Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2464. 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-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_ 2nd_exo_TS.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 -0.72187 0.24416 0. C 0.25614 -0.51643 -0.80647 C 0.93431 0.25096 -1.88461 C 0.50705 1.66651 -2.0288 C -0.0008 2.35498 -0.94713 C -0.64137 1.61407 0.08633 H -1.29643 -0.32943 0.72831 H 0.81997 2.18752 -2.93527 H -0.05494 3.43855 -0.94259 H -1.1643 2.1575 0.87381 C 1.88525 -0.25929 -2.67988 C 0.51587 -1.80692 -0.54639 H 2.24614 -1.27546 -2.60251 H 2.36891 0.30277 -3.46583 H 1.23096 -2.39703 -1.10008 H 0.02334 -2.36571 0.23583 S -2.12047 0.25292 -1.93803 O -1.26142 1.11856 -2.73069 O -2.50548 -1.10844 -2.08168 Add virtual bond connecting atoms O18 and C4 Dist= 3.74D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4783 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.375 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0907 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.487 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.3418 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4856 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3406 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3791 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0914 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.98 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4238 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0849 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0811 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0805 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0801 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4545 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.422 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5391 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.2461 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.8554 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.5779 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 121.1406 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 123.2697 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.5263 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 123.863 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 120.6038 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.3612 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.9384 calculate D2E/DX2 analytically ! ! A12 A(3,4,18) 91.5811 calculate D2E/DX2 analytically ! ! A13 A(5,4,8) 121.246 calculate D2E/DX2 analytically ! ! A14 A(5,4,18) 95.0074 calculate D2E/DX2 analytically ! ! A15 A(8,4,18) 95.3807 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.3715 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 121.349 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 119.6183 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.9473 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 120.9188 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 118.7262 calculate D2E/DX2 analytically ! ! A22 A(3,11,13) 123.5107 calculate D2E/DX2 analytically ! ! A23 A(3,11,14) 123.4382 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 113.051 calculate D2E/DX2 analytically ! ! A25 A(2,12,15) 123.6656 calculate D2E/DX2 analytically ! ! A26 A(2,12,16) 123.3431 calculate D2E/DX2 analytically ! ! A27 A(15,12,16) 112.9896 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 132.4229 calculate D2E/DX2 analytically ! ! A29 A(4,18,17) 119.9354 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -23.0762 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 155.7119 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 174.2137 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,12) -6.9982 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 24.4188 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -163.0029 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -173.6714 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -1.0932 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.7031 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 177.3441 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) 179.5376 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,11) -1.4152 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,15) -179.1538 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,16) 1.3648 calculate D2E/DX2 analytically ! ! D15 D(3,2,12,15) -0.4613 calculate D2E/DX2 analytically ! ! D16 D(3,2,12,16) -179.9427 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 26.5046 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) -167.0844 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,18) -70.2354 calculate D2E/DX2 analytically ! ! D20 D(11,3,4,5) -152.5762 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,8) 13.8349 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,18) 110.6838 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,13) -0.3168 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,14) 179.5711 calculate D2E/DX2 analytically ! ! D25 D(4,3,11,13) 178.6843 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,14) -1.4279 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -26.9023 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) 162.455 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) 167.2794 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -3.3633 calculate D2E/DX2 analytically ! ! D31 D(18,4,5,6) 67.8831 calculate D2E/DX2 analytically ! ! D32 D(18,4,5,9) -102.7595 calculate D2E/DX2 analytically ! ! D33 D(3,4,18,17) 57.6235 calculate D2E/DX2 analytically ! ! D34 D(5,4,18,17) -63.0402 calculate D2E/DX2 analytically ! ! D35 D(8,4,18,17) 174.8694 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 1.0538 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) -171.6864 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) 171.8628 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) -0.8774 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,4) -108.7789 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 -0.721868 0.244161 0.000000 2 6 0 0.256137 -0.516432 -0.806470 3 6 0 0.934315 0.250964 -1.884609 4 6 0 0.507054 1.666506 -2.028799 5 6 0 -0.000798 2.354977 -0.947132 6 6 0 -0.641372 1.614067 0.086332 7 1 0 -1.296434 -0.329426 0.728312 8 1 0 0.819972 2.187523 -2.935269 9 1 0 -0.054938 3.438553 -0.942593 10 1 0 -1.164296 2.157495 0.873810 11 6 0 1.885251 -0.259287 -2.679883 12 6 0 0.515868 -1.806921 -0.546386 13 1 0 2.246138 -1.275457 -2.602514 14 1 0 2.368906 0.302765 -3.465834 15 1 0 1.230958 -2.397027 -1.100080 16 1 0 0.023342 -2.365713 0.235834 17 16 0 -2.120466 0.252924 -1.938026 18 8 0 -1.261420 1.118557 -2.730693 19 8 0 -2.505483 -1.108444 -2.081684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478306 0.000000 3 C 2.508932 1.487012 0.000000 4 C 2.765744 2.514412 1.485632 0.000000 5 C 2.423333 2.886311 2.485995 1.379097 0.000000 6 C 1.374982 2.478234 2.868004 2.407366 1.423844 7 H 1.090673 2.191119 3.484315 3.852009 3.419328 8 H 3.843141 3.487272 2.206178 1.091359 2.157404 9 H 3.396677 3.969534 3.467959 2.153098 1.084937 10 H 2.149450 3.462782 3.955743 3.385206 2.169921 11 C 3.772572 2.495959 1.340558 2.456016 3.659779 12 C 2.457125 1.341814 2.490146 3.776549 4.212949 13 H 4.229820 2.786036 2.136873 3.465358 4.579199 14 H 4.644171 3.493865 2.135651 2.718704 4.021310 15 H 3.464041 2.138486 2.777650 4.230704 4.911431 16 H 2.724408 2.135517 3.489004 4.649874 4.866714 17 S 2.390000 2.742366 3.055249 2.985015 3.145392 18 O 2.917596 2.945981 2.507953 1.980001 2.509779 19 O 3.056833 3.098902 3.703922 4.096160 4.422210 6 7 8 9 10 6 C 0.000000 7 H 2.149049 0.000000 8 H 3.405063 4.923010 0.000000 9 H 2.175165 4.304753 2.510239 0.000000 10 H 1.090360 2.494676 4.295032 2.484171 0.000000 11 C 4.188702 4.663028 2.680843 4.522890 5.269659 12 C 3.666428 2.663134 4.664207 5.291294 4.533928 13 H 4.890496 4.953705 3.759908 5.502016 5.958276 14 H 4.837269 5.605822 2.496599 4.698397 5.895426 15 H 4.582801 3.742419 4.955293 5.977652 5.511547 16 H 4.037678 2.476047 5.605575 5.923202 4.719842 17 S 2.852798 2.850880 3.658325 3.924987 3.528183 18 O 2.926708 3.750013 2.348773 3.167851 3.752501 19 O 3.948072 3.156699 4.759271 5.289412 4.604355 11 12 13 14 15 11 C 0.000000 12 C 2.970217 0.000000 13 H 1.081123 2.739334 0.000000 14 H 1.080529 4.050642 1.803102 0.000000 15 H 2.737482 1.079887 2.132092 3.765713 0.000000 16 H 4.050326 1.080138 3.766391 5.130769 1.801106 17 S 4.105908 3.623518 4.673834 4.742483 4.353899 18 O 3.435487 4.060588 4.248611 3.792785 4.607622 19 O 4.511924 3.460285 4.782997 5.259948 4.072467 16 17 18 19 16 H 0.000000 17 S 4.022293 0.000000 18 O 4.753003 1.454511 0.000000 19 O 3.653296 1.422040 2.632193 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 -0.227760 -0.064187 1.494971 2 6 0 0.750246 -0.824779 0.688501 3 6 0 1.428423 -0.057383 -0.389638 4 6 0 1.001161 1.358159 -0.533828 5 6 0 0.493308 2.046630 0.547839 6 6 0 -0.147265 1.305719 1.581303 7 1 0 -0.802325 -0.637774 2.223283 8 1 0 1.314079 1.879176 -1.440298 9 1 0 0.439168 3.130205 0.552378 10 1 0 -0.670189 1.849147 2.368781 11 6 0 2.379360 -0.567633 -1.184912 12 6 0 1.009978 -2.115268 0.948585 13 1 0 2.740247 -1.583803 -1.107543 14 1 0 2.863014 -0.005581 -1.970863 15 1 0 1.725068 -2.705374 0.394891 16 1 0 0.517452 -2.674060 1.730805 17 16 0 -1.626358 -0.055425 -0.443055 18 8 0 -0.767313 0.810209 -1.235722 19 8 0 -2.011374 -1.416793 -0.586713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2937475 1.0869797 0.9282984 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 348.8481538820 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) = 0.868480134045E-02 A.U. after 22 cycles NFock= 21 Conv=0.31D-08 -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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.94D-05 Max=9.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.26D-05 Max=2.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.30D-06 Max=8.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.48D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 49 RMS=1.42D-07 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.40D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.99D-09 Max=4.38D-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 -- -1.17176 -1.10817 -1.07782 -1.01400 -0.99022 Alpha occ. eigenvalues -- -0.90005 -0.84535 -0.77058 -0.74479 -0.71699 Alpha occ. eigenvalues -- -0.63233 -0.60634 -0.59893 -0.58391 -0.54517 Alpha occ. eigenvalues -- -0.53899 -0.52563 -0.52120 -0.50957 -0.48992 Alpha occ. eigenvalues -- -0.47330 -0.45299 -0.44223 -0.43358 -0.42672 Alpha occ. eigenvalues -- -0.40180 -0.37166 -0.34800 -0.31007 Alpha virt. eigenvalues -- -0.03027 -0.01414 0.02218 0.02963 0.04418 Alpha virt. eigenvalues -- 0.08649 0.10472 0.13626 0.13898 0.15278 Alpha virt. eigenvalues -- 0.16642 0.17770 0.19064 0.19704 0.20825 Alpha virt. eigenvalues -- 0.21223 0.21328 0.21584 0.22003 0.22392 Alpha virt. eigenvalues -- 0.22747 0.22817 0.23839 0.28382 0.29339 Alpha virt. eigenvalues -- 0.29825 0.30612 0.33466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.316321 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.941129 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.006175 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.917626 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.317022 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.023322 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 0.834193 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855242 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.836080 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862304 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.328540 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353025 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839833 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842859 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840757 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839481 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.836064 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.605807 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 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.604221 Mulliken charges: 1 1 C -0.316321 2 C 0.058871 3 C -0.006175 4 C 0.082374 5 C -0.317022 6 C -0.023322 7 H 0.165807 8 H 0.144758 9 H 0.163920 10 H 0.137696 11 C -0.328540 12 C -0.353025 13 H 0.160167 14 H 0.157141 15 H 0.159243 16 H 0.160519 17 S 1.163936 18 O -0.605807 19 O -0.604221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.150514 2 C 0.058871 3 C -0.006175 4 C 0.227132 5 C -0.153103 6 C 0.114374 11 C -0.011232 12 C -0.033263 17 S 1.163936 18 O -0.605807 19 O -0.604221 APT charges: 1 1 C -0.316321 2 C 0.058871 3 C -0.006175 4 C 0.082374 5 C -0.317022 6 C -0.023322 7 H 0.165807 8 H 0.144758 9 H 0.163920 10 H 0.137696 11 C -0.328540 12 C -0.353025 13 H 0.160167 14 H 0.157141 15 H 0.159243 16 H 0.160519 17 S 1.163936 18 O -0.605807 19 O -0.604221 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.150514 2 C 0.058871 3 C -0.006175 4 C 0.227132 5 C -0.153103 6 C 0.114374 11 C -0.011232 12 C -0.033263 17 S 1.163936 18 O -0.605807 19 O -0.604221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5346 Y= 0.9239 Z= 1.4521 Tot= 1.8023 N-N= 3.488481538820D+02 E-N=-6.260296557038D+02 KE=-3.454509616061D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.967 17.705 122.280 -21.964 -5.147 72.125 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 0.002549632 -0.000028860 0.003548195 2 6 0.000010050 0.000034866 -0.000037651 3 6 0.000010548 -0.000011377 0.000016130 4 6 0.007539098 0.002339231 0.002988663 5 6 -0.000008465 -0.000003788 0.000011768 6 6 0.000005489 0.000021407 -0.000015211 7 1 -0.000002262 0.000003932 0.000001779 8 1 -0.000001332 -0.000003198 -0.000002019 9 1 -0.000000741 -0.000001831 -0.000009420 10 1 0.000001949 -0.000006538 0.000003838 11 6 -0.000004699 0.000002903 -0.000015167 12 6 0.000000933 -0.000037727 0.000009845 13 1 -0.000003576 -0.000003863 0.000002466 14 1 0.000000236 0.000003277 0.000004755 15 1 0.000008601 0.000009522 0.000006495 16 1 -0.000012838 0.000001094 -0.000005280 17 16 -0.002573768 -0.000021406 -0.003589691 18 8 -0.007535326 -0.002332773 -0.002942561 19 8 0.000016473 0.000035129 0.000023065 ------------------------------------------------------------------- Cartesian Forces: Max 0.007539098 RMS 0.001780667 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011963641 RMS 0.002179757 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 --- -0.03505 0.00188 0.00840 0.01059 0.01189 Eigenvalues --- 0.01685 0.01830 0.01934 0.01979 0.02078 Eigenvalues --- 0.02400 0.02891 0.03840 0.04218 0.04451 Eigenvalues --- 0.04577 0.06750 0.07832 0.08089 0.08536 Eigenvalues --- 0.08596 0.10172 0.10436 0.10676 0.10798 Eigenvalues --- 0.10913 0.13798 0.14695 0.14847 0.15772 Eigenvalues --- 0.17984 0.19702 0.26004 0.26378 0.26845 Eigenvalues --- 0.26903 0.27253 0.27932 0.27992 0.28053 Eigenvalues --- 0.29574 0.36846 0.37363 0.39199 0.45610 Eigenvalues --- 0.50320 0.56809 0.61253 0.73317 0.75672 Eigenvalues --- 0.77359 Eigenvectors required to have negative eigenvalues: R10 D1 D5 D27 D6 1 0.77109 0.21075 -0.20620 0.18655 -0.17991 D2 D17 R18 D28 D20 1 0.16801 -0.16648 -0.16112 0.15501 -0.13220 RFO step: Lambda0=3.045470289D-03 Lambda=-1.00997459D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03754056 RMS(Int)= 0.00110143 Iteration 2 RMS(Cart)= 0.00136209 RMS(Int)= 0.00039807 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00039807 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79359 0.00032 0.00000 0.00196 0.00193 2.79553 R2 2.59834 -0.00008 0.00000 0.02466 0.02469 2.62303 R3 2.06107 0.00000 0.00000 -0.00075 -0.00075 2.06033 R4 2.81005 0.00080 0.00000 -0.00014 -0.00017 2.80987 R5 2.53566 0.00003 0.00000 -0.00093 -0.00093 2.53473 R6 2.80744 0.00045 0.00000 0.00571 0.00571 2.81315 R7 2.53329 0.00000 0.00000 -0.00138 -0.00138 2.53191 R8 2.60612 0.00071 0.00000 0.02910 0.02910 2.63522 R9 2.06237 0.00000 0.00000 0.00054 0.00054 2.06291 R10 3.74166 0.01196 0.00000 -0.16601 -0.16601 3.57565 R11 2.69067 0.00058 0.00000 -0.02959 -0.02956 2.66112 R12 2.05023 0.00000 0.00000 -0.00125 -0.00125 2.04899 R13 2.06048 0.00000 0.00000 0.00034 0.00034 2.06082 R14 2.04303 0.00000 0.00000 0.00097 0.00097 2.04400 R15 2.04190 0.00000 0.00000 0.00018 0.00018 2.04208 R16 2.04069 0.00000 0.00000 -0.00068 -0.00068 2.04001 R17 2.04117 0.00000 0.00000 -0.00027 -0.00027 2.04090 R18 2.74863 -0.00044 0.00000 0.03463 0.03463 2.78325 R19 2.68727 -0.00004 0.00000 0.00864 0.00864 2.69591 A1 2.10380 -0.00057 0.00000 -0.01755 -0.01945 2.08435 A2 2.02888 0.00032 0.00000 0.00073 -0.00019 2.02869 A3 2.10933 0.00037 0.00000 -0.00701 -0.00781 2.10152 A4 2.01722 0.00042 0.00000 -0.00713 -0.00795 2.00927 A5 2.11430 -0.00024 0.00000 0.00567 0.00608 2.12038 A6 2.15146 -0.00020 0.00000 0.00156 0.00196 2.15342 A7 2.01631 0.00067 0.00000 -0.00724 -0.00803 2.00829 A8 2.16182 -0.00037 0.00000 0.00552 0.00591 2.16773 A9 2.10493 -0.00031 0.00000 0.00177 0.00216 2.10710 A10 2.10070 -0.00168 0.00000 -0.01878 -0.02044 2.08026 A11 2.04096 0.00083 0.00000 0.00623 0.00553 2.04649 A12 1.59839 0.00253 0.00000 0.04440 0.04476 1.64315 A13 2.11614 0.00050 0.00000 -0.00401 -0.00446 2.11168 A14 1.65819 0.00309 0.00000 0.02076 0.02123 1.67942 A15 1.66471 -0.00423 0.00000 0.00392 0.00373 1.66844 A16 2.06597 0.00113 0.00000 -0.00884 -0.00968 2.05629 A17 2.11794 -0.00072 0.00000 -0.00812 -0.00771 2.11023 A18 2.08773 -0.00024 0.00000 0.01584 0.01622 2.10396 A19 2.09348 0.00019 0.00000 -0.00452 -0.00534 2.08814 A20 2.11043 -0.00002 0.00000 -0.00843 -0.00804 2.10239 A21 2.07216 -0.00008 0.00000 0.01240 0.01280 2.08496 A22 2.15567 0.00000 0.00000 -0.00200 -0.00200 2.15366 A23 2.15440 0.00000 0.00000 0.00151 0.00151 2.15591 A24 1.97311 0.00001 0.00000 0.00050 0.00050 1.97361 A25 2.15837 0.00000 0.00000 0.00051 0.00051 2.15889 A26 2.15274 0.00000 0.00000 -0.00098 -0.00098 2.15176 A27 1.97204 0.00001 0.00000 0.00046 0.00046 1.97250 A28 2.31122 0.00003 0.00000 -0.03233 -0.03233 2.27889 A29 2.09327 0.01190 0.00000 0.01047 0.01047 2.10374 D1 -0.40276 0.00100 0.00000 -0.08911 -0.08886 -0.49162 D2 2.71768 0.00022 0.00000 -0.08381 -0.08365 2.63404 D3 3.04060 0.00050 0.00000 -0.00314 -0.00304 3.03756 D4 -0.12214 -0.00028 0.00000 0.00216 0.00217 -0.11997 D5 0.42619 -0.00089 0.00000 0.08050 0.08023 0.50642 D6 -2.84494 0.00001 0.00000 0.07638 0.07610 -2.76883 D7 -3.03114 -0.00039 0.00000 -0.00824 -0.00803 -3.03917 D8 -0.01908 0.00051 0.00000 -0.01235 -0.01216 -0.03124 D9 -0.02972 -0.00086 0.00000 0.01486 0.01485 -0.01487 D10 3.09524 -0.00169 0.00000 0.01873 0.01864 3.11388 D11 3.13352 -0.00006 0.00000 0.00938 0.00948 -3.14019 D12 -0.02470 -0.00089 0.00000 0.01326 0.01326 -0.01144 D13 -3.12682 0.00043 0.00000 -0.00518 -0.00514 -3.13196 D14 0.02382 0.00043 0.00000 -0.00398 -0.00394 0.01988 D15 -0.00805 -0.00041 0.00000 0.00044 0.00040 -0.00765 D16 -3.14059 -0.00041 0.00000 0.00163 0.00160 -3.13900 D17 0.46259 0.00015 0.00000 0.07003 0.06966 0.53225 D18 -2.91617 -0.00141 0.00000 -0.00646 -0.00674 -2.92291 D19 -1.22584 -0.00479 0.00000 0.02137 0.02154 -1.20430 D20 -2.66296 0.00095 0.00000 0.06625 0.06598 -2.59698 D21 0.24146 -0.00061 0.00000 -0.01025 -0.01043 0.23104 D22 1.93180 -0.00399 0.00000 0.01759 0.01786 1.94966 D23 -0.00553 0.00043 0.00000 -0.00110 -0.00106 -0.00659 D24 3.13411 0.00044 0.00000 -0.00065 -0.00061 3.13350 D25 3.11863 -0.00043 0.00000 0.00289 0.00284 3.12147 D26 -0.02492 -0.00043 0.00000 0.00334 0.00330 -0.02163 D27 -0.46953 -0.00010 0.00000 -0.08476 -0.08448 -0.55402 D28 2.83537 -0.00126 0.00000 -0.07837 -0.07813 2.75725 D29 2.91958 0.00150 0.00000 -0.00621 -0.00640 2.91317 D30 -0.05870 0.00033 0.00000 0.00019 -0.00005 -0.05875 D31 1.18478 0.00447 0.00000 -0.02317 -0.02329 1.16150 D32 -1.79349 0.00331 0.00000 -0.01677 -0.01693 -1.81042 D33 1.00572 -0.00098 0.00000 -0.04264 -0.04263 0.96308 D34 -1.10026 0.00015 0.00000 -0.03071 -0.03081 -1.13107 D35 3.05205 -0.00018 0.00000 -0.03072 -0.03063 3.02142 D36 0.01839 0.00059 0.00000 0.00873 0.00868 0.02707 D37 -2.99649 -0.00029 0.00000 0.01426 0.01429 -2.98221 D38 2.99957 0.00168 0.00000 0.00019 0.00005 2.99962 D39 -0.01531 0.00080 0.00000 0.00572 0.00566 -0.00965 D40 -1.89855 0.00003 0.00000 0.07156 0.07156 -1.82699 Item Value Threshold Converged? Maximum Force 0.011964 0.000450 NO RMS Force 0.002180 0.000300 NO Maximum Displacement 0.123317 0.001800 NO RMS Displacement 0.037853 0.001200 NO Predicted change in Energy= 1.130182D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766657 0.237149 -0.043446 2 6 0 0.241937 -0.523131 -0.813593 3 6 0 0.916185 0.240328 -1.896852 4 6 0 0.459348 1.648345 -2.054572 5 6 0 0.007812 2.346313 -0.934938 6 6 0 -0.634031 1.613164 0.081706 7 1 0 -1.343415 -0.330395 0.687273 8 1 0 0.768635 2.175954 -2.958815 9 1 0 0.004933 3.430458 -0.918274 10 1 0 -1.129055 2.144522 0.895270 11 6 0 1.878053 -0.259596 -2.684268 12 6 0 0.525383 -1.802127 -0.525550 13 1 0 2.255089 -1.269501 -2.595545 14 1 0 2.355825 0.303143 -3.473449 15 1 0 1.259918 -2.387307 -1.057899 16 1 0 0.033025 -2.355913 0.260134 17 16 0 -2.119201 0.264793 -1.919872 18 8 0 -1.252701 1.165251 -2.699355 19 8 0 -2.440227 -1.111658 -2.113639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479330 0.000000 3 C 2.503414 1.486920 0.000000 4 C 2.745759 2.510499 1.488652 0.000000 5 C 2.417257 2.881536 2.487085 1.394498 0.000000 6 C 1.388046 2.476417 2.864007 2.400083 1.408203 7 H 1.090277 2.191594 3.479830 3.831851 3.409127 8 H 3.823018 3.487757 2.212732 1.091643 2.168860 9 H 3.399691 3.962070 3.459035 2.161849 1.084277 10 H 2.156523 3.451986 3.950304 3.386855 2.163989 11 C 3.770304 2.499150 1.339828 2.459569 3.653590 12 C 2.461796 1.341320 2.490947 3.774656 4.200599 13 H 4.232512 2.790198 2.135515 3.468597 4.569681 14 H 4.638877 3.496583 2.135924 2.723859 4.016435 15 H 3.467548 2.138018 2.779651 4.233291 4.897963 16 H 2.730499 2.134391 3.488987 4.644750 4.851779 17 S 2.313247 2.723903 3.035571 2.929381 3.134805 18 O 2.855077 2.939503 2.490694 1.892152 2.469204 19 O 2.984262 3.038172 3.624963 4.003578 4.397703 6 7 8 9 10 6 C 0.000000 7 H 2.155773 0.000000 8 H 3.395434 4.902703 0.000000 9 H 2.170436 4.305791 2.514126 0.000000 10 H 1.090540 2.492875 4.296067 2.495697 0.000000 11 C 4.179523 4.663706 2.690370 4.499313 5.256955 12 C 3.657487 2.670082 4.669590 5.273049 4.509094 13 H 4.881030 4.960650 3.769970 5.474126 5.940857 14 H 4.826440 5.603334 2.508275 4.672870 5.883943 15 H 4.570504 3.748847 4.967714 5.953223 5.482658 16 H 4.028694 2.485911 5.607189 5.905211 4.691241 17 S 2.833752 2.784474 3.615457 3.941646 3.526868 18 O 2.884039 3.703300 2.274783 3.144051 3.727679 19 O 3.937835 3.107809 4.671136 5.295141 4.623355 11 12 13 14 15 11 C 0.000000 12 C 2.978117 0.000000 13 H 1.081636 2.749628 0.000000 14 H 1.080624 4.058669 1.803905 0.000000 15 H 2.748512 1.079525 2.145743 3.778150 0.000000 16 H 4.058100 1.079998 3.777932 5.138641 1.800962 17 S 4.103331 3.634572 4.684550 4.737186 4.381218 18 O 3.439773 4.085626 4.271228 3.789975 4.650623 19 O 4.438374 3.434183 4.722620 5.181974 4.053756 16 17 18 19 16 H 0.000000 17 S 4.031452 0.000000 18 O 4.776009 1.472834 0.000000 19 O 3.646909 1.426612 2.633932 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 -0.277617 -0.101720 1.449516 2 6 0 0.778022 -0.796479 0.680522 3 6 0 1.414640 0.013450 -0.391702 4 6 0 0.878926 1.394283 -0.541357 5 6 0 0.380649 2.055777 0.580593 6 6 0 -0.224909 1.278526 1.586682 7 1 0 -0.825776 -0.707504 2.171494 8 1 0 1.163510 1.946350 -1.439087 9 1 0 0.315531 3.137799 0.605959 10 1 0 -0.755004 1.773782 2.400928 11 6 0 2.408825 -0.423918 -1.176204 12 6 0 1.132368 -2.059534 0.960288 13 1 0 2.842517 -1.411293 -1.092912 14 1 0 2.858831 0.171895 -1.957390 15 1 0 1.902778 -2.597184 0.428523 16 1 0 0.667312 -2.647215 1.737944 17 16 0 -1.616937 -0.135717 -0.436268 18 8 0 -0.798271 0.819422 -1.202253 19 8 0 -1.857246 -1.526606 -0.643398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2969418 1.1067459 0.9394599 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 349.8714125753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999561 -0.005744 0.003693 -0.028840 Ang= -3.40 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) = 0.946939822165E-02 A.U. after 16 cycles NFock= 15 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 -0.001522349 -0.002401906 -0.001307260 2 6 0.000552891 -0.000335912 0.000111085 3 6 0.000574814 -0.000380691 -0.000221983 4 6 -0.001291551 -0.001914409 -0.002576262 5 6 -0.001850857 0.000900787 0.002876133 6 6 0.000547904 0.003191873 -0.000716187 7 1 0.000065078 -0.000058719 0.000248120 8 1 0.000284890 0.000184828 -0.000093630 9 1 0.000209487 0.000039425 0.000171384 10 1 0.000224365 -0.000005633 0.000099505 11 6 -0.000080608 0.000012729 0.000096379 12 6 0.000011763 0.000093212 -0.000061171 13 1 -0.000021420 -0.000010141 -0.000016338 14 1 0.000002406 0.000001294 0.000007772 15 1 -0.000033151 -0.000015643 -0.000031785 16 1 0.000006269 0.000008255 0.000004441 17 16 -0.000821649 -0.001124460 0.002833350 18 8 0.003225193 0.002268281 -0.001393424 19 8 -0.000083476 -0.000453168 -0.000030131 ------------------------------------------------------------------- Cartesian Forces: Max 0.003225193 RMS 0.001141415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004103889 RMS 0.000828144 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 --- -0.05613 0.00197 0.00916 0.01078 0.01243 Eigenvalues --- 0.01691 0.01830 0.01933 0.01978 0.02078 Eigenvalues --- 0.02398 0.02889 0.03856 0.04307 0.04451 Eigenvalues --- 0.04617 0.06744 0.07828 0.08122 0.08536 Eigenvalues --- 0.08596 0.10158 0.10419 0.10676 0.10795 Eigenvalues --- 0.10899 0.13781 0.14695 0.14846 0.15762 Eigenvalues --- 0.17982 0.19681 0.26003 0.26378 0.26845 Eigenvalues --- 0.26903 0.27250 0.27932 0.27986 0.28052 Eigenvalues --- 0.29460 0.36825 0.37345 0.39197 0.45605 Eigenvalues --- 0.50321 0.56776 0.61205 0.73322 0.75672 Eigenvalues --- 0.77360 Eigenvectors required to have negative eigenvalues: R10 D1 D5 R18 D6 1 -0.76230 -0.20708 0.19976 0.18794 0.17870 D27 D2 D17 D28 R11 1 -0.17430 -0.16410 0.15174 -0.15065 -0.14707 RFO step: Lambda0=3.356488219D-04 Lambda=-1.73146710D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01039233 RMS(Int)= 0.00009723 Iteration 2 RMS(Cart)= 0.00013312 RMS(Int)= 0.00002550 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79553 0.00051 0.00000 0.00010 0.00010 2.79563 R2 2.62303 0.00273 0.00000 -0.00233 -0.00232 2.62070 R3 2.06033 0.00016 0.00000 0.00033 0.00033 2.06065 R4 2.80987 -0.00006 0.00000 0.00015 0.00015 2.81002 R5 2.53473 -0.00010 0.00000 0.00012 0.00012 2.53485 R6 2.81315 0.00040 0.00000 -0.00193 -0.00194 2.81120 R7 2.53191 -0.00012 0.00000 0.00030 0.00030 2.53221 R8 2.63522 0.00262 0.00000 -0.00397 -0.00397 2.63125 R9 2.06291 0.00025 0.00000 0.00023 0.00023 2.06313 R10 3.57565 -0.00276 0.00000 0.05775 0.05775 3.63340 R11 2.66112 -0.00132 0.00000 0.00434 0.00435 2.66546 R12 2.04899 0.00004 0.00000 0.00033 0.00033 2.04931 R13 2.06082 -0.00003 0.00000 -0.00025 -0.00025 2.06057 R14 2.04400 0.00000 0.00000 -0.00018 -0.00018 2.04381 R15 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 R16 2.04001 0.00000 0.00000 0.00017 0.00017 2.04018 R17 2.04090 0.00000 0.00000 0.00008 0.00008 2.04098 R18 2.78325 0.00298 0.00000 -0.00361 -0.00361 2.77964 R19 2.69591 0.00046 0.00000 -0.00079 -0.00079 2.69512 A1 2.08435 0.00007 0.00000 0.00416 0.00407 2.08843 A2 2.02869 -0.00006 0.00000 0.00037 0.00036 2.02904 A3 2.10152 -0.00012 0.00000 0.00095 0.00093 2.10245 A4 2.00927 0.00000 0.00000 0.00264 0.00259 2.01185 A5 2.12038 0.00007 0.00000 -0.00187 -0.00184 2.11854 A6 2.15342 -0.00006 0.00000 -0.00078 -0.00075 2.15267 A7 2.00829 -0.00012 0.00000 0.00204 0.00197 2.01026 A8 2.16773 0.00001 0.00000 -0.00165 -0.00162 2.16611 A9 2.10710 0.00011 0.00000 -0.00039 -0.00036 2.10673 A10 2.08026 0.00050 0.00000 0.00699 0.00687 2.08712 A11 2.04649 -0.00036 0.00000 -0.00098 -0.00101 2.04547 A12 1.64315 -0.00034 0.00000 -0.01238 -0.01235 1.63080 A13 2.11168 -0.00007 0.00000 -0.00028 -0.00031 2.11137 A14 1.67942 -0.00110 0.00000 -0.00620 -0.00615 1.67327 A15 1.66844 0.00120 0.00000 0.00046 0.00044 1.66887 A16 2.05629 -0.00051 0.00000 0.00285 0.00278 2.05907 A17 2.11023 0.00037 0.00000 0.00128 0.00129 2.11153 A18 2.10396 0.00012 0.00000 -0.00271 -0.00269 2.10127 A19 2.08814 -0.00003 0.00000 0.00149 0.00143 2.08957 A20 2.10239 0.00004 0.00000 0.00088 0.00091 2.10330 A21 2.08496 -0.00001 0.00000 -0.00174 -0.00172 2.08324 A22 2.15366 0.00000 0.00000 0.00041 0.00041 2.15407 A23 2.15591 0.00000 0.00000 -0.00036 -0.00036 2.15555 A24 1.97361 0.00000 0.00000 -0.00005 -0.00005 1.97356 A25 2.15889 0.00000 0.00000 -0.00009 -0.00009 2.15879 A26 2.15176 -0.00001 0.00000 0.00021 0.00021 2.15197 A27 1.97250 0.00000 0.00000 -0.00012 -0.00012 1.97238 A28 2.27889 0.00004 0.00000 0.00279 0.00279 2.28168 A29 2.10374 -0.00410 0.00000 -0.00944 -0.00944 2.09430 D1 -0.49162 -0.00037 0.00000 0.01779 0.01780 -0.47382 D2 2.63404 -0.00010 0.00000 0.01748 0.01748 2.65152 D3 3.03756 -0.00006 0.00000 0.00284 0.00284 3.04041 D4 -0.11997 0.00021 0.00000 0.00253 0.00253 -0.11744 D5 0.50642 0.00023 0.00000 -0.01737 -0.01738 0.48904 D6 -2.76883 0.00020 0.00000 -0.01206 -0.01206 -2.78089 D7 -3.03917 -0.00008 0.00000 -0.00187 -0.00188 -3.04104 D8 -0.03124 -0.00011 0.00000 0.00344 0.00345 -0.02779 D9 -0.01487 0.00032 0.00000 0.00199 0.00198 -0.01289 D10 3.11388 0.00053 0.00000 0.00166 0.00165 3.11553 D11 -3.14019 0.00004 0.00000 0.00232 0.00232 -3.13787 D12 -0.01144 0.00026 0.00000 0.00199 0.00198 -0.00945 D13 -3.13196 -0.00019 0.00000 0.00030 0.00030 -3.13166 D14 0.01988 -0.00016 0.00000 0.00042 0.00043 0.02031 D15 -0.00765 0.00011 0.00000 -0.00001 -0.00001 -0.00767 D16 -3.13900 0.00014 0.00000 0.00012 0.00011 -3.13888 D17 0.53225 0.00000 0.00000 -0.02282 -0.02285 0.50941 D18 -2.92291 0.00026 0.00000 -0.00344 -0.00345 -2.92636 D19 -1.20430 0.00138 0.00000 -0.00965 -0.00963 -1.21393 D20 -2.59698 -0.00021 0.00000 -0.02249 -0.02252 -2.61950 D21 0.23104 0.00005 0.00000 -0.00311 -0.00311 0.22792 D22 1.94966 0.00118 0.00000 -0.00932 -0.00930 1.94036 D23 -0.00659 -0.00009 0.00000 0.00079 0.00079 -0.00580 D24 3.13350 -0.00011 0.00000 0.00005 0.00005 3.13355 D25 3.12147 0.00014 0.00000 0.00045 0.00045 3.12192 D26 -0.02163 0.00012 0.00000 -0.00029 -0.00029 -0.02191 D27 -0.55402 -0.00001 0.00000 0.02481 0.02485 -0.52917 D28 2.75725 0.00010 0.00000 0.01567 0.01570 2.77294 D29 2.91317 -0.00023 0.00000 0.00475 0.00475 2.91793 D30 -0.05875 -0.00012 0.00000 -0.00439 -0.00440 -0.06314 D31 1.16150 -0.00095 0.00000 0.00818 0.00817 1.16967 D32 -1.81042 -0.00084 0.00000 -0.00096 -0.00098 -1.81139 D33 0.96308 0.00054 0.00000 0.01858 0.01859 0.98167 D34 -1.13107 0.00025 0.00000 0.01446 0.01445 -1.11661 D35 3.02142 0.00029 0.00000 0.01581 0.01581 3.03723 D36 0.02707 -0.00015 0.00000 -0.00487 -0.00486 0.02221 D37 -2.98221 -0.00013 0.00000 -0.01033 -0.01032 -2.99253 D38 2.99962 -0.00023 0.00000 0.00464 0.00463 3.00426 D39 -0.00965 -0.00021 0.00000 -0.00082 -0.00083 -0.01048 D40 -1.82699 0.00007 0.00000 -0.02043 -0.02043 -1.84742 Item Value Threshold Converged? Maximum Force 0.004104 0.000450 NO RMS Force 0.000828 0.000300 NO Maximum Displacement 0.037363 0.001800 NO RMS Displacement 0.010397 0.001200 NO Predicted change in Energy= 8.202998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758695 0.237148 -0.035645 2 6 0 0.246314 -0.521580 -0.812087 3 6 0 0.921724 0.242674 -1.894168 4 6 0 0.474230 1.653136 -2.047060 5 6 0 0.003091 2.349020 -0.936861 6 6 0 -0.639189 1.613853 0.081236 7 1 0 -1.333306 -0.331946 0.695818 8 1 0 0.788407 2.181284 -2.949445 9 1 0 -0.008165 3.433297 -0.921142 10 1 0 -1.139468 2.146212 0.890745 11 6 0 1.878968 -0.261053 -2.685062 12 6 0 0.526192 -1.802543 -0.529034 13 1 0 2.249687 -1.273565 -2.600718 14 1 0 2.358381 0.301232 -3.473561 15 1 0 1.257980 -2.388162 -1.064859 16 1 0 0.033494 -2.357752 0.255491 17 16 0 -2.123246 0.265366 -1.923206 18 8 0 -1.257856 1.152790 -2.715164 19 8 0 -2.457682 -1.109619 -2.100959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479383 0.000000 3 C 2.505582 1.486998 0.000000 4 C 2.751530 2.511273 1.487625 0.000000 5 C 2.419196 2.883587 2.489380 1.392397 0.000000 6 C 1.386816 2.478350 2.866845 2.402268 1.410502 7 H 1.090452 2.192017 3.481863 3.838114 3.411624 8 H 3.829284 3.488214 2.211242 1.091763 2.166876 9 H 3.400406 3.964556 3.462881 2.160872 1.084449 10 H 2.155855 3.455017 3.953189 3.387897 2.164883 11 C 3.771588 2.498293 1.339989 2.458547 3.658907 12 C 2.460631 1.341386 2.490572 3.774761 4.204216 13 H 4.232283 2.788940 2.135810 3.467616 4.575887 14 H 4.641070 3.495896 2.135859 2.722604 4.021899 15 H 3.466773 2.138104 2.778871 4.232148 4.902247 16 H 2.728705 2.134606 3.488868 4.645773 4.855547 17 S 2.329310 2.732890 3.045193 2.947563 3.136208 18 O 2.875306 2.947498 2.500583 1.922714 2.486627 19 O 2.994305 3.052634 3.645799 4.028874 4.401445 6 7 8 9 10 6 C 0.000000 7 H 2.155376 0.000000 8 H 3.397799 4.909779 0.000000 9 H 2.171020 4.306694 2.513180 0.000000 10 H 1.090408 2.493359 4.297091 2.493866 0.000000 11 C 4.184351 4.664126 2.687793 4.507871 5.262345 12 C 3.660916 2.668454 4.668835 5.277623 4.514738 13 H 4.886274 4.958996 3.767351 5.483924 5.947400 14 H 4.831664 5.604747 2.504818 4.682436 5.889488 15 H 4.574813 3.747368 4.965078 5.959292 5.489325 16 H 4.031937 2.483127 5.607527 5.909522 4.697348 17 S 2.835248 2.800013 3.633405 3.938716 3.524729 18 O 2.900893 3.720878 2.302146 3.159264 3.742123 19 O 3.935250 3.113030 4.699688 5.294354 4.613937 11 12 13 14 15 11 C 0.000000 12 C 2.975676 0.000000 13 H 1.081539 2.746294 0.000000 14 H 1.080617 4.056232 1.803789 0.000000 15 H 2.745046 1.079617 2.141185 3.774330 0.000000 16 H 4.055708 1.080041 3.774242 5.136256 1.801004 17 S 4.107951 3.638611 4.685070 4.742348 4.382997 18 O 3.440860 4.086072 4.266516 3.791765 4.646642 19 O 4.457328 3.443050 4.736662 5.202788 4.063782 16 17 18 19 16 H 0.000000 17 S 4.034724 0.000000 18 O 4.776639 1.470924 0.000000 19 O 3.649198 1.426194 2.633501 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 -0.268030 -0.099684 1.457682 2 6 0 0.777081 -0.801738 0.680870 3 6 0 1.420788 0.004104 -0.390308 4 6 0 0.906216 1.392520 -0.533647 5 6 0 0.395470 2.054693 0.579652 6 6 0 -0.216191 1.280087 1.587309 7 1 0 -0.818521 -0.702553 2.180588 8 1 0 1.199554 1.943401 -1.429430 9 1 0 0.331485 3.136962 0.604763 10 1 0 -0.746374 1.780232 2.398327 11 6 0 2.405891 -0.445446 -1.179641 12 6 0 1.117201 -2.070117 0.954456 13 1 0 2.824850 -1.439503 -1.101849 14 1 0 2.861956 0.146518 -1.960227 15 1 0 1.879630 -2.614695 0.418071 16 1 0 0.647546 -2.655623 1.731048 17 16 0 -1.621475 -0.120671 -0.437953 18 8 0 -0.795663 0.814789 -1.216776 19 8 0 -1.887721 -1.508602 -0.629760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956269 1.1000857 0.9356458 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 349.4877172898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000282 -0.000682 0.004502 Ang= 0.52 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) = 0.953293317889E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-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 0.000278071 0.000306709 0.000264327 2 6 -0.000092919 0.000032206 -0.000066829 3 6 -0.000188743 0.000089480 0.000032553 4 6 0.000507996 0.000296026 0.000450657 5 6 0.000223913 -0.000126085 -0.000454215 6 6 -0.000075549 -0.000365207 0.000149680 7 1 -0.000026941 -0.000001616 -0.000039762 8 1 -0.000109602 -0.000049283 0.000007507 9 1 -0.000058352 -0.000000879 -0.000041567 10 1 -0.000047607 0.000017773 -0.000024747 11 6 0.000007483 -0.000004357 -0.000029729 12 6 -0.000010479 -0.000018543 -0.000004727 13 1 0.000005417 0.000000275 0.000004542 14 1 -0.000000356 -0.000000267 -0.000004413 15 1 0.000004046 0.000001567 0.000005352 16 1 -0.000002385 -0.000002160 -0.000001643 17 16 0.000124068 0.000034270 -0.000383752 18 8 -0.000495268 -0.000255117 0.000169127 19 8 -0.000042794 0.000045208 -0.000032359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507996 RMS 0.000178549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000783727 RMS 0.000137644 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 --- -0.06777 0.00195 0.00994 0.01089 0.01286 Eigenvalues --- 0.01689 0.01829 0.01933 0.01980 0.02108 Eigenvalues --- 0.02419 0.02898 0.03878 0.04301 0.04451 Eigenvalues --- 0.04617 0.06763 0.07837 0.08142 0.08536 Eigenvalues --- 0.08596 0.10169 0.10425 0.10677 0.10797 Eigenvalues --- 0.10904 0.13789 0.14714 0.14846 0.15769 Eigenvalues --- 0.17983 0.19740 0.26005 0.26384 0.26845 Eigenvalues --- 0.26904 0.27256 0.27932 0.27994 0.28056 Eigenvalues --- 0.29721 0.36837 0.37352 0.39200 0.45607 Eigenvalues --- 0.50322 0.56791 0.61217 0.73306 0.75671 Eigenvalues --- 0.77357 Eigenvectors required to have negative eigenvalues: R10 D1 D5 R18 D27 1 -0.75858 -0.20284 0.19518 0.19354 -0.17810 D6 D2 D17 R11 D28 1 0.17418 -0.16187 0.15552 -0.15075 -0.15026 RFO step: Lambda0=9.179631925D-06 Lambda=-4.46273671D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00204954 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000712 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79563 -0.00003 0.00000 0.00006 0.00006 2.79569 R2 2.62070 -0.00032 0.00000 0.00079 0.00079 2.62150 R3 2.06065 -0.00001 0.00000 -0.00002 -0.00002 2.06063 R4 2.81002 0.00002 0.00000 -0.00003 -0.00004 2.80998 R5 2.53485 0.00002 0.00000 -0.00002 -0.00002 2.53484 R6 2.81120 -0.00012 0.00000 0.00013 0.00013 2.81134 R7 2.53221 0.00003 0.00000 -0.00002 -0.00002 2.53220 R8 2.63125 -0.00036 0.00000 0.00089 0.00089 2.63214 R9 2.06313 -0.00006 0.00000 -0.00008 -0.00008 2.06305 R10 3.63340 0.00050 0.00000 -0.00924 -0.00924 3.62417 R11 2.66546 0.00019 0.00000 -0.00092 -0.00092 2.66454 R12 2.04931 0.00000 0.00000 -0.00002 -0.00002 2.04929 R13 2.06057 0.00001 0.00000 0.00003 0.00003 2.06060 R14 2.04381 0.00000 0.00000 0.00004 0.00004 2.04386 R15 2.04207 0.00000 0.00000 0.00001 0.00001 2.04208 R16 2.04018 0.00000 0.00000 -0.00003 -0.00003 2.04015 R17 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R18 2.77964 -0.00032 0.00000 0.00111 0.00111 2.78075 R19 2.69512 -0.00003 0.00000 0.00021 0.00021 2.69533 A1 2.08843 0.00001 0.00000 -0.00048 -0.00048 2.08795 A2 2.02904 0.00000 0.00000 -0.00005 -0.00005 2.02899 A3 2.10245 0.00002 0.00000 -0.00032 -0.00032 2.10213 A4 2.01185 0.00001 0.00000 -0.00041 -0.00042 2.01144 A5 2.11854 -0.00001 0.00000 0.00033 0.00033 2.11887 A6 2.15267 0.00000 0.00000 0.00009 0.00009 2.15276 A7 2.01026 0.00001 0.00000 -0.00021 -0.00021 2.01005 A8 2.16611 0.00000 0.00000 0.00020 0.00020 2.16631 A9 2.10673 -0.00002 0.00000 0.00002 0.00002 2.10676 A10 2.08712 -0.00004 0.00000 -0.00062 -0.00062 2.08650 A11 2.04547 0.00008 0.00000 0.00030 0.00030 2.04577 A12 1.63080 -0.00003 0.00000 0.00166 0.00166 1.63246 A13 2.11137 -0.00004 0.00000 -0.00005 -0.00004 2.11132 A14 1.67327 0.00021 0.00000 -0.00001 -0.00001 1.67326 A15 1.66887 -0.00021 0.00000 -0.00038 -0.00038 1.66849 A16 2.05907 0.00011 0.00000 -0.00036 -0.00036 2.05871 A17 2.11153 -0.00007 0.00000 -0.00035 -0.00035 2.11118 A18 2.10127 -0.00003 0.00000 0.00050 0.00050 2.10177 A19 2.08957 -0.00005 0.00000 -0.00027 -0.00027 2.08930 A20 2.10330 0.00003 0.00000 -0.00017 -0.00017 2.10313 A21 2.08324 0.00001 0.00000 0.00032 0.00032 2.08356 A22 2.15407 0.00000 0.00000 -0.00007 -0.00007 2.15400 A23 2.15555 0.00000 0.00000 0.00006 0.00006 2.15561 A24 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A25 2.15879 0.00000 0.00000 0.00003 0.00003 2.15883 A26 2.15197 0.00000 0.00000 -0.00003 -0.00003 2.15194 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28168 0.00000 0.00000 -0.00057 -0.00057 2.28111 A29 2.09430 0.00078 0.00000 0.00148 0.00148 2.09578 D1 -0.47382 0.00010 0.00000 -0.00268 -0.00268 -0.47650 D2 2.65152 0.00005 0.00000 -0.00224 -0.00224 2.64928 D3 3.04041 0.00000 0.00000 -0.00023 -0.00023 3.04017 D4 -0.11744 -0.00004 0.00000 0.00021 0.00021 -0.11723 D5 0.48904 -0.00007 0.00000 0.00261 0.00261 0.49165 D6 -2.78089 -0.00008 0.00000 0.00159 0.00159 -2.77931 D7 -3.04104 0.00003 0.00000 0.00011 0.00011 -3.04093 D8 -0.02779 0.00001 0.00000 -0.00091 -0.00091 -0.02870 D9 -0.01289 -0.00006 0.00000 0.00023 0.00023 -0.01266 D10 3.11553 -0.00010 0.00000 0.00076 0.00076 3.11629 D11 -3.13787 -0.00002 0.00000 -0.00023 -0.00022 -3.13809 D12 -0.00945 -0.00005 0.00000 0.00031 0.00031 -0.00915 D13 -3.13166 0.00003 0.00000 -0.00035 -0.00035 -3.13201 D14 0.02031 0.00003 0.00000 -0.00039 -0.00039 0.01991 D15 -0.00767 -0.00002 0.00000 0.00013 0.00013 -0.00754 D16 -3.13888 -0.00002 0.00000 0.00008 0.00008 -3.13880 D17 0.50941 -0.00003 0.00000 0.00237 0.00237 0.51177 D18 -2.92636 -0.00001 0.00000 0.00102 0.00102 -2.92534 D19 -1.21393 -0.00026 0.00000 0.00150 0.00150 -1.21243 D20 -2.61950 0.00000 0.00000 0.00185 0.00185 -2.61765 D21 0.22792 0.00002 0.00000 0.00050 0.00050 0.22843 D22 1.94036 -0.00023 0.00000 0.00099 0.00099 1.94134 D23 -0.00580 0.00001 0.00000 -0.00029 -0.00029 -0.00609 D24 3.13355 0.00001 0.00000 -0.00016 -0.00016 3.13339 D25 3.12192 -0.00002 0.00000 0.00027 0.00027 3.12219 D26 -0.02191 -0.00002 0.00000 0.00040 0.00040 -0.02152 D27 -0.52917 0.00006 0.00000 -0.00263 -0.00263 -0.53180 D28 2.77294 0.00004 0.00000 -0.00125 -0.00125 2.77169 D29 2.91793 0.00001 0.00000 -0.00128 -0.00128 2.91665 D30 -0.06314 -0.00001 0.00000 0.00010 0.00009 -0.06305 D31 1.16967 0.00014 0.00000 -0.00081 -0.00081 1.16886 D32 -1.81139 0.00012 0.00000 0.00056 0.00056 -1.81083 D33 0.98167 -0.00016 0.00000 -0.00508 -0.00508 0.97659 D34 -1.11661 -0.00015 0.00000 -0.00470 -0.00470 -1.12131 D35 3.03723 -0.00011 0.00000 -0.00458 -0.00458 3.03264 D36 0.02221 -0.00001 0.00000 0.00015 0.00015 0.02235 D37 -2.99253 0.00001 0.00000 0.00119 0.00119 -2.99134 D38 3.00426 0.00001 0.00000 -0.00130 -0.00130 3.00296 D39 -0.01048 0.00002 0.00000 -0.00026 -0.00026 -0.01073 D40 -1.84742 -0.00013 0.00000 0.00244 0.00244 -1.84498 Item Value Threshold Converged? Maximum Force 0.000784 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.008983 0.001800 NO RMS Displacement 0.002050 0.001200 NO Predicted change in Energy= 2.359077D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759805 0.237463 -0.036489 2 6 0 0.245741 -0.521616 -0.811950 3 6 0 0.920922 0.242418 -1.894304 4 6 0 0.472604 1.652641 -2.047669 5 6 0 0.003655 2.349051 -0.936279 6 6 0 -0.638434 1.614326 0.081582 7 1 0 -1.334596 -0.331276 0.695090 8 1 0 0.785530 2.180621 -2.950537 9 1 0 -0.006831 3.433328 -0.920922 10 1 0 -1.138143 2.146527 0.891564 11 6 0 1.878066 -0.261207 -2.685370 12 6 0 0.525884 -1.802390 -0.528344 13 1 0 2.249128 -1.273598 -2.600794 14 1 0 2.357137 0.301000 -3.474142 