Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8104. 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 17-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_ts_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.16718 -1.31579 0. C -0.57473 0.02639 -1.35141 C -0.05981 -1.2388 -1.94141 C -1.70171 -2.52917 -0.59583 H -0.34991 2.13556 -1.1002 H -2.91544 -1.37788 0.79261 C 0.01435 1.21791 -1.53637 C 1.08274 -1.32297 -2.63801 H -2.11514 -3.47613 -0.26138 H 1.44899 -2.24331 -3.07015 H 1.73331 -0.48031 -2.82419 H 0.90752 1.35841 -2.1262 C -0.88181 -2.45043 -1.69309 H -0.66204 -3.32802 -2.30337 C -1.78745 -0.10393 -0.51888 H -2.21333 0.82336 -0.13088 O -2.30289 -1.69826 -2.94157 S -3.03175 -0.51433 -2.52968 O -4.3846 -0.35337 -2.11502 Add virtual bond connecting atoms O17 and C13 Dist= 3.85D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4297 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0918 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.3719 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4879 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.342 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.4768 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3408 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.4851 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0861 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.372 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0794 calculate D2E/DX2 analytically ! ! R12 R(7,12) 1.0795 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0807 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.0807 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0913 calculate D2E/DX2 analytically ! ! R16 R(13,17) 2.0357 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0917 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.45 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4241 calculate D2E/DX2 analytically ! ! A1 A(4,1,6) 118.5177 calculate D2E/DX2 analytically ! ! A2 A(4,1,15) 120.1303 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 120.9661 calculate D2E/DX2 analytically ! ! A4 A(3,2,7) 123.2575 calculate D2E/DX2 analytically ! ! A5 A(3,2,15) 115.6392 calculate D2E/DX2 analytically ! ! A6 A(7,2,15) 121.0994 calculate D2E/DX2 analytically ! ! A7 A(2,3,8) 123.6614 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 115.8418 calculate D2E/DX2 analytically ! ! A9 A(8,3,13) 120.4858 calculate D2E/DX2 analytically ! ! A10 A(1,4,9) 119.1919 calculate D2E/DX2 analytically ! ! A11 A(1,4,13) 118.6308 calculate D2E/DX2 analytically ! ! A12 A(9,4,13) 121.5874 calculate D2E/DX2 analytically ! ! A13 A(2,7,5) 123.4377 calculate D2E/DX2 analytically ! ! A14 A(2,7,12) 123.6448 calculate D2E/DX2 analytically ! ! A15 A(5,7,12) 112.9138 calculate D2E/DX2 analytically ! ! A16 A(3,8,10) 123.3669 calculate D2E/DX2 analytically ! ! A17 A(3,8,11) 123.6084 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 113.0246 calculate D2E/DX2 analytically ! ! A19 A(3,13,4) 120.7519 calculate D2E/DX2 analytically ! ! A20 A(3,13,14) 116.8163 calculate D2E/DX2 analytically ! ! A21 A(3,13,17) 88.9906 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 121.4292 calculate D2E/DX2 analytically ! ! A23 A(4,13,17) 95.4236 calculate D2E/DX2 analytically ! ! A24 A(14,13,17) 95.4367 calculate D2E/DX2 analytically ! ! A25 A(1,15,2) 121.2309 calculate D2E/DX2 analytically ! ! A26 A(1,15,16) 120.5259 calculate D2E/DX2 analytically ! ! A27 A(2,15,16) 116.4728 calculate D2E/DX2 analytically ! ! A28 A(13,17,18) 118.5789 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 130.7303 calculate D2E/DX2 analytically ! ! D1 D(6,1,4,9) 1.1795 calculate D2E/DX2 analytically ! ! D2 D(6,1,4,13) 172.5157 calculate D2E/DX2 analytically ! ! D3 D(15,1,4,9) -171.7594 calculate D2E/DX2 analytically ! ! D4 D(15,1,4,13) -0.4232 calculate D2E/DX2 analytically ! ! D5 D(4,1,15,2) -21.5838 calculate D2E/DX2 analytically ! ! D6 D(4,1,15,16) 174.1051 calculate D2E/DX2 analytically ! ! D7 D(6,1,15,2) 165.6528 calculate D2E/DX2 analytically ! ! D8 D(6,1,15,16) 1.3416 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,8) 4.4705 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,13) -176.7356 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,8) -174.8128 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,13) 3.9811 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,5) -179.245 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,12) 0.0008 calculate D2E/DX2 analytically ! ! D15 D(15,2,7,5) 0.0004 calculate D2E/DX2 analytically ! ! D16 D(15,2,7,12) 179.2462 calculate D2E/DX2 analytically ! ! D17 D(3,2,15,1) 18.8129 calculate D2E/DX2 analytically ! ! D18 D(3,2,15,16) -176.2702 calculate D2E/DX2 analytically ! ! D19 D(7,2,15,1) -160.4872 calculate D2E/DX2 analytically ! ! D20 D(7,2,15,16) 4.4298 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,10) -179.5772 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,11) 0.5456 calculate D2E/DX2 analytically ! ! D23 D(13,3,8,10) 1.6824 calculate D2E/DX2 analytically ! ! D24 D(13,3,8,11) -178.1947 calculate D2E/DX2 analytically ! ! D25 D(2,3,13,4) -25.5167 calculate D2E/DX2 analytically ! ! D26 D(2,3,13,14) 165.7768 calculate D2E/DX2 analytically ! ! D27 D(2,3,13,17) 70.1946 calculate D2E/DX2 analytically ! ! D28 D(8,3,13,4) 153.3184 calculate D2E/DX2 analytically ! ! D29 D(8,3,13,14) -15.3881 calculate D2E/DX2 analytically ! ! D30 D(8,3,13,17) -110.9703 calculate D2E/DX2 analytically ! ! D31 D(1,4,13,3) 24.2865 calculate D2E/DX2 analytically ! ! D32 D(1,4,13,14) -167.5328 calculate D2E/DX2 analytically ! ! D33 D(1,4,13,17) -67.7709 calculate D2E/DX2 analytically ! ! D34 D(9,4,13,3) -164.5942 calculate D2E/DX2 analytically ! ! D35 D(9,4,13,14) 3.5865 calculate D2E/DX2 analytically ! ! D36 D(9,4,13,17) 103.3485 calculate D2E/DX2 analytically ! ! D37 D(3,13,17,18) -67.782 calculate D2E/DX2 analytically ! ! D38 D(4,13,17,18) 53.0171 calculate D2E/DX2 analytically ! ! D39 D(14,13,17,18) 175.374 calculate D2E/DX2 analytically ! ! D40 D(13,17,18,19) -108.7784 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 -2.167183 -1.315789 0.000000 2 6 0 -0.574726 0.026387 -1.351407 3 6 0 -0.059806 -1.238798 -1.941408 4 6 0 -1.701709 -2.529165 -0.595830 5 1 0 -0.349914 2.135564 -1.100202 6 1 0 -2.915441 -1.377883 0.792605 7 6 0 0.014345 1.217906 -1.536365 8 6 0 1.082740 -1.322968 -2.638014 9 1 0 -2.115141 -3.476134 -0.261383 10 1 0 1.448989 -2.243314 -3.070154 11 1 0 1.733310 -0.480307 -2.824186 12 1 0 0.907519 1.358415 -2.126197 13 6 0 -0.881807 -2.450433 -1.693086 14 1 0 -0.662036 -3.328016 -2.303367 15 6 0 -1.787453 -0.103928 -0.518879 16 1 0 -2.213326 0.823359 -0.130877 17 8 0 -2.302886 -1.698263 -2.941572 18 16 0 -3.031746 -0.514329 -2.529677 19 8 0 -4.384604 -0.353366 -2.115022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482671 0.000000 3 C 2.866362 1.487930 0.000000 4 C 1.429672 2.893412 2.484245 0.000000 5 H 4.052746 2.135948 3.489715 4.882769 0.000000 6 H 1.091773 3.470981 3.955859 2.174016 4.744361 7 C 3.679551 1.341988 2.490974 4.227291 1.079360 8 C 4.185830 2.494656 1.340804 3.657675 4.047074 9 H 2.176722 3.978528 3.471679 1.086062 5.942289 10 H 4.833513 3.493001 2.135318 4.016328 5.127508 11 H 4.887525 2.784393 2.137726 4.578509 3.762276 12 H 4.596289 2.138141 2.777657 4.925786 1.799379 13 C 2.409595 2.519063 1.485062 1.372009 4.654653 14 H 3.408816 3.487961 2.204207 2.152851 5.603190 15 C 1.371874 1.476750 2.509239 2.427972 2.723927 16 H 2.143645 2.193141 3.488289 3.423062 2.476646 17 O 2.969436 2.913688 2.498568 2.560140 4.680061 18 S 2.790891 2.778064 3.115019 3.093271 4.032066 19 O 3.211936 3.904163 4.417919 3.773589 4.848026 6 7 8 9 10 6 H 0.000000 7 C 4.554763 0.000000 8 C 5.268549 2.968356 0.000000 9 H 2.480731 5.309831 4.528901 0.000000 10 H 5.892209 4.048550 1.080704 4.702346 0.000000 11 H 5.957995 2.738111 1.080731 5.509402 1.802646 12 H 5.533693 1.079539 2.735411 5.998906 3.762539 13 C 3.385955 3.779466 2.454284 2.150104 2.715110 14 H 4.297196 4.659527 2.678890 2.510608 2.494187 15 C 2.148327 2.455402 3.770252 3.397861 4.643332 16 H 2.488222 2.663378 4.664387 4.302594 5.608599 17 O 3.797624 3.980981 3.419862 3.221721 3.793439 18 S 3.434648 3.642249 4.194595 3.841564 4.833062 19 O 3.415021 4.706856 5.577230 4.282303 6.206044 11 12 13 14 15 11 H 0.000000 12 H 2.133077 0.000000 13 C 3.464047 4.230437 0.000000 14 H 3.757443 4.945455 1.091281 0.000000 15 C 4.225148 3.461906 2.775796 3.853012 0.000000 16 H 4.952716 3.742627 3.864085 4.935598 1.091684 17 O 4.217591 4.507196 2.035668 2.399123 2.945678 18 S 4.774270 4.380385 3.011747 3.685590 2.400001 19 O 6.160187 5.562094 4.104303 4.768808 3.058608 16 17 18 19 16 H 0.000000 17 O 3.777116 0.000000 18 S 2.865914 1.450032 0.000000 19 O 3.167959 2.612562 1.424104 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 -0.546416 -0.434751 1.745469 2 6 0 1.046041 0.907425 0.394062 3 6 0 1.560961 -0.357760 -0.195939 4 6 0 -0.080942 -1.648127 1.149639 5 1 0 1.270853 3.016602 0.645267 6 1 0 -1.294674 -0.496845 2.538074 7 6 0 1.635112 2.098944 0.209104 8 6 0 2.703507 -0.441930 -0.892545 9 1 0 -0.494374 -2.595096 1.484086 10 1 0 3.069756 -1.362276 -1.324685 11 1 0 3.354077 0.400731 -1.078717 12 1 0 2.528286 2.239453 -0.380728 13 6 0 0.738960 -1.569395 0.052383 14 1 0 0.958731 -2.446978 -0.557898 15 6 0 -0.166686 0.777110 1.226590 16 1 0 -0.592559 1.704397 1.614592 17 8 0 -0.682119 -0.817225 -1.196103 18 16 0 -1.410979 0.366709 -0.784208 19 8 0 -2.763837 0.527672 -0.369553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5224940 0.9349944 0.8589962 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 346.8201966918 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) = 0.498809233477E-02 A.U. after 20 cycles NFock= 19 Conv=0.70D-08 -V/T= 1.0001 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=1.61D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=9.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.81D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.58D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.82D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.65D-07 Max=4.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.39D-08 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=2.02D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.39D-09 Max=4.07D-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 -- -1.17519 -1.10958 -1.07934 -1.01765 -0.99440 Alpha occ. eigenvalues -- -0.90362 -0.84686 -0.77286 -0.74445 -0.72016 Alpha occ. eigenvalues -- -0.63460 -0.61016 -0.60056 -0.58208 -0.54563 Alpha occ. eigenvalues -- -0.54287 -0.52867 -0.52405 -0.51332 -0.49301 Alpha occ. eigenvalues -- -0.47585 -0.45541 -0.44225 -0.43632 -0.42845 Alpha occ. eigenvalues -- -0.40424 -0.37876 -0.34833 -0.31700 Alpha virt. eigenvalues -- -0.03215 -0.01426 0.01563 0.02690 0.04577 Alpha virt. eigenvalues -- 0.08293 0.10094 0.13397 0.13540 0.14938 Alpha virt. eigenvalues -- 0.16325 0.17523 0.18807 0.19477 0.20398 Alpha virt. eigenvalues -- 0.20960 0.21145 0.21311 0.21717 0.22106 Alpha virt. eigenvalues -- 0.22237 0.22681 0.23413 0.28075 0.29050 Alpha virt. eigenvalues -- 0.29553 0.30180 0.33261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.026111 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.911616 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.990900 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.316077 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839510 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852423 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.394291 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.335287 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.831951 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841497 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840884 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838226 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.934054 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852746 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.310436 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.831622 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.615492 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.820667 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.616212 Mulliken charges: 1 1 C -0.026111 2 C 0.088384 3 C 0.009100 4 C -0.316077 5 H 0.160490 6 H 0.147577 7 C -0.394291 8 C -0.335287 9 H 0.168049 10 H 0.158503 11 H 0.159116 12 H 0.161774 13 C 0.065946 14 H 0.147254 15 C -0.310436 16 H 0.168378 17 O -0.615492 18 S 1.179333 19 O -0.616212 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.121467 2 C 0.088384 3 C 0.009100 4 C -0.148027 7 C -0.072028 8 C -0.017668 13 C 0.213201 15 C -0.142058 17 O -0.615492 18 S 1.179333 19 O -0.616212 APT charges: 1 1 C -0.026111 2 C 0.088384 3 C 0.009100 4 C -0.316077 5 H 0.160490 6 H 0.147577 7 C -0.394291 8 C -0.335287 9 H 0.168049 10 H 0.158503 11 H 0.159116 12 H 0.161774 13 C 0.065946 14 H 0.147254 15 C -0.310436 16 H 0.168378 17 O -0.615492 18 S 1.179333 19 O -0.616212 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121467 2 C 0.088384 3 C 0.009100 4 C -0.148027 7 C -0.072028 8 C -0.017668 13 C 0.213201 15 C -0.142058 17 O -0.615492 18 S 1.179333 19 O -0.616212 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1478 Y= 0.4507 Z= 0.0855 Tot= 2.1962 N-N= 3.468201966918D+02 E-N=-6.218824100016D+02 KE=-3.449663421140D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.043 -12.824 96.911 -28.464 3.850 63.011 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 -0.000002616 0.000046031 0.000009732 2 6 0.000008027 -0.000006918 0.000004025 3 6 -0.000000847 0.000004499 -0.000005093 4 6 0.000000425 -0.000021755 0.000005208 5 1 0.000000025 -0.000001847 -0.000005293 6 1 0.000006147 -0.000002981 -0.000005185 7 6 -0.000002514 -0.000000581 0.000013048 8 6 -0.000000232 0.000001426 0.000004335 9 1 -0.000003188 0.000003382 0.000002558 10 1 0.000001129 0.000000041 0.000000072 11 1 -0.000000561 -0.000000724 -0.000001836 12 1 -0.000000339 0.000001287 -0.000004635 13 6 0.006619292 -0.003502925 0.005785472 14 1 0.000002190 0.000001504 0.000007629 15 6 0.002316108 0.000755870 0.003770987 16 1 0.000003598 -0.000011167 0.000000286 17 8 -0.006616885 0.003494674 -0.005810069 18 16 -0.002312012 -0.000755142 -0.003776641 19 8 -0.000017748 -0.000004674 0.000005400 ------------------------------------------------------------------- Cartesian Forces: Max 0.006619292 RMS 0.001963029 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013132349 RMS 0.002295865 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 --- -0.01955 0.00184 0.00706 0.01054 0.01165 Eigenvalues --- 0.01704 0.01823 0.01937 0.01984 0.02084 Eigenvalues --- 0.02345 0.02852 0.03847 0.04398 0.04475 Eigenvalues --- 0.04583 0.06744 0.07850 0.08528 0.08563 Eigenvalues --- 0.08689 0.10183 0.10509 0.10691 0.10804 Eigenvalues --- 0.10963 0.13797 0.13925 0.14873 0.15533 Eigenvalues --- 0.17903 0.18939 0.25999 0.26323 0.26851 Eigenvalues --- 0.26931 0.27260 0.27933 0.27945 0.28090 Eigenvalues --- 0.31063 0.36999 0.37836 0.39114 0.45908 Eigenvalues --- 0.49652 0.57284 0.60520 0.72624 0.75569 Eigenvalues --- 0.77076 Eigenvectors required to have negative eigenvalues: R16 D5 D17 D31 D25 1 0.76557 0.21969 -0.21599 -0.20437 0.19207 D19 D7 D34 D28 R18 1 -0.17972 0.17923 -0.16233 0.15736 -0.13042 RFO step: Lambda0=4.969413642D-03 Lambda=-1.36532533D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.993 Iteration 1 RMS(Cart)= 0.05951214 RMS(Int)= 0.00763135 Iteration 2 RMS(Cart)= 0.01158461 RMS(Int)= 0.00092287 Iteration 3 RMS(Cart)= 0.00001350 RMS(Int)= 0.00092284 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70169 0.00073 0.00000 -0.03823 -0.03816 2.66353 R2 2.06315 -0.00001 0.00000 0.00077 0.00077 2.06393 R3 2.59247 0.00006 0.00000 0.03278 0.03298 2.62544 R4 2.81178 0.00069 0.00000 0.00018 0.00011 2.81189 R5 2.53599 0.00000 0.00000 -0.00152 -0.00152 2.53447 R6 2.79065 0.00025 0.00000 0.00198 0.00218 2.79284 R7 2.53375 0.00000 0.00000 -0.00235 -0.00235 2.53140 R8 2.80636 0.00049 0.00000 0.00985 0.00958 2.81594 R9 2.05236 0.00000 0.00000 -0.00169 -0.00169 2.05067 R10 2.59272 0.00065 0.00000 0.03539 0.03526 2.62798 R11 2.03970 0.00000 0.00000 -0.00027 -0.00027 2.03943 R12 2.04003 0.00000 0.00000 -0.00064 -0.00064 2.03939 R13 2.04223 0.00000 0.00000 0.00021 0.00021 2.04244 R14 2.04229 0.00000 0.00000 0.00100 0.00100 2.04329 R15 2.06222 -0.00001 0.00000 0.00003 0.00003 2.06225 R16 3.84685 0.01313 0.00000 -0.26781 -0.26781 3.57905 R17 2.06298 -0.00001 0.00000 -0.00036 -0.00036 2.06262 R18 2.74016 -0.00052 0.00000 0.04445 0.04445 2.78461 R19 2.69117 0.00002 0.00000 0.01195 0.01195 2.70311 A1 2.06852 -0.00014 0.00000 0.01588 0.01674 2.08526 A2 2.09667 0.00029 0.00000 -0.00678 -0.00879 2.08788 A3 2.11126 -0.00005 0.00000 -0.01147 -0.01056 2.10070 A4 2.15125 -0.00014 0.00000 0.00218 0.00308 2.15433 A5 2.01828 0.00028 0.00000 -0.01059 -0.01242 2.00586 A6 2.11358 -0.00015 0.00000 0.00848 0.00939 2.12297 A7 2.15830 -0.00046 0.00000 0.00850 0.00961 2.16791 A8 2.02182 0.00081 0.00000 -0.01143 -0.01366 2.00816 A9 2.10287 -0.00037 0.00000 0.00298 0.00410 2.10697 A10 2.08029 -0.00015 0.00000 0.01986 0.02091 2.10120 A11 2.07050 0.00093 0.00000 -0.01293 -0.01527 2.05523 A12 2.12210 -0.00061 0.00000 -0.00970 -0.00864 2.11346 A13 2.15439 0.00000 0.00000 -0.00058 -0.00058 2.15381 A14 2.15801 0.00000 0.00000 0.00051 0.00051 2.15852 A15 1.97072 0.00000 0.00000 0.00007 0.00007 1.97078 A16 2.15316 0.00000 0.00000 0.00185 0.00185 2.15500 A17 2.15737 0.00000 0.00000 -0.00213 -0.00213 2.15525 A18 1.97265 0.00000 0.00000 0.00027 0.00027 1.97293 A19 2.10752 -0.00162 0.00000 -0.02815 -0.03228 2.07524 A20 2.03883 0.00061 0.00000 0.01002 0.00920 2.04803 A21 1.55318 0.00277 0.00000 0.04457 0.04564 1.59882 A22 2.11934 0.00070 0.00000 -0.00162 -0.00243 2.11690 A23 1.66546 0.00304 0.00000 0.05668 0.05764 1.72309 A24 1.66568 -0.00439 0.00000 -0.00389 -0.00431 1.66137 A25 2.11588 -0.00056 0.00000 -0.02102 -0.02500 2.09088 A26 2.10357 0.00036 0.00000 -0.01040 -0.01200 2.09157 A27 2.03283 0.00031 0.00000 0.00148 -0.00052 2.03232 A28 2.06959 0.01220 0.00000 0.02781 0.02781 2.09740 A29 2.28167 -0.00002 0.00000 -0.04359 -0.04359 2.23808 D1 0.02059 -0.00086 0.00000 -0.00456 -0.00463 0.01596 D2 3.01097 0.00030 0.00000 -0.02562 -0.02596 2.98501 D3 -2.99777 -0.00179 0.00000 0.01783 0.01803 -2.97973 D4 -0.00739 -0.00062 0.00000 -0.00322 -0.00330 -0.01068 D5 -0.37671 0.00091 0.00000 -0.12840 -0.12796 -0.50467 D6 3.03871 0.00040 0.00000 0.00132 0.00077 3.03947 D7 2.89119 -0.00003 0.00000 -0.10740 -0.10705 2.78413 D8 0.02342 -0.00054 0.00000 0.02231 0.02168 0.04509 D9 0.07802 0.00090 0.00000 0.01131 0.01120 0.08922 D10 -3.08462 0.00004 0.00000 0.01472 0.01436 -3.07026 D11 -3.05106 0.00170 0.00000 0.00522 0.00532 -3.04574 D12 0.06948 0.00084 0.00000 0.00863 0.00848 0.07796 D13 -3.12842 0.00042 0.00000 0.00054 0.00063 -3.12779 D14 0.00001 0.00042 0.00000 -0.00029 -0.00020 -0.00019 D15 0.00001 -0.00042 0.00000 0.00683 0.00674 0.00674 D16 3.12844 -0.00041 0.00000 0.00599 0.00591 3.13434 D17 0.32835 -0.00100 0.00000 0.11913 0.11847 0.44682 D18 -3.07649 -0.00050 0.00000 -0.00719 -0.00758 -3.08407 D19 -2.80103 -0.00022 0.00000 0.11322 0.11275 -2.68828 D20 0.07731 0.00028 0.00000 -0.01309 -0.01330 0.06402 D21 -3.13421 -0.00044 0.00000 0.00146 0.00133 -3.13289 D22 0.00952 -0.00044 0.00000 0.00385 0.00372 0.01324 D23 0.02936 0.00044 0.00000 -0.00194 -0.00181 0.02756 D24 -3.11008 0.00044 0.00000 0.00045 0.00059 -3.10950 D25 -0.44535 -0.00020 0.00000 -0.13475 -0.13391 -0.57926 D26 2.89335 0.00142 0.00000 -0.02484 -0.02442 2.86893 D27 1.22513 0.00492 0.00000 -0.04336 -0.04362 1.18151 D28 2.67591 -0.00103 0.00000 -0.13138 -0.13079 2.54512 D29 -0.26857 0.00059 0.00000 -0.02147 -0.02130 -0.28987 D30 -1.93680 0.00409 0.00000 -0.03998 -0.04049 -1.97729 D31 0.42388 0.00012 0.00000 0.13507 0.13417 0.55804 D32 -2.92400 -0.00161 0.00000 0.02117 0.02134 -2.90266 D33 -1.18282 -0.00475 0.00000 0.05229 0.05269 -1.13013 D34 -2.87271 0.00135 0.00000 0.11615 0.11534 -2.75737 D35 0.06260 -0.00037 0.00000 0.00224 0.00252 0.06511 D36 1.80377 -0.00352 0.00000 0.03337 0.03387 1.83764 D37 -1.18302 0.00035 0.00000 -0.02967 -0.02990 -1.21292 D38 0.92532 -0.00090 0.00000 -0.05146 -0.05137 0.87395 D39 3.06085 -0.00041 0.00000 -0.04398 -0.04383 3.01703 D40 -1.89854 0.00000 0.00000 0.06332 0.06332 -1.83522 Item Value Threshold Converged? Maximum Force 0.013132 0.000450 NO RMS Force 0.002296 0.000300 NO Maximum Displacement 0.207042 0.001800 NO RMS Displacement 0.062222 0.001200 NO Predicted change in Energy= 2.275975D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.152796 -1.311717 -0.015487 2 6 0 -0.582332 0.039910 -1.380016 3 6 0 -0.068154 -1.227806 -1.965359 4 6 0 -1.696709 -2.509960 -0.601004 5 1 0 -0.335896 2.140695 -1.091577 6 1 0 -2.864148 -1.354731 0.812155 7 6 0 0.030842 1.223671 -1.526642 8 6 0 1.100387 -1.339972 -2.610609 9 1 0 -2.059454 -3.468310 -0.243832 10 1 0 1.458817 -2.265671 -3.038124 11 1 0 1.784276 -0.514837 -2.754038 12 1 0 0.947488 1.358259 -2.080102 13 6 0 -0.945644 -2.415830 -1.767621 14 1 0 -0.750625 -3.291925 -2.388391 15 6 0 -1.832868 -0.094510 -0.603939 16 1 0 -2.262159 0.828546 -0.210195 17 8 0 -2.273826 -1.690968 -2.906723 18 16 0 -3.050847 -0.512985 -2.482515 19 8 0 -4.407221 -0.462928 -2.031002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480966 0.000000 3 C 2.855656 1.487988 0.000000 4 C 1.409480 2.889728 2.481445 0.000000 5 H 4.047004 2.134766 3.490270 4.870427 0.000000 6 H 1.092183 3.457936 3.943130 2.166677 4.715321 7 C 3.671520 1.341183 2.492392 4.216780 1.079217 8 C 4.161569 2.499995 1.339559 3.637462 4.060222 9 H 2.170656 3.972456 3.456701 1.085169 5.928765 10 H 4.805217 3.497330 2.135329 3.994568 5.140633 11 H 4.861606 2.792224 2.135846 4.553386 3.782956 12 H 4.582922 2.137409 2.780725 4.913515 1.799017 13 C 2.397135 2.512547 1.490130 1.390667 4.646585 14 H 3.393815 3.485149 2.214793 2.168247 5.600633 15 C 1.389324 1.477906 2.500408 2.419286 2.734019 16 H 2.151882 2.193684 3.481787 3.408531 2.491798 17 O 2.918515 2.861455 2.442472 2.513991 4.661755 18 S 2.744212 2.759486 3.110446 3.059687 4.043227 19 O 3.140888 3.912340 4.406455 3.685391 4.923114 6 7 8 9 10 6 H 0.000000 7 C 4.527593 0.000000 8 C 5.237659 2.981808 0.000000 9 H 2.495969 5.294301 4.485092 0.000000 10 H 5.860247 4.061921 1.080815 4.651090 0.000000 11 H 5.918700 2.757435 1.081260 5.458791 1.803344 12 H 5.500367 1.079200 2.754136 5.975731 3.783138 13 C 3.385534 3.775919 2.460557 2.161069 2.723629 14 H 4.296882 4.663037 2.699213 2.518586 2.521306 15 C 2.158012 2.462193 3.765884 3.400521 4.634047 16 H 2.484811 2.673389 4.665959 4.301766 5.605090 17 O 3.780422 3.963740 3.405318 3.208721 3.778912 18 S 3.405620 3.664215 4.234744 3.837774 4.870081 19 O 3.355582 4.774452 5.607039 4.211687 6.218889 11 12 13 14 15 11 H 0.000000 12 H 2.159373 0.000000 13 C 3.469763 4.233833 0.000000 14 H 3.777783 4.960125 1.091297 0.000000 15 C 4.228869 3.466984 2.744057 3.818243 0.000000 16 H 4.964822 3.752197 3.832071 4.899750 1.091493 17 O 4.227859 4.511978 1.893950 2.269774 2.836536 18 S 4.842742 4.432852 2.926393 3.608655 2.277640 19 O 6.233788 5.656151 3.983179 4.636986 2.966401 16 17 18 19 16 H 0.000000 17 O 3.690440 0.000000 18 S 2.754119 1.473553 0.000000 19 O 3.095889 2.612727 1.430426 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 -0.568189 -0.337866 1.729828 2 6 0 1.058096 0.917290 0.338796 3 6 0 1.555629 -0.386145 -0.178531 4 6 0 -0.127189 -1.570696 1.208022 5 1 0 1.345001 3.023293 0.537956 6 1 0 -1.296409 -0.328423 2.543751 7 6 0 1.699930 2.080015 0.152000 8 6 0 2.733848 -0.551982 -0.793931 9 1 0 -0.517871 -2.504062 1.600178 10 1 0 3.080134 -1.503409 -1.172131 11 1 0 3.438412 0.251214 -0.960033 12 1 0 2.629993 2.170086 -0.387948 13 6 0 0.648499 -1.545239 0.054066 14 1 0 0.836325 -2.452405 -0.522736 15 6 0 -0.210074 0.844490 1.094210 16 1 0 -0.626586 1.793246 1.437339 17 8 0 -0.640817 -0.844712 -1.143421 18 16 0 -1.399895 0.367368 -0.788428 19 8 0 -2.763431 0.466385 -0.367616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5756520 0.9440347 0.8591802 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 348.2748649932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999712 0.022097 0.005420 0.007624 Ang= 2.75 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) = 0.623681605691E-02 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 1.0002 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 -0.000714215 -0.007184740 0.000926124 2 6 0.000823042 0.000223768 -0.000035387 3 6 0.001653203 0.000509013 -0.000377635 4 6 -0.005116595 0.001930108 0.005368064 5 1 -0.000010669 0.000001347 0.000011013 6 1 0.000393709 -0.000046583 0.000239479 7 6 -0.000084260 -0.000223277 -0.000066623 8 6 -0.000157399 0.000136713 0.000164734 9 1 0.000324502 -0.000002238 0.000419588 10 1 0.000001577 0.000002776 0.000032343 11 1 -0.000039867 0.000011310 -0.000069001 12 1 -0.000024135 0.000005994 -0.000069542 13 6 -0.000089999 0.002034263 -0.006756148 14 1 0.000603713 -0.000632326 0.000103897 15 6 -0.001212373 0.004228615 -0.003909591 16 1 0.000209677 0.000306247 0.000567886 17 8 0.004847487 -0.006503187 -0.000179000 18 16 -0.000869520 0.005089335 0.003084930 19 8 -0.000537878 0.000112863 0.000544867 ------------------------------------------------------------------- Cartesian Forces: Max 0.007184740 RMS 0.002311192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007696613 RMS 0.001609222 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 --- -0.04443 0.00201 0.00746 0.01067 0.01286 Eigenvalues --- 0.01709 0.01824 0.01937 0.01986 0.02087 Eigenvalues --- 0.02347 0.02850 0.03989 0.04397 0.04474 Eigenvalues --- 0.04594 0.06758 0.07814 0.08528 0.08567 Eigenvalues --- 0.08702 0.10161 0.10480 0.10688 0.10802 Eigenvalues --- 0.10924 0.13751 0.13913 0.14871 0.15515 Eigenvalues --- 0.17896 0.18910 0.25999 0.26320 0.26851 Eigenvalues --- 0.26931 0.27256 0.27925 0.27945 0.28090 Eigenvalues --- 0.30784 0.36957 0.37788 0.39109 0.45900 Eigenvalues --- 0.49650 0.57223 0.60434 0.72598 0.75569 Eigenvalues --- 0.77073 Eigenvectors required to have negative eigenvalues: R16 D5 D17 D31 D7 1 0.76678 0.20872 -0.20060 -0.18083 0.17707 D25 R18 D19 D34 D28 1 0.17268 -0.16740 -0.16438 -0.15473 0.14252 RFO step: Lambda0=1.228499618D-03 Lambda=-6.83265770D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02397145 RMS(Int)= 0.00031486 Iteration 2 RMS(Cart)= 0.00044280 RMS(Int)= 0.00011850 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00011850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66353 -0.00327 0.00000 0.00708 0.00709 2.67062 R2 2.06393 -0.00007 0.00000 -0.00050 -0.00050 2.06343 R3 2.62544 0.00533 0.00000 -0.00460 -0.00458 2.62086 R4 2.81189 0.00025 0.00000 0.00014 0.00013 2.81202 R5 2.53447 -0.00023 0.00000 0.00047 0.00047 2.53494 R6 2.79284 0.00126 0.00000 -0.00011 -0.00010 2.79274 R7 2.53140 -0.00025 0.00000 0.00058 0.00058 2.53198 R8 2.81594 0.00099 0.00000 -0.00340 -0.00342 2.81252 R9 2.05067 0.00003 0.00000 0.00055 0.00055 2.05122 R10 2.62798 0.00573 0.00000 -0.00597 -0.00599 2.62199 R11 2.03943 0.00001 0.00000 0.00016 0.00016 2.03958 R12 2.03939 0.00002 0.00000 0.00024 0.00024 2.03963 R13 2.04244 -0.00001 0.00000 0.00002 0.00002 2.04247 R14 2.04329 -0.00001 0.00000 -0.00023 -0.00023 2.04306 R15 2.06225 0.00056 0.00000 0.00063 0.00063 2.06289 R16 3.57905 -0.00499 0.00000 0.11714 0.11714 3.69618 R17 2.06262 0.00038 0.00000 0.00038 0.00038 2.06300 R18 2.78461 0.00595 0.00000 -0.00681 -0.00681 2.77780 R19 2.70311 0.00069 0.00000 -0.00216 -0.00216 2.70095 A1 2.08526 0.00008 0.00000 -0.00350 -0.00339 2.08188 A2 2.08788 -0.00024 0.00000 0.00437 0.00405 2.09193 A3 2.10070 0.00015 0.00000 0.00096 0.00108 2.10177 A4 2.15433 -0.00034 0.00000 -0.00239 -0.00224 2.15209 A5 2.00586 0.00048 0.00000 0.00623 0.00593 2.01179 A6 2.12297 -0.00014 0.00000 -0.00384 -0.00369 2.11928 A7 2.16791 0.00022 0.00000 -0.00371 -0.00355 2.16436 A8 2.00816 -0.00072 0.00000 0.00510 0.00476 2.01292 A9 2.10697 0.00051 0.00000 -0.00143 -0.00127 2.10570 A10 2.10120 -0.00010 0.00000 -0.00527 -0.00517 2.09604 A11 2.05523 -0.00041 0.00000 0.00668 0.00629 2.06151 A12 2.11346 0.00049 0.00000 0.00167 0.00177 2.11524 A13 2.15381 -0.00001 0.00000 0.00013 0.00013 2.15394 A14 2.15852 0.00000 0.00000 -0.00003 -0.00003 2.15848 A15 1.97078 0.00001 0.00000 -0.00008 -0.00008 1.97070 A16 2.15500 -0.00001 0.00000 -0.00061 -0.00061 2.15440 A17 2.15525 0.00001 0.00000 0.00067 0.00067 2.15592 A18 1.97293 0.00000 0.00000 -0.00006 -0.00006 1.97287 A19 2.07524 0.00081 0.00000 0.01375 0.01323 2.08847 A20 2.04803 -0.00015 0.00000 -0.00270 -0.00273 2.04530 A21 1.59882 -0.00107 0.00000 -0.01130 -0.01111 1.58771 A22 2.11690 -0.00052 0.00000 -0.00105 -0.00110 2.11580 A23 1.72309 -0.00164 0.00000 -0.02675 -0.02663 1.69646 A24 1.66137 0.00227 0.00000 0.00631 0.00624 1.66761 A25 2.09088 0.00003 0.00000 0.00913 0.00868 2.09955 A26 2.09157 -0.00013 0.00000 0.00216 0.00210 2.09367 A27 2.03232 -0.00009 0.00000 0.00101 0.00094 2.03326 A28 2.09740 -0.00770 0.00000 -0.02071 -0.02071 2.07669 A29 2.23808 0.00037 0.00000 0.00915 0.00915 2.24723 D1 0.01596 0.00044 0.00000 0.00177 0.00179 0.01775 D2 2.98501 0.00039 0.00000 0.02177 0.02174 3.00675 D3 -2.97973 0.00054 0.00000 -0.01255 -0.01252 -2.99225 D4 -0.01068 0.00048 0.00000 0.00745 0.00743 -0.00325 D5 -0.50467 -0.00036 0.00000 0.04313 0.04318 -0.46149 D6 3.03947 0.00019 0.00000 0.00835 0.00834 3.04781 D7 2.78413 -0.00026 0.00000 0.02906 0.02908 2.81322 D8 0.04509 0.00029 0.00000 -0.00572 -0.00575 0.03934 D9 0.08922 -0.00036 0.00000 0.00348 0.00348 0.09270 D10 -3.07026 -0.00001 0.00000 0.00029 0.00027 -3.06999 D11 -3.04574 -0.00071 0.00000 0.00356 0.00358 -3.04216 D12 0.07796 -0.00036 0.00000 0.00038 0.00038 0.07834 D13 -3.12779 -0.00018 0.00000 -0.00038 -0.00037 -3.12816 D14 -0.00019 -0.00013 0.00000 0.00071 0.00072 0.00053 D15 0.00674 0.00019 0.00000 -0.00043 -0.00044 0.00630 D16 3.13434 0.00025 0.00000 0.00065 0.00064 3.13499 D17 0.44682 0.00045 0.00000 -0.04456 -0.04462 0.40219 D18 -3.08407 -0.00009 0.00000 -0.01075 -0.01077 -3.09484 D19 -2.68828 0.00011 0.00000 -0.04448 -0.04453 -2.73281 D20 0.06402 -0.00043 0.00000 -0.01067 -0.01067 0.05334 D21 -3.13289 0.00015 0.00000 -0.00156 -0.00157 -3.13445 D22 0.01324 0.00011 0.00000 -0.00319 -0.00320 0.01004 D23 0.02756 -0.00020 0.00000 0.00174 0.00175 0.02931 D24 -3.10950 -0.00024 0.00000 0.00010 0.00011 -3.10939 D25 -0.57926 0.00012 0.00000 0.04718 0.04730 -0.53196 D26 2.86893 -0.00027 0.00000 0.01282 0.01285 2.88178 D27 1.18151 -0.00226 0.00000 0.01185 0.01183 1.19334 D28 2.54512 0.00045 0.00000 0.04409 0.04419 2.58931 D29 -0.28987 0.00006 0.00000 0.00973 0.00973 -0.28014 D30 -1.97729 -0.00193 0.00000 0.00876 0.00871 -1.96858 D31 0.55804 -0.00010 0.00000 -0.05201 -0.05215 0.50589 D32 -2.90266 0.00039 0.00000 -0.01640 -0.01643 -2.91909 D33 -1.13013 0.00191 0.00000 -0.02653 -0.02646 -1.15659 D34 -2.75737 -0.00022 0.00000 -0.03258 -0.03268 -2.79005 D35 0.06511 0.00027 0.00000 0.00303 0.00304 0.06815 D36 1.83764 0.00179 0.00000 -0.00710 -0.00699 1.83065 D37 -1.21292 0.00053 0.00000 0.02298 0.02295 -1.18998 D38 0.87395 0.00096 0.00000 0.03162 0.03163 0.90557 D39 3.01703 0.00062 0.00000 0.02652 0.02654 3.04357 D40 -1.83522 0.00070 0.00000 -0.02263 -0.02263 -1.85785 Item Value Threshold Converged? Maximum Force 0.007697 0.000450 NO RMS Force 0.001609 0.000300 NO Maximum Displacement 0.095928 0.001800 NO RMS Displacement 0.024013 0.001200 NO Predicted change in Energy= 2.861514D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.161402 -1.318141 -0.012857 2 6 0 -0.581067 0.034391 -1.372517 3 6 0 -0.063541 -1.232193 -1.957533 4 6 0 -1.704875 -2.518501 -0.602729 5 1 0 -0.345810 2.139331 -1.102924 6 1 0 -2.880304 -1.365956 0.807621 7 6 0 0.021430 1.221652 -1.536386 8 6 0 1.099734 -1.333863 -2.614571 9 1 0 -2.080287 -3.474572 -0.251706 10 1 0 1.463848 -2.257633 -3.041485 11 1 0 1.772216 -0.501783 -2.770375 12 1 0 0.928812 1.358897 -2.104510 13 6 0 -0.921794 -2.429349 -1.744651 14 1 0 -0.713012 -3.308112 -2.357716 15 6 0 -1.819187 -0.098042 -0.576544 16 1 0 -2.241572 0.825344 -0.175618 17 8 0 -2.295907 -1.695700 -2.927554 18 16 0 -3.043107 -0.504675 -2.498720 19 8 0 -4.395047 -0.412165 -2.044245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.485050 0.000000 3 C 2.861847 1.488056 0.000000 4 C 1.413233 2.893574 2.486777 0.000000 5 H 4.054471 2.135135 3.489586 4.877771 0.000000 6 H 1.091921 3.464168 3.949445 2.167735 4.728730 7 C 3.679191 1.341434 2.491173 4.223812 1.079301 8 C 4.171830 2.497981 1.339867 3.649206 4.054350 9 H 2.171134 3.977021 3.464877 1.085460 5.937078 10 H 4.816396 3.495784 2.135274 4.007042 5.134800 11 H 4.872750 2.789163 2.136402 4.566837 3.773845 12 H 4.592490 2.137724 2.778509 4.921978 1.799142 13 C 2.402191 2.514874 1.488321 1.387498 4.649345 14 H 3.399438 3.487169 2.211651 2.165007 5.602141 15 C 1.386901 1.477854 2.505139 2.423298 2.730157 16 H 2.151150 2.194413 3.486043 3.413468 2.486036 17 O 2.942125 2.889988 2.477749 2.535968 4.673288 18 S 2.760189 2.760537 3.114479 3.072645 4.026714 19 O 3.152221 3.898342 4.409298 3.708321 4.877760 6 7 8 9 10 6 H 0.000000 7 C 4.539840 0.000000 8 C 5.249107 2.975883 0.000000 9 H 2.491678 5.303031 4.503143 0.000000 10 H 5.872168 4.056022 1.080826 4.671691 0.000000 11 H 5.932520 2.749219 1.081141 5.479320 1.803219 12 H 5.514952 1.079325 2.745967 5.987485 3.774053 13 C 3.388312 3.776619 2.458338 2.159510 2.720763 14 H 4.299823 4.661840 2.692523 2.516431 2.511925 15 C 2.156267 2.459829 3.768409 3.402153 4.638759 16 H 2.485264 2.670192 4.666368 4.303612 5.607858 17 O 3.794968 3.976977 3.429178 3.220410 3.803223 18 S 3.420556 3.646598 4.226595 3.846607 4.866220 19 O 3.367091 4.736301 5.600662 4.236702 6.223093 11 12 13 14 15 11 H 0.000000 12 H 2.148683 0.000000 13 C 3.467753 4.231436 0.000000 14 H 3.771224 4.953854 1.091633 0.000000 15 C 4.227775 3.465379 2.757677 3.834155 0.000000 16 H 4.960295 3.749218 3.846649 4.917673 1.091692 17 O 4.242613 4.517386 1.955936 2.330267 2.882191 18 S 4.822980 4.405047 2.961918 3.648080 2.314755 19 O 6.210510 5.611040 4.027688 4.694907 2.981254 16 17 18 19 16 H 0.000000 17 O 3.732529 0.000000 18 S 2.794318 1.469948 0.000000 19 O 3.108159 2.614209 1.429282 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 -0.566912 -0.387672 1.730313 2 6 0 1.048838 0.914028 0.362686 3 6 0 1.561932 -0.372081 -0.182263 4 6 0 -0.114024 -1.607077 1.177889 5 1 0 1.302264 3.022546 0.583434 6 1 0 -1.299039 -0.407504 2.540182 7 6 0 1.666444 2.090558 0.178882 8 6 0 2.734200 -0.502138 -0.817965 9 1 0 -0.505053 -2.550136 1.546616 10 1 0 3.095088 -1.440017 -1.215869 11 1 0 3.417868 0.318826 -0.983739 12 1 0 2.584019 2.204186 -0.377973 13 6 0 0.687742 -1.554648 0.046707 14 1 0 0.896719 -2.450614 -0.540860 15 6 0 -0.202932 0.814323 1.141906 16 1 0 -0.621678 1.751764 1.512915 17 8 0 -0.659788 -0.836850 -1.175838 18 16 0 -1.400875 0.372166 -0.788773 19 8 0 -2.758702 0.489918 -0.358321 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5552509 0.9412966 0.8582256 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 347.6137391577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.010440 -0.000909 -0.003773 Ang= -1.28 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) = 0.642628216400E-02 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 1.0002 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 0.000006972 0.001143128 -0.000060523 2 6 -0.000138700 -0.000065755 0.000010982 3 6 -0.000582214 -0.000038112 -0.000008908 4 6 0.000797439 -0.000353124 -0.000988295 5 1 0.000002279 -0.000001098 -0.000004411 6 1 -0.000117395 -0.000016722 -0.000065569 7 6 0.000002778 0.000049880 -0.000033854 8 6 -0.000000318 -0.000033004 -0.000099382 9 1 -0.000130233 -0.000003387 -0.000124477 10 1 0.000001695 -0.000003768 -0.000013542 11 1 0.000011439 0.000003414 0.000015656 12 1 -0.000001978 0.000003590 0.000009041 13 6 0.000639414 -0.000606773 0.001569594 14 1 -0.000182224 0.000181833 -0.000062248 15 6 0.000593339 -0.000548573 0.000694146 16 1 -0.000077429 -0.000049633 -0.000129065 17 8 -0.000768407 0.001161515 -0.000165139 18 16 -0.000012699 -0.000834347 -0.000336310 19 8 -0.000043757 0.000010937 -0.000207696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569594 RMS 0.000434686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001772028 RMS 0.000318632 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 --- -0.05767 0.00195 0.00789 0.01068 0.01344 Eigenvalues --- 0.01708 0.01825 0.01937 0.01990 0.02114 Eigenvalues --- 0.02424 0.02854 0.04010 0.04404 0.04494 Eigenvalues --- 0.04600 0.06764 0.07868 0.08528 0.08572 Eigenvalues --- 0.08717 0.10182 0.10496 0.10691 0.10805 Eigenvalues --- 0.10941 0.13778 0.13922 0.14872 0.15530 Eigenvalues --- 0.17901 0.18927 0.25999 0.26329 0.26851 Eigenvalues --- 0.26931 0.27259 0.27932 0.27945 0.28091 Eigenvalues --- 0.31252 0.36984 0.37815 0.39114 0.45904 Eigenvalues --- 0.49651 0.57260 0.60472 0.72594 0.75569 Eigenvalues --- 0.77073 Eigenvectors required to have negative eigenvalues: R16 D5 D17 D31 R18 1 0.76241 0.20643 -0.20028 -0.18474 -0.17458 D25 D7 D19 D34 D28 1 0.17429 0.17388 -0.16875 -0.15458 0.14538 RFO step: Lambda0=5.130311796D-05 Lambda=-2.37034194D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00554303 RMS(Int)= 0.00001895 Iteration 2 RMS(Cart)= 0.00002879 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67062 0.00065 0.00000 -0.00209 -0.00209 2.66853 R2 2.06343 0.00003 0.00000 0.00008 0.00008 2.06351 R3 2.62086 -0.00067 0.00000 0.00196 0.00196 2.62283 R4 2.81202 -0.00014 0.00000 -0.00011 -0.00011 2.81191 R5 2.53494 0.00005 0.00000 -0.00008 -0.00008 2.53486 R6 2.79274 -0.00033 0.00000 -0.00004 -0.00004 2.79270 R7 2.53198 0.00006 0.00000 -0.00003 -0.00003 2.53195 R8 2.81252 -0.00025 0.00000 0.00047 0.00047 2.81298 R9 2.05122 0.00001 0.00000 -0.00007 -0.00007 2.05115 R10 2.62199 -0.00098 0.00000 0.00187 0.00188 2.62387 R11 2.03958 0.00000 0.00000 -0.00003 -0.00003 2.03955 R12 2.03963 -0.00001 0.00000 -0.00004 -0.00004 2.03959 R13 2.04247 0.00001 0.00000 0.00001 0.00001 2.04247 R14 2.04306 0.00001 0.00000 0.00006 0.00006 2.04312 R15 2.06289 -0.00015 0.00000 -0.00014 -0.00014 2.06275 R16 3.69618 0.00114 0.00000 -0.02312 -0.02312 3.67307 R17 2.06300 -0.00006 0.00000 0.00002 0.00002 2.06302 R18 2.77780 -0.00080 0.00000 0.00268 0.00268 2.78048 R19 2.70095 -0.00002 0.00000 0.00071 0.00071 2.70166 A1 2.08188 -0.00001 0.00000 0.00091 0.00091 2.08279 A2 2.09193 0.00000 0.00000 -0.00089 -0.00090 2.09103 A3 2.10177 0.00002 0.00000 -0.00034 -0.00034 2.10144 A4 2.15209 0.00009 0.00000 0.00039 0.00040 2.15249 A5 2.01179 -0.00016 0.00000 -0.00100 -0.00101 2.01079 A6 2.11928 0.00007 0.00000 0.00061 0.00062 2.11990 A7 2.16436 -0.00008 0.00000 0.00061 0.00061 2.16498 A8 2.01292 0.00024 0.00000 -0.00068 -0.00069 2.01223 A9 2.10570 -0.00017 0.00000 0.00012 0.00012 2.10583 A10 2.09604 0.00006 0.00000 0.00122 0.00122 2.09726 A11 2.06151 -0.00001 0.00000 -0.00101 -0.00102 2.06049 A12 2.11524 -0.00005 0.00000 -0.00067 -0.00067 2.11457 A13 2.15394 0.00000 0.00000 0.00000 0.00000 2.15393 A14 2.15848 0.00001 0.00000 0.00002 0.00002 2.15851 A15 1.97070 -0.00001 0.00000 -0.00002 -0.00002 1.97068 A16 2.15440 0.00001 0.00000 0.00014 0.00014 2.15453 A17 2.15592 -0.00001 0.00000 -0.00015 -0.00015 2.15577 A18 1.97287 0.00000 0.00000 0.00001 0.00001 1.97288 A19 2.08847 -0.00004 0.00000 -0.00092 -0.00093 2.08754 A20 2.04530 -0.00007 0.00000 0.00043 0.00043 2.04573 A21 1.58771 0.00014 0.00000 -0.00111 -0.00110 1.58660 A22 2.11580 0.00013 0.00000 -0.00026 -0.00026 2.11555 A23 1.69646 0.00023 0.00000 0.00410 0.00410 1.70056 A24 1.66761 -0.00046 0.00000 -0.00041 -0.00041 1.66720 A25 2.09955 0.00009 0.00000 -0.00119 -0.00121 2.09835 A26 2.09367 -0.00001 0.00000 -0.00091 -0.00092 2.09275 A27 2.03326 0.00000 0.00000 -0.00017 -0.00018 2.03308 A28 2.07669 0.00177 0.00000 0.00426 0.00426 2.08096 A29 2.24723 -0.00005 0.00000 -0.00225 -0.00225 2.24498 D1 0.01775 -0.00009 0.00000 -0.00007 -0.00007 0.01768 D2 3.00675 -0.00006 0.00000 -0.00351 -0.00351 3.00324 D3 -2.99225 -0.00012 0.00000 0.00268 0.00269 -2.98956 D4 -0.00325 -0.00009 0.00000 -0.00075 -0.00075 -0.00400 D5 -0.46149 0.00019 0.00000 -0.00779 -0.00779 -0.46928 D6 3.04781 -0.00005 0.00000 -0.00065 -0.00065 3.04716 D7 2.81322 0.00016 0.00000 -0.00510 -0.00510 2.80812 D8 0.03934 -0.00008 0.00000 0.00204 0.00204 0.04138 D9 0.09270 0.00005 0.00000 -0.00536 -0.00536 0.08734 D10 -3.06999 -0.00001 0.00000 -0.00289 -0.00290 -3.07288 D11 -3.04216 0.00008 0.00000 -0.00680 -0.00680 -3.04896 D12 0.07834 0.00002 0.00000 -0.00433 -0.00433 0.07401 D13 -3.12816 0.00001 0.00000 -0.00055 -0.00055 -3.12871 D14 0.00053 0.00001 0.00000 -0.00087 -0.00087 -0.00035 D15 0.00630 -0.00002 0.00000 0.00097 0.00097 0.00727 D16 3.13499 -0.00002 0.00000 0.00064 0.00064 3.13563 D17 0.40219 -0.00017 0.00000 0.01008 0.01008 0.41227 D18 -3.09484 0.00006 0.00000 0.00303 0.00303 -3.09181 D19 -2.73281 -0.00014 0.00000 0.00867 0.00867 -2.72413 D20 0.05334 0.00009 0.00000 0.00163 0.00163 0.05497 D21 -3.13445 -0.00002 0.00000 0.00090 0.00090 -3.13355 D22 0.01004 -0.00002 0.00000 0.00105 0.00105 0.01109 D23 0.02931 0.00004 0.00000 -0.00168 -0.00168 0.02763 D24 -3.10939 0.00005 0.00000 -0.00153 -0.00153 -3.11092 D25 -0.53196 0.00010 0.00000 -0.00368 -0.00368 -0.53563 D26 2.88178 0.00000 0.00000 -0.00068 -0.00068 2.88111 D27 1.19334 0.00044 0.00000 0.00032 0.00032 1.19366 D28 2.58931 0.00004 0.00000 -0.00130 -0.00130 2.58801 D29 -0.28014 -0.00006 0.00000 0.00170 0.00170 -0.27843 D30 -1.96858 0.00038 0.00000 0.00270 0.00270 -1.96588 D31 0.50589 -0.00013 0.00000 0.00645 0.00645 0.51235 D32 -2.91909 -0.00006 0.00000 0.00343 0.00343 -2.91565 D33 -1.15659 -0.00043 0.00000 0.00552 0.00552 -1.15107 D34 -2.79005 -0.00010 0.00000 0.00315 0.00315 -2.78690 D35 0.06815 -0.00003 0.00000 0.00013 0.00013 0.06829 D36 1.83065 -0.00039 0.00000 0.00221 0.00222 1.83287 D37 -1.18998 -0.00032 0.00000 -0.00889 -0.00889 -1.19886 D38 0.90557 -0.00032 0.00000 -0.00962 -0.00962 0.89595 D39 3.04357 -0.00023 0.00000 -0.00917 -0.00916 3.03440 D40 -1.85785 -0.00044 0.00000 0.00254 0.00254 -1.85531 Item Value Threshold Converged? Maximum Force 0.001772 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.026545 0.001800 NO RMS Displacement 0.005544 0.001200 NO Predicted change in Energy= 1.381668D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.161689 -1.316526 -0.013541 2 6 0 -0.580173 0.035306 -1.372542 3 6 0 -0.063906 -1.231369 -1.958322 