9 H 0.145280 10 H 0.165330 11 C -0.351543 12 H 0.159315 13 C -0.330478 14 H 0.157284 15 H 0.160405 16 H 0.159930 17 S 1.162685 18 O -0.602996 19 O -0.605106 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.109439 2 C -0.145759 3 C 0.215943 4 C -0.001927 5 C 0.056137 6 C -0.143328 11 C -0.031823 13 C -0.013264 17 S 1.162685 18 O -0.602996 19 O -0.605106 APT charges: 1 1 C -0.028677 2 C -0.308899 3 C 0.070663 4 C -0.001927 5 C 0.056137 6 C -0.308658 7 H 0.138117 8 H 0.163140 9 H 0.145280 10 H 0.165330 11 C -0.351543 12 H 0.159315 13 C -0.330478 14 H 0.157284 15 H 0.160405 16 H 0.159930 17 S 1.162685 18 O -0.602996 19 O -0.605106 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.109439 2 C -0.145759 3 C 0.215943 4 C -0.001927 5 C 0.056137 6 C -0.143328 11 C -0.031823 13 C -0.013264 17 S 1.162685 18 O -0.602996 19 O -0.605106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5267 Y= -0.8999 Z= 1.4625 Tot= 1.7961 N-N= 3.486343225789D+02 E-N=-6.256047760003D+02 KE=-3.454473884777D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.213 -17.538 121.738 -23.132 5.086 71.291 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 -0.000000252 -0.000030334 0.000019394 2 6 0.000003647 -0.000034183 0.000011037 3 6 0.008768589 -0.002631016 0.003473625 4 6 0.000013164 -0.000004601 -0.000008920 5 6 0.000009772 0.000015615 0.000009199 6 6 0.003125844 0.000051772 0.004315661 7 1 0.000000088 -0.000003883 -0.000004836 8 1 -0.000003859 0.000014910 0.000003458 9 1 -0.000001338 0.000000584 -0.000014510 10 1 -0.000010634 0.000013779 0.000005659 11 6 0.000018025 0.000000211 0.000010373 12 1 -0.000005922 0.000000581 -0.000005384 13 6 0.000006042 0.000007880 -0.000000260 14 1 0.000001971 -0.000002036 -0.000001327 15 1 -0.000008114 0.000002273 -0.000001481 16 1 -0.000004282 -0.000001322 -0.000001529 17 16 -0.003129756 -0.000000078 -0.004345540 18 8 0.000003697 -0.000036173 0.000009865 19 8 -0.008786684 0.002636022 -0.003474482 ------------------------------------------------------------------- Cartesian Forces: Max 0.008786684 RMS 0.002090861 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014510143 RMS 0.002635868 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02584 0.00179 0.00752 0.01051 0.01183 Eigenvalues --- 0.01684 0.01825 0.01933 0.01986 0.02085 Eigenvalues --- 0.02362 0.02870 0.03595 0.04082 0.04441 Eigenvalues --- 0.04551 0.06609 0.07820 0.08035 0.08538 Eigenvalues --- 0.08596 0.10176 0.10464 0.10682 0.10804 Eigenvalues --- 0.10929 0.13738 0.14509 0.14875 0.15681 Eigenvalues --- 0.17934 0.19082 0.26022 0.26379 0.26848 Eigenvalues --- 0.26902 0.27271 0.27933 0.27995 0.28055 Eigenvalues --- 0.30367 0.36919 0.37435 0.39240 0.45784 Eigenvalues --- 0.50303 0.57546 0.60842 0.72425 0.75609 Eigenvalues --- 0.77223 Eigenvectors required to have negative eigenvalues: R8 D32 D5 D9 D7 1 0.76648 -0.21758 0.21265 -0.19956 0.18347 D15 D34 D12 D16 R19 1 0.17863 -0.17805 -0.16351 0.14537 -0.14145 RFO step: Lambda0=4.888469408D-03 Lambda=-1.57550003D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05005412 RMS(Int)= 0.00493226 Iteration 2 RMS(Cart)= 0.00683846 RMS(Int)= 0.00073501 Iteration 3 RMS(Cart)= 0.00001282 RMS(Int)= 0.00073496 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69685 0.00074 0.00000 -0.03670 -0.03665 2.66020 R2 2.59336 -0.00007 0.00000 0.02984 0.02989 2.62325 R3 2.06039 0.00000 0.00000 0.00051 0.00051 2.06090 R4 2.59985 0.00088 0.00000 0.03629 0.03629 2.63613 R5 2.05064 -0.00001 0.00000 -0.00182 -0.00182 2.04882 R6 2.80606 0.00055 0.00000 0.00812 0.00812 2.81418 R7 2.06211 0.00001 0.00000 0.00052 0.00052 2.06263 R8 3.78413 0.01414 0.00000 -0.23934 -0.23934 3.54479 R9 2.80995 0.00101 0.00000 0.00001 -0.00003 2.80991 R10 2.53362 0.00001 0.00000 -0.00189 -0.00189 2.53174 R11 2.79332 0.00042 0.00000 0.00223 0.00219 2.79552 R12 2.53590 0.00000 0.00000 -0.00129 -0.00129 2.53460 R13 2.06126 0.00002 0.00000 -0.00115 -0.00115 2.06012 R14 2.04083 0.00000 0.00000 -0.00090 -0.00090 2.03993 R15 2.04121 0.00000 0.00000 -0.00037 -0.00037 2.04085 R16 2.04184 0.00000 0.00000 0.00024 0.00024 2.04208 R17 2.04285 0.00000 0.00000 0.00121 0.00121 2.04407 R18 2.68562 -0.00004 0.00000 0.01042 0.01042 2.69604 R19 2.74125 -0.00054 0.00000 0.04233 0.04233 2.78358 A1 2.09429 0.00024 0.00000 -0.00567 -0.00725 2.08704 A2 2.06985 -0.00011 0.00000 0.01507 0.01584 2.08568 A3 2.11209 -0.00001 0.00000 -0.01049 -0.00973 2.10236 A4 2.06812 0.00135 0.00000 -0.01184 -0.01350 2.05462 A5 2.08448 -0.00030 0.00000 0.01992 0.02065 2.10513 A6 2.11932 -0.00085 0.00000 -0.01030 -0.00950 2.10982 A7 2.10464 -0.00200 0.00000 -0.02596 -0.02919 2.07545 A8 2.11707 0.00060 0.00000 -0.00384 -0.00469 2.11239 A9 1.65199 0.00377 0.00000 0.03193 0.03285 1.68484 A10 2.03975 0.00100 0.00000 0.00868 0.00743 2.04718 A11 1.58820 0.00312 0.00000 0.06196 0.06269 1.65088 A12 1.66532 -0.00520 0.00000 0.00093 0.00055 1.66586 A13 2.01806 0.00080 0.00000 -0.00941 -0.01092 2.00714 A14 2.10441 -0.00036 0.00000 0.00221 0.00296 2.10736 A15 2.16060 -0.00045 0.00000 0.00726 0.00800 2.16860 A16 2.01871 0.00050 0.00000 -0.00956 -0.01111 2.00760 A17 2.15129 -0.00025 0.00000 0.00200 0.00277 2.15405 A18 2.11296 -0.00027 0.00000 0.00767 0.00844 2.12140 A19 2.10701 -0.00069 0.00000 -0.02243 -0.02579 2.08123 A20 2.11049 0.00045 0.00000 -0.00786 -0.00909 2.10140 A21 2.02873 0.00038 0.00000 0.00127 -0.00014 2.02859 A22 2.15820 0.00000 0.00000 0.00070 0.00069 2.15890 A23 2.15291 0.00000 0.00000 -0.00124 -0.00124 2.15167 A24 1.97205 0.00000 0.00000 0.00053 0.00053 1.97258 A25 2.15407 0.00000 0.00000 0.00200 0.00200 2.15607 A26 2.15604 0.00000 0.00000 -0.00257 -0.00257 2.15347 A27 1.97307 0.00000 0.00000 0.00058 0.00058 1.97364 A28 2.31748 0.00003 0.00000 -0.03970 -0.03970 2.27778 A29 2.09067 0.01451 0.00000 0.01938 0.01938 2.11005 D1 -0.01589 -0.00071 0.00000 -0.01486 -0.01480 -0.03069 D2 -2.99910 -0.00206 0.00000 0.00159 0.00184 -2.99725 D3 3.00052 0.00035 0.00000 -0.02535 -0.02543 2.97509 D4 0.01732 -0.00099 0.00000 -0.00890 -0.00878 0.00853 D5 -0.41017 0.00108 0.00000 -0.10811 -0.10765 -0.51782 D6 3.03095 0.00047 0.00000 0.00641 0.00611 3.03705 D7 2.85968 -0.00001 0.00000 -0.09923 -0.09879 2.76090 D8 0.01762 -0.00062 0.00000 0.01529 0.01497 0.03259 D9 0.45047 0.00015 0.00000 0.12047 0.11987 0.57034 D10 -2.92053 -0.00184 0.00000 0.01168 0.01199 -2.90854 D11 -1.18875 -0.00551 0.00000 0.03218 0.03241 -1.15635 D12 -2.85281 0.00158 0.00000 0.10653 0.10603 -2.74678 D13 0.05937 -0.00041 0.00000 -0.00226 -0.00185 0.05752 D14 1.79115 -0.00408 0.00000 0.01824 0.01857 1.80972 D15 -0.44579 -0.00020 0.00000 -0.10140 -0.10065 -0.54644 D16 2.67962 -0.00119 0.00000 -0.09776 -0.09717 2.58245 D17 2.91539 0.00172 0.00000 0.00407 0.00454 2.91993 D18 -0.24239 0.00073 0.00000 0.00772 0.00802 -0.23437 D19 1.22970 0.00589 0.00000 -0.02935 -0.02970 1.20000 D20 -1.92807 0.00490 0.00000 -0.02571 -0.02622 -1.95429 D21 1.09562 -0.00023 0.00000 0.04367 0.04398 1.13960 D22 -1.01271 0.00120 0.00000 0.06107 0.06089 -0.95183 D23 -3.05666 0.00019 0.00000 0.04512 0.04500 -3.01166 D24 0.03066 0.00104 0.00000 -0.01569 -0.01565 0.01501 D25 -3.13375 0.00007 0.00000 -0.01004 -0.01019 3.13925 D26 -3.09417 0.00206 0.00000 -0.01940 -0.01920 -3.11338 D27 0.02460 0.00109 0.00000 -0.01376 -0.01374 0.01086 D28 0.02507 0.00053 0.00000 -0.00323 -0.00316 0.02191 D29 -3.11853 0.00053 0.00000 -0.00221 -0.00213 -3.12067 D30 -3.13408 -0.00053 0.00000 0.00055 0.00047 -3.13361 D31 0.00551 -0.00054 0.00000 0.00157 0.00149 0.00700 D32 0.38575 -0.00121 0.00000 0.11884 0.11839 0.50415 D33 -3.04193 -0.00060 0.00000 0.00818 0.00802 -3.03391 D34 -2.73357 -0.00026 0.00000 0.11340 0.11312 -2.62045 D35 0.12193 0.00035 0.00000 0.00275 0.00274 0.12468 D36 0.00718 0.00051 0.00000 0.00062 0.00070 0.00788 D37 3.14021 0.00050 0.00000 -0.00088 -0.00080 3.13941 D38 3.12476 -0.00050 0.00000 0.00633 0.00625 3.13102 D39 -0.02539 -0.00051 0.00000 0.00484 0.00476 -0.02063 D40 1.91127 0.00000 0.00000 -0.09703 -0.09703 1.81424 Item Value Threshold Converged? Maximum Force 0.014510 0.000450 NO RMS Force 0.002636 0.000300 NO Maximum Displacement 0.158075 0.001800 NO RMS Displacement 0.052087 0.001200 NO Predicted change in Energy= 2.021542D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116049 -1.310026 1.574445 2 6 0 0.534868 -2.030780 0.555380 3 6 0 0.961613 -1.323444 -0.568692 4 6 0 1.404992 0.088793 -0.405265 5 6 0 0.723206 0.839688 0.682079 6 6 0 -0.276452 0.062980 1.447461 7 1 0 -0.598959 -1.849936 2.389713 8 1 0 0.552801 -3.114713 0.570745 9 1 0 1.272556 -1.843827 -1.476373 10 1 0 -0.862126 0.619990 2.179028 11 6 0 0.993492 2.119722 0.977750 12 1 0 1.721982 2.715550 0.449002 13 6 0 2.361548 0.601555 -1.190742 14 1 0 2.844510 0.047191 -1.982685 15 1 0 0.495529 2.663597 1.766778 16 1 0 2.729006 1.614585 -1.097138 17 16 0 -1.626317 0.021249 -0.425368 18 8 0 -1.959044 1.394113 -0.625263 19 8 0 -0.746834 -0.872446 -1.198391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407718 0.000000 3 C 2.398868 1.394981 0.000000 4 C 2.861733 2.484461 1.489198 0.000000 5 C 2.474255 2.879429 2.510062 1.486941 0.000000 6 C 1.388165 2.416170 2.742234 2.502102 1.479324 7 H 1.090581 2.164034 3.385962 3.947961 3.449378 8 H 2.170637 1.084190 2.161963 3.455615 3.959636 9 H 3.394209 2.169598 1.091498 2.213556 3.487400 10 H 2.155716 3.407991 3.827914 3.478587 2.191438 11 C 3.653806 4.197071 3.774639 2.491332 1.341254 12 H 4.566207 4.893690 4.234069 2.780307 2.137928 13 C 4.175989 3.648957 2.460160 1.339737 2.499666 14 H 4.822875 4.011756 2.724577 2.135929 3.496992 15 H 4.025009 4.848320 4.644153 3.489199 2.134257 16 H 4.876991 4.564400 3.469143 2.135355 2.790934 17 S 2.837684 3.137421 2.919952 3.032128 2.723333 18 O 3.943059 4.398115 3.989807 3.615107 3.034963 19 O 2.877149 2.461749 1.875822 2.486641 2.937446 6 7 8 9 10 6 C 0.000000 7 H 2.156641 0.000000 8 H 3.399121 2.496969 0.000000 9 H 3.818919 4.295257 2.514735 0.000000 10 H 1.090167 2.492825 4.305414 4.897879 0.000000 11 C 2.462433 4.504190 5.268697 4.670152 2.671251 12 H 3.467966 5.476933 5.947585 4.969604 3.749930 13 C 3.769512 5.253005 4.492777 2.692096 4.663449 14 H 4.637516 5.880003 4.665787 2.510645 5.602419 15 H 2.731506 4.685929 5.901071 5.607020 2.487872 16 H 4.232640 5.936025 5.466622 3.771695 4.961725 17 S 2.308975 3.532913 3.946524 3.603690 2.779453 18 O 2.983156 4.632901 5.298048 4.653159 3.109107 19 O 2.845490 3.721807 3.137937 2.258050 3.694268 11 12 13 14 15 11 C 0.000000 12 H 1.079483 0.000000 13 C 2.979726 2.750778 0.000000 14 H 4.060274 3.780649 1.080623 0.000000 15 H 1.079969 1.800950 4.059676 5.140211 0.000000 16 H 2.751787 2.148667 1.081674 1.803956 3.780326 17 S 3.638095 4.385760 4.101904 4.734364 4.036055 18 O 3.437096 4.055884 4.428931 5.170196 3.654912 19 O 4.088692 4.656466 3.440171 3.789274 4.779048 16 17 18 19 16 H 0.000000 17 S 4.686026 0.000000 18 O 4.716894 1.426683 0.000000 19 O 4.275166 1.473006 2.633481 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221369 -1.277026 1.588810 2 6 0 0.376911 -2.055729 0.580171 3 6 0 0.860644 -1.394612 -0.548944 4 6 0 1.409443 -0.018514 -0.397673 5 6 0 0.782404 0.793299 0.678792 6 6 0 -0.276431 0.102800 1.447219 7 1 0 -0.747153 -1.770162 2.407184 8 1 0 0.312333 -3.137673 0.606556 9 1 0 1.134726 -1.946545 -1.449842 10 1 0 -0.820965 0.710289 2.170341 11 6 0 1.148038 2.052111 0.962812 12 1 0 1.921803 2.585329 0.431541 13 6 0 2.405316 0.411880 -1.183735 14 1 0 2.847875 -0.185796 -1.967744 15 1 0 0.689734 2.640438 1.743940 16 1 0 2.848344 1.394987 -1.098615 17 16 0 -1.618126 0.144226 -0.431478 18 8 0 -1.844735 1.536243 -0.646792 19 8 0 -0.806066 -0.821710 -1.191262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2972399 1.1083938 0.9409783 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.0190196072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Transition State Optimisation Non Aromatic Xylylene Exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999242 0.007598 0.002860 0.038067 Ang= 4.46 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) = 0.939687633416E-02 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000959667 -0.005398060 -0.001497286 2 6 -0.003330800 -0.001623478 0.005105709 3 6 -0.001851875 0.003137919 -0.004322536 4 6 0.000919361 0.000807950 -0.000442210 5 6 0.000758450 0.000509549 0.000104006 6 6 -0.002421883 0.004104879 -0.001982079 7 1 0.000376527 0.000008713 0.000146290 8 1 0.000329329 -0.000044748 0.000307139 9 1 0.000613256 -0.000354124 -0.000180516 10 1 0.000089556 0.000088218 0.000359235 11 6 0.000003092 -0.000141070 -0.000127381 12 1 -0.000058136 0.000022912 -0.000049633 13 6 -0.000144433 -0.000026109 0.000174737 14 1 0.000002796 -0.000002030 0.000013391 15 1 0.000013594 -0.000017236 0.000004654 16 1 -0.000037079 0.000016077 -0.000026946 17 16 -0.001301786 0.001921741 0.004892823 18 8 -0.000117100 0.000692403 0.000014217 19 8 0.005197462 -0.003703508 -0.002493613 ------------------------------------------------------------------- Cartesian Forces: Max 0.005398060 RMS 0.001924710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007674751 RMS 0.001468339 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05166 0.00186 0.00845 0.01071 0.01266 Eigenvalues --- 0.01690 0.01825 0.01933 0.01985 0.02091 Eigenvalues --- 0.02362 0.02867 0.03599 0.04202 0.04440 Eigenvalues --- 0.04578 0.06602 0.07817 0.08060 0.08538 Eigenvalues --- 0.08595 0.10158 0.10434 0.10681 0.10800 Eigenvalues --- 0.10906 0.13705 0.14506 0.14874 0.15664 Eigenvalues --- 0.17929 0.19053 0.26021 0.26379 0.26848 Eigenvalues --- 0.26902 0.27269 0.27933 0.27990 0.28054 Eigenvalues --- 0.30257 0.36881 0.37401 0.39235 0.45775 Eigenvalues --- 0.50304 0.57483 0.60783 0.72423 0.75609 Eigenvalues --- 0.77223 Eigenvectors required to have negative eigenvalues: R8 D32 D5 D9 D7 1 0.76024 -0.21096 0.20312 -0.18225 0.18149 R19 D34 D15 D12 R1 1 -0.17582 -0.17061 0.15871 -0.15743 0.13941 RFO step: Lambda0=9.195105516D-04 Lambda=-5.59217969D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01858808 RMS(Int)= 0.00030230 Iteration 2 RMS(Cart)= 0.00041833 RMS(Int)= 0.00007612 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00007612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66020 -0.00236 0.00000 0.00611 0.00611 2.66632 R2 2.62325 0.00462 0.00000 -0.00327 -0.00326 2.62000 R3 2.06090 -0.00006 0.00000 -0.00035 -0.00035 2.06055 R4 2.63613 0.00457 0.00000 -0.00570 -0.00571 2.63042 R5 2.04882 0.00005 0.00000 0.00047 0.00047 2.04930 R6 2.81418 0.00076 0.00000 -0.00303 -0.00305 2.81113 R7 2.06263 0.00049 0.00000 0.00062 0.00062 2.06326 R8 3.54479 -0.00451 0.00000 0.09723 0.09723 3.64202 R9 2.80991 -0.00014 0.00000 0.00017 0.00017 2.81008 R10 2.53174 -0.00023 0.00000 0.00046 0.00046 2.53220 R11 2.79552 0.00077 0.00000 0.00008 0.00010 2.79561 R12 2.53460 -0.00018 0.00000 0.00024 0.00024 2.53485 R13 2.06012 0.00024 0.00000 0.00055 0.00055 2.06067 R14 2.03993 0.00000 0.00000 0.00028 0.00028 2.04020 R15 2.04085 -0.00001 0.00000 0.00015 0.00015 2.04099 R16 2.04208 -0.00001 0.00000 -0.00002 -0.00002 2.04206 R17 2.04407 0.00000 0.00000 -0.00029 -0.00029 2.04378 R18 2.69604 0.00069 0.00000 -0.00111 -0.00111 2.69493 R19 2.78358 0.00501 0.00000 -0.00509 -0.00509 2.77849 A1 2.08704 0.00002 0.00000 0.00301 0.00283 2.08987 A2 2.08568 -0.00006 0.00000 -0.00283 -0.00276 2.08292 A3 2.10236 0.00004 0.00000 0.00100 0.00107 2.10343 A4 2.05462 -0.00095 0.00000 0.00483 0.00459 2.05921 A5 2.10513 0.00021 0.00000 -0.00432 -0.00427 2.10086 A6 2.10982 0.00071 0.00000 0.00210 0.00216 2.11197 A7 2.07545 0.00095 0.00000 0.01240 0.01204 2.08749 A8 2.11239 -0.00008 0.00000 -0.00080 -0.00086 2.11152 A9 1.68484 -0.00212 0.00000 -0.01180 -0.01167 1.67316 A10 2.04718 -0.00068 0.00000 -0.00204 -0.00212 2.04506 A11 1.65088 -0.00069 0.00000 -0.02114 -0.02103 1.62985 A12 1.66586 0.00228 0.00000 0.00371 0.00366 1.66952 A13 2.00714 -0.00026 0.00000 0.00346 0.00325 2.01040 A14 2.10736 0.00022 0.00000 -0.00073 -0.00063 2.10673 A15 2.16860 0.00004 0.00000 -0.00274 -0.00264 2.16596 A16 2.00760 0.00001 0.00000 0.00473 0.00456 2.01216 A17 2.15405 -0.00012 0.00000 -0.00154 -0.00145 2.15260 A18 2.12140 0.00012 0.00000 -0.00319 -0.00311 2.11829 A19 2.08123 0.00019 0.00000 0.00777 0.00749 2.08872 A20 2.10140 -0.00020 0.00000 0.00148 0.00144 2.10283 A21 2.02859 -0.00012 0.00000 0.00059 0.00055 2.02913 A22 2.15890 0.00001 0.00000 -0.00014 -0.00014 2.15876 A23 2.15167 -0.00001 0.00000 0.00031 0.00031 2.15198 A24 1.97258 0.00000 0.00000 -0.00018 -0.00018 1.97240 A25 2.15607 0.00000 0.00000 -0.00056 -0.00056 2.15551 A26 2.15347 -0.00001 0.00000 0.00065 0.00065 2.15412 A27 1.97364 0.00001 0.00000 -0.00009 -0.00009 1.97355 A28 2.27778 0.00017 0.00000 0.00451 0.00451 2.28229 A29 2.11005 -0.00767 0.00000 -0.01725 -0.01725 2.09280 D1 -0.03069 0.00025 0.00000 0.00826 0.00823 -0.02246 D2 -2.99725 0.00039 0.00000 -0.00859 -0.00858 -3.00584 D3 2.97509 0.00023 0.00000 0.01819 0.01816 2.99326 D4 0.00853 0.00038 0.00000 0.00134 0.00135 0.00988 D5 -0.51782 -0.00028 0.00000 0.03085 0.03089 -0.48694 D6 3.03705 0.00012 0.00000 0.00380 0.00380 3.04085 D7 2.76090 -0.00025 0.00000 0.02112 0.02114 2.78203 D8 0.03259 0.00015 0.00000 -0.00593 -0.00595 0.02664 D9 0.57034 -0.00009 0.00000 -0.04246 -0.04255 0.52779 D10 -2.90854 0.00039 0.00000 -0.01039 -0.01040 -2.91895 D11 -1.15635 0.00174 0.00000 -0.01363 -0.01361 -1.16996 D12 -2.74678 -0.00029 0.00000 -0.02623 -0.02630 -2.77308 D13 0.05752 0.00020 0.00000 0.00583 0.00585 0.06337 D14 1.80972 0.00155 0.00000 0.00259 0.00264 1.81236 D15 -0.54644 0.00012 0.00000 0.03813 0.03823 -0.50821 D16 2.58245 0.00048 0.00000 0.03689 0.03698 2.61943 D17 2.91993 -0.00045 0.00000 0.00716 0.00718 2.92711 D18 -0.23437 -0.00009 0.00000 0.00592 0.00593 -0.22843 D19 1.20000 -0.00256 0.00000 0.01455 0.01450 1.21450 D20 -1.95429 -0.00220 0.00000 0.01331 0.01325 -1.94104 D21 1.13960 -0.00054 0.00000 -0.02667 -0.02663 1.11296 D22 -0.95183 -0.00105 0.00000 -0.03368 -0.03371 -0.98554 D23 -3.01166 -0.00058 0.00000 -0.02895 -0.02895 -3.04062 D24 0.01501 -0.00057 0.00000 -0.00165 -0.00163 0.01338 D25 3.13925 -0.00009 0.00000 -0.00189 -0.00189 3.13735 D26 -3.11338 -0.00094 0.00000 -0.00038 -0.00035 -3.11373 D27 0.01086 -0.00046 0.00000 -0.00062 -0.00062 0.01025 D28 0.02191 -0.00021 0.00000 0.00096 0.00096 0.02287 D29 -3.12067 -0.00024 0.00000 -0.00048 -0.00047 -3.12114 D30 -3.13361 0.00019 0.00000 -0.00035 -0.00036 -3.13397 D31 0.00700 0.00015 0.00000 -0.00179 -0.00179 0.00521 D32 0.50415 0.00053 0.00000 -0.03246 -0.03249 0.47165 D33 -3.03391 0.00013 0.00000 -0.00639 -0.00640 -3.04031 D34 -2.62045 0.00006 0.00000 -0.03224 -0.03225 -2.65271 D35 0.12468 -0.00034 0.00000 -0.00617 -0.00616 0.11852 D36 0.00788 -0.00019 0.00000 0.00029 0.00030 0.00818 D37 3.13941 -0.00024 0.00000 -0.00019 -0.00018 3.13923 D38 3.13102 0.00032 0.00000 0.00011 0.00010 3.13112 D39 -0.02063 0.00027 0.00000 -0.00038 -0.00039 -0.02101 D40 1.81424 -0.00021 0.00000 0.03370 0.03370 1.84794 Item Value Threshold Converged? Maximum Force 0.007675 0.000450 NO RMS Force 0.001468 0.000300 NO Maximum Displacement 0.067482 0.001800 NO RMS Displacement 0.018581 0.001200 NO Predicted change in Energy= 1.861403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125737 -1.311830 1.572060 2 6 0 0.525546 -2.035907 0.551113 3 6 0 0.986931 -1.331147 -0.557034 4 6 0 1.414842 0.085027 -0.401309 5 6 0 0.730149 0.837406 0.683301 6 6 0 -0.262928 0.063236 1.459838 7 1 0 -0.617935 -1.853242 2.380503 8 1 0 0.529081 -3.120256 0.564681 9 1 0 1.308266 -1.852616 -1.460862 10 1 0 -0.844485 0.622816 2.193158 11 6 0 0.993023 2.121324 0.969241 12 1 0 1.716048 2.718159 0.433872 13 6 0 2.365067 0.603518 -1.191116 14 1 0 2.851629 0.049717 -1.981229 15 1 0 0.493859 2.667859 1.755777 16 1 0 2.722257 1.620654 -1.104311 17 16 0 -1.632478 0.019288 -0.426369 18 8 0 -1.986767 1.390423 -0.594359 19 8 0 -0.756043 -0.850587 -1.224489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410954 0.000000 3 C 2.402384 1.391960 0.000000 4 C 2.866841 2.489240 1.487585 0.000000 5 C 2.478235 2.883620 2.511373 1.487030 0.000000 6 C 1.386442 2.419478 2.752131 2.505844 1.479375 7 H 1.090397 2.165083 3.387817 3.953169 3.455056 8 H 2.171176 1.084440 2.160737 3.462882 3.964542 9 H 3.398151 2.166631 1.091828 2.210989 3.488247 10 H 2.155276 3.412053 3.838700 3.482102 2.192074 11 C 3.660814 4.204276 3.774800 2.490551 1.341384 12 H 4.574763 4.902263 4.232066 2.778783 2.138093 13 C 4.184233 3.658655 2.458505 1.339983 2.498219 14 H 4.831602 4.021597 2.722538 2.135825 3.495833 15 H 4.031820 4.855680 4.645887 3.488875 2.134618 16 H 4.886052 4.575632 3.467564 2.135813 2.788822 17 S 2.834759 3.136298 2.949925 3.048133 2.735451 18 O 3.931790 4.400405 4.031280 3.648599 3.052847 19 O 2.903570 2.490024 1.927276 2.503147 2.949196 6 7 8 9 10 6 C 0.000000 7 H 2.155584 0.000000 8 H 3.400472 2.493628 0.000000 9 H 3.830094 4.297247 2.513337 0.000000 10 H 1.090458 2.493448 4.306880 4.910597 0.000000 11 C 2.460452 4.514866 5.277602 4.668723 2.668321 12 H 3.466636 5.489495 5.959286 4.964703 3.747250 13 C 3.771712 5.262169 4.507789 2.687412 4.664216 14 H 4.641291 5.889298 4.682373 2.504320 5.604927 15 H 2.728437 4.697523 5.909503 5.607558 2.482875 16 H 4.232226 5.947165 5.483775 3.766975 4.958895 17 S 2.331389 3.523378 3.938433 3.636231 2.801267 18 O 2.992118 4.609215 5.293307 4.703762 3.108742 19 O 2.878167 3.744377 3.162921 2.306795 3.722775 11 12 13 14 15 11 C 0.000000 12 H 1.079628 0.000000 13 C 2.975463 2.744725 