15 1 0 1.257869 -2.388070 -1.063803 16 1 0 0.033227 -2.357359 0.256368 17 16 0 -2.121130 0.263714 -1.922406 18 8 0 -1.256574 1.155404 -2.711566 19 8 0 -2.453392 -1.111186 -2.105713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479414 0.000000 3 C 2.505263 1.486979 0.000000 4 C 2.750710 2.511148 1.487696 0.000000 5 C 2.418946 2.883539 2.489396 1.392870 0.000000 6 C 1.387236 2.478390 2.866679 2.401995 1.410014 7 H 1.090439 2.192000 3.481587 3.837268 3.411222 8 H 3.828263 3.488124 2.211467 1.091721 2.167241 9 H 3.400403 3.964499 3.462673 2.161079 1.084436 10 H 2.156142 3.454864 3.953029 3.387849 2.164655 11 C 3.771419 2.498399 1.339981 2.458618 3.658713 12 C 2.460877 1.341377 2.490610 3.774709 4.203997 13 H 4.232333 2.789086 2.135782 3.467689 4.575625 14 H 4.640778 3.495991 2.135892 2.722724 4.021708 15 H 3.466959 2.138102 2.778980 4.232255 4.902003 16 H 2.729059 2.134576 3.488872 4.645615 4.855263 17 S 2.326065 2.729823 3.042256 2.944871 3.136207 18 O 2.871486 2.945826 2.498590 1.917827 2.482864 19 O 2.994792 3.050694 3.641831 4.025365 4.402033 6 7 8 9 10 6 C 0.000000 7 H 2.155552 0.000000 8 H 3.397368 4.908682 0.000000 9 H 2.170876 4.306588 2.513255 0.000000 10 H 1.090421 2.493332 4.296909 2.494159 0.000000 11 C 4.184067 4.664077 2.688210 4.507294 5.262049 12 C 3.660819 2.668773 4.668919 5.277371 4.514318 13 H 4.886027 4.959224 3.767767 5.483291 5.947052 14 H 4.831298 5.604566 2.505411 4.681747 5.889172 15 H 4.574609 3.747663 4.965461 5.958905 5.488798 16 H 4.031868 2.483632 5.607446 5.909286 4.696868 17 S 2.835226 2.797130 3.630462 3.939503 3.525575 18 O 2.897306 3.717743 2.297469 3.155503 3.738836 19 O 3.937861 3.115199 4.694713 5.295469 4.618035 11 12 13 14 15 11 C 0.000000 12 C 2.975970 0.000000 13 H 1.081562 2.746678 0.000000 14 H 1.080624 4.056533 1.803819 0.000000 15 H 2.745481 1.079602 2.141724 3.774814 0.000000 16 H 4.055996 1.080034 3.774669 5.136549 1.800984 17 S 4.105024 3.635777 4.682167 4.739635 4.380273 18 O 3.439978 4.085604 4.266412 3.790836 4.646908 19 O 4.451965 3.441212 4.731298 5.196927 4.060723 16 17 18 19 16 H 0.000000 17 S 4.032162 0.000000 18 O 4.776162 1.471510 0.000000 19 O 3.649061 1.426306 2.633792 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 -0.269859 -0.096781 1.456939 2 6 0 0.776003 -0.800317 0.682423 3 6 0 1.419452 0.003562 -0.390358 4 6 0 0.903834 1.391360 -0.536622 5 6 0 0.395015 2.055985 0.576690 6 6 0 -0.216434 1.283461 1.585391 7 1 0 -0.820509 -0.698156 2.180948 8 1 0 1.195923 1.940521 -1.433819 9 1 0 0.331603 3.138324 0.599570 10 1 0 -0.746212 1.784776 2.395969 11 6 0 2.404610 -0.447073 -1.178989 12 6 0 1.116578 -2.067962 0.958788 13 1 0 2.824076 -1.440783 -1.099205 14 1 0 2.860308 0.143533 -1.960827 15 1 0 1.879355 -2.613381 0.423784 16 1 0 0.646981 -2.651971 1.736532 17 16 0 -1.619806 -0.123106 -0.437139 18 8 0 -0.795145 0.815359 -1.214672 19 8 0 -1.883583 -1.511182 -0.632116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953070 1.1017077 0.9365240 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 349.5541339020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000721 0.000164 -0.000208 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) = 0.953544573952E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-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 0.000001554 -0.000032818 -0.000009050 2 6 0.000008352 -0.000002621 0.000001083 3 6 -0.000007487 0.000006998 0.000005037 4 6 0.000003663 0.000009451 -0.000007587 5 6 0.000007322 -0.000005178 0.000009287 6 6 -0.000003659 0.000015123 -0.000001542 7 1 -0.000000350 0.000000611 0.000001125 8 1 -0.000002633 -0.000001962 0.000001975 9 1 -0.000003402 0.000001071 -0.000001441 10 1 -0.000002415 0.000000722 -0.000001514 11 6 -0.000000044 -0.000000469 -0.000000381 12 6 -0.000001448 -0.000001192 -0.000001781 13 1 0.000000114 -0.000000330 0.000000071 14 1 0.000000041 0.000000100 -0.000000307 15 1 -0.000000349 -0.000000239 -0.000000152 16 1 0.000000469 0.000000015 0.000000087 17 16 -0.000036720 0.000020594 0.000001038 18 8 0.000020024 -0.000012299 -0.000011521 19 8 0.000016968 0.000002424 0.000015572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036720 RMS 0.000009350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043740 RMS 0.000010567 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 --- -0.06814 0.00175 0.01037 0.01104 0.01306 Eigenvalues --- 0.01683 0.01825 0.01931 0.01979 0.02121 Eigenvalues --- 0.02415 0.02902 0.04014 0.04336 0.04469 Eigenvalues --- 0.04609 0.06778 0.07843 0.08155 0.08536 Eigenvalues --- 0.08596 0.10179 0.10425 0.10678 0.10798 Eigenvalues --- 0.10903 0.13792 0.14726 0.14846 0.15778 Eigenvalues --- 0.17983 0.19941 0.26007 0.26385 0.26845 Eigenvalues --- 0.26904 0.27260 0.27932 0.28004 0.28060 Eigenvalues --- 0.29957 0.36852 0.37353 0.39208 0.45611 Eigenvalues --- 0.50321 0.56798 0.61292 0.73292 0.75670 Eigenvalues --- 0.77355 Eigenvectors required to have negative eigenvalues: R10 D1 D5 R18 D27 1 -0.76264 -0.19846 0.19172 0.19164 -0.18102 D6 D17 D2 R11 D28 1 0.16703 0.15974 -0.15750 -0.14836 -0.14552 RFO step: Lambda0=2.108636335D-09 Lambda=-1.17709434D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062298 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79569 -0.00001 0.00000 -0.00001 -0.00001 2.79568 R2 2.62150 0.00003 0.00000 0.00000 0.00000 2.62150 R3 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R4 2.80998 -0.00001 0.00000 -0.00001 -0.00001 2.80997 R5 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R6 2.81134 0.00000 0.00000 -0.00001 -0.00001 2.81133 R7 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R8 2.63214 0.00000 0.00000 -0.00002 -0.00002 2.63212 R9 2.06305 0.00000 0.00000 -0.00002 -0.00002 2.06304 R10 3.62417 0.00000 0.00000 0.00010 0.00010 3.62427 R11 2.66454 0.00001 0.00000 0.00003 0.00003 2.66457 R12 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.78075 0.00001 0.00000 0.00000 0.00000 2.78075 R19 2.69533 -0.00001 0.00000 0.00000 0.00000 2.69533 A1 2.08795 0.00000 0.00000 0.00005 0.00005 2.08800 A2 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A3 2.10213 0.00000 0.00000 0.00000 0.00000 2.10214 A4 2.01144 -0.00001 0.00000 -0.00001 -0.00001 2.01143 A5 2.11887 0.00001 0.00000 0.00001 0.00001 2.11887 A6 2.15276 0.00000 0.00000 0.00001 0.00001 2.15277 A7 2.01005 0.00002 0.00000 0.00003 0.00003 2.01008 A8 2.16631 -0.00001 0.00000 -0.00001 -0.00001 2.16630 A9 2.10676 -0.00001 0.00000 -0.00002 -0.00002 2.10674 A10 2.08650 0.00000 0.00000 -0.00007 -0.00007 2.08643 A11 2.04577 -0.00001 0.00000 0.00002 0.00002 2.04579 A12 1.63246 0.00001 0.00000 -0.00004 -0.00004 1.63242 A13 2.11132 0.00001 0.00000 0.00006 0.00006 2.11138 A14 1.67326 -0.00002 0.00000 0.00016 0.00016 1.67342 A15 1.66849 0.00000 0.00000 -0.00016 -0.00016 1.66834 A16 2.05871 -0.00001 0.00000 -0.00001 -0.00001 2.05871 A17 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A18 2.10177 0.00001 0.00000 -0.00002 -0.00002 2.10175 A19 2.08930 0.00001 0.00000 0.00001 0.00001 2.08931 A20 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A21 2.08356 0.00000 0.00000 -0.00002 -0.00002 2.08354 A22 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15194 0.00000 0.00000 0.00000 0.00000 2.15193 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28111 0.00001 0.00000 0.00000 0.00000 2.28111 A29 2.09578 -0.00003 0.00000 0.00012 0.00012 2.09589 D1 -0.47650 0.00000 0.00000 0.00044 0.00044 -0.47606 D2 2.64928 0.00000 0.00000 0.00053 0.00053 2.64981 D3 3.04017 0.00000 0.00000 0.00028 0.00028 3.04045 D4 -0.11723 0.00000 0.00000 0.00037 0.00037 -0.11687 D5 0.49165 0.00000 0.00000 -0.00014 -0.00014 0.49151 D6 -2.77931 0.00000 0.00000 -0.00020 -0.00020 -2.77951 D7 -3.04093 0.00000 0.00000 0.00004 0.00004 -3.04090 D8 -0.02870 0.00000 0.00000 -0.00003 -0.00003 -0.02873 D9 -0.01266 0.00001 0.00000 -0.00055 -0.00055 -0.01321 D10 3.11629 0.00001 0.00000 -0.00063 -0.00063 3.11566 D11 -3.13809 0.00000 0.00000 -0.00065 -0.00065 -3.13874 D12 -0.00915 0.00000 0.00000 -0.00072 -0.00072 -0.00987 D13 -3.13201 0.00000 0.00000 -0.00009 -0.00009 -3.13209 D14 0.01991 0.00000 0.00000 -0.00006 -0.00006 0.01985 D15 -0.00754 0.00000 0.00000 0.00001 0.00001 -0.00752 D16 -3.13880 0.00000 0.00000 0.00004 0.00004 -3.13876 D17 0.51177 0.00000 0.00000 0.00041 0.00041 0.51219 D18 -2.92534 0.00001 0.00000 0.00046 0.00046 -2.92488 D19 -1.21243 0.00002 0.00000 0.00026 0.00026 -1.21216 D20 -2.61765 0.00000 0.00000 0.00049 0.00049 -2.61716 D21 0.22843 0.00000 0.00000 0.00053 0.00053 0.22896 D22 1.94134 0.00001 0.00000 0.00033 0.00033 1.94168 D23 -0.00609 0.00000 0.00000 -0.00001 -0.00001 -0.00610 D24 3.13339 0.00000 0.00000 0.00000 0.00000 3.13338 D25 3.12219 0.00000 0.00000 -0.00009 -0.00009 3.12210 D26 -0.02152 0.00000 0.00000 -0.00008 -0.00008 -0.02160 D27 -0.53180 0.00000 0.00000 -0.00010 -0.00010 -0.53190 D28 2.77169 0.00000 0.00000 0.00005 0.00005 2.77174 D29 2.91665 0.00000 0.00000 -0.00014 -0.00014 2.91651 D30 -0.06305 0.00000 0.00000 0.00001 0.00001 -0.06303 D31 1.16886 0.00000 0.00000 -0.00007 -0.00007 1.16879 D32 -1.81083 0.00001 0.00000 0.00008 0.00008 -1.81075 D33 0.97659 0.00004 0.00000 0.00107 0.00107 0.97766 D34 -1.12131 0.00004 0.00000 0.00113 0.00113 -1.12019 D35 3.03264 0.00003 0.00000 0.00107 0.00107 3.03371 D36 0.02235 0.00001 0.00000 -0.00002 -0.00002 0.02233 D37 -2.99134 0.00000 0.00000 0.00004 0.00004 -2.99129 D38 3.00296 0.00000 0.00000 -0.00017 -0.00017 3.00279 D39 -0.01073 0.00000 0.00000 -0.00011 -0.00011 -0.01084 D40 -1.84498 0.00004 0.00000 0.00025 0.00025 -1.84473 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003390 0.001800 NO RMS Displacement 0.000623 0.001200 YES Predicted change in Energy=-5.780043D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759650 0.237418 -0.036517 2 6 0 0.245763 -0.521683 -0.812118 3 6 0 0.921100 0.242466 -1.894285 4 6 0 0.472547 1.652586 -2.047855 5 6 0 0.003601 2.349025 -0.936498 6 6 0 -0.638373 1.614299 0.081454 7 1 0 -1.334381 -0.331316 0.695118 8 1 0 0.785266 2.180461 -2.950845 9 1 0 -0.007115 3.433303 -0.921268 10 1 0 -1.138119 2.146525 0.891400 11 6 0 1.878652 -0.260958 -2.684988 12 6 0 0.525587 -1.802603 -0.528856 13 1 0 2.249962 -1.273240 -2.600207 14 1 0 2.357842 0.301319 -3.473636 15 1 0 1.257415 -2.388326 -1.064483 16 1 0 0.032784 -2.357659 0.255704 17 16 0 -2.121614 0.264200 -1.922078 18 8 0 -1.256532 1.154873 -2.711807 19 8 0 -2.453875 -1.110897 -2.103919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479408 0.000000 3 C 2.505244 1.486973 0.000000 4 C 2.750725 2.511160 1.487690 0.000000 5 C 2.418966 2.883588 2.489327 1.392857 0.000000 6 C 1.387237 2.478425 2.866605 2.401992 1.410028 7 H 1.090442 2.191998 3.481584 3.837285 3.411245 8 H 3.828249 3.488094 2.211469 1.091712 2.167258 9 H 3.400407 3.964565 3.462627 2.161071 1.084438 10 H 2.156144 3.454916 3.952956 3.387837 2.164657 11 C 3.771394 2.498388 1.339983 2.458601 3.658557 12 C 2.460877 1.341377 2.490609 3.774719 4.204123 13 H 4.232300 2.789070 2.135782 3.467673 4.575464 14 H 4.640757 3.495981 2.135894 2.722703 4.021519 15 H 3.466958 2.138103 2.778983 4.232259 4.902135 16 H 2.729061 2.134575 3.488869 4.645626 4.855417 17 S 2.326156 2.730219 3.042918 2.945014 3.135984 18 O 2.871548 2.945598 2.498582 1.917881 2.483074 19 O 2.993744 3.050240 3.642251 4.025410 4.401490 6 7 8 9 10 6 C 0.000000 7 H 2.155558 0.000000 8 H 3.397370 4.908663 0.000000 9 H 2.170878 4.306587 2.513297 0.000000 10 H 1.090423 2.493340 4.296907 2.494139 0.000000 11 C 4.183922 4.664080 2.688252 4.507149 5.261885 12 C 3.660942 2.668760 4.668861 5.277543 4.514494 13 H 4.885864 4.959224 3.767802 5.483136 5.946865 14 H 4.831137 5.604574 2.505490 4.681552 5.888979 15 H 4.574734 3.747651 4.965391 5.959103 5.488983 16 H 4.032030 2.483604 5.607381 5.909492 4.697106 17 S 2.834945 2.797157 3.630478 3.939027 3.525063 18 O 2.897499 3.717789 2.297371 3.155680 3.739050 19 O 3.936826 3.113779 4.694929 5.294813 4.616703 11 12 13 14 15 11 C 0.000000 12 C 2.975963 0.000000 13 H 1.081561 2.746669 0.000000 14 H 1.080622 4.056522 1.803816 0.000000 15 H 2.745482 1.079602 2.141733 3.774805 0.000000 16 H 4.055990 1.080036 3.774662 5.136539 1.800987 17 S 4.106087 3.635989 4.683402 4.740699 4.380548 18 O 3.440157 4.085081 4.266578 3.791126 4.646275 19 O 4.453182 3.440418 4.732731 5.198374 4.060286 16 17 18 19 16 H 0.000000 17 S 4.032159 0.000000 18 O 4.775598 1.471508 0.000000 19 O 3.647699 1.426308 2.633794 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 -0.270273 -0.097729 1.456600 2 6 0 0.775816 -0.800825 0.682004 3 6 0 1.419891 0.003812 -0.389823 4 6 0 0.904096 1.391579 -0.535713 5 6 0 0.394767 2.055572 0.577727 6 6 0 -0.217016 1.282453 1.585788 7 1 0 -0.821186 -0.699527 2.180062 8 1 0 1.196384 1.941157 -1.432578 9 1 0 0.331103 3.137887 0.601086 10 1 0 -0.747205 1.783309 2.396384 11 6 0 2.405807 -0.446130 -1.177907 12 6 0 1.115971 -2.068788 0.957430 13 1 0 2.825489 -1.439762 -1.098310 14 1 0 2.861967 0.145015 -1.959066 15 1 0 1.878842 -2.613934 0.422282 16 1 0 0.645887 -2.653352 1.734465 17 16 0 -1.620028 -0.122457 -0.437747 18 8 0 -0.794448 0.815487 -1.214929 19 8 0 -1.883700 -1.510630 -0.632196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955799 1.1016128 0.9363894 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 349.5550866425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000256 0.000163 0.000024 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540737783E-02 A.U. after 12 cycles NFock= 11 Conv=0.67D-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 0.000000130 0.000001132 0.000003725 2 6 -0.000001634 0.000003384 -0.000000323 3 6 -0.000001316 -0.000001628 -0.000001928 4 6 0.000011162 -0.000002503 0.000001521 5 6 -0.000008194 -0.000000352 0.000002395 6 6 0.000002429 0.000006759 -0.000000578 7 1 0.000000489 -0.000000568 0.000000536 8 1 0.000000972 0.000001632 0.000000865 9 1 0.000000363 0.000000085 0.000000807 10 1 0.000000210 0.000000328 0.000000262 11 6 -0.000001137 -0.000000468 -0.000001303 12 6 -0.000000323 -0.000000165 0.000000096 13 1 -0.000000066 -0.000000011 -0.000000133 14 1 -0.000000034 -0.000000056 -0.000000003 15 1 0.000000068 -0.000000045 -0.000000004 16 1 -0.000000292 -0.000000078 -0.000000096 17 16 0.000010392 -0.000010358 0.000009693 18 8 -0.000004991 0.000005546 -0.000008792 19 8 -0.000008227 -0.000002635 -0.000006741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011162 RMS 0.000003901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019501 RMS 0.000004047 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 --- -0.06600 -0.00074 0.00996 0.01097 0.01297 Eigenvalues --- 0.01675 0.01819 0.01928 0.01979 0.02128 Eigenvalues --- 0.02441 0.02901 0.04110 0.04413 0.04589 Eigenvalues --- 0.04876 0.06782 0.07850 0.08278 0.08537 Eigenvalues --- 0.08596 0.10189 0.10425 0.10678 0.10799 Eigenvalues --- 0.10903 0.13796 0.14733 0.14848 0.15786 Eigenvalues --- 0.17983 0.20248 0.26009 0.26387 0.26845 Eigenvalues --- 0.26904 0.27261 0.27932 0.28012 0.28064 Eigenvalues --- 0.30092 0.36864 0.37351 0.39217 0.45613 Eigenvalues --- 0.50319 0.56803 0.61362 0.73277 0.75669 Eigenvalues --- 0.77353 Eigenvectors required to have negative eigenvalues: R10 D1 D5 R18 D27 1 -0.76772 -0.19718 0.19002 0.18970 -0.18024 D6 D17 D2 R11 D28 1 0.16411 0.15848 -0.15752 -0.14747 -0.14326 RFO step: Lambda0=5.290435520D-10 Lambda=-7.39599556D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15186506 RMS(Int)= 0.01002105 Iteration 2 RMS(Cart)= 0.01899479 RMS(Int)= 0.00118948 Iteration 3 RMS(Cart)= 0.00019072 RMS(Int)= 0.00118484 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00118484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79568 0.00000 0.00000 0.00060 0.00013 2.79581 R2 2.62150 0.00000 0.00000 0.00186 0.00256 2.62406 R3 2.06064 0.00000 0.00000 0.00045 0.00045 2.06108 R4 2.80997 0.00000 0.00000 0.00104 -0.00021 2.80976 R5 2.53484 0.00000 0.00000 0.00116 0.00116 2.53600 R6 2.81133 0.00000 0.00000 0.00101 0.00041 2.81174 R7 2.53220 0.00000 0.00000 -0.00150 -0.00150 2.53070 R8 2.63212 0.00001 0.00000 0.00369 0.00419 2.63631 R9 2.06304 0.00000 0.00000 -0.00028 -0.00028 2.06276 R10 3.62427 0.00001 0.00000 -0.02689 -0.02689 3.59738 R11 2.66457 -0.00001 0.00000 -0.00491 -0.00366 2.66090 R12 2.04929 0.00000 0.00000 -0.00022 -0.00022 2.04907 R13 2.06060 0.00000 0.00000 0.00026 0.00026 2.06086 R14 2.04385 0.00000 0.00000 -0.00059 -0.00059 2.04327 R15 2.04208 0.00000 0.00000 -0.00025 -0.00025 2.04183 R16 2.04015 0.00000 0.00000 0.00025 0.00025 2.04040 R17 2.04097 0.00000 0.00000 0.00059 0.00059 2.04156 R18 2.78075 0.00001 0.00000 0.00371 0.00371 2.78446 R19 2.69533 0.00001 0.00000 -0.00180 -0.00180 2.69353 A1 2.08800 0.00000 0.00000 0.01697 0.01397 2.10197 A2 2.02899 0.00000 0.00000 -0.00356 -0.00211 2.02689 A3 2.10214 0.00000 0.00000 -0.00564 -0.00438 2.09775 A4 2.01143 0.00000 0.00000 0.00320 -0.00229 2.00913 A5 2.11887 0.00000 0.00000 0.00177 0.00430 2.12318 A6 2.15277 0.00000 0.00000 -0.00453 -0.00200 2.15077 A7 2.01008 -0.00001 0.00000 -0.00456 -0.01022 1.99986 A8 2.16630 0.00000 0.00000 0.00381 0.00627 2.17257 A9 2.10674 0.00000 0.00000 0.00030 0.00277 2.10951 A10 2.08643 0.00000 0.00000 -0.01937 -0.02203 2.06440 A11 2.04579 0.00000 0.00000 0.01141 0.01249 2.05828 A12 1.63242 -0.00001 0.00000 0.01527 0.01558 1.64799 A13 2.11138 -0.00001 0.00000 -0.00108 -0.00001 2.11138 A14 1.67342 0.00001 0.00000 0.03136 0.03166 1.70509 A15 1.66834 0.00000 0.00000 -0.01683 -0.01703 1.65131 A16 2.05871 0.00001 0.00000 0.00038 -0.00091 2.05780 A17 2.11118 0.00000 0.00000 0.00050 0.00112 2.11230 A18 2.10175 0.00000 0.00000 0.00061 0.00127 2.10302 A19 2.08931 0.00000 0.00000 0.00172 0.00064 2.08996 A20 2.10313 0.00000 0.00000 -0.00273 -0.00221 2.10092 A21 2.08354 0.00000 0.00000 0.00131 0.00190 2.08544 A22 2.15400 0.00000 0.00000 0.00066 0.00066 2.15467 A23 2.15561 0.00000 0.00000 -0.00007 -0.00007 2.15555 A24 1.97357 0.00000 0.00000 -0.00060 -0.00060 1.97297 A25 2.15883 0.00000 0.00000 0.00007 0.00007 2.15890 A26 2.15193 0.00000 0.00000 0.00045 0.00045 2.15238 A27 1.97238 0.00000 0.00000 -0.00054 -0.00054 1.97184 A28 2.28111 0.00000 0.00000 0.01049 0.01049 2.29161 A29 2.09589 0.00000 0.00000 0.00395 0.00395 2.09984 D1 -0.47606 0.00000 0.00000 0.15565 0.15570 -0.32036 D2 2.64981 0.00000 0.00000 0.18606 0.18631 2.83612 D3 3.04045 0.00000 0.00000 0.13530 0.13505 -3.10768 D4 -0.11687 0.00000 0.00000 0.16571 0.16567 0.04880 D5 0.49151 0.00000 0.00000 -0.02473 -0.02551 0.46600 D6 -2.77951 0.00000 0.00000 -0.02198 -0.02238 -2.80189 D7 -3.04090 0.00000 0.00000 -0.00278 -0.00332 -3.04421 D8 -0.02873 0.00000 0.00000 -0.00003 -0.00019 -0.02892 D9 -0.01321 0.00000 0.00000 -0.20955 -0.20921 -0.22242 D10 3.11566 0.00000 0.00000 -0.25022 -0.25009 2.86557 D11 -3.13874 0.00000 0.00000 -0.24069 -0.24043 2.90402 D12 -0.00987 0.00000 0.00000 -0.28136 -0.28131 -0.29117 D13 -3.13209 0.00000 0.00000 -0.02854 -0.02861 3.12249 D14 0.01985 0.00000 0.00000 -0.02599 -0.02606 -0.00621 D15 -0.00752 0.00000 0.00000 0.00447 0.00454 -0.00299 D16 -3.13876 0.00000 0.00000 0.00702 0.00708 -3.13168 D17 0.51219 0.00000 0.00000 0.15326 0.15277 0.66496 D18 -2.92488 0.00000 0.00000 0.12036 0.12021 -2.80468 D19 -1.21216 -0.00001 0.00000 0.11091 0.11098 -1.10119 D20 -2.61716 0.00000 0.00000 0.19239 0.19199 -2.42517 D21 0.22896 0.00000 0.00000 0.15949 0.15943 0.38839 D22 1.94168 -0.00001 0.00000 0.15004 0.15020 2.09188 D23 -0.00610 0.00000 0.00000 0.00372 0.00400 -0.00210 D24 3.13338 0.00000 0.00000 0.00572 0.00599 3.13938 D25 3.12210 0.00000 0.00000 -0.03912 -0.03940 3.08270 D26 -0.02160 0.00000 0.00000 -0.03713 -0.03740 -0.05900 D27 -0.53190 0.00000 0.00000 -0.02312 -0.02225 -0.55415 D28 2.77174 0.00000 0.00000 -0.03359 -0.03304 2.73870 D29 2.91651 0.00000 0.00000 0.00906 0.00935 2.92586 D30 -0.06303 0.00000 0.00000 -0.00142 -0.00144 -0.06447 D31 1.16879 0.00000 0.00000 0.00954 0.00962 1.17841 D32 -1.81075 0.00000 0.00000 -0.00093 -0.00117 -1.81193 D33 0.97766 -0.00001 0.00000 0.08346 0.08254 1.06020 D34 -1.12019 -0.00001 0.00000 0.09662 0.09752 -1.02267 D35 3.03371 -0.00001 0.00000 0.09516 0.09517 3.12888 D36 0.02233 0.00000 0.00000 -0.03927 -0.03929 -0.01695 D37 -2.99129 0.00000 0.00000 -0.04168 -0.04209 -3.03338 D38 3.00279 0.00000 0.00000 -0.02886 -0.02857 2.97422 D39 -0.01084 0.00000 0.00000 -0.03128 -0.03137 -0.04221 D40 -1.84473 -0.00002 0.00000 -0.19443 -0.19443 -2.03916 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.454724 0.001800 NO RMS Displacement 0.164980 0.001200 NO Predicted change in Energy=-2.081300D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685131 0.258719 0.003632 2 6 0 0.238455 -0.526011 -0.844924 3 6 0 0.952542 0.254466 -1.889765 4 6 0 0.414948 1.623376 -2.115490 5 6 0 -0.021724 2.352735 -1.009333 6 6 0 -0.573454 1.641064 0.073180 7 1 0 -1.193013 -0.291149 0.796903 8 1 0 0.662626 2.121516 -3.054652 9 1 0 -0.068812 3.435676 -1.037113 10 1 0 -1.015358 2.188770 0.906284 11 6 0 2.033699 -0.176898 -2.551921 12 6 0 0.393765 -1.848787 -0.680331 13 1 0 2.490592 -1.142134 -2.382595 14 1 0 2.539422 0.403199 -3.310333 15 1 0 1.044960 -2.456044 -1.291073 16 1 0 -0.130993 -2.418829 0.072554 17 16 0 -2.145292 0.215491 -1.816440 18 8 0 -1.288783 1.015997 -2.709022 19 8 0 -2.627588 -1.121365 -1.925246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479479 0.000000 3 C 2.503386 1.486862 0.000000 4 C 2.750117 2.503069 1.487910 0.000000 5 C 2.418907 2.895152 2.475296 1.395074 0.000000 6 C 1.388592 2.489643 2.846835 2.401568 1.408090 7 