Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5872. 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 15-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\optimise to T S\optimise to TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.57358 -1.07945 -0.26936 C -1.5102 -1.38532 0.51516 C -0.52105 -0.3793 0.88341 C -0.71302 0.9678 0.37958 C -1.85007 1.22769 -0.48642 C -2.75078 0.25795 -0.78592 H 0.8119 -1.76751 1.839 H -3.31769 -1.83013 -0.53565 H -1.36141 -2.39337 0.89962 C 0.62503 -0.74106 1.55881 C 0.25015 1.93941 0.58362 H -1.95936 2.23969 -0.87697 H -3.61364 0.45276 -1.41815 H 0.91928 1.93901 1.43964 O 1.78039 -1.33399 -1.24425 O 1.7593 1.13537 -0.35863 S 2.06318 -0.29599 -0.31032 H 1.21938 -0.04016 2.12728 H 0.23429 2.87819 0.04016 Add virtual bond connecting atoms O16 and C11 Dist= 3.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3564 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4446 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4581 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.451 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3786 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4527 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3832 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.357 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0873 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0803 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0806 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0865 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.9524 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0849 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4247 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4641 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7804 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4125 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.8063 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4881 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3326 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.1789 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5871 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.44 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5828 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.466 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.5822 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4833 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5513 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.2624 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.1812 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0834 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.1084 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8068 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3462 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 123.0096 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.6258 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.0101 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 100.2403 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 121.5851 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 84.4934 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.8283 calculate D2E/DX2 analytically ! ! A27 A(16,11,19) 97.2331 calculate D2E/DX2 analytically ! ! A28 A(11,16,17) 123.1709 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 130.5037 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.9576 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2588 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.3763 