0.000000 14 H 4.056014 3.773968 1.080609 0.000000 15 H 1.080048 1.801030 4.055502 5.136045 0.000000 16 H 2.746005 2.140790 1.081520 1.803764 3.773924 17 S 3.641365 4.385949 4.111755 4.746129 4.037078 18 O 3.443575 4.065831 4.462488 5.208741 3.648079 19 O 4.087046 4.647295 3.443379 3.794536 4.777416 16 17 18 19 16 H 0.000000 17 S 4.689105 0.000000 18 O 4.742148 1.426097 0.000000 19 O 4.268495 1.470312 2.633225 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216852 -1.275687 1.589376 2 6 0 0.395315 -2.053139 0.583587 3 6 0 0.907759 -1.394057 -0.530219 4 6 0 1.422085 -0.005256 -0.390186 5 6 0 0.777883 0.803411 0.678606 6 6 0 -0.267146 0.103551 1.457491 7 1 0 -0.747694 -1.774025 2.401060 8 1 0 0.331071 -3.135306 0.611825 9 1 0 1.202430 -1.947119 -1.424301 10 1 0 -0.817917 0.708475 2.178474 11 6 0 1.118305 2.072328 0.949292 12 1 0 1.881009 2.615412 0.411761 13 6 0 2.408484 0.441931 -1.179233 14 1 0 2.865218 -0.152102 -1.957845 15 1 0 0.648566 2.659845 1.724324 16 1 0 2.827823 1.435950 -1.103294 17 16 0 -1.623138 0.118650 -0.438934 18 8 0 -1.889944 1.506712 -0.628278 19 8 0 -0.796969 -0.815215 -1.218140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962454 1.0987187 0.9347424 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4354318290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Transition State Optimisation Non Aromatic Xylylene Exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000582 0.000831 -0.007028 Ang= 0.81 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) = 0.952834562440E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116285 0.000619264 0.000302652 2 6 0.000362565 0.000262253 -0.000811150 3 6 0.000995195 -0.000516816 0.000795105 4 6 -0.000370419 -0.000177968 0.000081305 5 6 -0.000135435 -0.000076212 -0.000109743 6 6 0.000500173 -0.000565757 0.000475536 7 1 -0.000087414 -0.000036098 -0.000043190 8 1 -0.000118051 -0.000004504 -0.000085177 9 1 -0.000233321 0.000089386 0.000021480 10 1 -0.000034039 0.000006040 -0.000050518 11 6 -0.000031964 0.000038381 -0.000015712 12 1 0.000006969 -0.000001438 0.000008429 13 6 0.000001715 0.000013488 -0.000072935 14 1 0.000000112 0.000000552 -0.000008021 15 1 -0.000005673 0.000004773 -0.000002912 16 1 0.000008930 0.000000625 0.000006394 17 16 0.000210383 -0.000000100 -0.000669516 18 8 -0.000124629 -0.000055980 -0.000104887 19 8 -0.000828812 0.000400111 0.000282860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995195 RMS 0.000319019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001671785 RMS 0.000277576 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06455 0.00181 0.00941 0.01076 0.01316 Eigenvalues --- 0.01690 0.01824 0.01931 0.01988 0.02123 Eigenvalues --- 0.02398 0.02883 0.03637 0.04192 0.04440 Eigenvalues --- 0.04576 0.06631 0.07834 0.08077 0.08538 Eigenvalues --- 0.08595 0.10177 0.10448 0.10683 0.10803 Eigenvalues --- 0.10915 0.13723 0.14543 0.14874 0.15680 Eigenvalues --- 0.17932 0.19149 0.26023 0.26386 0.26848 Eigenvalues --- 0.26902 0.27274 0.27933 0.27995 0.28059 Eigenvalues --- 0.30688 0.36911 0.37417 0.39244 0.45781 Eigenvalues --- 0.50306 0.57517 0.60830 0.72406 0.75609 Eigenvalues --- 0.77221 Eigenvectors required to have negative eigenvalues: R8 D32 D5 D9 R19 1 0.75490 -0.20764 0.19882 -0.18824 -0.18044 D7 D34 D15 D12 R1 1 0.17613 -0.16990 0.16412 -0.15655 0.14261 RFO step: Lambda0=3.242375425D-05 Lambda=-1.91408893D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00455748 RMS(Int)= 0.00001862 Iteration 2 RMS(Cart)= 0.00003157 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66632 0.00031 0.00000 -0.00180 -0.00180 2.66451 R2 2.62000 -0.00058 0.00000 0.00149 0.00149 2.62149 R3 2.06055 0.00003 0.00000 0.00004 0.00004 2.06059 R4 2.63042 -0.00062 0.00000 0.00175 0.00175 2.63217 R5 2.04930 0.00000 0.00000 -0.00002 -0.00002 2.04927 R6 2.81113 -0.00025 0.00000 0.00025 0.00025 2.81138 R7 2.06326 -0.00013 0.00000 -0.00017 -0.00017 2.06309 R8 3.64202 0.00093 0.00000 -0.01846 -0.01846 3.62357 R9 2.81008 0.00005 0.00000 -0.00007 -0.00007 2.81001 R10 2.53220 0.00006 0.00000 -0.00002 -0.00002 2.53218 R11 2.79561 -0.00003 0.00000 0.00010 0.00010 2.79571 R12 2.53485 0.00003 0.00000 -0.00002 -0.00002 2.53483 R13 2.06067 -0.00001 0.00000 -0.00005 -0.00005 2.06062 R14 2.04020 0.00000 0.00000 -0.00005 -0.00005 2.04015 R15 2.04099 0.00000 0.00000 -0.00003 -0.00003 2.04097 R16 2.04206 0.00001 0.00000 0.00003 0.00003 2.04209 R17 2.04378 0.00000 0.00000 0.00008 0.00008 2.04386 R18 2.69493 -0.00001 0.00000 0.00038 0.00038 2.69532 R19 2.77849 -0.00050 0.00000 0.00221 0.00221 2.78070 A1 2.08987 -0.00012 0.00000 -0.00056 -0.00057 2.08930 A2 2.08292 0.00004 0.00000 0.00066 0.00066 2.08359 A3 2.10343 0.00007 0.00000 -0.00031 -0.00031 2.10312 A4 2.05921 0.00025 0.00000 -0.00053 -0.00054 2.05867 A5 2.10086 -0.00008 0.00000 0.00096 0.00096 2.10182 A6 2.11197 -0.00016 0.00000 -0.00078 -0.00078 2.11120 A7 2.08749 -0.00008 0.00000 -0.00099 -0.00099 2.08650 A8 2.11152 -0.00009 0.00000 -0.00025 -0.00025 2.11128 A9 1.67316 0.00047 0.00000 -0.00005 -0.00005 1.67311 A10 2.04506 0.00019 0.00000 0.00066 0.00066 2.04572 A11 1.62985 -0.00007 0.00000 0.00286 0.00286 1.63271 A12 1.66952 -0.00046 0.00000 -0.00082 -0.00082 1.66870 A13 2.01040 0.00002 0.00000 -0.00040 -0.00041 2.00999 A14 2.10673 -0.00003 0.00000 0.00005 0.00005 2.10678 A15 2.16596 0.00002 0.00000 0.00038 0.00038 2.16634 A16 2.01216 0.00003 0.00000 -0.00071 -0.00072 2.01144 A17 2.15260 0.00000 0.00000 0.00015 0.00015 2.15275 A18 2.11829 -0.00003 0.00000 0.00058 0.00058 2.11887 A19 2.08872 0.00002 0.00000 -0.00089 -0.00090 2.08782 A20 2.10283 0.00003 0.00000 -0.00070 -0.00070 2.10213 A21 2.02913 0.00001 0.00000 -0.00014 -0.00014 2.02899 A22 2.15876 0.00000 0.00000 0.00006 0.00006 2.15882 A23 2.15198 0.00000 0.00000 -0.00004 -0.00004 2.15194 A24 1.97240 0.00000 0.00000 -0.00002 -0.00002 1.97238 A25 2.15551 0.00000 0.00000 0.00010 0.00010 2.15561 A26 2.15412 0.00000 0.00000 -0.00011 -0.00011 2.15400 A27 1.97355 0.00000 0.00000 0.00002 0.00002 1.97357 A28 2.28229 -0.00003 0.00000 -0.00116 -0.00116 2.28113 A29 2.09280 0.00167 0.00000 0.00294 0.00294 2.09573 D1 -0.02246 0.00003 0.00000 0.00003 0.00003 -0.02243 D2 -3.00584 -0.00001 0.00000 0.00260 0.00260 -3.00324 D3 2.99326 0.00000 0.00000 -0.00189 -0.00189 2.99137 D4 0.00988 -0.00004 0.00000 0.00068 0.00068 0.01056 D5 -0.48694 0.00013 0.00000 -0.00501 -0.00501 -0.49194 D6 3.04085 -0.00004 0.00000 0.00013 0.00013 3.04099 D7 2.78203 0.00016 0.00000 -0.00314 -0.00314 2.77889 D8 0.02664 -0.00001 0.00000 0.00200 0.00200 0.02864 D9 0.52779 -0.00012 0.00000 0.00420 0.00420 0.53199 D10 -2.91895 -0.00003 0.00000 0.00214 0.00214 -2.91681 D11 -1.16996 -0.00030 0.00000 0.00108 0.00108 -1.16888 D12 -2.77308 -0.00007 0.00000 0.00178 0.00178 -2.77130 D13 0.06337 0.00002 0.00000 -0.00028 -0.00028 0.06309 D14 1.81236 -0.00024 0.00000 -0.00134 -0.00134 1.81102 D15 -0.50821 0.00007 0.00000 -0.00344 -0.00344 -0.51165 D16 2.61943 0.00001 0.00000 -0.00178 -0.00178 2.61765 D17 2.92711 0.00004 0.00000 -0.00131 -0.00131 2.92581 D18 -0.22843 -0.00003 0.00000 0.00035 0.00035 -0.22808 D19 1.21450 0.00057 0.00000 -0.00197 -0.00197 1.21253 D20 -1.94104 0.00050 0.00000 -0.00032 -0.00032 -1.94136 D21 1.11296 0.00033 0.00000 0.01005 0.01005 1.12302 D22 -0.98554 0.00037 0.00000 0.01062 0.01062 -0.97491 D23 -3.04062 0.00024 0.00000 0.00964 0.00964 -3.03098 D24 0.01338 0.00014 0.00000 -0.00120 -0.00120 0.01217 D25 3.13735 0.00004 0.00000 0.00002 0.00002 3.13738 D26 -3.11373 0.00020 0.00000 -0.00292 -0.00292 -3.11665 D27 0.01025 0.00011 0.00000 -0.00170 -0.00170 0.00855 D28 0.02287 0.00004 0.00000 -0.00130 -0.00130 0.02157 D29 -3.12114 0.00004 0.00000 -0.00102 -0.00102 -3.12215 D30 -3.13397 -0.00003 0.00000 0.00051 0.00051 -3.13346 D31 0.00521 -0.00003 0.00000 0.00079 0.00079 0.00600 D32 0.47165 -0.00019 0.00000 0.00543 0.00543 0.47708 D33 -3.04031 -0.00002 0.00000 0.00039 0.00039 -3.03992 D34 -2.65271 -0.00010 0.00000 0.00424 0.00424 -2.64847 D35 0.11852 0.00007 0.00000 -0.00081 -0.00081 0.11771 D36 0.00818 0.00004 0.00000 -0.00054 -0.00054 0.00764 D37 3.13923 0.00004 0.00000 -0.00031 -0.00031 3.13892 D38 3.13112 -0.00006 0.00000 0.00075 0.00075 3.13186 D39 -0.02101 -0.00006 0.00000 0.00098 0.00098 -0.02004 D40 1.84794 0.00035 0.00000 -0.00266 -0.00266 1.84528 Item Value Threshold Converged? Maximum Force 0.001672 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.024373 0.001800 NO RMS Displacement 0.004561 0.001200 NO Predicted change in Energy= 6.649650D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124375 -1.312901 1.573168 2 6 0 0.526414 -2.036100 0.552602 3 6 0 0.984116 -1.330425 -0.557651 4 6 0 1.413272 0.085437 -0.401243 5 6 0 0.729345 0.837206 0.684226 6 6 0 -0.264893 0.062447 1.458784 7 1 0 -0.615519 -1.853976 2.382506 8 1 0 0.531161 -3.120443 0.565296 9 1 0 1.303218 -1.851776 -1.462228 10 1 0 -0.846448 0.621341 2.192593 11 6 0 0.992849 2.120718 0.971358 12 1 0 1.716291 2.717671 0.436738 13 6 0 2.362226 0.604234 -1.192360 14 1 0 2.847768 0.050744 -1.983339 15 1 0 0.493929 2.666730 1.758391 16 1 0 2.719491 1.621396 -1.105630 17 16 0 -1.627373 0.023452 -0.425868 18 8 0 -1.978598 1.393880 -0.607256 19 8 0 -0.752549 -0.855792 -1.217622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409999 0.000000 3 C 2.401968 1.392886 0.000000 4 C 2.866707 2.489430 1.487718 0.000000 5 C 2.478309 2.883469 2.511133 1.486995 0.000000 6 C 1.387232 2.418933 2.750660 2.505288 1.479426 7 H 1.090418 2.164654 3.387840 3.953046 3.454746 8 H 2.170884 1.084427 2.161098 3.462656 3.964392 9 H 3.397357 2.167242 1.091738 2.211470 3.488154 10 H 2.155544 3.411204 3.837212 3.481596 2.192006 11 C 3.660616 4.203815 3.774697 2.490614 1.341374 12 H 4.574389 4.901793 4.232254 2.778972 2.138098 13 C 4.184105 3.658752 2.458648 1.339974 2.498430 14 H 4.831346 4.021766 2.722758 2.135886 3.496018 15 H 4.031633 4.855058 4.645598 3.488879 2.134575 16 H 4.886065 4.575653 3.467716 2.135776 2.789126 17 S 2.835663 3.136552 2.944524 3.041377 2.729216 18 O 3.939423 4.402853 4.025167 3.641325 3.051355 19 O 2.896905 2.482452 1.917509 2.498633 2.946061 6 7 8 9 10 6 C 0.000000 7 H 2.156125 0.000000 8 H 3.400414 2.494206 0.000000 9 H 3.828255 4.296921 2.513253 0.000000 10 H 1.090432 2.493308 4.306605 4.908674 0.000000 11 C 2.460890 4.514020 5.277103 4.668981 2.668813 12 H 3.466970 5.488470 5.958577 4.965536 3.747701 13 C 3.771452 5.262074 4.507258 2.688180 4.664095 14 H 4.640798 5.889220 4.681734 2.505349 5.604571 15 H 2.729077 4.696506 5.908995 5.607515 2.483698 16 H 4.232386 5.947066 5.483231 3.767747 4.959265 17 S 2.325894 3.526406 3.940272 3.630274 2.797079 18 O 2.996334 4.620089 5.296497 4.694207 3.117328 19 O 2.871257 3.738457 3.155210 2.297389 3.717567 11 12 13 14 15 11 C 0.000000 12 H 1.079602 0.000000 13 C 2.976003 2.745507 0.000000 14 H 4.056569 3.774853 1.080625 0.000000 15 H 1.080032 1.800981 4.056027 5.136583 0.000000 16 H 2.746725 2.141758 1.081563 1.803823 3.774714 17 S 3.635427 4.379840 4.103866 4.738496 4.032099 18 O 3.442356 4.061348 4.450689 5.195327 3.651002 19 O 4.086277 4.647765 3.440078 3.790833 4.776873 16 17 18 19 16 H 0.000000 17 S 4.680889 0.000000 18 O 4.729923 1.426301 0.000000 19 O 4.266622 1.471482 2.633774 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215209 -1.284787 1.584897 2 6 0 0.395790 -2.056432 0.575273 3 6 0 0.903468 -1.390862 -0.538015 4 6 0 1.418814 -0.002996 -0.391207 5 6 0 0.776108 0.799821 0.682836 6 6 0 -0.269235 0.095514 1.457375 7 1 0 -0.744134 -1.786793 2.395601 8 1 0 0.333041 -3.138812 0.597602 9 1 0 1.195245 -1.939384 -1.435725 10 1 0 -0.819540 0.696221 2.182192 11 6 0 1.117073 2.067097 0.960394 12 1 0 1.879583 2.612990 0.425492 13 6 0 2.403154 0.448513 -1.180348 14 1 0 2.858331 -0.141368 -1.963039 15 1 0 0.648105 2.650308 1.739113 16 1 0 2.822404 1.442284 -1.100177 17 16 0 -1.619588 0.123747 -0.436176 18 8 0 -1.883792 1.511602 -0.632103 19 8 0 -0.796135 -0.815428 -1.214082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2950106 1.1018122 0.9366649 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5535048253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Transition State Optimisation Non Aromatic Xylylene Exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002016 -0.000057 0.000142 Ang= -0.23 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) = 0.953578740871E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002633 -0.000060616 -0.000008569 2 6 0.000004746 0.000009209 0.000057031 3 6 -0.000002437 -0.000007210 -0.000050079 4 6 -0.000014294 -0.000017543 0.000021197 5 6 0.000028117 0.000008401 0.000003952 6 6 -0.000002900 0.000103362 -0.000042024 7 1 -0.000006540 -0.000002795 -0.000004353 8 1 -0.000010418 -0.000004062 -0.000004771 9 1 -0.000007881 0.000004902 0.000004870 10 1 -0.000002204 -0.000002353 0.000001823 11 6 -0.000005050 0.000004821 -0.000006295 12 1 -0.000001211 0.000000789 -0.000000421 13 6 -0.000002212 0.000002835 -0.000002444 14 1 0.000000491 -0.000000395 -0.000000649 15 1 0.000001542 -0.000000090 0.000000235 16 1 0.000000020 0.000001297 -0.000000259 17 16 -0.000123288 -0.000042842 0.000022703 18 8 0.000053646 -0.000006698 0.000049376 19 8 0.000092506 0.000008990 -0.000041321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123288 RMS 0.000031813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138422 RMS 0.000034663 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06714 0.00167 0.00992 0.01083 0.01346 Eigenvalues --- 0.01685 0.01814 0.01928 0.01987 0.02134 Eigenvalues --- 0.02394 0.02887 0.03944 0.04271 0.04451 Eigenvalues --- 0.04574 0.06653 0.07840 0.08104 0.08538 Eigenvalues --- 0.08595 0.10192 0.10447 0.10684 0.10804 Eigenvalues --- 0.10914 0.13727 0.14572 0.14875 0.15693 Eigenvalues --- 0.17932 0.19437 0.26026 0.26387 0.26848 Eigenvalues --- 0.26902 0.27276 0.27933 0.28002 0.28063 Eigenvalues --- 0.31121 0.36940 0.37420 0.39264 0.45793 Eigenvalues --- 0.50305 0.57522 0.60967 0.72391 0.75608 Eigenvalues --- 0.77220 Eigenvectors required to have negative eigenvalues: R8 D32 D5 D9 R19 1 0.75974 -0.20377 0.19484 -0.18928 -0.17975 D7 D15 D34 D12 R1 1 0.16642 0.16569 -0.16474 -0.14670 0.14027 RFO step: Lambda0=8.958447614D-08 Lambda=-1.03676796D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00136243 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66451 0.00001 0.00000 0.00013 0.00013 2.66464 R2 2.62149 0.00009 0.00000 -0.00004 -0.00004 2.62144 R3 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R4 2.63217 0.00002 0.00000 -0.00011 -0.00011 2.63206 R5 2.04927 0.00000 0.00000 0.00002 0.00002 2.04929 R6 2.81138 0.00001 0.00000 -0.00005 -0.00005 2.81133 R7 2.06309 -0.00001 0.00000 -0.00005 -0.00005 2.06303 R8 3.62357 -0.00004 0.00000 0.00077 0.00077 3.62434 R9 2.81001 -0.00003 0.00000 -0.00005 -0.00005 2.80997 R10 2.53218 0.00000 0.00000 0.00002 0.00002 2.53220 R11 2.79571 -0.00002 0.00000 -0.00004 -0.00004 2.79567 R12 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R13 2.06062 0.00000 0.00000 0.00002 0.00002 2.06063 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00001 0.00001 2.04097 R16 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 R17 2.04386 0.00000 0.00000 -0.00001 -0.00001 2.04385 R18 2.69532 -0.00003 0.00000 0.00000 0.00000 2.69532 R19 2.78070 0.00005 0.00000 -0.00005 -0.00005 2.78065 A1 2.08930 0.00001 0.00000 0.00002 0.00002 2.08933 A2 2.08359 -0.00001 0.00000 -0.00008 -0.00008 2.08351 A3 2.10312 0.00000 0.00000 0.00003 0.00003 2.10315 A4 2.05867 -0.00003 0.00000 0.00001 0.00001 2.05868 A5 2.10182 0.00002 0.00000 -0.00008 -0.00008 2.10174 A6 2.11120 0.00002 0.00000 0.00000 0.00000 2.11120 A7 2.08650 0.00000 0.00000 -0.00009 -0.00009 2.08641 A8 2.11128 0.00004 0.00000 0.00018 0.00018 2.11146 A9 1.67311 -0.00007 0.00000 0.00027 0.00027 1.67338 A10 2.04572 -0.00004 0.00000 0.00004 0.00004 2.04576 A11 1.63271 0.00003 0.00000 -0.00020 -0.00020 1.63251 A12 1.66870 0.00002 0.00000 -0.00049 -0.00049 1.66822 A13 2.00999 0.00005 0.00000 0.00010 0.00010 2.01010 A14 2.10678 -0.00002 0.00000 -0.00006 -0.00006 2.10672 A15 2.16634 -0.00003 0.00000 -0.00005 -0.00005 2.16630 A16 2.01144 -0.00003 0.00000 -0.00003 -0.00003 2.01141 A17 2.15275 0.00001 0.00000 0.00003 0.00003 2.15278 A18 2.11887 0.00002 0.00000 0.00001 0.00001 2.11888 A19 2.08782 0.00000 0.00000 0.00016 0.00016 2.08798 A20 2.10213 0.00000 0.00000 0.00003 0.00003 2.10217 A21 2.02899 0.00000 0.00000 0.00001 0.00001 2.02900 A22 2.15882 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A24 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 A25 2.15561 0.00000 0.00000 0.00001 0.00001 2.15562 A26 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28113 0.00003 0.00000 0.00002 0.00002 2.28115 A29 2.09573 -0.00012 0.00000 0.00029 0.00029 2.09603 D1 -0.02243 -0.00002 0.00000 0.00001 0.00001 -0.02242 D2 -3.00324 -0.00001 0.00000 0.00052 0.00052 -3.00272 D3 2.99137 -0.00001 0.00000 -0.00021 -0.00021 2.99116 D4 0.01056 0.00000 0.00000 0.00030 0.00030 0.01086 D5 -0.49194 0.00000 0.00000 0.00042 0.00042 -0.49152 D6 3.04099 0.00000 0.00000 -0.00018 -0.00018 3.04081 D7 2.77889 0.00000 0.00000 0.00065 0.00065 2.77955 D8 0.02864 0.00000 0.00000 0.00005 0.00005 0.02869 D9 0.53199 0.00000 0.00000 0.00001 0.00001 0.53200 D10 -2.91681 0.00001 0.00000 0.00048 0.00048 -2.91633 D11 -1.16888 0.00000 0.00000 0.00011 0.00011 -1.16877 D12 -2.77130 -0.00001 0.00000 -0.00051 -0.00051 -2.77180 D13 0.06309 -0.00001 0.00000 -0.00004 -0.00004 0.06305 D14 1.81102 -0.00001 0.00000 -0.00041 -0.00041 1.81061 D15 -0.51165 0.00000 0.00000 -0.00056 -0.00056 -0.51220 D16 2.61765 0.00001 0.00000 -0.00052 -0.00052 2.61713 D17 2.92581 -0.00002 0.00000 -0.00103 -0.00103 2.92477 D18 -0.22808 -0.00001 0.00000 -0.00100 -0.00100 -0.22908 D19 1.21253 -0.00006 0.00000 -0.00038 -0.00038 1.21214 D20 -1.94136 -0.00005 0.00000 -0.00034 -0.00034 -1.94170 D21 1.12302 -0.00011 0.00000 -0.00278 -0.00278 1.12023 D22 -0.97491 -0.00011 0.00000 -0.00269 -0.00269 -0.97760 D23 -3.03098 -0.00008 0.00000 -0.00264 -0.00264 -3.03362 D24 0.01217 -0.00002 0.00000 0.00097 0.00097 0.01314 D25 3.13738 0.00000 0.00000 0.00121 0.00121 3.13858 D26 -3.11665 -0.00003 0.00000 0.00093 0.00093 -3.11573 D27 0.00855 -0.00001 0.00000 0.00117 0.00117 0.00972 D28 0.02157 -0.00001 0.00000 0.00002 0.00002 0.02159 D29 -3.12215 -0.00001 0.00000 0.00006 0.00006 -3.12209 D30 -3.13346 0.00001 0.00000 0.00006 0.00006 -3.13340 D31 0.00600 0.00001 0.00000 0.00011 0.00011 0.00610 D32 0.47708 0.00001 0.00000 -0.00094 -0.00094 0.47614 D33 -3.03992 0.00001 0.00000 -0.00036 -0.00036 -3.04028 D34 -2.64847 -0.00001 0.00000 -0.00118 -0.00118 -2.64964 D35 0.11771 -0.00001 0.00000 -0.00059 -0.00059 0.11712 D36 0.00764 -0.00001 0.00000 -0.00008 -0.00008 0.00756 D37 3.13892 -0.00001 0.00000 -0.00013 -0.00013 3.13880 D38 3.13186 0.00001 0.00000 0.00018 0.00018 3.13204 D39 -0.02004 0.00001 0.00000 0.00013 0.00013 -0.01991 D40 1.84528 -0.00014 0.00000 -0.00143 -0.00143 1.84385 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.008502 0.001800 NO RMS Displacement 0.001363 0.001200 NO Predicted change in Energy=-4.735918D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124378 -1.312768 1.572873 2 6 0 0.526323 -2.036038 0.552211 3 6 0 0.984273 -1.330375 -0.557875 4 6 0 1.413771 0.085319 -0.401120 5 6 0 0.729497 0.837356 0.683910 6 6 0 -0.264548 0.062609 1.458684 7 1 0 -0.615871 -1.853899 2.381969 8 1 0 0.530338 -3.120396 0.564582 9 1 0 1.302914 -1.851494 -1.462714 10 1 0 -0.846148 0.621551 2.192431 11 6 0 0.992339 2.121166 0.970330 12 1 0 1.715517 2.718177 0.435419 13 6 0 2.363364 0.603810 -1.191686 14 1 0 2.849154 0.050185 -1.982414 15 1 0 0.493054 2.667379 1.756995 16 1 0 2.720973 1.620826 -1.104685 17 16 0 -1.628619 0.022005 -0.425359 18 8 0 -1.979261 1.393105 -0.602757 19 8 0 -0.752366 -0.854676 -1.218328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410065 0.000000 3 C 2.401979 1.392828 0.000000 4 C 2.866566 2.489289 1.487693 0.000000 5 C 2.478385 2.883577 2.511175 1.486971 0.000000 6 C 1.387208 2.418985 2.750721 2.505223 1.479403 7 H 1.090424 2.164670 3.387804 3.952923 3.454891 8 H 2.170904 1.084436 2.161051 3.462607 3.964556 9 H 3.397378 2.167273 1.091711 2.211452 3.488082 10 H 2.155549 3.411272 3.837269 3.481564 2.192000 11 C 3.660876 4.204085 3.774732 2.490612 1.341376 12 H 4.574662 4.902079 4.232271 2.778990 2.138100 13 C 4.183889 3.658510 2.458593 1.339983 2.498385 14 H 4.831108 4.021466 2.722689 2.135895 3.495979 15 H 4.031959 4.855382 4.645637 3.488869 2.134572 16 H 4.885828 4.575417 3.467667 2.135781 2.789064 17 S 2.835012 3.136074 2.945114 3.043145 2.730565 18 O 3.936458 4.401242 4.025157 3.641926 3.049875 19 O 2.897416 2.483037 1.917916 2.498714 2.945743 6 7 8 9 10 6 C 0.000000 7 H 2.156127 0.000000 8 H 3.400409 2.494134 0.000000 9 H 3.828223 4.296898 2.513348 0.000000 10 H 1.090440 2.493352 4.306596 4.908615 0.000000 11 C 2.460876 4.514444 5.277503 4.668852 2.668785 12 H 3.466954 5.488926 5.959049 4.965384 3.747674 13 C 3.771377 5.261862 4.507125 2.688221 4.664069 14 H 4.640738 5.888953 4.681525 2.505460 5.604556 15 H 2.729062 4.697048 5.909448 5.607371 2.483642 16 H 4.232285 5.946848 5.483112 3.767769 4.959222 17 S 2.326361 3.525020 3.939006 3.630425 2.797239 18 O 2.993325 4.616325 5.294569 4.694637 3.113249 19 O 2.871545 3.738879 3.155564 2.297291 3.717704 11 12 13 14 15 11 C 0.000000 12 H 1.079601 0.000000 13 C 2.975969 2.745491 0.000000 14 H 4.056527 3.774815 1.080621 0.000000 15 H 1.080035 1.800988 