4 6 0 -1.704669 -2.516555 -0.601046 5 1 0 -0.341885 2.139273 -1.098502 6 1 0 -2.880807 -1.362544 0.806906 7 6 0 0.025083 1.221673 -1.532316 8 6 0 1.098049 -1.334092 -2.617497 9 1 0 -2.078797 -3.472914 -0.249553 10 1 0 1.460461 -2.258034 -3.045490 11 1 0 1.771174 -0.502622 -2.773995 12 1 0 0.934764 1.358164 -2.096892 13 6 0 -0.924412 -2.427329 -1.746098 14 1 0 -0.717806 -3.306142 -2.359701 15 6 0 -1.821866 -0.096863 -0.582152 16 1 0 -2.245543 0.826689 -0.182941 17 8 0 -2.286939 -1.693953 -2.922392 18 16 0 -3.043332 -0.507019 -2.493472 19 8 0 -4.398577 -0.426212 -2.045476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.485061 0.000000 3 C 2.861838 1.487997 0.000000 4 C 1.412125 2.893387 2.487168 0.000000 5 H 4.053563 2.135078 3.489669 4.876615 0.000000 6 H 1.091963 3.463654 3.949510 2.167342 4.726461 7 C 3.678464 1.341391 2.491347 4.222990 1.079283 8 C 4.172144 2.498317 1.339851 3.649591 4.055246 9 H 2.170848 3.976756 3.464708 1.085423 5.935842 10 H 4.816547 3.496048 2.135339 4.007517 5.135711 11 H 4.873392 2.789671 2.136331 4.567178 3.775169 12 H 4.591550 2.137678 2.778889 4.921138 1.799095 13 C 2.401352 2.514481 1.488567 1.388490 4.648933 14 H 3.398211 3.486932 2.212097 2.165690 5.602185 15 C 1.387939 1.477832 2.504270 2.422602 2.730800 16 H 2.151534 2.194287 3.485272 3.412424 2.486975 17 O 2.935908 2.881913 2.466838 2.530683 4.669415 18 S 2.753662 2.760028 3.112563 3.067822 4.030710 19 O 3.150411 3.904619 4.409677 3.703114 4.892364 6 7 8 9 10 6 H 0.000000 7 C 4.538098 0.000000 8 C 5.249632 2.976710 0.000000 9 H 2.492586 5.301975 4.502673 0.000000 10 H 5.872774 4.056891 1.080829 4.671140 0.000000 11 H 5.933232 2.750235 1.081171 5.478843 1.803254 12 H 5.512973 1.079303 2.746986 5.986111 3.775326 13 C 3.388079 3.776567 2.458628 2.159976 2.721159 14 H 4.299249 4.662355 2.693096 2.516512 2.512705 15 C 2.157032 2.460197 3.768191 3.402111 4.638143 16 H 2.485176 2.670687 4.666438 4.303351 5.607511 17 O 3.790801 3.972232 3.417689 3.217467 3.791615 18 S 3.413332 3.650666 4.224981 3.842140 4.863633 19 O 3.363989 4.748434 5.600389 4.229553 6.219641 11 12 13 14 15 11 H 0.000000 12 H 2.149552 0.000000 13 C 3.468033 4.231968 0.000000 14 H 3.771788 4.955381 1.091561 0.000000 15 C 4.228327 3.465623 2.755225 3.831200 0.000000 16 H 4.961315 3.749670 3.844149 4.914525 1.091705 17 O 4.231970 4.514004 1.943704 2.319041 2.871186 18 S 4.822673 4.411511 2.955669 3.641573 2.305071 19 O 6.213084 5.624159 4.020438 4.684102 2.981481 16 17 18 19 16 H 0.000000 17 O 3.722894 0.000000 18 S 2.784564 1.471365 0.000000 19 O 3.110362 2.614415 1.429658 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 -0.571229 -0.375346 1.729574 2 6 0 1.052175 0.913821 0.359122 3 6 0 1.560354 -0.376619 -0.180000 4 6 0 -0.121309 -1.598418 1.185731 5 1 0 1.315526 3.021550 0.575179 6 1 0 -1.304791 -0.387160 2.538356 7 6 0 1.676798 2.086548 0.175048 8 6 0 2.731792 -0.514721 -0.815503 9 1 0 -0.514869 -2.538722 1.558667 10 1 0 3.088321 -1.455826 -1.209709 11 1 0 3.419188 0.302470 -0.984666 12 1 0 2.597800 2.193785 -0.377357 13 6 0 0.679514 -1.553894 0.052326 14 1 0 0.884074 -2.453279 -0.531427 15 6 0 -0.204541 0.822141 1.131292 16 1 0 -0.621836 1.762838 1.495677 17 8 0 -0.652270 -0.837247 -1.168638 18 16 0 -1.398975 0.372114 -0.788123 19 8 0 -2.760372 0.484679 -0.366399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5595781 0.9418819 0.8586813 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 347.7568546174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002427 0.000622 0.001228 Ang= 0.32 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) = 0.644086926536E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0002 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 -0.000003383 -0.000092147 0.000045422 2 6 0.000015910 -0.000005739 -0.000023230 3 6 -0.000036225 -0.000002668 0.000045978 4 6 -0.000013883 0.000025581 0.000030213 5 1 -0.000000084 0.000000703 -0.000000133 6 1 -0.000008121 -0.000005645 -0.000002701 7 6 -0.000004042 0.000002772 -0.000005544 8 6 -0.000004746 0.000003811 -0.000018741 9 1 -0.000016368 -0.000002462 -0.000009905 10 1 0.000000763 -0.000000112 0.000000004 11 1 0.000000324 0.000000226 -0.000001859 12 1 0.000000449 0.000000947 -0.000000619 13 6 0.000068140 -0.000002320 -0.000020526 14 1 -0.000008732 0.000020028 -0.000004537 15 6 -0.000017918 0.000053363 -0.000013840 16 1 0.000002324 0.000006773 0.000004674 17 8 0.000008616 -0.000089688 -0.000001240 18 16 -0.000004351 0.000083243 -0.000062142 19 8 0.000021327 0.000003335 0.000038728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092147 RMS 0.000028839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089547 RMS 0.000024607 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 --- -0.05742 0.00162 0.00836 0.01069 0.01369 Eigenvalues --- 0.01703 0.01821 0.01935 0.01988 0.02121 Eigenvalues --- 0.02449 0.02854 0.04003 0.04412 0.04523 Eigenvalues --- 0.04708 0.06779 0.07902 0.08528 0.08575 Eigenvalues --- 0.08727 0.10190 0.10494 0.10691 0.10805 Eigenvalues --- 0.10938 0.13780 0.13939 0.14872 0.15532 Eigenvalues --- 0.17903 0.18963 0.25999 0.26337 0.26851 Eigenvalues --- 0.26932 0.27261 0.27933 0.27946 0.28091 Eigenvalues --- 0.31851 0.36988 0.37817 0.39114 0.45905 Eigenvalues --- 0.49647 0.57255 0.60532 0.72574 0.75569 Eigenvalues --- 0.77073 Eigenvectors required to have negative eigenvalues: R16 D5 D17 D31 D25 1 0.76724 0.20522 -0.20163 -0.18660 0.17375 R18 D19 D7 D34 D28 1 -0.17366 -0.17086 0.16735 -0.14800 0.14234 RFO step: Lambda0=4.982581722D-09 Lambda=-6.44635139D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168125 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66853 -0.00003 0.00000 -0.00002 -0.00002 2.66851 R2 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 R3 2.62283 0.00006 0.00000 0.00007 0.00007 2.62290 R4 2.81191 0.00001 0.00000 -0.00004 -0.00004 2.81187 R5 2.53486 0.00000 0.00000 0.00001 0.00001 2.53487 R6 2.79270 0.00003 0.00000 -0.00001 -0.00001 2.79269 R7 2.53195 0.00001 0.00000 0.00004 0.00004 2.53199 R8 2.81298 -0.00003 0.00000 -0.00007 -0.00007 2.81292 R9 2.05115 0.00000 0.00000 0.00004 0.00004 2.05119 R10 2.62387 0.00004 0.00000 0.00001 0.00001 2.62388 R11 2.03955 0.00000 0.00000 0.00001 0.00001 2.03956 R12 2.03959 0.00000 0.00000 -0.00001 -0.00001 2.03958 R13 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.06275 -0.00002 0.00000 -0.00005 -0.00005 2.06270 R16 3.67307 0.00000 0.00000 -0.00004 -0.00004 3.67303 R17 2.06302 0.00001 0.00000 0.00000 0.00000 2.06303 R18 2.78048 0.00005 0.00000 0.00010 0.00010 2.78058 R19 2.70166 -0.00001 0.00000 0.00002 0.00002 2.70168 A1 2.08279 0.00001 0.00000 0.00000 0.00000 2.08279 A2 2.09103 -0.00002 0.00000 -0.00007 -0.00007 2.09097 A3 2.10144 0.00002 0.00000 0.00003 0.00003 2.10146 A4 2.15249 0.00000 0.00000 0.00005 0.00005 2.15254 A5 2.01079 0.00001 0.00000 -0.00004 -0.00004 2.01075 A6 2.11990 -0.00001 0.00000 -0.00001 -0.00001 2.11988 A7 2.16498 0.00000 0.00000 -0.00005 -0.00005 2.16492 A8 2.01223 0.00000 0.00000 0.00012 0.00012 2.01235 A9 2.10583 0.00000 0.00000 -0.00006 -0.00006 2.10577 A10 2.09726 -0.00002 0.00000 -0.00004 -0.00004 2.09722 A11 2.06049 0.00003 0.00000 0.00004 0.00004 2.06054 A12 2.11457 -0.00001 0.00000 -0.00010 -0.00010 2.11447 A13 2.15393 0.00000 0.00000 -0.00003 -0.00003 2.15390 A14 2.15851 0.00000 0.00000 0.00003 0.00003 2.15854 A15 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A16 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A17 2.15577 0.00000 0.00000 0.00001 0.00001 2.15578 A18 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 A19 2.08754 0.00000 0.00000 0.00013 0.00013 2.08767 A20 2.04573 0.00003 0.00000 0.00003 0.00003 2.04576 A21 1.58660 -0.00005 0.00000 0.00007 0.00007 1.58667 A22 2.11555 -0.00002 0.00000 0.00002 0.00002 2.11557 A23 1.70056 0.00004 0.00000 -0.00012 -0.00012 1.70044 A24 1.66720 -0.00001 0.00000 -0.00058 -0.00058 1.66663 A25 2.09835 -0.00001 0.00000 -0.00010 -0.00010 2.09825 A26 2.09275 0.00001 0.00000 0.00003 0.00003 2.09278 A27 2.03308 0.00000 0.00000 0.00005 0.00005 2.03313 A28 2.08096 -0.00005 0.00000 -0.00007 -0.00007 2.08089 A29 2.24498 0.00003 0.00000 -0.00002 -0.00002 2.24497 D1 0.01768 0.00001 0.00000 -0.00015 -0.00015 0.01752 D2 3.00324 0.00000 0.00000 -0.00080 -0.00080 3.00244 D3 -2.98956 0.00002 0.00000 0.00023 0.00023 -2.98934 D4 -0.00400 0.00002 0.00000 -0.00042 -0.00042 -0.00442 D5 -0.46928 0.00000 0.00000 -0.00021 -0.00021 -0.46949 D6 3.04716 0.00000 0.00000 -0.00016 -0.00016 3.04700 D7 2.80812 0.00002 0.00000 0.00018 0.00018 2.80830 D8 0.04138 0.00001 0.00000 0.00023 0.00023 0.04160 D9 0.08734 0.00000 0.00000 -0.00271 -0.00271 0.08463 D10 -3.07288 0.00001 0.00000 -0.00194 -0.00194 -3.07482 D11 -3.04896 0.00000 0.00000 -0.00261 -0.00261 -3.05156 D12 0.07401 0.00001 0.00000 -0.00184 -0.00184 0.07217 D13 -3.12871 0.00000 0.00000 -0.00002 -0.00002 -3.12873 D14 -0.00035 0.00000 0.00000 -0.00008 -0.00008 -0.00042 D15 0.00727 0.00000 0.00000 -0.00013 -0.00013 0.00714 D16 3.13563 0.00000 0.00000 -0.00018 -0.00018 3.13544 D17 0.41227 -0.00001 0.00000 0.00139 0.00139 0.41366 D18 -3.09181 0.00000 0.00000 0.00134 0.00134 -3.09046 D19 -2.72413 -0.00001 0.00000 0.00149 0.00149 -2.72264 D20 0.05497 0.00000 0.00000 0.00144 0.00144 0.05642 D21 -3.13355 0.00000 0.00000 0.00021 0.00021 -3.13334 D22 0.01109 0.00000 0.00000 0.00029 0.00029 0.01138 D23 0.02763 0.00000 0.00000 -0.00060 -0.00060 0.02703 D24 -3.11092 -0.00001 0.00000 -0.00052 -0.00052 -3.11145 D25 -0.53563 0.00000 0.00000 0.00132 0.00132 -0.53431 D26 2.88111 -0.00001 0.00000 0.00062 0.00062 2.88173 D27 1.19366 0.00002 0.00000 0.00123 0.00123 1.19490 D28 2.58801 0.00001 0.00000 0.00206 0.00206 2.59008 D29 -0.27843 0.00000 0.00000 0.00136 0.00136 -0.27707 D30 -1.96588 0.00003 0.00000 0.00197 0.00197 -1.96390 D31 0.51235 -0.00001 0.00000 -0.00014 -0.00014 0.51220 D32 -2.91565 0.00001 0.00000 0.00059 0.00059 -2.91507 D33 -1.15107 0.00002 0.00000 -0.00018 -0.00018 -1.15125 D34 -2.78690 -0.00002 0.00000 -0.00079 -0.00079 -2.78768 D35 0.06829 0.00000 0.00000 -0.00006 -0.00006 0.06823 D36 1.83287 0.00002 0.00000 -0.00082 -0.00082 1.83205 D37 -1.19886 0.00008 0.00000 0.00262 0.00262 -1.19624 D38 0.89595 0.00008 0.00000 0.00275 0.00275 0.89871 D39 3.03440 0.00006 0.00000 0.00263 0.00263 3.03703 D40 -1.85531 0.00009 0.00000 -0.00028 -0.00028 -1.85559 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005538 0.001800 NO RMS Displacement 0.001682 0.001200 NO Predicted change in Energy=-3.198267D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.162064 -1.316411 -0.013349 2 6 0 -0.580248 0.035218 -1.372126 3 6 0 -0.064098 -1.231363 -1.958162 4 6 0 -1.704206 -2.516543 -0.599961 5 1 0 -0.341432 2.138954 -1.096852 6 1 0 -2.881855 -1.362298 0.806519 7 6 0 0.025540 1.221454 -1.530883 8 6 0 1.096873 -1.333547 -2.619190 9 1 0 -2.078268 -3.472869 -0.248249 10 1 0 1.459156 -2.257381 -3.047534 11 1 0 1.769281 -0.501727 -2.776926 12 1 0 0.935687 1.357932 -2.094704 13 6 0 -0.923822 -2.427669 -1.744961 14 1 0 -0.717034 -3.306660 -2.358199 15 6 0 -1.822446 -0.096916 -0.582536 16 1 0 -2.246814 0.826705 -0.184213 17 8 0 -2.286841 -1.696282 -2.921886 18 16 0 -3.041731 -0.507469 -2.495343 19 8 0 -4.396546 -0.424197 -2.046466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.485019 0.000000 3 C 2.861992 1.487978 0.000000 4 C 1.412114 2.893268 2.487238 0.000000 5 H 4.053175 2.135068 3.489672 4.876238 0.000000 6 H 1.091965 3.463659 3.949729 2.167331 4.726027 7 C 3.678217 1.341394 2.491368 4.222707 1.079286 8 C 4.172695 2.498284 1.339871 3.650043 4.055182 9 H 2.170832 3.976661 3.464828 1.085441 5.935426 10 H 4.817151 3.496022 2.135356 4.008072 5.135664 11 H 4.874069 2.789635 2.136357 4.567688 3.775044 12 H 4.591319 2.137697 2.778968 4.920858 1.799094 13 C 2.401379 2.514530 1.488532 1.388497 4.649007 14 H 3.398165 3.487004 2.212060 2.165685 5.602391 15 C 1.387977 1.477826 2.504218 2.422576 2.730758 16 H 2.151585 2.194318 3.485224 3.412414 2.487044 17 O 2.935892 2.883107 2.466880 2.530539 4.671659 18 S 2.754722 2.759533 3.111090 3.068847 4.031246 19 O 3.150003 3.902555 4.407882 3.703914 4.890344 6 7 8 9 10 6 H 0.000000 7 C 4.537859 0.000000 8 C 5.250389 2.976608 0.000000 9 H 2.492548 5.301681 4.503286 0.000000 10 H 5.873608 4.056819 1.080831 4.671914 0.000000 11 H 5.934200 2.750020 1.081174 5.479555 1.803254 12 H 5.512746 1.079299 2.746839 5.985812 3.775234 13 C 3.388061 3.776667 2.458575 2.159939 2.721081 14 H 4.299120 4.662583 2.692871 2.516440 2.512364 15 C 2.157084 2.460186 3.768242 3.402094 4.638183 16 H 2.485268 2.670757 4.666481 4.303352 5.607531 17 O 3.790329 3.974315 3.416537 3.216847 3.789870 18 S 3.414467 3.650686 4.222060 3.843343 4.860565 19 O 3.363607 4.746456 5.597552 4.231123 6.217069 11 12 13 14 15 11 H 0.000000 12 H 2.149102 0.000000 13 C 3.467998 4.232123 0.000000 14 H 3.771570 4.955737 1.091534 0.000000 15 C 4.228443 3.465622 2.755207 3.831106 0.000000 16 H 4.961443 3.749732 3.844111 4.914381 1.091707 17 O 4.230851 4.516319 1.943682 2.318482 2.871618 18 S 4.819249 4.411358 2.955635 3.641222 2.305220 19 O 6.209429 5.622368 4.020525 4.684504 2.979295 16 17 18 19 16 H 0.000000 17 O 3.723159 0.000000 18 S 2.784462 1.471419 0.000000 19 O 3.107103 2.614463 1.429668 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 -0.571748 -0.374787 1.730122 2 6 0 1.051774 0.913898 0.359435 3 6 0 1.559729 -0.376561 -0.179799 4 6 0 -0.121118 -1.598054 1.187336 5 1 0 1.315713 3.021458 0.576330 6 1 0 -1.305847 -0.386319 2.538424 7 6 0 1.676912 2.086471 0.176089 8 6 0 2.730123 -0.514306 -0.817340 9 1 0 -0.514582 -2.538244 1.560716 10 1 0 3.086447 -1.455390 -1.211791 11 1 0 3.416823 0.303161 -0.988009 12 1 0 2.598285 2.193591 -0.375711 13 6 0 0.679656 -1.554100 0.053867 14 1 0 0.884279 -2.453763 -0.529385 15 6 0 -0.205319 0.822403 1.131001 16 1 0 -0.623210 1.763225 1.494381 17 8 0 -0.652805 -0.839634 -1.167603 18 16 0 -1.397853 0.371597 -0.789591 19 8 0 -2.758733 0.486753 -0.366867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5585009 0.9422696 0.8591318 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 347.7645013847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000180 0.000051 0.000052 Ang= 0.02 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) = 0.644069319640E-02 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0002 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 -0.000012019 -0.000039572 -0.000011335 2 6 0.000018728 0.000002355 0.000000496 3 6 -0.000004505 0.000002273 -0.000000298 4 6 -0.000034369 0.000006677 0.000006138 5 1 0.000000150 -0.000000203 0.000000396 6 1 0.000003164 -0.000000427 0.000002896 7 6 -0.000003599 -0.000000278 -0.000008016 8 6 -0.000000883 0.000000548 0.000001759 9 1 -0.000001643 0.000000802 0.000001427 10 1 0.000000006 -0.000000212 -0.000000335 11 1 0.000000059 0.000000405 -0.000000294 12 1 -0.000000915 0.000000473 -0.000001204 13 6 0.000022790 -0.000000005 0.000004625 14 1 0.000012072 -0.000003616 0.000003119 15 6 0.000021701 0.000037010 -0.000016604 16 1 0.000003653 0.000001215 0.000008687 17 8 0.000010354 -0.000022898 -0.000035003 18 16 -0.000009097 0.000013835 0.000062662 19 8 -0.000025647 0.000001618 -0.000019114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062662 RMS 0.000015442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054898 RMS 0.000014326 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 --- -0.05556 -0.00015 0.00852 0.01063 0.01349 Eigenvalues --- 0.01698 0.01807 0.01931 0.01987 0.02122 Eigenvalues --- 0.02536 0.02880 0.03974 0.04416 0.04528 Eigenvalues --- 0.05062 0.06796 0.07931 0.08528 0.08583 Eigenvalues --- 0.08816 0.10197 0.10496 0.10693 0.10806 Eigenvalues --- 0.10938 0.13783 0.14077 0.14872 0.15539 Eigenvalues --- 0.17906 0.19362 0.26001 0.26343 0.26851 Eigenvalues --- 0.26932 0.27262 0.27940 0.27949 0.28092 Eigenvalues --- 0.32350 0.36993 0.37836 0.39124 0.45915 Eigenvalues --- 0.49644 0.57257 0.60568 0.72576 0.75569 Eigenvalues --- 0.77073 Eigenvectors required to have negative eigenvalues: R16 D17 D5 D31 D19 1 0.77107 -0.20497 0.20360 -0.18751 -0.17538 R18 D25 D7 D34 D28 1 -0.17128 0.16991 0.16487 -0.14478 0.13732 RFO step: Lambda0=3.410605132D-12 Lambda=-1.48279078D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14648668 RMS(Int)= 0.01150775 Iteration 2 RMS(Cart)= 0.02226281 RMS(Int)= 0.00122295 Iteration 3 RMS(Cart)= 0.00026354 RMS(Int)= 0.00121476 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00121476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66851 -0.00001 0.00000 -0.00502 -0.00375 2.66475 R2 2.06351 0.00000 0.00000 -0.00012 -0.00012 2.06339 R3 2.62290 0.00004 0.00000 0.00712 0.00783 2.63073 R4 2.81187 -0.00001 0.00000 -0.00227 -0.00352 2.80835 R5 2.53487 0.00000 0.00000 -0.00048 -0.00048 2.53438 R6 2.79269 0.00000 0.00000 0.00033 -0.00014 2.79254 R7 2.53199 0.00000 0.00000 0.00211 0.00211 2.53410 R8 2.81292 0.00001 0.00000 -0.00142 -0.00203 2.81089 R9 2.05119 0.00000 0.00000 0.00065 0.00065 2.05184 R10 2.62388 0.00001 0.00000 0.00254 0.00305 2.62693 R11 2.03956 0.00000 0.00000 0.00037 0.00037 2.03993 R12 2.03958 0.00000 0.00000 0.00024 0.00024 2.03982 R13 2.04248 0.00000 0.00000 0.00031 0.00031 2.04279 R14 2.04312 0.00000 0.00000 0.00013 0.00013 2.04325 R15 2.06270 0.00000 0.00000 0.00144 0.00144 2.06414 R16 3.67303 0.00001 0.00000 0.01594 0.01594 3.68896 R17 2.06303 0.00000 0.00000 0.00099 0.00099 2.06402 R18 2.78058 0.00004 0.00000 0.00921 0.00921 2.78979 R19 2.70168 0.00002 0.00000 0.00408 0.00408 2.70576 A1 2.08279 0.00000 0.00000 0.00353 0.00414 2.08693 A2 2.09097 0.00001 0.00000 -0.00313 -0.00422 2.08674 A3 2.10146 0.00000 0.00000 -0.00020 0.00032 2.10178 A4 2.15254 0.00000 0.00000 0.00463 0.00730 2.15985 A5 2.01075 -0.00001 0.00000 0.00006 -0.00545 2.00530 A6 2.11988 0.00001 0.00000 -0.00479 -0.00212 2.11777 A7 2.16492 -0.00001 0.00000 -0.00334 -0.00104 2.16389 A8 2.01235 0.00002 0.00000 0.00636 0.00024 2.01259 A9 2.10577 -0.00001 0.00000 -0.00210 0.00020 2.10597 A10 2.09722 0.00001 0.00000 0.00094 0.00159 2.09881 A11 2.06054 -0.00002 0.00000 0.00080 -0.00042 2.06012 A12 2.11447 0.00001 0.00000 -0.00229 -0.00168 2.11279 A13 2.15390 0.00000 0.00000 -0.00073 -0.00073 2.15317 A14 2.15854 0.00000 0.00000 0.00103 0.00103 2.15957 A15 1.97068 0.00000 0.00000 -0.00031 -0.00031 1.97037 A16 2.15453 0.00000 0.00000 -0.00043 -0.00043 2.15410 A17 2.15578 0.00000 0.00000 0.00068 0.00068 2.15646 A18 1.97287 0.00000 0.00000 -0.00025 -0.00025 1.97262 A19 2.08767 0.00001 0.00000 0.02397 0.02126 2.10893 A20 2.04576 -0.00002 0.00000 -0.01193 -0.01063 2.03512 A21 1.58667 0.00003 0.00000 -0.02724 -0.02698 1.55970 A22 2.11557 0.00001 0.00000 -0.00634 -0.00516 2.11040 A23 1.70044 -0.00004 0.00000 -0.01793 -0.01754 1.68290 A24 1.66663 0.00001 0.00000 0.02465 0.02442 1.69105 A25 2.09825 0.00000 0.00000 -0.01424 -0.01745 2.08080 A26 2.09278 0.00000 0.00000 -0.00141 -0.00042 2.09236 A27 2.03313 0.00000 0.00000 0.00079 0.00199 2.03512 A28 2.08089 -0.00001 0.00000 -0.01849 -0.01849 2.06240 A29 2.24497 -0.00001 0.00000 -0.01058 -0.01058 2.23439 D1 0.01752 0.00000 0.00000 -0.02507 -0.02497 -0.00744 D2 3.00244 0.00001 0.00000 -0.02917 -0.02869 2.97375 D3 -2.98934 -0.00001 0.00000 -0.02673 -0.02700 -3.01634 D4 -0.00442 -0.00001 0.00000 -0.03083 -0.03073 -0.03514 D5 -0.46949 0.00001 0.00000 -0.03200 -0.03108 -0.50057 D6 3.04700 0.00001 0.00000 0.01318 0.01369 3.06069 D7 2.80830 0.00000 0.00000 -0.03396 -0.03343 2.77487 D8 0.04160 0.00000 0.00000 0.01122 0.01133 0.05294 D9 0.08463 0.00000 0.00000 -0.29223 -0.29221 -0.20758 D10 -3.07482 0.00000 0.00000 -0.23327 -0.23316 2.97520 D11 -3.05156 -0.00001 0.00000 -0.27280 -0.27262 2.95900 D12 0.07217 -0.00001 0.00000 -0.21385 -0.21357 -0.14141 D13 -3.12873 0.00000 0.00000 -0.00228 -0.00217 -3.13090 D14 -0.00042 0.00000 0.00000 -0.00313 -0.00301 -0.00344 D15 0.00714 0.00000 0.00000 -0.02286 -0.02298 -0.01584 D16 3.13544 0.00000 0.00000 -0.02371 -0.02383 3.11162 D17 0.41366 -0.00001 0.00000 0.16024 0.15997 0.57364 D18 -3.09046 0.00000 0.00000 0.11623 0.11632 -2.97414 D19 -2.72264 -0.00001 0.00000 0.17923 0.17901 -2.54363 D20 0.05642 -0.00001 0.00000 0.13522 0.13536 0.19178 D21 -3.13334 0.00000 0.00000 0.01518 0.01519 -3.11815 D22 0.01138 0.00000 0.00000 0.01533 0.01533 0.02671 D23 0.02703 0.00000 0.00000 -0.04686 -0.04687 -0.01984 D24 -3.11145 0.00000 0.00000 -0.04672 -0.04672 3.12502 D25 -0.53431 0.00001 0.00000 0.15957 0.15981 -0.37450 D26 2.88173 0.00000 0.00000 0.13840 0.13832 3.02005 D27 1.19490 -0.00002 0.00000 0.12568 0.12538 1.32028 D28 2.59008 0.00001 0.00000 0.21634 0.21672 2.80679 D29 -0.27707 0.00000 0.00000 0.19517 0.19523 -0.08184 D30 -1.96390 -0.00002 0.00000 0.18245 0.18229 -1.78161 D31 0.51220 -0.00001 0.00000 -0.03097 -0.03178 0.48042 D32 -2.91507 -0.00001 0.00000 -0.00956 -0.00999 -2.92506 D33 -1.15125 -0.00002 0.00000 0.00681 0.00666 -1.14459 D34 -2.78768 0.00000 0.00000 -0.03480 -0.03523 -2.82291 D35 0.06823 0.00000 0.00000 -0.01339 -0.01344 0.05479 D36 1.83205 -0.00001 0.00000 0.00298 0.00321 1.83526 D37 -1.19624 -0.00004 0.00000 0.02398 0.02492 -1.17133 D38 0.89871 -0.00004 0.00000 0.04222 0.04125 0.93995 D39 3.03703 -0.00003 0.00000 0.03750 0.03753 3.07456 D40 -1.85559 -0.00005 0.00000 -0.11338 -0.11338 -1.96897 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.546894 0.001800 NO RMS Displacement 0.162769 0.001200 NO Predicted change