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4073 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1402 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.433 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8181 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2449 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0125 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -172.9563 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8047 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.2515 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.6662 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.8508 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.192 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.9926 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.6786 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -159.5667 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -173.3357 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 27.7762 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 2.533 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.2763 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.7256 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.0837 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -28.8105 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 61.2513 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 166.3967 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 159.163 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -110.7752 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -5.6298 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.634 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.809 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.2069 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3501 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,17) -39.6084 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,17) 82.9905 calculate D2E/DX2 analytically ! ! D37 D(19,11,16,17) -163.6255 calculate D2E/DX2 analytically ! ! D38 D(11,16,17,15) 99.736 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573583 -1.079452 -0.269356 2 6 0 -1.510198 -1.385320 0.515156 3 6 0 -0.521049 -0.379297 0.883413 4 6 0 -0.713020 0.967801 0.379578 5 6 0 -1.850070 1.227685 -0.486423 6 6 0 -2.750784 0.257954 -0.785915 7 1 0 0.811896 -1.767513 1.838997 8 1 0 -3.317686 -1.830125 -0.535654 9 1 0 -1.361406 -2.393365 0.899617 10 6 0 0.625029 -0.741061 1.558805 11 6 0 0.250151 1.939406 0.583618 12 1 0 -1.959363 2.239690 -0.876972 13 1 0 -3.613637 0.452760 -1.418154 14 1 0 0.919282 1.939006 1.439637 15 8 0 1.780391 -1.333987 -1.244251 16 8 0 1.759300 1.135370 -0.358626 17 16 0 2.063178 -0.295990 -0.310322 18 1 0 1.219384 -0.040158 2.127280 19 1 0 0.234294 2.878189 0.040163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356393 0.000000 3 C 2.456011 1.458119 0.000000 4 C 2.841488 2.488183 1.450991 0.000000 5 C 2.427647 2.818948 2.495023 1.452715 0.000000 6 C 1.444607 2.435609 2.857352 2.452496 1.356967 7 H 4.047227 2.700138 2.148727 3.455028 4.633018 8 H 1.090006 2.137537 3.455406 3.930690 3.392127 9 H 2.135940 1.089084 2.182414 3.462410 3.907928 10 C 3.699703 2.462411 1.378594 2.470053 3.766302 11 C 4.220728 3.762621 2.461912 1.383238 2.462207 12 H 3.429747 3.909024 3.467967 2.179447 1.090242 13 H 2.179248 3.397158 3.943809 3.451186 2.139813 14 H 4.922586 4.219974 2.785403 2.175172 3.447462 15 O 4.469038 3.731772 3.276433 3.761934 4.507407 16 O 4.866958 4.219833 3.006138 2.585612 3.612811 17 S 4.702663 3.825842 2.847836 