H 1.090678 2.190858 3.481277 3.838356 3.409477 8 H 3.826168 3.474511 2.219660 1.091565 2.169130 9 H 3.399420 3.978231 3.448229 2.163644 1.084320 10 H 2.156138 3.465374 3.928365 3.390659 2.164205 11 C 3.756680 2.501723 1.339188 2.460043 3.606021 12 C 2.464427 1.341994 2.489706 3.757133 4.234816 13 H 4.212087 2.795739 2.135174 3.468095 4.517930 14 H 4.626119 3.498017 2.135022 2.725778 3.956609 15 H 3.469786 2.138814 2.777380 4.209305 4.933716 16 H 2.735157 2.135654 3.488732 4.628716 4.893899 17 S 2.333795 2.678791 3.098947 2.937074 3.119099 18 O 2.880340 2.860964 2.504926 1.903652 2.506242 19 O 3.065671 3.120216 3.835558 4.102052 4.438333 6 7 8 9 10 6 C 0.000000 7 H 2.154315 0.000000 8 H 3.397361 4.909056 0.000000 9 H 2.169804 4.303100 2.516442 0.000000 10 H 1.090561 2.488679 4.302228 2.495499 0.000000 11 C 4.122303 4.651811 2.723103 4.445884 5.181922 12 C 3.698966 2.669517 4.633897 5.316655 4.561232 13 H 4.813044 4.939871 3.800596 5.414537 5.848361 14 H 4.761351 5.593083 2.557411 4.600688 5.796946 15 H 4.611588 3.748992 4.920412 6.001446 5.536027 16 H 4.083932 2.485879 5.569918 5.959066 4.765205 17 S 2.841407 2.827203 3.612549 3.910079 3.547366 18 O 2.939907 3.742902 2.269280 3.184094 3.810590 19 O 3.980476 3.187061 4.755770 5.301202 4.644765 11 12 13 14 15 11 C 0.000000 12 C 2.997907 0.000000 13 H 1.081251 2.791728 0.000000 14 H 1.080489 4.073352 1.803091 0.000000 15 H 2.786010 1.079733 2.237774 3.806061 0.000000 16 H 4.074312 1.080349 3.811878 5.151590 1.801035 17 S 4.261322 3.463928 4.863650 4.920721 4.194141 18 O 3.533634 3.892756 4.364374 3.923296 4.417240 19 O 4.797118 3.347765 5.138615 5.562442 3.958681 16 17 18 19 16 H 0.000000 17 S 3.816457 0.000000 18 O 4.568991 1.473473 0.000000 19 O 3.450740 1.425354 2.641027 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 -0.257308 -0.017866 1.463864 2 6 0 0.597795 -0.915163 0.656081 3 6 0 1.463610 -0.232538 -0.341488 4 6 0 1.125121 1.196604 -0.579930 5 6 0 0.730899 1.973230 0.509874 6 6 0 0.032900 1.337048 1.554281 7 1 0 -0.875076 -0.498382 2.223500 8 1 0 1.486245 1.661045 -1.499385 9 1 0 0.829428 3.052908 0.491542 10 1 0 -0.376085 1.935405 2.369158 11 6 0 2.511637 -0.801309 -0.951049 12 6 0 0.567292 -2.247478 0.814048 13 1 0 2.826800 -1.819409 -0.768712 14 1 0 3.129424 -0.290682 -1.675656 15 1 0 1.163705 -2.933575 0.231479 16 1 0 -0.067707 -2.745586 1.532253 17 16 0 -1.611497 0.140706 -0.430239 18 8 0 -0.610155 0.823637 -1.268119 19 8 0 -2.260401 -1.119659 -0.578686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3512996 1.0779857 0.9057740 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 349.1378035502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995830 0.005560 0.011575 0.090320 Ang= 10.47 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) = 0.104632528545E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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 0.000530852 0.000307704 -0.000111510 2 6 -0.000069786 -0.000764557 0.000646247 3 6 0.000610194 -0.000301389 0.000226858 4 6 -0.000053459 0.001169074 0.000108455 5 6 0.000184842 0.000308056 -0.001762632 6 6 -0.000553125 -0.002450168 0.000765157 7 1 -0.000339778 0.000133037 -0.000523073 8 1 0.000519164 -0.000579555 -0.000068221 9 1 -0.000017971 -0.000107981 -0.000120181 10 1 -0.000125667 -0.000069306 -0.000152851 11 6 -0.000894741 -0.000556515 -0.000264132 12 6 0.000874042 0.000559286 0.000200863 13 1 -0.000140271 -0.000022462 0.000024014 14 1 0.000026733 0.000066513 0.000048566 15 1 0.000060174 0.000145495 0.000075091 16 1 0.000057558 0.000006653 0.000009657 17 16 -0.002081261 0.000326492 -0.003074248 18 8 -0.000609391 0.000852780 0.002574901 19 8 0.002021892 0.000976840 0.001397040 ------------------------------------------------------------------- Cartesian Forces: Max 0.003074248 RMS 0.000893260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004023793 RMS 0.000838442 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 --- -0.06599 0.00228 0.01027 0.01113 0.01311 Eigenvalues --- 0.01675 0.01819 0.01929 0.01980 0.02126 Eigenvalues --- 0.02442 0.02901 0.04113 0.04413 0.04590 Eigenvalues --- 0.04920 0.06784 0.07839 0.08311 0.08537 Eigenvalues --- 0.08596 0.10191 0.10433 0.10678 0.10800 Eigenvalues --- 0.10908 0.13776 0.14704 0.14819 0.15735 Eigenvalues --- 0.17962 0.20340 0.25998 0.26393 0.26845 Eigenvalues --- 0.26903 0.27246 0.27932 0.28013 0.28064 Eigenvalues --- 0.30132 0.36858 0.37338 0.39156 0.45598 Eigenvalues --- 0.50316 0.56763 0.61370 0.73277 0.75658 Eigenvalues --- 0.77366 Eigenvectors required to have negative eigenvalues: R10 D1 D5 R18 D27 1 -0.76752 -0.19709 0.19224 0.18962 -0.17808 D6 D17 D2 R11 D28 1 0.16610 0.15813 -0.15757 -0.14772 -0.14091 RFO step: Lambda0=1.313913773D-06 Lambda=-1.40021894D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10335185 RMS(Int)= 0.00249176 Iteration 2 RMS(Cart)= 0.00383971 RMS(Int)= 0.00047083 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00047082 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79581 -0.00075 0.00000 -0.00062 -0.00079 2.79502 R2 2.62406 -0.00076 0.00000 -0.00300 -0.00270 2.62136 R3 2.06108 -0.00029 0.00000 -0.00058 -0.00058 2.06050 R4 2.80976 -0.00039 0.00000 0.00080 0.00030 2.81007 R5 2.53600 -0.00055 0.00000 -0.00099 -0.00099 2.53501 R6 2.81174 0.00116 0.00000 0.00098 0.00072 2.81247 R7 2.53070 -0.00055 0.00000 0.00074 0.00074 2.53144 R8 2.63631 -0.00135 0.00000 -0.00344 -0.00326 2.63305 R9 2.06276 -0.00009 0.00000 -0.00001 -0.00001 2.06274 R10 3.59738 -0.00037 0.00000 0.01561 0.01561 3.61299 R11 2.66090 0.00195 0.00000 0.00304 0.00354 2.66444 R12 2.04907 -0.00010 0.00000 -0.00018 -0.00018 2.04889 R13 2.06086 -0.00010 0.00000 -0.00015 -0.00015 2.06072 R14 2.04327 -0.00004 0.00000 0.00043 0.00043 2.04369 R15 2.04183 0.00001 0.00000 0.00015 0.00015 2.04197 R16 2.04040 -0.00009 0.00000 -0.00022 -0.00022 2.04018 R17 2.04156 -0.00002 0.00000 -0.00039 -0.00039 2.04117 R18 2.78446 -0.00169 0.00000 -0.00335 -0.00335 2.78111 R19 2.69353 -0.00171 0.00000 0.00050 0.00050 2.69403 A1 2.10197 -0.00016 0.00000 -0.00638 -0.00748 2.09448 A2 2.02689 0.00019 0.00000 0.00085 0.00141 2.02829 A3 2.09775 -0.00002 0.00000 0.00227 0.00277 2.10053 A4 2.00913 -0.00033 0.00000 0.00442 0.00226 2.01139 A5 2.12318 0.00081 0.00000 -0.00297 -0.00197 2.12121 A6 2.15077 -0.00048 0.00000 -0.00120 -0.00020 2.15057 A7 1.99986 0.00098 0.00000 0.01139 0.00913 2.00899 A8 2.17257 -0.00104 0.00000 -0.00688 -0.00587 2.16670 A9 2.10951 0.00006 0.00000 -0.00343 -0.00241 2.10709 A10 2.06440 -0.00036 0.00000 0.01524 0.01415 2.07855 A11 2.05828 -0.00079 0.00000 -0.01114 -0.01072 2.04755 A12 1.64799 0.00199 0.00000 -0.00237 -0.00218 1.64582 A13 2.11138 0.00119 0.00000 0.00238 0.00284 2.11421 A14 1.70509 -0.00220 0.00000 -0.02919 -0.02906 1.67602 A15 1.65131 0.00010 0.00000 0.01200 0.01195 1.66325 A16 2.05780 -0.00076 0.00000 0.00057 0.00003 2.05782 A17 2.11230 0.00017 0.00000 -0.00064 -0.00038 2.11191 A18 2.10302 0.00059 0.00000 -0.00104 -0.00077 2.10225 A19 2.08996 0.00087 0.00000 0.00179 0.00135 2.09131 A20 2.10092 -0.00040 0.00000 0.00083 0.00104 2.10196 A21 2.08544 -0.00043 0.00000 -0.00281 -0.00257 2.08288 A22 2.15467 -0.00013 0.00000 -0.00087 -0.00087 2.15380 A23 2.15555 0.00003 0.00000 0.00028 0.00028 2.15582 A24 1.97297 0.00011 0.00000 0.00059 0.00059 1.97356 A25 2.15890 -0.00014 0.00000 -0.00029 -0.00029 2.15860 A26 2.15238 0.00009 0.00000 -0.00025 -0.00025 2.15213 A27 1.97184 0.00005 0.00000 0.00056 0.00056 1.97240 A28 2.29161 0.00096 0.00000 -0.00462 -0.00462 2.28698 A29 2.09984 -0.00032 0.00000 0.00041 0.00041 2.10025 D1 -0.32036 -0.00053 0.00000 -0.09476 -0.09463 -0.41500 D2 2.83612 -0.00038 0.00000 -0.11308 -0.11297 2.72315 D3 -3.10768 -0.00054 0.00000 -0.08549 -0.08550 3.09000 D4 0.04880 -0.00039 0.00000 -0.10381 -0.10384 -0.05504 D5 0.46600 -0.00019 0.00000 0.01301 0.01273 0.47873 D6 -2.80189 0.00019 0.00000 0.01110 0.01093 -2.79096 D7 -3.04421 -0.00014 0.00000 0.00298 0.00283 -3.04139 D8 -0.02892 0.00024 0.00000 0.00107 0.00103 -0.02789 D9 -0.22242 0.00100 0.00000 0.13049 0.13053 -0.09189 D10 2.86557 0.00106 0.00000 0.15356 0.15357 3.01914 D11 2.90402 0.00086 0.00000 0.14912 0.14920 3.05321 D12 -0.29117 0.00092 0.00000 0.17219 0.17223 -0.11894 D13 3.12249 0.00002 0.00000 0.01757 0.01756 3.14004 D14 -0.00621 -0.00012 0.00000 0.01557 0.01555 0.00935 D15 -0.00299 0.00018 0.00000 -0.00231 -0.00229 -0.00528 D16 -3.13168 0.00004 0.00000 -0.00431 -0.00429 -3.13597 D17 0.66496 -0.00055 0.00000 -0.09672 -0.09685 0.56810 D18 -2.80468 -0.00016 0.00000 -0.07536 -0.07541 -2.88009 D19 -1.10119 0.00092 0.00000 -0.06462 -0.06459 -1.16577 D20 -2.42517 -0.00057 0.00000 -0.11874 -0.11890 -2.54407 D21 0.38839 -0.00019 0.00000 -0.09738 -0.09746 0.29093 D22 2.09188 0.00090 0.00000 -0.08664 -0.08663 2.00524 D23 -0.00210 0.00002 0.00000 -0.00091 -0.00078 -0.00288 D24 3.13938 0.00002 0.00000 -0.00240 -0.00226 3.13712 D25 3.08270 0.00011 0.00000 0.02395 0.02381 3.10652 D26 -0.05900 0.00011 0.00000 0.02247 0.02233 -0.03667 D27 -0.55415 0.00009 0.00000 0.01450 0.01484 -0.53931 D28 2.73870 0.00008 0.00000 0.02289 0.02312 2.76182 D29 2.92586 0.00009 0.00000 -0.00500 -0.00492 2.92094 D30 -0.06447 0.00008 0.00000 0.00339 0.00336 -0.06112 D31 1.17841 0.00107 0.00000 -0.00138 -0.00139 1.17701 D32 -1.81193 0.00107 0.00000 0.00701 0.00689 -1.80504 D33 1.06020 0.00095 0.00000 -0.06302 -0.06344 0.99677 D34 -1.02267 0.00128 0.00000 -0.07333 -0.07293 -1.09559 D35 3.12888 0.00043 0.00000 -0.07303 -0.07301 3.05588 D36 -0.01695 0.00075 0.00000 0.02645 0.02641 0.00945 D37 -3.03338 0.00038 0.00000 0.02809 0.02793 -3.00545 D38 2.97422 0.00072 0.00000 0.01814 0.01821 2.99243 D39 -0.04221 0.00034 0.00000 0.01977 0.01973 -0.02247 D40 -2.03916 0.00402 0.00000 0.16304 0.16304 -1.87612 Item Value Threshold Converged? Maximum Force 0.004024 0.000450 NO RMS Force 0.000838 0.000300 NO Maximum Displacement 0.276976 0.001800 NO RMS Displacement 0.103293 0.001200 NO Predicted change in Energy=-8.609440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732410 0.244946 -0.020633 2 6 0 0.242245 -0.524250 -0.824380 3 6 0 0.931647 0.246466 -1.893004 4 6 0 0.450460 1.643023 -2.074940 5 6 0 -0.007507 2.351651 -0.966096 6 6 0 -0.616698 1.623850 0.076586 7 1 0 -1.283532 -0.316307 0.734461 8 1 0 0.740920 2.157337 -2.992879 9 1 0 -0.033647 3.435562 -0.967812 10 1 0 -1.097230 2.162207 0.894153 11 6 0 1.939480 -0.232283 -2.634318 12 6 0 0.476677 -1.823695 -0.587684 13 1 0 2.344022 -1.228356 -2.516952 14 1 0 2.430778 0.335547 -3.411376 15 1 0 1.178556 -2.418098 -1.153032 16 1 0 -0.026883 -2.386162 0.184820 17 16 0 -2.138114 0.255426 -1.881514 18 8 0 -1.276630 1.118533 -2.705401 19 8 0 -2.501273 -1.115605 -2.025682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479062 0.000000 3 C 2.504968 1.487023 0.000000 4 C 2.752087 2.510842 1.488292 0.000000 5 C 2.420246 2.890202 2.484547 1.393350 0.000000 6 C 1.387161 2.482712 2.858994 2.401720 1.409963 7 H 1.090370 2.191169 3.482428 3.839068 3.411472 8 H 3.829124 3.484534 2.213037 1.091557 2.169274 9 H 3.400801 3.972003 3.458050 2.161779 1.084227 10 H 2.155415 3.458988 3.943939 3.388276 2.164235 11 C 3.768036 2.498345 1.339580 2.459036 3.640115 12 C 2.462258 1.341470 2.489262 3.772367 4.220326 13 H 4.226898 2.788912 2.135231 3.467819 4.555359 14 H 4.638007 3.495923 2.135599 2.723456 3.998663 15 H 3.467841 2.138072 2.776405 4.227617 4.918557 16 H 2.731796 2.134861 3.488103 4.644212 4.875639 17 S 2.332164 2.718737 3.069795 2.943392 3.125961 18 O 2.875293 2.923005 2.509378 1.911913 2.481217 19 O 3.000033 3.052821 3.695643 4.040444 4.400393 6 7 8 9 10 6 C 0.000000 7 H 2.154455 0.000000 8 H 3.398434 4.910233 0.000000 9 H 2.170949 4.305400 2.516884 0.000000 10 H 1.090484 2.490631 4.299749 2.493904 0.000000 11 C 4.162725 4.662998 2.697294 4.485929 5.235007 12 C 3.677267 2.668075 4.658692 5.297614 4.534362 13 H 4.860800 4.956074 3.776157 5.459421 5.913862 14 H 4.807568 5.604372 2.519857 4.653438 5.858422 15 H 4.590451 3.747270 4.950876 5.980726 5.509025 16 H 4.054601 2.483057 5.597382 5.934735 4.726145 17 S 2.832215 2.810785 3.625084 3.921339 3.524710 18 O 2.903499 3.727126 2.287415 3.151642 3.752097 19 O 3.933925 3.120923 4.707381 5.284069 4.608777 11 12 13 14 15 11 C 0.000000 12 C 2.976760 0.000000 13 H 1.081476 2.750178 0.000000 14 H 1.080566 4.056362 1.803694 0.000000 15 H 2.747909 1.079614 2.152690 3.775015 0.000000 16 H 4.056270 1.080141 3.776411 5.136188 1.801098 17 S 4.175086 3.582439 4.763920 4.818887 4.321887 18 O 3.489000 4.026850 4.318857 3.854392 4.576630 19 O 4.568477 3.381925 4.871442 5.324577 3.999893 16 17 18 19 16 H 0.000000 17 S 3.962956 0.000000 18 O 4.711489 1.471699 0.000000 19 O 3.552921 1.425621 2.636880 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 -0.276916 -0.085961 1.455812 2 6 0 0.713514 -0.851571 0.668084 3 6 0 1.443577 -0.069608 -0.364765 4 6 0 0.983294 1.335374 -0.535585 5 6 0 0.499289 2.029067 0.571643 6 6 0 -0.149348 1.289565 1.581792 7 1 0 -0.856915 -0.654431 2.183376 8 1 0 1.307244 1.862809 -1.434676 9 1 0 0.484922 3.113060 0.589024 10 1 0 -0.648830 1.818529 2.394116 11 6 0 2.468393 -0.546338 -1.083760 12 6 0 0.926546 -2.157647 0.887911 13 1 0 2.858374 -1.548893 -0.972449 14 1 0 2.989343 0.029782 -1.834972 15 1 0 1.638935 -2.749701 0.333347 16 1 0 0.393537 -2.728184 1.634298 17 16 0 -1.624822 -0.026001 -0.446435 18 8 0 -0.729259 0.841970 -1.227775 19 8 0 -1.998185 -1.390000 -0.626713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3139596 1.0969616 0.9243973 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 349.4821027843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998114 -0.008424 -0.003978 -0.060669 Ang= -7.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.962235208306E-02 A.U. after 16 cycles NFock= 15 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 0.000078611 0.000199796 -0.000294167 2 6 -0.000181797 0.000182681 -0.000111708 3 6 -0.000091690 0.000194819 0.000274622 4 6 -0.000038494 -0.000147956 0.000125329 5 6 0.000137258 -0.000062394 -0.000037300 6 6 0.000167133 -0.000092633 0.000228986 7 1 -0.000156146 -0.000040810 -0.000129065 8 1 0.000077748 0.000008764 0.000035945 9 1 0.000009354 0.000020501 -0.000003931 10 1 -0.000054403 0.000005580 -0.000006168 11 6 -0.000169919 -0.000099685 -0.000380758 12 6 0.000260742 -0.000014166 0.000348443 13 1 0.000020861 0.000002522 -0.000018551 14 1 0.000009988 -0.000004040 0.000004872 15 1 -0.000000766 -0.000026383 0.000003065 16 1 -0.000014722 -0.000003489 -0.000007505 17 16 -0.000011104 0.000065276 -0.000269077 18 8 -0.000100483 -0.000053589 0.000258883 19 8 0.000057831 -0.000134794 -0.000021916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380758 RMS 0.000138489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000407251 RMS 0.000119677 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 --- -0.05710 0.00227 0.01041 0.01126 0.01305 Eigenvalues --- 0.01673 0.01820 0.01929 0.01981 0.02129 Eigenvalues --- 0.02444 0.02901 0.04103 0.04412 0.04587 Eigenvalues --- 0.04919 0.06790 0.07848 0.08317 0.08538 Eigenvalues --- 0.08596 0.10192 0.10430 0.10678 0.10800 Eigenvalues --- 0.10906 0.13795 0.14740 0.14843 0.15789 Eigenvalues --- 0.18006 0.20458 0.26009 0.26398 0.26845 Eigenvalues --- 0.26904 0.27261 0.27932 0.28016 0.28066 Eigenvalues --- 0.30168 0.36881 0.37369 0.39236 0.45618 Eigenvalues --- 0.50322 0.56808 0.61432 0.73299 0.75669 Eigenvalues --- 0.77370 Eigenvectors required to have negative eigenvalues: R10 D1 D5 R18 D27 1 -0.77388 -0.19954 0.19230 0.18537 -0.17759 D6 D2 D17 R11 D28 1 0.16449 -0.15963 0.15524 -0.14535 -0.13999 RFO step: Lambda0=5.800184409D-09 Lambda=-1.68142307D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05824076 RMS(Int)= 0.00069322 Iteration 2 RMS(Cart)= 0.00121166 RMS(Int)= 0.00014585 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00014585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79502 -0.00013 0.00000 0.00040 0.00033 2.79535 R2 2.62136 -0.00018 0.00000 -0.00056 -0.00050 2.62085 R3 2.06050 0.00001 0.00000 0.00029 0.00029 2.06079 R4 2.81007 -0.00003 0.00000 -0.00018 -0.00032 2.80974 R5 2.53501 0.00015 0.00000 0.00011 0.00011 2.53512 R6 2.81247 -0.00022 0.00000 -0.00160 -0.00165 2.81082 R7 2.53144 0.00015 0.00000 0.00097 0.00097 2.53241 R8 2.63305 -0.00008 0.00000 -0.00173 -0.00165 2.63140 R9 2.06274 -0.00001 0.00000 0.00031 0.00031 2.06305 R10 3.61299 0.00009 0.00000 0.01539 0.01539 3.62838 R11 2.66444 -0.00010 0.00000 0.00058 0.00072 2.66517 R12 2.04889 0.00002 0.00000 0.00050 0.00050 2.04940 R13 2.06072 0.00002 0.00000 -0.00010 -0.00010 2.06062 R14 2.04369 0.00000 0.00000 0.00006 0.00006 2.04375 R15 2.04197 0.00000 0.00000 0.00008 0.00008 2.04205 R16 2.04018 0.00001 0.00000 -0.00003 -0.00003 2.04015 R17 2.04117 0.00000 0.00000 -0.00018 -0.00018 2.04099 R18 2.78111 -0.00015 0.00000 -0.00172 -0.00172 2.77938 R19 2.69403 0.00012 0.00000 0.00140 0.00140 2.69543 A1 2.09448 0.00007 0.00000 -0.00571 -0.00611 2.08837 A2 2.02829 -0.00004 0.00000 0.00059 0.00078 2.02907 A3 2.10053 -0.00004 0.00000 0.00140 0.00155 2.10208 A4 2.01139 -0.00001 0.00000 0.00055 -0.00015 2.01125 A5 2.12121 -0.00014 0.00000 -0.00329 -0.00298 2.11823 A6 2.15057 0.00015 0.00000 0.00270 0.00301 2.15358 A7 2.00899 -0.00010 0.00000 0.00118 0.00049 2.00948 A8 2.16670 0.00019 0.00000 0.00043 0.00072 2.16741 A9 2.10709 -0.00009 0.00000 -0.00119 -0.00090 2.10619 A10 2.07855 0.00008 0.00000 0.00740 0.00711 2.08566 A11 2.04755 0.00002 0.00000 -0.00103 -0.00091 2.04664 A12 1.64582 -0.00023 0.00000 -0.01485 -0.01485 1.63097 A13 2.11421 -0.00011 0.00000 -0.00306 -0.00295 2.11126 A14 1.67602 0.00028 0.00000 0.00125 0.00132 1.67734 A15 1.66325 -0.00003 0.00000 0.00264 0.00261 1.66587 A16 2.05782 0.00002 0.00000 0.00070 0.00057 2.05840 A17 2.11191 -0.00002 0.00000 -0.00058 -0.00052 2.11140 A18 2.10225 -0.00001 0.00000 -0.00059 -0.00052 2.10173 A19 2.09131 -0.00012 0.00000 -0.00258 -0.00273 2.08857 A20 2.10196 0.00005 0.00000 0.00152 0.00160 2.10355 A21 2.08288 0.00006 0.00000 0.00076 0.00085 2.08372 A22 2.15380 0.00003 0.00000 0.00054 0.00054 2.15434 A23 2.15582 -0.00001 0.00000 -0.00031 -0.00031 2.15551 A24 1.97356 -0.00002 0.00000 -0.00023 -0.00023 1.97333 A25 2.15860 0.00003 0.00000 0.00046 0.00046 2.15906 A26 2.15213 -0.00002 0.00000 -0.00034 -0.00034 2.15179 A27 1.97240 -0.00001 0.00000 -0.00012 -0.00012 1.97228 A28 2.28698 -0.00016 0.00000 -0.00650 -0.00650 2.28049 A29 2.10025 0.00041 0.00000 -0.00262 -0.00262 2.09763 D1 -0.41500 -0.00018 0.00000 -0.05941 -0.05941 -0.47441 D2 2.72315 -0.00023 0.00000 -0.07214 -0.07210 2.65105 D3 3.09000 -0.00015 0.00000 -0.04893 -0.04898 3.04102 D4 -0.05504 -0.00019 0.00000 -0.06166 -0.06167 -0.11671 D5 0.47873 0.00011 0.00000 0.01406 0.01393 0.49266 D6 -2.79096 0.00002 0.00000 0.01143 0.01136 -2.77960 D7 -3.04139 0.00007 0.00000 0.00289 0.00280 -3.03858 D8 -0.02789 -0.00002 0.00000 0.00026 0.00023 -0.02766 D9 -0.09189 0.00011 0.00000 0.07351 0.07350 -0.01839 D10 3.01914 0.00015 0.00000 0.08908 0.08909 3.10823 D11 3.05321 0.00015 0.00000 0.08648 0.08649 3.13970 D12 -0.11894 0.00019 0.00000 0.10206 0.10208 -0.01686 D13 3.14004 0.00002 0.00000 0.01028 0.01028 -3.13287 D14 0.00935 0.00004 0.00000 0.01052 0.01052 0.01987 D15 -0.00528 -0.00003 0.00000 -0.00348 -0.00348 -0.00876 D16 -3.13597 -0.00001 0.00000 -0.00324 -0.00323 -3.13921 D17 0.56810 -0.00002 0.00000 -0.04956 -0.04960 0.51851 D18 -2.88009 -0.00007 0.00000 -0.03862 -0.03861 -2.91870 D19 -1.16577 -0.00023 0.00000 -0.04369 -0.04365 -1.20942 D20 -2.54407 -0.00006 0.00000 -0.06458 -0.06462 -2.60869 D21 0.29093 -0.00011 0.00000 -0.05365 -0.05363 0.23730 D22 2.00524 -0.00027 0.00000 -0.05871 -0.05867 1.94657 D23 -0.00288 -0.00002 0.00000 -0.00357 -0.00356 -0.00644 D24 3.13712 -0.00001 0.00000 -0.00378 -0.00377 3.13334 D25 3.10652 0.00002 0.00000 0.01288 0.01287 3.11939 D26 -0.03667 0.00003 0.00000 0.01267 0.01266 -0.02401 D27 -0.53931 -0.00007 0.00000 0.00371 0.00381 -0.53550 D28 2.76182 0.00000 0.00000 0.00709 0.00714 2.76896 D29 2.92094 -0.00004 0.00000 -0.00812 -0.00805 2.91289 D30 -0.06112 0.00003 0.00000 -0.00473 -0.00472 -0.06584 D31 1.17701 -0.00015 0.00000 -0.01140 -0.01135 1.16566 D32 -1.80504 -0.00009 0.00000 -0.00801 -0.00802 -1.81306 D33 0.99677 -0.00016 0.00000 -0.01596 -0.01609 0.98068 D34 -1.09559 -0.00024 0.00000 -0.02122 -0.02109 -1.11669 D35 3.05588 -0.00017 0.00000 -0.01880 -0.01879 3.03708 D36 0.00945 -0.00001 0.00000 0.01274 0.01273 0.02218 D37 -3.00545 0.00008 0.00000 0.01528 0.01521 -2.99024 D38 2.99243 -0.00007 0.00000 0.00938 0.00943 3.00185 D39 -0.02247 0.00002 0.00000 0.01192 0.01190 -0.01057 D40 -1.87612 0.00014 0.00000 0.02623 0.02623 -1.84988 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.161832 0.001800 NO RMS Displacement 0.058289 0.001200 NO Predicted change in Energy=-8.972748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758041 0.239089 -0.036205 2 6 0 0.244888 -0.521289 -0.813445 3 6 0 0.921418 0.242979 -1.894616 4 6 0 0.470848 1.652043 -2.049342 5 6 0 0.006011 2.349329 -0.937269 6 6 0 -0.634706 1.615383 0.082476 7 1 0 -1.333549 -0.329172 0.695309 8 1 0 0.778981 2.179107 -2.954389 9 1 0 -0.003633 3.433678 -0.922337 10 1 0 -1.132523 2.148187 0.893240 11 6 0 1.883179 -0.257670 -2.682151 12 6 0 0.521361 -1.803356 -0.531375 13 1 0 2.258385 -1.268295 -2.595465 14 1 0 2.362489 0.305724 -3.469907 15 1 0 1.250725 -2.391054 -1.068194 16 1 0 0.027362 -2.357593 0.253030 17 16 0 -2.124256 0.259719 -1.920845 18 8 0 -1.259253 