4.055995 5.136544 0.000000 16 H 2.746671 2.141738 1.081560 1.803815 3.774666 17 S 3.636460 4.381041 4.106298 4.740850 4.032637 18 O 3.440215 4.060173 4.452889 5.198122 3.647539 19 O 4.085322 4.646570 3.440301 3.791246 4.775824 16 17 18 19 16 H 0.000000 17 S 4.683658 0.000000 18 O 4.732440 1.426301 0.000000 19 O 4.266745 1.471458 2.633766 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217531 -1.281936 1.586017 2 6 0 0.393935 -2.055571 0.578107 3 6 0 0.903459 -1.392042 -0.535484 4 6 0 1.419880 -0.004476 -0.389884 5 6 0 0.776243 0.800668 0.681823 6 6 0 -0.270178 0.098213 1.456545 7 1 0 -0.747982 -1.782408 2.396679 8 1 0 0.329730 -3.137848 0.601680 9 1 0 1.195376 -1.941854 -1.432324 10 1 0 -0.820894 0.700424 2.179812 11 6 0 1.117104 2.068471 0.957099 12 1 0 1.880271 2.613131 0.421879 13 6 0 2.405956 0.444860 -1.178114 14 1 0 2.861806 -0.146648 -1.959178 15 1 0 0.647349 2.653385 1.734069 16 1 0 2.826098 1.438314 -1.098732 17 16 0 -1.620218 0.122956 -0.437851 18 8 0 -1.882720 1.511361 -0.632168 19 8 0 -0.794964 -0.815475 -1.214699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955873 1.1015967 0.9363755 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5556712489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Transition State Optimisation Non Aromatic Xylylene Exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000670 0.000386 0.000247 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953545121484E-02 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005936 -0.000021767 -0.000005800 2 6 -0.000023931 0.000001005 0.000011391 3 6 0.000031004 0.000006976 0.000003130 4 6 -0.000005529 0.000004168 -0.000008809 5 6 -0.000005231 -0.000008037 -0.000003278 6 6 0.000001707 -0.000002263 0.000014538 7 1 0.000000642 -0.000000994 0.000000640 8 1 0.000001632 -0.000000198 0.000003404 9 1 0.000004262 -0.000006450 0.000003526 10 1 0.000001313 0.000001529 0.000001131 11 6 -0.000001632 0.000000679 -0.000000714 12 1 0.000000036 0.000000126 -0.000000113 13 6 -0.000000909 0.000000617 -0.000000580 14 1 -0.000000314 0.000000239 -0.000000190 15 1 -0.000000878 0.000000185 -0.000000346 16 1 -0.000000153 0.000000000 -0.000000281 17 16 0.000032193 0.000026935 0.000038207 18 8 -0.000025458 0.000008141 -0.000020486 19 8 -0.000014690 -0.000010891 -0.000035371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038207 RMS 0.000012393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059621 RMS 0.000011554 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06380 -0.00166 0.00902 0.01075 0.01312 Eigenvalues --- 0.01678 0.01806 0.01924 0.01987 0.02133 Eigenvalues --- 0.02450 0.02886 0.04064 0.04413 0.04563 Eigenvalues --- 0.05002 0.06656 0.07840 0.08317 0.08540 Eigenvalues --- 0.08595 0.10204 0.10447 0.10684 0.10805 Eigenvalues --- 0.10914 0.13731 0.14593 0.14877 0.15703 Eigenvalues --- 0.17934 0.19892 0.26028 0.26391 0.26848 Eigenvalues --- 0.26902 0.27276 0.27933 0.28009 0.28067 Eigenvalues --- 0.31358 0.36962 0.37420 0.39285 0.45799 Eigenvalues --- 0.50301 0.57536 0.61075 0.72365 0.75607 Eigenvalues --- 0.77218 Eigenvectors required to have negative eigenvalues: R8 D32 D5 D9 R19 1 0.76671 -0.20185 0.19262 -0.18783 -0.17541 D34 D15 D7 D12 R1 1 -0.16447 0.16393 0.16251 -0.14286 0.13783 RFO step: Lambda0=4.959449747D-09 Lambda=-1.65804424D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15233332 RMS(Int)= 0.00910773 Iteration 2 RMS(Cart)= 0.01661508 RMS(Int)= 0.00117026 Iteration 3 RMS(Cart)= 0.00015053 RMS(Int)= 0.00116747 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00116747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66464 -0.00002 0.00000 -0.00666 -0.00542 2.65922 R2 2.62144 0.00000 0.00000 0.00251 0.00332 2.62476 R3 2.06060 0.00000 0.00000 0.00034 0.00034 2.06094 R4 2.63206 0.00002 0.00000 0.00470 0.00509 2.63715 R5 2.04929 0.00000 0.00000 -0.00012 -0.00012 2.04917 R6 2.81133 -0.00001 0.00000 0.00091 0.00020 2.81153 R7 2.06303 0.00000 0.00000 -0.00008 -0.00008 2.06295 R8 3.62434 0.00002 0.00000 -0.03529 -0.03529 3.58904 R9 2.80997 0.00001 0.00000 0.00185 0.00060 2.81057 R10 2.53220 0.00000 0.00000 -0.00179 -0.00179 2.53041 R11 2.79567 0.00001 0.00000 0.00239 0.00205 2.79772 R12 2.53483 0.00000 0.00000 0.00079 0.00079 2.53562 R13 2.06063 0.00000 0.00000 0.00036 0.00036 2.06099 R14 2.04015 0.00000 0.00000 0.00024 0.00024 2.04039 R15 2.04097 0.00000 0.00000 0.00063 0.00063 2.04160 R16 2.04208 0.00000 0.00000 -0.00026 -0.00026 2.04181 R17 2.04385 0.00000 0.00000 -0.00060 -0.00060 2.04325 R18 2.69532 0.00002 0.00000 -0.00047 -0.00047 2.69485 R19 2.78065 0.00003 0.00000 0.00536 0.00536 2.78601 A1 2.08933 -0.00001 0.00000 0.00044 -0.00053 2.08880 A2 2.08351 0.00000 0.00000 0.00184 0.00237 2.08588 A3 2.10315 0.00000 0.00000 -0.00244 -0.00197 2.10118 A4 2.05868 0.00001 0.00000 0.00017 -0.00119 2.05749 A5 2.10174 -0.00001 0.00000 0.00004 0.00077 2.10251 A6 2.11120 0.00000 0.00000 -0.00004 0.00063 2.11183 A7 2.08641 0.00000 0.00000 -0.02171 -0.02453 2.06187 A8 2.11146 -0.00002 0.00000 -0.00305 -0.00190 2.10956 A9 1.67338 0.00002 0.00000 0.04506 0.04540 1.71877 A10 2.04576 0.00001 0.00000 0.01505 0.01613 2.06189 A11 1.63251 -0.00002 0.00000 0.00930 0.00978 1.64228 A12 1.66822 0.00000 0.00000 -0.02266 -0.02283 1.64539 A13 2.01010 -0.00001 0.00000 -0.00647 -0.01213 1.99796 A14 2.10672 0.00001 0.00000 0.00185 0.00435 2.11107 A15 2.16630 0.00001 0.00000 0.00418 0.00668 2.17297 A16 2.01141 0.00001 0.00000 0.00285 -0.00240 2.00901 A17 2.15278 0.00000 0.00000 -0.00421 -0.00171 2.15107 A18 2.11888 -0.00001 0.00000 0.00170 0.00420 2.12308 A19 2.08798 0.00000 0.00000 0.01428 0.01156 2.09954 A20 2.10217 0.00000 0.00000 -0.00355 -0.00239 2.09978 A21 2.02900 0.00000 0.00000 -0.00339 -0.00209 2.02692 A22 2.15883 0.00000 0.00000 0.00001 0.00001 2.15884 A23 2.15193 0.00000 0.00000 0.00035 0.00035 2.15228 A24 1.97239 0.00000 0.00000 -0.00040 -0.00040 1.97199 A25 2.15562 0.00000 0.00000 -0.00015 -0.00015 2.15546 A26 2.15400 0.00000 0.00000 0.00060 0.00060 2.15460 A27 1.97357 0.00000 0.00000 -0.00045 -0.00045 1.97312 A28 2.28115 -0.00001 0.00000 0.00658 0.00658 2.28774 A29 2.09603 0.00000 0.00000 0.00222 0.00222 2.09824 D1 -0.02242 0.00001 0.00000 0.03530 0.03530 0.01288 D2 -3.00272 0.00000 0.00000 0.03409 0.03381 -2.96891 D3 2.99116 0.00001 0.00000 0.03373 0.03406 3.02522 D4 0.01086 0.00000 0.00000 0.03252 0.03257 0.04343 D5 -0.49152 0.00000 0.00000 0.01756 0.01824 -0.47328 D6 3.04081 0.00000 0.00000 -0.00314 -0.00270 3.03811 D7 2.77955 0.00001 0.00000 0.01883 0.01917 2.79872 D8 0.02869 0.00000 0.00000 -0.00187 -0.00177 0.02692 D9 0.53200 -0.00001 0.00000 0.03527 0.03433 0.56632 D10 -2.91633 0.00000 0.00000 0.00116 0.00092 -2.91541 D11 -1.16877 0.00001 0.00000 0.00196 0.00198 -1.16680 D12 -2.77180 0.00000 0.00000 0.03650 0.03583 -2.73597 D13 0.06305 0.00000 0.00000 0.00238 0.00242 0.06548 D14 1.81061 0.00001 0.00000 0.00318 0.00348 1.81409 D15 -0.51220 0.00001 0.00000 -0.16110 -0.16057 -0.67277 D16 2.61713 0.00000 0.00000 -0.19852 -0.19810 2.41903 D17 2.92477 0.00001 0.00000 -0.12542 -0.12522 2.79956 D18 -0.22908 0.00000 0.00000 -0.16283 -0.16275 -0.39183 D19 1.21214 0.00002 0.00000 -0.10670 -0.10672 1.10543 D20 -1.94170 0.00001 0.00000 -0.14412 -0.14425 -2.08596 D21 1.12023 0.00003 0.00000 -0.12368 -0.12455 0.99569 D22 -0.97760 0.00003 0.00000 -0.10903 -0.10809 -1.08569 D23 -3.03362 0.00002 0.00000 -0.12284 -0.12292 3.12665 D24 0.01314 0.00001 0.00000 0.20662 0.20630 0.21944 D25 3.13858 0.00000 0.00000 0.23099 0.23073 -2.91387 D26 -3.11573 0.00001 0.00000 0.24551 0.24539 -2.87034 D27 0.00972 0.00000 0.00000 0.26987 0.26981 0.27953 D28 0.02159 0.00000 0.00000 0.03550 0.03581 0.05740 D29 -3.12209 0.00000 0.00000 0.03795 0.03825 -3.08384 D30 -3.13340 0.00000 0.00000 -0.00548 -0.00579 -3.13918 D31 0.00610 0.00000 0.00000 -0.00304 -0.00334 0.00276 D32 0.47614 -0.00001 0.00000 -0.14509 -0.14521 0.33094 D33 -3.04028 0.00000 0.00000 -0.12548 -0.12533 3.11757 D34 -2.64964 0.00000 0.00000 -0.16888 -0.16914 -2.81878 D35 0.11712 0.00000 0.00000 -0.14927 -0.14927 -0.03215 D36 0.00756 0.00000 0.00000 -0.00154 -0.00158 0.00598 D37 3.13880 0.00000 0.00000 -0.00522 -0.00526 3.13353 D38 3.13204 0.00000 0.00000 0.02429 0.02433 -3.12681 D39 -0.01991 0.00000 0.00000 0.02061 0.02065 0.00074 D40 1.84385 0.00006 0.00000 0.21673 0.21673 2.06058 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.457532 0.001800 NO RMS Displacement 0.162962 0.001200 NO Predicted change in Energy=-4.711950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058150 -1.336478 1.564908 2 6 0 0.506471 -2.037875 0.483495 3 6 0 0.924098 -1.301084 -0.625650 4 6 0 1.445415 0.073802 -0.398802 5 6 0 0.720828 0.842590 0.648082 6 6 0 -0.195836 0.043759 1.492739 7 1 0 -0.492719 -1.891499 2.397086 8 1 0 0.475621 -3.121429 0.454756 9 1 0 1.171001 -1.796558 -1.566543 10 1 0 -0.718390 0.586726 2.281155 11 6 0 0.866616 2.164917 0.823032 12 1 0 1.514981 2.781212 0.218368 13 6 0 2.519490 0.521221 -1.061524 14 1 0 3.032433 -0.050738 -1.821256 15 1 0 0.335436 2.725689 1.578397 16 1 0 2.963088 1.492435 -0.891089 17 16 0 -1.653700 0.062617 -0.318051 18 8 0 -2.168958 1.388833 -0.414442 19 8 0 -0.777398 -0.704296 -1.222198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407199 0.000000 3 C 2.400960 1.395519 0.000000 4 C 2.847060 2.473709 1.487797 0.000000 5 C 2.489119 2.893115 2.501809 1.487289 0.000000 6 C 1.388963 2.417645 2.747804 2.504503 1.480490 7 H 1.090604 2.163709 3.390117 3.928836 3.465105 8 H 2.168732 1.084374 2.163808 3.446529 3.976298 9 H 3.395361 2.168522 1.091667 2.221974 3.474525 10 H 2.155839 3.408870 3.835506 3.482429 2.191744 11 C 3.696666 4.231837 3.757013 2.490110 1.341794 12 H 4.609044 4.930617 4.210303 2.777735 2.138595 13 C 4.122308 3.603928 2.460905 1.339038 2.502242 14 H 4.761401 3.954880 2.727254 2.134833 3.498454 15 H 4.081213 4.890767 4.628093 3.489108 2.135434 16 H 4.812749 4.515256 3.468672 2.134994 2.796262 17 S 2.837037 3.117832 2.932463 3.100186 2.679581 18 O 3.975004 4.439204 4.104541 3.846198 3.127012 19 O 2.947021 2.517169 1.899241 2.494857 2.852277 6 7 8 9 10 6 C 0.000000 7 H 2.156665 0.000000 8 H 3.398040 2.494605 0.000000 9 H 3.822855 4.299690 2.514853 0.000000 10 H 1.090631 2.491177 4.302535 4.904552 0.000000 11 C 2.465081 4.558503 5.313563 4.636379 2.670029 12 H 3.470528 5.532802 5.998110 4.925466 3.749507 13 C 3.758354 5.182336 4.443580 2.728657 4.654209 14 H 4.627442 5.797371 4.598550 2.564702 5.595070 15 H 2.735387 4.761777 5.955755 5.571314 2.485877 16 H 4.214274 5.848565 5.411704 3.805955 4.943352 17 S 2.324797 3.540962 3.907605 3.604747 2.811648 18 O 3.056104 4.634117 5.300166 4.757035 3.164454 19 O 2.875532 3.819648 3.197618 2.260059 3.734127 11 12 13 14 15 11 C 0.000000 12 H 1.079729 0.000000 13 C 2.997545 2.784730 0.000000 14 H 4.073346 3.805610 1.080482 0.000000 15 H 1.080368 1.801135 4.074182 5.151697 0.000000 16 H 2.790276 2.233575 1.081242 1.803164 3.811015 17 S 3.474727 4.209399 4.263635 4.922633 3.826896 18 O 3.368733 3.988806 4.811757 5.577271 3.468513 19 O 3.888204 4.413502 3.520962 3.911626 4.565800 16 17 18 19 16 H 0.000000 17 S 4.866979 0.000000 18 O 5.155175 1.426055 0.000000 19 O 4.350459 1.474294 2.640094 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021709 -1.329410 1.558514 2 6 0 0.721814 -1.972971 0.521262 3 6 0 1.116308 -1.204475 -0.574759 4 6 0 1.466385 0.222606 -0.341463 5 6 0 0.601979 0.914729 0.651408 6 6 0 -0.265649 0.025693 1.456818 7 1 0 -0.394293 -1.921893 2.374188 8 1 0 0.814404 -3.053306 0.508173 9 1 0 1.470149 -1.677959 -1.492553 10 1 0 -0.889645 0.513768 2.206410 11 6 0 0.588343 2.246688 0.812999 12 1 0 1.196681 2.926386 0.235288 13 6 0 2.519294 0.782024 -0.950937 14 1 0 3.135382 0.264335 -1.671959 15 1 0 -0.044336 2.751160 1.528833 16 1 0 2.840755 1.798714 -0.771804 17 16 0 -1.611473 -0.137656 -0.431767 18 8 0 -2.265976 1.120908 -0.577627 19 8 0 -0.604852 -0.809408 -1.273792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3544388 1.0754916 0.9056391 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1581230135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Transition State Optimisation Non Aromatic Xylylene Exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996042 -0.004234 0.012139 -0.087952 Ang= -10.20 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) = 0.105538184002E-01 A.U. after 18 cycles NFock= 17 Conv=0.25D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000578501 0.001902737 0.000744558 2 6 -0.001048630 -0.000684151 -0.001689731 3 6 -0.000085094 -0.000587863 -0.000703214 4 6 0.000546969 0.000650972 0.000367697 5 6 0.000288958 0.000413785 0.001230053 6 6 0.000208613 0.000600687 -0.000890319 7 1 0.000020554 0.000100680 -0.000046608 8 1 0.000240009 0.000080340 -0.000050917 9 1 0.000862201 0.000723204 -0.000089656 10 1 -0.000057937 -0.000208528 -0.000253263 11 6 0.000625680 -0.000472340 0.000058396 12 1 0.000042949 -0.000128425 0.000059601 13 6 -0.000834911 0.000487342 -0.000260398 14 1 0.000028052 -0.000065952 0.000047056 15 1 0.000094586 -0.000006197 0.000029111 16 1 -0.000141211 0.000032017 -0.000000834 17 16 -0.002484589 0.000667292 -0.002893680 18 8 0.002230934 -0.001218760 0.001521321 19 8 0.000041369 -0.002286842 0.002820828 ------------------------------------------------------------------- Cartesian Forces: Max 0.002893680 RMS 0.000970666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004276232 RMS 0.000904471 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06376 0.00211 0.00998 0.01095 0.01326 Eigenvalues --- 0.01678 0.01806 0.01924 0.01989 0.02130 Eigenvalues --- 0.02450 0.02885 0.04068 0.04413 0.04564 Eigenvalues --- 0.05028 0.06658 0.07827 0.08345 0.08541 Eigenvalues --- 0.08595 0.10206 0.10456 0.10684 0.10806 Eigenvalues --- 0.10921 0.13699 0.14579 0.14853 0.15660 Eigenvalues --- 0.17912 0.20033 0.26018 0.26396 0.26848 Eigenvalues --- 0.26902 0.27261 0.27933 0.28011 0.28069 Eigenvalues --- 0.31377 0.36961 0.37408 0.39226 0.45793 Eigenvalues --- 0.50301 0.57494 0.61103 0.72358 0.75597 Eigenvalues --- 0.77227 Eigenvectors required to have negative eigenvalues: R8 D32 D5 D9 R19 1 0.76733 -0.19738 0.19408 -0.18648 -0.17559 D15 D7 D34 D12 D16 1 0.16827 0.16376 -0.15941 -0.14154 0.14021 RFO step: Lambda0=1.051105996D-05 Lambda=-1.56285793D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09612208 RMS(Int)= 0.00247278 Iteration 2 RMS(Cart)= 0.00365113 RMS(Int)= 0.00042400 Iteration 3 RMS(Cart)= 0.00000628 RMS(Int)= 0.00042399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65922 0.00192 0.00000 0.00487 0.00532 2.66454 R2 2.62476 -0.00017 0.00000 -0.00377 -0.00342 2.62134 R3 2.06094 -0.00009 0.00000 -0.00022 -0.00022 2.06072 R4 2.63715 -0.00083 0.00000 -0.00420 -0.00411 2.63304 R5 2.04917 -0.00009 0.00000 -0.00032 -0.00032 2.04885 R6 2.81153 0.00144 0.00000 0.00132 0.00100 2.81253 R7 2.06295 -0.00006 0.00000 -0.00018 -0.00018 2.06277 R8 3.58904 -0.00116 0.00000 0.02514 0.02514 3.61419 R9 2.81057 -0.00042 0.00000 -0.00005 -0.00050 2.81007 R10 2.53041 -0.00050 0.00000 0.00098 0.00098 2.53140 R11 2.79772 -0.00106 0.00000 -0.00265 -0.00271 2.79501 R12 2.53562 -0.00050 0.00000 -0.00059 -0.00059 2.53503 R13 2.06099 -0.00026 0.00000 -0.00046 -0.00046 2.06054 R14 2.04039 -0.00008 0.00000 -0.00020 -0.00020 2.04019 R15 2.04160 -0.00003 0.00000 -0.00041 -0.00041 2.04119 R16 2.04181 0.00002 0.00000 0.00015 0.00015 2.04197 R17 2.04325 -0.00003 0.00000 0.00042 0.00042 2.04367 R18 2.69485 -0.00204 0.00000 -0.00097 -0.00097 2.69388 R19 2.78601 -0.00098 0.00000 -0.00479 -0.00479 2.78122 A1 2.08880 0.00089 0.00000 0.00307 0.00274 2.09154 A2 2.08588 -0.00039 0.00000 -0.00322 -0.00304 2.08284 A3 2.10118 -0.00043 0.00000 0.00052 0.00068 2.10185 A4 2.05749 -0.00091 0.00000 0.00097 0.00039 2.05787 A5 2.10251 0.00073 0.00000 -0.00057 -0.00027 2.10224 A6 2.11183 0.00021 0.00000 -0.00003 0.00026 2.11208 A7 2.06187 -0.00031 0.00000 0.01740 0.01629 2.07817 A8 2.10956 0.00130 0.00000 0.00420 0.00470 2.11426 A9 1.71877 -0.00282 0.00000 -0.04338 -0.04323 1.67555 A10 2.06189 -0.00092 0.00000 -0.01459 -0.01422 2.04767 A11 1.64228 0.00231 0.00000 0.00401 0.00434 1.64662 A12 1.64539 0.00035 0.00000 0.01829 0.01829 1.66368 A13 1.99796 0.00103 0.00000 0.01305 0.01098 2.00894 A14 2.11107 -0.00005 0.00000 -0.00495 -0.00400 2.10708 A15 2.17297 -0.00098 0.00000 -0.00721 -0.00626 2.16671 A16 2.00901 -0.00027 0.00000 0.00419 0.00238 2.01140 A17 2.15107 -0.00045 0.00000 -0.00142 -0.00054 2.15052 A18 2.12308 0.00072 0.00000 -0.00269 -0.00181 2.12126 A19 2.09954 -0.00008 0.00000 -0.00353 -0.00436 2.09518 A20 2.09978 -0.00015 0.00000 0.00019 0.00059 2.10037 A21 2.02692 0.00017 0.00000 0.00090 0.00131 2.02822 A22 2.15884 -0.00013 0.00000 -0.00024 -0.00024 2.15859 A23 2.15228 0.00010 0.00000 -0.00013 -0.00013 2.15216 A24 1.97199 0.00004 0.00000 0.00040 0.00040 1.97239 A25 2.15546 0.00002 0.00000 0.00035 0.00035 2.15581 A26 2.15460 -0.00011 0.00000 -0.00076 -0.00076 2.15384 A27 1.97312 0.00010 0.00000 0.00041 0.00041 1.97353 A28 2.28774 0.00113 0.00000 -0.00031 -0.00031 2.28742 A29 2.09824 -0.00067 0.00000 0.00142 0.00142 2.09966 D1 0.01288 -0.00072 0.00000 -0.02073 -0.02069 -0.00782 D2 -2.96891 -0.00093 0.00000 -0.02332 -0.02335 -2.99226 D3 3.02522 -0.00017 0.00000 -0.01740 -0.01730 3.00791 D4 0.04343 -0.00039 0.00000 -0.01998 -0.01996 0.02347 D5 -0.47328 0.00017 0.00000 -0.00389 -0.00370 -0.47698 D6 3.03811 0.00033 0.00000 0.00354 0.00362 3.04173 D7 2.79872 -0.00038 0.00000 -0.00697 -0.00685 2.79187 D8 0.02692 -0.00022 0.00000 0.00046 0.00047 0.02739 D9 0.56632 -0.00029 0.00000 -0.02741 -0.02776 0.53856 D10 -2.91541 -0.00027 0.00000 -0.00704 -0.00707 -2.92248 D11 -1.16680 -0.00130 0.00000 -0.01164 -0.01155 -1.17834 D12 -2.73597 -0.00002 0.00000 -0.02486 -0.02513 -2.76111 D13 0.06548 0.00001 0.00000 -0.00449 -0.00444 0.06104 D14 1.81409 -0.00103 0.00000 -0.00909 -0.00892 1.80517 D15 -0.67277 0.00072 0.00000 0.10078 0.10093 -0.57185 D16 2.41903 0.00073 0.00000 0.11963 0.11977 2.53880 D17 2.79956 0.00026 0.00000 0.07748 0.07756 2.87711 D18 -0.39183 0.00027 0.00000 0.09633 0.09641 -0.29542 D19 1.10543 -0.00128 0.00000 0.05642 0.05645 1.16187 D20 -2.08596 -0.00127 0.00000 0.07527 0.07530 -2.01066 D21 0.99569 -0.00100 0.00000 0.09704 0.09667 1.09235 D22 -1.08569 -0.00070 0.00000 0.08554 0.08601 -0.99968 D23 3.12665 -0.00011 0.00000 0.09755 0.09745 -3.05908 D24 0.21944 -0.00113 0.00000 -0.12070 -0.12074 0.09870 D25 -2.91387 -0.00085 0.00000 -0.13193 -0.13201 -3.04589 D26 -2.87034 -0.00118 0.00000 -0.14042 -0.14042 -3.01076 D27 0.27953 -0.00089 0.00000 -0.15165 -0.15169 0.12784 D28 0.05740 -0.00010 0.00000 -0.01957 -0.01942 0.03798 D29 -3.08384 -0.00012 0.00000 -0.02157 -0.02142 -3.10526 D30 -3.13918 -0.00003 0.00000 0.00186 0.00171 -3.13747 D31 0.00276 -0.00005 0.00000 -0.00014 -0.00029 0.00248 D32 0.33094 0.00058 0.00000 0.07806 0.07792 0.40885 D33 3.11757 0.00037 0.00000 0.07083 0.07080 -3.09482 D34 -2.81878 0.00030 0.00000 0.08910 0.08898 -2.72980 D35 -0.03215 0.00008 0.00000 0.08187 0.08187 0.04971 D36 0.00598 -0.00023 0.00000 -0.00055 -0.00055 0.00543 D37 3.13353 -0.00008 0.00000 0.00238 0.00238 3.13591 D38 -3.12681 0.00008 0.00000 -0.01253 -0.01253 -3.13934 D39 0.00074 0.00023 0.00000 -0.00960 -0.00960 -0.00886 D40 2.06058 -0.00428 0.00000 -0.18061 -0.18061 1.87997 Item Value Threshold Converged? Maximum Force 0.004276 0.000450 NO RMS Force 0.000904 0.000300 NO Maximum Displacement 0.263401 0.001800 NO RMS Displacement 0.096231 0.001200 NO Predicted change in Energy=-9.448654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101196 -1.322599 1.567132 2 6 0 0.513506 -2.038866 0.519634 3 6 0 0.960605 -1.320261 -0.587215 4 6 0 1.425489 0.081140 -0.399922 5 6 0 0.725691 0.840284 0.670227 6 6 0 -0.234607 0.055097 1.475776 7 1 0 -0.571478 -1.869990 2.384664 8 1 0 0.500771 -3.122982 0.513864 9 1 0 1.255844 -1.827290 -1.507693 10 1 0 -0.789928 0.606287 2.235221 11 6 0 0.938891 2.143510 0.906277 12 1 0 1.629339 2.749530 0.339175 13 6 0 2.429984 0.573312 -1.136926 14 1 0 2.929110 0.013666 -1.914927 15 1 0 0.427721 2.697609 1.679843 16 1 0 2.823703 1.573137 -1.014844 17 16 0 -1.646393 0.030697 -0.380251 18 8 0 -2.031763 1.396463 -0.515659 19 8 0 -0.774962 -0.814899 -1.211909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410016 0.000000 3 C 2.401798 1.393343 0.000000 4 C 2.858418 2.484296 1.488328 0.000000 5 C 2.483193 2.890884 2.510836 1.487023 0.000000 6 C 1.387152 2.420446 2.752466 2.504963 1.479054 7 H 1.090486 2.164265 3.388442 3.943185 3.459411 8 H 2.170971 1.084206 2.161857 3.457818 3.972722 9 H 3.398650 2.169306 1.091571 2.213152 3.484301 10 H 2.154367 3.411599 3.839543 3.482503 2.191132 11 C 3.678644 4.221696 3.772094 2.489237 1.341481 12 H 4.591826 4.919998 4.227126 2.776350 2.138081 13 C 4.160923 3.638757 2.459039 1.339559 2.498338 14 H 4.805527 3.996889 2.723452 2.135572 3.495908 15 H 4.056418 4.877257 4.644005 3.488104 2.134892 16 H 4.858695 4.553921 3.467816 2.135225 2.788941 17 S 2.830432 3.123787 2.943528 3.072359 2.717668 18 O 3.931718 4.399058 4.042273 3.700819 3.052739 19 O 2.904271 2.481227 1.912545 2.510816 2.921306 6 7 8 9 10 6 C 0.000000 7 H 2.155347 0.000000 8 H 3.400917 2.493912 0.000000 9 H 3.829610 4.300159 2.517071 0.000000 10 H 1.090389 2.490382 4.305394 4.910895 0.000000 11 C 2.462295 4.535970 5.299233 4.657786 2.667951 12 H 3.467870 5.510679 5.982522 4.949515 3.747176 13 C 3.767599 5.232599 4.484368 2.697955 4.662649 14 H 4.637638 5.855660 4.651281 2.520868 5.604120 15 H 2.731884 4.728439 5.936676 5.596506 2.482889 16 H 4.226215 5.910924 5.457700 3.776769 4.955406 17 S 2.332074 3.523181 3.918603 3.625773 2.811677 18 O 2.999141 4.605869 5.281954 4.710104 3.119916 19 O 2.876200 3.753660 3.151672 2.288362 3.728632 11 12 13 14 15 11 C 0.000000 12 H 1.079622 0.000000 13 C 2.977173 2.748787 0.000000 14 H 4.056649 3.775623 1.080562 0.000000 15 H 1.080150 1.801103 4.056585 5.136425 0.000000 16 H 2.751099 2.154941 1.081466 1.803666 3.777102 17 S 3.578104 4.317412 4.181368 4.826049 3.957064 18 O 3.377095 3.995648 4.579382 5.336697 3.544329 19 O 4.021963 4.570741 3.493484 3.860169 4.705994 16 17 18 19 16 H 0.000000 17 S 4.771120 0.000000 18 O 4.884255 1.425539 0.000000 19 O 4.323417 1.471761 2.637126 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146518 -1.288248 1.581761 2 6 0 0.504512 -2.026627 0.572256 3 6 0 0.988958 -1.332067 -0.534227 4 6 0 1.446002 0.073865 -0.362224 5 6 0 0.709111 0.855482 0.666029 6 6 0 -0.277783 0.086873 1.455256 7 1 0 -0.644288 -1.818092 2.394566 8 1 0 0.492838 -3.110623 0.590152 9 1 0 1.316171 -1.858939 -1.432484 10 1 0 -0.859402 0.653917 2.182669 11 6 0 0.913016 2.163954 0.880256 12 1 0 1.622137 2.758312 0.323956 13 6 0 2.474933 0.551121 -1.074928 14 1 0 3.001037 -0.024876 -1.822629 15 1 0 0.375032 2.734288 1.623234 16 1 0 2.863419 1.554019 -0.961606 17 16 0 -1.624690 0.019099 -0.447325 18 8 0 -2.006235 1.380924 -0.626265 19 8 0 -0.724426 -0.843388 -1.229450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3159342 1.0964598 0.9233183 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4743975251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Transition State Optimisation Non Aromatic Xylylene Exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998384 0.007614 -0.003786 0.056180 Ang= 6.