3.127364 4.203107 18 H 4.605496 3.443693 2.165947 2.793677 4.226159 19 H 4.862396 4.631024 3.448598 2.159210 2.710356 6 7 8 9 10 6 C 0.000000 7 H 4.866762 0.000000 8 H 2.178091 4.764067 0.000000 9 H 3.435241 2.448952 2.490838 0.000000 10 C 4.229877 1.080292 4.595413 2.666564 0.000000 11 C 3.702501 3.953831 5.309576 4.633560 2.876878 12 H 2.135864 5.577996 4.304060 4.997902 4.636482 13 H 1.087286 5.926549 2.465351 4.306395 5.315429 14 H 4.609599 3.729518 6.005000 4.925708 2.698804 15 O 4.824510 3.260728 5.170943 3.948334 3.089263 16 O 4.614466 3.762160 5.882286 4.875854 2.912749 17 S 4.869011 2.889751 5.599825 4.194128 2.399999 18 H 4.933337 1.798029 5.556996 3.702056 1.080596 19 H 4.056936 5.015174 5.925905 5.574424 3.944353 11 12 13 14 15 11 C 0.000000 12 H 2.665604 0.000000 13 H 4.598485 2.494518 0.000000 14 H 1.086510 3.707248 5.560868 0.000000 15 O 4.049425 5.185732 5.684914 4.319404 0.000000 16 O 1.952390 3.913650 5.518787 2.141311 2.623452 17 S 3.013833 4.788695 5.832165 3.060402 1.424651 18 H 2.690907 4.932309 6.014247 2.116602 3.654578 19 H 1.084854 2.461899 4.776606 1.819286 4.667179 16 17 18 19 16 O 0.000000 17 S 1.464058 0.000000 18 H 2.802339 2.592169 0.000000 19 H 2.349914 3.680091 3.720646 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573583 -1.079452 -0.269356 2 6 0 -1.510198 -1.385320 0.515156 3 6 0 -0.521049 -0.379297 0.883413 4 6 0 -0.713020 0.967801 0.379578 5 6 0 -1.850070 1.227685 -0.486423 6 6 0 -2.750784 0.257954 -0.785915 7 1 0 0.811896 -1.767513 1.838997 8 1 0 -3.317686 -1.830125 -0.535654 9 1 0 -1.361406 -2.393365 0.899617 10 6 0 0.625029 -0.741061 1.558805 11 6 0 0.250151 1.939406 0.583618 12 1 0 -1.959363 2.239690 -0.876972 13 1 0 -3.613637 0.452760 -1.418154 14 1 0 0.919282 1.939006 1.439637 15 8 0 1.780391 -1.333987 -1.244251 16 8 0 1.759300 1.135370 -0.358626 17 16 0 2.063178 -0.295990 -0.310322 18 1 0 1.219384 -0.040158 2.127280 19 1 0 0.234294 2.878189 0.040163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6615234 0.8086916 0.6967961 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 341.4899841339 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=1902639. 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) = -0.525697478940E-02 A.U. after 22 cycles NFock= 21 Conv=0.76D-08 -V/T= 0.9998 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.53D-04 Max=6.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.12D-05 Max=3.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.17D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.50D-06 Max=2.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.50D-07 Max=4.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.41D-07 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=3.42D-08 Max=3.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.36D-09 Max=5.84D-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 -- -1.16812 -1.09731 -1.08275 -1.01226 -0.98565 Alpha occ. eigenvalues -- -0.89968 -0.84463 -0.77181 -0.75295 -0.71317 Alpha occ. eigenvalues -- -0.63071 -0.60841 -0.58791 -0.57103 -0.54734 Alpha occ. eigenvalues -- -0.53583 -0.52375 -0.51650 -0.50983 -0.49432 Alpha occ. eigenvalues -- -0.47748 -0.45445 -0.44538 -0.43176 -0.42776 Alpha occ. eigenvalues -- -0.39569 -0.37256 -0.34359 -0.30564 Alpha virt. eigenvalues -- -0.02940 -0.01583 0.01846 0.03278 0.04644 Alpha virt. eigenvalues -- 0.09441 0.10209 0.14557 0.14691 0.16494 Alpha virt. eigenvalues -- 0.17372 0.18360 0.18812 0.19566 0.20700 Alpha virt. eigenvalues -- 0.20991 0.21059 0.21626 0.21783 0.22607 Alpha virt. eigenvalues -- 0.22903 0.23045 0.23818 0.27484 0.28480 Alpha virt. eigenvalues -- 0.29032 0.29679 0.32654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.053750 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.250036 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.793753 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.192314 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.063147 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.222479 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.828142 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859488 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839318 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.548222 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.045725 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860211 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846907 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855591 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.606161 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.629009 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.819705 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830701 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.855344 Mulliken charges: 1 1 C -0.053750 2 C -0.250036 3 C 0.206247 4 C -0.192314 5 C -0.063147 6 C -0.222479 7 H 0.171858 8 H 0.140512 9 H 0.160682 10 C -0.548222 11 C -0.045725 12 H 0.139789 13 H 0.153093 14 H 0.144409 15 O -0.606161 16 O -0.629009 17 S 1.180295 18 H 0.169299 19 H 0.144656 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086763 2 C -0.089354 3 C 0.206247 4 C -0.192314 5 C 0.076642 6 C -0.069385 10 C -0.207064 11 C 0.243341 15 O -0.606161 16 O -0.629009 17 S 1.180295 APT charges: 1 1 C -0.053750 2 C -0.250036 3 C 0.206247 4 C -0.192314 5 C -0.063147 6 C -0.222479 7 H 0.171858 8 H 0.140512 9 H 0.160682 10 C -0.548222 11 C -0.045725 12 H 0.139789 13 H 0.153093 14 H 0.144409 15 O -0.606161 16 O -0.629009 17 S 1.180295 18 H 0.169299 19 H 0.144656 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086763 2 C -0.089354 3 C 0.206247 4 C -0.192314 5 C 0.076642 6 C -0.069385 10 C -0.207064 11 C 0.243341 15 O -0.606161 16 O -0.629009 17 S 1.180295 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1421 Y= 1.6075 Z= 2.2616 Tot= 2.7783 N-N= 3.414899841339D+02 E-N=-6.115712416010D+02 KE=-3.440267164985D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 103.352 3.550 122.216 16.276 2.097 56.295 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 0.000007685 0.000006546 0.000000332 2 6 -0.000009752 0.000000039 -0.000011390 3 6 0.000003885 -0.000017624 0.000004841 4 6 -0.000000429 0.000021990 0.000000924 5 6 -0.000000509 -0.000006154 -0.000004305 6 6 0.000004389 -0.000003518 0.000004590 7 1 0.000001195 -0.000007522 0.000009560 8 1 0.000000143 -0.000003638 0.000000834 9 1 -0.000001828 -0.000000095 0.000001639 10 6 0.005712260 0.001795271 -0.007431756 11 6 0.003399774 -0.001806478 -0.002126637 12 1 -0.000001595 -0.000000306 0.000001254 13 1 -0.000001142 0.000003174 -0.000000040 14 1 -0.000004855 -0.000007402 0.000000366 15 8 -0.000009980 -0.000001929 0.000011912 16 8 -0.003388499 0.001805229 0.002126690 17 16 -0.005712152 -0.001747181 0.007412063 18 1 0.000003684 -0.000014229 -0.000001240 19 1 -0.000002276 -0.000016173 0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.007431756 RMS 0.001966001 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025495562 RMS 0.005145902 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.12544 0.00765 0.00891 0.01046 0.01149 Eigenvalues --- 0.01590 0.01947 0.02238 0.02291 0.02361 Eigenvalues --- 0.02694 0.02835 0.03043 0.03288 0.04571 