1.147931 -2.712088 19 8 0 -2.458828 -1.114949 -2.102112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479237 0.000000 3 C 2.504854 1.486852 0.000000 4 C 2.749423 2.510353 1.487420 0.000000 5 C 2.418430 2.883200 2.488211 1.392475 0.000000 6 C 1.386897 2.478250 2.865992 2.401716 1.410345 7 H 1.090524 2.191965 3.481371 3.835906 3.410880 8 H 3.826474 3.487268 2.211787 1.091720 2.166848 9 H 3.399965 3.964263 3.461446 2.160901 1.084495 10 H 2.156098 3.454871 3.952295 3.387587 2.165059 11 C 3.771452 2.499112 1.340092 2.458075 3.655793 12 C 2.460416 1.341528 2.491176 3.774462 4.204180 13 H 4.233302 2.790660 2.136028 3.467263 4.572746 14 H 4.640308 3.496424 2.135922 2.721927 4.017906 15 H 3.466669 2.138371 2.780206 4.232906 4.902825 16 H 2.728236 2.134642 3.489225 4.644866 4.855140 17 S 2.327840 2.729313 3.045833 2.947820 3.141962 18 O 2.870114 2.941696 2.498505 1.920055 2.488821 19 O 2.999011 3.053387 3.648710 4.030140 4.408345 6 7 8 9 10 6 C 0.000000 7 H 2.155283 0.000000 8 H 3.396887 4.906582 0.000000 9 H 2.171197 4.306332 2.513099 0.000000 10 H 1.090431 2.493371 4.296400 2.494634 0.000000 11 C 4.182253 4.664729 2.689099 4.503672 5.259851 12 C 3.660749 2.668082 4.668767 5.277784 4.514372 13 H 4.884357 4.961162 3.768561 5.479474 5.944886 14 H 4.828852 5.604714 2.506556 4.676831 5.886156 15 H 4.574979 3.746968 4.966553 5.960050 5.489245 16 H 4.031372 2.482374 5.606613 5.909422 4.696515 17 S 2.840753 2.795760 3.630571 3.945640 3.531136 18 O 2.901406 3.714526 2.297049 3.162978 3.743656 19 O 3.943927 3.115969 4.696870 5.301873 4.623772 11 12 13 14 15 11 C 0.000000 12 C 2.978176 0.000000 13 H 1.081506 2.750275 0.000000 14 H 1.080606 4.058688 1.803614 0.000000 15 H 2.748851 1.079600 2.146747 3.778473 0.000000 16 H 4.058204 1.080048 3.778618 5.138709 1.800935 17 S 4.111790 3.631280 4.690147 4.746850 4.375398 18 O 3.442600 4.078748 4.269136 3.794815 4.639697 19 O 4.463675 3.438407 4.745419 5.209057 4.056872 16 17 18 19 16 H 0.000000 17 S 4.025607 0.000000 18 O 4.768227 1.470786 0.000000 19 O 3.643075 1.426362 2.632807 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 -0.269102 -0.086820 1.457046 2 6 0 0.762981 -0.809727 0.682223 3 6 0 1.420648 -0.017914 -0.390733 4 6 0 0.925012 1.376421 -0.541039 5 6 0 0.430746 2.052132 0.571662 6 6 0 -0.191747 1.292125 1.583574 7 1 0 -0.830102 -0.677554 2.181999 8 1 0 1.221198 1.918138 -1.441411 9 1 0 0.385415 3.135485 0.592108 10 1 0 -0.711734 1.803973 2.393923 11 6 0 2.403122 -0.482532 -1.174774 12 6 0 1.079669 -2.083527 0.959429 13 1 0 2.810769 -1.480755 -1.090930 14 1 0 2.868480 0.100483 -1.956596 15 1 0 1.831202 -2.644108 0.424188 16 1 0 0.599349 -2.657853 1.737854 17 16 0 -1.623717 -0.100938 -0.436009 18 8 0 -0.783524 0.819383 -1.217224 19 8 0 -1.911861 -1.484852 -0.626440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2964568 1.0998971 0.9349874 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 349.4979541321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999717 0.004623 -0.007649 -0.022033 Ang= 2.72 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) = 0.954028715722E-02 A.U. after 15 cycles NFock= 14 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 -0.000085171 -0.000171753 0.000394035 2 6 0.000106748 -0.000281827 0.000047847 3 6 0.000168940 -0.000160999 -0.000143863 4 6 0.000369184 0.000265114 0.000056154 5 6 -0.000245194 0.000039874 -0.000229564 6 6 -0.000167050 -0.000073368 -0.000135232 7 1 0.000061738 0.000011298 0.000037346 8 1 0.000061412 -0.000039864 0.000002105 9 1 -0.000034483 -0.000030651 0.000003090 10 1 0.000027028 -0.000003378 -0.000019673 11 6 -0.000134083 -0.000045994 0.000118354 12 6 -0.000004613 0.000132793 -0.000143950 13 1 -0.000041989 -0.000010832 0.000011043 14 1 0.000000941 0.000012602 0.000007402 15 1 0.000014354 0.000040513 0.000006328 16 1 0.000010127 0.000002731 0.000000842 17 16 0.000030780 -0.000101944 -0.000056851 18 8 -0.000182573 0.000245484 -0.000085821 19 8 0.000043900 0.000170202 0.000130408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394035 RMS 0.000131796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000456417 RMS 0.000138296 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 --- -0.06464 0.00220 0.01060 0.01207 0.01256 Eigenvalues --- 0.01673 0.01818 0.01935 0.01977 0.02121 Eigenvalues --- 0.02425 0.02900 0.04081 0.04414 0.04584 Eigenvalues --- 0.04923 0.06790 0.07862 0.08346 0.08538 Eigenvalues --- 0.08595 0.10193 0.10425 0.10678 0.10800 Eigenvalues --- 0.10904 0.13802 0.14743 0.14848 0.15809 Eigenvalues --- 0.17996 0.20570 0.26009 0.26406 0.26845 Eigenvalues --- 0.26903 0.27263 0.27932 0.28016 0.28065 Eigenvalues --- 0.30072 0.36869 0.37384 0.39223 0.45607 Eigenvalues --- 0.50322 0.56805 0.61439 0.73304 0.75670 Eigenvalues --- 0.77370 Eigenvectors required to have negative eigenvalues: R10 D1 R18 D5 D27 1 -0.77759 -0.19103 0.18882 0.18442 -0.17461 D6 D17 D2 R11 R8 1 0.16048 0.15335 -0.15087 -0.14751 0.13867 RFO step: Lambda0=5.748023218D-07 Lambda=-1.08857597D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00508346 RMS(Int)= 0.00000682 Iteration 2 RMS(Cart)= 0.00001267 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79535 0.00014 0.00000 0.00032 0.00032 2.79567 R2 2.62085 0.00013 0.00000 0.00062 0.00063 2.62148 R3 2.06079 -0.00001 0.00000 -0.00016 -0.00016 2.06063 R4 2.80974 0.00006 0.00000 0.00022 0.00022 2.80996 R5 2.53512 -0.00019 0.00000 -0.00029 -0.00029 2.53483 R6 2.81082 0.00029 0.00000 0.00055 0.00055 2.81136 R7 2.53241 -0.00019 0.00000 -0.00021 -0.00021 2.53220 R8 2.63140 -0.00006 0.00000 0.00069 0.00069 2.63208 R9 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R10 3.62838 0.00002 0.00000 -0.00466 -0.00466 3.62372 R11 2.66517 0.00027 0.00000 -0.00052 -0.00052 2.66464 R12 2.04940 -0.00003 0.00000 -0.00012 -0.00012 2.04927 R13 2.06062 -0.00003 0.00000 -0.00001 -0.00001 2.06061 R14 2.04375 0.00000 0.00000 0.00011 0.00011 2.04386 R15 2.04205 0.00000 0.00000 0.00003 0.00003 2.04208 R16 2.04015 -0.00002 0.00000 0.00000 0.00000 2.04015 R17 2.04099 -0.00001 0.00000 -0.00003 -0.00003 2.04097 R18 2.77938 -0.00005 0.00000 0.00122 0.00122 2.78061 R19 2.69543 -0.00019 0.00000 -0.00012 -0.00012 2.69531 A1 2.08837 -0.00014 0.00000 -0.00041 -0.00041 2.08796 A2 2.02907 0.00008 0.00000 -0.00004 -0.00004 2.02903 A3 2.10208 0.00008 0.00000 0.00011 0.00011 2.10219 A4 2.01125 0.00001 0.00000 0.00017 0.00016 2.01141 A5 2.11823 0.00017 0.00000 0.00063 0.00063 2.11886 A6 2.15358 -0.00018 0.00000 -0.00079 -0.00079 2.15280 A7 2.00948 0.00017 0.00000 0.00067 0.00067 2.01015 A8 2.16741 -0.00026 0.00000 -0.00111 -0.00111 2.16630 A9 2.10619 0.00009 0.00000 0.00047 0.00047 2.10666 A10 2.08566 -0.00010 0.00000 0.00066 0.00066 2.08632 A11 2.04664 -0.00005 0.00000 -0.00098 -0.00098 2.04567 A12 1.63097 0.00037 0.00000 0.00222 0.00222 1.63319 A13 2.11126 0.00017 0.00000 0.00031 0.00031 2.11157 A14 1.67734 -0.00046 0.00000 -0.00437 -0.00437 1.67297 A15 1.66587 0.00001 0.00000 0.00231 0.00231 1.66818 A16 2.05840 -0.00001 0.00000 0.00023 0.00023 2.05862 A17 2.11140 0.00001 0.00000 -0.00016 -0.00016 2.11124 A18 2.10173 0.00001 0.00000 0.00002 0.00002 2.10174 A19 2.08857 0.00019 0.00000 0.00085 0.00085 2.08942 A20 2.10355 -0.00007 0.00000 -0.00046 -0.00046 2.10310 A21 2.08372 -0.00010 0.00000 -0.00025 -0.00025 2.08347 A22 2.15434 -0.00004 0.00000 -0.00034 -0.00034 2.15400 A23 2.15551 0.00001 0.00000 0.00011 0.00011 2.15562 A24 1.97333 0.00003 0.00000 0.00023 0.00023 1.97356 A25 2.15906 -0.00004 0.00000 -0.00023 -0.00023 2.15883 A26 2.15179 0.00003 0.00000 0.00013 0.00013 2.15193 A27 1.97228 0.00002 0.00000 0.00010 0.00010 1.97239 A28 2.28049 0.00023 0.00000 0.00082 0.00082 2.28131 A29 2.09763 -0.00045 0.00000 -0.00184 -0.00184 2.09579 D1 -0.47441 0.00011 0.00000 -0.00152 -0.00152 -0.47593 D2 2.65105 0.00012 0.00000 -0.00139 -0.00138 2.64966 D3 3.04102 0.00004 0.00000 -0.00060 -0.00060 3.04042 D4 -0.11671 0.00005 0.00000 -0.00046 -0.00046 -0.11717 D5 0.49266 -0.00017 0.00000 -0.00139 -0.00139 0.49128 D6 -2.77960 -0.00004 0.00000 -0.00010 -0.00010 -2.77969 D7 -3.03858 -0.00010 0.00000 -0.00239 -0.00239 -3.04097 D8 -0.02766 0.00003 0.00000 -0.00110 -0.00110 -0.02875 D9 -0.01839 0.00010 0.00000 0.00507 0.00507 -0.01333 D10 3.10823 0.00008 0.00000 0.00701 0.00701 3.11523 D11 3.13970 0.00009 0.00000 0.00491 0.00491 -3.13857 D12 -0.01686 0.00007 0.00000 0.00686 0.00686 -0.01001 D13 -3.13287 0.00002 0.00000 0.00084 0.00084 -3.13203 D14 0.01987 -0.00001 0.00000 0.00013 0.00013 0.02000 D15 -0.00876 0.00003 0.00000 0.00100 0.00100 -0.00776 D16 -3.13921 0.00000 0.00000 0.00029 0.00029 -3.13892 D17 0.51851 -0.00018 0.00000 -0.00607 -0.00607 0.51243 D18 -2.91870 -0.00006 0.00000 -0.00607 -0.00607 -2.92476 D19 -1.20942 0.00015 0.00000 -0.00240 -0.00240 -1.21183 D20 -2.60869 -0.00015 0.00000 -0.00792 -0.00793 -2.61661 D21 0.23730 -0.00003 0.00000 -0.00792 -0.00792 0.22938 D22 1.94657 0.00018 0.00000 -0.00426 -0.00426 1.94231 D23 -0.00644 0.00004 0.00000 0.00044 0.00044 -0.00600 D24 3.13334 0.00002 0.00000 0.00014 0.00014 3.13348 D25 3.11939 0.00001 0.00000 0.00248 0.00248 3.12188 D26 -0.02401 -0.00001 0.00000 0.00219 0.00219 -0.02182 D27 -0.53550 0.00013 0.00000 0.00325 0.00325 -0.53225 D28 2.76896 0.00006 0.00000 0.00265 0.00265 2.77161 D29 2.91289 0.00005 0.00000 0.00346 0.00346 2.91635 D30 -0.06584 -0.00003 0.00000 0.00287 0.00287 -0.06297 D31 1.16566 0.00028 0.00000 0.00340 0.00340 1.16906 D32 -1.81306 0.00020 0.00000 0.00280 0.00280 -1.81026 D33 0.98068 0.00009 0.00000 -0.00451 -0.00452 0.97616 D34 -1.11669 0.00019 0.00000 -0.00496 -0.00495 -1.12164 D35 3.03708 0.00009 0.00000 -0.00491 -0.00491 3.03217 D36 0.02218 0.00008 0.00000 0.00051 0.00051 0.02269 D37 -2.99024 -0.00005 0.00000 -0.00075 -0.00075 -2.99099 D38 3.00185 0.00016 0.00000 0.00108 0.00108 3.00293 D39 -0.01057 0.00002 0.00000 -0.00018 -0.00018 -0.01075 D40 -1.84988 0.00013 0.00000 0.00684 0.00684 -1.84304 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.015533 0.001800 NO RMS Displacement 0.005083 0.001200 NO Predicted change in Energy=-5.155494D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759680 0.237378 -0.036451 2 6 0 0.245615 -0.521828 -0.812099 3 6 0 0.920877 0.242237 -1.894364 4 6 0 0.472325 1.652355 -2.048132 5 6 0 0.003714 2.348923 -0.936740 6 6 0 -0.638353 1.614268 0.081261 7 1 0 -1.334414 -0.331245 0.695265 8 1 0 0.784997 2.179948 -2.951304 9 1 0 -0.006900 3.433194 -0.921534 10 1 0 -1.138107 2.146634 0.891113 11 6 0 1.878657 -0.261118 -2.684835 12 6 0 0.525612 -1.802650 -0.528571 13 1 0 2.250165 -1.273311 -2.599831 14 1 0 2.357859 0.301122 -3.473503 15 1 0 1.257404 -2.388437 -1.064176 16 1 0 0.032941 -2.357576 0.256164 17 16 0 -2.121671 0.264544 -1.922196 18 8 0 -1.257104 1.156059 -2.711398 19 8 0 -2.453078 -1.110705 -2.104354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479406 0.000000 3 C 2.505222 1.486968 0.000000 4 C 2.750792 2.511225 1.487709 0.000000 5 C 2.419073 2.883620 2.489249 1.392837 0.000000 6 C 1.387228 2.478386 2.866489 2.401951 1.410069 7 H 1.090439 2.192021 3.481579 3.837343 3.411352 8 H 3.828312 3.488083 2.211404 1.091713 2.167354 9 H 3.400484 3.964586 3.462568 2.161080 1.084429 10 H 2.156117 3.454896 3.952850 3.387767 2.164653 11 C 3.771374 2.498388 1.339982 2.458565 3.658355 12 C 2.460868 1.341377 2.490620 3.774781 4.204110 13 H 4.232288 2.789074 2.135784 3.467652 4.575259 14 H 4.640737 3.495983 2.135899 2.722637 4.021276 15 H 3.466952 2.138105 2.779012 4.232319 4.902098 16 H 2.729040 2.134569 3.488872 4.645684 4.855410 17 S 2.326326 2.730337 3.042758 2.944605 3.135765 18 O 2.871716 2.946321 2.499244 1.917592 2.482338 19 O 2.993518 3.049531 3.641170 4.024381 4.400929 6 7 8 9 10 6 C 0.000000 7 H 2.155579 0.000000 8 H 3.397406 4.908712 0.000000 9 H 2.170904 4.306661 2.513502 0.000000 10 H 1.090426 2.493346 4.296930 2.494105 0.000000 11 C 4.183742 4.664099 2.688103 4.506939 5.261705 12 C 3.660879 2.668801 4.668833 5.277505 4.514455 13 H 4.885683 4.959269 3.767658 5.482902 5.946688 14 H 4.830940 5.604587 2.505309 4.681293 5.888766 15 H 4.574666 3.747692 4.965336 5.959044 5.488944 16 H 4.031968 2.483644 5.607366 5.909448 4.697065 17 S 2.834753 2.797470 3.629953 3.938772 3.524822 18 O 2.896852 3.717983 2.296972 3.154674 3.738113 19 O 3.936447 3.113973 4.693703 5.294324 4.616517 11 12 13 14 15 11 C 0.000000 12 C 2.975992 0.000000 13 H 1.081563 2.746707 0.000000 14 H 1.080623 4.056552 1.803813 0.000000 15 H 2.745538 1.079602 2.141802 3.774862 0.000000 16 H 4.056018 1.080035 3.774707 5.136568 1.800989 17 S 4.106162 3.636425 4.683710 4.740684 4.380943 18 O 3.441235 4.086169 4.267930 3.792055 4.647531 19 O 4.452267 3.440127 4.732064 5.197397 4.059833 16 17 18 19 16 H 0.000000 17 S 4.032755 0.000000 18 O 4.776638 1.471433 0.000000 19 O 3.647879 1.426296 2.633832 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 -0.269854 -0.098918 1.456711 2 6 0 0.777022 -0.800228 0.681562 3 6 0 1.419622 0.005749 -0.390138 4 6 0 0.901732 1.392807 -0.535523 5 6 0 0.391954 2.055702 0.578341 6 6 0 -0.218579 1.281298 1.586230 7 1 0 -0.819739 -0.701742 2.180098 8 1 0 1.192997 1.942927 -1.432390 9 1 0 0.326783 3.137909 0.602158 10 1 0 -0.749373 1.781150 2.397053 11 6 0 2.406280 -0.442301 -1.178370 12 6 0 1.119286 -2.067697 0.956639 13 1 0 2.827650 -1.435245 -1.099060 14 1 0 2.861423 0.149826 -1.959379 15 1 0 1.882835 -2.611537 0.421129 16 1 0 0.650348 -2.653164 1.733686 17 16 0 -1.619978 -0.124453 -0.437571 18 8 0 -0.796505 0.815871 -1.213972 19 8 0 -1.880753 -1.513038 -0.632886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955251 1.1017493 0.9364323 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 349.5590275668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.001725 0.000271 -0.008474 Ang= -0.99 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) = 0.953553647963E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-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 -0.000005180 0.000010856 -0.000030875 2 6 0.000007954 0.000012333 0.000015826 3 6 -0.000004657 -0.000004235 -0.000010235 4 6 0.000014750 -0.000011758 -0.000028878 5 6 -0.000037801 -0.000001737 0.000065270 6 6 0.000028193 0.000042103 0.000004294 7 1 0.000000067 0.000001683 -0.000005411 8 1 0.000006188 0.000017900 0.000009271 9 1 0.000001619 0.000001580 0.000001454 10 1 0.000002347 0.000000886 0.000001544 11 6 -0.000007211 -0.000005441 -0.000004146 12 6 -0.000004632 -0.000003574 -0.000009548 13 1 -0.000001340 -0.000000216 -0.000000305 14 1 0.000000431 0.000000278 0.000000214 15 1 -0.000000286 0.000000588 0.000000660 16 1 -0.000000425 -0.000000183 -0.000000051 17 16 -0.000038530 -0.000041418 0.000074678 18 8 0.000055975 -0.000006522 -0.000061815 19 8 -0.000017461 -0.000013121 -0.000021948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074678 RMS 0.000022411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094225 RMS 0.000020244 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 --- -0.06266 0.00206 0.01052 0.01070 0.01221 Eigenvalues --- 0.01661 0.01802 0.01921 0.01980 0.02073 Eigenvalues --- 0.02428 0.02900 0.04096 0.04417 0.04588 Eigenvalues --- 0.05005 0.06798 0.07865 0.08336 0.08538 Eigenvalues --- 0.08596 0.10193 0.10424 0.10678 0.10800 Eigenvalues --- 0.10903 0.13813 0.14755 0.14849 0.15844 Eigenvalues --- 0.18000 0.20928 0.26010 0.26404 0.26845 Eigenvalues --- 0.26902 0.27258 0.27932 0.28023 0.28070 Eigenvalues --- 0.29878 0.36871 0.37391 0.39223 0.45604 Eigenvalues --- 0.50330 0.56825 0.61527 0.73321 0.75671 Eigenvalues --- 0.77371 Eigenvectors required to have negative eigenvalues: R10 D1 D5 R18 D6 1 -0.77909 -0.20080 0.19149 0.18993 0.16736 D27 D2 R11 D17 R8 1 -0.16544 -0.15354 -0.14793 0.14119 0.13845 RFO step: Lambda0=8.247750510D-09 Lambda=-2.80362451D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049746 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R2 2.62148 0.00000 0.00000 0.00004 0.00004 2.62152 R3 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R4 2.80996 -0.00001 0.00000 0.00001 0.00001 2.80997 R5 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R6 2.81136 -0.00001 0.00000 -0.00004 -0.00004 2.81132 R7 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R8 2.63208 0.00006 0.00000 0.00006 0.00006 2.63214 R9 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R10 3.62372 0.00002 0.00000 0.00051 0.00051 3.62423 R11 2.66464 -0.00005 0.00000 -0.00011 -0.00011 2.66454 R12 2.04927 0.00000 0.00000 0.00002 0.00002 2.04929 R13 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R14 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.78061 0.00009 0.00000 0.00018 0.00018 2.78079 R19 2.69531 0.00002 0.00000 0.00003 0.00003 2.69534 A1 2.08796 0.00002 0.00000 0.00002 0.00002 2.08797 A2 2.02903 -0.00001 0.00000 -0.00004 -0.00004 2.02899 A3 2.10219 -0.00001 0.00000 -0.00006 -0.00006 2.10213 A4 2.01141 0.00001 0.00000 0.00003 0.00003 2.01144 A5 2.11886 0.00000 0.00000 0.00000 0.00000 2.11887 A6 2.15280 -0.00001 0.00000 -0.00002 -0.00002 2.15277 A7 2.01015 -0.00002 0.00000 -0.00007 -0.00007 2.01007 A8 2.16630 0.00001 0.00000 -0.00001 -0.00001 2.16630 A9 2.10666 0.00002 0.00000 0.00008 0.00008 2.10675 A10 2.08632 0.00001 0.00000 0.00015 0.00015 2.08647 A11 2.04567 0.00001 0.00000 0.00013 0.00013 2.04579 A12 1.63319 -0.00006 0.00000 -0.00084 -0.00084 1.63235 A13 2.11157 -0.00002 0.00000 -0.00023 -0.00023 2.11134 A14 1.67297 0.00005 0.00000 0.00043 0.00043 1.67340 A15 1.66818 0.00001 0.00000 0.00024 0.00024 1.66842 A16 2.05862 0.00001 0.00000 0.00010 0.00010 2.05872 A17 2.11124 0.00000 0.00000 -0.00007 -0.00007 2.11117 A18 2.10174 -0.00001 0.00000 0.00001 0.00001 2.10175 A19 2.08942 -0.00002 0.00000 -0.00013 -0.00013 2.08930 A20 2.10310 0.00001 0.00000 0.00003 0.00003 2.10313 A21 2.08347 0.00001 0.00000 0.00009 0.00009 2.08356 A22 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A24 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15193 0.00000 0.00000 0.00001 0.00001 2.15194 A27 1.97239 0.00000 0.00000 -0.00001 -0.00001 1.97238 A28 2.28131 -0.00002 0.00000 -0.00022 -0.00022 2.28108 A29 2.09579 0.00004 0.00000 0.00003 0.00003 2.09582 D1 -0.47593 -0.00001 0.00000 -0.00037 -0.00037 -0.47629 D2 2.64966 0.00000 0.00000 -0.00009 -0.00009 2.64957 D3 3.04042 0.00000 0.00000 -0.00011 -0.00011 3.04032 D4 -0.11717 0.00000 0.00000 0.00017 0.00017 -0.11700 D5 0.49128 0.00001 0.00000 0.00029 0.00029 0.49156 D6 -2.77969 0.00000 0.00000 0.00025 0.00025 -2.77944 D7 -3.04097 0.00001 0.00000 0.00002 0.00002 -3.04095 D8 -0.02875 0.00000 0.00000 -0.00002 -0.00002 -0.02877 D9 -0.01333 -0.00001 0.00000 0.00044 0.00044 -0.01289 D10 3.11523 -0.00001 0.00000 0.00086 0.00086 3.11609 D11 -3.13857 -0.00001 0.00000 0.00015 0.00015 -3.13841 D12 -0.01001 -0.00001 0.00000 0.00057 0.00057 -0.00944 D13 -3.13203 0.00000 0.00000 -0.00004 -0.00004 -3.13207 D14 0.02000 0.00000 0.00000 -0.00014 -0.00014 0.01986 D15 -0.00776 0.00000 0.00000 0.00026 0.00026 -0.00750 D16 -3.13892 0.00000 0.00000 0.00017 0.00017 -3.13875 D17 0.51243 0.00000 0.00000 -0.00052 -0.00052 0.51192 D18 -2.92476 0.00000 0.00000 -0.00039 -0.00039 -2.92515 D19 -1.21183 -0.00002 0.00000 -0.00055 -0.00055 -1.21238 D20 -2.61661 0.00000 0.00000 -0.00092 -0.00092 -2.61753 D21 0.22938 -0.00001 0.00000 -0.00079 -0.00079 0.22859 D22 1.94231 -0.00002 0.00000 -0.00095 -0.00095 1.94136 D23 -0.00600 0.00000 0.00000 -0.00012 -0.00012 -0.00612 D24 3.13348 0.00000 0.00000 -0.00012 -0.00012 3.13336 D25 3.12188 0.00000 0.00000 0.00032 0.00032 3.12219 D26 -0.02182 0.00000 0.00000 0.00031 0.00031 -0.02151 D27 -0.53225 0.00000 0.00000 0.00043 0.00043 -0.53182 D28 2.77161 0.00001 0.00000 0.00017 0.00017 2.77178 D29 2.91635 0.00000 0.00000 0.00023 0.00023 2.91658 D30 -0.06297 0.00000 0.00000 -0.00003 -0.00003 -0.06301 D31 1.16906 -0.00004 0.00000 -0.00027 -0.00027 1.16879 D32 -1.81026 -0.00004 0.00000 -0.00054 -0.00054 -1.81080 D33 0.97616 -0.00001 0.00000 0.00131 0.00131 0.97748 D34 -1.12164 -0.00002 0.00000 0.00123 0.00123 -1.12040 D35 3.03217 0.00000 0.00000 0.00135 0.00135 3.03352 D36 0.02269 -0.00002 0.00000 -0.00034 -0.00034 0.02235 D37 -2.99099 0.00000 0.00000 -0.00030 -0.00030 -2.99129 D38 3.00293 -0.00002 0.00000 -0.00009 -0.00009 3.00285 D39 -0.01075 0.00000 0.00000 -0.00005 -0.00005 -0.01079 D40 -1.84304 -0.00005 0.00000 -0.00191 -0.00191 -1.84495 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002122 0.001800 NO RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-1.360573D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759764 0.237515 -0.036549 2 6 0 0.245763 -0.521619 -0.811976 3 6 0 0.921063 0.242399 -1.894260 4 6 0 0.472672 1.652570 -2.047820 5 6 0 0.003642 2.349058 -0.936513 6 6 0 -0.638457 1.614409 0.081393 7 1 0 -1.334549 -0.331177 0.695077 8 1 0 0.785554 2.180458 -2.950747 9 1 0 -0.006987 3.433339 -0.921304 10 1 0 -1.138262 2.146673 0.891277 11 6 0 1.878367 -0.261219 -2.685141 12 6 0 0.525710 -1.802455 -0.528462 13 1 0 2.249494 -1.273575 -2.600424 14 1 0 2.357516 0.300958 -3.473885 15 1 0 1.257637 -2.388197 -1.063934 16 1 0 0.032928 -2.357420 0.256176 17 16 0 -2.121376 0.264085 -1.922251 18 8 0 -1.256363 1.154936 -2.711893 19 8 0 -2.453728 -1.110947 -2.104448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479411 0.000000 3 C 2.505253 1.486974 0.000000 4 C 2.750725 2.511154 1.487689 0.000000 5 C 2.418954 2.883560 2.489368 1.392870 0.000000 6 C 1.387250 2.478420 2.866656 2.402001 1.410012 7 H 1.090442 2.191999 3.481586 3.837288 3.411232 8 H 3.828262 3.488114 2.211471 1.091714 