in Energy=-4.300293D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.206658 -1.267041 -0.033367 2 6 0 -0.556866 0.038836 -1.338424 3 6 0 -0.071608 -1.218993 -1.963664 4 6 0 -1.684594 -2.481191 -0.525044 5 1 0 -0.224530 2.098670 -0.887741 6 1 0 -2.970281 -1.285499 0.746882 7 6 0 0.129619 1.190877 -1.352259 8 6 0 0.978366 -1.286176 -2.795101 9 1 0 -2.034204 -3.428494 -0.125888 10 1 0 1.310847 -2.202988 -3.261431 11 1 0 1.581627 -0.430843 -3.066330 12 1 0 1.097378 1.306473 -1.816204 13 6 0 -0.870473 -2.434099 -1.650831 14 1 0 -0.605089 -3.346192 -2.190057 15 6 0 -1.862383 -0.069749 -0.654629 16 1 0 -2.322160 0.865235 -0.326938 17 8 0 -2.247897 -1.821271 -2.890953 18 16 0 -3.006875 -0.603698 -2.543227 19 8 0 -4.395088 -0.494926 -2.209818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.475945 0.000000 3 C 2.878680 1.486113 0.000000 4 C 1.410127 2.878176 2.502898 0.000000 5 H 3.998350 2.134591 3.491114 4.820629 0.000000 6 H 1.091901 3.453540 3.969104 2.168056 4.654432 7 C 3.638548 1.341138 2.494350 4.178485 1.079484 8 C 4.215676 2.496898 1.340987 3.697645 4.067205 9 H 2.170295 3.959185 3.480101 1.085788 5.865567 10 H 4.865104 3.494579 2.136265 4.066679 5.147431 11 H 4.924348 2.789159 2.137812 4.618470 3.795640 12 H 4.551719 2.138154 2.786799 4.873691 1.799183 13 C 2.400751 2.512241 1.487459 1.390110 4.641718 14 H 3.396941 3.490847 2.204729 2.164677 5.611361 15 C 1.392121 1.477749 2.498241 2.421457 2.727443 16 H 2.155487 2.195975 3.476760 3.412375 2.497182 17 O 2.911129 2.954645 2.441073 2.519986 4.844874 18 S 2.716573 2.804807 3.054550 3.057200 4.217210 19 O 3.181560 3.971924 4.390598 3.759054 5.086078 6 7 8 9 10 6 H 0.000000 7 C 4.488676 0.000000 8 C 5.304476 2.989641 0.000000 9 H 2.496076 5.246399 4.559584 0.000000 10 H 5.936027 4.069221 1.080996 4.745826 0.000000 11 H 5.999241 2.770621 1.081241 5.541331 1.803298 12 H 5.462012 1.079428 2.773848 5.923166 3.801390 13 C 3.387847 3.772238 2.458717 2.160681 2.721324 14 H 4.297232 4.671905 2.667785 2.511959 2.474988 15 C 2.160953 2.458442 3.759145 3.404446 4.627690 16 H 2.489740 2.677414 4.649072 4.308068 5.587842 17 O 3.747364 4.134391 3.271741 3.205373 3.598280 18 S 3.360210 3.804799 4.051094 3.843057 4.660072 19 O 3.375967 4.904112 5.462843 4.303761 6.048228 11 12 13 14 15 11 H 0.000000 12 H 2.194443 0.000000 13 C 3.468353 4.229854 0.000000 14 H 3.748178 4.968445 1.092294 0.000000 15 C 4.219941 3.464597 2.750719 3.830588 0.000000 16 H 4.942028 3.755775 3.840012 4.914841 1.092232 17 O 4.077904 4.704119 1.952116 2.348501 2.866634 18 S 4.621457 4.584998 2.951432 3.662592 2.271951 19 O 6.038117 5.793718 4.061499 4.742806 3.002330 16 17 18 19 16 H 0.000000 17 O 3.714431 0.000000 18 S 2.745639 1.476295 0.000000 19 O 3.113247 2.614109 1.431828 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 -0.592952 -0.025467 1.756208 2 6 0 1.130000 0.921759 0.251380 3 6 0 1.516281 -0.454438 -0.155314 4 6 0 -0.165200 -1.339162 1.473913 5 1 0 1.614431 2.998215 0.352067 6 1 0 -1.346331 0.141658 2.528695 7 6 0 1.896974 2.002500 0.045462 8 6 0 2.548500 -0.735093 -0.964020 9 1 0 -0.576817 -2.178922 2.025555 10 1 0 2.808764 -1.738406 -1.270904 11 1 0 3.208080 0.017088 -1.374216 12 1 0 2.864776 1.968700 -0.431384 13 6 0 0.636367 -1.539287 0.355947 14 1 0 0.829159 -2.545213 -0.023591 15 6 0 -0.171476 1.023562 0.943868 16 1 0 -0.559097 2.030923 1.111040 17 8 0 -0.708723 -1.042936 -0.968865 18 16 0 -1.374279 0.267381 -0.829045 19 8 0 -2.746960 0.530637 -0.518285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5355064 0.9370744 0.8697263 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 347.6432771871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996742 0.076807 -0.005246 0.024055 Ang= 9.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729823427616E-02 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 1.0002 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 0.000211565 0.001050068 0.000241032 2 6 0.000106639 0.001008138 -0.000872762 3 6 0.000345566 -0.000288598 -0.001533795 4 6 0.001049773 -0.000033607 -0.000406812 5 1 -0.000011806 -0.000003361 0.000004698 6 1 0.000212145 -0.000042821 0.000019207 7 6 -0.000222413 -0.000502547 -0.000667532 8 6 0.000683453 0.000349080 0.001502776 9 1 0.000218191 0.000080964 0.000027359 10 1 -0.000083159 0.000000816 -0.000008404 11 1 -0.000098431 -0.000070592 0.000122159 12 1 -0.000045316 -0.000154046 0.000041776 13 6 -0.000947109 -0.000925134 -0.000127472 14 1 -0.000837986 -0.000060762 -0.000027067 15 6 -0.002383214 -0.001392172 0.002639893 16 1 0.000195538 0.000063329 0.000116081 17 8 0.000217330 0.001842542 0.001611077 18 16 -0.000454399 -0.000904680 -0.004465972 19 8 0.001843635 -0.000016616 0.001783758 ------------------------------------------------------------------- Cartesian Forces: Max 0.004465972 RMS 0.001036925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004544486 RMS 0.001001989 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 --- -0.05555 0.00198 0.00862 0.01063 0.01354 Eigenvalues --- 0.01698 0.01808 0.01932 0.01986 0.02122 Eigenvalues --- 0.02535 0.02880 0.03974 0.04416 0.04529 Eigenvalues --- 0.05122 0.06798 0.07940 0.08528 0.08584 Eigenvalues --- 0.08850 0.10183 0.10472 0.10693 0.10804 Eigenvalues --- 0.10912 0.13795 0.14072 0.14822 0.15446 Eigenvalues --- 0.17897 0.19490 0.25987 0.26341 0.26851 Eigenvalues --- 0.26931 0.27245 0.27939 0.27949 0.28091 Eigenvalues --- 0.32351 0.36968 0.37850 0.39054 0.45891 Eigenvalues --- 0.49634 0.57216 0.60551 0.72572 0.75556 Eigenvalues --- 0.77072 Eigenvectors required to have negative eigenvalues: R16 D17 D5 D31 D19 1 -0.77129 0.20343 -0.20053 0.18967 0.17365 D25 R18 D7 D34 D28 1 -0.17212 0.17107 -0.16209 0.14720 -0.14089 RFO step: Lambda0=5.231510436D-06 Lambda=-1.32403264D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09942104 RMS(Int)= 0.00222088 Iteration 2 RMS(Cart)= 0.00382989 RMS(Int)= 0.00045862 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00045861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66475 0.00012 0.00000 0.00190 0.00239 2.66714 R2 2.06339 -0.00013 0.00000 -0.00008 -0.00008 2.06332 R3 2.63073 -0.00179 0.00000 -0.00662 -0.00634 2.62439 R4 2.80835 0.00114 0.00000 0.00420 0.00371 2.81206 R5 2.53438 -0.00070 0.00000 -0.00005 -0.00005 2.53433 R6 2.79254 0.00195 0.00000 0.00147 0.00128 2.79382 R7 2.53410 -0.00062 0.00000 -0.00178 -0.00178 2.53232 R8 2.81089 0.00003 0.00000 0.00218 0.00196 2.81285 R9 2.05184 -0.00013 0.00000 -0.00042 -0.00042 2.05142 R10 2.62693 0.00001 0.00000 -0.00252 -0.00233 2.62460 R11 2.03993 0.00000 0.00000 -0.00025 -0.00025 2.03968 R12 2.03982 -0.00008 0.00000 -0.00021 -0.00021 2.03961 R13 2.04279 -0.00002 0.00000 -0.00021 -0.00021 2.04257 R14 2.04325 -0.00014 0.00000 -0.00026 -0.00026 2.04299 R15 2.06414 -0.00014 0.00000 -0.00112 -0.00112 2.06302 R16 3.68896 -0.00016 0.00000 -0.01318 -0.01318 3.67579 R17 2.06402 0.00001 0.00000 -0.00094 -0.00094 2.06308 R18 2.78979 -0.00211 0.00000 -0.00728 -0.00728 2.78251 R19 2.70576 -0.00137 0.00000 -0.00337 -0.00337 2.70239 A1 2.08693 0.00018 0.00000 -0.00323 -0.00300 2.08392 A2 2.08674 -0.00045 0.00000 0.00303 0.00263 2.08937 A3 2.10178 0.00022 0.00000 0.00005 0.00024 2.10203 A4 2.15985 -0.00119 0.00000 -0.00810 -0.00707 2.15278 A5 2.00530 0.00110 0.00000 0.00814 0.00605 2.01135 A6 2.11777 0.00008 0.00000 0.00012 0.00115 2.11891 A7 2.16389 -0.00016 0.00000 -0.00155 -0.00070 2.16319 A8 2.01259 -0.00100 0.00000 0.00276 0.00045 2.01304 A9 2.10597 0.00116 0.00000 0.00014 0.00099 2.10695 A10 2.09881 -0.00086 0.00000 -0.00226 -0.00201 2.09679 A11 2.06012 0.00166 0.00000 0.00289 0.00241 2.06253 A12 2.11279 -0.00077 0.00000 0.00006 0.00030 2.11309 A13 2.15317 0.00008 0.00000 0.00055 0.00055 2.15372 A14 2.15957 -0.00018 0.00000 -0.00099 -0.00099 2.15857 A15 1.97037 0.00010 0.00000 0.00045 0.00045 1.97082 A16 2.15410 -0.00002 0.00000 0.00001 0.00001 2.15410 A17 2.15646 -0.00008 0.00000 -0.00050 -0.00050 2.15596 A18 1.97262 0.00010 0.00000 0.00050 0.00050 1.97312 A19 2.10893 -0.00063 0.00000 -0.01238 -0.01337 2.09556 A20 2.03512 0.00158 0.00000 0.00828 0.00873 2.04385 A21 1.55970 -0.00194 0.00000 0.01127 0.01140 1.57109 A22 2.11040 -0.00102 0.00000 0.00060 0.00104 2.11145 A23 1.68290 0.00256 0.00000 0.01583 0.01591 1.69882 A24 1.69105 -0.00044 0.00000 -0.01402 -0.01409 1.67696 A25 2.08080 -0.00064 0.00000 0.01157 0.01030 2.09110 A26 2.09236 0.00045 0.00000 0.00128 0.00166 2.09402 A27 2.03512 0.00016 0.00000 -0.00206 -0.00161 2.03350 A28 2.06240 0.00084 0.00000 0.01539 0.01539 2.07779 A29 2.23439 0.00105 0.00000 0.00929 0.00929 2.24367 D1 -0.00744 0.00029 0.00000 0.01380 0.01384 0.00640 D2 2.97375 0.00041 0.00000 0.01864 0.01879 2.99254 D3 -3.01634 0.00065 0.00000 0.01504 0.01496 -3.00138 D4 -0.03514 0.00078 0.00000 0.01988 0.01990 -0.01524 D5 -0.50057 -0.00017 0.00000 0.01805 0.01836 -0.48221 D6 3.06069 -0.00014 0.00000 -0.01019 -0.01002 3.05067 D7 2.77487 0.00020 0.00000 0.01956 0.01974 2.79461 D8 0.05294 0.00023 0.00000 -0.00868 -0.00864 0.04430 D9 -0.20758 0.00098 0.00000 0.17562 0.17566 -0.03192 D10 2.97520 0.00064 0.00000 0.13806 0.13808 3.11328 D11 2.95900 0.00152 0.00000 0.16854 0.16861 3.12761 D12 -0.14141 0.00117 0.00000 0.13098 0.13103 -0.01037 D13 -3.13090 0.00028 0.00000 0.00286 0.00291 -3.12798 D14 -0.00344 0.00023 0.00000 0.00372 0.00376 0.00033 D15 -0.01584 -0.00028 0.00000 0.01048 0.01044 -0.00540 D16 3.11162 -0.00032 0.00000 0.01133 0.01129 3.12290 D17 0.57364 -0.00053 0.00000 -0.09794 -0.09799 0.47565 D18 -2.97414 -0.00048 0.00000 -0.06996 -0.06992 -3.04406 D19 -2.54363 0.00001 0.00000 -0.10470 -0.10476 -2.64838 D20 0.19178 0.00006 0.00000 -0.07672 -0.07669 0.11509 D21 -3.11815 -0.00011 0.00000 -0.01010 -0.01008 -3.12823 D22 0.02671 -0.00011 0.00000 -0.01062 -0.01060 0.01611 D23 -0.01984 0.00020 0.00000 0.02943 0.02941 0.00957 D24 3.12502 0.00020 0.00000 0.02891 0.02889 -3.12928 D25 -0.37450 -0.00054 0.00000 -0.09760 -0.09740 -0.47191 D26 3.02005 -0.00015 0.00000 -0.08273 -0.08265 2.93740 D27 1.32028 0.00124 0.00000 -0.07315 -0.07315 1.24712 D28 2.80679 -0.00084 0.00000 -0.13376 -0.13362 2.67317 D29 -0.08184 -0.00044 0.00000 -0.11889 -0.11887 -0.20071 D30 -1.78161 0.00094 0.00000 -0.10931 -0.10938 -1.89099 D31 0.48042 0.00008 0.00000 0.01923 0.01894 0.49936 D32 -2.92506 0.00004 0.00000 0.00470 0.00461 -2.92045 D33 -1.14459 0.00090 0.00000 -0.00177 -0.00178 -1.14637 D34 -2.82291 0.00020 0.00000 0.02389 0.02371 -2.79920 D35 0.05479 0.00016 0.00000 0.00937 0.00938 0.06417 D36 1.83526 0.00102 0.00000 0.00290 0.00300 1.83826 D37 -1.17133 0.00268 0.00000 -0.01588 -0.01554 -1.18686 D38 0.93995 0.00194 0.00000 -0.02609 -0.02643 0.91353 D39 3.07456 0.00135 0.00000 -0.02502 -0.02502 3.04953 D40 -1.96897 0.00454 0.00000 0.10493 0.10493 -1.86404 Item Value Threshold Converged? Maximum Force 0.004544 0.000450 NO RMS Force 0.001002 0.000300 NO Maximum Displacement 0.328295 0.001800 NO RMS Displacement 0.099370 0.001200 NO Predicted change in Energy=-7.996063D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.182043 -1.297300 -0.018976 2 6 0 -0.576080 0.035954 -1.360315 3 6 0 -0.070136 -1.227671 -1.961687 4 6 0 -1.698347 -2.503417 -0.569744 5 1 0 -0.294258 2.123726 -1.015321 6 1 0 -2.917470 -1.333174 0.787260 7 6 0 0.065717 1.209177 -1.461440 8 6 0 1.051640 -1.313153 -2.689719 9 1 0 -2.060520 -3.456574 -0.197218 10 1 0 1.405147 -2.233508 -3.132762 11 1 0 1.697514 -0.470258 -2.892604 12 1 0 1.000376 1.336817 -1.985890 13 6 0 -0.905719 -2.433115 -1.708067 14 1 0 -0.676890 -3.328264 -2.289584 15 6 0 -1.843511 -0.086582 -0.609088 16 1 0 -2.282686 0.842087 -0.239510 17 8 0 -2.266242 -1.744873 -2.915909 18 16 0 -3.023974 -0.543117 -2.528985 19 8 0 -4.383389 -0.447825 -2.095463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.481103 0.000000 3 C 2.870387 1.488078 0.000000 4 C 1.411391 2.886675 2.493211 0.000000 5 H 4.032351 2.134769 3.489657 4.855972 0.000000 6 H 1.091860 3.459581 3.959186 2.167301 4.699011 7 C 3.662725 1.341112 2.491371 4.205995 1.079354 8 C 4.194022 2.497374 1.340044 3.670620 4.053046 9 H 2.170023 3.969144 3.470301 1.085566 5.910053 10 H 4.841496 3.495324 2.135319 4.034054 5.133910 11 H 4.898234 2.788080 2.136555 4.589258 3.770955 12 H 4.575490 2.137475 2.779061 4.902649 1.799252 13 C 2.402521 2.515133 1.488494 1.388877 4.649579 14 H 3.397934 3.491656 2.210917 2.163699 5.611983 15 C 1.388767 1.478424 2.505288 2.421511 2.729592 16 H 2.153077 2.195121 3.484992 3.412170 2.489644 17 O 2.932513 2.906521 2.449678 2.530293 4.739939 18 S 2.752778 2.773680 3.084737 3.072245 4.105434 19 O 3.143140 3.907695 4.385226 3.709815 4.949806 6 7 8 9 10 6 H 0.000000 7 C 4.518806 0.000000 8 C 5.276706 2.973694 0.000000 9 H 2.492466 5.280944 4.526848 0.000000 10 H 5.904422 4.054562 1.080884 4.703633 0.000000 11 H 5.965242 2.744357 1.081105 5.505090 1.803388 12 H 5.492607 1.079318 2.742324 5.961965 3.771787 13 C 3.388757 3.777671 2.459514 2.159560 2.722077 14 H 4.297390 4.671793 2.684883 2.511751 2.498863 15 C 2.158047 2.459806 3.770332 3.401996 4.640260 16 H 2.487764 2.672614 4.665438 4.304606 5.606274 17 O 3.782467 4.034839 3.353489 3.219242 3.710106 18 S 3.410721 3.708960 4.150834 3.854039 4.779026 19 O 3.353036 4.789800 5.535474 4.248720 6.145877 11 12 13 14 15 11 H 0.000000 12 H 2.138609 0.000000 13 C 3.468826 4.233528 0.000000 14 H 3.764256 4.966732 1.091703 0.000000 15 C 4.230900 3.465449 2.755617 3.833220 0.000000 16 H 4.960156 3.751412 3.844430 4.916626 1.091736 17 O 4.163719 4.586125 1.945143 2.329259 2.872291 18 S 4.736030 4.474874 2.955166 3.650091 2.299549 19 O 6.132970 5.672907 4.023138 4.698164 2.964926 16 17 18 19 16 H 0.000000 17 O 3.722331 0.000000 18 S 2.776688 1.472442 0.000000 19 O 3.085674 2.614914 1.430045 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 -0.591251 -0.250754 1.747925 2 6 0 1.074229 0.917139 0.327335 3 6 0 1.539770 -0.406318 -0.168757 4 6 0 -0.146336 -1.512208 1.297583 5 1 0 1.428060 3.014103 0.513846 6 1 0 -1.334962 -0.198123 2.545598 7 6 0 1.758899 2.055626 0.143881 8 6 0 2.664449 -0.587446 -0.874455 9 1 0 -0.546152 -2.420285 1.738034 10 1 0 2.988586 -1.551241 -1.240985 11 1 0 3.342207 0.213889 -1.133864 12 1 0 2.702395 2.109212 -0.377530 13 6 0 0.658867 -1.558263 0.166872 14 1 0 0.860611 -2.503263 -0.341155 15 6 0 -0.203733 0.897941 1.070425 16 1 0 -0.612495 1.867354 1.362039 17 8 0 -0.664615 -0.918007 -1.106724 18 16 0 -1.382009 0.336091 -0.822698 19 8 0 -2.741068 0.512581 -0.414236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5450156 0.9422628 0.8664004 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 347.8133625834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998619 -0.050074 0.005146 -0.015043 Ang= -6.02 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) = 0.654017171223E-02 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 1.0002 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 -0.000078620 0.000323445 -0.000261285 2 6 -0.000062905 -0.000226828 0.000139512 3 6 -0.000289169 0.000044597 -0.000021981 4 6 0.000348648 -0.000208886 -0.000041668 5 1 0.000008505 -0.000000928 0.000008498 6 1 -0.000030478 0.000005395 0.000005389 7 6 -0.000174333 0.000220368 -0.000244707 8 6 0.000339102 -0.000216340 0.000329611 9 1 -0.000002612 -0.000029012 -0.000019522 10 1 0.000005560 0.000008612 -0.000011998 11 1 0.000033251 0.000003039 -0.000002120 12 1 0.000004734 0.000030693 -0.000017358 13 6 -0.000108254 0.000193739 0.000137424 14 1 -0.000188558 0.000090898 -0.000207337 15 6 0.000411831 -0.000159575 -0.000045707 16 1 -0.000021329 -0.000048091 0.000006113 17 8 -0.000218351 0.000268348 -0.000000493 18 16 0.000257584 -0.000273624 0.000450458 19 8 -0.000234606 -0.000025849 -0.000202829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450458 RMS 0.000179512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545681 RMS 0.000159482 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 --- -0.04584 0.00151 0.00883 0.01062 0.01332 Eigenvalues --- 0.01696 0.01812 0.01932 0.01986 0.02124 Eigenvalues --- 0.02538 0.02879 0.03946 0.04417 0.04528 Eigenvalues --- 0.05212 0.06811 0.07940 0.08528 0.08585 Eigenvalues --- 0.08875 0.10193 0.10490 0.10694 0.10806 Eigenvalues --- 0.10929 0.13792 0.14148 0.14865 0.15521 Eigenvalues --- 0.17941 0.19681 0.26000 0.26343 0.26852 Eigenvalues --- 0.26932 0.27260 0.27941 0.27952 0.28092 Eigenvalues --- 0.32437 0.36993 0.37899 0.39116 0.45917 Eigenvalues --- 0.49653 0.57253 0.60607 0.72595 0.75567 Eigenvalues --- 0.77074 Eigenvectors required to have negative eigenvalues: R16 D5 D17 D31 D25 1 0.77728 0.20169 -0.20022 -0.18957 0.17557 D19 R18 D7 D34 D28 1 -0.16746 -0.16358 0.16128 -0.14408 0.14369 RFO step: Lambda0=8.849405026D-08 Lambda=-2.81191584D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08417395 RMS(Int)= 0.00152540 Iteration 2 RMS(Cart)= 0.00266770 RMS(Int)= 0.00030707 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00030707 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66714 0.00012 0.00000 0.00284 0.00314 2.67028 R2 2.06332 0.00002 0.00000 0.00030 0.00030 2.06362 R3 2.62439 -0.00016 0.00000 -0.00273 -0.00255 2.62184 R4 2.81206 -0.00018 0.00000 -0.00080 -0.00109 2.81097 R5 2.53433 0.00016 0.00000 0.00095 0.00095 2.53529 R6 2.79382 -0.00034 0.00000 -0.00188 -0.00196 2.79186 R7 2.53232 0.00016 0.00000 -0.00002 -0.00002 2.53230 R8 2.81285 -0.00008 0.00000 -0.00051 -0.00068 2.81217 R9 2.05142 0.00002 0.00000 -0.00030 -0.00030 2.05112 R10 2.62460 -0.00033 0.00000 -0.00223 -0.00213 2.62247 R11 2.03968 0.00000 0.00000 -0.00014 -0.00014 2.03954 R12 2.03961 0.00002 0.00000 0.00002 0.00002 2.03964 R13 2.04257 0.00000 0.00000 -0.00015 -0.00015 2.04242 R14 2.04299 0.00002 0.00000 0.00025 0.00025 2.04324 R15 2.06302 0.00000 0.00000 -0.00029 -0.00029 2.06273 R16 3.67579 -0.00003 0.00000 0.00701 0.00701 3.68280 R17 2.06308 -0.00003 0.00000 0.00017 0.00017 2.06325 R18 2.78251 -0.00019 0.00000 -0.00417 -0.00417 2.77834 R19 2.70239 0.00016 0.00000 -0.00070 -0.00070 2.70170 A1 2.08392 -0.00002 0.00000 -0.00173 -0.00158 2.08234 A2 2.08937 0.00005 0.00000 0.00195 0.00171 2.09108 A3 2.10203 -0.00002 0.00000 -0.00047 -0.00036 2.10167 A4 2.15278 0.00023 0.00000 0.00099 0.00161 2.15439 A5 2.01135 -0.00018 0.00000 -0.00089 -0.00227 2.00908 A6 2.11891 -0.00004 0.00000 0.00018 0.00080 2.11972 A7 2.16319 0.00009 0.00000 0.00262 0.00322 2.16640 A8 2.01304 0.00009 0.00000 0.00055 -0.00101 2.01203 A9 2.10695 -0.00018 0.00000 -0.00308 -0.00248 2.10447 A10 2.09679 0.00015 0.00000 0.00095 0.00113 2.09793 A11 2.06253 -0.00026 0.00000 -0.00379 -0.00411 2.05842 A12 2.11309 0.00009 0.00000 0.00237 0.00252 2.11560 A13 2.15372 -0.00001 0.00000 0.00015 0.00015 2.15388 A14 2.15857 0.00003 0.00000 0.00022 0.00022 2.15880 A15 1.97082 -0.00002 0.00000 -0.00038 -0.00038 1.97045 A16 2.15410 0.00000 0.00000 0.00068 0.00068 2.15478 A17 2.15596 0.00002 0.00000 -0.00008 -0.00008 2.15588 A18 1.97312 -0.00002 0.00000 -0.00060 -0.00060 1.97252 A19 2.09556 0.00010 0.00000 -0.00939 -0.01007 2.08549 A20 2.04385 -0.00020 0.00000 0.00134 0.00174 2.04559 A21 1.57109 0.00026 0.00000 0.02464 0.02464 1.59574 A22 2.11145 0.00010 0.00000 0.00652 0.00679 2.11823 A23 1.69882 -0.00031 0.00000 -0.00122 -0.00108 1.69774 A24 1.67696 0.00004 0.00000 -0.01764 -0.01768 1.65928 A25 2.09110 0.00016 0.00000 0.01034 0.00957 2.10067 A26 2.09402 -0.00009 0.00000 -0.00218 -0.00197 2.09205 A27 2.03350 -0.00005 0.00000 -0.00052 -0.00022 2.03329 A28 2.07779 -0.00011 0.00000 0.00094 0.00094 2.07873 A29 2.24367 -0.00018 0.00000 0.00097 0.00097 2.24464 D1 0.00640 -0.00001 0.00000 0.01429 0.01430 0.02070 D2 2.99254 -0.00008 0.00000 0.01109 0.01124 3.00378 D3 -3.00138 0.00000 0.00000 0.01639 0.01625 -2.98513 D4 -0.01524 -0.00008 0.00000 0.01319 0.01319 -0.00205 D5 -0.48221 -0.00001 0.00000 0.01458 0.01486 -0.46734 D6 3.05067 -0.00007 0.00000 -0.00746 -0.00725 3.04342 D7 2.79461 0.00000 0.00000 0.01680 0.01693 2.81153 D8 0.04430 -0.00006 0.00000 -0.00524 -0.00519 0.03911 D9 -0.03192 0.00019 0.00000 0.15313 0.15314 0.12122 D10 3.11328 0.00019 0.00000 0.12415 0.12410 -3.04581 D11 3.12761 0.00009 0.00000 0.13600 0.13595 -3.01962 D12 -0.01037 0.00008 0.00000 0.10702 0.10692 0.09654 D13 -3.12798 -0.00005 0.00000 -0.00127 -0.00131 -3.12929 D14 0.00033 -0.00004 0.00000 -0.00122 -0.00126 -0.00093 D15 -0.00540 0.00007 0.00000 0.01687 0.01690 0.01150 D16 3.12290 0.00007 0.00000 0.01692 0.01695 3.13986 D17 0.47565 -0.00004 0.00000 -0.07836 -0.07835 0.39730 D18 -3.04406 0.00001 0.00000 -0.05754 -0.05743 -3.10149 D19 -2.64838 -0.00015 0.00000 -0.09514 -0.09517 -2.74355 D20 0.11509 -0.00010 0.00000 -0.07432 -0.07425 0.04084 D21 -3.12823 0.00001 0.00000 -0.00731 -0.00732 -3.13555 D22 0.01611 0.00001 0.00000 -0.00654 -0.00656 0.00955 D23 0.00957 0.00001 0.00000 0.02317 0.02318 0.03275 D24 -3.12928 0.00001 0.00000 0.02393 0.02395 -3.10533 D25 -0.47191 -0.00018 0.00000 -0.08353 -0.08351 -0.55541 D26 2.93740 -0.00022 0.00000 -0.07840 -0.07848 2.85892 D27 1.24712 -0.00038 0.00000 -0.07134 -0.07146 1.17566 D28 2.67317 -0.00019 0.00000 -0.11151 -0.11144 2.56173 D29 -0.20071 -0.00022 0.00000 -0.10639 -0.10642 -0.30713 D30 -1.89099 -0.00039 0.00000 -0.09932 -0.09939 -1.99038 D31 0.49936 0.00010 0.00000 0.01961 0.01934 0.51871 D32 -2.92045 0.00009 0.00000 0.01335 0.01317 -2.90728 D33 -1.14637 -0.00004 0.00000 -0.00683 -0.00696 -1.15332 D34 -2.79920 0.00003 0.00000 0.01624 