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.963981659527E-02 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230065 0.000151714 0.000296607 2 6 0.000262263 0.000113679 -0.000048500 3 6 -0.000029003 0.000101534 0.000199058 4 6 -0.000123532 -0.000227024 0.000290992 5 6 -0.000161437 -0.000212767 -0.000085476 6 6 0.000104763 -0.000311651 -0.000298546 7 1 -0.000081371 -0.000010939 -0.000021641 8 1 -0.000016476 -0.000022665 -0.000024346 9 1 0.000036327 0.000022013 0.000034843 10 1 -0.000170053 0.000043813 -0.000144851 11 6 0.000284147 0.000014516 0.000347046 12 1 -0.000000404 0.000024309 0.000003977 13 6 -0.000196303 0.000112361 -0.000408877 14 1 0.000011396 0.000003687 0.000004769 15 1 -0.000017690 0.000004095 -0.000005705 16 1 0.000020074 -0.000004116 -0.000015157 17 16 -0.000027155 -0.000114431 -0.000452306 18 8 0.000038023 0.000190110 -0.000043448 19 8 -0.000163635 0.000121762 0.000371560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452306 RMS 0.000170066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908002 RMS 0.000173076 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05217 0.00194 0.01033 0.01130 0.01325 Eigenvalues --- 0.01675 0.01807 0.01924 0.01992 0.02133 Eigenvalues --- 0.02461 0.02887 0.04059 0.04412 0.04562 Eigenvalues --- 0.05025 0.06666 0.07839 0.08355 0.08541 Eigenvalues --- 0.08595 0.10206 0.10454 0.10684 0.10806 Eigenvalues --- 0.10919 0.13729 0.14615 0.14873 0.15715 Eigenvalues --- 0.17952 0.20192 0.26028 0.26398 0.26848 Eigenvalues --- 0.26902 0.27275 0.27933 0.28013 0.28070 Eigenvalues --- 0.31384 0.36994 0.37443 0.39307 0.45816 Eigenvalues --- 0.50303 0.57547 0.61195 0.72378 0.75606 Eigenvalues --- 0.77233 Eigenvectors required to have negative eigenvalues: R8 D32 D5 D9 R19 1 0.77580 -0.19971 0.19478 -0.18670 -0.17152 D15 D7 D34 D12 R1 1 0.16643 0.16166 -0.16102 -0.13970 0.13624 RFO step: Lambda0=5.221172499D-07 Lambda=-2.36016689D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07296376 RMS(Int)= 0.00108178 Iteration 2 RMS(Cart)= 0.00189306 RMS(Int)= 0.00023112 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00023112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66454 -0.00012 0.00000 0.00030 0.00052 2.66507 R2 2.62134 -0.00027 0.00000 -0.00064 -0.00055 2.62078 R3 2.06072 0.00002 0.00000 -0.00013 -0.00013 2.06059 R4 2.63304 -0.00013 0.00000 -0.00183 -0.00171 2.63133 R5 2.04885 0.00002 0.00000 0.00063 0.00063 2.04949 R6 2.81253 -0.00028 0.00000 -0.00181 -0.00188 2.81065 R7 2.06277 -0.00003 0.00000 0.00024 0.00024 2.06301 R8 3.61419 0.00023 0.00000 0.01383 0.01383 3.62802 R9 2.81007 -0.00005 0.00000 -0.00004 -0.00026 2.80980 R10 2.53140 0.00015 0.00000 0.00105 0.00105 2.53245 R11 2.79501 -0.00012 0.00000 0.00055 0.00042 2.79543 R12 2.53503 0.00014 0.00000 0.00003 0.00003 2.53506 R13 2.06054 0.00001 0.00000 0.00021 0.00021 2.06074 R14 2.04019 0.00001 0.00000 -0.00006 -0.00006 2.04013 R15 2.04119 0.00001 0.00000 -0.00022 -0.00022 2.04097 R16 2.04197 0.00000 0.00000 0.00009 0.00009 2.04206 R17 2.04367 0.00000 0.00000 0.00009 0.00009 2.04376 R18 2.69388 0.00018 0.00000 0.00177 0.00177 2.69565 R19 2.78122 -0.00024 0.00000 -0.00212 -0.00212 2.77911 A1 2.09154 -0.00015 0.00000 -0.00342 -0.00368 2.08786 A2 2.08284 0.00007 0.00000 0.00096 0.00110 2.08394 A3 2.10185 0.00007 0.00000 0.00192 0.00204 2.10389 A4 2.05787 0.00006 0.00000 0.00076 0.00056 2.05844 A5 2.10224 -0.00003 0.00000 -0.00061 -0.00051 2.10173 A6 2.11208 -0.00005 0.00000 -0.00110 -0.00100 2.11108 A7 2.07817 0.00005 0.00000 0.00836 0.00793 2.08610 A8 2.11426 -0.00012 0.00000 -0.00356 -0.00340 2.11086 A9 1.67555 0.00047 0.00000 0.00475 0.00484 1.68039 A10 2.04767 0.00005 0.00000 -0.00076 -0.00059 2.04708 A11 1.64662 -0.00025 0.00000 -0.01892 -0.01892 1.62770 A12 1.66368 -0.00017 0.00000 0.00076 0.00072 1.66440 A13 2.00894 -0.00011 0.00000 0.00120 0.00013 2.00908 A14 2.10708 -0.00008 0.00000 -0.00104 -0.00059 2.10649 A15 2.16671 0.00019 0.00000 0.00038 0.00083 2.16755 A16 2.01140 0.00000 0.00000 0.00077 -0.00034 2.01106 A17 2.15052 0.00013 0.00000 0.00277 0.00328 2.15380 A18 2.12126 -0.00013 0.00000 -0.00359 -0.00309 2.11818 A19 2.09518 0.00007 0.00000 -0.00765 -0.00831 2.08687 A20 2.10037 -0.00004 0.00000 0.00198 0.00222 2.10259 A21 2.02822 -0.00005 0.00000 0.00075 0.00106 2.02928 A22 2.15859 0.00003 0.00000 0.00048 0.00048 2.15907 A23 2.15216 -0.00002 0.00000 -0.00040 -0.00040 2.15176 A24 1.97239 -0.00001 0.00000 -0.00008 -0.00008 1.97231 A25 2.15581 -0.00001 0.00000 -0.00033 -0.00033 2.15548 A26 2.15384 0.00003 0.00000 0.00048 0.00048 2.15432 A27 1.97353 -0.00002 0.00000 -0.00015 -0.00015 1.97338 A28 2.28742 -0.00019 0.00000 -0.00780 -0.00780 2.27962 A29 2.09966 0.00091 0.00000 -0.00104 -0.00104 2.09863 D1 -0.00782 0.00001 0.00000 -0.01705 -0.01703 -0.02485 D2 -2.99226 0.00008 0.00000 -0.01027 -0.01034 -3.00260 D3 3.00791 -0.00011 0.00000 -0.02181 -0.02169 2.98622 D4 0.02347 -0.00003 0.00000 -0.01503 -0.01500 0.00847 D5 -0.47698 -0.00013 0.00000 -0.01953 -0.01931 -0.49629 D6 3.04173 -0.00009 0.00000 -0.00469 -0.00455 3.03718 D7 2.79187 -0.00001 0.00000 -0.01464 -0.01452 2.77735 D8 0.02739 0.00003 0.00000 0.00019 0.00024 0.02763 D9 0.53856 0.00009 0.00000 -0.00116 -0.00131 0.53725 D10 -2.92248 0.00003 0.00000 0.01331 0.01320 -2.90928 D11 -1.17834 0.00011 0.00000 0.01646 0.01638 -1.16196 D12 -2.76111 0.00002 0.00000 -0.00793 -0.00799 -2.76910 D13 0.06104 -0.00004 0.00000 0.00654 0.00652 0.06756 D14 1.80517 0.00003 0.00000 0.00968 0.00970 1.81487 D15 -0.57185 0.00000 0.00000 0.05928 0.05933 -0.51252 D16 2.53880 0.00003 0.00000 0.07808 0.07814 2.61695 D17 2.87711 0.00009 0.00000 0.04595 0.04593 2.92304 D18 -0.29542 0.00012 0.00000 0.06476 0.06474 -0.23068 D19 1.16187 0.00040 0.00000 0.05529 0.05523 1.21710 D20 -2.01066 0.00043 0.00000 0.07410 0.07404 -1.93662 D21 1.09235 0.00031 0.00000 0.02409 0.02388 1.11624 D22 -0.99968 0.00023 0.00000 0.01801 0.01824 -0.98145 D23 -3.05908 0.00024 0.00000 0.02143 0.02141 -3.03767 D24 0.09870 -0.00009 0.00000 -0.09205 -0.09203 0.00667 D25 -3.04589 -0.00015 0.00000 -0.10755 -0.10756 3.12974 D26 -3.01076 -0.00012 0.00000 -0.11155 -0.11156 -3.12232 D27 0.12784 -0.00017 0.00000 -0.12706 -0.12709 0.00076 D28 0.03798 -0.00002 0.00000 -0.01604 -0.01604 0.02194 D29 -3.10526 -0.00001 0.00000 -0.01619 -0.01618 -3.12144 D30 -3.13747 0.00001 0.00000 0.00455 0.00454 -3.13293 D31 0.00248 0.00002 0.00000 0.00440 0.00439 0.00687 D32 0.40885 0.00020 0.00000 0.07675 0.07674 0.48560 D33 -3.09482 0.00016 0.00000 0.06286 0.06294 -3.03188 D34 -2.72980 0.00025 0.00000 0.09196 0.09191 -2.63789 D35 0.04971 0.00021 0.00000 0.07807 0.07810 0.12782 D36 0.00543 0.00003 0.00000 0.00367 0.00367 0.00910 D37 3.13591 0.00002 0.00000 0.00387 0.00387 3.13977 D38 -3.13934 -0.00003 0.00000 -0.01277 -0.01277 3.13108 D39 -0.00886 -0.00004 0.00000 -0.01258 -0.01258 -0.02144 D40 1.87997 -0.00012 0.00000 -0.03012 -0.03012 1.84985 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.203812 0.001800 NO RMS Displacement 0.073044 0.001200 NO Predicted change in Energy=-1.300724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122529 -1.312356 1.575464 2 6 0 0.531895 -2.035518 0.556791 3 6 0 0.984977 -1.330985 -0.555521 4 6 0 1.412435 0.085291 -0.401886 5 6 0 0.729200 0.836340 0.684364 6 6 0 -0.267085 0.061783 1.456208 7 1 0 -0.614605 -1.853201 2.384391 8 1 0 0.540118 -3.119927 0.571643 9 1 0 1.299853 -1.853438 -1.460891 10 1 0 -0.853935 0.621412 2.185325 11 6 0 0.995868 2.118136 0.976770 12 1 0 1.721255 2.715474 0.445251 13 6 0 2.358938 0.604145 -1.196137 14 1 0 2.842891 0.050107 -1.987685 15 1 0 0.497237 2.662374 1.765217 16 1 0 2.715850 1.621558 -1.111573 17 16 0 -1.629514 0.026109 -0.431065 18 8 0 -1.981970 1.396237 -0.613722 19 8 0 -0.750555 -0.849698 -1.220478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410294 0.000000 3 C 2.401669 1.392440 0.000000 4 C 2.866957 2.488422 1.487334 0.000000 5 C 2.477174 2.881453 2.509987 1.486884 0.000000 6 C 1.386859 2.417849 2.748548 2.504766 1.479278 7 H 1.090420 2.165138 3.387397 3.953477 3.453915 8 H 2.171191 1.084542 2.160720 3.461520 3.962386 9 H 3.396379 2.166554 1.091695 2.211976 3.487502 10 H 2.155537 3.410560 3.834799 3.481022 2.192120 11 C 3.657529 4.200535 3.774185 2.491320 1.341497 12 H 4.571688 4.898872 4.232905 2.780445 2.138340 13 C 4.184785 3.657686 2.458228 1.340117 2.499249 14 H 4.831775 4.020559 2.722196 2.135931 3.496527 15 H 4.027231 4.850946 4.644419 3.489309 2.134584 16 H 4.887168 4.574637 3.467366 2.136039 2.790831 17 S 2.844055 3.146085 2.948347 3.042664 2.732066 18 O 3.947978 4.412092 4.030372 3.644919 3.057606 19 O 2.902716 2.491893 1.919863 2.494559 2.942927 6 7 8 9 10 6 C 0.000000 7 H 2.156260 0.000000 8 H 3.399605 2.494802 0.000000 9 H 3.825289 4.295503 2.512446 0.000000 10 H 1.090499 2.494116 4.306387 4.904954 0.000000 11 C 2.460386 4.510714 5.273437 4.669904 2.668812 12 H 3.466642 5.485371 5.955079 4.968493 3.747607 13 C 3.771616 5.263144 4.505759 2.689140 4.664454 14 H 4.640311 5.889983 4.679961 2.506384 5.604187 15 H 2.728139 4.691480 5.904359 5.607542 2.483482 16 H 4.233710 5.948751 5.481670 3.768643 4.961168 17 S 2.327935 3.533927 3.950982 3.629659 2.793099 18 O 3.001034 4.627874 5.306765 4.695577 3.115683 19 O 2.868656 3.744407 3.167249 2.295531 3.711380 11 12 13 14 15 11 C 0.000000 12 H 1.079588 0.000000 13 C 2.978532 2.749273 0.000000 14 H 4.059092 3.779077 1.080610 0.000000 15 H 1.080036 1.800930 4.058553 5.139095 0.000000 16 H 2.750655 2.146991 1.081511 1.803655 3.779082 17 S 3.640221 4.385005 4.102098 4.735614 4.036907 18 O 3.452292 4.071325 4.450854 5.194143 3.661819 19 O 4.084842 4.647037 3.432667 3.783003 4.775564 16 17 18 19 16 H 0.000000 17 S 4.678753 0.000000 18 O 4.729496 1.426478 0.000000 19 O 4.258513 1.470639 2.632254 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191603 -1.294709 1.583491 2 6 0 0.427100 -2.055012 0.569551 3 6 0 0.917584 -1.379676 -0.545006 4 6 0 1.416295 0.013711 -0.396949 5 6 0 0.770110 0.803647 0.684378 6 6 0 -0.265787 0.084432 1.457626 7 1 0 -0.712118 -1.806008 2.393832 8 1 0 0.380077 -3.138352 0.589391 9 1 0 1.207181 -1.921718 -1.447294 10 1 0 -0.824776 0.676618 2.182909 11 6 0 1.101129 2.071565 0.971475 12 1 0 1.856999 2.628708 0.438780 13 6 0 2.389500 0.479986 -1.191539 14 1 0 2.846130 -0.101672 -1.979498 15 1 0 0.629348 2.644168 1.756347 16 1 0 2.797583 1.478299 -1.110875 17 16 0 -1.624660 0.109304 -0.432381 18 8 0 -1.906557 1.494726 -0.622073 19 8 0 -0.789923 -0.813798 -1.215884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2941922 1.0992580 0.9363824 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4834028574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Transition State Optimisation Non Aromatic Xylylene Exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999584 -0.006542 -0.010384 0.026104 Ang= -3.31 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) = 0.954983793883E-02 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300502 0.000037065 -0.000260204 2 6 -0.000460495 -0.000145049 -0.000344148 3 6 0.000450797 -0.000209350 -0.000017500 4 6 0.000227937 0.000220460 -0.000161740 5 6 0.000109817 0.000350962 0.000018973 6 6 -0.000147515 0.000380208 0.000478635 7 1 0.000064710 0.000009347 -0.000003737 8 1 -0.000020972 0.000039407 0.000026998 9 1 0.000157887 0.000039352 -0.000002038 10 1 0.000109341 -0.000019721 0.000090376 11 6 -0.000063107 -0.000135061 -0.000193566 12 1 0.000015330 -0.000043363 0.000006093 13 6 -0.000107999 0.000034626 0.000181896 14 1 -0.000001716 -0.000013398 0.000008203 15 1 0.000016344 -0.000005005 0.000000333 16 1 -0.000045564 0.000011390 0.000008118 17 16 0.000110423 0.000217329 0.000099584 18 8 0.000099823 -0.000279385 0.000210410 19 8 -0.000214537 -0.000489814 -0.000146686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489814 RMS 0.000191471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001307105 RMS 0.000245097 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06040 0.00225 0.01026 0.01143 0.01397 Eigenvalues --- 0.01671 0.01805 0.01927 0.01976 0.02147 Eigenvalues --- 0.02386 0.02878 0.04048 0.04418 0.04565 Eigenvalues --- 0.05025 0.06665 0.07859 0.08372 0.08542 Eigenvalues --- 0.08595 0.10206 0.10447 0.10684 0.10806 Eigenvalues --- 0.10915 0.13742 0.14649 0.14878 0.15759 Eigenvalues --- 0.17970 0.20580 0.26030 0.26404 0.26848 Eigenvalues --- 0.26902 0.27278 0.27933 0.28016 0.28076 Eigenvalues --- 0.31298 0.36986 0.37478 0.39332 0.45809 Eigenvalues --- 0.50321 0.57568 0.61342 0.72467 0.75609 Eigenvalues --- 0.77247 Eigenvectors required to have negative eigenvalues: R8 D32 D9 D5 R19 1 0.77302 -0.19655 -0.19008 0.18881 -0.17087 D15 D34 D7 D12 D16 1 0.16725 -0.16211 0.15882 -0.14196 0.13891 RFO step: Lambda0=4.256785861D-09 Lambda=-2.86188433D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00706840 RMS(Int)= 0.00001255 Iteration 2 RMS(Cart)= 0.00002649 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66507 0.00039 0.00000 -0.00044 -0.00043 2.66463 R2 2.62078 0.00028 0.00000 0.00071 0.00071 2.62149 R3 2.06059 -0.00004 0.00000 0.00001 0.00001 2.06061 R4 2.63133 -0.00005 0.00000 0.00074 0.00075 2.63208 R5 2.04949 -0.00004 0.00000 -0.00021 -0.00021 2.04928 R6 2.81065 0.00042 0.00000 0.00069 0.00069 2.81134 R7 2.06301 0.00003 0.00000 0.00002 0.00002 2.06303 R8 3.62802 -0.00019 0.00000 -0.00464 -0.00464 3.62337 R9 2.80980 0.00009 0.00000 0.00015 0.00015 2.80995 R10 2.53245 -0.00021 0.00000 -0.00025 -0.00025 2.53220 R11 2.79543 0.00015 0.00000 0.00024 0.00024 2.79567 R12 2.53506 -0.00022 0.00000 -0.00022 -0.00022 2.53484 R13 2.06074 -0.00001 0.00000 -0.00011 -0.00011 2.06064 R14 2.04013 -0.00002 0.00000 0.00002 0.00002 2.04015 R15 2.04097 -0.00001 0.00000 0.00000 0.00000 2.04098 R16 2.04206 0.00000 0.00000 0.00002 0.00002 2.04208 R17 2.04376 0.00000 0.00000 0.00009 0.00009 2.04385 R18 2.69565 -0.00032 0.00000 -0.00034 -0.00034 2.69532 R19 2.77911 0.00000 0.00000 0.00145 0.00145 2.78056 A1 2.08786 0.00028 0.00000 0.00152 0.00151 2.08937 A2 2.08394 -0.00014 0.00000 -0.00045 -0.00045 2.08349 A3 2.10389 -0.00012 0.00000 -0.00078 -0.00078 2.10311 A4 2.05844 -0.00010 0.00000 0.00013 0.00012 2.05856 A5 2.10173 0.00004 0.00000 0.00004 0.00004 2.10177 A6 2.11108 0.00007 0.00000 0.00015 0.00015 2.11123 A7 2.08610 -0.00007 0.00000 0.00006 0.00006 2.08616 A8 2.11086 0.00024 0.00000 0.00075 0.00076 2.11162 A9 1.68039 -0.00087 0.00000 -0.00701 -0.00701 1.67338 A10 2.04708 -0.00012 0.00000 -0.00130 -0.00131 2.04577 A11 1.62770 0.00051 0.00000 0.00558 0.00558 1.63328 A12 1.66440 0.00022 0.00000 0.00331 0.00331 1.66771 A13 2.00908 0.00023 0.00000 0.00101 0.00100 2.01008 A14 2.10649 0.00008 0.00000 0.00017 0.00018 2.10667 A15 2.16755 -0.00031 0.00000 -0.00119 -0.00118 2.16636 A16 2.01106 0.00000 0.00000 0.00032 0.00031 2.01136 A17 2.15380 -0.00018 0.00000 -0.00099 -0.00098 2.15282 A18 2.11818 0.00018 0.00000 0.00070 0.00071 2.11888 A19 2.08687 -0.00017 0.00000 0.00109 0.00108 2.08795 A20 2.10259 0.00009 0.00000 -0.00041 -0.00040 2.10219 A21 2.02928 0.00010 0.00000 -0.00026 -0.00026 2.02903 A22 2.15907 -0.00005 0.00000 -0.00023 -0.00023 2.15885 A23 2.15176 0.00003 0.00000 0.00015 0.00015 2.15191 A24 1.97231 0.00002 0.00000 0.00008 0.00008 1.97239 A25 2.15548 0.00001 0.00000 0.00013 0.00013 2.15562 A26 2.15432 -0.00004 0.00000 -0.00030 -0.00030 2.15402 A27 1.97338 0.00003 0.00000 0.00016 0.00016 1.97355 A28 2.27962 0.00034 0.00000 0.00167 0.00167 2.28129 A29 2.09863 -0.00131 0.00000 -0.00267 -0.00267 2.09596 D1 -0.02485 -0.00010 0.00000 0.00225 0.00225 -0.02260 D2 -3.00260 -0.00021 0.00000 0.00005 0.00005 -3.00256 D3 2.98622 0.00010 0.00000 0.00463 0.00463 2.99085 D4 0.00847 -0.00001 0.00000 0.00243 0.00243 0.01089 D5 -0.49629 0.00024 0.00000 0.00473 0.00473 -0.49156 D6 3.03718 0.00015 0.00000 0.00355 0.00355 3.04074 D7 2.77735 0.00004 0.00000 0.00229 0.00229 2.77964 D8 0.02763 -0.00005 0.00000 0.00111 0.00112 0.02875 D9 0.53725 -0.00021 0.00000 -0.00443 -0.00443 0.53282 D10 -2.90928 -0.00006 0.00000 -0.00652 -0.00652 -2.91579 D11 -1.16196 -0.00028 0.00000 -0.00684 -0.00684 -1.16880 D12 -2.76910 -0.00010 0.00000 -0.00223 -0.00223 -2.77132 D13 0.06756 0.00005 0.00000 -0.00431 -0.00431 0.06325 D14 1.81487 -0.00018 0.00000 -0.00463 -0.00463 1.81024 D15 -0.51252 0.00025 0.00000 -0.00098 -0.00097 -0.51349 D16 2.61695 0.00024 0.00000 -0.00154 -0.00154 2.61541 D17 2.92304 0.00004 0.00000 0.00069 0.00069 2.92373 D18 -0.23068 0.00002 0.00000 0.00013 0.00013 -0.23056 D19 1.21710 -0.00047 0.00000 -0.00584 -0.00583 1.21127 D20 -1.93662 -0.00048 0.00000 -0.00640 -0.00640 -1.94301 D21 1.11624 -0.00028 0.00000 0.00490 0.00489 1.12113 D22 -0.98145 -0.00018 0.00000 0.00485 0.00487 -0.97658 D23 -3.03767 -0.00015 0.00000 0.00503 0.00502 -3.03265 D24 0.00667 -0.00015 0.00000 0.00751 0.00751 0.01417 D25 3.12974 -0.00011 0.00000 0.00964 0.00964 3.13938 D26 -3.12232 -0.00013 0.00000 0.00808 0.00808 -3.11424 D27 0.00076 -0.00010 0.00000 0.01021 0.01021 0.01097 D28 0.02194 0.00000 0.00000 0.00004 0.00004 0.02199 D29 -3.12144 -0.00002 0.00000 -0.00021 -0.00021 -3.12166 D30 -3.13293 -0.00001 0.00000 -0.00056 -0.00056 -3.13348 D31 0.00687 -0.00003 0.00000 -0.00081 -0.00081 0.00606 D32 0.48560 -0.00018 0.00000 -0.00990 -0.00990 0.47570 D33 -3.03188 -0.00008 0.00000 -0.00882 -0.00882 -3.04070 D34 -2.63789 -0.00021 0.00000 -0.01196 -0.01196 -2.64986 D35 0.12782 -0.00012 0.00000 -0.01088 -0.01088 0.11694 D36 0.00910 -0.00004 0.00000 -0.00125 -0.00125 0.00786 D37 3.13977 -0.00001 0.00000 -0.00081 -0.00081 3.13896 D38 3.13108 0.00000 0.00000 0.00100 0.00100 3.13208 D39 -0.02144 0.00003 0.00000 0.00144 0.00144 -0.02000 D40 1.84985 -0.00024 0.00000 -0.00598 -0.00598 1.84387 Item Value Threshold Converged? Maximum Force 0.001307 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.021045 0.001800 NO RMS Displacement 0.007058 0.001200 NO Predicted change in Energy=-1.432624D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123804 -1.312883 1.572820 2 6 0 0.526539 -2.035970 0.551800 3 6 0 0.983602 -1.330037 -0.558488 4 6 0 1.413615 0.085456 -0.401281 5 6 0 0.729295 0.837492 0.683711 6 6 0 -0.264287 0.062505 1.458844 7 1 0 -0.614926 -1.854177 2.382036 8 1 0 0.530629 -3.120325 0.563981 9 1 0 1.301467 -1.850779 -1.463815 10 1 0 -0.845694 0.621268 2.192883 11 6 0 0.991880 2.121392 0.969982 12 1 0 1.714690 2.718601 0.434796 13 6 0 2.364013 0.603544 -1.191142 14 1 0 2.849850 0.049844 -1.981790 15 1 0 0.492630 2.667516 1.756734 16 1 0 2.722334 1.620258 -1.103586 17 16 0 -1.628709 0.022120 -0.424683 18 8 0 -1.979677 1.393072 -0.602585 19 8 0 -0.753122 -0.855054 -1.217750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410064 0.000000 3 C 2.401898 1.392835 0.000000 4 C 2.866371 2.489119 1.487699 0.000000 5 C 2.478388 2.883625 2.511158 1.486962 0.000000 6 C 1.387234 2.419034 2.750642 2.505183 1.479406 7 H 1.090427 2.164660 3.387728 3.952721 3.454898 8 H 2.170918 1.084431 2.161077 3.462431 3.964608 9 H 3.397334 2.167375 1.091708 2.211462 3.487987 10 H 2.155584 3.411317 3.837181 3.481559 2.192018 11 C 3.660930 4.204174 3.774739 2.490633 1.341381 12 H 4.574716 4.902177 4.232325 2.779051 2.138115 13 C 4.183469 3.658031 2.458561 1.339983 2.498421 14 H 4.830620 4.020880 2.722635 2.135896 3.496003 15 H 4.032045 4.855490 4.645615 3.488878 2.134567 16 H 4.885383 4.574913 3.467645 2.135789 2.789150 17 S 2.834959 3.135976 2.944555 3.043073 2.730120 18 O 3.936857 4.401369 4.024710 3.642089 3.049878 19 O 2.897055 2.482620 1.917406 2.499186 2.945816 6 7 8 9 10 6 C 0.000000 7 H 2.156131 0.000000 8 H 3.400452 2.494143 0.000000 9 H 3.828078 4.296876 2.513542 0.000000 10 H 1.090442 2.493364 4.306635 4.908438 0.000000 11 C 2.460886 