2.167245 9 H 3.400405 3.964533 3.462660 2.161075 1.084440 10 H 2.156155 3.454906 3.953011 3.387851 2.164653 11 C 3.771407 2.498390 1.339983 2.458607 3.658666 12 C 2.460875 1.341378 2.490610 3.774714 4.204060 13 H 4.232314 2.789072 2.135784 3.467678 4.575578 14 H 4.640770 3.495983 2.135894 2.722711 4.021653 15 H 3.466957 2.138103 2.778985 4.232256 4.902073 16 H 2.729054 2.134576 3.488870 4.645621 4.855337 17 S 2.326062 2.730089 3.042645 2.944952 3.135999 18 O 2.871539 2.945658 2.498485 1.917862 2.483044 19 O 2.994006 3.050417 3.642106 4.025425 4.401633 6 7 8 9 10 6 C 0.000000 7 H 2.155565 0.000000 8 H 3.397365 4.908684 0.000000 9 H 2.170866 4.306587 2.513259 0.000000 10 H 1.090423 2.493344 4.296901 2.494142 0.000000 11 C 4.184028 4.664075 2.688230 4.507265 5.262011 12 C 3.660898 2.668758 4.668896 5.277464 4.514430 13 H 4.885985 4.959214 3.767783 5.483264 5.947012 14 H 4.831254 5.604569 2.505446 4.681704 5.889123 15 H 4.574691 3.747649 4.965434 5.959017 5.488918 16 H 4.031964 2.483604 5.607418 5.909394 4.697008 17 S 2.834962 2.797112 3.630500 3.939124 3.525137 18 O 2.897476 3.717807 2.297426 3.155672 3.739027 19 O 3.937089 3.114152 4.694946 5.294988 4.617024 11 12 13 14 15 11 C 0.000000 12 C 2.975963 0.000000 13 H 1.081561 2.746666 0.000000 14 H 1.080623 4.056524 1.803817 0.000000 15 H 2.745478 1.079602 2.141720 3.774805 0.000000 16 H 4.055989 1.080035 3.774659 5.136540 1.800986 17 S 4.105593 3.635974 4.682822 4.740191 4.380529 18 O 3.439876 4.085256 4.266277 3.790782 4.646477 19 O 4.452673 3.440781 4.732097 5.197779 4.060575 16 17 18 19 16 H 0.000000 17 S 4.032228 0.000000 18 O 4.775809 1.471529 0.000000 19 O 3.648247 1.426312 2.633799 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 -0.270211 -0.097476 1.456681 2 6 0 0.775950 -0.800584 0.682186 3 6 0 1.419744 0.003859 -0.389959 4 6 0 0.903935 1.391609 -0.535929 5 6 0 0.394618 2.055731 0.577455 6 6 0 -0.217054 1.282742 1.585660 7 1 0 -0.821003 -0.699206 2.180293 8 1 0 1.196186 1.941128 -1.432845 9 1 0 0.330928 3.138050 0.600669 10 1 0 -0.747232 1.783675 2.396214 11 6 0 2.405350 -0.446279 -1.178318 12 6 0 1.116403 -2.068388 0.957971 13 1 0 2.824973 -1.439938 -1.098728 14 1 0 2.861291 0.144718 -1.959718 15 1 0 1.879350 -2.613531 0.422928 16 1 0 0.646519 -2.652815 1.735229 17 16 0 -1.619892 -0.122780 -0.437596 18 8 0 -0.794609 0.815332 -1.214934 19 8 0 -1.883534 -1.510942 -0.632188 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954752 1.1016549 0.9364623 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 349.5553380064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000312 0.000043 0.000670 Ang= 0.08 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) = 0.953540110868E-02 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000069 -0.000001664 -0.000000972 2 6 0.000000638 -0.000000174 0.000000289 3 6 -0.000000294 -0.000000386 -0.000000183 4 6 0.000001751 0.000000284 0.000000001 5 6 -0.000001647 0.000000544 0.000000087 6 6 -0.000000177 0.000000924 -0.000000159 7 1 -0.000000067 0.000000095 0.000000049 8 1 -0.000000311 -0.000000203 -0.000000300 9 1 0.000000307 0.000000052 0.000000122 10 1 0.000000207 -0.000000023 0.000000120 11 6 0.000000174 -0.000000018 0.000000363 12 6 -0.000000177 -0.000000006 -0.000000307 13 1 0.000000039 0.000000052 0.000000017 14 1 -0.000000039 -0.000000006 -0.000000035 15 1 -0.000000086 -0.000000025 -0.000000053 16 1 0.000000042 0.000000005 0.000000040 17 16 -0.000002354 -0.000000143 0.000000506 18 8 0.000001095 0.000000369 -0.000000251 19 8 0.000000832 0.000000324 0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002354 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001922 RMS 0.000000556 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 --- -0.06958 0.00243 0.01044 0.01084 0.01231 Eigenvalues --- 0.01656 0.01795 0.01921 0.01970 0.02068 Eigenvalues --- 0.02430 0.02900 0.04091 0.04417 0.04589 Eigenvalues --- 0.05071 0.06797 0.07866 0.08435 0.08542 Eigenvalues --- 0.08596 0.10193 0.10425 0.10678 0.10800 Eigenvalues --- 0.10904 0.13816 0.14769 0.14849 0.15855 Eigenvalues --- 0.18010 0.21201 0.26011 0.26414 0.26845 Eigenvalues --- 0.26902 0.27261 0.27932 0.28028 0.28075 Eigenvalues --- 0.29960 0.36873 0.37394 0.39226 0.45603 Eigenvalues --- 0.50333 0.56856 0.61562 0.73326 0.75671 Eigenvalues --- 0.77373 Eigenvectors required to have negative eigenvalues: R10 R18 D1 D5 D6 1 -0.77541 0.20019 -0.19823 0.19004 0.16636 D27 R11 D2 R8 D17 1 -0.16450 -0.15365 -0.14929 0.14447 0.14179 RFO step: Lambda0=1.041578629D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R2 2.62152 0.00000 0.00000 0.00000 0.00000 2.62152 R3 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R4 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R5 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R6 2.81132 0.00000 0.00000 0.00000 0.00000 2.81132 R7 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R8 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R9 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R10 3.62423 0.00000 0.00000 0.00001 0.00001 3.62424 R11 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R12 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.78079 0.00000 0.00000 0.00000 0.00000 2.78079 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.08797 0.00000 0.00000 0.00000 0.00000 2.08798 A2 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A3 2.10213 0.00000 0.00000 0.00000 0.00000 2.10212 A4 2.01144 0.00000 0.00000 0.00000 0.00000 2.01143 A5 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A6 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A7 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A8 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A9 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A10 2.08647 0.00000 0.00000 0.00000 0.00000 2.08647 A11 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A12 1.63235 0.00000 0.00000 0.00000 0.00000 1.63235 A13 2.11134 0.00000 0.00000 0.00000 0.00000 2.11134 A14 1.67340 0.00000 0.00000 -0.00001 -0.00001 1.67339 A15 1.66842 0.00000 0.00000 -0.00001 -0.00001 1.66841 A16 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A17 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A18 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A19 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A20 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A21 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A22 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28108 0.00000 0.00000 0.00000 0.00000 2.28108 A29 2.09582 0.00000 0.00000 0.00001 0.00001 2.09583 D1 -0.47629 0.00000 0.00000 0.00003 0.00003 -0.47626 D2 2.64957 0.00000 0.00000 0.00004 0.00004 2.64962 D3 3.04032 0.00000 0.00000 0.00003 0.00003 3.04034 D4 -0.11700 0.00000 0.00000 0.00004 0.00004 -0.11696 D5 0.49156 0.00000 0.00000 0.00000 0.00000 0.49156 D6 -2.77944 0.00000 0.00000 0.00000 0.00000 -2.77944 D7 -3.04095 0.00000 0.00000 0.00000 0.00000 -3.04095 D8 -0.02877 0.00000 0.00000 0.00000 0.00000 -0.02877 D9 -0.01289 0.00000 0.00000 -0.00004 -0.00004 -0.01293 D10 3.11609 0.00000 0.00000 -0.00005 -0.00005 3.11604 D11 -3.13841 0.00000 0.00000 -0.00005 -0.00005 -3.13847 D12 -0.00944 0.00000 0.00000 -0.00006 -0.00006 -0.00950 D13 -3.13207 0.00000 0.00000 -0.00001 -0.00001 -3.13208 D14 0.01986 0.00000 0.00000 -0.00001 -0.00001 0.01985 D15 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 D16 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D17 0.51192 0.00000 0.00000 0.00003 0.00003 0.51194 D18 -2.92515 0.00000 0.00000 0.00004 0.00004 -2.92511 D19 -1.21238 0.00000 0.00000 0.00003 0.00003 -1.21234 D20 -2.61753 0.00000 0.00000 0.00003 0.00003 -2.61749 D21 0.22859 0.00000 0.00000 0.00004 0.00004 0.22864 D22 1.94136 0.00000 0.00000 0.00004 0.00004 1.94141 D23 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00612 D24 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D25 3.12219 0.00000 0.00000 -0.00001 -0.00001 3.12218 D26 -0.02151 0.00000 0.00000 -0.00001 -0.00001 -0.02152 D27 -0.53182 0.00000 0.00000 0.00001 0.00001 -0.53181 D28 2.77178 0.00000 0.00000 -0.00001 -0.00001 2.77177 D29 2.91658 0.00000 0.00000 0.00000 0.00000 2.91658 D30 -0.06301 0.00000 0.00000 -0.00002 -0.00002 -0.06302 D31 1.16879 0.00000 0.00000 0.00001 0.00001 1.16880 D32 -1.81080 0.00000 0.00000 -0.00001 -0.00001 -1.81080 D33 0.97748 0.00000 0.00000 0.00003 0.00003 0.97750 D34 -1.12040 0.00000 0.00000 0.00003 0.00003 -1.12038 D35 3.03352 0.00000 0.00000 0.00003 0.00003 3.03355 D36 0.02235 0.00000 0.00000 -0.00002 -0.00002 0.02233 D37 -2.99129 0.00000 0.00000 -0.00002 -0.00002 -2.99131 D38 3.00285 0.00000 0.00000 -0.00001 -0.00001 3.00284 D39 -0.01079 0.00000 0.00000 -0.00001 -0.00001 -0.01080 D40 -1.84495 0.00000 0.00000 0.00001 0.00001 -1.84494 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000151 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-1.272609D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4794 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3873 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.487 -DE/DX = 0.0 ! ! R5 R(2,12) 1.3414 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4877 -DE/DX = 0.0 ! ! R7 R(3,11) 1.34 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3929 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0917 -DE/DX = 0.0 ! ! R10 R(4,18) 1.9179 -DE/DX = 0.0 ! ! R11 R(5,6) 1.41 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0844 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0904 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0816 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0806 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0796 -DE/DX = 0.0 ! ! R17 R(12,16) 1.08 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6321 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.2526 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.4431 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.2468 -DE/DX = 0.0 ! ! A5 A(1,2,12) 121.402 -DE/DX = 0.0 ! ! A6 A(3,2,12) 123.3446 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.1686 -DE/DX = 0.0 ! ! A8 A(2,3,11) 124.1197 -DE/DX = 0.0 ! ! A9 A(4,3,11) 120.7077 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5459 -DE/DX = 0.0 ! ! A11 A(3,4,8) 117.2153 -DE/DX = 0.0 ! ! A12 A(3,4,18) 93.5267 -DE/DX = 0.0 ! ! A13 A(5,4,8) 120.9709 -DE/DX = 0.0 ! ! A14 A(5,4,18) 95.8789 -DE/DX = 0.0 ! ! A15 A(8,4,18) 95.5932 -DE/DX = 0.0 ! ! A16 A(4,5,6) 117.9561 -DE/DX = 0.0 ! ! A17 A(4,5,9) 120.961 -DE/DX = 0.0 ! ! A18 A(6,5,9) 120.4216 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7079 -DE/DX = 0.0 ! ! A20 A(1,6,10) 120.5005 -DE/DX = 0.0 ! ! A21 A(5,6,10) 119.3792 -DE/DX = 0.0 ! ! A22 A(3,11,13) 123.4153 -DE/DX = 0.0 ! ! A23 A(3,11,14) 123.5075 -DE/DX = 0.0 ! ! A24 A(13,11,14) 113.0771 -DE/DX = 0.0 ! ! A25 A(2,12,15) 123.6917 -DE/DX = 0.0 ! ! A26 A(2,12,16) 123.2968 -DE/DX = 0.0 ! ! A27 A(15,12,16) 113.0091 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6965 -DE/DX = 0.0 ! ! A29 A(4,18,17) 120.0816 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -27.2896 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 151.8094 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 174.1973 -DE/DX = 0.0 ! ! D4 D(7,1,2,12) -6.7037 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 28.1644 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -159.2504 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -174.2337 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -1.6484 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.7384 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 178.5388 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) -179.8178 -DE/DX = 0.0 ! ! D12 D(12,2,3,11) -0.5407 -DE/DX = 0.0 ! ! D13 D(1,2,12,15) -179.4542 -DE/DX = 0.0 ! ! D14 D(1,2,12,16) 1.1381 -DE/DX = 0.0 ! ! D15 D(3,2,12,15) -0.4297 -DE/DX = 0.0 ! ! D16 D(3,2,12,16) -179.8374 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 29.3306 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -167.5987 -DE/DX = 0.0 ! ! D19 D(2,3,4,18) -69.4641 -DE/DX = 0.0 ! ! D20 D(11,3,4,5) -149.9733 -DE/DX = 0.0 ! ! D21 D(11,3,4,8) 13.0973 -DE/DX = 0.0 ! ! D22 D(11,3,4,18) 111.232 -DE/DX = 0.0 ! ! D23 D(2,3,11,13) -0.3507 -DE/DX = 0.0 ! ! D24 D(2,3,11,14) 179.5283 -DE/DX = 0.0 ! ! D25 D(4,3,11,13) 178.8884 -DE/DX = 0.0 ! ! D26 D(4,3,11,14) -1.2326 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -30.471 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) 158.8114 -DE/DX = 0.0 ! ! D29 D(8,4,5,6) 167.1076 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -3.61 -DE/DX = 0.0 ! ! D31 D(18,4,5,6) 66.9667 -DE/DX = 0.0 ! ! D32 D(18,4,5,9) -103.751 -DE/DX = 0.0 ! ! D33 D(3,4,18,17) 56.0052 -DE/DX = 0.0 ! ! D34 D(5,4,18,17) -64.1945 -DE/DX = 0.0 ! ! D35 D(8,4,18,17) 173.8081 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 1.2806 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) -171.3882 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) 172.0504 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) -0.6184 -DE/DX = 0.0 ! ! D40 D(19,17,18,4) -105.708 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759764 0.237515 -0.036549 2 6 0 0.245763 -0.521619 -0.811976 3 6 0 0.921063 0.242399 -1.894260 4 6 0 0.472672 1.652570 -2.047820 5 6 0 0.003642 2.349058 -0.936513 6 6 0 -0.638457 1.614409 0.081393 7 1 0 -1.334549 -0.331177 0.695077 8 1 0 0.785554 2.180458 -2.950747 9 1 0 -0.006987 3.433339 -0.921304 10 1 0 -1.138262 2.146673 0.891277 11 6 0 1.878367 -0.261219 -2.685141 12 6 0 0.525710 -1.802455 -0.528462 13 1 0 2.249494 -1.273575 -2.600424 14 1 0 2.357516 0.300958 -3.473885 15 1 0 1.257637 -2.388197 -1.063934 16 1 0 0.032928 -2.357420 0.256176 17 16 0 -2.121376 0.264085 -1.922251 18 8 0 -1.256363 1.154936 -2.711893 19 8 0 -2.453728 -1.110947 -2.104448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479411 0.000000 3 C 2.505253 1.486974 0.000000 4 C 2.750725 2.511154 1.487689 0.000000 5 C 2.418954 2.883560 2.489368 1.392870 0.000000 6 C 1.387250 2.478420 2.866656 2.402001 1.410012 7 H 1.090442 2.191999 3.481586 3.837288 3.411232 8 H 3.828262 3.488114 2.211471 1.091714 2.167245 9 H 3.400405 3.964533 3.462660 2.161075 1.084440 10 H 2.156155 3.454906 3.953011 3.387851 2.164653 11 C 3.771407 2.498390 1.339983 2.458607 3.658666 12 C 2.460875 1.341378 2.490610 3.774714 4.204060 13 H 4.232314 2.789072 2.135784 3.467678 4.575578 14 H 4.640770 3.495983 2.135894 2.722711 4.021653 15 H 3.466957 2.138103 2.778985 4.232256 4.902073 16 H 2.729054 2.134576 3.488870 4.645621 4.855337 17 S 2.326062 2.730089 3.042645 2.944952 3.135999 18 O 2.871539 2.945658 2.498485 1.917862 2.483044 19 O 2.994006 3.050417 3.642106 4.025425 4.401633 6 7 8 9 10 6 C 0.000000 7 H 2.155565 0.000000 8 H 3.397365 4.908684 0.000000 9 H 2.170866 4.306587 2.513259 0.000000 10 H 1.090423 2.493344 4.296901 2.494142 0.000000 11 C 4.184028 4.664075 2.688230 4.507265 5.262011 12 C 3.660898 2.668758 4.668896 5.277464 4.514430 13 H 4.885985 4.959214 3.767783 5.483264 5.947012 14 H 4.831254 5.604569 2.505446 4.681704 5.889123 15 H 4.574691 3.747649 4.965434 5.959017 5.488918 16 H 4.031964 2.483604 5.607418 5.909394 4.697008 17 S 2.834962 2.797112 3.630500 3.939124 3.525137 18 O 2.897476 3.717807 2.297426 3.155672 3.739027 19 O 3.937089 3.114152 4.694946 5.294988 4.617024 11 12 13 14 15 11 C 0.000000 12 C 2.975963 0.000000 13 H 1.081561 2.746666 0.000000 14 H 1.080623 4.056524 1.803817 0.000000 15 H 2.745478 1.079602 2.141720 3.774805 0.000000 16 H 4.055989 1.080035 3.774659 5.136540 1.800986 17 S 4.105593 3.635974 4.682822 4.740191 4.380529 18 O 3.439876 4.085256 4.266277 3.790782 4.646477 19 O 4.452673 3.440781 4.732097 5.197779 4.060575 16 17 18 19 16 H 0.000000 17 S 4.032228 0.000000 18 O 4.775809 1.471529 0.000000 19 O 3.648247 1.426312 2.633799 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 -0.270211 -0.097476 1.456681 2 6 0 0.775950 -0.800584 0.682186 3 6 0 1.419744 0.003859 -0.389959 4 6 0 0.903935 1.391609 -0.535929 5 6 0 0.394618 2.055731 0.577455 6 6 0 -0.217054 1.282742 1.585660 7 1 0 -0.821003 -0.699206 2.180293 8 1 0 1.196186 1.941128 -1.432845 9 1 0 0.330928 3.138050 0.600669 10 1 0 -0.747232 1.783675 2.396214 11 6 0 2.405350 -0.446279 -1.178318 12 6 0 1.116403 -2.068388 0.957971 13 1 0 2.824973 -1.439938 -1.098728 14 1 0 2.861291 0.144718 -1.959718 15 1 0 1.879350 -2.613531 0.422928 16 1 0 0.646519 -2.652815 1.735229 17 16 0 -1.619892 -0.122780 -0.437596 18 8 0 -0.794609 0.815332 -1.214934 19 8 0 -1.883534 -1.510942 -0.632188 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954752 1.1016549 0.9364623 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.345796 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.930434 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021844 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.877251 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.339788 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005666 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 0.832235 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856826 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.833275 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.863393 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319877 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.358008 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838873 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843403 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841049 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838984 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830051 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610831 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 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612417 Mulliken charges: 1 1 C -0.345796 2 C 0.069566 3 C -0.021844 4 C 0.122749 5 C -0.339788 6 C -0.005666 7 H 0.167765 8 H 0.143174 9 H 0.166725 10 H 0.136607 11 C -0.319877 12 C -0.358008 13 H 0.161127 14 H 0.156597 15 H 0.158951 16 H 0.161016 17 S 1.169949 18 O -0.610831 19 O -0.612417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.178031 2 C 0.069566 3 C -0.021844 4 C 0.265923 5 C -0.173063 6 C 0.130941 11 C -0.002153 12 C -0.038041 17 S 1.169949 18 O -0.610831 19 O -0.612417 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6158 Y= 1.0777 Z= 1.4843 Tot= 1.9349 N-N= 3.495553380064D+02 E-N=-6.274445178584D+02 KE=-3.453928601280D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C8H8O2S1|JHT114|07-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.7597644698,0.2375150922,-0. 