0.01611 -2.78309 D35 0.06417 0.00002 0.00000 0.00998 0.00994 0.07411 D36 1.83826 -0.00011 0.00000 -0.01021 -0.01019 1.82806 D37 -1.18686 -0.00041 0.00000 -0.00906 -0.00883 -1.19569 D38 0.91353 -0.00029 0.00000 -0.01497 -0.01528 0.89824 D39 3.04953 -0.00025 0.00000 -0.01239 -0.01231 3.03723 D40 -1.86404 -0.00055 0.00000 -0.01709 -0.01709 -1.88114 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.288356 0.001800 NO RMS Displacement 0.084097 0.001200 NO Predicted change in Energy=-1.619436D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.152940 -1.322224 -0.011984 2 6 0 -0.579146 0.035190 -1.375878 3 6 0 -0.060549 -1.232107 -1.956970 4 6 0 -1.702225 -2.521054 -0.608959 5 1 0 -0.356580 2.143314 -1.119820 6 1 0 -2.868087 -1.371227 0.811831 7 6 0 0.013986 1.225800 -1.550740 8 6 0 1.111994 -1.341484 -2.596405 9 1 0 -2.079163 -3.478446 -0.263376 10 1 0 1.476008 -2.267070 -3.019398 11 1 0 1.793275 -0.514255 -2.740012 12 1 0 0.916493 1.366375 -2.125782 13 6 0 -0.927539 -2.424841 -1.756328 14 1 0 -0.730449 -3.296210 -2.383508 15 6 0 -1.813863 -0.100863 -0.576101 16 1 0 -2.235987 0.821009 -0.171079 17 8 0 -2.302422 -1.681970 -2.920748 18 16 0 -3.052036 -0.497637 -2.476877 19 8 0 -4.411642 -0.413369 -2.042887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.485882 0.000000 3 C 2.858180 1.487499 0.000000 4 C 1.413052 2.895488 2.484676 0.000000 5 H 4.057605 2.135249 3.490261 4.881399 0.000000 6 H 1.092020 3.464583 3.945616 2.167944 4.731907 7 C 3.681815 1.341616 2.492366 4.227439 1.079279 8 C 4.164060 2.498974 1.340036 3.641586 4.059658 9 H 2.172081 3.979114 3.462529 1.085408 5.941799 10 H 4.806926 3.496457 2.135628 3.996984 5.139869 11 H 4.864933 2.791260 2.136617 4.559293 3.782799 12 H 4.595446 2.138070 2.781225 4.926513 1.798974 13 C 2.400023 2.513538 1.488134 1.387750 4.647491 14 H 3.397680 3.483738 2.211610 2.166619 5.596883 15 C 1.387416 1.477390 2.502124 2.422987 2.730501 16 H 2.150733 2.194123 3.483852 3.412627 2.486116 17 O 2.934735 2.881829 2.481378 2.531534 4.654292 18 S 2.750275 2.758856 3.123899 3.066810 4.010200 19 O 3.170539 3.915882 4.428287 3.720138 4.881824 6 7 8 9 10 6 H 0.000000 7 C 4.542316 0.000000 8 C 5.240039 2.981608 0.000000 9 H 2.493761 5.307401 4.493675 0.000000 10 H 5.861059 4.061355 1.080805 4.658576 0.000000 11 H 5.922693 2.758266 1.081238 5.469546 1.803074 12 H 5.517887 1.079330 2.755396 5.992896 3.783322 13 C 3.386927 3.775701 2.457455 2.159914 2.719792 14 H 4.299447 4.657924 2.694601 2.519365 2.516333 15 C 2.156749 2.459876 3.765821 3.402388 4.635235 16 H 2.484262 2.670149 4.665571 4.303304 5.606073 17 O 3.787966 3.962044 3.446645 3.215400 3.824735 18 S 3.407726 3.637094 4.250355 3.838137 4.891667 19 O 3.383707 4.745025 5.628351 4.242855 6.249336 11 12 13 14 15 11 H 0.000000 12 H 2.163976 0.000000 13 C 3.467103 4.232052 0.000000 14 H 3.773003 4.951619 1.091550 0.000000 15 C 4.226683 3.465421 2.753068 3.827629 0.000000 16 H 4.961582 3.749189 3.841952 4.910496 1.091824 17 O 4.262741 4.503974 1.948854 2.316354 2.869836 18 S 4.852480 4.398526 2.957499 3.637375 2.302922 19 O 6.244771 5.618130 4.033251 4.688068 2.999596 16 17 18 19 16 H 0.000000 17 O 3.718870 0.000000 18 S 2.778753 1.470234 0.000000 19 O 3.124233 2.613197 1.429677 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 -0.555218 -0.410536 1.724433 2 6 0 1.048819 0.914547 0.363981 3 6 0 1.568882 -0.365334 -0.187464 4 6 0 -0.102345 -1.621824 1.154867 5 1 0 1.280278 3.025297 0.588579 6 1 0 -1.283888 -0.441528 2.537198 7 6 0 1.652071 2.098532 0.179046 8 6 0 2.750915 -0.492329 -0.805823 9 1 0 -0.490751 -2.571057 1.510122 10 1 0 3.115979 -1.426995 -1.207403 11 1 0 3.439545 0.328332 -0.952041 12 1 0 2.564616 2.224126 -0.383484 13 6 0 0.691383 -1.549389 0.018820 14 1 0 0.893187 -2.432267 -0.590509 15 6 0 -0.199494 0.799197 1.145703 16 1 0 -0.622392 1.730194 1.528433 17 8 0 -0.659852 -0.817937 -1.180003 18 16 0 -1.409193 0.378070 -0.768124 19 8 0 -2.775093 0.477637 -0.357783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5645223 0.9396785 0.8539920 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 347.6090699429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999335 -0.034234 -0.001484 -0.012496 Ang= -4.18 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) = 0.648225223790E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 1.0002 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 -0.000009018 -0.000449967 0.000251578 2 6 0.000067097 0.000386706 -0.000334837 3 6 0.000282397 -0.000044361 -0.000421968 4 6 -0.000253285 0.000272359 0.000007826 5 1 -0.000010389 -0.000000509 -0.000004136 6 1 0.000060138 -0.000028662 -0.000017521 7 6 0.000072176 -0.000350590 0.000027636 8 6 -0.000253836 0.000291762 0.000018392 9 1 -0.000035300 0.000068648 0.000011848 10 1 -0.000029848 -0.000011228 -0.000002222 11 1 -0.000058312 -0.000013390 0.000030038 12 1 -0.000012486 -0.000065074 0.000025059 13 6 0.000259552 -0.000645870 -0.000011751 14 1 0.000114003 -0.000103473 0.000219022 15 6 -0.000619775 0.000295647 0.000783713 16 1 0.000131629 0.000093245 0.000128539 17 8 0.000402875 0.000011569 0.000091052 18 16 -0.000733027 0.000275040 -0.001387673 19 8 0.000625407 0.000018149 0.000585405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387673 RMS 0.000333996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001540673 RMS 0.000348104 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 --- -0.05397 0.00206 0.00956 0.01064 0.01342 Eigenvalues --- 0.01702 0.01825 0.01935 0.01986 0.02130 Eigenvalues --- 0.02539 0.02877 0.03967 0.04419 0.04536 Eigenvalues --- 0.05362 0.06814 0.07948 0.08528 0.08588 Eigenvalues --- 0.08953 0.10202 0.10499 0.10695 0.10807 Eigenvalues --- 0.10942 0.13783 0.14236 0.14872 0.15548 Eigenvalues --- 0.17972 0.19948 0.26002 0.26346 0.26852 Eigenvalues --- 0.26932 0.27263 0.27942 0.27956 0.28094 Eigenvalues --- 0.32673 0.37001 0.37959 0.39123 0.45928 Eigenvalues --- 0.49665 0.57260 0.60638 0.72590 0.75568 Eigenvalues --- 0.77074 Eigenvectors required to have negative eigenvalues: R16 D17 D5 D31 D19 1 0.77405 -0.20395 0.20183 -0.19054 -0.17600 D25 R18 D7 D34 D28 1 0.17218 -0.16611 0.16130 -0.14325 0.14006 RFO step: Lambda0=6.276540753D-06 Lambda=-9.18189684D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01835791 RMS(Int)= 0.00008496 Iteration 2 RMS(Cart)= 0.00013941 RMS(Int)= 0.00001338 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67028 -0.00007 0.00000 -0.00191 -0.00190 2.66838 R2 2.06362 -0.00005 0.00000 -0.00009 -0.00009 2.06353 R3 2.62184 0.00013 0.00000 0.00115 0.00116 2.62300 R4 2.81097 0.00043 0.00000 0.00097 0.00096 2.81193 R5 2.53529 -0.00035 0.00000 -0.00044 -0.00044 2.53485 R6 2.79186 0.00074 0.00000 0.00094 0.00094 2.79280 R7 2.53230 -0.00034 0.00000 -0.00035 -0.00035 2.53196 R8 2.81217 0.00009 0.00000 0.00079 0.00078 2.81295 R9 2.05112 -0.00004 0.00000 0.00005 0.00005 2.05117 R10 2.62247 0.00047 0.00000 0.00150 0.00150 2.62397 R11 2.03954 0.00000 0.00000 0.00001 0.00001 2.03955 R12 2.03964 -0.00003 0.00000 -0.00005 -0.00005 2.03959 R13 2.04242 0.00000 0.00000 0.00004 0.00004 2.04247 R14 2.04324 -0.00005 0.00000 -0.00012 -0.00012 2.04312 R15 2.06273 -0.00002 0.00000 -0.00005 -0.00005 2.06268 R16 3.68280 0.00033 0.00000 -0.01168 -0.01168 3.67112 R17 2.06325 0.00008 0.00000 -0.00020 -0.00020 2.06305 R18 2.77834 0.00005 0.00000 0.00228 0.00228 2.78062 R19 2.70170 -0.00042 0.00000 -0.00002 -0.00002 2.70167 A1 2.08234 0.00003 0.00000 0.00045 0.00046 2.08280 A2 2.09108 -0.00008 0.00000 -0.00001 -0.00002 2.09106 A3 2.10167 0.00006 0.00000 -0.00031 -0.00030 2.10137 A4 2.15439 -0.00048 0.00000 -0.00187 -0.00185 2.15254 A5 2.00908 0.00038 0.00000 0.00165 0.00159 2.01068 A6 2.11972 0.00010 0.00000 0.00022 0.00024 2.11996 A7 2.16640 -0.00023 0.00000 -0.00148 -0.00145 2.16495 A8 2.01203 -0.00013 0.00000 0.00034 0.00027 2.01230 A9 2.10447 0.00036 0.00000 0.00128 0.00131 2.10578 A10 2.09793 -0.00036 0.00000 -0.00069 -0.00068 2.09725 A11 2.05842 0.00061 0.00000 0.00210 0.00208 2.06050 A12 2.11560 -0.00022 0.00000 -0.00113 -0.00112 2.11448 A13 2.15388 0.00003 0.00000 0.00004 0.00004 2.15392 A14 2.15880 -0.00008 0.00000 -0.00028 -0.00028 2.15852 A15 1.97045 0.00004 0.00000 0.00023 0.00023 1.97068 A16 2.15478 -0.00001 0.00000 -0.00024 -0.00024 2.15454 A17 2.15588 -0.00004 0.00000 -0.00011 -0.00011 2.15577 A18 1.97252 0.00005 0.00000 0.00035 0.00035 1.97287 A19 2.08549 -0.00031 0.00000 0.00174 0.00171 2.08720 A20 2.04559 0.00048 0.00000 0.00040 0.00043 2.04602 A21 1.59574 -0.00056 0.00000 -0.00929 -0.00929 1.58645 A22 2.11823 -0.00018 0.00000 -0.00255 -0.00255 2.11569 A23 1.69774 0.00085 0.00000 0.00362 0.00363 1.70136 A24 1.65928 -0.00026 0.00000 0.00692 0.00692 1.66621 A25 2.10067 -0.00035 0.00000 -0.00234 -0.00237 2.09830 A26 2.09205 0.00023 0.00000 0.00064 0.00064 2.09269 A27 2.03329 0.00012 0.00000 -0.00024 -0.00024 2.03305 A28 2.07873 0.00073 0.00000 0.00290 0.00290 2.08163 A29 2.24464 0.00046 0.00000 0.00029 0.00029 2.24493 D1 0.02070 0.00005 0.00000 -0.00268 -0.00268 0.01802 D2 3.00378 0.00022 0.00000 -0.00084 -0.00083 3.00295 D3 -2.98513 0.00003 0.00000 -0.00380 -0.00381 -2.98894 D4 -0.00205 0.00020 0.00000 -0.00196 -0.00195 -0.00401 D5 -0.46734 0.00014 0.00000 -0.00200 -0.00198 -0.46933 D6 3.04342 0.00012 0.00000 0.00411 0.00412 3.04754 D7 2.81153 0.00011 0.00000 -0.00319 -0.00318 2.80835 D8 0.03911 0.00010 0.00000 0.00292 0.00292 0.04203 D9 0.12122 0.00007 0.00000 -0.03195 -0.03195 0.08927 D10 -3.04581 -0.00006 0.00000 -0.02550 -0.02551 -3.07131 D11 -3.01962 0.00031 0.00000 -0.02779 -0.02779 -3.04741 D12 0.09654 0.00019 0.00000 -0.02134 -0.02135 0.07519 D13 -3.12929 0.00012 0.00000 0.00054 0.00054 -3.12875 D14 -0.00093 0.00011 0.00000 0.00048 0.00047 -0.00046 D15 0.01150 -0.00014 0.00000 -0.00388 -0.00387 0.00763 D16 3.13986 -0.00015 0.00000 -0.00394 -0.00394 3.13592 D17 0.39730 -0.00025 0.00000 0.01437 0.01437 0.41167 D18 -3.10149 -0.00020 0.00000 0.00866 0.00866 -3.09283 D19 -2.74355 -0.00001 0.00000 0.01844 0.01844 -2.72511 D20 0.04084 0.00004 0.00000 0.01273 0.01274 0.05358 D21 -3.13555 -0.00006 0.00000 0.00186 0.00186 -3.13369 D22 0.00955 -0.00007 0.00000 0.00140 0.00140 0.01096 D23 0.03275 0.00008 0.00000 -0.00489 -0.00489 0.02786 D24 -3.10533 0.00007 0.00000 -0.00535 -0.00535 -3.11068 D25 -0.55541 0.00021 0.00000 0.01854 0.01853 -0.53688 D26 2.85892 0.00029 0.00000 0.02056 0.02055 2.87947 D27 1.17566 0.00083 0.00000 0.01756 0.01755 1.19321 D28 2.56173 0.00007 0.00000 0.02469 0.02469 2.58642 D29 -0.30713 0.00016 0.00000 0.02672 0.02672 -0.28041 D30 -1.99038 0.00070 0.00000 0.02371 0.02371 -1.96667 D31 0.51871 -0.00021 0.00000 -0.00572 -0.00574 0.51297 D32 -2.90728 -0.00020 0.00000 -0.00733 -0.00733 -2.91461 D33 -1.15332 0.00000 0.00000 0.00266 0.00265 -1.15067 D34 -2.78309 -0.00005 0.00000 -0.00381 -0.00382 -2.78691 D35 0.07411 -0.00004 0.00000 -0.00541 -0.00541 0.06870 D36 1.82806 0.00016 0.00000 0.00457 0.00457 1.83264 D37 -1.19569 0.00086 0.00000 -0.00331 -0.00330 -1.19899 D38 0.89824 0.00055 0.00000 -0.00268 -0.00271 0.89553 D39 3.03723 0.00047 0.00000 -0.00317 -0.00315 3.03407 D40 -1.88114 0.00154 0.00000 0.03028 0.03028 -1.85086 Item Value Threshold Converged? Maximum Force 0.001541 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.060462 0.001800 NO RMS Displacement 0.018360 0.001200 NO Predicted change in Energy=-4.314666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.161512 -1.316961 -0.013473 2 6 0 -0.580414 0.035327 -1.372679 3 6 0 -0.064075 -1.231413 -1.958282 4 6 0 -1.704791 -2.516756 -0.601493 5 1 0 -0.342804 2.139484 -1.099613 6 1 0 -2.880509 -1.363184 0.807080 7 6 0 0.024276 1.221860 -1.533284 8 6 0 1.098504 -1.334401 -2.616317 9 1 0 -2.079253 -3.473190 -0.250523 10 1 0 1.461059 -2.258384 -3.044097 11 1 0 1.772050 -0.503119 -2.772007 12 1 0 0.933602 1.358486 -2.098399 13 6 0 -0.924968 -2.427218 -1.746883 14 1 0 -0.719362 -3.305557 -2.361431 15 6 0 -1.821878 -0.097038 -0.581861 16 1 0 -2.245146 0.826393 -0.181901 17 8 0 -2.285992 -1.693106 -2.922751 18 16 0 -3.042761 -0.506142 -2.494309 19 8 0 -4.396895 -0.426151 -2.042800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.485154 0.000000 3 C 2.861615 1.488007 0.000000 4 C 1.412045 2.893455 2.486953 0.000000 5 H 4.053937 2.135065 3.489692 4.876854 0.000000 6 H 1.091971 3.463757 3.949290 2.167284 4.726955 7 C 3.678737 1.341382 2.491381 4.223170 1.079283 8 C 4.171667 2.498311 1.339853 3.649102 4.055322 9 H 2.170780 3.976864 3.464527 1.085434 5.936187 10 H 4.816013 3.496049 2.135345 4.006953 5.135775 11 H 4.872860 2.789648 2.136332 4.566650 3.775297 12 H 4.591804 2.137677 2.778951 4.921316 1.799095 13 C 2.401338 2.514532 1.488548 1.388546 4.648939 14 H 3.398120 3.486895 2.212239 2.165793 5.602004 15 C 1.388031 1.477886 2.504239 2.422630 2.730889 16 H 2.151587 2.194327 3.485278 3.412431 2.487028 17 O 2.936133 2.880833 2.465822 2.530698 4.667821 18 S 2.754737 2.759419 3.112220 3.068467 4.029178 19 O 3.147800 3.902250 4.407825 3.700733 4.889553 6 7 8 9 10 6 H 0.000000 7 C 4.538450 0.000000 8 C 5.249097 2.976810 0.000000 9 H 2.492521 5.302246 4.502171 0.000000 10 H 5.872151 4.056969 1.080827 4.670505 0.000000 11 H 5.932612 2.750401 1.081172 5.478298 1.803248 12 H 5.513323 1.079303 2.747194 5.986405 3.775487 13 C 3.388073 3.776567 2.458578 2.159983 2.721101 14 H 4.299166 4.662223 2.693521 2.516613 2.513332 15 C 2.157077 2.460281 3.768118 3.402122 4.638070 16 H 2.485159 2.670750 4.666413 4.303329 5.607492 17 O 3.791297 3.970515 3.417219 3.217490 3.791392 18 S 3.414677 3.649148 4.225041 3.842694 4.863847 19 O 3.361439 4.745767 5.599398 4.227076 6.218947 11 12 13 14 15 11 H 0.000000 12 H 2.149958 0.000000 13 C 3.467988 4.231950 0.000000 14 H 3.772183 4.955277 1.091523 0.000000 15 C 4.228234 3.465704 2.755261 3.831058 0.000000 16 H 4.961262 3.749737 3.844219 4.914405 1.091718 17 O 4.231608 4.511935 1.942671 2.317198 2.870993 18 S 4.822814 4.409653 2.955372 3.640407 2.305510 19 O 6.212371 5.621585 4.018223 4.681534 2.978820 16 17 18 19 16 H 0.000000 17 O 3.723144 0.000000 18 S 2.785511 1.471443 0.000000 19 O 3.108349 2.614460 1.429664 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 -0.571847 -0.377212 1.729203 2 6 0 1.051307 0.913736 0.359964 3 6 0 1.560122 -0.376278 -0.179606 4 6 0 -0.121664 -1.599590 1.184227 5 1 0 1.313326 3.021572 0.576469 6 1 0 -1.305594 -0.389950 2.537814 7 6 0 1.675123 2.086906 0.176027 8 6 0 2.732439 -0.513888 -0.813595 9 1 0 -0.515427 -2.540326 1.555889 10 1 0 3.089520 -1.454678 -1.208047 11 1 0 3.420075 0.303434 -0.981157 12 1 0 2.595960 2.194876 -0.376509 13 6 0 0.679153 -1.553811 0.050800 14 1 0 0.883210 -2.452308 -0.534424 15 6 0 -0.205457 0.821027 1.132035 16 1 0 -0.622759 1.761270 1.497619 17 8 0 -0.650864 -0.836033 -1.169782 18 16 0 -1.398419 0.372898 -0.789266 19 8 0 -2.758969 0.484084 -0.364433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5595002 0.9423243 0.8590185 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 347.7806504267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.006867 0.001769 0.003221 Ang= 0.89 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) = 0.644111614309E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0002 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 0.000004822 -0.000073086 0.000002745 2 6 -0.000037243 -0.000016536 0.000011391 3 6 0.000078528 0.000019603 0.000058174 4 6 -0.000103246 0.000015240 0.000061844 5 1 0.000000495 -0.000001620 -0.000000266 6 1 -0.000000602 -0.000001590 0.000001554 7 6 0.000012082 0.000003805 -0.000001786 8 6 -0.000011751 0.000007886 -0.000022486 9 1 0.000000781 -0.000001678 0.000002913 10 1 0.000000564 -0.000000342 0.000000511 11 1 -0.000001150 0.000001193 -0.000002574 12 1 -0.000003456 0.000000603 -0.000000197 13 6 -0.000014216 0.000069951 -0.000118032 14 1 0.000043371 -0.000012416 0.000016304 15 6 0.000055781 0.000048649 -0.000085196 16 1 -0.000010286 -0.000014349 -0.000022432 17 8 -0.000000022 -0.000156884 -0.000048905 18 16 0.000047762 0.000105986 0.000198571 19 8 -0.000062216 0.000005583 -0.000052133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198571 RMS 0.000052008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217400 RMS 0.000043953 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 --- -0.05416 0.00204 0.01015 0.01076 0.01339 Eigenvalues --- 0.01701 0.01829 0.01935 0.01980 0.02128 Eigenvalues --- 0.02526 0.02873 0.03981 0.04419 0.04541 Eigenvalues --- 0.05508 0.06829 0.07957 0.08528 0.08589 Eigenvalues --- 0.09024 0.10204 0.10497 0.10696 0.10807 Eigenvalues --- 0.10939 0.13787 0.14344 0.14873 0.15548 Eigenvalues --- 0.17973 0.20238 0.26003 0.26348 0.26852 Eigenvalues --- 0.26932 0.27266 0.27942 0.27961 0.28094 Eigenvalues --- 0.32923 0.37024 0.37982 0.39141 0.45942 Eigenvalues --- 0.49671 0.57263 0.60655 0.72596 0.75569 Eigenvalues --- 0.77076 Eigenvectors required to have negative eigenvalues: R16 D17 D5 D31 D19 1 0.77301 -0.20938 0.20205 -0.19052 -0.18203 R18 D25 D7 D34 D28 1 -0.16723 0.16709 0.15888 -0.13914 0.13165 RFO step: Lambda0=2.900517108D-07 Lambda=-1.34153887D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00247073 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66838 -0.00005 0.00000 0.00009 0.00009 2.66847 R2 2.06353 0.00000 0.00000 -0.00001 -0.00001 2.06352 R3 2.62300 0.00007 0.00000 -0.00004 -0.00004 2.62296 R4 2.81193 -0.00004 0.00000 -0.00007 -0.00007 2.81185 R5 2.53485 0.00001 0.00000 0.00001 0.00001 2.53486 R6 2.79280 -0.00005 0.00000 -0.00009 -0.00009 2.79270 R7 2.53196 0.00000 0.00000 0.00003 0.00003 2.53199 R8 2.81295 0.00004 0.00000 -0.00002 -0.00002 2.81293 R9 2.05117 0.00000 0.00000 0.00001 0.00001 2.05118 R10 2.62397 0.00006 0.00000 -0.00007 -0.00007 2.62390 R11 2.03955 0.00000 0.00000 0.00001 0.00001 2.03955 R12 2.03959 0.00000 0.00000 -0.00001 -0.00001 2.03958 R13 2.04247 0.00000 0.00000 0.00001 0.00001 2.04248 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.06268 0.00001 0.00000 0.00003 0.00003 2.06271 R16 3.67112 -0.00007 0.00000 0.00199 0.00199 3.67311 R17 2.06305 -0.00002 0.00000 -0.00002 -0.00002 2.06303 R18 2.78062 0.00014 0.00000 0.00004 0.00004 2.78066 R19 2.70167 0.00004 0.00000 0.00004 0.00004 2.70171 A1 2.08280 0.00000 0.00000 -0.00001 -0.00001 2.08279 A2 2.09106 0.00000 0.00000 -0.00006 -0.00006 2.09100 A3 2.10137 0.00000 0.00000 0.00007 0.00007 2.10144 A4 2.15254 0.00000 0.00000 -0.00001 -0.00001 2.15253 A5 2.01068 -0.00001 0.00000 0.00005 0.00005 2.01073 A6 2.11996 0.00001 0.00000 -0.00004 -0.00004 2.11992 A7 2.16495 0.00000 0.00000 -0.00006 -0.00006 2.16489 A8 2.01230 -0.00001 0.00000 0.00007 0.00007 2.01237 A9 2.10578 0.00001 0.00000 0.00001 0.00001 2.10579 A10 2.09725 0.00002 0.00000 -0.00001 -0.00001 2.09724 A11 2.06050 -0.00005 0.00000 0.00001 0.00001 2.06052 A12 2.11448 0.00003 0.00000 0.00000 0.00000 2.11448 A13 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A14 2.15852 0.00000 0.00000 0.00001 0.00001 2.15853 A15 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A16 2.15454 0.00000 0.00000 -0.00001 -0.00001 2.15453 A17 2.15577 0.00000 0.00000 0.00001 0.00001 2.15578 A18 1.97287 0.00000 0.00000 0.00000 0.00000 1.97288 A19 2.08720 0.00004 0.00000 0.00053 0.00053 2.08772 A20 2.04602 -0.00004 0.00000 -0.00034 -0.00034 2.04568 A21 1.58645 0.00003 0.00000 0.00024 0.00024 1.58669 A22 2.11569 0.00001 0.00000 -0.00010 -0.00010 2.11558 A23 1.70136 -0.00012 0.00000 -0.00110 -0.00110 1.70026 A24 1.66621 0.00008 0.00000 0.00062 0.00062 1.66683 A25 2.09830 0.00003 0.00000 -0.00001 -0.00001 2.09830 A26 2.09269 -0.00002 0.00000 0.00005 0.00005 2.09274 A27 2.03305 -0.00001 0.00000 0.00005 0.00005 2.03310 A28 2.08163 -0.00022 0.00000 -0.00087 -0.00087 2.08076 A29 2.24493 -0.00002 0.00000 -0.00005 -0.00005 2.24489 D1 0.01802 0.00000 0.00000 -0.00030 -0.00030 0.01772 D2 3.00295 -0.00001 0.00000 -0.00026 -0.00026 3.00269 D3 -2.98894 0.00000 0.00000 -0.00026 -0.00026 -2.98920 D4 -0.00401 0.00000 0.00000 -0.00022 -0.00022 -0.00423 D5 -0.46933 -0.00001 0.00000 -0.00009 -0.00009 -0.46942 D6 3.04754 -0.00002 0.00000 -0.00041 -0.00041 3.04713 D7 2.80835 0.00000 0.00000 -0.00004 -0.00004 2.80831 D8 0.04203 -0.00001 0.00000 -0.00037 -0.00037 0.04167 D9 0.08927 -0.00003 0.00000 -0.00443 -0.00443 0.08483 D10 -3.07131 0.00000 0.00000 -0.00317 -0.00317 -3.07448 D11 -3.04741 -0.00005 0.00000 -0.00403 -0.00403 -3.05144 D12 0.07519 -0.00002 0.00000 -0.00277 -0.00277 0.07243 D13 -3.12875 -0.00001 0.00000 0.00000 0.00000 -3.12875 D14 -0.00046 -0.00001 0.00000 0.00003 0.00003 -0.00043 D15 0.00763 0.00001 0.00000 -0.00043 -0.00043 0.00720 D16 3.13592 0.00001 0.00000 -0.00040 -0.00040 3.13552 D17 0.41167 0.00002 0.00000 0.00168 0.00168 0.41336 D18 -3.09283 0.00002 0.00000 0.00200 0.00200 -3.09083 D19 -2.72511 0.00000 0.00000 0.00208 0.00208 -2.72302 D20 0.05358 0.00000 0.00000 0.00240 0.00240 0.05598 D21 -3.13369 0.00001 0.00000 0.00041 0.00041 -3.13328 D22 0.01096 0.00001 0.00000 0.00049 0.00049 0.01144 D23 0.02786 -0.00002 0.00000 -0.00092 -0.00092 0.02694 D24 -3.11068 -0.00002 0.00000 -0.00084 -0.00084 -3.11152 D25 -0.53688 0.00000 0.00000 0.00254 0.00254 -0.53435 D26 2.87947 -0.00001 0.00000 0.00226 0.00226 2.88173 D27 1.19321 -0.00011 0.00000 0.00146 0.00146 1.19467 D28 2.58642 0.00003 0.00000 0.00375 0.00375 2.59017 D29 -0.28041 0.00002 0.00000 0.00348 0.00348 -0.27694 D30 -1.96667 -0.00008 0.00000 0.00268 0.00268 -1.96399 D31 0.51297 