4.514519 5.277612 4.668764 2.668808 12 H 3.466969 5.489003 5.959174 4.965352 3.747698 13 C 3.771354 5.261376 4.506545 2.688319 4.664135 14 H 4.640686 5.888374 4.680780 2.505625 5.604593 15 H 2.729055 4.697168 5.909586 5.607241 2.483639 16 H 4.232322 5.946307 5.482470 3.767855 4.959386 17 S 2.326145 3.525042 3.938929 3.629529 2.797095 18 O 2.993736 4.616832 5.294644 4.693633 3.113878 19 O 2.871416 3.738423 3.155001 2.296379 3.717595 11 12 13 14 15 11 C 0.000000 12 H 1.079600 0.000000 13 C 2.976083 2.745681 0.000000 14 H 4.056639 3.775016 1.080622 0.000000 15 H 1.080038 1.800989 4.056111 5.136658 0.000000 16 H 2.746869 2.142038 1.081558 1.803802 3.774886 17 S 3.635866 4.380415 4.106988 4.741608 4.031969 18 O 3.439995 4.059746 4.453919 5.199115 3.647313 19 O 4.085393 4.646722 3.441620 3.792626 4.775767 16 17 18 19 16 H 0.000000 17 S 4.684713 0.000000 18 O 4.734081 1.426301 0.000000 19 O 4.268372 1.471409 2.633806 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216718 -1.281759 1.586157 2 6 0 0.394715 -2.055291 0.578150 3 6 0 0.903329 -1.391592 -0.535764 4 6 0 1.419875 -0.004084 -0.389998 5 6 0 0.775866 0.801168 0.681393 6 6 0 -0.270018 0.098377 1.456540 7 1 0 -0.746773 -1.782346 2.397012 8 1 0 0.330863 -3.137583 0.601800 9 1 0 1.194742 -1.941137 -1.432930 10 1 0 -0.820791 0.700443 2.179887 11 6 0 1.116120 2.069233 0.956234 12 1 0 1.878855 2.614170 0.420683 13 6 0 2.406698 0.444860 -1.177515 14 1 0 2.862831 -0.146806 -1.958297 15 1 0 0.646156 2.654133 1.733092 16 1 0 2.827265 1.438104 -1.097773 17 16 0 -1.620191 0.122539 -0.437503 18 8 0 -1.883358 1.510694 -0.632707 19 8 0 -0.795304 -0.816328 -1.214118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957644 1.1016146 0.9362725 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5576186938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Transition State Optimisation Non Aromatic Xylylene Exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.003068 0.002266 0.005649 Ang= 0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953553665687E-02 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025059 -0.000068314 -0.000015348 2 6 -0.000082308 -0.000011142 0.000083722 3 6 0.000009925 0.000023266 -0.000069057 4 6 0.000006601 0.000022356 -0.000021487 5 6 0.000021900 -0.000003686 0.000026644 6 6 -0.000021887 0.000023982 -0.000027049 7 1 0.000008252 0.000000766 0.000003718 8 1 0.000006557 0.000000024 0.000006704 9 1 0.000028046 -0.000020855 0.000012432 10 1 0.000005834 -0.000002510 0.000002000 11 6 -0.000009257 -0.000001170 -0.000013075 12 1 0.000000552 -0.000001666 0.000000258 13 6 -0.000012718 0.000003461 -0.000000114 14 1 0.000000504 -0.000000713 0.000000607 15 1 0.000001049 -0.000000066 -0.000000182 16 1 -0.000003540 0.000002007 -0.000000444 17 16 -0.000061427 0.000064014 0.000091508 18 8 -0.000008794 0.000007246 -0.000010340 19 8 0.000085651 -0.000037000 -0.000070499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091508 RMS 0.000032725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128016 RMS 0.000020738 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05810 0.00223 0.01020 0.01141 0.01302 Eigenvalues --- 0.01665 0.01801 0.01924 0.01970 0.02126 Eigenvalues --- 0.02388 0.02881 0.04037 0.04417 0.04561 Eigenvalues --- 0.05073 0.06673 0.07867 0.08390 0.08543 Eigenvalues --- 0.08596 0.10206 0.10448 0.10684 0.10806 Eigenvalues --- 0.10916 0.13747 0.14654 0.14879 0.15780 Eigenvalues --- 0.17968 0.20786 0.26031 0.26405 0.26848 Eigenvalues --- 0.26902 0.27278 0.27934 0.28019 0.28080 Eigenvalues --- 0.31164 0.36982 0.37490 0.39329 0.45805 Eigenvalues --- 0.50332 0.57578 0.61426 0.72502 0.75610 Eigenvalues --- 0.77251 Eigenvectors required to have negative eigenvalues: R8 D32 D5 D9 R19 1 0.77816 -0.18989 0.18873 -0.17960 -0.17409 D15 D7 D34 D12 R1 1 0.16358 0.16141 -0.14554 -0.13926 0.13735 RFO step: Lambda0=4.607919929D-08 Lambda=-2.85646419D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060960 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66463 -0.00006 0.00000 -0.00010 -0.00010 2.66453 R2 2.62149 0.00003 0.00000 0.00002 0.00002 2.62151 R3 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R4 2.63208 0.00008 0.00000 0.00008 0.00008 2.63215 R5 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R6 2.81134 0.00001 0.00000 0.00000 0.00000 2.81134 R7 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R8 3.62337 -0.00001 0.00000 0.00046 0.00046 3.62383 R9 2.80995 0.00000 0.00000 0.00002 0.00002 2.80997 R10 2.53220 -0.00001 0.00000 0.00000 0.00000 2.53220 R11 2.79567 0.00001 0.00000 0.00000 0.00000 2.79567 R12 2.53484 -0.00001 0.00000 0.00000 0.00000 2.53484 R13 2.06064 0.00000 0.00000 0.00000 0.00000 2.06063 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04098 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00001 0.00001 2.04385 R18 2.69532 0.00001 0.00000 0.00002 0.00002 2.69534 R19 2.78056 0.00013 0.00000 0.00021 0.00021 2.78077 A1 2.08937 -0.00001 0.00000 -0.00005 -0.00005 2.08932 A2 2.08349 0.00001 0.00000 0.00006 0.00006 2.08355 A3 2.10311 0.00001 0.00000 0.00001 0.00001 2.10312 A4 2.05856 0.00000 0.00000 0.00014 0.00014 2.05870 A5 2.10177 -0.00001 0.00000 -0.00002 -0.00002 2.10175 A6 2.11123 0.00000 0.00000 -0.00006 -0.00006 2.11117 A7 2.08616 0.00001 0.00000 0.00021 0.00021 2.08637 A8 2.11162 -0.00001 0.00000 -0.00026 -0.00026 2.11136 A9 1.67338 0.00001 0.00000 0.00002 0.00002 1.67340 A10 2.04577 0.00001 0.00000 0.00001 0.00001 2.04578 A11 1.63328 -0.00004 0.00000 -0.00071 -0.00071 1.63257 A12 1.66771 0.00003 0.00000 0.00081 0.00081 1.66851 A13 2.01008 -0.00002 0.00000 -0.00001 -0.00001 2.01006 A14 2.10667 0.00002 0.00000 0.00007 0.00007 2.10674 A15 2.16636 0.00000 0.00000 -0.00005 -0.00005 2.16631 A16 2.01136 0.00001 0.00000 0.00007 0.00007 2.01143 A17 2.15282 -0.00001 0.00000 -0.00006 -0.00006 2.15275 A18 2.11888 0.00000 0.00000 0.00000 0.00000 2.11889 A19 2.08795 0.00001 0.00000 0.00007 0.00007 2.08803 A20 2.10219 -0.00001 0.00000 -0.00007 -0.00007 2.10211 A21 2.02903 -0.00001 0.00000 -0.00005 -0.00005 2.02898 A22 2.15885 0.00000 0.00000 -0.00002 -0.00002 2.15883 A23 2.15191 0.00000 0.00000 0.00002 0.00002 2.15194 A24 1.97239 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15562 0.00000 0.00000 0.00000 0.00000 2.15562 A26 2.15402 0.00000 0.00000 -0.00002 -0.00002 2.15400 A27 1.97355 0.00000 0.00000 0.00002 0.00002 1.97357 A28 2.28129 -0.00001 0.00000 -0.00018 -0.00018 2.28112 A29 2.09596 -0.00001 0.00000 0.00004 0.00004 2.09600 D1 -0.02260 0.00002 0.00000 0.00029 0.00029 -0.02231 D2 -3.00256 0.00001 0.00000 -0.00012 -0.00012 -3.00268 D3 2.99085 0.00001 0.00000 0.00047 0.00047 2.99132 D4 0.01089 0.00000 0.00000 0.00006 0.00006 0.01095 D5 -0.49156 -0.00001 0.00000 0.00008 0.00008 -0.49148 D6 3.04074 0.00000 0.00000 0.00023 0.00023 3.04097 D7 2.77964 0.00000 0.00000 -0.00011 -0.00011 2.77954 D8 0.02875 0.00000 0.00000 0.00005 0.00005 0.02880 D9 0.53282 -0.00001 0.00000 -0.00080 -0.00080 0.53202 D10 -2.91579 -0.00001 0.00000 -0.00093 -0.00093 -2.91672 D11 -1.16880 0.00003 0.00000 -0.00001 -0.00001 -1.16881 D12 -2.77132 -0.00001 0.00000 -0.00038 -0.00038 -2.77170 D13 0.06325 0.00000 0.00000 -0.00051 -0.00051 0.06274 D14 1.81024 0.00004 0.00000 0.00040 0.00040 1.81064 D15 -0.51349 0.00001 0.00000 0.00097 0.00097 -0.51252 D16 2.61541 0.00001 0.00000 0.00136 0.00136 2.61677 D17 2.92373 0.00001 0.00000 0.00115 0.00115 2.92488 D18 -0.23056 0.00001 0.00000 0.00154 0.00154 -0.22902 D19 1.21127 0.00000 0.00000 0.00061 0.00061 1.21188 D20 -1.94301 0.00000 0.00000 0.00100 0.00100 -1.94202 D21 1.12113 0.00000 0.00000 -0.00053 -0.00053 1.12060 D22 -0.97658 0.00000 0.00000 -0.00063 -0.00063 -0.97721 D23 -3.03265 0.00000 0.00000 -0.00064 -0.00064 -3.03329 D24 0.01417 0.00000 0.00000 -0.00058 -0.00058 0.01359 D25 3.13938 0.00001 0.00000 -0.00013 -0.00013 3.13925 D26 -3.11424 0.00000 0.00000 -0.00099 -0.00099 -3.11522 D27 0.01097 0.00000 0.00000 -0.00054 -0.00054 0.01043 D28 0.02199 0.00000 0.00000 -0.00034 -0.00034 0.02164 D29 -3.12166 0.00000 0.00000 -0.00039 -0.00039 -3.12205 D30 -3.13348 0.00000 0.00000 0.00008 0.00008 -3.13340 D31 0.00606 0.00000 0.00000 0.00003 0.00003 0.00609 D32 0.47570 0.00000 0.00000 0.00012 0.00012 0.47581 D33 -3.04070 0.00000 0.00000 -0.00004 -0.00004 -3.04074 D34 -2.64986 0.00000 0.00000 -0.00032 -0.00032 -2.65018 D35 0.11694 -0.00001 0.00000 -0.00048 -0.00048 0.11645 D36 0.00786 0.00000 0.00000 -0.00041 -0.00041 0.00745 D37 3.13896 0.00000 0.00000 -0.00026 -0.00026 3.13870 D38 3.13208 0.00000 0.00000 0.00007 0.00007 3.13215 D39 -0.02000 0.00000 0.00000 0.00022 0.00022 -0.01978 D40 1.84387 0.00002 0.00000 0.00082 0.00082 1.84469 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002338 0.001800 NO RMS Displacement 0.000610 0.001200 YES Predicted change in Energy=-1.197835D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124102 -1.313063 1.572893 2 6 0 0.526257 -2.036149 0.551956 3 6 0 0.984020 -1.330293 -0.558143 4 6 0 1.413719 0.085319 -0.401160 5 6 0 0.729472 0.837260 0.683958 6 6 0 -0.264291 0.062365 1.458949 7 1 0 -0.615326 -1.854278 2.382096 8 1 0 0.530239 -3.120510 0.564119 9 1 0 1.302705 -1.851378 -1.462989 10 1 0 -0.845543 0.621175 2.193071 11 6 0 0.991959 2.121207 0.970107 12 1 0 1.714854 2.718354 0.434966 13 6 0 2.363464 0.603784 -1.191556 14 1 0 2.849224 0.050216 -1.982343 15 1 0 0.492652 2.667398 1.756774 16 1 0 2.721236 1.620725 -1.104350 17 16 0 -1.628324 0.022605 -0.424896 18 8 0 -1.979411 1.393518 -0.602929 19 8 0 -0.752478 -0.854414 -1.218058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410011 0.000000 3 C 2.401988 1.392875 0.000000 4 C 2.866575 2.489306 1.487696 0.000000 5 C 2.478444 2.883609 2.511154 1.486974 0.000000 6 C 1.387242 2.418959 2.750716 2.505244 1.479404 7 H 1.090424 2.164648 3.387842 3.952920 3.454928 8 H 2.170864 1.084437 2.161081 3.462606 3.964594 9 H 3.397372 2.167260 1.091712 2.211470 3.488087 10 H 2.155546 3.411226 3.837279 3.481587 2.191982 11 C 3.661032 4.204205 3.774713 2.490602 1.341380 12 H 4.574819 4.902219 4.232248 2.778969 2.138105 13 C 4.183834 3.658472 2.458604 1.339981 2.498399 14 H 4.831034 4.021414 2.722707 2.135894 3.495990 15 H 4.032155 4.855520 4.645623 3.488865 2.134578 16 H 4.885764 4.575371 3.467675 2.135779 2.789084 17 S 2.835111 3.136069 2.944899 3.042782 2.729913 18 O 3.937252 4.401676 4.025304 3.642174 3.050172 19 O 2.897347 2.482863 1.917648 2.498565 2.945437 6 7 8 9 10 6 C 0.000000 7 H 2.156142 0.000000 8 H 3.400396 2.494134 0.000000 9 H 3.828264 4.296921 2.513278 0.000000 10 H 1.090439 2.493311 4.306561 4.908693 0.000000 11 C 2.460885 4.514594 5.277652 4.668828 2.668736 12 H 3.466963 5.489082 5.959223 4.965335 3.747630 13 C 3.771393 5.261773 4.507048 2.688254 4.664090 14 H 4.640755 5.888848 4.681417 2.505496 5.604585 15 H 2.729077 4.697255 5.909630 5.607352 2.483577 16 H 4.232299 5.946730 5.483026 3.767805 4.959234 17 S 2.326164 3.525345 3.939127 3.630479 2.797281 18 O 2.994152 4.617281 5.294979 4.694821 3.114447 19 O 2.871441 3.738936 3.155426 2.297326 3.717771 11 12 13 14 15 11 C 0.000000 12 H 1.079601 0.000000 13 C 2.975968 2.745483 0.000000 14 H 4.056525 3.774803 1.080622 0.000000 15 H 1.080036 1.800986 4.055994 5.136542 0.000000 16 H 2.746680 2.141748 1.081561 1.803816 3.774671 17 S 3.635388 4.379871 4.106083 4.740764 4.031521 18 O 3.439914 4.059558 4.453171 5.198361 3.647199 19 O 4.084782 4.645954 3.440370 3.791404 4.775263 16 17 18 19 16 H 0.000000 17 S 4.683410 0.000000 18 O 4.732772 1.426310 0.000000 19 O 4.266842 1.471521 2.633808 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216286 -1.283105 1.585516 2 6 0 0.395760 -2.055604 0.577163 3 6 0 0.904629 -1.391003 -0.536147 4 6 0 1.419863 -0.003072 -0.389777 5 6 0 0.775295 0.800989 0.682188 6 6 0 -0.270283 0.097091 1.456739 7 1 0 -0.746109 -1.784463 2.396042 8 1 0 0.332581 -3.137955 0.600159 9 1 0 1.197267 -1.940200 -1.433131 10 1 0 -0.821364 0.698373 2.180499 11 6 0 1.114529 2.069191 0.957662 12 1 0 1.876971 2.614926 0.422505 13 6 0 2.405767 0.447458 -1.177536 14 1 0 2.862289 -0.143286 -1.958787 15 1 0 0.644060 2.653367 1.734756 16 1 0 2.825082 1.441215 -1.097553 17 16 0 -1.619971 0.121981 -0.437664 18 8 0 -1.884254 1.510028 -0.632197 19 8 0 -0.794106 -0.815697 -1.214890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955639 1.1017062 0.9363973 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5571919275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Transition State Optimisation Non Aromatic Xylylene Exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000314 0.000062 -0.000322 Ang= -0.05 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) = 0.953541247299E-02 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001851 -0.000018680 -0.000004229 2 6 -0.000019436 -0.000005181 0.000015072 3 6 0.000007555 0.000005466 -0.000004544 4 6 0.000002862 0.000004015 0.000000112 5 6 0.000002908 0.000002344 -0.000001442 6 6 -0.000006405 0.000018690 -0.000009076 7 1 0.000001124 0.000000083 0.000000576 8 1 0.000004413 -0.000000603 0.000002369 9 1 -0.000005202 -0.000000415 -0.000003160 10 1 -0.000002313 0.000000109 -0.000000606 11 6 0.000003220 -0.000001284 0.000002992 12 1 -0.000000720 0.000000407 -0.000000563 13 6 -0.000002365 0.000001498 -0.000001211 14 1 -0.000000172 0.000000091 -0.000000128 15 1 0.000000247 -0.000000073 0.000000159 16 1 0.000000125 -0.000000069 -0.000000192 17 16 -0.000003081 0.000004779 0.000024639 18 8 -0.000000693 -0.000000980 0.000000852 19 8 0.000016080 -0.000010197 -0.000021617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024639 RMS 0.000007488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043858 RMS 0.000006931 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06115 0.00133 0.01026 0.01111 0.01351 Eigenvalues --- 0.01674 0.01805 0.01927 0.01978 0.02087 Eigenvalues --- 0.02410 0.02890 0.04036 0.04417 0.04561 Eigenvalues --- 0.05104 0.06692 0.07867 0.08420 0.08545 Eigenvalues --- 0.08596 0.10205 0.10447 0.10684 0.10806 Eigenvalues --- 0.10916 0.13748 0.14672 0.14880 0.15792 Eigenvalues --- 0.17967 0.21057 0.26031 0.26406 0.26848 Eigenvalues --- 0.26902 0.27276 0.27934 0.28022 0.28085 Eigenvalues --- 0.31052 0.36980 0.37484 0.39327 0.45799 Eigenvalues --- 0.50337 0.57583 0.61471 0.72510 0.75610 Eigenvalues --- 0.77250 Eigenvectors required to have negative eigenvalues: R8 D32 D5 R19 D9 1 0.78252 -0.19680 0.18850 -0.17939 -0.16686 D7 D15 D34 R1 R4 1 0.16353 0.14408 -0.14160 0.14079 -0.13205 RFO step: Lambda0=8.526341841D-09 Lambda=-4.98061776D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00102697 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66453 -0.00001 0.00000 0.00002 0.00002 2.66455 R2 2.62151 0.00002 0.00000 0.00001 0.00001 2.62152 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.63215 0.00002 0.00000 -0.00003 -0.00003 2.63213 R5 2.04929 0.00000 0.00000 0.00001 0.00001 2.04930 R6 2.81134 0.00001 0.00000 -0.00001 -0.00001 2.81133 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 3.62383 -0.00001 0.00000 0.00044 0.00044 3.62427 R9 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R10 2.53220 0.00000 0.00000 0.00001 0.00001 2.53221 R11 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R12 2.53484 0.00000 0.00000 -0.00001 -0.00001 2.53483 R13 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04386 R18 2.69534 0.00000 0.00000 -0.00001 -0.00001 2.69533 R19 2.78077 0.00002 0.00000 -0.00001 -0.00001 2.78076 A1 2.08932 0.00000 0.00000 -0.00003 -0.00003 2.08929 A2 2.08355 0.00000 0.00000 0.00001 0.00001 2.08356 A3 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 A4 2.05870 -0.00001 0.00000 0.00002 0.00002 2.05872 A5 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A6 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A7 2.08637 0.00000 0.00000 0.00016 0.00016 2.08653 A8 2.11136 0.00000 0.00000 -0.00003 -0.00003 2.11133 A9 1.67340 -0.00001 0.00000 0.00002 0.00002 1.67341 A10 2.04578 0.00000 0.00000 -0.00002 -0.00002 2.04577 A11 1.63257 0.00000 0.00000 -0.00031 -0.00031 1.63226 A12 1.66851 0.00001 0.00000 -0.00013 -0.00013 1.66839 A13 2.01006 0.00000 0.00000 0.00002 0.00002 2.01008 A14 2.10674 0.00000 0.00000 0.00001 0.00001 2.10675 A15 2.16631 0.00000 0.00000 -0.00002 -0.00002 2.16629 A16 2.01143 0.00000 0.00000 0.00000 0.00000 2.01143 A17 2.15275 0.00000 0.00000 0.00004 0.00004 2.15279 A18 2.11889 0.00000 0.00000 -0.00004 -0.00004 2.11885 A19 2.08803 0.00000 0.00000 -0.00010 -0.00010 2.08792 A20 2.10211 0.00000 0.00000 0.00003 0.00003 2.10214 A21 2.02898 0.00000 0.00000 0.00003 0.00003 2.02900 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15194 0.00000 0.00000 0.00000 0.00000 2.15193 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A26 2.15400 0.00000 0.00000 0.00001 0.00001 2.15401 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28112 0.00000 0.00000 0.00001 0.00001 2.28113 A29 2.09600 -0.00004 0.00000 -0.00032 -0.00032 2.09568 D1 -0.02231 0.00000 0.00000 -0.00013 -0.00013 -0.02244 D2 -3.00268 0.00000 0.00000 -0.00025 -0.00025 -3.00293 D3 2.99132 0.00000 0.00000 -0.00014 -0.00014 2.99118 D4 0.01095 0.00000 0.00000 -0.00025 -0.00025 0.01070 D5 -0.49148 0.00000 0.00000 -0.00018 -0.00018 -0.49166 D6 3.04097 0.00000 0.00000 -0.00006 -0.00006 3.04091 D7 2.77954 0.00000 0.00000 -0.00017 -0.00017 2.77936 D8 0.02880 0.00000 0.00000 -0.00005 -0.00005 0.02875 D9 0.53202 0.00000 0.00000 -0.00029 -0.00029 0.53173 D10 -2.91672 0.00000 0.00000 0.00017 0.00017 -2.91655 D11 -1.16881 0.00000 0.00000 0.00002 0.00002 -1.16879 D12 -2.77170 0.00000 0.00000 -0.00018 -0.00018 -2.77188 D13 0.06274 0.00000 0.00000 0.00028 0.00028 0.06302 D14 1.81064 0.00000 0.00000 0.00014 0.00014 1.81078 D15 -0.51252 0.00000 0.00000 0.00107 0.00107 -0.51145 D16 2.61677 0.00000 0.00000 0.00144 0.00144 2.61821 D17 2.92488 0.00000 0.00000 0.00063 0.00063 2.92550 D18 -0.22902 0.00000 0.00000 0.00100 0.00100 -0.22802 D19 1.21188 -0.00001 0.00000 0.00093 0.00093 1.21281 D20 -1.94202 -0.00001 0.00000 0.00131 0.00131 -1.94071 D21 1.12060 -0.00001 0.00000 -0.00024 -0.00024 1.12036 D22 -0.97721 -0.00001 0.00000 -0.00037 -0.00037 -0.97758 D23 -3.03329 -0.00001 0.00000 -0.00029 -0.00029 -3.03358 D24 0.01359 -0.00001 0.00000 -0.00134 -0.00134 0.01226 D25 3.13925 0.00000 0.00000 -0.00150 -0.00150 3.13775 D26 -3.11522 -0.00001 0.00000 -0.00173 -0.00173 -3.11695 D27 0.01043 0.00000 0.00000 -0.00189 -0.00189 0.00854 D28 0.02164 0.00000 0.00000 -0.00030 -0.00030 0.02134 D29 -3.12205 0.00000 0.00000 -0.00030 -0.00030 -3.12235 D30 -3.13340 0.00000 0.00000 0.00010 0.00010 -3.13330 D31 0.00609 0.00000 0.00000 0.00010 0.00010 0.00620 D32 0.47581 0.00000 0.00000 0.00096 0.00096 0.47677 D33 -3.04074 0.00000 0.00000 0.00084 0.00084 -3.03990 D34 -2.65018 0.00000 0.00000 0.00112 0.00112 -2.64906 D35 0.11645 0.00000 0.00000 0.00100 0.00100 0.11746 D36 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D37 3.13870 0.00000 0.00000 0.00004 0.00004 3.13874 D38 3.13215 0.00000 0.00000 -0.00017 -0.00017 3.13198 D39 -0.01978 0.00000 0.00000 -0.00013 -0.00013 -0.01991 D40 1.84469 0.00000 0.00000 0.00043 0.00043 1.84512 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002862 0.001800 NO RMS Displacement 0.001027 0.001200 YES Predicted change in Energy=-2.064029D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124564 -1.312820 1.572903 2 6 0 0.526327 -2.036060 0.552402 3 6 0 0.984501 -1.330429 -0.557655 4 6 0 1.413682 0.085385 -0.401135 5 6 0 0.729655 0.837258 0.684166 6 6 0 -0.264703 0.062595 1.458638 7 1 0 -0.616193 -1.853910 2.381943 8 1 0 0.530518 -3.120420 0.564864 9 1 0 1.303487 -1.851717 -1.462280 10 1 0 -0.846371 0.621558 2.192320 11 6 0 0.992911 2.120877 0.971062 12 1 0 1.716355 2.717827 0.436442 13 6 0 2.362536 0.604239 -1.192356 14 1 0 2.848083 0.050751 -1.983331 15 1 0 0.493767 2.666976 1.757895 16 1 0 2.719722 1.621434 -1.105698 17 16 0 -1.628004 0.022137 -0.425487 18 8 0 -1.979433 1.392936 -0.603698 19 8 0 -0.751951 -0.854777 -1.218529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410021 0.000000 3 C 2.402002 1.392862 0.000000 4 C 2.866706 2.489410 1.487691 0.000000 5 C 2.478383 2.883516 2.511162 1.486972 0.000000 6 C 1.387249 2.418955 2.750720 2.505245 1.479411 7 H 1.090423 2.164659 3.387844 3.953072 3.454871 8 H 2.170874 1.084440 2.161069 3.462705 3.964481 9 H 3.397364 2.167234 1.091715 2.211456 3.488137 10 H 2.155574 3.411241 3.837278 3.481570 2.192011 11 C 3.660770 4.203939 3.774727 2.490623 1.341377 12 H 4.574565 4.901944 4.232283 2.779010 2.138103 13 C 4.184189 3.658828 2.458611 1.339986 2.498386 14 H 4.831435 4.021850 2.722710 2.135896 3.495980 15 H 4.031790 4.855185 4.645625 3.488877 2.134573 16 H 4.886176 4.575755 3.467685 2.135789 2.789070 17 S 2.834785 3.135854 2.944839 3.042441 2.730258 18 O 3.936908 4.401524 4.025386 3.641971 3.050660 19 O 2.897501 2.483067 1.917880 2.498401 2.945910 6 7 8 9 10 6 C 0.000000 7 H 2.156160 0.000000 8 H 3.400410 2.494147 0.000000 9 H 3.828259 4.296885 2.513246 0.000000 10 H 1.090444 2.493367 4.306604 4.908674 0.000000 11 C 2.460864 4.514281 5.277310 4.668952 2.668780 12 H 3.466949 5.488764 5.958845 4.965515 3.747668 13 C 3.771410 5.262217 4.507461 2.688153 4.664055 14 H 4.640768 5.889360 4.681959 2.505325 5.604541 15 H 2.729036 4.696792 5.909199 5.607474 2.483632 16 H 4.232327 5.947267 5.483482 3.767711 4.959203 17 S 2.325973 3.524908 3.938994 3.630413 2.796993 18 O 2.993883 4.616761 5.294882 4.694944 3.113931 19 O 2.871620 3.738996 3.155687 2.297418 3.717845 11 12 13 14 15 