0365489053|C,0.2457626088,-0.5216186778,-0.8119760095|C,0.9210628873,0 .2423988251,-1.8942599013|C,0.4726720732,1.6525700043,-2.0478195631|C, 0.0036417617,2.3490578182,-0.9365134859|C,-0.6384571664,1.6144090812,0 .0813926265|H,-1.3345493673,-0.3311772721,0.6950766647|H,0.7855535158, 2.180458209,-2.950747227|H,-0.0069870819,3.4333385782,-0.9213042022|H, -1.1382616042,2.1466727156,0.8912770905|C,1.8783674942,-0.2612192985,- 2.6851405837|C,0.5257103785,-1.8024554373,-0.528461588|H,2.2494939464, -1.2735745698,-2.6004242441|H,2.3575162832,0.3009583612,-3.4738853445| H,1.2576368954,-2.3881965324,-1.0639339792|H,0.0329283544,-2.357419802 5,0.2561763235|S,-2.1213762935,0.2640854588,-1.9222506811|O,-1.2563625 04,1.154936015,-2.711892858|O,-2.4537281719,-1.1109467284,-2.104448132 2||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=8.912e-009|RMS F=6.035e-007|Dipole=0.2664955,0.4159861,0.5791606|PG=C01 [X(C8H8O2S1)] ||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 18:23:49 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7597644698,0.2375150922,-0.0365489053 C,0,0.2457626088,-0.5216186778,-0.8119760095 C,0,0.9210628873,0.2423988251,-1.8942599013 C,0,0.4726720732,1.6525700043,-2.0478195631 C,0,0.0036417617,2.3490578182,-0.9365134859 C,0,-0.6384571664,1.6144090812,0.0813926265 H,0,-1.3345493673,-0.3311772721,0.6950766647 H,0,0.7855535158,2.180458209,-2.950747227 H,0,-0.0069870819,3.4333385782,-0.9213042022 H,0,-1.1382616042,2.1466727156,0.8912770905 C,0,1.8783674942,-0.2612192985,-2.6851405837 C,0,0.5257103785,-1.8024554373,-0.528461588 H,0,2.2494939464,-1.2735745698,-2.6004242441 H,0,2.3575162832,0.3009583612,-3.4738853445 H,0,1.2576368954,-2.3881965324,-1.0639339792 H,0,0.0329283544,-2.3574198025,0.2561763235 S,0,-2.1213762935,0.2640854588,-1.9222506811 O,0,-1.256362504,1.154936015,-2.711892858 O,0,-2.4537281719,-1.1109467284,-2.1044481322 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4794 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3873 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.487 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.3414 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4877 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.34 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3929 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0917 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.9179 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.41 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0844 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0816 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0806 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0796 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.08 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.6321 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.2526 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.4431 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.2468 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 121.402 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 123.3446 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.1686 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 124.1197 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 120.7077 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5459 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 117.2153 calculate D2E/DX2 analytically ! ! A12 A(3,4,18) 93.5267 calculate D2E/DX2 analytically ! ! A13 A(5,4,8) 120.9709 calculate D2E/DX2 analytically ! ! A14 A(5,4,18) 95.8789 calculate D2E/DX2 analytically ! ! A15 A(8,4,18) 95.5932 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 117.9561 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 120.961 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 120.4216 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.7079 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 120.5005 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 119.3792 calculate D2E/DX2 analytically ! ! A22 A(3,11,13) 123.4153 calculate D2E/DX2 analytically ! ! A23 A(3,11,14) 123.5075 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 113.0771 calculate D2E/DX2 analytically ! ! A25 A(2,12,15) 123.6917 calculate D2E/DX2 analytically ! ! A26 A(2,12,16) 123.2968 calculate D2E/DX2 analytically ! ! A27 A(15,12,16) 113.0091 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.6965 calculate D2E/DX2 analytically ! ! A29 A(4,18,17) 120.0816 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -27.2896 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 151.8094 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 174.1973 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,12) -6.7037 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 28.1644 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -159.2504 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -174.2337 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -1.6484 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.7384 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 178.5388 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) -179.8178 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,11) -0.5407 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,15) -179.4542 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,16) 1.1381 calculate D2E/DX2 analytically ! ! D15 D(3,2,12,15) -0.4297 calculate D2E/DX2 analytically ! ! D16 D(3,2,12,16) -179.8374 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 29.3306 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) -167.5987 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,18) -69.4641 calculate D2E/DX2 analytically ! ! D20 D(11,3,4,5) -149.9733 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,8) 13.0973 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,18) 111.232 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,13) -0.3507 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,14) 179.5283 calculate D2E/DX2 analytically ! ! D25 D(4,3,11,13) 178.8884 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,14) -1.2326 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -30.471 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) 158.8114 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) 167.1076 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -3.61 calculate D2E/DX2 analytically ! ! D31 D(18,4,5,6) 66.9667 calculate D2E/DX2 analytically ! ! D32 D(18,4,5,9) -103.751 calculate D2E/DX2 analytically ! ! D33 D(3,4,18,17) 56.0052 calculate D2E/DX2 analytically ! ! D34 D(5,4,18,17) -64.1945 calculate D2E/DX2 analytically ! ! D35 D(8,4,18,17) 173.8081 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 1.2806 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) -171.3882 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) 172.0504 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) -0.6184 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,4) -105.708 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 -0.759764 0.237515 -0.036549 2 6 0 0.245763 -0.521619 -0.811976 3 6 0 0.921063 0.242399 -1.894260 4 6 0 0.472672 1.652570 -2.047820 5 6 0 0.003642 2.349058 -0.936513 6 6 0 -0.638457 1.614409 0.081393 7 1 0 -1.334549 -0.331177 0.695077 8 1 0 0.785554 2.180458 -2.950747 9 1 0 -0.006987 3.433339 -0.921304 10 1 0 -1.138262 2.146673 0.891277 11 6 0 1.878367 -0.261219 -2.685141 12 6 0 0.525710 -1.802455 -0.528462 13 1 0 2.249494 -1.273575 -2.600424 14 1 0 2.357516 0.300958 -3.473885 15 1 0 1.257637 -2.388197 -1.063934 16 1 0 0.032928 -2.357420 0.256176 17 16 0 -2.121376 0.264085 -1.922251 18 8 0 -1.256363 1.154936 -2.711893 19 8 0 -2.453728 -1.110947 -2.104448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479411 0.000000 3 C 2.505253 1.486974 0.000000 4 C 2.750725 2.511154 1.487689 0.000000 5 C 2.418954 2.883560 2.489368 1.392870 0.000000 6 C 1.387250 2.478420 2.866656 2.402001 1.410012 7 H 1.090442 2.191999 3.481586 3.837288 3.411232 8 H 3.828262 3.488114 2.211471 1.091714 2.167245 9 H 3.400405 3.964533 3.462660 2.161075 1.084440 10 H 2.156155 3.454906 3.953011 3.387851 2.164653 11 C 3.771407 2.498390 1.339983 2.458607 3.658666 12 C 2.460875 1.341378 2.490610 3.774714 4.204060 13 H 4.232314 2.789072 2.135784 3.467678 4.575578 14 H 4.640770 3.495983 2.135894 2.722711 4.021653 15 H 3.466957 2.138103 2.778985 4.232256 4.902073 16 H 2.729054 2.134576 3.488870 4.645621 4.855337 17 S 2.326062 2.730089 3.042645 2.944952 3.135999 18 O 2.871539 2.945658 2.498485 1.917862 2.483044 19 O 2.994006 3.050417 3.642106 4.025425 4.401633 6 7 8 9 10 6 C 0.000000 7 H 2.155565 0.000000 8 H 3.397365 4.908684 0.000000 9 H 2.170866 4.306587 2.513259 0.000000 10 H 1.090423 2.493344 4.296901 2.494142 0.000000 11 C 4.184028 4.664075 2.688230 4.507265 5.262011 12 C 3.660898 2.668758 4.668896 5.277464 4.514430 13 H 4.885985 4.959214 3.767783 5.483264 5.947012 14 H 4.831254 5.604569 2.505446 4.681704 5.889123 15 H 4.574691 3.747649 4.965434 5.959017 5.488918 16 H 4.031964 2.483604 5.607418 5.909394 4.697008 17 S 2.834962 2.797112 3.630500 3.939124 3.525137 18 O 2.897476 3.717807 2.297426 3.155672 3.739027 19 O 3.937089 3.114152 4.694946 5.294988 4.617024 11 12 13 14 15 11 C 0.000000 12 C 2.975963 0.000000 13 H 1.081561 2.746666 0.000000 14 H 1.080623 4.056524 1.803817 0.000000 15 H 2.745478 1.079602 2.141720 3.774805 0.000000 16 H 4.055989 1.080035 3.774659 5.136540 1.800986 17 S 4.105593 3.635974 4.682822 4.740191 4.380529 18 O 3.439876 4.085256 4.266277 3.790782 4.646477 19 O 4.452673 3.440781 4.732097 5.197779 4.060575 16 17 18 19 16 H 0.000000 17 S 4.032228 0.000000 18 O 4.775809 1.471529 0.000000 19 O 3.648247 1.426312 2.633799 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 -0.270211 -0.097476 1.456681 2 6 0 0.775950 -0.800584 0.682186 3 6 0 1.419744 0.003859 -0.389959 4 6 0 0.903935 1.391609 -0.535929 5 6 0 0.394618 2.055731 0.577455 6 6 0 -0.217054 1.282742 1.585660 7 1 0 -0.821003 -0.699206 2.180293 8 1 0 1.196186 1.941128 -1.432845 9 1 0 0.330928 3.138050 0.600669 10 1 0 -0.747232 1.783675 2.396214 11 6 0 2.405350 -0.446279 -1.178318 12 6 0 1.116403 -2.068388 0.957971 13 1 0 2.824973 -1.439938 -1.098728 14 1 0 2.861291 0.144718 -1.959718 15 1 0 1.879350 -2.613531 0.422928 16 1 0 0.646519 -2.652815 1.735229 17 16 0 -1.619892 -0.122780 -0.437596 18 8 0 -0.794609 0.815332 -1.214934 19 8 0 -1.883534 -1.510942 -0.632188 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954752 1.1016549 0.9364623 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 349.5553380064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_exo_TS.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) = 0.953540110487E-02 A.U. after 2 cycles NFock= 1 Conv=0.24D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.345796 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.930434 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021844 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.877251 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.339788 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005666 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 0.832235 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856826 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.833275 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.863393 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319877 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.358008 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838873 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843403 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841049 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838984 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830051 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610831 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 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612417 Mulliken charges: 1 1 C -0.345796 2 C 0.069566 3 C -0.021844 4 C 0.122749 5 C -0.339788 6 C -0.005666 7 H 0.167765 8 H 0.143174 9 H 0.166725 10 H 0.136607 11 C -0.319877 12 C -0.358008 13 H 0.161127 14 H 0.156597 15 H 0.158951 16 H 0.161016 17 S 1.169949 18 O -0.610831 19 O -0.612417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.178031 2 C 0.069566 3 C -0.021844 4 C 0.265923 5 C -0.173063 6 C 0.130941 11 C -0.002153 12 C -0.038041 17 S 1.169949 18 O -0.610831 19 O -0.612417 APT charges: 1 1 C -0.604791 2 C 0.124516 3 C -0.021279 4 C 0.317517 5 C -0.749245 6 C 0.316020 7 H 0.180117 8 H 0.142619 9 H 0.217132 10 H 0.156110 11 C -0.384218 12 C -0.441872 13 H 0.162700 14 H 0.211954 15 H 0.158400 16 H 0.213618 17 S 1.197295 18 O -0.518524 19 O -0.678064 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.424674 2 C 0.124516 3 C -0.021279 4 C 0.460136 5 C -0.532113 6 C 0.472131 11 C -0.009564 12 C -0.069855 17 S 1.197295 18 O -0.518524 19 O -0.678064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6158 Y= 1.0777 Z= 1.4843 Tot= 1.9349 N-N= 3.495553380064D+02 E-N=-6.274445178800D+02 KE=-3.453928600845D+01 Exact polarizability: 93.852 11.208 130.083 -19.078 -6.224 92.207 Approx polarizability: 69.753 17.918 123.297 -17.781 -5.509 75.219 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 --- -482.8270 -1.3496 -1.0218 -0.0399 0.0691 0.4955 Low frequencies --- 2.0393 53.3879 97.6056 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9084694 14.0319892 46.6137511 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 -- -482.8270 53.3879 97.6056 Red. masses -- 9.3137 4.0846 6.4755 Frc consts -- 1.2793 0.0069 0.0363 IR Inten -- 36.8294 0.2383 1.9948 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.05 0.29 0.05 0.01 -0.01 -0.02 -0.11 -0.07 2 6 0.01 0.02 0.00 -0.01 -0.01 -0.07 0.11 -0.02 0.01 3 6 0.02 0.04 0.02 0.07 0.04 0.02 0.06 0.00 0.00 4 6 0.45 0.19 0.24 -0.02 0.00 -0.06 0.02 -0.01 0.03 5 6 0.07 0.02 -0.07 -0.02 0.01 -0.07 -0.05 -0.06 0.03 6 6 -0.02 -0.07 0.05 0.04 0.01 -0.03 -0.07 -0.11 -0.02 7 1 0.11 -0.02 0.13 0.08 0.02 0.03 -0.04 -0.16 -0.13 8 1 0.31 0.08 0.14 -0.06 -0.03 -0.08 0.03 0.03 0.06 9 1 -0.28 0.01 -0.07 -0.07 0.01 -0.10 -0.07 -0.07 0.07 10 1 -0.22 0.06 -0.16 0.07 0.02 -0.01 -0.13 -0.16 -0.03 11 6 -0.02 -0.02 -0.01 0.25 0.14 0.19 0.07 0.05 -0.02 12 6 -0.01 0.00 -0.02 -0.15 -0.08 -0.21 0.32 0.06 0.14 13 1 -0.11 -0.06 -0.09 0.35 0.19 0.28 0.10 0.06 -0.04 14 1 0.03 0.00 0.03 0.32 0.17 0.25 0.04 0.07 -0.01 15 1 -0.05 -0.01 -0.06 -0.21 -0.10 -0.28 0.45 0.16 0.24 16 1 0.01 0.01 0.00 -0.21 -0.12 -0.28 0.38 0.05 0.17 17 16 -0.07 -0.02 -0.13 -0.02 -0.01 0.04 -0.03 0.06 -0.05 18 8 -0.36 -0.13 -0.14 0.00 -0.09 -0.02 0.10 -0.09 -0.08 19 8 -0.04 -0.01 0.01 -0.13 0.00 0.14 -0.41 0.12 0.07 4 5 6 A A A Frequencies -- 146.6826 181.2471 222.1755 Red. masses -- 6.8150 10.3131 5.5515 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2151 0.3191 14.9240 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.00 0.11 0.14 0.15 0.22 -0.03 0.28 2 6 -0.04 0.04 -0.01 0.02 0.10 0.08 0.06 -0.05 0.12 3 6 -0.01 0.07 0.03 -0.01 0.07 0.04 -0.08 -0.05 0.04 4 6 0.04 0.09 0.12 -0.04 0.06 0.00 -0.22 -0.10 -0.07 5 6 -0.08 0.05 0.10 0.03 0.12 0.01 -0.22 -0.05 -0.09 6 6 -0.12 0.01 0.04 0.12 0.16 0.09 0.03 -0.02 0.09 7 1 -0.07 -0.03 -0.04 0.18 0.20 0.24 0.30 -0.02 0.34 8 1 0.12 0.16 0.19 -0.07 0.04 -0.02 -0.19 -0.12 -0.08 9 1 -0.10 0.04 0.13 0.04 0.12 -0.03 -0.38 -0.06 -0.21 10 1 -0.18 -0.04 0.03 0.20 0.18 0.12 0.07 0.00 0.10 11 6 -0.20 0.00 -0.17 -0.11 0.03 -0.06 -0.06 0.00 0.04 12 6 -0.14 -0.02 -0.13 -0.12 0.04 -0.03 0.03 -0.10 -0.01 13 1 -0.32 -0.06 -0.32 -0.13 0.02 -0.09 0.07 0.06 0.13 14 1 -0.24 0.01 -0.18 -0.18 0.00 -0.12 -0.17 -0.02 -0.03 15 1 -0.16 -0.01 -0.17 -0.23 -0.02 -0.13 -0.11 -0.12 -0.20 16 1 -0.21 -0.07 -0.21 -0.11 0.05 -0.02 0.15 -0.11 0.04 17 16 0.14 -0.01 -0.08 0.14 -0.21 0.03 0.05 0.10 -0.05 18 8 0.25 -0.14 -0.13 0.14 -0.14 0.12 0.04 0.03 -0.16 19 8 0.00 -0.03 0.33 -0.39 -0.03 -0.39 0.05 0.11 -0.04 7 8 9 A A A Frequencies -- 252.8208 296.5658 327.8722 Red. masses -- 4.6262 11.4266 3.0706 Frc consts -- 0.1742 0.5921 0.1945 IR Inten -- 13.9033 40.5948 16.2779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.03 -0.02 0.01 0.01 -0.03 -0.04 2 6 -0.10 -0.01 -0.03 0.02 -0.02 0.01 0.02 -0.06 -0.02 3 6 -0.13 -0.01 -0.05 -0.03 -0.01 -0.02 0.01 -0.05 -0.02 4 6 -0.13 0.00 -0.03 -0.01 0.00 -0.05 0.03 -0.03 0.01 5 6 0.18 -0.01 0.12 -0.07 0.00 -0.07 -0.02 -0.03 -0.03 6 6 0.24 0.00 0.16 -0.13 -0.01 -0.11 -0.02 -0.04 -0.03 7 1 -0.10 0.04 -0.03 0.02 -0.02 0.00 0.00 -0.03 -0.04 8 1 -0.21 0.01 -0.05 0.11 0.00 -0.01 0.04 -0.03 0.02 9 1 0.38 -0.01 0.24 -0.13 0.00 -0.10 -0.06 -0.03 -0.04 10 1 0.47 0.01 0.30 -0.29 -0.01 -0.22 -0.05 -0.05 -0.04 11 6 0.00 0.11 0.05 0.00 -0.15 0.10 0.04 0.19 -0.12 12 6 0.00 0.04 0.10 0.04 -0.03 -0.06 -0.16 -0.06 0.19 13 1 0.11 0.16 0.08 -0.05 -0.16 0.27 0.21 0.25 -0.31 14 1 0.02 0.18 0.11 0.11 -0.27 0.07 -0.10 0.40 -0.06 15 1 -0.01 0.02 0.12 0.01 -0.01 -0.12 -0.20 -0.27 0.37 16 1 0.07 0.11 0.20 0.10 -0.06 -0.04 -0.32 0.15 0.26 17 16 -0.01 -0.05 -0.17 0.27 -0.12 -0.13 0.09 0.00 0.06 18 8 -0.04 0.03 -0.08 -0.21 0.50 0.21 -0.08 0.03 -0.07 19 8 -0.02 -0.07 0.10 -0.20 -0.04 0.21 -0.02 0.03 -0.01 10 11 12 A A A Frequencies -- 334.9978 401.4632 427.4571 Red. masses -- 7.2775 2.5835 3.0201 Frc consts -- 0.4812 0.2453 0.3251 IR Inten -- 72.0690 0.0323 2.6790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.03 -0.06 -0.04 0.03 0.05 -0.05 0.00 -0.10 2 6 -0.16 0.00 -0.11 -0.06 -0.07 0.11 0.17 0.04 0.16 3 6 -0.15 0.04 -0.07 -0.11 -0.08 0.06 0.14 0.07 0.18 4 6 0.01 0.09 -0.01 0.02 -0.06 0.00 -0.05 -0.02 -0.01 5 6 -0.01 -0.02 0.03 0.16 0.02 0.00 0.05 0.01 0.03 6 6 0.04 -0.05 0.06 -0.08 0.06 -0.12 0.06 0.00 0.01 7 1 -0.15 -0.05 -0.07 -0.09 0.11 0.07 -0.17 0.00 -0.19 8 1 -0.01 0.11 0.01 0.07 -0.12 -0.03 -0.16 -0.08 -0.08 9 1 0.00 -0.02 0.12 0.40 0.03 0.05 0.10 0.02 0.05 10 1 0.19 -0.05 0.16 -0.27 0.14 -0.28 0.11 -0.02 0.05 11 6 -0.03 -0.11 0.16 -0.06 0.13 0.02 -0.06 -0.02 -0.01 12 6 0.08 0.08 -0.06 0.10 -0.07 -0.07 -0.01 -0.05 -0.04 13 1 -0.21 -0.19 0.31 0.15 0.21 -0.11 0.09 0.05 0.14 14 1 0.26 -0.23 0.25 -0.21 0.30 0.05 -0.38 -0.19 -0.32 15 1 0.17 0.21 -0.08 0.07 0.10 -0.30 0.17 0.05 0.12 16 1 0.24 0.02 -0.02 0.32 -0.24 -0.07 -0.36 -0.24 -0.39 17 16 0.21 0.01 0.19 0.02 0.00 0.02 0.00 -0.01 0.00 18 8 -0.16 -0.08 -0.30 -0.01 -0.01 -0.02 -0.12 0.02 -0.12 19 8 -0.01 0.08 -0.07 0.00 0.01 -0.01 -0.02 -0.01 0.00 13 14 15 A A A Frequencies -- 455.3177 490.9776 550.0944 Red. masses -- 2.7440 3.6163 3.3716 Frc consts -- 0.3352 0.5136 0.6011 IR Inten -- 7.1852 3.2489 3.2682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.08 0.16 -0.06 -0.09 0.06 0.14 -0.14 2 6 -0.09 -0.13 -0.01 0.12 -0.11 -0.04 0.06 -0.06 -0.01 3 6 -0.02 0.00 0.13 -0.12 0.12 -0.01 0.07 -0.10 -0.01 4 6 0.08 0.04 0.03 -0.07 0.17 -0.01 -0.08 -0.10 0.17 5 6 -0.11 0.10 -0.12 0.06 0.17 0.05 -0.06 0.12 0.10 6 6 0.17 0.01 -0.02 0.00 -0.05 -0.15 -0.04 0.17 0.09 7 1 -0.08 0.10 -0.02 0.16 -0.03 -0.05 0.02 0.13 -0.17 8 1 0.16 -0.07 -0.01 -0.09 0.14 -0.03 -0.10 -0.10 0.16 9 1 -0.42 0.08 -0.26 0.19 0.16 0.26 0.00 0.13 -0.07 10 1 0.42 -0.03 0.17 -0.21 -0.17 -0.21 -0.08 0.03 0.13 11 6 -0.08 0.06 0.03 -0.10 -0.01 0.12 0.07 -0.06 -0.04 12 6 0.07 -0.09 0.01 -0.01 -0.14 0.08 0.05 -0.07 -0.02 13 1 -0.22 -0.02 -0.24 -0.23 -0.06 0.32 -0.15 -0.18 -0.31 14 1 0.01 0.21 0.20 0.06 -0.19 0.08 0.31 0.09 0.21 15 1 0.26 0.07 0.12 -0.18 -0.39 0.10 -0.23 -0.20 -0.29 16 1 0.04 -0.21 -0.10 -0.04 0.09 0.24 0.34 0.04 0.24 17 16 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 18 8 0.02 0.01 0.05 0.03 -0.03 -0.01 -0.06 0.02 -0.08 19 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 16 17 18 A A A Frequencies -- 596.8186 603.7328 720.9597 Red. masses -- 1.1845 1.4057 3.5493 Frc consts -- 0.2486 0.3019 1.0870 IR Inten -- 5.4545 5.3310 5.5901 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.04 0.03 0.05 -0.03 -0.02 0.03 -0.07 2 6 -0.02 -0.02 -0.04 -0.04 -0.05 -0.06 0.22 0.08 0.20 3 6 0.00 -0.01 -0.01 -0.05 -0.06 -0.07 -0.24 -0.09 -0.20 4 6 -0.05 -0.02 0.00 0.02 0.00 0.07 0.07 0.03 -0.02 5 6 0.02 0.02 0.02 -0.04 0.05 0.02 -0.04 -0.05 -0.02 6 6 -0.04 0.02 -0.01 -0.01 0.05 0.03 0.02 0.02 0.07 7 1 0.15 0.03 0.12 0.08 0.05 0.02 -0.27 -0.03 -0.31 8 1 -0.08 -0.02 -0.01 0.13 0.04 0.13 0.32 0.15 0.14 9 1 0.13 0.02 0.04 -0.03 0.05 -0.02 -0.10 -0.05 -0.05 10 1 -0.11 0.02 -0.05 0.01 0.00 0.07 0.06 0.02 0.09 11 6 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.03 0.03 12 6 0.01 0.00 0.00 0.02 -0.02 0.00 -0.01 -0.03 -0.01 13 1 -0.20 -0.12 -0.20 0.48 0.21 0.43 -0.06 0.00 0.00 14 1 0.24 0.09 0.20 -0.37 -0.21 -0.38 0.30 0.16 0.31 15 1 0.43 0.19 0.42 0.21 0.07 0.19 0.03 -0.02 0.03 16 1 -0.39 -0.18 -0.36 -0.12 -0.09 -0.13 -0.30 -0.17 -0.30 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 -0.01 0.01 -0.01 0.01 0.01 -0.02 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 779.3113 823.6079 840.7435 Red. masses -- 1.4030 5.1096 2.8436 Frc consts -- 0.5020 2.0421 1.1843 IR Inten -- 112.2641 0.7731 1.6247 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.09 -0.17 0.09 -0.12 0.01 0.11 2 6 0.01 0.02 0.01 0.00 0.12 0.12 -0.04 -0.10 0.09 3 6 0.01 0.00 0.02 -0.02 -0.14 -0.10 0.09 0.04 -0.10 4 6 0.03 0.00 -0.01 -0.08 -0.03 0.18 -0.01 0.15 -0.07 5 6 -0.06 -0.01 -0.02 0.00 0.30 0.04 -0.06 0.05 -0.02 6 6 -0.03 0.01 -0.04 0.14 -0.15 -0.23 -0.04 0.03 0.01 7 1 0.37 0.03 0.33 0.05 -0.03 0.30 -0.28 0.10 0.06 8 1 0.49 0.12 0.21 -0.19 -0.15 0.06 -0.17 0.21 -0.08 9 1 0.44 0.01 0.22 -0.25 0.26 0.07 0.30 0.07 0.31 10 1 0.35 -0.04 0.23 0.13 -0.26 -0.14 0.22 0.12 0.13 11 6 0.00 0.00 0.01 0.10 -0.08 -0.06 0.12 -0.01 -0.12 12 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 0.07 13 1 -0.03 -0.01 -0.05 0.27 0.00 -0.16 -0.01 -0.07 0.04 14 1 -0.01 0.02 0.01 0.07 0.08 0.03 0.29 -0.25 -0.18 15 1 -0.05 -0.02 -0.03 -0.07 0.26 -0.17 0.05 0.04 -0.09 16 1 0.00 0.02 0.01 -0.03 -0.04 -0.11 0.21 -0.39 -0.01 17 16 -0.03 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 18 8 0.02 0.07 -0.08 0.00 0.01 -0.03 -0.03 -0.04 0.03 19 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 22 23 24 A A A Frequencies -- 856.1156 916.8086 947.1539 Red. masses -- 2.6353 1.4187 1.5576 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6286 2.7875 7.9033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.05 -0.07 0.01 -0.06 -0.03 -0.02 0.05 2 6 -0.03 -0.04 0.03 0.03 0.00 0.03 0.00 0.00 -0.01 3 6 0.01 0.03 -0.05 -0.02 0.01 -0.02 0.00 0.04 0.00 4 6 0.02 0.06 -0.04 0.03 0.00 0.01 -0.03 -0.12 0.07 5 6 0.09 -0.02 0.07 0.08 -0.04 0.05 0.02 0.01 -0.02 6 6 0.05 0.02 0.04 -0.07 0.02 -0.03 0.02 0.00 -0.04 7 1 -0.03 0.06 0.10 0.56 0.07 0.48 -0.18 0.02 -0.04 8 1 0.06 0.17 0.04 -0.26 -0.04 -0.10 0.29 -0.09 0.18 9 1 -0.68 -0.04 -0.28 -0.35 -0.05 -0.21 0.06 0.01 -0.19 10 1 -0.38 0.10 -0.27 0.28 0.01 0.21 0.06 0.08 -0.06 11 6 0.03 0.01 -0.03 -0.01 0.03 -0.01 -0.01 0.13 -0.06 12 6 0.00 -0.05 0.03 0.01 -0.02 0.01 0.02 0.00 -0.03 13 1 -0.02 -0.01 0.08 -0.09 0.00 0.12 -0.42 -0.06 0.45 14 1 0.09 -0.11 -0.08 0.09 -0.07 -0.01 0.36 -0.39 -0.17 15 1 0.05 0.04 -0.01 -0.05 -0.03 -0.06 -0.01 -0.14 0.09 16 1 0.06 -0.15 -0.02 0.01 -0.07 -0.02 -0.08 0.14 0.03 17 16 -0.05 -0.01 0.05 0.01 0.00 -0.02 0.00 0.00 0.00 18 8 0.10 0.14 -0.13 -0.02 -0.03 0.02 -0.01 -0.01 0.00 19 8 -0.04 -0.14 -0.01 0.01 0.04 0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 949.8976 980.5279 989.3815 Red. masses -- 1.5538 1.5750 1.5625 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4805 2.6657 47.8383 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.10 0.11 0.00 0.03 0.03 0.00 0.02 2 6 -0.03 0.02 0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.01 3 6 0.01 0.01 0.01 -0.02 0.00 0.00 0.03 0.01 0.01 4 6 -0.01 -0.03 0.00 0.04 -0.02 0.03 -0.12 0.01 -0.06 5 6 -0.02 -0.03 0.00 0.03 0.00 0.01 0.10 0.01 0.05 6 6 0.05 -0.03 0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 7 1 0.19 -0.03 -0.02 -0.31 -0.12 -0.39 -0.16 -0.01 -0.14 8 1 0.16 0.02 0.09 -0.31 -0.15 -0.18 0.63 0.27 0.35 9 1 0.06 -0.03 0.04 -0.05 0.00 -0.08 -0.39 -0.01 -0.15 10 1 -0.23 -0.15 -0.10 0.52 -0.09 0.39 0.24 -0.01 0.14 11 6 -0.01 0.05 -0.01 -0.02 0.02 0.00 0.02 -0.04 0.02 12 6 -0.11 0.03 0.10 -0.04 0.01 0.02 -0.01 -0.01 