0.00000 0.00000 -0.00098 -0.00098 0.51199 D32 -2.91461 0.00000 0.00000 -0.00073 -0.00073 -2.91534 D33 -1.15067 0.00002 0.00000 -0.00072 -0.00072 -1.15139 D34 -2.78691 -0.00001 0.00000 -0.00094 -0.00094 -2.78785 D35 0.06870 -0.00001 0.00000 -0.00068 -0.00068 0.06801 D36 1.83264 0.00001 0.00000 -0.00067 -0.00067 1.83196 D37 -1.19899 -0.00005 0.00000 0.00214 0.00214 -1.19685 D38 0.89553 -0.00001 0.00000 0.00260 0.00260 0.89814 D39 3.03407 -0.00001 0.00000 0.00241 0.00241 3.03649 D40 -1.85086 -0.00015 0.00000 -0.00522 -0.00522 -1.85608 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008673 0.001800 NO RMS Displacement 0.002471 0.001200 NO Predicted change in Energy=-5.257394D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.162116 -1.316514 -0.013489 2 6 0 -0.580095 0.035234 -1.372035 3 6 0 -0.063977 -1.231346 -1.958081 4 6 0 -1.704475 -2.516595 -0.600324 5 1 0 -0.341287 2.138985 -1.096880 6 1 0 -2.881887 -1.362432 0.806394 7 6 0 0.025661 1.221468 -1.530895 8 6 0 1.097045 -1.333525 -2.619017 9 1 0 -2.078804 -3.472922 -0.248907 10 1 0 1.459316 -2.257334 -3.047426 11 1 0 1.769514 -0.501725 -2.776597 12 1 0 0.935755 1.357927 -2.094806 13 6 0 -0.923856 -2.427596 -1.745167 14 1 0 -0.716961 -3.306509 -2.358490 15 6 0 -1.822278 -0.096919 -0.582406 16 1 0 -2.246429 0.826671 -0.183780 17 8 0 -2.286814 -1.695779 -2.921969 18 16 0 -3.042040 -0.507397 -2.494665 19 8 0 -4.397141 -0.424762 -2.046479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.485087 0.000000 3 C 2.861971 1.487969 0.000000 4 C 1.412093 2.893371 2.487288 0.000000 5 H 4.053347 2.135066 3.489656 4.876399 0.000000 6 H 1.091965 3.463708 3.949699 2.167314 4.726206 7 C 3.678347 1.341390 2.491349 4.222848 1.079286 8 C 4.172673 2.498252 1.339869 3.650108 4.055124 9 H 2.170820 3.976771 3.464890 1.085439 5.935615 10 H 4.817125 3.495998 2.135356 4.008129 5.135604 11 H 4.874049 2.789584 2.136353 4.567763 3.774955 12 H 4.591439 2.137689 2.778937 4.920996 1.799096 13 C 2.401354 2.514544 1.488536 1.388506 4.649013 14 H 3.398174 3.486986 2.212016 2.165709 5.602338 15 C 1.388009 1.477836 2.504202 2.422608 2.730802 16 H 2.151592 2.194309 3.485208 3.412426 2.487063 17 O 2.935753 2.882983 2.466938 2.530393 4.671342 18 S 2.754119 2.759696 3.111412 3.068303 4.031279 19 O 3.150176 3.903372 4.408481 3.703726 4.891267 6 7 8 9 10 6 H 0.000000 7 C 4.537984 0.000000 8 C 5.250351 2.976552 0.000000 9 H 2.492543 5.301845 4.503383 0.000000 10 H 5.873571 4.056759 1.080832 4.672008 0.000000 11 H 5.934153 2.749944 1.081173 5.479669 1.803256 12 H 5.512867 1.079300 2.746766 5.985984 3.775144 13 C 3.388056 3.776660 2.458587 2.159954 2.721099 14 H 4.299167 4.662507 2.692797 2.516476 2.512286 15 C 2.157096 2.460214 3.768213 3.402121 4.638166 16 H 2.485242 2.670763 4.666439 4.303353 5.607505 17 O 3.790240 3.974035 3.416652 3.216639 3.790063 18 S 3.413755 3.650838 4.222556 3.842602 4.861074 19 O 3.363645 4.747323 5.598191 4.230513 6.217581 11 12 13 14 15 11 H 0.000000 12 H 2.149023 0.000000 13 C 3.468007 4.232090 0.000000 14 H 3.771496 4.955598 1.091540 0.000000 15 C 4.228393 3.465642 2.755219 3.831145 0.000000 16 H 4.961364 3.749739 3.844137 4.914450 1.091708 17 O 4.230921 4.516001 1.943727 2.318706 2.871533 18 S 4.819810 4.411595 2.955608 3.641369 2.305004 19 O 6.210204 5.623175 4.020677 4.684607 2.980086 16 17 18 19 16 H 0.000000 17 O 3.723180 0.000000 18 S 2.784408 1.471464 0.000000 19 O 3.108263 2.614469 1.429685 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 -0.571843 -0.374480 1.729943 2 6 0 1.052095 0.913854 0.359294 3 6 0 1.559891 -0.376775 -0.179660 4 6 0 -0.121546 -1.597865 1.187202 5 1 0 1.316268 3.021439 0.575648 6 1 0 -1.305963 -0.385789 2.538230 7 6 0 1.677349 2.086310 0.175632 8 6 0 2.730346 -0.514783 -0.817027 9 1 0 -0.515400 -2.537938 1.560458 10 1 0 3.086567 -1.455967 -1.211334 11 1 0 3.417208 0.302551 -0.987677 12 1 0 2.598709 2.193187 -0.376239 13 6 0 0.679518 -1.554113 0.053918 14 1 0 0.884170 -2.453845 -0.529227 15 6 0 -0.205029 0.822650 1.130862 16 1 0 -0.622613 1.763571 1.494338 17 8 0 -0.652738 -0.839309 -1.167649 18 16 0 -1.398016 0.371686 -0.789153 19 8 0 -2.759184 0.486437 -0.367192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588068 0.9421648 0.8590052 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 347.7620088324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000629 -0.000128 0.000206 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) = 0.644063026465E-02 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 1.0002 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 -0.000006344 -0.000025136 0.000003731 2 6 0.000006204 -0.000007703 0.000003574 3 6 -0.000015005 0.000000114 -0.000006478 4 6 -0.000016863 0.000006575 0.000005875 5 1 0.000000068 0.000000449 -0.000000009 6 1 0.000002212 0.000000010 0.000002803 7 6 -0.000006063 0.000004769 -0.000003583 8 6 0.000003685 -0.000004166 0.000001987 9 1 0.000001344 -0.000000726 0.000002844 10 1 0.000000081 0.000000180 -0.000000517 11 1 0.000001051 0.000000144 -0.000000324 12 1 0.000000566 0.000000973 -0.000000900 13 6 0.000020650 0.000001901 -0.000004879 14 1 0.000002615 -0.000001576 0.000002890 15 6 0.000000971 0.000015948 -0.000005174 16 1 0.000002612 0.000002751 0.000006989 17 8 0.000006777 -0.000011782 -0.000006647 18 16 -0.000008641 0.000017058 -0.000006849 19 8 0.000004082 0.000000216 0.000004667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025136 RMS 0.000007323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016469 RMS 0.000005248 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 --- -0.05199 0.00219 0.01009 0.01131 0.01252 Eigenvalues --- 0.01703 0.01825 0.01932 0.01979 0.02115 Eigenvalues --- 0.02424 0.02869 0.03965 0.04419 0.04542 Eigenvalues --- 0.05583 0.06813 0.07980 0.08528 0.08588 Eigenvalues --- 0.08935 0.10205 0.10497 0.10694 0.10807 Eigenvalues --- 0.10939 0.13792 0.14420 0.14873 0.15557 Eigenvalues --- 0.17986 0.20743 0.26003 0.26357 0.26852 Eigenvalues --- 0.26932 0.27265 0.27943 0.27964 0.28095 Eigenvalues --- 0.33028 0.37034 0.38008 0.39150 0.45938 Eigenvalues --- 0.49678 0.57267 0.60683 0.72597 0.75569 Eigenvalues --- 0.77083 Eigenvectors required to have negative eigenvalues: R16 D5 D17 D31 D19 1 0.78039 0.20136 -0.19959 -0.18002 -0.16950 D25 R18 D7 R1 D34 1 0.16573 -0.16520 0.16075 0.12968 -0.12898 RFO step: Lambda0=1.981383148D-10 Lambda=-2.49429593D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046020 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66847 -0.00001 0.00000 -0.00004 -0.00004 2.66843 R2 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R3 2.62296 0.00002 0.00000 0.00004 0.00004 2.62299 R4 2.81185 0.00001 0.00000 0.00000 0.00000 2.81185 R5 2.53486 0.00000 0.00000 0.00001 0.00001 2.53487 R6 2.79270 0.00001 0.00000 0.00000 0.00000 2.79271 R7 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R8 2.81293 -0.00001 0.00000 -0.00001 -0.00001 2.81291 R9 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R10 2.62390 0.00002 0.00000 0.00003 0.00003 2.62393 R11 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R12 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R13 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R16 3.67311 0.00001 0.00000 -0.00016 -0.00016 3.67295 R17 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R18 2.78066 0.00002 0.00000 0.00005 0.00005 2.78071 R19 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 A1 2.08279 0.00000 0.00000 0.00002 0.00002 2.08281 A2 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A3 2.10144 0.00000 0.00000 -0.00002 -0.00002 2.10142 A4 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A5 2.01073 0.00000 0.00000 0.00000 0.00000 2.01073 A6 2.11992 -0.00001 0.00000 -0.00001 -0.00001 2.11990 A7 2.16489 0.00000 0.00000 0.00002 0.00002 2.16491 A8 2.01237 0.00000 0.00000 -0.00001 -0.00001 2.01236 A9 2.10579 0.00000 0.00000 -0.00001 -0.00001 2.10577 A10 2.09724 0.00000 0.00000 0.00001 0.00001 2.09724 A11 2.06052 0.00001 0.00000 0.00001 0.00001 2.06053 A12 2.11448 0.00000 0.00000 0.00000 0.00000 2.11448 A13 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A14 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A15 1.97068 0.00000 0.00000 -0.00001 -0.00001 1.97068 A16 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A17 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A18 1.97288 0.00000 0.00000 0.00000 0.00000 1.97287 A19 2.08772 0.00000 0.00000 -0.00003 -0.00003 2.08770 A20 2.04568 0.00000 0.00000 0.00002 0.00002 2.04570 A21 1.58669 -0.00001 0.00000 -0.00003 -0.00003 1.58666 A22 2.11558 0.00000 0.00000 -0.00003 -0.00003 2.11555 A23 1.70026 0.00001 0.00000 0.00006 0.00006 1.70032 A24 1.66683 0.00000 0.00000 0.00011 0.00011 1.66694 A25 2.09830 0.00000 0.00000 0.00005 0.00005 2.09835 A26 2.09274 0.00000 0.00000 -0.00005 -0.00005 2.09269 A27 2.03310 0.00000 0.00000 -0.00001 -0.00001 2.03309 A28 2.08076 0.00000 0.00000 0.00005 0.00005 2.08081 A29 2.24489 0.00000 0.00000 -0.00001 -0.00001 2.24487 D1 0.01772 0.00000 0.00000 0.00014 0.00014 0.01785 D2 3.00269 0.00001 0.00000 0.00024 0.00024 3.00293 D3 -2.98920 0.00000 0.00000 0.00006 0.00006 -2.98914 D4 -0.00423 0.00000 0.00000 0.00016 0.00016 -0.00407 D5 -0.46942 0.00000 0.00000 0.00009 0.00009 -0.46933 D6 3.04713 0.00000 0.00000 0.00012 0.00012 3.04724 D7 2.80831 0.00000 0.00000 0.00001 0.00001 2.80832 D8 0.04167 0.00000 0.00000 0.00004 0.00004 0.04170 D9 0.08483 0.00001 0.00000 0.00085 0.00085 0.08568 D10 -3.07448 0.00000 0.00000 0.00075 0.00075 -3.07374 D11 -3.05144 0.00001 0.00000 0.00064 0.00064 -3.05079 D12 0.07243 0.00000 0.00000 0.00054 0.00054 0.07297 D13 -3.12875 0.00000 0.00000 -0.00006 -0.00006 -3.12881 D14 -0.00043 0.00000 0.00000 -0.00007 -0.00007 -0.00050 D15 0.00720 0.00000 0.00000 0.00016 0.00016 0.00735 D16 3.13552 0.00000 0.00000 0.00015 0.00015 3.13566 D17 0.41336 0.00000 0.00000 -0.00045 -0.00045 0.41290 D18 -3.09083 0.00000 0.00000 -0.00049 -0.00049 -3.09131 D19 -2.72302 0.00000 0.00000 -0.00065 -0.00065 -2.72368 D20 0.05598 0.00000 0.00000 -0.00069 -0.00069 0.05529 D21 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 D22 0.01144 0.00000 0.00000 0.00000 0.00000 0.01144 D23 0.02694 0.00000 0.00000 0.00010 0.00010 0.02704 D24 -3.11152 0.00000 0.00000 0.00010 0.00010 -3.11142 D25 -0.53435 0.00000 0.00000 -0.00032 -0.00032 -0.53467 D26 2.88173 0.00000 0.00000 -0.00017 -0.00017 2.88156 D27 1.19467 0.00001 0.00000 -0.00028 -0.00028 1.19439 D28 2.59017 0.00000 0.00000 -0.00042 -0.00042 2.58975 D29 -0.27694 0.00000 0.00000 -0.00027 -0.00027 -0.27720 D30 -1.96399 0.00001 0.00000 -0.00037 -0.00037 -1.96437 D31 0.51199 0.00000 0.00000 -0.00005 -0.00005 0.51194 D32 -2.91534 0.00000 0.00000 -0.00020 -0.00020 -2.91553 D33 -1.15139 0.00000 0.00000 -0.00004 -0.00004 -1.15143 D34 -2.78785 0.00000 0.00000 0.00006 0.00006 -2.78779 D35 0.06801 0.00000 0.00000 -0.00009 -0.00009 0.06792 D36 1.83196 0.00001 0.00000 0.00006 0.00006 1.83202 D37 -1.19685 0.00001 0.00000 -0.00011 -0.00011 -1.19696 D38 0.89814 0.00001 0.00000 -0.00014 -0.00014 0.89800 D39 3.03649 0.00001 0.00000 -0.00014 -0.00014 3.03635 D40 -1.85608 0.00001 0.00000 0.00029 0.00029 -1.85579 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001568 0.001800 YES RMS Displacement 0.000460 0.001200 YES Predicted change in Energy=-1.237241D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4121 -DE/DX = 0.0 ! ! R2 R(1,6) 1.092 -DE/DX = 0.0 ! ! R3 R(1,15) 1.388 -DE/DX = 0.0 ! ! R4 R(2,3) 1.488 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3414 -DE/DX = 0.0 ! ! R6 R(2,15) 1.4778 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3399 -DE/DX = 0.0 ! ! R8 R(3,13) 1.4885 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0854 -DE/DX = 0.0 ! ! R10 R(4,13) 1.3885 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0793 -DE/DX = 0.0 ! ! R12 R(7,12) 1.0793 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0808 -DE/DX = 0.0 ! ! R14 R(8,11) 1.0812 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0915 -DE/DX = 0.0 ! ! R16 R(13,17) 1.9437 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0917 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(4,1,6) 119.335 -DE/DX = 0.0 ! ! A2 A(4,1,15) 119.8054 -DE/DX = 0.0 ! ! A3 A(6,1,15) 120.4035 -DE/DX = 0.0 ! ! A4 A(3,2,7) 123.3309 -DE/DX = 0.0 ! ! A5 A(3,2,15) 115.2061 -DE/DX = 0.0 ! ! A6 A(7,2,15) 121.4623 -DE/DX = 0.0 ! ! A7 A(2,3,8) 124.0391 -DE/DX = 0.0 ! ! A8 A(2,3,13) 115.3005 -DE/DX = 0.0 ! ! A9 A(8,3,13) 120.6526 -DE/DX = 0.0 ! ! A10 A(1,4,9) 120.1628 -DE/DX = 0.0 ! ! A11 A(1,4,13) 118.0589 -DE/DX = 0.0 ! ! A12 A(9,4,13) 121.151 -DE/DX = 0.0 ! ! A13 A(2,7,5) 123.4098 -DE/DX = 0.0 ! ! A14 A(2,7,12) 123.6746 -DE/DX = 0.0 ! ! A15 A(5,7,12) 112.9117 -DE/DX = 0.0 ! ! A16 A(3,8,10) 123.4454 -DE/DX = 0.0 ! ! A17 A(3,8,11) 123.5169 -DE/DX = 0.0 ! ! A18 A(10,8,11) 113.0375 -DE/DX = 0.0 ! ! A19 A(3,13,4) 119.6177 -DE/DX = 0.0 ! ! A20 A(3,13,14) 117.2086 -DE/DX = 0.0 ! ! A21 A(3,13,17) 90.9107 -DE/DX = 0.0 ! ! A22 A(4,13,14) 121.214 -DE/DX = 0.0 ! ! A23 A(4,13,17) 97.4178 -DE/DX = 0.0 ! ! A24 A(14,13,17) 95.5022 -DE/DX = 0.0 ! ! A25 A(1,15,2) 120.2235 -DE/DX = 0.0 ! ! A26 A(1,15,16) 119.9052 -DE/DX = 0.0 ! ! A27 A(2,15,16) 116.4883 -DE/DX = 0.0 ! ! A28 A(13,17,18) 119.219 -DE/DX = 0.0 ! ! A29 A(17,18,19) 128.6226 -DE/DX = 0.0 ! ! D1 D(6,1,4,9) 1.0152 -DE/DX = 0.0 ! ! D2 D(6,1,4,13) 172.0416 -DE/DX = 0.0 ! ! D3 D(15,1,4,9) -171.2685 -DE/DX = 0.0 ! ! D4 D(15,1,4,13) -0.2421 -DE/DX = 0.0 ! ! D5 D(4,1,15,2) -26.8956 -DE/DX = 0.0 ! ! D6 D(4,1,15,16) 174.5875 -DE/DX = 0.0 ! ! D7 D(6,1,15,2) 160.9043 -DE/DX = 0.0 ! ! D8 D(6,1,15,16) 2.3874 -DE/DX = 0.0 ! ! D9 D(7,2,3,8) 4.8606 -DE/DX = 0.0 ! ! D10 D(7,2,3,13) -176.1549 -DE/DX = 0.0 ! ! D11 D(15,2,3,8) -174.8345 -DE/DX = 0.0 ! ! D12 D(15,2,3,13) 4.1499 -DE/DX = 0.0 ! ! D13 D(3,2,7,5) -179.2643 -DE/DX = 0.0 ! ! D14 D(3,2,7,12) -0.0248 -DE/DX = 0.0 ! ! D15 D(15,2,7,5) 0.4123 -DE/DX = 0.0 ! ! D16 D(15,2,7,12) 179.6518 -DE/DX = 0.0 ! ! D17 D(3,2,15,1) 23.6836 -DE/DX = 0.0 ! ! D18 D(3,2,15,16) -177.0914 -DE/DX = 0.0 ! ! D19 D(7,2,15,1) -156.0178 -DE/DX = 0.0 ! ! D20 D(7,2,15,16) 3.2072 -DE/DX = 0.0 ! ! D21 D(2,3,8,10) -179.5239 -DE/DX = 0.0 ! ! D22 D(2,3,8,11) 0.6555 -DE/DX = 0.0 ! ! D23 D(13,3,8,10) 1.5434 -DE/DX = 0.0 ! ! D24 D(13,3,8,11) -178.2772 -DE/DX = 0.0 ! ! D25 D(2,3,13,4) -30.6158 -DE/DX = 0.0 ! ! D26 D(2,3,13,14) 165.1109 -DE/DX = 0.0 ! ! D27 D(2,3,13,17) 68.4496 -DE/DX = 0.0 ! ! D28 D(8,3,13,4) 148.406 -DE/DX = 0.0 ! ! D29 D(8,3,13,14) -15.8673 -DE/DX = 0.0 ! ! D30 D(8,3,13,17) -112.5286 -DE/DX = 0.0 ! ! D31 D(1,4,13,3) 29.3347 -DE/DX = 0.0 ! ! D32 D(1,4,13,14) -167.0365 -DE/DX = 0.0 ! ! D33 D(1,4,13,17) -65.9698 -DE/DX = 0.0 ! ! D34 D(9,4,13,3) -159.7318 -DE/DX = 0.0 ! ! D35 D(9,4,13,14) 3.897 -DE/DX = 0.0 ! ! D36 D(9,4,13,17) 104.9636 -DE/DX = 0.0 ! ! D37 D(3,13,17,18) -68.5745 -DE/DX = 0.0 ! ! D38 D(4,13,17,18) 51.4595 -DE/DX = 0.0 ! ! D39 D(14,13,17,18) 173.9779 -DE/DX = 0.0 ! ! D40 D(13,17,18,19) -106.3456 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.162116 -1.316514 -0.013489 2 6 0 -0.580095 0.035234 -1.372035 3 6 0 -0.063977 -1.231346 -1.958081 4 6 0 -1.704475 -2.516595 -0.600324 5 1 0 -0.341287 2.138985 -1.096880 6 1 0 -2.881887 -1.362432 0.806394 7 6 0 0.025661 1.221468 -1.530895 8 6 0 1.097045 -1.333525 -2.619017 9 1 0 -2.078804 -3.472922 -0.248907 10 1 0 1.459316 -2.257334 -3.047426 11 1 0 1.769514 -0.501725 -2.776597 12 1 0 0.935755 1.357927 -2.094806 13 6 0 -0.923856 -2.427596 -1.745167 14 1 0 -0.716961 -3.306509 -2.358490 15 6 0 -1.822278 -0.096919 -0.582406 16 1 0 -2.246429 0.826671 -0.183780 17 8 0 -2.286814 -1.695779 -2.921969 18 16 0 -3.042040 -0.507397 -2.494665 19 8 0 -4.397141 -0.424762 -2.046479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.485087 0.000000 3 C 2.861971 1.487969 0.000000 4 C 1.412093 2.893371 2.487288 0.000000 5 H 4.053347 2.135066 3.489656 4.876399 0.000000 6 H 1.091965 3.463708 3.949699 2.167314 4.726206 7 C 3.678347 1.341390 2.491349 4.222848 1.079286 8 C 4.172673 2.498252 1.339869 3.650108 4.055124 9 H 2.170820 3.976771 3.464890 1.085439 5.935615 10 H 4.817125 3.495998 2.135356 4.008129 5.135604 11 H 4.874049 2.789584 2.136353 4.567763 3.774955 12 H 4.591439 2.137689 2.778937 4.920996 1.799096 13 C 2.401354 2.514544 1.488536 1.388506 4.649013 14 H 3.398174 3.486986 2.212016 2.165709 5.602338 15 C 1.388009 1.477836 2.504202 2.422608 2.730802 16 H 2.151592 2.194309 3.485208 3.412426 2.487063 17 O 2.935753 2.882983 2.466938 2.530393 4.671342 18 S 2.754119 2.759696 3.111412 3.068303 4.031279 19 O 3.150176 3.903372 4.408481 3.703726 4.891267 6 7 8 9 10 6 H 0.000000 7 C 4.537984 0.000000 8 C 5.250351 2.976552 0.000000 9 H 2.492543 5.301845 4.503383 0.000000 10 H 5.873571 4.056759 1.080832 4.672008 0.000000 11 H 5.934153 2.749944 1.081173 5.479669 1.803256 12 H 5.512867 1.079300 2.746766 5.985984 3.775144 13 C 3.388056 3.776660 2.458587 2.159954 2.721099 14 H 4.299167 4.662507 2.692797 2.516476 2.512286 15 C 2.157096 2.460214 3.768213 3.402121 4.638166 16 H 2.485242 2.670763 4.666439 4.303353 5.607505 17 O 3.790240 3.974035 3.416652 3.216639 3.790063 18 S 3.413755 3.650838 4.222556 3.842602 4.861074 19 O 3.363645 4.747323 5.598191 4.230513 6.217581 11 12 13 14 15 11 H 0.000000 12 H 2.149023 0.000000 13 C 3.468007 4.232090 0.000000 14 H 3.771496 4.955598 1.091540 0.000000 15 C 4.228393 3.465642 2.755219 3.831145 0.000000 16 H 4.961364 3.749739 3.844137 4.914450 1.091708 17 O 4.230921 4.516001 1.943727 2.318706 2.871533 18 S 4.819810 4.411595 2.955608 3.641369 2.305004 19 O 6.210204 5.623175 4.020677 4.684607 2.980086 16 17 18 19 16 H 0.000000 17 O 3.723180 0.000000 18 S 2.784408 1.471464 0.000000 19 O 3.108263 2.614469 1.429685 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 -0.571843 -0.374480 1.729943 2 6 0 1.052095 0.913854 0.359294 3 6 0 1.559891 -0.376775 -0.179660 4 6 0 -0.121546 -1.597865 1.187202 5 1 0 1.316268 3.021439 0.575648 6 1 0 -1.305963 -0.385789 2.538230 7 6 0 1.677349 2.086310 0.175632 8 6 0 2.730346 -0.514783 -0.817027 9 1 0 -0.515400 -2.537938 1.560458 10 1 0 3.086567 -1.455967 -1.211334 11 1 0 3.417208 0.302551 -0.987677 12 1 0 2.598709 2.193187 -0.376239 13 6 0 0.679518 -1.554113 0.053918 14 1 0 0.884170 -2.453845 -0.529227 15 6 0 -0.205029 0.822650 1.130862 16 1 0 -0.622613 1.763571 1.494338 17 8 0 -0.652738 -0.839309 -1.167649 18 16 0 -1.398016 0.371686 -0.789153 19 8 0 -2.759184 0.486437 -0.367192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588068 0.9421648 0.8590052 ********************************************************************** 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 -- -1.17074 -1.10936 -1.07010 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44430 -0.43759 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996884 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.900580 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008086 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353736 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.838674 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853435 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.400744 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.327583 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.827422 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841806 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839673 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838106 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.877170 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854862 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.349647 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.828592 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624148 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.810154 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.628696 Mulliken charges: 1 1 C 0.003116 2 C 0.099420 3 C -0.008086 4 C -0.353736 5 H 0.161326 6 H 0.146565 7 C -0.400744 8 C -0.327583 9 H 0.172578 10 H 0.158194 11 H 0.160327 12 H 0.161894 13 C 0.122830 14 H 0.145138 15 C -0.349647 16 H 0.171408 17 O -0.624148 18 S 1.189846 19 O -0.628696 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149680 2 C 0.099420 3 C -0.008086 4 C -0.181158 7 C -0.077524 8 C -0.009062 13 C 0.267969 15 C -0.178240 17 O -0.624148 18 S 1.189846 19 O -0.628696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4728 Y= 0.3383 Z= 0.0807 Tot= 2.4971 N-N= 3.477620088324D+02 E-N=-6.237515946373D+02 KE=-3.449012856773D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C8H8O2S1|LB3714|17-Mar-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.1621157958,-1.3165135414,-0 .0134892192|C,-0.5800946084,0.0352336836,-1.3720352179|C,-0.0639767168 ,-1.2313460974,-1.9580808528|C,-1.7044746289,-2.5165947493,-0.60032449 22|H,-0.3412871317,2.1389848338,-1.0968796475|H,-2.8818874319,-1.36243 22072,0.8063940382|C,0.0256609292,1.2214676615,-1.5308949609|C,1.09704 53383,-1.3335249938,-2.6190171458|H,-2.0788036928,-3.4729223126,-0.248 907322|H,1.4593163828,-2.2573340971,-3.0474263733|H,1.769514057,-0.501 725497,-2.7765967814|H,0.9357547429,1.3579266245,-2.0948062293|C,-0.92 38561781,-2.427596302,-1.7451668326|H,-0.7169608548,-3.306508784,-2.35 84903837|C,-1.8222781462,-0.0969185015,-0.5824063936|H,-2.246428672,0. 