11 C 0.000000 12 H 1.079602 0.000000 13 C 2.975977 2.745503 0.000000 14 H 4.056541 3.774838 1.080624 0.000000 15 H 1.080035 1.800985 4.056003 5.136556 0.000000 16 H 2.746681 2.141733 1.081562 1.803818 3.774679 17 S 3.636517 4.381142 4.105038 4.739520 4.032895 18 O 3.441598 4.061536 4.452107 5.197091 3.649249 19 O 4.085752 4.647038 3.439396 3.790139 4.776364 16 17 18 19 16 H 0.000000 17 S 4.682217 0.000000 18 O 4.731413 1.426307 0.000000 19 O 4.265778 1.471516 2.633807 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217967 -1.282273 1.585852 2 6 0 0.393198 -2.055867 0.577790 3 6 0 0.902954 -1.392300 -0.535714 4 6 0 1.419606 -0.004820 -0.390123 5 6 0 0.776718 0.800123 0.682187 6 6 0 -0.270104 0.097962 1.456650 7 1 0 -0.748565 -1.782699 2.396445 8 1 0 0.328778 -3.138138 0.601206 9 1 0 1.194818 -1.942188 -1.432530 10 1 0 -0.820516 0.700224 2.180110 11 6 0 1.118496 2.067524 0.958182 12 1 0 1.882011 2.611960 0.423229 13 6 0 2.404972 0.444750 -1.179112 14 1 0 2.860213 -0.146585 -1.960665 15 1 0 0.649248 2.652299 1.735561 16 1 0 2.825085 1.438233 -1.099924 17 16 0 -1.619748 0.123753 -0.437538 18 8 0 -1.882582 1.512042 -0.632279 19 8 0 -0.795211 -0.815010 -1.214856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953850 1.1016421 0.9365498 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5554014462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Transition State Optimisation Non Aromatic Xylylene Exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000077 -0.000120 0.000637 Ang= 0.07 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) = 0.953541247731E-02 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005221 -0.000011015 -0.000003347 2 6 -0.000004757 0.000001441 0.000011119 3 6 0.000007062 0.000003358 -0.000007284 4 6 -0.000002826 0.000000994 -0.000006397 5 6 -0.000002711 0.000002844 -0.000002467 6 6 0.000000091 -0.000002507 0.000001481 7 1 0.000000894 0.000000049 0.000000338 8 1 0.000000345 0.000000353 0.000000546 9 1 0.000001533 -0.000001678 0.000000164 10 1 0.000001647 0.000000300 0.000001142 11 6 -0.000000098 -0.000001159 -0.000002074 12 1 -0.000000372 -0.000000122 -0.000000339 13 6 0.000003386 -0.000001513 0.000005299 14 1 -0.000000155 -0.000000040 -0.000000163 15 1 -0.000000126 0.000000013 0.000000093 16 1 -0.000000177 -0.000000034 0.000000291 17 16 -0.000020069 0.000008140 -0.000000432 18 8 0.000002523 0.000005029 -0.000000547 19 8 0.000008588 -0.000004455 0.000002579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020069 RMS 0.000004516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030414 RMS 0.000004997 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06335 0.00202 0.01065 0.01149 0.01285 Eigenvalues --- 0.01674 0.01791 0.01924 0.01970 0.02072 Eigenvalues --- 0.02413 0.02901 0.04008 0.04416 0.04560 Eigenvalues --- 0.05153 0.06701 0.07865 0.08476 0.08553 Eigenvalues --- 0.08596 0.10199 0.10447 0.10684 0.10806 Eigenvalues --- 0.10917 0.13756 0.14671 0.14879 0.15802 Eigenvalues --- 0.17963 0.21115 0.26031 0.26410 0.26848 Eigenvalues --- 0.26902 0.27275 0.27934 0.28023 0.28085 Eigenvalues --- 0.30983 0.36975 0.37474 0.39321 0.45790 Eigenvalues --- 0.50342 0.57586 0.61488 0.72503 0.75609 Eigenvalues --- 0.77249 Eigenvectors required to have negative eigenvalues: R8 D32 D5 R19 D9 1 0.78708 -0.19203 0.18680 -0.18269 -0.17028 D7 D15 R1 D34 R4 1 0.15825 0.15033 0.14305 -0.13440 -0.13424 RFO step: Lambda0=1.020883031D-10 Lambda=-2.29343003D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052519 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66455 -0.00001 0.00000 -0.00002 -0.00002 2.66453 R2 2.62152 0.00000 0.00000 0.00000 0.00000 2.62152 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.63213 0.00001 0.00000 0.00002 0.00002 2.63214 R5 2.04930 0.00000 0.00000 0.00000 0.00000 2.04929 R6 2.81133 0.00000 0.00000 0.00000 0.00000 2.81133 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 3.62427 0.00001 0.00000 -0.00006 -0.00006 3.62421 R9 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R10 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R11 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R12 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R13 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 R19 2.78076 0.00002 0.00000 0.00003 0.00003 2.78079 A1 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A2 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A3 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A4 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A5 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A6 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A7 2.08653 0.00000 0.00000 -0.00006 -0.00006 2.08647 A8 2.11133 0.00000 0.00000 0.00000 0.00000 2.11134 A9 1.67341 0.00001 0.00000 -0.00002 -0.00002 1.67339 A10 2.04577 0.00000 0.00000 0.00003 0.00003 2.04579 A11 1.63226 -0.00001 0.00000 0.00009 0.00009 1.63235 A12 1.66839 0.00000 0.00000 0.00004 0.00004 1.66843 A13 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A14 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A15 2.16629 0.00000 0.00000 0.00001 0.00001 2.16630 A16 2.01143 0.00000 0.00000 0.00001 0.00001 2.01143 A17 2.15279 0.00000 0.00000 -0.00002 -0.00002 2.15277 A18 2.11885 0.00000 0.00000 0.00002 0.00002 2.11887 A19 2.08792 0.00000 0.00000 0.00006 0.00006 2.08798 A20 2.10214 0.00000 0.00000 -0.00002 -0.00002 2.10212 A21 2.02900 0.00000 0.00000 -0.00002 -0.00002 2.02899 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28113 -0.00001 0.00000 -0.00005 -0.00005 2.28108 A29 2.09568 0.00003 0.00000 0.00016 0.00016 2.09584 D1 -0.02244 0.00000 0.00000 0.00011 0.00011 -0.02233 D2 -3.00293 0.00000 0.00000 0.00009 0.00009 -3.00283 D3 2.99118 0.00000 0.00000 0.00013 0.00013 2.99131 D4 0.01070 0.00000 0.00000 0.00011 0.00011 0.01081 D5 -0.49166 0.00000 0.00000 0.00009 0.00009 -0.49157 D6 3.04091 0.00000 0.00000 0.00004 0.00004 3.04095 D7 2.77936 0.00000 0.00000 0.00007 0.00007 2.77944 D8 0.02875 0.00000 0.00000 0.00002 0.00002 0.02877 D9 0.53173 0.00000 0.00000 0.00007 0.00007 0.53181 D10 -2.91655 0.00000 0.00000 -0.00004 -0.00004 -2.91660 D11 -1.16879 0.00000 0.00000 -0.00001 -0.00001 -1.16880 D12 -2.77188 0.00000 0.00000 0.00009 0.00009 -2.77179 D13 0.06302 0.00000 0.00000 -0.00002 -0.00002 0.06300 D14 1.81078 0.00000 0.00000 0.00001 0.00001 1.81079 D15 -0.51145 0.00000 0.00000 -0.00048 -0.00048 -0.51193 D16 2.61821 0.00000 0.00000 -0.00068 -0.00068 2.61753 D17 2.92550 0.00000 0.00000 -0.00036 -0.00036 2.92514 D18 -0.22802 0.00000 0.00000 -0.00057 -0.00057 -0.22859 D19 1.21281 0.00001 0.00000 -0.00046 -0.00046 1.21235 D20 -1.94071 0.00000 0.00000 -0.00066 -0.00066 -1.94137 D21 1.12036 0.00001 0.00000 0.00003 0.00003 1.12039 D22 -0.97758 0.00000 0.00000 0.00008 0.00008 -0.97749 D23 -3.03358 0.00000 0.00000 0.00004 0.00004 -3.03354 D24 0.01226 0.00000 0.00000 0.00066 0.00066 0.01291 D25 3.13775 0.00000 0.00000 0.00072 0.00072 3.13846 D26 -3.11695 0.00001 0.00000 0.00087 0.00087 -3.11607 D27 0.00854 0.00000 0.00000 0.00093 0.00093 0.00947 D28 0.02134 0.00000 0.00000 0.00017 0.00017 0.02151 D29 -3.12235 0.00000 0.00000 0.00016 0.00016 -3.12220 D30 -3.13330 0.00000 0.00000 -0.00006 -0.00006 -3.13335 D31 0.00620 0.00000 0.00000 -0.00007 -0.00007 0.00613 D32 0.47677 0.00000 0.00000 -0.00050 -0.00050 0.47627 D33 -3.03990 0.00000 0.00000 -0.00045 -0.00045 -3.04034 D34 -2.64906 0.00000 0.00000 -0.00055 -0.00055 -2.64962 D35 0.11746 0.00000 0.00000 -0.00051 -0.00051 0.11695 D36 0.00745 0.00000 0.00000 0.00003 0.00003 0.00749 D37 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D38 3.13198 0.00000 0.00000 0.00010 0.00010 3.13208 D39 -0.01991 0.00000 0.00000 0.00006 0.00006 -0.01985 D40 1.84512 -0.00001 0.00000 -0.00020 -0.00020 1.84491 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001456 0.001800 YES RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-1.141609D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3872 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3929 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0844 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4877 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,19) 1.9179 -DE/DX = 0.0 ! ! R9 R(4,5) 1.487 -DE/DX = 0.0 ! ! R10 R(4,13) 1.34 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4794 -DE/DX = 0.0 ! ! R12 R(5,11) 1.3414 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0904 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0796 -DE/DX = 0.0 ! ! R15 R(11,15) 1.08 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0806 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0816 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4263 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7074 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.3791 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.5011 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9561 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.4215 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.9611 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5496 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.9705 -DE/DX = 0.0 ! ! A9 A(2,3,19) 95.8796 -DE/DX = 0.0 ! ! A10 A(4,3,9) 117.2138 -DE/DX = 0.0 ! ! A11 A(4,3,19) 93.5216 -DE/DX = 0.0 ! ! A12 A(9,3,19) 95.5916 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.1692 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.7077 -DE/DX = 0.0 ! ! A15 A(5,4,13) 124.1193 -DE/DX = 0.0 ! ! A16 A(4,5,6) 115.2462 -DE/DX = 0.0 ! ! A17 A(4,5,11) 123.346 -DE/DX = 0.0 ! ! A18 A(6,5,11) 121.4012 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.6292 -DE/DX = 0.0 ! ! A20 A(1,6,10) 120.4439 -DE/DX = 0.0 ! ! A21 A(5,6,10) 116.2534 -DE/DX = 0.0 ! ! A22 A(5,11,12) 123.6918 -DE/DX = 0.0 ! ! A23 A(5,11,15) 123.2968 -DE/DX = 0.0 ! ! A24 A(12,11,15) 113.0091 -DE/DX = 0.0 ! ! A25 A(4,13,14) 123.5073 -DE/DX = 0.0 ! ! A26 A(4,13,16) 123.4155 -DE/DX = 0.0 ! ! A27 A(14,13,16) 113.0771 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6989 -DE/DX = 0.0 ! ! A29 A(3,19,17) 120.0734 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.2858 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -172.055 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 171.382 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.6129 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -28.17 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 174.2316 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 159.2458 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 1.6473 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 30.4661 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -167.1062 -DE/DX = 0.0 ! ! D11 D(1,2,3,19) -66.9668 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) -158.817 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) 3.6108 -DE/DX = 0.0 ! ! D14 D(8,2,3,19) 103.7502 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -29.304 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 150.0125 -DE/DX = 0.0 ! ! D17 D(9,3,4,5) 167.619 -DE/DX = 0.0 ! ! D18 D(9,3,4,13) -13.0645 -DE/DX = 0.0 ! ! D19 D(19,3,4,5) 69.489 -DE/DX = 0.0 ! ! D20 D(19,3,4,13) -111.1945 -DE/DX = 0.0 ! ! D21 D(2,3,19,17) 64.1918 -DE/DX = 0.0 ! ! D22 D(4,3,19,17) -56.0109 -DE/DX = 0.0 ! ! D23 D(9,3,19,17) -173.8113 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 0.7022 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 179.7796 -DE/DX = 0.0 ! ! D26 D(13,4,5,6) -178.5879 -DE/DX = 0.0 ! ! D27 D(13,4,5,11) 0.4895 -DE/DX = 0.0 ! ! D28 D(3,4,13,14) 1.2227 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) -178.8976 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) -179.5246 -DE/DX = 0.0 ! ! D31 D(5,4,13,16) 0.3551 -DE/DX = 0.0 ! ! D32 D(4,5,6,1) 27.317 -DE/DX = 0.0 ! ! D33 D(4,5,6,10) -174.1732 -DE/DX = 0.0 ! ! D34 D(11,5,6,1) -151.7801 -DE/DX = 0.0 ! ! D35 D(11,5,6,10) 6.7298 -DE/DX = 0.0 ! ! D36 D(4,5,11,12) 0.427 -DE/DX = 0.0 ! ! D37 D(4,5,11,15) 179.8368 -DE/DX = 0.0 ! ! D38 D(6,5,11,12) 179.4493 -DE/DX = 0.0 ! ! D39 D(6,5,11,15) -1.1409 -DE/DX = 0.0 ! ! D40 D(18,17,19,3) 105.7174 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124564 -1.312820 1.572903 2 6 0 0.526327 -2.036060 0.552402 3 6 0 0.984501 -1.330429 -0.557655 4 6 0 1.413682 0.085385 -0.401135 5 6 0 0.729655 0.837258 0.684166 6 6 0 -0.264703 0.062595 1.458638 7 1 0 -0.616193 -1.853910 2.381943 8 1 0 0.530518 -3.120420 0.564864 9 1 0 1.303487 -1.851717 -1.462280 10 1 0 -0.846371 0.621558 2.192320 11 6 0 0.992911 2.120877 0.971062 12 1 0 1.716355 2.717827 0.436442 13 6 0 2.362536 0.604239 -1.192356 14 1 0 2.848083 0.050751 -1.983331 15 1 0 0.493767 2.666976 1.757895 16 1 0 2.719722 1.621434 -1.105698 17 16 0 -1.628004 0.022137 -0.425487 18 8 0 -1.979433 1.392936 -0.603698 19 8 0 -0.751951 -0.854777 -1.218529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410021 0.000000 3 C 2.402002 1.392862 0.000000 4 C 2.866706 2.489410 1.487691 0.000000 5 C 2.478383 2.883516 2.511162 1.486972 0.000000 6 C 1.387249 2.418955 2.750720 2.505245 1.479411 7 H 1.090423 2.164659 3.387844 3.953072 3.454871 8 H 2.170874 1.084440 2.161069 3.462705 3.964481 9 H 3.397364 2.167234 1.091715 2.211456 3.488137 10 H 2.155574 3.411241 3.837278 3.481570 2.192011 11 C 3.660770 4.203939 3.774727 2.490623 1.341377 12 H 4.574565 4.901944 4.232283 2.779010 2.138103 13 C 4.184189 3.658828 2.458611 1.339986 2.498386 14 H 4.831435 4.021850 2.722710 2.135896 3.495980 15 H 4.031790 4.855185 4.645625 3.488877 2.134573 16 H 4.886176 4.575755 3.467685 2.135789 2.789070 17 S 2.834785 3.135854 2.944839 3.042441 2.730258 18 O 3.936908 4.401524 4.025386 3.641971 3.050660 19 O 2.897501 2.483067 1.917880 2.498401 2.945910 6 7 8 9 10 6 C 0.000000 7 H 2.156160 0.000000 8 H 3.400410 2.494147 0.000000 9 H 3.828259 4.296885 2.513246 0.000000 10 H 1.090444 2.493367 4.306604 4.908674 0.000000 11 C 2.460864 4.514281 5.277310 4.668952 2.668780 12 H 3.466949 5.488764 5.958845 4.965515 3.747668 13 C 3.771410 5.262217 4.507461 2.688153 4.664055 14 H 4.640768 5.889360 4.681959 2.505325 5.604541 15 H 2.729036 4.696792 5.909199 5.607474 2.483632 16 H 4.232327 5.947267 5.483482 3.767711 4.959203 17 S 2.325973 3.524908 3.938994 3.630413 2.796993 18 O 2.993883 4.616761 5.294882 4.694944 3.113931 19 O 2.871620 3.738996 3.155687 2.297418 3.717845 11 12 13 14 15 11 C 0.000000 12 H 1.079602 0.000000 13 C 2.975977 2.745503 0.000000 14 H 4.056541 3.774838 1.080624 0.000000 15 H 1.080035 1.800985 4.056003 5.136556 0.000000 16 H 2.746681 2.141733 1.081562 1.803818 3.774679 17 S 3.636517 4.381142 4.105038 4.739520 4.032895 18 O 3.441598 4.061536 4.452107 5.197091 3.649249 19 O 4.085752 4.647038 3.439396 3.790139 4.776364 16 17 18 19 16 H 0.000000 17 S 4.682217 0.000000 18 O 4.731413 1.426307 0.000000 19 O 4.265778 1.471516 2.633807 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217967 -1.282273 1.585852 2 6 0 0.393198 -2.055867 0.577790 3 6 0 0.902954 -1.392300 -0.535714 4 6 0 1.419606 -0.004820 -0.390123 5 6 0 0.776718 0.800123 0.682187 6 6 0 -0.270104 0.097962 1.456650 7 1 0 -0.748565 -1.782699 2.396445 8 1 0 0.328778 -3.138138 0.601206 9 1 0 1.194818 -1.942188 -1.432530 10 1 0 -0.820516 0.700224 2.180110 11 6 0 1.118496 2.067524 0.958182 12 1 0 1.882011 2.611960 0.423229 13 6 0 2.404972 0.444750 -1.179112 14 1 0 2.860213 -0.146585 -1.960665 15 1 0 0.649248 2.652299 1.735561 16 1 0 2.825085 1.438233 -1.099924 17 16 0 -1.619748 0.123753 -0.437538 18 8 0 -1.882582 1.512042 -0.632279 19 8 0 -0.795211 -0.815010 -1.214856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953850 1.1016421 0.9365498 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58672 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43332 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21973 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005675 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.339789 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877263 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021880 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.930398 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.345788 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863390 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833273 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856825 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.832229 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.358032 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841049 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.319840 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843402 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838984 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838875 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830060 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612421 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.610826 Mulliken charges: 1 1 C -0.005675 2 C -0.339789 3 C 0.122737 4 C -0.021880 5 C 0.069602 6 C -0.345788 7 H 0.136610 8 H 0.166727 9 H 0.143175 10 H 0.167771 11 C -0.358032 12 H 0.158951 13 C -0.319840 14 H 0.156598 15 H 0.161016 16 H 0.161125 17 S 1.169940 18 O -0.612421 19 O -0.610826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130935 2 C -0.173063 3 C 0.265912 4 C -0.021880 5 C 0.069602 6 C -0.178017 11 C -0.038065 13 C -0.002118 17 S 1.169940 18 O -0.612421 19 O -0.610826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6152 Y= -1.0779 Z= 1.4845 Tot= 1.9350 N-N= 3.495554014462D+02 E-N=-6.274444916952D+02 KE=-3.453930544905D+01 1|1| IMPERIAL COLLEGE-CHWS-111|FTS|RPM6|ZDO|C8H8O2S1|SL7514|07-Mar-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.1245640469,-1.312819841,1.5 72903269|C,0.526327058,-2.0360598095,0.5524017268|C,0.9845005909,-1.33 04287096,-0.5576547815|C,1.4136824992,0.0853852061,-0.4011346521|C,0.7 296548449,0.8372584501,0.6841660725|C,-0.2647031823,0.0625945593,1.458 637559|H,-0.6161927385,-1.8539096491,2.3819425702|H,0.5305179017,-3.12 04203102,0.5648644089|H,1.3034868709,-1.8517165527,-1.4622803655|H,-0. 8463707409,0.621558145,2.1923200943|C,0.9929113169,2.1208773651,0.9710 622745|H,1.7163552158,2.7178274598,0.436441895|C,2.3625359276,0.604239 4626,-1.1923558986|H,2.8480830739,0.0507513799,-1.9833313797|H,0.49376 69212,2.6669761789,1.7578949264|H,2.7197220711,1.6214337611,-1.1056984 66|S,-1.6280035578,0.0221367225,-0.4254874855|O,-1.9794328328,1.392935 9376,-0.6036977353|O,-0.7519511929,-0.8547767557,-1.2185290324||Versio n=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=3.273e-009|RMSF=4.516e- 006|Dipole=0.272855,-0.4138037,0.5778111|PG=C01 [X(C8H8O2S1)]||@ BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 07 18:11:32 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Transition State Optimisation Non Aromatic Xylylene Exo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1245640469,-1.312819841,1.572903269 C,0,0.526327058,-2.0360598095,0.5524017268 C,0,0.9845005909,-1.3304287096,-0.5576547815 C,0,1.4136824992,0.0853852061,-0.4011346521 C,0,0.7296548449,0.8372584501,0.6841660725 C,0,-0.2647031823,0.0625945593,1.458637559 H,0,-0.6161927385,-1.8539096491,2.3819425702 H,0,0.5305179017,-3.1204203102,0.5648644089 H,0,1.3034868709,-1.8517165527,-1.4622803655 H,0,-0.8463707409,0.621558145,2.1923200943 C,0,0.9929113169,2.1208773651,0.9710622745 H,0,1.7163552158,2.7178274598,0.436441895 C,0,2.3625359276,0.6042394626,-1.1923558986 H,0,2.8480830739,0.0507513799,-1.9833313797 H,0,0.4937669212,2.6669761789,1.7578949264 H,0,2.7197220711,1.6214337611,-1.105698466 S,0,-1.6280035578,0.0221367225,-0.4254874855 O,0,-1.9794328328,1.3929359376,-0.6036977353 O,0,-0.7519511929,-0.8547767557,-1.2185290324 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3872 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0844 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4877 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0917 calculate D2E/DX2 analytically ! ! R8 R(3,19) 1.9179 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.487 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.34 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4794 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.3414 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0796 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.08 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0806 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4263 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7074 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.3791 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.5011 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9561 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.4215 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.9611 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5496 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.9705 calculate D2E/DX2 analytically ! ! A9 A(2,3,19) 95.8796 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 117.2138 calculate D2E/DX2 analytically ! ! A11 A(4,3,19) 93.5216 calculate D2E/DX2 analytically ! ! A12 A(9,3,19) 95.5916 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.1692 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.7077 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 124.1193 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 