0.00 13 1 -0.15 -0.02 0.13 -0.03 0.02 0.11 0.07 -0.02 -0.20 14 1 0.10 -0.12 -0.06 0.03 -0.03 0.00 -0.11 0.08 0.01 15 1 0.05 0.56 -0.33 0.07 0.21 -0.04 0.03 0.05 0.00 16 1 0.30 -0.45 -0.08 0.11 -0.11 0.01 0.07 -0.02 0.03 17 16 0.00 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.01 18 8 -0.01 -0.02 0.01 0.04 0.04 -0.03 -0.04 -0.04 0.02 19 8 0.00 0.02 0.00 -0.01 -0.05 -0.01 0.01 0.05 0.00 28 29 30 A A A Frequencies -- 1028.5602 1039.6139 1138.6210 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0431 102.9292 7.8819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.06 0.05 -0.04 2 6 0.04 0.02 0.04 -0.01 0.00 -0.01 -0.03 0.00 0.04 3 6 -0.02 -0.01 -0.02 -0.04 -0.02 -0.03 0.01 0.02 -0.01 4 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 0.02 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.11 7 1 0.06 0.01 0.06 -0.03 -0.01 -0.03 -0.27 0.59 0.16 8 1 -0.04 -0.01 -0.02 -0.06 -0.01 -0.02 -0.33 0.47 0.25 9 1 0.02 0.00 0.01 0.01 0.00 -0.01 -0.08 -0.12 0.23 10 1 -0.03 0.01 -0.02 0.02 0.00 0.01 0.11 0.05 -0.10 11 6 0.04 0.02 0.04 0.11 0.06 0.11 0.00 0.00 0.00 12 6 -0.11 -0.05 -0.11 0.04 0.02 0.04 0.01 0.01 -0.02 13 1 -0.16 -0.08 -0.14 -0.45 -0.22 -0.42 0.00 0.00 0.01 14 1 -0.14 -0.08 -0.14 -0.44 -0.23 -0.43 -0.02 0.03 0.01 15 1 0.45 0.20 0.43 -0.15 -0.07 -0.15 0.00 -0.02 0.02 16 1 0.44 0.22 0.43 -0.16 -0.07 -0.15 -0.06 0.09 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 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1146.1842 1168.0607 1182.6684 Red. masses -- 1.4810 9.6149 1.0942 Frc consts -- 1.1463 7.7290 0.9017 IR Inten -- 31.9878 180.9329 7.8200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.03 0.01 0.05 -0.04 -0.01 0.02 0.00 2 6 0.06 0.00 -0.06 -0.01 0.00 0.02 0.04 0.00 -0.04 3 6 0.00 0.09 -0.04 0.01 -0.04 0.03 0.00 -0.03 0.01 4 6 -0.02 -0.04 0.08 -0.09 0.00 -0.03 -0.02 0.00 0.03 5 6 0.00 -0.02 -0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 6 6 0.02 0.01 -0.01 0.00 -0.03 -0.03 0.00 0.00 -0.02 7 1 0.07 -0.23 -0.05 0.02 0.24 0.15 0.09 -0.17 -0.09 8 1 -0.20 0.34 0.24 0.24 -0.10 0.03 0.07 -0.20 -0.07 9 1 0.28 0.01 -0.47 -0.31 -0.05 0.52 -0.28 -0.05 0.56 10 1 0.14 0.44 -0.20 0.02 -0.03 0.00 0.21 0.62 -0.26 11 6 -0.02 -0.04 0.04 0.01 0.01 -0.02 0.00 0.01 0.00 12 6 -0.03 -0.03 0.04 0.00 0.01 -0.03 -0.01 0.00 0.01 13 1 0.07 0.02 -0.07 -0.01 -0.01 0.00 -0.03 0.00 0.03 14 1 -0.15 0.16 0.08 0.09 -0.07 -0.02 0.00 -0.01 0.00 15 1 0.01 0.08 -0.05 0.03 0.00 0.03 0.01 0.04 -0.03 16 1 0.12 -0.18 -0.02 0.00 0.10 0.06 0.03 -0.05 -0.01 17 16 0.01 0.03 0.00 0.12 0.32 -0.03 -0.01 -0.01 0.00 18 8 0.00 -0.01 0.01 -0.12 -0.15 0.13 0.01 0.01 -0.01 19 8 -0.01 -0.04 -0.01 -0.10 -0.49 -0.07 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1243.9542 1305.8662 1328.8558 Red. masses -- 1.3948 1.3362 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6711 15.7653 19.1416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 0.05 -0.05 -0.05 0.02 0.03 -0.02 2 6 0.08 0.00 -0.08 -0.03 -0.02 0.04 -0.06 0.03 0.05 3 6 -0.01 0.11 -0.06 -0.02 -0.04 0.04 -0.02 0.08 -0.02 4 6 -0.01 -0.02 0.04 -0.02 0.09 0.00 -0.01 -0.01 0.04 5 6 0.00 -0.02 0.01 -0.02 -0.01 0.05 -0.01 -0.04 0.01 6 6 -0.01 -0.02 0.01 -0.02 -0.04 0.02 0.02 -0.01 -0.03 7 1 -0.30 0.56 0.27 -0.05 0.17 0.06 0.09 -0.11 -0.08 8 1 0.25 -0.55 -0.21 0.07 -0.14 -0.10 0.06 -0.16 -0.04 9 1 0.02 -0.02 -0.02 0.19 0.01 -0.40 0.02 -0.03 -0.02 10 1 -0.02 -0.04 0.02 0.13 0.39 -0.15 0.02 -0.01 -0.03 11 6 -0.01 -0.03 0.03 0.00 0.01 0.00 -0.02 0.00 0.02 12 6 -0.02 -0.02 0.03 0.01 0.00 -0.01 0.00 0.03 -0.02 13 1 0.07 0.02 -0.08 0.19 0.07 -0.23 0.32 0.12 -0.40 14 1 -0.11 0.11 0.05 0.24 -0.30 -0.09 0.25 -0.34 -0.09 15 1 0.01 0.08 -0.06 0.06 0.26 -0.19 -0.10 -0.41 0.31 16 1 0.08 -0.13 -0.02 -0.24 0.31 0.09 0.25 -0.32 -0.11 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5230 1371.1342 1433.9745 Red. masses -- 1.3759 2.4256 4.2648 Frc consts -- 1.4654 2.6868 5.1670 IR Inten -- 4.7667 26.3472 10.1662 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.04 0.04 0.04 -0.04 -0.11 0.25 0.11 2 6 -0.05 0.03 0.04 -0.15 -0.03 0.17 0.09 0.00 -0.09 3 6 0.03 -0.06 0.00 0.02 0.19 -0.12 0.00 -0.12 0.05 4 6 -0.02 0.08 -0.01 -0.01 -0.03 0.06 -0.12 0.23 0.12 5 6 -0.02 0.00 0.05 -0.01 -0.05 0.02 -0.04 -0.21 0.04 6 6 -0.01 -0.04 0.01 0.02 0.00 -0.04 0.11 -0.02 -0.18 7 1 -0.05 0.13 0.04 0.22 -0.33 -0.18 0.17 -0.31 -0.20 8 1 0.08 -0.13 -0.09 0.17 -0.35 -0.10 0.09 -0.31 -0.10 9 1 0.13 0.02 -0.27 0.00 -0.04 0.03 0.19 -0.15 -0.34 10 1 0.09 0.26 -0.11 0.03 0.00 -0.04 -0.05 -0.47 0.03 11 6 0.04 -0.01 -0.04 0.05 -0.06 -0.02 0.02 0.00 -0.02 12 6 -0.01 0.05 -0.02 0.04 -0.07 -0.01 0.01 -0.03 0.01 13 1 -0.29 -0.12 0.36 -0.08 -0.07 0.12 -0.06 -0.04 0.10 14 1 -0.23 0.33 0.07 -0.26 0.36 0.07 0.00 0.01 0.00 15 1 -0.10 -0.34 0.27 0.07 0.15 -0.14 0.04 0.07 -0.08 16 1 0.24 -0.27 -0.11 -0.31 0.36 0.13 -0.01 0.01 0.01 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 0.01 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.2203 1600.3720 1761.1619 Red. masses -- 9.7044 8.6315 9.9171 Frc consts -- 12.7145 13.0250 18.1231 IR Inten -- 233.3412 50.8441 3.2549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.22 0.10 -0.05 0.43 0.05 0.04 -0.05 -0.03 2 6 0.02 0.02 -0.07 0.02 0.01 -0.03 -0.15 0.63 -0.15 3 6 -0.03 0.01 0.01 0.01 0.03 -0.02 -0.17 0.01 0.17 4 6 0.21 -0.11 -0.22 0.16 -0.22 -0.26 -0.01 -0.01 0.01 5 6 -0.26 -0.06 0.51 -0.13 0.21 0.28 0.01 0.00 -0.02 6 6 0.18 0.41 -0.25 -0.02 -0.46 -0.01 0.00 -0.02 0.01 7 1 -0.07 -0.28 -0.12 0.13 0.02 -0.12 -0.06 0.12 0.03 8 1 0.09 -0.15 -0.24 -0.01 0.16 -0.07 -0.04 0.02 0.04 9 1 -0.07 0.00 -0.07 0.13 0.15 -0.28 -0.01 -0.01 0.00 10 1 -0.06 0.01 -0.09 0.18 0.20 -0.21 0.00 0.00 -0.03 11 6 -0.02 0.02 0.02 -0.04 0.02 0.03 0.12 -0.05 -0.10 12 6 -0.01 -0.01 0.02 0.02 -0.06 0.01 0.13 -0.49 0.11 13 1 0.02 0.03 -0.03 -0.01 0.04 -0.03 0.03 -0.08 0.01 14 1 0.00 -0.02 -0.01 0.00 -0.02 0.02 0.06 0.02 -0.07 15 1 0.01 0.07 -0.01 0.05 0.00 -0.04 0.19 -0.14 -0.14 16 1 0.01 -0.05 -0.01 -0.03 0.00 0.03 -0.11 -0.15 0.19 17 16 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.09 -0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6351 2723.0419 2728.1409 Red. masses -- 9.8020 1.0945 1.0950 Frc consts -- 18.0447 4.7818 4.8015 IR Inten -- 3.6734 37.0348 40.8691 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 -0.10 0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.48 -0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.03 0.06 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.01 0.03 -0.01 -0.01 0.01 -0.06 -0.07 0.08 8 1 0.07 -0.09 -0.03 -0.04 -0.08 0.13 0.00 0.00 0.00 9 1 0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.03 11 6 -0.39 0.18 0.31 0.00 -0.08 0.04 0.00 0.01 0.00 12 6 0.05 -0.17 0.03 -0.01 0.00 0.01 -0.06 0.00 0.06 13 1 -0.09 0.27 -0.03 -0.31 0.65 -0.02 0.03 -0.07 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 -0.05 -0.05 0.05 -0.04 -0.04 0.50 -0.40 -0.33 16 1 -0.07 -0.02 0.08 0.03 0.04 -0.05 0.26 0.40 -0.47 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1240 2743.3513 2753.0328 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.1899 23.7558 127.2291 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 -0.03 0.02 0.03 0.03 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 6 6 0.00 0.00 0.00 0.03 -0.03 -0.04 0.02 -0.01 -0.03 7 1 -0.05 -0.06 0.07 0.28 0.30 -0.36 -0.41 -0.45 0.53 8 1 -0.26 -0.49 0.80 -0.03 -0.05 0.09 0.01 0.02 -0.03 9 1 -0.01 0.14 0.00 0.01 -0.10 0.00 0.01 -0.23 -0.01 10 1 0.02 -0.02 -0.02 -0.39 0.37 0.61 -0.25 0.25 0.40 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 13 1 0.06 -0.12 0.00 0.01 -0.01 0.00 0.00 0.01 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 0.01 0.05 -0.04 -0.03 -0.07 0.05 0.05 16 1 -0.01 -0.01 0.02 0.02 0.04 -0.04 0.00 0.00 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 -- 2771.0403 2779.5119 2788.2656 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3787 220.5224 122.7489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.06 0.07 0.00 0.00 0.00 -0.03 -0.04 0.05 8 1 0.04 0.07 -0.11 -0.01 -0.02 0.04 0.01 0.02 -0.03 9 1 -0.05 0.94 0.03 0.01 -0.13 0.00 0.00 0.08 0.00 10 1 -0.10 0.10 0.16 0.01 -0.01 -0.01 -0.02 0.02 0.04 11 6 0.01 0.00 -0.01 0.04 -0.02 -0.04 -0.02 0.01 0.02 12 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.05 -0.01 13 1 -0.04 0.11 -0.01 -0.23 0.54 -0.04 0.12 -0.28 0.02 14 1 -0.05 -0.07 0.09 -0.28 -0.35 0.47 0.14 0.18 -0.24 15 1 -0.02 0.02 0.01 0.22 -0.16 -0.16 0.43 -0.30 -0.30 16 1 0.01 0.01 -0.01 -0.15 -0.18 0.24 -0.28 -0.35 0.47 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 1393.111341638.209231927.19037 X 0.99026 -0.11584 -0.07725 Y 0.11432 0.99316 -0.02379 Z 0.07948 0.01472 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29548 1.10165 0.93646 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.0 (Joules/Mol) 82.36998 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.43 211.04 260.77 319.66 (Kelvin) 363.75 426.69 471.73 481.99 577.62 615.01 655.10 706.41 791.46 858.69 868.64 1037.30 1121.25 1184.99 1209.64 1231.76 1319.08 1362.74 1366.69 1410.76 1423.50 1479.87 1495.77 1638.22 1649.10 1680.58 1701.59 1789.77 1878.85 1911.92 1934.47 1972.75 2063.17 2145.53 2302.58 2533.92 2543.23 3917.85 3925.18 3936.67 3947.07 3961.00 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151998 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 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 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115968D-43 -43.935660 -101.165596 Total V=0 0.276619D+17 16.441882 37.858832 Vib (Bot) 0.180443D-57 -57.743660 -132.959692 Vib (Bot) 1 0.387078D+01 0.587799 1.353456 Vib (Bot) 2 0.210358D+01 0.322960 0.743642 Vib (Bot) 3 0.138368D+01 0.141034 0.324743 Vib (Bot) 4 0.110768D+01 0.044415 0.102269 Vib (Bot) 5 0.889489D+00 -0.050860 -0.117108 Vib (Bot) 6 0.770940D+00 -0.112979 -0.260144 Vib (Bot) 7 0.642497D+00 -0.192129 -0.442393 Vib (Bot) 8 0.570619D+00 -0.243654 -0.561033 Vib (Bot) 9 0.556031D+00 -0.254901 -0.586932 Vib (Bot) 10 0.443491D+00 -0.353115 -0.813078 Vib (Bot) 11 0.408424D+00 -0.388888 -0.895449 Vib (Bot) 12 0.375002D+00 -0.425966 -0.980823 Vib (Bot) 13 0.337418D+00 -0.471832 -1.086434 Vib (Bot) 14 0.285257D+00 -0.544764 -1.254364 Vib (Bot) 15 0.251011D+00 -0.600307 -1.382258 Vib (Bot) 16 0.246378D+00 -0.608399 -1.400890 Vib (V=0) 0.430409D+03 2.633881 6.064736 Vib (V=0) 1 0.440294D+01 0.643743 1.482273 Vib (V=0) 2 0.266219D+01 0.425239 0.979149 Vib (V=0) 3 0.197124D+01 0.294740 0.678664 Vib (V=0) 4 0.171530D+01 0.234341 0.539589 Vib (V=0) 5 0.152039D+01 0.181954 0.418965 Vib (V=0) 6 0.141888D+01 0.151947 0.349871 Vib (V=0) 7 0.131413D+01 0.118637 0.273173 Vib (V=0) 8 0.125869D+01 0.099918 0.230069 Vib (V=0) 9 0.124778D+01 0.096137 0.221363 Vib (V=0) 10 0.116834D+01 0.067571 0.155588 Vib (V=0) 11 0.114561D+01 0.059036 0.135936 Vib (V=0) 12 0.112500D+01 0.051153 0.117784 Vib (V=0) 13 0.110320D+01 0.042654 0.098215 Vib (V=0) 14 0.107565D+01 0.031671 0.072924 Vib (V=0) 15 0.105947D+01 0.025089 0.057769 Vib (V=0) 16 0.105741D+01 0.024242 0.055819 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750734D+06 5.875486 13.528807 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000065 -0.000001672 -0.000000979 2 6 0.000000638 -0.000000175 0.000000293 3 6 -0.000000296 -0.000000388 -0.000000185 4 6 0.000001744 0.000000279 -0.000000008 5 6 -0.000001651 0.000000543 0.000000100 6 6 -0.000000173 0.000000936 -0.000000165 7 1 -0.000000067 0.000000095 0.000000049 8 1 -0.000000311 -0.000000203 -0.000000300 9 1 0.000000308 0.000000051 0.000000122 10 1 0.000000207 -0.000000023 0.000000121 11 6 0.000000177 -0.000000016 0.000000365 12 6 -0.000000176 -0.000000005 -0.000000306 13 1 0.000000039 0.000000051 0.000000018 14 1 -0.000000040 -0.000000006 -0.000000036 15 1 -0.000000088 -0.000000025 -0.000000053 16 1 0.000000043 0.000000006 0.000000040 17 16 -0.000002356 -0.000000140 0.000000513 18 8 0.000001105 0.000000370 -0.000000253 19 8 0.000000832 0.000000322 0.000000665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002356 RMS 0.000000605 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001924 RMS 0.000000558 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07496 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05446 0.07219 0.07904 0.08496 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18493 0.22373 0.25907 0.26451 0.26828 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28526 0.36633 0.37091 0.39171 0.44803 Eigenvalues --- 0.50192 0.53859 0.62495 0.75610 0.76644 Eigenvalues --- 0.81663 Eigenvectors required to have negative eigenvalues: R10 R18 D1 D5 R11 1 -0.76461 0.23251 -0.18914 0.18349 -0.16937 D6 R8 R2 D27 D2 1 0.16461 0.16225 0.15558 -0.15018 -0.14114 Angle between quadratic step and forces= 75.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R2 2.62152 0.00000 0.00000 0.00000 0.00000 2.62153 R3 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R4 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R5 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R6 2.81132 0.00000 0.00000 0.00000 0.00000 2.81132 R7 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R8 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R9 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R10 3.62423 0.00000 0.00000 0.00001 0.00001 3.62425 R11 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R12 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.78079 0.00000 0.00000 0.00000 0.00000 2.78079 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.08797 0.00000 0.00000 0.00001 0.00001 2.08798 A2 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A3 2.10213 0.00000 0.00000 0.00000 0.00000 2.10212 A4 2.01144 0.00000 0.00000 0.00000 0.00000 2.01144 A5 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A6 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A7 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A8 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A9 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A10 2.08647 0.00000 0.00000 0.00000 0.00000 2.08647 A11 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A12 1.63235 0.00000 0.00000 0.00001 0.00001 1.63235 A13 2.11134 0.00000 0.00000 0.00000 0.00000 2.11134 A14 1.67340 0.00000 0.00000 -0.00001 -0.00001 1.67340 A15 1.66842 0.00000 0.00000 -0.00001 -0.00001 1.66841 A16 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A17 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A18 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A19 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A20 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A21 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A22 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28108 0.00000 0.00000 0.00000 0.00000 2.28108 A29 2.09582 0.00000 0.00000 0.00001 0.00001 2.09583 D1 -0.47629 0.00000 0.00000 0.00004 0.00004 -0.47625 D2 2.64957 0.00000 0.00000 0.00005 0.00005 2.64963 D3 3.04032 0.00000 0.00000 0.00004 0.00004 3.04035 D4 -0.11700 0.00000 0.00000 0.00005 0.00005 -0.11695 D5 0.49156 0.00000 0.00000 0.00000 0.00000 0.49156 D6 -2.77944 0.00000 0.00000 0.00000 0.00000 -2.77944 D7 -3.04095 0.00000 0.00000 0.00000 0.00000 -3.04095 D8 -0.02877 0.00000 0.00000 0.00000 0.00000 -0.02877 D9 -0.01289 0.00000 0.00000 -0.00005 -0.00005 -0.01294 D10 3.11609 0.00000 0.00000 -0.00007 -0.00007 3.11602 D11 -3.13841 0.00000 0.00000 -0.00007 -0.00007 -3.13848 D12 -0.00944 0.00000 0.00000 -0.00008 -0.00008 -0.00952 D13 -3.13207 0.00000 0.00000 -0.00001 -0.00001 -3.13208 D14 0.01986 0.00000 0.00000 -0.00001 -0.00001 0.01985 D15 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 D16 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D17 0.51192 0.00000 0.00000 0.00003 0.00003 0.51195 D18 -2.92515 0.00000 0.00000 0.00005 0.00005 -2.92510 D19 -1.21238 0.00000 0.00000 0.00004 0.00004 -1.21234 D20 -2.61753 0.00000 0.00000 0.00005 0.00005 -2.61748 D21 0.22859 0.00000 0.00000 0.00006 0.00006 0.22865 D22 1.94136 0.00000 0.00000 0.00005 0.00005 1.94142 D23 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00612 D24 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D25 3.12219 0.00000 0.00000 -0.00001 -0.00001 3.12218 D26 -0.02151 0.00000 0.00000 -0.00001 -0.00001 -0.02153 D27 -0.53182 0.00000 0.00000 0.00001 0.00001 -0.53181 D28 2.77178 0.00000 0.00000 -0.00001 -0.00001 2.77177 D29 2.91658 0.00000 0.00000 -0.00001 -0.00001 2.91657 D30 -0.06301 0.00000 0.00000 -0.00002 -0.00002 -0.06303 D31 1.16879 0.00000 0.00000 0.00001 0.00001 1.16880 D32 -1.81080 0.00000 0.00000 -0.00001 -0.00001 -1.81080 D33 0.97748 0.00000 0.00000 0.00003 0.00003 0.97750 D34 -1.12040 0.00000 0.00000 0.00003 0.00003 -1.12037 D35 3.03352 0.00000 0.00000 0.00003 0.00003 3.03355 D36 0.02235 0.00000 0.00000 -0.00002 -0.00002 0.02233 D37 -2.99129 0.00000 0.00000 -0.00002 -0.00002 -2.99131 D38 3.00285 0.00000 0.00000 -0.00001 -0.00001 3.00284 D39 -0.01079 0.00000 0.00000 -0.00001 -0.00001 -0.01080 D40 -1.84495 0.00000 0.00000 0.00001 0.00001 -1.84495 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000173 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-1.382196D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4794 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3873 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.487 -DE/DX = 0.0 ! ! R5 R(2,12) 1.3414 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4877 -DE/DX = 0.0 ! ! R7 R(3,11) 1.34 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3929 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0917 -DE/DX = 0.0 ! ! R10 R(4,18) 1.9179 -DE/DX = 0.0 ! ! R11 R(5,6) 1.41 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0844 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0904 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0816 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0806 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0796 -DE/DX = 0.0 ! ! R17 R(12,16) 1.08 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6321 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.2526 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.4431 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.2468 -DE/DX = 0.0 ! ! A5 A(1,2,12) 121.402 -DE/DX = 0.0 ! ! A6 A(3,2,12) 123.3446 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.1686 -DE/DX = 0.0 ! ! A8 A(2,3,11) 124.1197 -DE/DX = 0.0 ! ! A9 A(4,3,11) 120.7077 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5459 -DE/DX = 0.0 ! ! A11 A(3,4,8) 117.2153 -DE/DX = 0.0 ! ! A12 A(3,4,18) 93.5267 -DE/DX = 0.0 ! ! A13 A(5,4,8) 120.9709 -DE/DX = 0.0 ! ! A14 A(5,4,18) 95.8789 -DE/DX = 0.0 ! ! A15 A(8,4,18) 95.5932 -DE/DX = 0.0 ! ! A16 A(4,5,6) 117.9561 -DE/DX = 0.0 ! ! A17 A(4,5,9) 120.961 -DE/DX = 0.0 ! ! A18 A(6,5,9) 120.4216 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7079 -DE/DX = 0.0 ! ! A20 A(1,6,10) 120.5005 -DE/DX = 0.0 ! ! A21 A(5,6,10) 119.3792 -DE/DX = 0.0 ! ! A22 A(3,11,13) 123.4153 -DE/DX = 0.0 ! ! A23 A(3,11,14) 123.5075 -DE/DX = 0.0 ! ! A24 A(13,11,14) 113.0771 -DE/DX = 0.0 ! ! A25 A(2,12,15) 123.6917 -DE/DX = 0.0 ! ! A26 A(2,12,16) 123.2968 -DE/DX = 0.0 ! ! A27 A(15,12,16) 113.0091 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6965 -DE/DX = 0.0 ! ! A29 A(4,18,17) 120.0816 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -27.2896 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 151.8094 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 174.1973 -DE/DX = 0.0 ! ! D4 D(7,1,2,12) -6.7037 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 28.1644 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -159.2504 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -174.2337 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -1.6484 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.7384 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 178.5388 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) -179.8178 -DE/DX = 0.0 ! ! D12 D(12,2,3,11) -0.5407 -DE/DX = 0.0 ! ! D13 D(1,2,12,15) -179.4542 -DE/DX = 0.0 ! ! D14 D(1,2,12,16) 1.1381 -DE/DX = 0.0 ! ! D15 D(3,2,12,15) -0.4297 -DE/DX = 0.0 ! ! D16 D(3,2,12,16) -179.8374 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 29.3306 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -167.5987 -DE/DX = 0.0 ! ! D19 D(2,3,4,18) -69.4641 -DE/DX = 0.0 ! ! D20 D(11,3,4,5) -149.9733 -DE/DX = 0.0 ! ! D21 D(11,3,4,8) 13.0973 -DE/DX = 0.0 ! ! D22 D(11,3,4,18) 111.232 -DE/DX = 0.0 ! ! D23 D(2,3,11,13) -0.3507 -DE/DX = 0.0 ! ! D24 D(2,3,11,14) 179.5283 -DE/DX = 0.0 ! ! D25 D(4,3,11,13) 178.8884 -DE/DX = 0.0 ! ! D26 D(4,3,11,14) -1.2326 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -30.471 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) 158.8114 -DE/DX = 0.0 ! ! D29 D(8,4,5,6) 167.1076 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -3.61 -DE/DX = 0.0 ! ! D31 D(18,4,5,6) 66.9667 -DE/DX = 0.0 ! ! D32 D(18,4,5,9) -103.751 -DE/DX = 0.0 ! ! D33 D(3,4,18,17) 56.0052 -DE/DX = 0.0 ! ! D34 D(5,4,18,17) -64.1945 -DE/DX = 0.0 ! ! D35 D(8,4,18,17) 173.8081 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 1.2806 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) -171.3882 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) 172.0504 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) -0.6184 -DE/DX = 0.0 ! ! 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BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 18:23:53 2018.