Eigenvalues --- 0.05136 0.06650 0.07518 0.07751 0.09305 Eigenvalues --- 0.10185 0.10287 0.10822 0.10947 0.11170 Eigenvalues --- 0.11277 0.14483 0.14887 0.15030 0.16572 Eigenvalues --- 0.19607 0.21059 0.25875 0.26276 0.26346 Eigenvalues --- 0.26787 0.27447 0.27528 0.27932 0.28077 Eigenvalues --- 0.31091 0.40735 0.41513 0.43580 0.46453 Eigenvalues --- 0.50191 0.61467 0.63307 0.66086 0.70238 Eigenvalues --- 0.80911 Eigenvectors required to have negative eigenvalues: R16 D20 R19 D18 R7 1 -0.67781 0.26989 0.25232 0.21169 0.19761 D26 D25 R9 A28 R6 1 -0.17771 -0.17405 0.15803 -0.15275 -0.15040 RFO step: Lambda0=4.831975795D-03 Lambda=-5.39536613D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04675876 RMS(Int)= 0.00549226 Iteration 2 RMS(Cart)= 0.00858393 RMS(Int)= 0.00059488 Iteration 3 RMS(Cart)= 0.00000901 RMS(Int)= 0.00059486 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00059486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56321 0.00057 0.00000 -0.00455 -0.00455 2.55866 R2 2.72991 0.00104 0.00000 0.00754 0.00753 2.73744 R3 2.05981 0.00000 0.00000 0.00019 0.00019 2.06000 R4 2.75545 -0.00042 0.00000 0.00483 0.00483 2.76027 R5 2.05807 0.00000 0.00000 0.00097 0.00097 2.05904 R6 2.74198 -0.00448 0.00000 0.01591 0.01592 2.75789 R7 2.60517 0.00065 0.00000 -0.00665 -0.00665 2.59852 R8 2.74523 -0.00058 0.00000 0.01362 0.01363 2.75886 R9 2.61394 -0.00413 0.00000 -0.02831 -0.02831 2.58563 R10 2.56430 0.00047 0.00000 -0.00662 -0.00662 2.55767 R11 2.06026 0.00000 0.00000 0.00027 0.00027 2.06053 R12 2.05467 0.00000 0.00000 0.00100 0.00100 2.05567 R13 2.04146 0.00001 0.00000 0.00441 0.00441 2.04587 R14 2.04203 -0.00001 0.00000 0.00593 0.00593 2.04796 R15 2.05321 0.00000 0.00000 -0.00479 -0.00479 2.04842 R16 3.68948 -0.01167 0.00000 0.25042 0.25042 3.93990 R17 2.05008 -0.00001 0.00000 -0.00379 -0.00379 2.04628 R18 2.69220 0.00000 0.00000 0.00300 0.00300 2.69520 R19 2.76667 0.00077 0.00000 -0.02396 -0.02396 2.74271 A1 2.10802 0.00010 0.00000 0.00027 0.00027 2.10828 A2 2.11905 -0.00006 0.00000 0.00215 0.00215 2.12120 A3 2.05611 -0.00005 0.00000 -0.00242 -0.00242 2.05369 A4 2.12037 -0.00131 0.00000 0.00217 0.00216 2.12253 A5 2.11765 0.00066 0.00000 0.00054 0.00054 2.11819 A6 2.04516 0.00065 0.00000 -0.00270 -0.00270 2.04246 A7 2.05228 0.00093 0.00000 -0.00004 -0.00003 2.05225 A8 2.10207 0.00453 0.00000 -0.00122 -0.00123 2.10085 A9 2.12202 -0.00580 0.00000 0.00073 0.00073 2.12275 A10 2.06762 0.00183 0.00000 -0.00716 -0.00715 2.06047 A11 2.10456 -0.01104 0.00000 0.00840 0.00839 2.11295 A12 2.10283 0.00890 0.00000 -0.00103 -0.00103 2.10180 A13 2.12147 -0.00165 0.00000 0.00261 0.00261 2.12408 A14 2.04662 0.00082 0.00000 -0.00544 -0.00544 2.04117 A15 2.11501 0.00082 0.00000 0.00284 0.00284 2.11785 A16 2.09585 0.00001 0.00000 0.00215 0.00215 2.09800 A17 2.06138 -0.00001 0.00000 -0.00374 -0.00374 2.05764 A18 2.12593 0.00000 0.00000 0.00159 0.00159 2.12752 A19 2.11789 0.00000 0.00000 -0.00018 -0.00022 2.11767 A20 2.14692 0.00002 0.00000 -0.00318 -0.00322 2.14370 A21 1.96569 -0.00001 0.00000 -0.00197 -0.00202 1.96367 A22 2.14693 0.00058 0.00000 0.01989 0.01612 2.16305 A23 1.74952 -0.01966 0.00000 -0.04609 -0.04527 1.70425 A24 2.12206 0.00144 0.00000 0.01032 0.00885 2.13091 A25 1.47469 -0.00014 0.00000 -0.09144 -0.09083 1.38386 A26 1.98668 -0.00058 0.00000 -0.00351 -0.00485 1.98183 A27 1.69704 0.01561 0.00000 0.03153 0.03175 1.72879 A28 2.14974 -0.02550 0.00000 -0.02379 -0.02379 2.12595 A29 2.27772 0.00001 0.00000 -0.00044 -0.00044 2.27728 D1 0.01671 0.00103 0.00000 -0.00095 -0.00095 0.01576 D2 -3.12866 0.00200 0.00000 0.00119 0.00119 -3.12747 D3 -3.13071 -0.00020 0.00000 -0.00131 -0.00132 -3.13202 D4 0.00711 0.00077 0.00000 0.00083 0.00082 0.00793 D5 -0.00245 -0.00080 0.00000 -0.00151 -0.00151 -0.00396 D6 3.13170 -0.00098 0.00000 -0.00132 -0.00132 3.13038 D7 -3.13842 0.00039 0.00000 -0.00117 -0.00117 -3.13959 D8 -0.00427 0.00020 0.00000 -0.00098 -0.00098 -0.00526 D9 -0.00022 0.00060 0.00000 0.00280 0.00281 0.00259 D10 -3.01866 0.00416 0.00000 0.00749 0.00748 -3.01117 D11 -3.13818 -0.00034 0.00000 0.00075 0.00075 -3.13744 D12 0.12656 0.00323 0.00000 0.00543 0.00543 0.13199 D13 -0.02908 -0.00242 0.00000 -0.00206 -0.00205 -0.03113 D14 -3.03427 -0.00055 0.00000 -0.00373 -0.00372 -3.03799 D15 2.98786 -0.00525 0.00000 -0.00694 -0.00694 2.98092 D16 -0.01732 -0.00338 0.00000 -0.00861 -0.00861 -0.02594 D17 -0.01184 -0.00160 0.00000 -0.02941 -0.02940 -0.04124 D18 -2.78496 -0.00160 0.00000 -0.01101 -0.01102 -2.79598 D19 -3.02528 0.00159 0.00000 -0.02447 -0.02447 -3.04975 D20 0.48479 0.00159 0.00000 -0.00608 -0.00608 0.47870 D21 0.04421 0.00269 0.00000 -0.00026 -0.00026 0.04395 D22 -3.11151 0.00175 0.00000 0.00034 0.00035 -3.11116 D23 3.04954 -0.00079 0.00000 0.00217 0.00217 3.05171 D24 -0.10618 -0.00173 0.00000 0.00278 0.00277 -0.10341 D25 -0.50284 -0.00133 0.00000 0.09688 0.09724 -0.40560 D26 1.06904 -0.01416 0.00000 -0.03977 -0.03994 1.02910 D27 2.90417 -0.00800 0.00000 -0.02907 -0.02925 2.87492 D28 2.77792 0.00118 0.00000 0.09563 0.09599 2.87391 D29 -1.93339 -0.01166 0.00000 -0.04101 -0.04119 -1.97459 D30 -0.09826 -0.00550 0.00000 -0.03031 -0.03050 -0.12876 D31 -0.02852 -0.00106 0.00000 0.00196 0.00196 -0.02656 D32 3.12081 -0.00087 0.00000 0.00179 0.00178 3.12259 D33 3.12775 -0.00008 0.00000 0.00140 0.00140 3.12915 D34 -0.00611 0.00011 0.00000 0.00122 0.00122 -0.00489 D35 -0.69130 -0.00173 0.00000 0.00148 -0.00073 -0.69203 D36 1.44846 -0.00119 0.00000 0.00768 0.01009 1.45855 D37 -2.85580 -0.00258 0.00000 -0.00628 -0.00648 -2.86228 D38 1.74072 -0.00003 0.00000 0.03428 0.03428 1.77500 Item Value Threshold Converged? Maximum Force 0.025496 0.000450 NO RMS Force 0.005146 0.000300 NO Maximum Displacement 0.175420 0.001800 NO RMS Displacement 0.048423 0.001200 NO Predicted change in Energy=-3.731213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556965 -1.078762 -0.285569 2 6 0 -1.489082 -1.379145 0.490749 3 6 0 -0.511509 -0.363832 0.874230 4 6 0 -0.726122 0.996980 0.392543 5 6 0 -1.876947 1.246428 -0.470453 6 6 0 -2.757583 0.267112 -0.782355 7 1 0 0.832886 -1.750150 1.813342 8 1 0 -3.290543 -1.835607 -0.563747 9 1 0 -1.322150 -2.391073 0.858658 10 6 0 0.641375 -0.722299 1.532406 11 6 0 0.204740 1.976686 0.606541 12 1 0 -2.003648 2.263098 -0.843638 13 1 0 -3.625662 0.453481 -1.410879 14 1 0 0.938627 1.950330 1.403861 15 8 0 1.762052 -1.426815 -1.173989 16 8 0 1.802883 1.058529 -0.368013 17 16 0 2.046201 -0.368323 -0.261293 18 1 0 1.234159 -0.018395 2.104778 19 1 0 0.189400 2.913349 0.063418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353984 0.000000 3 C 2.457671 1.460673 0.000000 4 C 2.849654 2.497543 1.459415 0.000000 5 C 2.429632 2.822761 2.503104 1.459927 0.000000 6 C 1.448593 2.437222 2.861331 2.457626 1.353463 7 H 4.043176 2.697857 2.147372 3.463509 4.640947 8 H 1.090107 2.136722 3.457879 3.938819 3.392034 9 H 2.134522 1.089598 2.183366 3.471515 3.912257 10 C 3.696144 2.460761 1.375077 2.474926 3.772172 11 C 4.214100 3.760857 2.462254 1.368256 2.454917 12 H 3.433020 3.912966 3.475387 2.182492 1.090385 13 H 2.180873 3.397011 3.948123 3.457609 2.138030 14 H 4.924300 4.220539 2.781861 2.168647 3.454850 15 O 4.423159 3.652875 3.239477 3.810488 4.569848 16 O 4.856243 4.185304 2.987088 2.641610 3.686049 