8266714913,-0.183779778|O,-2.2868143157,-1.6957789567,-2.9219688823|S, -3.0420402596,-0.5073969298,-2.494665109|O,-4.3971413674,-0.4247618751 ,-2.0464794168||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=5 .987e-009|RMSF=7.323e-006|Dipole=0.9713335,0.1459737,0.0192869|PG=C01 [X(C8H8O2S1)]||@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 14:32:44 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_ts_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1621157958,-1.3165135414,-0.0134892192 C,0,-0.5800946084,0.0352336836,-1.3720352179 C,0,-0.0639767168,-1.2313460974,-1.9580808528 C,0,-1.7044746289,-2.5165947493,-0.6003244922 H,0,-0.3412871317,2.1389848338,-1.0968796475 H,0,-2.8818874319,-1.3624322072,0.8063940382 C,0,0.0256609292,1.2214676615,-1.5308949609 C,0,1.0970453383,-1.3335249938,-2.6190171458 H,0,-2.0788036928,-3.4729223126,-0.248907322 H,0,1.4593163828,-2.2573340971,-3.0474263733 H,0,1.769514057,-0.501725497,-2.7765967814 H,0,0.9357547429,1.3579266245,-2.0948062293 C,0,-0.9238561781,-2.427596302,-1.7451668326 H,0,-0.7169608548,-3.306508784,-2.3584903837 C,0,-1.8222781462,-0.0969185015,-0.5824063936 H,0,-2.246428672,0.8266714913,-0.183779778 O,0,-2.2868143157,-1.6957789567,-2.9219688823 S,0,-3.0420402596,-0.5073969298,-2.494665109 O,0,-4.3971413674,-0.4247618751,-2.0464794168 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4121 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.092 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.388 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.488 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3414 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.4778 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3399 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.4885 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0854 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.3885 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0793 calculate D2E/DX2 analytically ! ! R12 R(7,12) 1.0793 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0808 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0915 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.9437 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0917 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(4,1,6) 119.335 calculate D2E/DX2 analytically ! ! A2 A(4,1,15) 119.8054 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 120.4035 calculate D2E/DX2 analytically ! ! A4 A(3,2,7) 123.3309 calculate D2E/DX2 analytically ! ! A5 A(3,2,15) 115.2061 calculate D2E/DX2 analytically ! ! A6 A(7,2,15) 121.4623 calculate D2E/DX2 analytically ! ! A7 A(2,3,8) 124.0391 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 115.3005 calculate D2E/DX2 analytically ! ! A9 A(8,3,13) 120.6526 calculate D2E/DX2 analytically ! ! A10 A(1,4,9) 120.1628 calculate D2E/DX2 analytically ! ! A11 A(1,4,13) 118.0589 calculate D2E/DX2 analytically ! ! A12 A(9,4,13) 121.151 calculate D2E/DX2 analytically ! ! A13 A(2,7,5) 123.4098 calculate D2E/DX2 analytically ! ! A14 A(2,7,12) 123.6746 calculate D2E/DX2 analytically ! ! A15 A(5,7,12) 112.9117 calculate D2E/DX2 analytically ! ! A16 A(3,8,10) 123.4454 calculate D2E/DX2 analytically ! ! A17 A(3,8,11) 123.5169 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 113.0375 calculate D2E/DX2 analytically ! ! A19 A(3,13,4) 119.6177 calculate D2E/DX2 analytically ! ! A20 A(3,13,14) 117.2086 calculate D2E/DX2 analytically ! ! A21 A(3,13,17) 90.9107 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 121.214 calculate D2E/DX2 analytically ! ! A23 A(4,13,17) 97.4178 calculate D2E/DX2 analytically ! ! A24 A(14,13,17) 95.5022 calculate D2E/DX2 analytically ! ! A25 A(1,15,2) 120.2235 calculate D2E/DX2 analytically ! ! A26 A(1,15,16) 119.9052 calculate D2E/DX2 analytically ! ! A27 A(2,15,16) 116.4883 calculate D2E/DX2 analytically ! ! A28 A(13,17,18) 119.219 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 128.6226 calculate D2E/DX2 analytically ! ! D1 D(6,1,4,9) 1.0152 calculate D2E/DX2 analytically ! ! D2 D(6,1,4,13) 172.0416 calculate D2E/DX2 analytically ! ! D3 D(15,1,4,9) -171.2685 calculate D2E/DX2 analytically ! ! D4 D(15,1,4,13) -0.2421 calculate D2E/DX2 analytically ! ! D5 D(4,1,15,2) -26.8956 calculate D2E/DX2 analytically ! ! D6 D(4,1,15,16) 174.5875 calculate D2E/DX2 analytically ! ! D7 D(6,1,15,2) 160.9043 calculate D2E/DX2 analytically ! ! D8 D(6,1,15,16) 2.3874 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,8) 4.8606 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,13) -176.1549 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,8) -174.8345 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,13) 4.1499 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,5) -179.2643 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,12) -0.0248 calculate D2E/DX2 analytically ! ! D15 D(15,2,7,5) 0.4123 calculate D2E/DX2 analytically ! ! D16 D(15,2,7,12) 179.6518 calculate D2E/DX2 analytically ! ! D17 D(3,2,15,1) 23.6836 calculate D2E/DX2 analytically ! ! D18 D(3,2,15,16) -177.0914 calculate D2E/DX2 analytically ! ! D19 D(7,2,15,1) -156.0178 calculate D2E/DX2 analytically ! ! D20 D(7,2,15,16) 3.2072 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,10) -179.5239 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,11) 0.6555 calculate D2E/DX2 analytically ! ! D23 D(13,3,8,10) 1.5434 calculate D2E/DX2 analytically ! ! D24 D(13,3,8,11) -178.2772 calculate D2E/DX2 analytically ! ! D25 D(2,3,13,4) -30.6158 calculate D2E/DX2 analytically ! ! D26 D(2,3,13,14) 165.1109 calculate D2E/DX2 analytically ! ! D27 D(2,3,13,17) 68.4496 calculate D2E/DX2 analytically ! ! D28 D(8,3,13,4) 148.406 calculate D2E/DX2 analytically ! ! D29 D(8,3,13,14) -15.8673 calculate D2E/DX2 analytically ! ! D30 D(8,3,13,17) -112.5286 calculate D2E/DX2 analytically ! ! D31 D(1,4,13,3) 29.3347 calculate D2E/DX2 analytically ! ! D32 D(1,4,13,14) -167.0365 calculate D2E/DX2 analytically ! ! D33 D(1,4,13,17) -65.9698 calculate D2E/DX2 analytically ! ! D34 D(9,4,13,3) -159.7318 calculate D2E/DX2 analytically ! ! D35 D(9,4,13,14) 3.897 calculate D2E/DX2 analytically ! ! D36 D(9,4,13,17) 104.9636 calculate D2E/DX2 analytically ! ! D37 D(3,13,17,18) -68.5745 calculate D2E/DX2 analytically ! ! D38 D(4,13,17,18) 51.4595 calculate D2E/DX2 analytically ! ! D39 D(14,13,17,18) 173.9779 calculate D2E/DX2 analytically ! ! D40 D(13,17,18,19) -106.3456 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.162116 -1.316514 -0.013489 2 6 0 -0.580095 0.035234 -1.372035 3 6 0 -0.063977 -1.231346 -1.958081 4 6 0 -1.704475 -2.516595 -0.600324 5 1 0 -0.341287 2.138985 -1.096880 6 1 0 -2.881887 -1.362432 0.806394 7 6 0 0.025661 1.221468 -1.530895 8 6 0 1.097045 -1.333525 -2.619017 9 1 0 -2.078804 -3.472922 -0.248907 10 1 0 1.459316 -2.257334 -3.047426 11 1 0 1.769514 -0.501725 -2.776597 12 1 0 0.935755 1.357927 -2.094806 13 6 0 -0.923856 -2.427596 -1.745167 14 1 0 -0.716961 -3.306509 -2.358490 15 6 0 -1.822278 -0.096919 -0.582406 16 1 0 -2.246429 0.826671 -0.183780 17 8 0 -2.286814 -1.695779 -2.921969 18 16 0 -3.042040 -0.507397 -2.494665 19 8 0 -4.397141 -0.424762 -2.046479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.485087 0.000000 3 C 2.861971 1.487969 0.000000 4 C 1.412093 2.893371 2.487288 0.000000 5 H 4.053347 2.135066 3.489656 4.876399 0.000000 6 H 1.091965 3.463708 3.949699 2.167314 4.726206 7 C 3.678347 1.341390 2.491349 4.222848 1.079286 8 C 4.172673 2.498252 1.339869 3.650108 4.055124 9 H 2.170820 3.976771 3.464890 1.085439 5.935615 10 H 4.817125 3.495998 2.135356 4.008129 5.135604 11 H 4.874049 2.789584 2.136353 4.567763 3.774955 12 H 4.591439 2.137689 2.778937 4.920996 1.799096 13 C 2.401354 2.514544 1.488536 1.388506 4.649013 14 H 3.398174 3.486986 2.212016 2.165709 5.602338 15 C 1.388009 1.477836 2.504202 2.422608 2.730802 16 H 2.151592 2.194309 3.485208 3.412426 2.487063 17 O 2.935753 2.882983 2.466938 2.530393 4.671342 18 S 2.754119 2.759696 3.111412 3.068303 4.031279 19 O 3.150176 3.903372 4.408481 3.703726 4.891267 6 7 8 9 10 6 H 0.000000 7 C 4.537984 0.000000 8 C 5.250351 2.976552 0.000000 9 H 2.492543 5.301845 4.503383 0.000000 10 H 5.873571 4.056759 1.080832 4.672008 0.000000 11 H 5.934153 2.749944 1.081173 5.479669 1.803256 12 H 5.512867 1.079300 2.746766 5.985984 3.775144 13 C 3.388056 3.776660 2.458587 2.159954 2.721099 14 H 4.299167 4.662507 2.692797 2.516476 2.512286 15 C 2.157096 2.460214 3.768213 3.402121 4.638166 16 H 2.485242 2.670763 4.666439 4.303353 5.607505 17 O 3.790240 3.974035 3.416652 3.216639 3.790063 18 S 3.413755 3.650838 4.222556 3.842602 4.861074 19 O 3.363645 4.747323 5.598191 4.230513 6.217581 11 12 13 14 15 11 H 0.000000 12 H 2.149023 0.000000 13 C 3.468007 4.232090 0.000000 14 H 3.771496 4.955598 1.091540 0.000000 15 C 4.228393 3.465642 2.755219 3.831145 0.000000 16 H 4.961364 3.749739 3.844137 4.914450 1.091708 17 O 4.230921 4.516001 1.943727 2.318706 2.871533 18 S 4.819810 4.411595 2.955608 3.641369 2.305004 19 O 6.210204 5.623175 4.020677 4.684607 2.980086 16 17 18 19 16 H 0.000000 17 O 3.723180 0.000000 18 S 2.784408 1.471464 0.000000 19 O 3.108263 2.614469 1.429685 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 -0.571843 -0.374480 1.729943 2 6 0 1.052095 0.913854 0.359294 3 6 0 1.559891 -0.376775 -0.179660 4 6 0 -0.121546 -1.597865 1.187202 5 1 0 1.316268 3.021439 0.575648 6 1 0 -1.305963 -0.385789 2.538230 7 6 0 1.677349 2.086310 0.175632 8 6 0 2.730346 -0.514783 -0.817027 9 1 0 -0.515400 -2.537938 1.560458 10 1 0 3.086567 -1.455967 -1.211334 11 1 0 3.417208 0.302551 -0.987677 12 1 0 2.598709 2.193187 -0.376239 13 6 0 0.679518 -1.554113 0.053918 14 1 0 0.884170 -2.453845 -0.529227 15 6 0 -0.205029 0.822650 1.130862 16 1 0 -0.622613 1.763571 1.494338 17 8 0 -0.652738 -0.839309 -1.167649 18 16 0 -1.398016 0.371686 -0.789153 19 8 0 -2.759184 0.486437 -0.367192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588068 0.9421648 0.8590052 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 347.7620088324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644063026209E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17074 -1.10936 -1.07010 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44430 -0.43759 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996884 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.900580 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008086 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353736 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.838674 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853435 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.400744 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.327583 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.827422 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841806 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839673 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838106 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.877170 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854862 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.349647 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.828592 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624148 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.810154 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.628696 Mulliken charges: 1 1 C 0.003116 2 C 0.099420 3 C -0.008086 4 C -0.353736 5 H 0.161326 6 H 0.146565 7 C -0.400744 8 C -0.327583 9 H 0.172578 10 H 0.158194 11 H 0.160327 12 H 0.161894 13 C 0.122830 14 H 0.145138 15 C -0.349647 16 H 0.171408 17 O -0.624148 18 S 1.189846 19 O -0.628696 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149680 2 C 0.099420 3 C -0.008086 4 C -0.181158 7 C -0.077524 8 C -0.009062 13 C 0.267969 15 C -0.178240 17 O -0.624148 18 S 1.189846 19 O -0.628696 APT charges: 1 1 C 0.309374 2 C 0.219108 3 C -0.023543 4 C -0.744452 5 H 0.218239 6 H 0.163252 7 C -0.519258 8 C -0.397923 9 H 0.217044 10 H 0.215832 11 H 0.166707 12 H 0.170375 13 C 0.339042 14 H 0.145207 15 C -0.612237 16 H 0.185950 17 O -0.566494 18 S 1.275803 19 O -0.762054 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472626 2 C 0.219108 3 C -0.023543 4 C -0.527407 7 C -0.130644 8 C -0.015384 13 C 0.484249 15 C -0.426288 17 O -0.566494 18 S 1.275803 19 O -0.762054 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4728 Y= 0.3383 Z= 0.0807 Tot= 2.4971 N-N= 3.477620088324D+02 E-N=-6.237515946227D+02 KE=-3.449012856751D+01 Exact polarizability: 120.727 -11.409 119.324 -18.427 3.487 76.861 Approx polarizability: 95.238 -15.580 98.096 -20.912 3.370 65.978 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 --- -453.4373 -1.6584 -1.3503 -0.4221 0.2122 0.4073 Low frequencies --- 0.6041 57.3563 91.8793 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2485116 41.3826029 34.4088258 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 -- -453.4373 57.3563 91.8793 Red. masses -- 9.1986 3.7854 7.4142 Frc consts -- 1.1143 0.0073 0.0369 IR Inten -- 35.5181 0.1061 6.8331 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 -0.03 0.06 0.01 -0.06 0.15 -0.10 2 6 0.01 -0.02 0.02 0.02 0.01 0.06 0.10 0.02 -0.01 3 6 0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 -0.01 0.01 4 6 0.07 -0.05 -0.04 0.02 0.04 0.08 -0.10 0.11 -0.06 5 1 0.01 -0.01 0.01 0.18 -0.04 0.32 0.32 -0.02 0.13 6 1 -0.19 -0.05 -0.16 -0.06 0.08 -0.02 -0.10 0.20 -0.13 7 6 -0.01 -0.01 -0.02 0.14 -0.02 0.25 0.25 -0.04 0.13 8 6 0.00 0.02 -0.02 -0.16 0.07 -0.27 0.06 -0.09 0.06 9 1 -0.24 0.03 -0.12 0.06 0.05 0.14 -0.18 0.14 -0.07 10 1 0.04 0.02 0.03 -0.21 0.08 -0.34 0.01 -0.12 0.08 11 1 -0.08 0.05 -0.14 -0.22 0.09 -0.40 0.11 -0.13 0.07 12 1 -0.05 0.00 -0.08 0.20 -0.03 0.35 0.33 -0.12 0.24 13 6 0.35 -0.17 0.37 0.02 0.01 0.08 -0.03 0.05 -0.01 14 1 0.28 -0.10 0.24 0.05 -0.03 0.14 -0.07 0.03 0.00 15 6 0.20 0.01 0.32 -0.04 0.04 -0.03 0.03 0.11 -0.11 16 1 0.11 0.04 0.14 -0.07 0.05 -0.09 0.06 0.15 -0.15 17 8 -0.27 0.16 -0.27 0.00 -0.09 0.04 0.06 0.16 -0.13 18 16 -0.09 -0.04 -0.11 0.02 -0.05 -0.04 -0.11 0.01 0.00 19 8 -0.02 0.04 -0.02 0.01 0.01 -0.08 -0.09 -0.41 0.20 4 5 6 A A A Frequencies -- 145.7860 175.8391 223.0318 Red. masses -- 6.3134 10.7368 5.6728 Frc consts -- 0.0791 0.1956 0.1663 IR Inten -- 4.2268 6.3266 16.4787 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.09 0.20 -0.02 0.14 0.10 0.05 0.13 2 6 0.04 0.03 -0.05 0.06 -0.03 0.00 0.04 0.09 0.09 3 6 0.06 0.04 -0.05 0.04 -0.02 -0.03 -0.10 0.08 -0.03 4 6 0.13 0.02 -0.05 0.14 -0.01 0.06 -0.12 0.06 -0.10 5 1 0.16 -0.01 0.23 0.16 -0.04 0.02 0.18 0.07 0.11 6 1 0.08 0.00 -0.08 0.33 -0.04 0.25 0.19 0.02 0.21 7 6 0.15 0.01 0.17 0.10 -0.05 -0.01 0.05 0.07 0.00 8 6 0.19 0.03 0.18 0.05 -0.07 -0.01 -0.06 0.01 0.06 9 1 0.19 0.01 -0.01 0.19 -0.02 0.09 -0.21 0.07 -0.20 10 1 0.26 0.03 0.25 0.00 -0.08 -0.02 -0.14 0.01 -0.01 11 1 0.24 0.02 0.33 0.09 -0.10 0.01 0.06 -0.06 0.22 12 1 0.23 0.01 0.30 0.08 -0.08 -0.06 -0.06 0.05 -0.19 13 6 0.06 0.04 -0.10 0.00 0.01 -0.04 -0.20 0.11 -0.16 14 1 0.06 0.05 -0.13 -0.10 0.03 -0.11 -0.21 0.13 -0.20 15 6 -0.01 0.01 -0.14 0.11 -0.02 0.10 0.19 0.08 0.29 16 1 -0.07 0.01 -0.19 0.16 -0.02 0.15 0.23 0.07 0.35 17 8 -0.23 -0.17 0.06 0.03 0.16 0.14 -0.06 -0.16 -0.08 18 16 -0.14 -0.10 -0.02 -0.13 0.07 0.12 0.04 -0.11 -0.05 19 8 -0.09 0.22 0.04 -0.34 -0.12 -0.55 0.06 -0.06 -0.05 7 8 9 A A A Frequencies -- 261.7446 307.3239 329.3009 Red. masses -- 4.4659 12.7457 2.6945 Frc consts -- 0.1803 0.7093 0.1722 IR Inten -- 0.1933 57.4775 7.5178 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.17 0.06 0.03 0.09 -0.02 0.01 -0.05 2 6 -0.10 0.00 -0.07 0.00 0.00 0.01 0.06 0.04 -0.01 3 6 -0.10 0.00 -0.07 0.03 0.01 0.03 0.06 0.03 -0.01 4 6 0.19 -0.01 0.17 -0.01 0.04 0.03 0.00 0.01 -0.04 5 1 -0.06 -0.05 0.23 -0.15 0.01 0.03 -0.37 0.05 0.19 6 1 0.37 -0.01 0.33 0.17 0.05 0.19 -0.07 0.02 -0.10 7 6 -0.06 0.00 0.11 -0.06 0.04 0.05 -0.14 0.17 0.10 8 6 -0.04 -0.10 0.08 -0.04 -0.16 -0.05 0.01 -0.24 -0.05 9 1 0.36 -0.02 0.34 0.05 0.04 0.07 -0.04 0.01 -0.08 10 1 -0.05 -0.15 0.18 -0.20 -0.23 -0.03 -0.22 -0.36 0.03 11 1 0.02 -0.15 0.10 0.06 -0.27 -0.15 0.18 -0.42 -0.17 12 1 -0.03 0.05 0.17 -0.04 0.10 0.10 -0.15 0.43 0.15 13 6 -0.07 -0.01 -0.01 -0.05 0.05 -0.02 0.04 0.04 0.01 14 1 -0.18 0.00 -0.06 -0.05 0.03 0.02 0.06 0.03 0.01 15 6 -0.07 -0.03 -0.03 -0.01 0.00 0.01 0.04 0.00 -0.02 16 1 -0.15 -0.04 -0.09 -0.06 0.01 -0.08 0.05 0.00 -0.01 17 8 -0.03 0.05 -0.11 0.49 0.25 -0.21 -0.06 -0.03 0.01 18 16 0.01 0.08 -0.14 -0.18 -0.30 0.02 0.03 0.01 0.04 19 8 0.05 -0.06 0.06 -0.05 0.35 0.06 0.00 -0.03 -0.02 10 11 12 A A A Frequencies -- 340.1237 402.0378 429.1277 Red. masses -- 11.7560 2.5724 3.0354 Frc consts -- 0.8013 0.2450 0.3293 IR Inten -- 81.9845 0.1845 7.8581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.01 -0.08 -0.08 -0.10 0.05 0.01 0.06 2 6 0.15 -0.03 0.21 -0.04 0.12 0.08 0.11 -0.04 0.19 3 6 0.16 0.01 0.14 -0.07 0.12 0.03 0.12 -0.03 0.20 4 6 0.02 -0.07 0.01 0.14 -0.06 0.03 0.03 0.02 0.03 5 1 -0.13 0.04 -0.19 0.35 0.13 -0.16 -0.27 0.09 -0.50 6 1 -0.17 -0.11 -0.13 -0.25 -0.17 -0.25 0.12 0.02 0.12 7 6 -0.03 0.03 -0.06 0.12 0.01 -0.08 -0.02 -0.01 -0.06 8 6 0.02 -0.05 -0.10 -0.10 -0.09 0.04 -0.01 0.02 -0.05 9 1 0.04 -0.10 -0.07 0.36 -0.11 0.13 0.05 0.01 0.02 10 1 -0.20 -0.04 -0.33 -0.32 -0.19 0.06 -0.22 0.11 -0.46 11 1 0.12 -0.13 -0.08 0.10 -0.27 0.02 0.09 -0.02 0.13 12 1 -0.09 0.06 -0.15 0.08 -0.24 -0.20 0.12 -0.07 0.17 13 6 -0.01 0.08 -0.03 0.03 0.05 -0.02 -0.04 0.05 -0.03 14 1 -0.02 0.11 -0.10 0.10 0.09 -0.06 -0.13 0.10 -0.13 15 6 0.13 -0.06 0.14 -0.05 0.00 0.05 -0.07 -0.01 -0.09 16 1 0.12 -0.09 0.16 -0.14 -0.05 0.08 -0.16 -0.01 -0.21 17 8 0.13 0.00 0.42 0.00 0.00 -0.03 -0.10 -0.03 -0.15 18 16 -0.19 0.09 -0.37 0.01 -0.01 0.02 0.00 0.00 0.01 19 8 -0.04 -0.01 0.14 0.00 0.00 0.00 -0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 454.9184 492.4068 550.1950 Red. masses -- 2.7989 3.6324 3.5551 Frc consts -- 0.3413 0.5189 0.6341 IR Inten -- 7.2957 3.6451 2.4858 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.06 0.02 0.04 -0.01 -0.15 -0.11 -0.11 0.12 2 6 -0.03 0.13 -0.06 0.18 0.05 -0.01 0.08 0.04 -0.04 3 6 -0.03 0.05 0.13 -0.12 -0.09 0.05 0.09 0.06 -0.03 4 6 -0.13 -0.12 -0.10 0.02 -0.14 0.12 -0.10 -0.07 0.14 5 1 0.07 0.15 -0.19 -0.16 0.05 0.11 0.26 0.01 0.26 6 1 0.41 -0.01 0.24 -0.12 0.12 -0.29 -0.14 0.05 0.08 7 6 0.08 0.08 -0.01 0.02 0.16 0.00 0.07 0.06 -0.03 8 6 -0.10 -0.01 0.03 -0.11 0.08 0.07 0.10 0.03 -0.04 9 1 -0.40 -0.08 -0.29 0.13 -0.08 0.35 0.00 -0.15 0.02 10 1 -0.10 -0.09 0.22 0.02 0.22 -0.12 0.27 -0.06 0.32 11 1 -0.17 -0.02 -0.27 -0.20 0.21 0.30 -0.07 0.09 -0.40 12 1 0.23 -0.05 0.19 -0.05 0.41 -0.03 -0.11 0.11 -0.33 13 6 0.06 -0.04 0.06 -0.12 -0.14 0.01 -0.09 0.18 0.11 14 1 0.16 0.03 0.00 -0.14 -0.10 -0.03 -0.12 0.18 0.07 15 6 -0.03 -0.03 -0.09 0.17 -0.01 -0.08 0.05 -0.20 -0.06 16 1 -0.10 -0.09 -0.01 0.14 -0.03 -0.06 0.04 -0.19 -0.08 17 8 0.01 0.00 0.04 0.02 0.02 -0.03 -0.04 -0.02 -0.10 18 16 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.01 -0.01 19 8 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 16 17 18 A A A Frequencies -- 599.2498 604.6240 721.5838 Red. masses -- 1.1493 1.4052 3.4747 Frc consts -- 0.2432 0.3027 1.0660 IR Inten -- 6.5125 4.0062 4.1279 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.02 0.04 0.03 -0.04 0.00 0.00 0.07 2 6 0.02 0.00 0.04 0.02 -0.02 0.08 0.18 -0.03 0.26 3 6 -0.01 0.01 0.00 0.02 -0.04 0.09 -0.16 0.05 -0.26 4 6 -0.03 0.00 -0.02 0.05 0.03 -0.03 -0.03 0.04 -0.05 5 1 0.30 -0.08 0.45 0.12 -0.06 0.24 -0.21 0.10 -0.39 6 1 0.09 0.02 0.07 0.01 -0.02 -0.06 0.04 0.00 0.10 7 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.03 -0.03 8 6 -0.01 0.00 0.00 -0.03 -0.01 0.00 -0.01 -0.01 0.04 9 1 -0.11 0.02 -0.07 0.03 0.05 0.01 -0.06 0.04 -0.08 10 1 -0.18 0.06 -0.30 0.22 -0.11 0.47 0.21 -0.08 0.41 11 1 0.16 -0.08 0.30 -0.32 0.12 -0.54 -0.07 0.03 -0.03 12 1 -0.31 0.08 -0.51 -0.22 0.04 -0.30 0.04 0.01 0.02 13 6 0.04 -0.02 0.03 -0.01 -0.03 -0.06 0.05 -0.05 0.01 14 1 0.08 -0.03 0.06 -0.10 0.02 -0.16 0.25 -0.17 0.26 15 6 -0.04 0.00 -0.06 -0.02 0.06 0.00 -0.03 -0.05 -0.06 16 1 -0.12 0.00 -0.14 -0.09 0.06 -0.08 -0.23 -0.03 -0.33 17 8 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.02 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 783.7409 824.2732 840.9424 Red. masses -- 1.3366 5.2223 3.0407 Frc consts -- 0.4837 2.0905 1.2670 IR Inten -- 115.6901 0.1221 1.2005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.19 -0.01 0.24 -0.06 -0.02 0.04 2 6 0.01 -0.01 0.02 0.04 0.04 -0.15 -0.02 0.15 0.03 3 6 0.01 0.01 0.02 -0.04 -0.08 0.15 0.09 -0.11 -0.05 4 6 -0.06 0.02 -0.03 0.11 0.27 -0.13 -0.05 -0.02 -0.01 5 1 -0.01 -0.02 0.02 -0.02 -0.02 0.13 0.33 0.33 -0.12 6 1 0.32 0.04 0.28 -0.27 -0.14 0.14 0.07 -0.14 0.16 7 6 0.00 -0.01 0.00 0.09 0.08 -0.04 0.04 0.18 0.01 8 6 0.00 0.00 0.01 -0.14 -0.02 0.06 0.13 -0.07 -0.09 9 1 0.41 -0.04 0.31 0.25 0.16 -0.19 0.14 0.01 0.29 10 1 -0.01 -0.01 0.02 -0.08 0.07 -0.06 0.40 0.10 -0.21 11 1 -0.02 0.00 -0.06 -0.29 0.12 0.08 -0.01 0.10 0.02 12 1 -0.04 0.01 -0.05 0.11 0.30 0.06 0.06 -0.08 -0.05 13 6 0.02 -0.01 -0.01 0.09 -0.10 -0.14 -0.04 -0.18 -0.03 14 1 0.40 -0.14 0.34 0.16 -0.19 0.04 -0.21 -0.22 -0.02 15 6 0.00 0.02 -0.01 0.06 -0.21 -0.02 -0.12 0.06 0.09 16 1 0.31 0.01 0.36 0.03 -0.12 -0.25 -0.31 -0.02 0.04 17 8 0.03 -0.07 -0.06 