115.2462 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 123.346 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 121.4012 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.6292 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 120.4439 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 116.2534 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 123.6918 calculate D2E/DX2 analytically ! ! A23 A(5,11,15) 123.2968 calculate D2E/DX2 analytically ! ! A24 A(12,11,15) 113.0091 calculate D2E/DX2 analytically ! ! A25 A(4,13,14) 123.5073 calculate D2E/DX2 analytically ! ! A26 A(4,13,16) 123.4155 calculate D2E/DX2 analytically ! ! A27 A(14,13,16) 113.0771 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.6989 calculate D2E/DX2 analytically ! ! A29 A(3,19,17) 120.0734 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.2858 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -172.055 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 171.382 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.6129 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -28.17 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 174.2316 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 159.2458 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 1.6473 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 30.4661 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -167.1062 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,19) -66.9668 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,4) -158.817 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,9) 3.6108 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,19) 103.7502 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -29.304 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) 150.0125 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,5) 167.619 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,13) -13.0645 calculate D2E/DX2 analytically ! ! D19 D(19,3,4,5) 69.489 calculate D2E/DX2 analytically ! ! D20 D(19,3,4,13) -111.1945 calculate D2E/DX2 analytically ! ! D21 D(2,3,19,17) 64.1918 calculate D2E/DX2 analytically ! ! D22 D(4,3,19,17) -56.0109 calculate D2E/DX2 analytically ! ! D23 D(9,3,19,17) -173.8113 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) 0.7022 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,11) 179.7796 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,6) -178.5879 calculate D2E/DX2 analytically ! ! D27 D(13,4,5,11) 0.4895 calculate D2E/DX2 analytically ! ! D28 D(3,4,13,14) 1.2227 calculate D2E/DX2 analytically ! ! D29 D(3,4,13,16) -178.8976 calculate D2E/DX2 analytically ! ! D30 D(5,4,13,14) -179.5246 calculate D2E/DX2 analytically ! ! D31 D(5,4,13,16) 0.3551 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,1) 27.317 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,10) -174.1732 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,1) -151.7801 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,10) 6.7298 calculate D2E/DX2 analytically ! ! D36 D(4,5,11,12) 0.427 calculate D2E/DX2 analytically ! ! D37 D(4,5,11,15) 179.8368 calculate D2E/DX2 analytically ! ! D38 D(6,5,11,12) 179.4493 calculate D2E/DX2 analytically ! ! D39 D(6,5,11,15) -1.1409 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,3) 105.7174 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124564 -1.312820 1.572903 2 6 0 0.526327 -2.036060 0.552402 3 6 0 0.984501 -1.330429 -0.557655 4 6 0 1.413682 0.085385 -0.401135 5 6 0 0.729655 0.837258 0.684166 6 6 0 -0.264703 0.062595 1.458638 7 1 0 -0.616193 -1.853910 2.381943 8 1 0 0.530518 -3.120420 0.564864 9 1 0 1.303487 -1.851717 -1.462280 10 1 0 -0.846371 0.621558 2.192320 11 6 0 0.992911 2.120877 0.971062 12 1 0 1.716355 2.717827 0.436442 13 6 0 2.362536 0.604239 -1.192356 14 1 0 2.848083 0.050751 -1.983331 15 1 0 0.493767 2.666976 1.757895 16 1 0 2.719722 1.621434 -1.105698 17 16 0 -1.628004 0.022137 -0.425487 18 8 0 -1.979433 1.392936 -0.603698 19 8 0 -0.751951 -0.854777 -1.218529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410021 0.000000 3 C 2.402002 1.392862 0.000000 4 C 2.866706 2.489410 1.487691 0.000000 5 C 2.478383 2.883516 2.511162 1.486972 0.000000 6 C 1.387249 2.418955 2.750720 2.505245 1.479411 7 H 1.090423 2.164659 3.387844 3.953072 3.454871 8 H 2.170874 1.084440 2.161069 3.462705 3.964481 9 H 3.397364 2.167234 1.091715 2.211456 3.488137 10 H 2.155574 3.411241 3.837278 3.481570 2.192011 11 C 3.660770 4.203939 3.774727 2.490623 1.341377 12 H 4.574565 4.901944 4.232283 2.779010 2.138103 13 C 4.184189 3.658828 2.458611 1.339986 2.498386 14 H 4.831435 4.021850 2.722710 2.135896 3.495980 15 H 4.031790 4.855185 4.645625 3.488877 2.134573 16 H 4.886176 4.575755 3.467685 2.135789 2.789070 17 S 2.834785 3.135854 2.944839 3.042441 2.730258 18 O 3.936908 4.401524 4.025386 3.641971 3.050660 19 O 2.897501 2.483067 1.917880 2.498401 2.945910 6 7 8 9 10 6 C 0.000000 7 H 2.156160 0.000000 8 H 3.400410 2.494147 0.000000 9 H 3.828259 4.296885 2.513246 0.000000 10 H 1.090444 2.493367 4.306604 4.908674 0.000000 11 C 2.460864 4.514281 5.277310 4.668952 2.668780 12 H 3.466949 5.488764 5.958845 4.965515 3.747668 13 C 3.771410 5.262217 4.507461 2.688153 4.664055 14 H 4.640768 5.889360 4.681959 2.505325 5.604541 15 H 2.729036 4.696792 5.909199 5.607474 2.483632 16 H 4.232327 5.947267 5.483482 3.767711 4.959203 17 S 2.325973 3.524908 3.938994 3.630413 2.796993 18 O 2.993883 4.616761 5.294882 4.694944 3.113931 19 O 2.871620 3.738996 3.155687 2.297418 3.717845 11 12 13 14 15 11 C 0.000000 12 H 1.079602 0.000000 13 C 2.975977 2.745503 0.000000 14 H 4.056541 3.774838 1.080624 0.000000 15 H 1.080035 1.800985 4.056003 5.136556 0.000000 16 H 2.746681 2.141733 1.081562 1.803818 3.774679 17 S 3.636517 4.381142 4.105038 4.739520 4.032895 18 O 3.441598 4.061536 4.452107 5.197091 3.649249 19 O 4.085752 4.647038 3.439396 3.790139 4.776364 16 17 18 19 16 H 0.000000 17 S 4.682217 0.000000 18 O 4.731413 1.426307 0.000000 19 O 4.265778 1.471516 2.633807 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217967 -1.282273 1.585852 2 6 0 0.393198 -2.055867 0.577790 3 6 0 0.902954 -1.392300 -0.535714 4 6 0 1.419606 -0.004820 -0.390123 5 6 0 0.776718 0.800123 0.682187 6 6 0 -0.270104 0.097962 1.456650 7 1 0 -0.748565 -1.782699 2.396445 8 1 0 0.328778 -3.138138 0.601206 9 1 0 1.194818 -1.942188 -1.432530 10 1 0 -0.820516 0.700224 2.180110 11 6 0 1.118496 2.067524 0.958182 12 1 0 1.882011 2.611960 0.423229 13 6 0 2.404972 0.444750 -1.179112 14 1 0 2.860213 -0.146585 -1.960665 15 1 0 0.649248 2.652299 1.735561 16 1 0 2.825085 1.438233 -1.099924 17 16 0 -1.619748 0.123753 -0.437538 18 8 0 -1.882582 1.512042 -0.632279 19 8 0 -0.795211 -0.815010 -1.214856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953850 1.1016421 0.9365498 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5554014462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Transition State Optimisation Non Aromatic Xylylene Exo.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) = 0.953541247316E-02 A.U. after 2 cycles NFock= 1 Conv=0.60D-09 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58672 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43332 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21973 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005675 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.339789 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877263 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021880 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.930398 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.345788 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863390 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833273 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856825 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.832229 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.358032 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841049 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.319840 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843402 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838984 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838875 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830060 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612421 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.610826 Mulliken charges: 1 1 C -0.005675 2 C -0.339789 3 C 0.122737 4 C -0.021880 5 C 0.069602 6 C -0.345788 7 H 0.136610 8 H 0.166727 9 H 0.143175 10 H 0.167771 11 C -0.358032 12 H 0.158951 13 C -0.319840 14 H 0.156598 15 H 0.161016 16 H 0.161125 17 S 1.169940 18 O -0.612421 19 O -0.610826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130935 2 C -0.173063 3 C 0.265912 4 C -0.021880 5 C 0.069602 6 C -0.178017 11 C -0.038065 13 C -0.002118 17 S 1.169940 18 O -0.612421 19 O -0.610826 APT charges: 1 1 C 0.315954 2 C -0.749234 3 C 0.317559 4 C -0.021363 5 C 0.124562 6 C -0.604703 7 H 0.156105 8 H 0.217135 9 H 0.142618 10 H 0.180115 11 C -0.441919 12 H 0.158402 13 C -0.384155 14 H 0.211952 15 H 0.213623 16 H 0.162697 17 S 1.197194 18 O -0.678049 19 O -0.518491 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472059 2 C -0.532099 3 C 0.460177 4 C -0.021363 5 C 0.124562 6 C -0.424588 11 C -0.069894 13 C -0.009505 17 S 1.197194 18 O -0.678049 19 O -0.518491 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6152 Y= -1.0779 Z= 1.4845 Tot= 1.9350 N-N= 3.495554014462D+02 E-N=-6.274444916984D+02 KE=-3.453930544946D+01 Exact polarizability: 93.820 -11.173 130.090 -19.069 6.238 92.235 Approx polarizability: 69.717 -17.877 123.317 -17.774 5.520 75.238 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -482.8339 -1.6820 -1.3970 -0.0453 0.0462 0.3991 Low frequencies --- 1.9307 53.3870 97.5677 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.8987380 14.0373999 46.6116573 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -482.8339 53.3870 97.5677 Red. masses -- 9.3139 4.0847 6.4759 Frc consts -- 1.2793 0.0069 0.0363 IR Inten -- 36.8284 0.2384 1.9928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.05 -0.04 0.01 0.03 -0.07 0.11 -0.02 2 6 0.07 -0.02 -0.07 0.02 0.01 0.07 -0.05 0.06 0.03 3 6 0.45 -0.19 0.25 0.02 0.00 0.06 0.02 0.01 0.03 4 6 0.02 -0.04 0.02 -0.07 0.04 -0.02 0.06 0.00 0.00 5 6 0.01 -0.02 0.00 0.01 -0.01 0.07 0.11 0.02 0.01 6 6 0.24 -0.05 0.29 -0.05 0.01 0.01 -0.02 0.11 -0.07 7 1 -0.22 -0.06 -0.16 -0.07 0.02 0.01 -0.13 0.16 -0.03 8 1 -0.28 -0.01 -0.07 0.07 0.01 0.10 -0.07 0.07 0.07 9 1 0.31 -0.08 0.14 0.06 -0.03 0.08 0.03 -0.03 0.06 10 1 0.11 0.02 0.13 -0.08 0.02 -0.03 -0.04 0.16 -0.13 11 6 -0.01 0.00 -0.02 0.15 -0.08 0.21 0.32 -0.06 0.14 12 1 -0.05 0.01 -0.06 0.21 -0.10 0.28 0.45 -0.16 0.24 13 6 -0.02 0.02 -0.01 -0.25 0.14 -0.19 0.07 -0.05 -0.02 14 1 0.03 0.00 0.03 -0.32 0.17 -0.25 0.04 -0.07 -0.01 15 1 0.01 -0.01 0.00 0.21 -0.12 0.28 0.38 -0.05 0.17 16 1 -0.11 0.06 -0.09 -0.35 0.19 -0.28 0.10 -0.06 -0.04 17 16 -0.07 0.02 -0.13 0.02 -0.01 -0.04 -0.03 -0.06 -0.05 18 8 -0.04 0.01 0.01 0.13 0.00 -0.14 -0.41 -0.12 0.07 19 8 -0.36 0.13 -0.14 0.00 -0.09 0.02 0.10 0.09 -0.08 4 5 6 A A A Frequencies -- 146.6865 181.2539 222.1801 Red. masses -- 6.8157 10.3153 5.5498 Frc consts -- 0.0864 0.1997 0.1614 IR Inten -- 5.2180 0.3203 14.9010 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 -0.04 -0.12 0.16 -0.09 0.03 0.02 0.09 2 6 0.08 0.05 -0.10 -0.03 0.12 -0.01 -0.22 0.05 -0.09 3 6 -0.04 0.09 -0.12 0.04 0.06 0.00 -0.22 0.10 -0.07 4 6 0.01 0.07 -0.03 0.01 0.07 -0.04 -0.08 0.05 0.04 5 6 0.04 0.04 0.01 -0.02 0.10 -0.08 0.06 0.05 0.12 6 6 0.06 0.01 0.00 -0.11 0.14 -0.15 0.22 0.03 0.28 7 1 0.18 -0.04 -0.03 -0.20 0.18 -0.12 0.07 0.00 0.10 8 1 0.10 0.04 -0.13 -0.04 0.12 0.03 -0.38 0.06 -0.21 9 1 -0.12 0.16 -0.19 0.07 0.04 0.02 -0.19 0.12 -0.08 10 1 0.07 -0.03 0.04 -0.18 0.20 -0.24 0.30 0.02 0.34 11 6 0.14 -0.02 0.13 0.12 0.04 0.03 0.03 0.10 -0.01 12 1 0.16 -0.01 0.17 0.23 -0.02 0.13 -0.11 0.12 -0.20 13 6 0.20 0.00 0.17 0.11 0.03 0.06 -0.06 0.00 0.04 14 1 0.24 0.01 0.18 0.18 0.00 0.12 -0.17 0.02 -0.03 15 1 0.21 -0.07 0.21 0.11 0.05 0.02 0.15 0.11 0.04 16 1 0.32 -0.06 0.32 0.13 0.02 0.09 0.07 -0.06 0.13 17 16 -0.14 -0.01 0.08 -0.14 -0.21 -0.03 0.05 -0.10 -0.05 18 8 0.00 -0.03 -0.33 0.39 -0.03 0.39 0.05 -0.11 -0.04 19 8 -0.25 -0.14 0.13 -0.14 -0.14 -0.12 0.04 -0.03 -0.16 7 8 9 A A A Frequencies -- 252.8474 296.5359 327.8678 Red. masses -- 4.6269 11.4246 3.0716 Frc consts -- 0.1743 0.5919 0.1945 IR Inten -- 13.9158 40.5938 16.3039 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.16 -0.13 0.01 -0.11 -0.02 0.04 -0.03 2 6 0.18 0.01 0.12 -0.07 0.00 -0.07 -0.02 0.03 -0.03 3 6 -0.13 0.00 -0.03 -0.01 0.00 -0.05 0.03 0.03 0.01 4 6 -0.13 0.01 -0.05 -0.03 0.01 -0.02 0.01 0.05 -0.02 5 6 -0.10 0.01 -0.03 0.02 0.02 0.01 0.02 0.06 -0.02 6 6 -0.02 -0.02 0.03 0.03 0.02 0.01 0.01 0.03 -0.04 7 1 0.47 -0.01 0.30 -0.29 0.01 -0.22 -0.05 0.05 -0.04 8 1 0.38 0.01 0.24 -0.13 0.00 -0.10 -0.06 0.03 -0.04 9 1 -0.21 -0.01 -0.05 0.11 0.00 -0.01 0.04 0.03 0.02 10 1 -0.10 -0.04 -0.03 0.02 0.02 0.00 0.00 0.03 -0.04 11 6 0.00 -0.04 0.10 0.04 0.03 -0.06 -0.16 0.06 0.20 12 1 -0.01 -0.02 0.12 0.01 0.01 -0.12 -0.19 0.27 0.37 13 6 0.00 -0.11 0.05 0.00 0.15 0.10 0.04 -0.19 -0.12 14 1 0.02 -0.18 0.11 0.11 0.27 0.07 -0.10 -0.40 -0.06 15 1 0.07 -0.11 0.20 0.10 0.06 -0.04 -0.32 -0.15 0.26 16 1 0.11 -0.16 0.08 -0.05 0.16 0.27 0.21 -0.25 -0.31 17 16 -0.01 0.05 -0.17 0.27 0.12 -0.13 0.09 0.00 0.06 18 8 -0.02 0.07 0.10 -0.20 0.04 0.21 -0.02 -0.03 -0.01 19 8 -0.04 -0.03 -0.08 -0.21 -0.50 0.21 -0.08 -0.03 -0.07 10 11 12 A A A Frequencies -- 335.0031 401.4674 427.4355 Red. masses -- 7.2722 2.5834 3.0209 Frc consts -- 0.4809 0.2453 0.3252 IR Inten -- 72.0373 0.0320 2.6787 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.06 -0.08 -0.06 -0.12 0.06 0.00 0.01 2 6 -0.01 0.02 0.03 0.16 -0.02 0.00 0.05 -0.01 0.03 3 6 0.01 -0.09 -0.01 0.02 0.06 0.00 -0.05 0.02 -0.01 4 6 -0.15 -0.04 -0.07 -0.11 0.08 0.06 0.14 -0.07 0.18 5 6 -0.16 0.00 -0.11 -0.06 0.07 0.11 0.17 -0.04 0.16 6 6 -0.15 0.03 -0.06 -0.04 -0.03 0.05 -0.05 0.01 -0.10 7 1 0.19 0.05 0.16 -0.27 -0.14 -0.28 0.11 0.02 0.05 8 1 0.00 0.02 0.12 0.40 -0.03 0.05 0.10 -0.02 0.05 9 1 -0.01 -0.11 0.01 0.07 0.12 -0.03 -0.16 0.08 -0.08 10 1 -0.15 0.05 -0.07 -0.09 -0.11 0.07 -0.17 0.00 -0.19 11 6 0.08 -0.08 -0.06 0.10 0.07 -0.07 -0.01 0.05 -0.04 12 1 0.17 -0.21 -0.08 0.07 -0.10 -0.30 0.17 -0.05 0.12 13 6 -0.03 0.11 0.16 -0.06 -0.13 0.02 -0.06 0.02 -0.01 14 1 0.26 0.23 0.25 -0.21 -0.30 0.05 -0.38 0.19 -0.32 15 1 0.24 -0.02 -0.02 0.32 0.24 -0.07 -0.36 0.24 -0.39 16 1 -0.21 0.19 0.31 0.15 -0.21 -0.11 0.09 -0.05 0.14 17 16 0.21 -0.01 0.19 0.02 0.00 0.02 0.00 0.01 0.00 18 8 -0.01 -0.08 -0.07 0.00 -0.01 -0.01 -0.02 0.01 0.00 19 8 -0.16 0.08 -0.30 -0.01 0.01 -0.02 -0.12 -0.02 -0.12 13 14 15 A A A Frequencies -- 455.3209 490.9920 550.0981 Red. masses -- 2.7433 3.6157 3.3724 Frc consts -- 0.3351 0.5136 0.6013 IR Inten -- 7.1868 3.2497 3.2742 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 -0.02 0.00 0.05 -0.15 -0.04 -0.17 0.09 2 6 -0.11 -0.10 -0.12 0.06 -0.17 0.05 -0.06 -0.12 0.10 3 6 0.08 -0.04 0.03 -0.07 -0.17 -0.01 -0.08 0.10 0.17 4 6 -0.02 0.00 0.13 -0.12 -0.12 -0.01 0.07 0.10 -0.01 5 6 -0.09 0.13 -0.01 0.12 0.11 -0.04 0.06 0.06 -0.01 6 6 -0.05 0.00 -0.08 0.16 0.06 -0.09 0.06 -0.14 -0.14 7 1 0.42 0.03 0.17 -0.21 0.17 -0.21 -0.08 -0.03 0.13 8 1 -0.42 -0.08 -0.26 0.19 -0.16 0.26 0.00 -0.13 -0.07 9 1 0.16 0.07 -0.01 -0.09 -0.14 -0.03 -0.10 0.10 0.16 10 1 -0.08 -0.10 -0.02 0.16 0.03 -0.05 0.02 -0.13 -0.17 11 6 0.07 0.09 0.01 -0.01 0.14 0.08 0.05 0.07 -0.02 12 1 0.26 -0.07 0.12 -0.18 0.39 0.10 -0.23 0.20 -0.30 13 6 -0.08 -0.06 0.03 -0.10 0.01 0.12 0.07 0.06 -0.04 14 1 0.01 -0.21 0.20 0.06 0.19 0.08 0.31 -0.09 0.21 15 1 0.04 0.21 -0.10 -0.04 -0.09 0.24 0.34 -0.04 0.24 16 1 -0.22 0.02 -0.24 -0.23 0.06 0.32 -0.15 0.18 -0.31 17 16 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 0.01 0.00 18 8 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 19 8 0.02 -0.01 0.05 0.03 0.03 -0.01 -0.06 -0.02 -0.08 16 17 18 A A A Frequencies -- 596.8318 603.7234 720.9673 Red. masses -- 1.1844 1.4058 3.5496 Frc consts -- 0.2486 0.3019 1.0871 IR Inten -- 5.4584 5.3242 5.5959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 0.01 0.05 -0.03 -0.02 0.02 -0.07 2 6 0.02 -0.02 0.02 0.04 0.05 -0.02 0.04 -0.05 0.02 3 6 -0.05 0.02 0.00 -0.02 0.00 -0.07 -0.07 0.03 0.02 4 6 0.00 0.01 -0.01 0.05 -0.06 0.07 0.24 -0.09 0.20 5 6 -0.02 0.02 -0.04 0.04 -0.05 0.06 -0.22 0.08 -0.20 6 6 0.06 -0.02 0.04 -0.03 0.05 0.03 0.02 0.03 0.07 7 1 -0.11 -0.02 -0.05 -0.01 0.00 -0.07 -0.06 0.02 -0.09 8 1 0.13 -0.02 0.04 0.03 0.05 0.02 0.10 -0.05 0.05 9 1 -0.09 0.02 -0.01 -0.13 0.04 -0.13 -0.32 0.15 -0.14 10 1 0.15 -0.03 0.12 -0.08 0.05 -0.02 0.27 -0.03 0.31 11 6 0.01 0.00 0.00 -0.02 -0.02 0.00 0.01 -0.03 0.01 12 1 0.43 -0.19 0.42 -0.21 0.07 -0.19 -0.03 -0.02 -0.03 13 6 0.01 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.03 -0.03 14 1 0.24 -0.09 0.20 0.37 -0.21 0.38 -0.30 0.16 -0.31 15 1 -0.39 0.18 -0.36 0.12 -0.09 0.13 0.30 -0.17 0.30 16 1 -0.20 0.12 -0.20 -0.48 0.21 -0.43 0.06 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 19 20 21 A A A Frequencies -- 779.3200 823.6057 840.7448 Red. masses -- 1.4029 5.1097 2.8439 Frc consts -- 0.5020 2.0422 1.1844 IR Inten -- 112.2424 0.7729 1.6241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.14 -0.15 0.23 0.04 0.03 -0.01 2 6 -0.06 0.01 -0.02 0.00 0.30 -0.04 0.06 0.05 0.02 3 6 0.03 0.00 -0.01 0.08 -0.03 -0.18 0.01 0.15 0.07 4 6 0.01 0.00 0.02 0.02 -0.14 0.10 -0.09 0.04 0.10 5 6 0.01 -0.02 0.01 0.00 0.12 -0.12 0.04 -0.10 -0.09 6 6 0.00 0.02 0.00 0.09 -0.17 -0.09 0.12 0.01 -0.11 7 1 0.35 0.04 0.23 -0.13 -0.26 0.14 -0.22 0.12 -0.13 8 1 0.44 -0.01 0.22 0.25 0.26 -0.07 -0.30 0.07 -0.31 9 1 0.49 -0.13 0.21 0.19 -0.15 -0.06 0.17 0.21 0.08 10 1 0.37 -0.03 0.33 -0.05 -0.03 -0.30 0.28 0.10 -0.06 11 6 0.00 -0.01 0.00 0.06 0.12 0.00 0.00 -0.15 -0.07 12 1 -0.05 0.02 -0.03 0.07 0.26 0.17 -0.05 0.04 0.09 13 6 0.00 0.00 0.01 -0.10 -0.08 0.06 -0.12 -0.01 0.12 14 1 -0.01 -0.02 0.01 -0.07 0.08 -0.03 -0.29 -0.25 0.18 15 1 0.00 -0.02 0.01 0.03 -0.04 0.11 -0.21 -0.39 0.01 16 1 -0.03 0.01 -0.05 -0.27 0.00 0.16 0.01 -0.07 -0.04 17 16 -0.03 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 18 8 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 19 8 0.02 -0.07 -0.08 0.00 0.01 0.03 0.03 -0.04 -0.03 22 23 24 A A A Frequencies -- 856.1263 916.8264 947.1521 Red. masses -- 2.6352 1.4186 1.5576 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6264 2.7876 7.9030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.04 -0.07 -0.02 -0.03 -0.02 0.00 0.04 2 6 -0.09 -0.02 -0.07 0.08 0.04 0.05 -0.02 0.01 0.02 3 6 -0.02 0.06 0.04 0.03 0.00 0.01 0.03 -0.12 -0.07 4 6 -0.01 0.03 0.05 -0.02 -0.01 -0.02 0.00 0.04 0.00 5 6 0.03 -0.04 -0.03 0.03 0.00 0.03 0.00 0.00 0.01 6 6 0.03 0.00 -0.05 -0.07 -0.01 -0.06 0.03 -0.02 -0.05 7 1 0.38 0.10 0.27 0.28 -0.01 0.21 -0.06 0.08 0.06 8 1 0.68 -0.04 0.28 -0.35 0.05 -0.21 -0.06 0.01 0.19 9 1 -0.06 0.17 -0.04 -0.26 0.04 -0.10 -0.29 -0.09 -0.18 10 1 0.03 0.06 -0.10 0.56 -0.07 0.48 0.18 0.02 0.04 11 6 0.00 -0.05 -0.03 0.01 0.02 0.01 -0.02 0.00 0.03 12 1 -0.05 0.04 0.01 -0.05 0.03 -0.06 0.01 -0.14 -0.09 13 6 -0.03 0.01 0.03 -0.01 -0.03 -0.01 0.01 0.13 0.06 14 1 -0.09 -0.11 0.08 0.09 0.07 -0.01 -0.36 -0.39 0.17 15 1 -0.06 -0.15 0.02 0.01 0.07 -0.02 0.08 0.14 -0.03 16 1 0.02 -0.01 -0.08 -0.09 0.00 0.12 0.42 -0.06 -0.45 17 16 0.05 -0.01 -0.05 0.01 0.00 -0.02 0.00 0.00 0.00 18 8 0.04 -0.14 0.01 0.01 -0.04 0.01 0.00 0.01 0.00 19 8 -0.10 0.15 0.13 -0.02 0.03 0.02 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 949.8972 980.5346 989.3743 Red. masses -- 1.5537 1.5751 1.5624 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4814 2.6694 47.8326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 2 6 0.02 -0.03 0.00 0.03 0.00 0.01 0.10 -0.01 0.05 3 6 0.01 -0.03 0.00 0.04 0.02 0.03 -0.12 -0.01 -0.06 4 6 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 -0.01 0.01 5 6 0.03 0.02 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 6 6 -0.08 0.01 0.10 0.11 0.00 0.03 0.03 0.00 0.02 7 1 0.23 -0.15 0.10 0.52 0.09 0.39 0.24 0.01 0.14 8 1 -0.06 -0.03 -0.04 -0.05 0.00 -0.08 -0.39 0.01 -0.15 9 1 -0.16 0.02 -0.09 -0.31 0.15 -0.18 0.62 -0.27 0.35 10 1 -0.19 -0.03 0.02 -0.31 0.12 -0.39 -0.16 0.01 -0.14 11 6 0.11 0.03 -0.10 -0.04 -0.01 0.02 -0.01 0.01 0.00 12 1 -0.04 0.56 0.33 0.07 -0.21 -0.04 0.03 -0.05 0.00 13 6 0.01 0.05 0.01 -0.02 -0.02 0.00 0.02 0.04 0.02 14 1 -0.10 -0.12 0.06 0.03 0.03 0.00 -0.11 -0.08 0.01 15 1 -0.30 -0.45 0.08 0.11 0.11 0.01 0.07 0.02 0.03 16 1 0.15 -0.02 -0.13 -0.03 -0.02 0.11 0.07 0.02 -0.20 17 16 0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.01 18 8 0.00 0.02 0.00 -0.01 0.05 -0.01 0.01 -0.05 0.00 19 8 0.01 -0.02 -0.01 0.04 -0.04 -0.03 -0.04 0.04 0.02 28 29 30 A A A Frequencies -- 1028.5603 1039.6182 1138.6176 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1738 IR Inten -- 34.0693 102.9069 7.8815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.11 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.12 -0.02 3 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 4 6 0.02 -0.01 0.02 -0.04 0.02 -0.03 -0.01 0.02 0.01 5 6 -0.04 0.02 -0.04 -0.01 0.00 -0.01 0.03 0.00 -0.04 6 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.05 0.04 