0.00 0.01 0.02 -0.01 0.01 0.00 18 16 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 8 -0.05 0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 863.5766 920.2214 945.9400 Red. masses -- 2.6207 1.4090 1.5570 Frc consts -- 1.1515 0.7030 0.8209 IR Inten -- 4.6588 4.4320 7.6788 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.04 -0.08 -0.01 -0.04 -0.02 0.02 0.03 2 6 -0.01 0.03 0.00 0.03 0.01 0.03 0.00 0.00 0.01 3 6 0.00 -0.02 -0.02 -0.02 -0.01 -0.02 0.01 0.04 -0.01 4 6 0.09 0.02 0.08 0.08 0.03 0.04 -0.02 0.02 0.01 5 1 0.05 0.06 -0.04 0.03 0.05 -0.05 0.10 0.08 -0.06 6 1 -0.34 -0.07 -0.31 0.27 0.01 0.27 -0.03 0.10 0.02 7 6 0.00 0.03 0.01 0.01 0.02 0.01 -0.02 0.01 0.02 8 6 0.01 -0.02 -0.01 -0.02 -0.02 0.00 0.04 0.13 0.01 9 1 -0.62 0.09 -0.44 -0.28 0.05 -0.26 -0.05 0.09 0.17 10 1 0.07 0.02 -0.05 0.09 0.03 -0.01 -0.48 -0.20 0.21 11 1 -0.02 0.02 0.05 -0.09 0.06 0.08 0.44 -0.33 -0.29 12 1 0.02 -0.04 0.02 -0.04 0.00 -0.08 -0.02 -0.15 -0.02 13 6 0.01 -0.04 -0.01 0.03 0.00 0.02 0.01 -0.14 -0.02 14 1 0.04 -0.12 0.12 -0.25 0.07 -0.19 -0.28 -0.07 -0.20 15 6 -0.02 0.02 0.02 -0.06 -0.01 -0.07 0.03 -0.04 -0.03 16 1 0.05 -0.01 0.18 0.47 -0.01 0.55 0.16 -0.01 0.05 17 8 0.11 -0.18 -0.10 -0.02 0.04 0.01 0.01 -0.01 0.00 18 16 -0.01 0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 19 8 -0.14 0.03 0.04 0.03 0.00 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 950.0874 981.8038 988.0837 Red. masses -- 1.5578 1.6257 1.5649 Frc consts -- 0.8285 0.9233 0.9002 IR Inten -- 3.4836 13.3975 44.1404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.01 0.09 -0.01 0.07 -0.08 -0.01 -0.08 2 6 0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 3 6 0.00 0.01 -0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 4 6 0.01 -0.03 0.02 0.00 0.00 0.01 0.09 -0.01 0.07 5 1 -0.42 -0.31 0.19 -0.12 -0.06 0.01 0.10 0.03 0.04 6 1 0.16 -0.15 0.19 -0.39 -0.10 -0.36 0.35 0.03 0.31 7 6 0.12 -0.04 -0.08 0.04 -0.01 -0.01 -0.02 0.01 0.00 8 6 0.02 0.04 0.00 0.03 0.03 0.00 0.02 0.03 0.00 9 1 -0.05 -0.03 -0.03 -0.09 0.03 0.00 -0.36 0.04 -0.25 10 1 -0.12 -0.06 0.07 -0.08 -0.03 0.01 -0.12 -0.04 0.01 11 1 0.14 -0.10 -0.06 0.08 -0.06 -0.15 0.09 -0.07 -0.14 12 1 0.07 0.65 0.07 -0.03 0.20 -0.06 0.03 -0.09 0.05 13 6 0.01 -0.02 0.02 -0.08 -0.02 -0.05 -0.09 0.00 -0.06 14 1 -0.14 0.03 -0.12 0.35 -0.21 0.41 0.37 -0.20 0.41 15 6 -0.09 0.07 0.07 -0.09 0.01 -0.04 0.05 0.00 0.04 16 1 -0.19 0.03 0.00 0.20 -0.04 0.41 -0.21 0.01 -0.28 17 8 0.01 -0.02 -0.01 -0.05 0.07 0.01 -0.02 0.03 0.00 18 16 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 19 8 -0.02 0.00 0.01 0.07 -0.01 -0.02 0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1026.0054 1039.1580 1137.2949 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1544 115.9234 13.2718 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 -0.04 -0.10 2 6 0.03 -0.01 0.05 -0.01 0.00 -0.01 -0.03 0.03 0.02 3 6 -0.01 0.01 -0.02 -0.02 0.01 -0.05 0.00 -0.02 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 5 1 0.33 -0.11 0.56 -0.11 0.03 -0.18 -0.07 -0.06 0.03 6 1 -0.03 -0.01 -0.03 0.01 0.00 0.01 0.10 -0.14 -0.06 7 6 -0.08 0.02 -0.14 0.02 -0.01 0.04 0.01 -0.02 -0.01 8 6 0.02 -0.01 0.05 0.07 -0.03 0.14 0.00 0.01 0.00 9 1 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.07 0.22 0.16 10 1 -0.09 0.04 -0.18 -0.30 0.13 -0.58 -0.04 -0.02 0.02 11 1 -0.10 0.04 -0.18 -0.30 0.13 -0.57 0.00 0.00 0.01 12 1 0.34 -0.08 0.55 -0.11 0.03 -0.17 0.01 0.02 0.01 13 6 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.05 0.05 14 1 -0.03 0.00 -0.01 -0.06 0.01 -0.03 -0.48 -0.25 0.33 15 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.04 -0.07 0.00 16 1 0.06 0.00 0.08 -0.02 0.00 -0.03 -0.42 -0.39 0.29 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7212 1160.5764 1182.5667 Red. masses -- 1.4845 11.1996 1.0783 Frc consts -- 1.1501 8.8879 0.8885 IR Inten -- 40.8352 201.0165 2.6786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 2 6 -0.07 0.03 0.05 -0.02 0.01 0.01 -0.04 0.03 0.03 3 6 0.02 0.10 0.00 0.02 0.04 0.02 0.00 -0.03 0.00 4 6 -0.01 0.00 0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 5 1 -0.16 -0.13 0.07 -0.05 -0.06 0.05 -0.05 -0.03 0.02 6 1 -0.01 0.49 0.00 0.01 0.23 0.01 -0.05 0.70 -0.01 7 6 0.02 -0.04 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 8 6 0.01 -0.05 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 9 1 -0.33 0.28 0.39 -0.23 0.21 0.28 0.31 -0.32 -0.43 10 1 0.20 0.07 -0.09 0.10 0.04 -0.04 -0.01 -0.01 0.01 11 1 -0.08 0.06 0.04 -0.01 0.01 -0.03 0.03 -0.02 -0.02 12 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 13 6 0.01 -0.07 -0.05 -0.09 0.00 -0.05 0.02 -0.01 -0.02 14 1 0.30 0.16 -0.28 0.33 0.07 -0.01 -0.15 -0.14 0.11 15 6 0.04 -0.06 -0.01 0.00 -0.05 -0.02 0.02 0.02 -0.01 16 1 -0.15 -0.18 0.12 -0.08 -0.17 0.26 -0.15 -0.10 0.13 17 8 0.00 -0.01 -0.01 -0.11 0.21 0.08 0.00 0.00 0.00 18 16 -0.02 0.01 0.01 0.33 -0.14 -0.11 0.00 0.00 0.00 19 8 0.04 0.00 -0.01 -0.53 0.05 0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5062 1305.5572 1328.9075 Red. masses -- 1.3882 1.3338 1.2449 Frc consts -- 1.2668 1.3394 1.2953 IR Inten -- 0.3014 15.3336 17.5551 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.01 -0.05 0.00 0.02 -0.01 -0.03 2 6 -0.08 0.04 0.05 0.02 -0.04 -0.02 -0.07 0.01 0.04 3 6 0.03 0.12 0.02 0.01 -0.06 -0.01 -0.04 -0.07 0.01 4 6 0.00 -0.02 -0.01 0.02 -0.04 -0.04 0.00 0.04 -0.01 5 1 -0.11 -0.09 0.05 0.33 0.20 -0.17 0.32 0.18 -0.17 6 1 0.01 -0.05 0.00 -0.02 0.43 -0.02 0.03 -0.01 -0.03 7 6 0.02 -0.03 -0.02 -0.01 0.00 0.01 0.00 -0.03 0.00 8 6 0.00 -0.04 -0.01 0.00 0.01 0.00 -0.02 0.01 0.02 9 1 -0.02 -0.01 0.02 -0.21 0.21 0.32 0.03 0.01 -0.03 10 1 0.14 0.05 -0.05 -0.32 -0.18 0.13 0.36 0.22 -0.14 11 1 -0.07 0.06 0.05 -0.18 0.19 0.13 0.33 -0.35 -0.25 12 1 0.00 0.10 0.02 0.00 0.34 0.06 -0.02 0.50 0.10 13 6 0.01 -0.03 -0.02 0.05 0.08 -0.03 -0.01 0.02 0.03 14 1 -0.43 -0.35 0.33 -0.11 -0.07 0.12 0.10 0.11 -0.07 15 6 0.02 -0.02 -0.01 -0.07 -0.01 0.05 0.02 -0.04 0.00 16 1 0.47 0.33 -0.39 0.11 0.12 -0.10 0.12 0.05 -0.10 17 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2642 1371.2627 1435.2324 Red. masses -- 1.3858 2.4110 4.2100 Frc consts -- 1.4754 2.6710 5.1095 IR Inten -- 5.1422 31.9704 6.5451 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 -0.03 0.02 0.04 0.13 -0.12 -0.16 2 6 -0.06 -0.01 0.03 0.15 -0.13 -0.11 0.11 -0.06 -0.07 3 6 0.04 0.06 -0.01 0.02 0.22 0.04 0.03 0.13 0.01 4 6 -0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 5 1 0.32 0.15 -0.17 0.39 0.19 -0.19 -0.01 0.00 0.01 6 1 0.02 -0.29 0.00 -0.03 0.03 0.03 0.08 0.44 -0.14 7 6 -0.02 -0.06 0.00 -0.06 -0.05 0.03 0.01 0.03 0.00 8 6 0.05 -0.02 -0.03 -0.07 -0.03 0.03 0.01 -0.01 -0.01 9 1 0.15 -0.15 -0.22 -0.02 -0.04 0.01 0.24 -0.04 -0.32 10 1 -0.31 -0.21 0.12 0.36 0.24 -0.13 0.00 0.00 0.00 11 1 -0.27 0.31 0.21 0.08 -0.14 -0.07 -0.05 0.08 0.05 12 1 -0.03 0.45 0.10 -0.04 0.18 0.05 0.03 -0.12 -0.04 13 6 -0.04 -0.07 0.01 0.01 -0.05 -0.04 -0.16 -0.13 0.15 14 1 0.12 0.06 -0.11 -0.28 -0.24 0.18 0.19 0.21 -0.19 15 6 0.06 0.00 -0.04 -0.03 0.06 0.01 -0.19 -0.13 0.17 16 1 -0.09 -0.10 0.07 -0.33 -0.18 0.24 0.26 0.19 -0.27 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9982 1604.9459 1763.8657 Red. masses -- 10.2225 8.7246 9.9428 Frc consts -- 13.5515 13.2408 18.2260 IR Inten -- 258.5448 48.8213 7.6947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.52 0.01 0.11 0.39 -0.17 -0.01 -0.02 0.00 2 6 0.00 0.04 0.03 0.03 -0.03 -0.02 0.27 0.57 -0.07 3 6 0.03 0.01 0.00 0.01 -0.04 -0.01 0.27 -0.10 -0.16 4 6 0.29 -0.28 -0.39 -0.23 -0.04 0.31 -0.02 0.01 0.02 5 1 -0.02 -0.03 0.03 -0.03 0.02 0.02 0.08 -0.23 -0.09 6 1 0.06 0.09 0.05 0.12 -0.30 -0.09 0.00 0.01 0.03 7 6 0.02 -0.01 -0.02 0.04 0.06 -0.01 -0.23 -0.43 0.06 8 6 0.03 0.00 -0.02 -0.06 0.00 0.03 -0.21 0.03 0.11 9 1 0.10 0.01 0.01 0.09 -0.28 -0.18 0.00 -0.01 0.01 10 1 0.00 -0.02 0.01 0.00 0.03 0.01 -0.08 0.09 0.05 11 1 -0.02 0.04 0.02 -0.02 -0.05 -0.02 -0.08 -0.10 0.02 12 1 0.01 0.05 -0.02 0.05 -0.03 -0.03 -0.22 -0.01 0.13 13 6 -0.28 0.02 0.22 0.26 0.06 -0.29 0.00 -0.02 0.00 14 1 -0.12 0.01 0.23 -0.04 -0.18 -0.02 0.06 0.00 -0.04 15 6 -0.11 -0.29 0.03 -0.18 -0.34 0.19 -0.05 -0.02 0.04 16 1 0.02 -0.20 0.17 0.12 -0.08 -0.08 0.09 0.08 -0.06 17 8 0.08 -0.08 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 18 16 -0.01 0.03 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 -- 1768.2112 2723.4193 2729.5735 Red. masses -- 9.8050 1.0945 1.0945 Frc consts -- 18.0620 4.7830 4.8046 IR Inten -- 7.0473 37.1354 41.5739 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 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.54 -0.04 -0.30 0.00 -0.01 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 1 -0.08 0.10 0.07 -0.02 0.06 0.02 -0.19 0.60 0.23 6 1 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.05 0.00 0.05 7 6 0.12 0.22 -0.04 0.01 0.00 0.00 0.06 -0.04 -0.05 8 6 -0.44 0.05 0.23 -0.02 -0.08 -0.01 0.00 0.01 0.00 9 1 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 10 1 -0.07 0.24 0.09 -0.26 0.56 0.26 0.03 -0.06 -0.03 11 1 -0.16 -0.21 0.04 0.48 0.51 -0.13 -0.05 -0.05 0.01 12 1 0.12 0.01 -0.07 -0.06 -0.01 0.04 -0.61 -0.12 0.35 13 6 -0.05 -0.03 0.04 0.00 0.01 0.01 0.00 0.00 0.00 14 1 0.09 0.05 -0.03 0.03 -0.13 -0.09 0.00 -0.01 0.00 15 6 0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 16 1 -0.05 0.00 0.03 0.01 -0.02 -0.01 0.06 -0.14 -0.05 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1567 2739.2850 2750.0962 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7824 IR Inten -- 101.5631 34.8626 135.0521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 0.00 -0.05 0.02 -0.01 -0.03 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 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 -0.01 0.03 0.01 0.02 -0.08 -0.03 0.00 0.02 0.01 6 1 0.06 0.00 -0.06 -0.57 -0.01 0.64 -0.31 -0.01 0.35 7 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.06 -0.14 0.06 0.04 0.08 -0.03 0.07 0.18 -0.07 10 1 -0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.09 0.10 -0.03 0.01 0.01 0.00 -0.01 -0.01 0.00 12 1 -0.03 -0.01 0.02 0.08 0.02 -0.05 -0.10 -0.02 0.06 13 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 -0.18 0.79 0.51 -0.03 0.14 0.09 0.01 -0.05 -0.03 15 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.02 16 1 -0.06 0.13 0.05 0.18 -0.40 -0.15 -0.33 0.73 0.27 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2503 2780.2984 2790.1328 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5115 217.4766 151.8315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 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 -0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 -0.01 0.02 0.01 -0.10 0.26 0.11 -0.22 0.58 0.25 6 1 0.13 0.00 -0.15 0.01 0.00 -0.01 -0.03 0.00 0.03 7 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.03 -0.05 0.01 8 6 -0.01 0.00 0.00 0.05 -0.01 -0.03 -0.02 0.00 0.01 9 1 0.34 0.82 -0.33 0.04 0.09 -0.04 -0.02 -0.06 0.02 10 1 0.03 -0.09 -0.04 -0.22 0.58 0.24 0.10 -0.25 -0.11 11 1 0.06 0.08 -0.02 -0.39 -0.46 0.10 0.17 0.20 -0.04 12 1 0.03 0.00 -0.02 0.23 0.03 -0.14 0.53 0.06 -0.32 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.12 0.08 -0.01 0.04 0.02 0.01 -0.03 -0.02 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.05 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.770951915.525972100.96663 X 0.99861 0.02358 -0.04720 Y -0.02257 0.99950 0.02195 Z 0.04770 -0.02085 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55881 0.94216 0.85901 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.2 (Joules/Mol) 82.43266 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.52 132.19 209.75 252.99 320.89 (Kelvin) 376.59 442.17 473.79 489.36 578.44 617.42 654.53 708.46 791.61 862.19 869.92 1038.20 1127.63 1185.94 1209.93 1242.49 1323.99 1360.99 1366.96 1412.59 1421.63 1476.19 1495.11 1636.31 1649.87 1669.81 1701.45 1790.56 1878.40 1912.00 1934.09 1972.94 2064.98 2158.16 2309.16 2537.81 2544.06 3918.39 3927.24 3936.71 3941.22 3956.77 3984.33 4000.22 4014.37 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102069 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.720 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.532 Vibration 1 0.596 1.975 4.546 Vibration 2 0.602 1.955 3.620 Vibration 3 0.617 1.907 2.727 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103267D-43 -43.986038 -101.281596 Total V=0 0.273809D+17 16.437448 37.848624 Vib (Bot) 0.156112D-57 -57.806564 -133.104532 Vib (Bot) 1 0.360144D+01 0.556476 1.281333 Vib (Bot) 2 0.223704D+01 0.349673 0.805152 Vib (Bot) 3 0.139254D+01 0.143807 0.331127 Vib (Bot) 4 0.114386D+01 0.058374 0.134412 Vib (Bot) 5 0.885752D+00 -0.052688 -0.121318 Vib (Bot) 6 0.741428D+00 -0.129931 -0.299178 Vib (Bot) 7 0.616241D+00 -0.210249 -0.484117 Vib (Bot) 8 0.567647D+00 -0.245922 -0.566256 Vib (Bot) 9 0.545891D+00 -0.262894 -0.605336 Vib (Bot) 10 0.442670D+00 -0.353920 -0.814930 Vib (Bot) 11 0.406306D+00 -0.391146 -0.900648 Vib (Bot) 12 0.375454D+00 -0.425443 -0.979619 Vib (Bot) 13 0.336018D+00 -0.473638 -1.090591 Vib (Bot) 14 0.285177D+00 -0.544885 -1.254644 Vib (Bot) 15 0.249370D+00 -0.603156 -1.388817 Vib (Bot) 16 0.245788D+00 -0.609440 -1.403287 Vib (V=0) 0.413926D+03 2.616923 6.025688 Vib (V=0) 1 0.413598D+01 0.616578 1.419724 Vib (V=0) 2 0.279223D+01 0.445952 1.026841 Vib (V=0) 3 0.197958D+01 0.296573 0.682885 Vib (V=0) 4 0.174837D+01 0.242633 0.558683 Vib (V=0) 5 0.151713D+01 0.181023 0.416821 Vib (V=0) 6 0.139427D+01 0.144346 0.332369 Vib (V=0) 7 0.129357D+01 0.111790 0.257406 Vib (V=0) 8 0.125645D+01 0.099147 0.228294 Vib (V=0) 9 0.124027D+01 0.093516 0.215328 Vib (V=0) 10 0.116780D+01 0.067368 0.155122 Vib (V=0) 11 0.114427D+01 0.058529 0.134768 Vib (V=0) 12 0.112527D+01 0.051258 0.118025 Vib (V=0) 13 0.110242D+01 0.042346 0.097506 Vib (V=0) 14 0.107561D+01 0.031655 0.072887 Vib (V=0) 15 0.105874D+01 0.024788 0.057075 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772701D+06 5.888011 13.557647 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006343 -0.000025144 0.000003731 2 6 0.000006202 -0.000007704 0.000003573 3 6 -0.000015003 0.000000115 -0.000006477 4 6 -0.000016867 0.000006579 0.000005881 5 1 0.000000067 0.000000450 -0.000000009 6 1 0.000002212 0.000000010 0.000002803 7 6 -0.000006063 0.000004769 -0.000003583 8 6 0.000003685 -0.000004166 0.000001987 9 1 0.000001344 -0.000000726 0.000002844 10 1 0.000000082 0.000000180 -0.000000516 11 1 0.000001051 0.000000144 -0.000000325 12 1 0.000000567 0.000000973 -0.000000900 13 6 0.000020648 0.000001903 -0.000004886 14 1 0.000002615 -0.000001576 0.000002890 15 6 0.000000970 0.000015951 -0.000005179 16 1 0.000002612 0.000002751 0.000006989 17 8 0.000006782 -0.000011787 -0.000006643 18 16 -0.000008639 0.000017059 -0.000006846 19 8 0.000004079 0.000000219 0.000004665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025144 RMS 0.000007324 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016473 RMS 0.000005248 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 --- -0.06421 0.00215 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02945 0.04200 0.04422 0.04655 Eigenvalues --- 0.06074 0.07775 0.07988 0.08517 0.08589 Eigenvalues --- 0.09250 0.10117 0.10408 0.10655 0.10774 Eigenvalues --- 0.10868 0.14120 0.14727 0.14866 0.16119 Eigenvalues --- 0.18472 0.22902 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27184 0.27650 0.27936 0.28115 Eigenvalues --- 0.28711 0.36838 0.37731 0.39067 0.45017 Eigenvalues --- 0.49933 0.53991 0.61818 0.75674 0.76881 Eigenvalues --- 0.83750 Eigenvectors required to have negative eigenvalues: R16 R18 D5 D17 D7 1 0.77737 -0.21978 0.18901 -0.18256 0.16068 R1 R3 D31 R10 D25 1 0.15877 -0.15192 -0.14970 -0.14617 0.14246 Angle between quadratic step and forces= 75.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057205 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66847 -0.00001 0.00000 -0.00004 -0.00004 2.66843 R2 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R3 2.62296 0.00002 0.00000 0.00004 0.00004 2.62300 R4 2.81185 0.00001 0.00000 -0.00001 -0.00001 2.81185 R5 2.53486 0.00000 0.00000 0.00001 0.00001 2.53487 R6 2.79270 0.00001 0.00000 0.00000 0.00000 2.79270 R7 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R8 2.81293 -0.00001 0.00000 -0.00001 -0.00001 2.81291 R9 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R10 2.62390 0.00002 0.00000 0.00004 0.00004 2.62393 R11 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R12 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R13 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R16 3.67311 0.00001 0.00000 -0.00006 -0.00006 3.67305 R17 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R18 2.78066 0.00002 0.00000 0.00007 0.00007 2.78073 R19 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 A1 2.08279 0.00000 0.00000 0.00002 0.00002 2.08281 A2 2.09100 0.00000 0.00000 0.00001 0.00001 2.09101 A3 2.10144 0.00000 0.00000 -0.00002 -0.00002 2.10142 A4 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A5 2.01073 0.00000 0.00000 0.00000 0.00000 2.01072 A6 2.11992 -0.00001 0.00000 -0.00001 -0.00001 2.11991 A7 2.16489 0.00000 0.00000 0.00002 0.00002 2.16491 A8 2.01237 0.00000 0.00000 0.00000 0.00000 2.01237 A9 2.10579 0.00000 0.00000 -0.00002 -0.00002 2.10577 A10 2.09724 0.00000 0.00000 0.00001 0.00001 2.09725 A11 2.06052 0.00001 0.00000 0.00001 0.00001 2.06052 A12 2.11448 0.00000 0.00000 0.00000 0.00000 2.11449 A13 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A14 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A15 1.97068 0.00000 0.00000 -0.00001 -0.00001 1.97068 A16 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A17 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A18 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 A19 2.08772 0.00000 0.00000 -0.00002 -0.00002 2.08770 A20 2.04568 0.00000 0.00000 0.00001 0.00001 2.04569 A21 1.58669 -0.00001 0.00000 0.00003 0.00003 1.58672 A22 2.11558 0.00000 0.00000 -0.00002 -0.00002 2.11557 A23 1.70026 0.00001 0.00000 -0.00001 -0.00001 1.70025 A24 1.66683 0.00000 0.00000 0.00008 0.00008 1.66690 A25 2.09830 0.00000 0.00000 0.00008 0.00008 2.09838 A26 2.09274 0.00000 0.00000 -0.00005 -0.00005 2.09269 A27 2.03310 0.00000 0.00000 -0.00001 -0.00001 2.03309 A28 2.08076 0.00000 0.00000 0.00001 0.00001 2.08077 A29 2.24489 0.00000 0.00000 -0.00002 -0.00002 2.24486 D1 0.01772 0.00000 0.00000 0.00010 0.00010 0.01782 D2 3.00269 0.00001 0.00000 0.00026 0.00026 3.00296 D3 -2.98920 0.00000 0.00000 0.00000 0.00000 -2.98920 D4 -0.00423 0.00000 0.00000 0.00017 0.00017 -0.00406 D5 -0.46942 0.00000 0.00000 0.00018 0.00018 -0.46924 D6 3.04713 0.00000 0.00000 0.00014 0.00014 3.04726 D7 2.80831 0.00000 0.00000 0.00008 0.00008 2.80839 D8 0.04167 0.00000 0.00000 0.00004 0.00004 0.04170 D9 0.08483 0.00001 0.00000 0.00109 0.00109 0.08592 D10 -3.07448 0.00000 0.00000 0.00092 0.00092 -3.07357 D11 -3.05144 0.00001 0.00000 0.00083 0.00083 -3.05061 D12 0.07243 0.00000 0.00000 0.00066 0.00066 0.07309 D13 -3.12875 0.00000 0.00000 -0.00007 -0.00007 -3.12882 D14 -0.00043 0.00000 0.00000 -0.00008 -0.00008 -0.00051 D15 0.00720 0.00000 0.00000 0.00021 0.00021 0.00740 D16 3.13552 0.00000 0.00000 0.00019 0.00019 3.13571 D17 0.41336 0.00000 0.00000 -0.00061 -0.00061 0.41275 D18 -3.09083 0.00000 0.00000 -0.00057 -0.00057 -3.09140 D19 -2.72302 0.00000 0.00000 -0.00086 -0.00086 -2.72389 D20 0.05598 0.00000 0.00000 -0.00083 -0.00083 0.05515 D21 -3.13328 0.00000 0.00000 -0.00002 -0.00002 -3.13331 D22 0.01144 0.00000 0.00000 -0.00004 -0.00004 0.01140 D23 0.02694 0.00000 0.00000 0.00015 0.00015 0.02709 D24 -3.11152 0.00000 0.00000 0.00014 0.00014 -3.11138 D25 -0.53435 0.00000 0.00000 -0.00035 -0.00035 -0.53469 D26 2.88173 0.00000 0.00000 -0.00024 -0.00024 2.88149 D27 1.19467 0.00001 0.00000 -0.00035 -0.00035 1.19432 D28 2.59017 0.00000 0.00000 -0.00051 -0.00051 2.58966 D29 -0.27694 0.00000 0.00000 -0.00041 -0.00041 -0.27734 D30 -1.96399 0.00001 0.00000 -0.00051 -0.00051 -1.96450 D31 0.51199 0.00000 0.00000 -0.00009 -0.00009 0.51189 D32 -2.91534 0.00000 0.00000 -0.00020 -0.00020 -2.91553 D33 -1.15139 0.00000 0.00000 -0.00012 -0.00012 -1.15151 D34 -2.78785 0.00000 0.00000 0.00007 0.00007 -2.78777 D35 0.06801 0.00000 0.00000 -0.00003 -0.00003 0.06798 D36 1.83196 0.00001 0.00000 0.00005 0.00005 1.83201 D37 -1.19685 0.00001 0.00000 0.00002 0.00002 -1.19683 D38 0.89814 0.00001 0.00000 0.00000 0.00000 0.89814 D39 3.03649 0.00001 0.00000 -0.00001 -0.00001 3.03648 D40 -1.85608 0.00001 0.00000 0.00021 0.00021 -1.85587 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001998 0.001800 NO RMS Displacement 0.000572 0.001200 YES Predicted change in Energy=-1.552091D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H8O2S1|LB3714|17-Mar-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.1621157958,-1.3165135414,-0.0134892192|C, -0.5800946084,0.0352336836,-1.3720352179|C,-0.0639767168,-1.2313460974 ,-1.9580808528|C,-1.7044746289,-2.5165947493,-0.6003244922|H,-0.341287 1317,2.1389848338,-1.0968796475|H,-2.8818874319,-1.3624322072,0.806394 0382|C,0.0256609292,1.2214676615,-1.5308949609|C,1.0970453383,-1.33352 49938,-2.6190171458|H,-2.0788036928,-3.4729223126,-0.248907322|H,1.459 3163828,-2.2573340971,-3.0474263733|H,1.769514057,-0.501725497,-2.7765 967814|H,0.9357547429,1.3579266245,-2.0948062293|C,-0.9238561781,-2.42 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 14:32:48 2017.