7 1 0.03 0.01 0.02 0.02 0.00 0.01 -0.11 0.05 0.10 8 1 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.08 -0.12 -0.23 9 1 0.04 -0.01 0.02 -0.06 0.01 -0.02 0.33 0.47 -0.25 10 1 -0.06 0.01 -0.06 -0.03 0.01 -0.03 0.27 0.59 -0.16 11 6 0.11 -0.05 0.11 0.04 -0.02 0.03 -0.01 0.01 0.02 12 1 -0.45 0.20 -0.43 -0.15 0.07 -0.15 0.00 -0.02 -0.02 13 6 -0.04 0.02 -0.04 0.11 -0.06 0.11 0.00 0.00 0.00 14 1 0.14 -0.08 0.14 -0.44 0.23 -0.43 0.02 0.03 -0.01 15 1 -0.44 0.22 -0.43 -0.16 0.07 -0.15 0.06 0.09 -0.01 16 1 0.16 -0.08 0.14 -0.45 0.22 -0.42 0.00 0.00 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 31 32 33 A A A Frequencies -- 1146.1862 1168.0780 1182.6675 Red. masses -- 1.4809 9.6175 1.0942 Frc consts -- 1.1463 7.7314 0.9017 IR Inten -- 31.9630 180.9365 7.8252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 0.02 2 6 0.00 -0.02 0.03 -0.03 -0.02 0.00 0.01 -0.02 0.00 3 6 0.02 -0.04 -0.08 0.09 0.00 0.02 0.01 0.00 -0.03 4 6 0.00 0.09 0.04 -0.01 -0.04 -0.03 0.00 -0.03 -0.01 5 6 -0.06 0.00 0.06 0.01 0.00 -0.02 -0.04 0.00 0.04 6 6 0.05 -0.04 -0.03 -0.01 0.05 0.04 0.01 0.02 0.00 7 1 -0.14 0.45 0.20 -0.02 -0.03 0.00 -0.21 0.62 0.26 8 1 -0.28 0.01 0.47 0.31 -0.05 -0.52 0.28 -0.05 -0.56 9 1 0.20 0.34 -0.24 -0.24 -0.09 -0.03 -0.07 -0.20 0.07 10 1 -0.07 -0.23 0.05 -0.02 0.24 -0.15 -0.09 -0.17 0.09 11 6 0.03 -0.03 -0.04 0.00 0.01 0.03 0.01 0.00 -0.01 12 1 -0.01 0.08 0.05 -0.03 0.00 -0.03 -0.01 0.04 0.03 13 6 0.02 -0.04 -0.04 -0.01 0.01 0.02 0.00 0.01 0.00 14 1 0.15 0.16 -0.08 -0.09 -0.07 0.02 0.00 -0.01 0.00 15 1 -0.12 -0.18 0.02 0.00 0.10 -0.06 -0.03 -0.05 0.01 16 1 -0.07 0.02 0.07 0.01 -0.01 0.00 0.03 0.00 -0.03 17 16 -0.01 0.03 0.00 -0.12 0.32 0.03 0.01 -0.01 0.00 18 8 0.01 -0.04 0.01 0.10 -0.49 0.07 0.00 0.02 0.00 19 8 0.00 -0.01 -0.01 0.12 -0.15 -0.13 -0.01 0.01 0.01 34 35 36 A A A Frequencies -- 1243.9551 1305.8648 1328.8544 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6718 15.7661 19.1436 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.02 -0.04 -0.02 0.02 0.01 -0.03 2 6 0.00 -0.02 -0.01 0.02 -0.01 -0.05 -0.01 0.04 0.01 3 6 0.01 -0.02 -0.04 0.02 0.09 0.00 -0.01 0.01 0.04 4 6 0.01 0.11 0.06 0.02 -0.05 -0.04 -0.02 -0.08 -0.02 5 6 -0.08 0.00 0.08 0.03 -0.02 -0.04 -0.06 -0.03 0.05 6 6 0.03 -0.01 -0.02 -0.05 -0.05 0.05 0.02 -0.03 -0.02 7 1 0.02 -0.04 -0.02 -0.13 0.39 0.15 0.02 0.01 -0.03 8 1 -0.02 -0.02 0.02 -0.19 0.01 0.40 0.02 0.03 -0.02 9 1 -0.25 -0.55 0.21 -0.07 -0.14 0.10 0.06 0.16 -0.04 10 1 0.30 0.56 -0.27 0.05 0.17 -0.06 0.09 0.11 -0.08 11 6 0.02 -0.02 -0.03 -0.01 0.00 0.01 0.00 -0.03 -0.02 12 1 -0.01 0.08 0.06 -0.06 0.26 0.19 -0.10 0.41 0.31 13 6 0.01 -0.03 -0.03 0.00 0.01 0.00 -0.02 0.00 0.02 14 1 0.11 0.11 -0.05 -0.24 -0.30 0.09 0.25 0.34 -0.09 15 1 -0.08 -0.13 0.02 0.24 0.31 -0.09 0.25 0.32 -0.11 16 1 -0.07 0.02 0.08 -0.19 0.07 0.23 0.32 -0.12 -0.40 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5218 1371.1358 1433.9742 Red. masses -- 1.3759 2.4256 4.2645 Frc consts -- 1.4654 2.6867 5.1665 IR Inten -- 4.7587 26.3482 10.1325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.01 -0.02 0.00 0.04 -0.11 -0.02 0.19 2 6 -0.02 0.00 0.05 0.01 -0.05 -0.02 0.04 -0.21 -0.04 3 6 -0.02 -0.08 -0.01 0.01 -0.03 -0.06 0.12 0.23 -0.12 4 6 0.03 0.06 0.00 -0.02 0.19 0.12 0.00 -0.12 -0.05 5 6 -0.05 -0.03 0.04 0.15 -0.03 -0.17 -0.09 0.00 0.09 6 6 0.05 0.03 -0.04 -0.04 0.04 0.04 0.11 0.25 -0.11 7 1 0.09 -0.26 -0.11 -0.03 0.00 0.04 0.05 -0.47 -0.03 8 1 0.13 -0.02 -0.27 0.00 -0.04 -0.03 -0.19 -0.15 0.34 9 1 0.08 0.13 -0.09 -0.17 -0.35 0.10 -0.09 -0.31 0.10 10 1 -0.05 -0.13 0.04 -0.22 -0.33 0.18 -0.17 -0.31 0.20 11 6 -0.01 -0.05 -0.02 -0.04 -0.07 0.01 -0.01 -0.03 -0.01 12 1 -0.09 0.34 0.27 -0.07 0.15 0.14 -0.04 0.07 0.08 13 6 0.04 0.01 -0.04 -0.05 -0.06 0.02 -0.02 0.00 0.02 14 1 -0.23 -0.33 0.07 0.26 0.36 -0.07 0.00 0.01 0.00 15 1 0.24 0.27 -0.11 0.31 0.36 -0.13 0.01 0.01 -0.01 16 1 -0.28 0.12 0.36 0.08 -0.07 -0.12 0.06 -0.04 -0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 40 41 42 A A A Frequencies -- 1491.2137 1600.3887 1761.1684 Red. masses -- 9.7061 8.6316 9.9172 Frc consts -- 12.7167 13.0255 18.1235 IR Inten -- 233.3272 50.8413 3.2485 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.41 -0.25 -0.02 0.46 -0.01 0.00 -0.02 -0.01 2 6 -0.26 0.06 0.51 -0.13 -0.21 0.28 -0.01 0.00 0.02 3 6 0.21 0.11 -0.22 0.16 0.22 -0.26 0.00 -0.02 -0.01 4 6 -0.03 -0.01 0.01 0.01 -0.03 -0.02 0.17 0.01 -0.17 5 6 0.02 -0.02 -0.07 0.02 -0.01 -0.03 0.15 0.63 0.15 6 6 0.00 0.22 0.10 -0.05 -0.43 0.05 -0.04 -0.05 0.03 7 1 -0.06 -0.01 -0.09 0.18 -0.20 -0.21 0.00 0.00 0.03 8 1 -0.07 0.00 -0.07 0.13 -0.15 -0.28 0.01 -0.01 0.00 9 1 0.09 0.15 -0.24 -0.01 -0.16 -0.07 0.04 0.02 -0.04 10 1 -0.07 0.28 -0.12 0.13 -0.02 -0.12 0.06 0.12 -0.03 11 6 -0.01 0.01 0.02 0.02 0.06 0.01 -0.13 -0.49 -0.11 12 1 0.01 -0.07 -0.01 0.05 0.00 -0.04 -0.19 -0.14 0.14 13 6 -0.02 -0.02 0.02 -0.04 -0.02 0.03 -0.12 -0.05 0.10 14 1 0.00 0.02 -0.01 0.00 0.02 0.02 -0.06 0.02 0.07 15 1 0.01 0.05 -0.01 -0.03 0.00 0.03 0.11 -0.15 -0.19 16 1 0.02 -0.03 -0.03 -0.01 -0.04 -0.03 -0.03 -0.08 -0.01 17 16 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.09 0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6213 2723.0388 2728.1421 Red. masses -- 9.8018 1.0946 1.0950 Frc consts -- 18.0441 4.7818 4.8015 IR Inten -- 3.6867 37.0376 40.8654 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.06 0.03 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.48 0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.10 -0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.02 -0.03 8 1 0.01 -0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 9 1 0.07 0.09 -0.03 0.04 -0.08 -0.13 0.00 0.00 0.00 10 1 -0.04 -0.01 0.03 0.01 -0.01 -0.01 -0.06 0.07 0.08 11 6 0.05 0.17 0.03 0.01 0.00 -0.01 -0.06 0.00 0.06 12 1 0.07 0.05 -0.05 -0.05 -0.04 0.04 0.50 0.40 -0.33 13 6 -0.39 -0.18 0.31 0.00 -0.08 -0.04 0.00 -0.01 0.00 14 1 -0.11 0.17 0.20 -0.30 0.32 0.48 -0.03 0.04 0.05 15 1 -0.07 0.02 0.08 -0.03 0.04 0.05 0.26 -0.40 -0.47 16 1 -0.09 -0.27 -0.03 0.31 0.65 0.02 0.03 0.07 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1256 2743.3491 2753.0299 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1843 23.7550 127.2298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.03 -0.04 0.02 0.01 -0.03 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 3 6 0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 -0.02 0.03 0.02 0.03 -0.03 -0.04 7 1 0.02 0.02 -0.02 -0.39 -0.37 0.61 -0.25 -0.25 0.40 8 1 -0.01 -0.14 0.00 0.01 0.10 0.00 0.01 0.23 -0.01 9 1 -0.26 0.49 0.80 -0.03 0.05 0.09 0.01 -0.02 -0.03 10 1 -0.05 0.06 0.07 0.28 -0.30 -0.36 -0.41 0.45 0.53 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 12 1 -0.01 -0.01 0.01 0.05 0.04 -0.03 -0.07 -0.05 0.05 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 0.02 0.02 -0.04 -0.04 0.00 0.00 0.00 16 1 0.06 0.12 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0389 2779.5095 2788.2665 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3951 220.5015 122.7763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.10 0.10 -0.16 -0.01 -0.01 0.01 -0.02 -0.02 0.04 8 1 0.05 0.94 -0.03 -0.01 -0.13 0.00 0.00 -0.08 0.00 9 1 -0.04 0.07 0.11 0.01 -0.02 -0.04 0.01 -0.02 -0.03 10 1 0.05 -0.06 -0.07 0.00 0.00 0.00 -0.03 0.04 0.05 11 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.01 -0.05 -0.01 12 1 0.02 0.02 -0.01 -0.22 -0.16 0.15 0.43 0.30 -0.30 13 6 -0.01 0.00 0.01 -0.04 -0.02 0.04 -0.02 -0.01 0.02 14 1 0.05 -0.07 -0.09 0.28 -0.35 -0.47 0.14 -0.18 -0.24 15 1 -0.01 0.01 0.01 0.15 -0.18 -0.24 -0.28 0.35 0.47 16 1 0.04 0.11 0.01 0.23 0.54 0.04 0.12 0.28 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.208411638.228311927.01030 X 0.99023 0.11604 -0.07727 Y -0.11452 0.99313 0.02388 Z 0.07951 -0.01480 0.99672 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04495 Rotational constants (GHZ): 1.29538 1.10164 0.93655 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.2 (Joules/Mol) 82.37003 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.38 211.05 260.78 319.67 (Kelvin) 363.79 426.65 471.73 481.99 577.62 614.98 655.10 706.43 791.47 858.71 868.62 1037.31 1121.27 1184.98 1209.64 1231.77 1319.11 1362.74 1366.69 1410.77 1423.49 1479.87 1495.78 1638.21 1649.10 1680.60 1701.59 1789.77 1878.85 1911.92 1934.46 1972.76 2063.17 2145.52 2302.60 2533.93 2543.21 3917.84 3925.18 3936.67 3947.06 3960.99 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.805 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.411 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115987D-43 -43.935589 -101.165433 Total V=0 0.276687D+17 16.441989 37.859079 Vib (Bot) 0.180473D-57 -57.743587 -132.959523 Vib (Bot) 1 0.387085D+01 0.587806 1.353474 Vib (Bot) 2 0.210442D+01 0.323132 0.744038 Vib (Bot) 3 0.138364D+01 0.141022 0.324716 Vib (Bot) 4 0.110764D+01 0.044398 0.102229 Vib (Bot) 5 0.889469D+00 -0.050869 -0.117131 Vib (Bot) 6 0.770849D+00 -0.113031 -0.260262 Vib (Bot) 7 0.642573D+00 -0.192078 -0.442275 Vib (Bot) 8 0.570628D+00 -0.243647 -0.561017 Vib (Bot) 9 0.556020D+00 -0.254910 -0.586951 Vib (Bot) 10 0.443485D+00 -0.353121 -0.813091 Vib (Bot) 11 0.408452D+00 -0.388859 -0.895381 Vib (Bot) 12 0.374999D+00 -0.425970 -0.980833 Vib (Bot) 13 0.337403D+00 -0.471851 -1.086476 Vib (Bot) 14 0.285254D+00 -0.544768 -1.254375 Vib (Bot) 15 0.251002D+00 -0.600322 -1.382293 Vib (Bot) 16 0.246384D+00 -0.608388 -1.400865 Vib (V=0) 0.430518D+03 2.633991 6.064989 Vib (V=0) 1 0.440301D+01 0.643750 1.482288 Vib (V=0) 2 0.266300D+01 0.425371 0.979453 Vib (V=0) 3 0.197121D+01 0.294732 0.678646 Vib (V=0) 4 0.171526D+01 0.234330 0.539566 Vib (V=0) 5 0.152037D+01 0.181949 0.418954 Vib (V=0) 6 0.141881D+01 0.151924 0.349817 Vib (V=0) 7 0.131419D+01 0.118657 0.273218 Vib (V=0) 8 0.125869D+01 0.099920 0.230075 Vib (V=0) 9 0.124777D+01 0.096134 0.221357 Vib (V=0) 10 0.116834D+01 0.067569 0.155584 Vib (V=0) 11 0.114563D+01 0.059043 0.135951 Vib (V=0) 12 0.112500D+01 0.051152 0.117782 Vib (V=0) 13 0.110319D+01 0.042651 0.098208 Vib (V=0) 14 0.107565D+01 0.031670 0.072923 Vib (V=0) 15 0.105947D+01 0.025087 0.057765 Vib (V=0) 16 0.105741D+01 0.024243 0.055822 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750730D+06 5.875484 13.528801 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005222 -0.000011017 -0.000003348 2 6 -0.000004759 0.000001442 0.000011121 3 6 0.000007061 0.000003359 -0.000007286 4 6 -0.000002825 0.000000994 -0.000006396 5 6 -0.000002711 0.000002844 -0.000002467 6 6 0.000000090 -0.000002505 0.000001480 7 1 0.000000894 0.000000049 0.000000338 8 1 0.000000346 0.000000353 0.000000546 9 1 0.000001533 -0.000001678 0.000000164 10 1 0.000001647 0.000000300 0.000001142 11 6 -0.000000098 -0.000001159 -0.000002074 12 1 -0.000000372 -0.000000122 -0.000000340 13 6 0.000003385 -0.000001513 0.000005299 14 1 -0.000000155 -0.000000040 -0.000000163 15 1 -0.000000126 0.000000013 0.000000093 16 1 -0.000000177 -0.000000034 0.000000291 17 16 -0.000020069 0.000008140 -0.000000431 18 8 0.000002523 0.000005029 -0.000000547 19 8 0.000008589 -0.000004456 0.000002579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020069 RMS 0.000004516 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030410 RMS 0.000004996 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 --- -0.07494 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05445 0.07219 0.07904 0.08497 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14736 0.15125 0.16088 Eigenvalues --- 0.18493 0.22378 0.25907 0.26451 0.26827 Eigenvalues --- 0.26896 0.27043 0.27599 0.27924 0.28068 Eigenvalues --- 0.28524 0.36632 0.37091 0.39172 0.44803 Eigenvalues --- 0.50193 0.53860 0.62496 0.75611 0.76645 Eigenvalues --- 0.81679 Eigenvectors required to have negative eigenvalues: R8 R19 D32 D5 R1 1 0.76462 -0.23249 -0.18913 0.18352 0.16937 D7 R4 R2 D9 D34 1 0.16462 -0.16224 -0.15556 -0.15017 -0.14114 Angle between quadratic step and forces= 78.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055059 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66455 -0.00001 0.00000 -0.00002 -0.00002 2.66454 R2 2.62152 0.00000 0.00000 0.00000 0.00000 2.62153 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.63213 0.00001 0.00000 0.00002 0.00002 2.63214 R5 2.04930 0.00000 0.00000 0.00000 0.00000 2.04929 R6 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 3.62427 0.00001 0.00000 -0.00002 -0.00002 3.62425 R9 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R10 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R11 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R12 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R13 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 R19 2.78076 0.00002 0.00000 0.00003 0.00003 2.78079 A1 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A2 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A3 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A4 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A5 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A6 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A7 2.08653 0.00000 0.00000 -0.00007 -0.00007 2.08647 A8 2.11133 0.00000 0.00000 0.00001 0.00001 2.11134 A9 1.67341 0.00001 0.00000 -0.00002 -0.00002 1.67340 A10 2.04577 0.00000 0.00000 0.00003 0.00003 2.04579 A11 1.63226 -0.00001 0.00000 0.00009 0.00009 1.63235 A12 1.66839 0.00000 0.00000 0.00002 0.00002 1.66841 A13 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A14 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A15 2.16629 0.00000 0.00000 0.00001 0.00001 2.16630 A16 2.01143 0.00000 0.00000 0.00001 0.00001 2.01144 A17 2.15279 0.00000 0.00000 -0.00002 -0.00002 2.15277 A18 2.11885 0.00000 0.00000 0.00002 0.00002 2.11887 A19 2.08792 0.00000 0.00000 0.00006 0.00006 2.08798 A20 2.10214 0.00000 0.00000 -0.00002 -0.00002 2.10212 A21 2.02900 0.00000 0.00000 -0.00002 -0.00002 2.02899 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28113 -0.00001 0.00000 -0.00004 -0.00004 2.28108 A29 2.09568 0.00003 0.00000 0.00015 0.00015 2.09583 D1 -0.02244 0.00000 0.00000 0.00011 0.00011 -0.02233 D2 -3.00293 0.00000 0.00000 0.00009 0.00009 -3.00284 D3 2.99118 0.00000 0.00000 0.00013 0.00013 2.99131 D4 0.01070 0.00000 0.00000 0.00010 0.00010 0.01080 D5 -0.49166 0.00000 0.00000 0.00010 0.00010 -0.49156 D6 3.04091 0.00000 0.00000 0.00003 0.00003 3.04095 D7 2.77936 0.00000 0.00000 0.00008 0.00008 2.77944 D8 0.02875 0.00000 0.00000 0.00001 0.00001 0.02877 D9 0.53173 0.00000 0.00000 0.00008 0.00008 0.53181 D10 -2.91655 0.00000 0.00000 -0.00002 -0.00002 -2.91657 D11 -1.16879 0.00000 0.00000 -0.00001 -0.00001 -1.16880 D12 -2.77188 0.00000 0.00000 0.00011 0.00011 -2.77177 D13 0.06302 0.00000 0.00000 0.00001 0.00001 0.06303 D14 1.81078 0.00000 0.00000 0.00002 0.00002 1.81080 D15 -0.51145 0.00000 0.00000 -0.00050 -0.00050 -0.51195 D16 2.61821 0.00000 0.00000 -0.00073 -0.00073 2.61748 D17 2.92550 0.00000 0.00000 -0.00040 -0.00040 2.92510 D18 -0.22802 0.00000 0.00000 -0.00063 -0.00063 -0.22865 D19 1.21281 0.00001 0.00000 -0.00048 -0.00048 1.21234 D20 -1.94071 0.00000 0.00000 -0.00071 -0.00071 -1.94142 D21 1.12036 0.00001 0.00000 0.00002 0.00002 1.12037 D22 -0.97758 0.00000 0.00000 0.00007 0.00007 -0.97750 D23 -3.03358 0.00000 0.00000 0.00003 0.00003 -3.03355 D24 0.01226 0.00000 0.00000 0.00069 0.00069 0.01294 D25 3.13775 0.00000 0.00000 0.00074 0.00074 3.13848 D26 -3.11695 0.00001 0.00000 0.00093 0.00093 -3.11602 D27 0.00854 0.00000 0.00000 0.00098 0.00098 0.00952 D28 0.02134 0.00000 0.00000 0.00019 0.00019 0.02153 D29 -3.12235 0.00000 0.00000 0.00018 0.00018 -3.12218 D30 -3.13330 0.00000 0.00000 -0.00007 -0.00007 -3.13336 D31 0.00620 0.00000 0.00000 -0.00008 -0.00008 0.00612 D32 0.47677 0.00000 0.00000 -0.00052 -0.00052 0.47625 D33 -3.03990 0.00000 0.00000 -0.00046 -0.00046 -3.04035 D34 -2.64906 0.00000 0.00000 -0.00057 -0.00057 -2.64963 D35 0.11746 0.00000 0.00000 -0.00051 -0.00051 0.11695 D36 0.00745 0.00000 0.00000 0.00005 0.00005 0.00750 D37 3.13874 0.00000 0.00000 0.00001 0.00001 3.13875 D38 3.13198 0.00000 0.00000 0.00010 0.00010 3.13208 D39 -0.01991 0.00000 0.00000 0.00006 0.00006 -0.01985 D40 1.84512 -0.00001 0.00000 -0.00017 -0.00017 1.84495 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001525 0.001800 YES RMS Displacement 0.000551 0.001200 YES Predicted change in Energy=-1.152381D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3872 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3929 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0844 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4877 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,19) 1.9179 -DE/DX = 0.0 ! ! R9 R(4,5) 1.487 -DE/DX = 0.0 ! ! R10 R(4,13) 1.34 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4794 -DE/DX = 0.0 ! ! R12 R(5,11) 1.3414 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0904 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0796 -DE/DX = 0.0 ! ! R15 R(11,15) 1.08 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0806 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0816 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4263 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7074 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.3791 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.5011 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9561 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.4215 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.9611 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5496 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.9705 -DE/DX = 0.0 ! ! A9 A(2,3,19) 95.8796 -DE/DX = 0.0 ! ! A10 A(4,3,9) 117.2138 -DE/DX = 0.0 ! ! A11 A(4,3,19) 93.5216 -DE/DX = 0.0 ! ! A12 A(9,3,19) 95.5916 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.1692 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.7077 -DE/DX = 0.0 ! ! A15 A(5,4,13) 124.1193 -DE/DX = 0.0 ! ! A16 A(4,5,6) 115.2462 -DE/DX = 0.0 ! ! A17 A(4,5,11) 123.346 -DE/DX = 0.0 ! ! A18 A(6,5,11) 121.4012 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.6292 -DE/DX = 0.0 ! ! A20 A(1,6,10) 120.4439 -DE/DX = 0.0 ! ! A21 A(5,6,10) 116.2534 -DE/DX = 0.0 ! ! A22 A(5,11,12) 123.6918 -DE/DX = 0.0 ! ! A23 A(5,11,15) 123.2968 -DE/DX = 0.0 ! ! A24 A(12,11,15) 113.0091 -DE/DX = 0.0 ! ! A25 A(4,13,14) 123.5073 -DE/DX = 0.0 ! ! A26 A(4,13,16) 123.4155 -DE/DX = 0.0 ! ! A27 A(14,13,16) 113.0771 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6989 -DE/DX = 0.0 ! ! A29 A(3,19,17) 120.0734 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.2858 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -172.055 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 171.382 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.6129 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -28.17 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 174.2316 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 159.2458 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 1.6473 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 30.4661 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -167.1062 -DE/DX = 0.0 ! ! D11 D(1,2,3,19) -66.9668 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) -158.817 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) 3.6108 -DE/DX = 0.0 ! ! D14 D(8,2,3,19) 103.7502 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -29.304 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 150.0125 -DE/DX = 0.0 ! ! D17 D(9,3,4,5) 167.619 -DE/DX = 0.0 ! ! D18 D(9,3,4,13) -13.0645 -DE/DX = 0.0 ! ! D19 D(19,3,4,5) 69.489 -DE/DX = 0.0 ! ! D20 D(19,3,4,13) -111.1945 -DE/DX = 0.0 ! ! D21 D(2,3,19,17) 64.1918 -DE/DX = 0.0 ! ! D22 D(4,3,19,17) -56.0109 -DE/DX = 0.0 ! ! D23 D(9,3,19,17) -173.8113 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 0.7022 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 179.7796 -DE/DX = 0.0 ! ! D26 D(13,4,5,6) -178.5879 -DE/DX = 0.0 ! ! D27 D(13,4,5,11) 0.4895 -DE/DX = 0.0 ! ! D28 D(3,4,13,14) 1.2227 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) -178.8976 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) -179.5246 -DE/DX = 0.0 ! ! D31 D(5,4,13,16) 0.3551 -DE/DX = 0.0 ! ! D32 D(4,5,6,1) 27.317 -DE/DX = 0.0 ! ! D33 D(4,5,6,10) -174.1732 -DE/DX = 0.0 ! ! D34 D(11,5,6,1) -151.7801 -DE/DX = 0.0 ! ! D35 D(11,5,6,10) 6.7298 -DE/DX = 0.0 ! ! D36 D(4,5,11,12) 0.427 -DE/DX = 0.0 ! ! D37 D(4,5,11,15) 179.8368 -DE/DX = 0.0 ! ! D38 D(6,5,11,12) 179.4493 -DE/DX = 0.0 ! ! D39 D(6,5,11,15) -1.1409 -DE/DX = 0.0 ! ! D40 D(18,17,19,3) 105.7174 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-111|Freq|RPM6|ZDO|C8H8O2S1|SL7514|07-Mar-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.1245640469,-1.312819841,1.572903269|C,0.5 26327058,-2.0360598095,0.5524017268|C,0.9845005909,-1.3304287096,-0.55 76547815|C,1.4136824992,0.0853852061,-0.4011346521|C,0.7296548449,0.83 72584501,0.6841660725|C,-0.2647031823,0.0625945593,1.458637559|H,-0.61 61927385,-1.8539096491,2.3819425702|H,0.5305179017,-3.1204203102,0.564 8644089|H,1.3034868709,-1.8517165527,-1.4622803655|H,-0.8463707409,0.6 21558145,2.1923200943|C,0.9929113169,2.1208773651,0.9710622745|H,1.716 3552158,2.7178274598,0.436441895|C,2.3625359276,0.6042394626,-1.192355 8986|H,2.8480830739,0.0507513799,-1.9833313797|H,0.4937669212,2.666976 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A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 07 18:11:38 2017.