17 S 4.657730 3.753073 2.798448 3.158691 4.247618 18 H 4.605514 3.445689 2.163546 2.793821 4.232089 19 H 4.858114 4.628760 3.447986 2.149181 2.708032 6 7 8 9 10 6 C 0.000000 7 H 4.868106 0.000000 8 H 2.180198 4.760307 0.000000 9 H 3.437927 2.442618 2.491255 0.000000 10 C 4.229654 1.082626 4.592744 2.663489 0.000000 11 C 3.691482 3.967397 5.302844 4.633819 2.886589 12 H 2.134510 5.586737 4.305093 5.002356 4.642664 13 H 1.087813 5.927077 2.463709 4.306792 5.315355 14 H 4.612454 3.724568 6.007552 4.925053 2.692179 15 O 4.842506 3.145161 5.105704 3.817557 3.012779 16 O 4.647137 3.686175 5.861513 4.813555 2.851675 17 S 4.873564 2.772308 5.543035 4.085535 2.305687 18 H 4.934679 1.801369 5.558436 3.703665 1.083736 19 H 4.050014 5.022403 5.920805 5.572620 3.947170 11 12 13 14 15 11 C 0.000000 12 H 2.657448 0.000000 13 H 4.589349 2.495477 0.000000 14 H 1.083976 3.715650 5.567410 0.000000 15 O 4.144795 5.282527 5.711313 4.327638 0.000000 16 O 2.084905 4.020807 5.560824 2.163744 2.613083 17 S 3.105347 4.864646 5.845250 3.061962 1.426240 18 H 2.699031 4.937789 6.016675 2.110569 3.607303 19 H 1.082846 2.460699 4.772757 1.812604 4.779272 16 17 18 19 16 O 0.000000 17 S 1.451379 0.000000 18 H 2.756431 2.525897 0.000000 19 H 2.495960 3.784510 3.722069 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515544 -1.166206 -0.225265 2 6 0 -1.426655 -1.399733 0.544837 3 6 0 -0.483801 -0.335796 0.880441 4 6 0 -0.756957 0.999042 0.357483 5 6 0 -1.927918 1.175656 -0.496357 6 6 0 -2.774343 0.153740 -0.763027 7 1 0 0.925277 -1.637933 1.844880 8 1 0 -3.223134 -1.959227 -0.467690 9 1 0 -1.216066 -2.391744 0.943322 10 6 0 0.690677 -0.628050 1.533147 11 6 0 0.138334 2.019986 0.525566 12 1 0 -2.098561 2.173753 -0.900859 13 1 0 -3.657243 0.285921 -1.384601 14 1 0 0.883252 2.048154 1.312527 15 8 0 1.801434 -1.379487 -1.164704 16 8 0 1.757454 1.131143 -0.441511 17 16 0 2.056831 -0.281082 -0.291525 18 1 0 1.263545 0.116574 2.073368 19 1 0 0.079770 2.936732 -0.047760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6616757 0.8156143 0.6921615 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 341.4527385706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\optimise to TS\optimise to TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999662 0.021837 -0.003629 -0.013669 Ang= 2.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.539001319771E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9998 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 -0.000382409 0.000538601 -0.000433225 2 6 0.000626411 0.000285291 0.000508695 3 6 -0.002181506 0.000558682 -0.000466856 4 6 -0.002189871 -0.002604728 -0.000990814 5 6 0.000660165 0.000323368 0.000683748 6 6 -0.000289089 -0.000806223 0.000046224 7 1 -0.000360349 -0.000161538 0.000540082 8 1 0.000009834 -0.000006166 0.000003980 9 1 -0.000006715 -0.000005472 -0.000011421 10 6 0.002123470 -0.000066338 -0.000630478 11 6 0.002947246 0.000406685 -0.000826782 12 1 0.000001496 -0.000008332 -0.000007949 13 1 0.000029947 -0.000003430 -0.000024401 14 1 0.000290402 0.000032103 0.000273852 15 8 -0.000047657 -0.000210331 -0.000327376 16 8 -0.000969014 0.003166846 0.000132244 17 16 0.000538273 -0.002292180 0.000307063 18 1 -0.000481343 0.000103739 0.000848200 19 1 -0.000319290 0.000749423 0.000375215 ------------------------------------------------------------------- Cartesian Forces: Max 0.003166846 RMS 0.000978280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002976154 RMS 0.000573641 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.12427 0.00766 0.00891 0.01050 0.01148 Eigenvalues --- 0.01604 0.01919 0.02271 0.02308 0.02500 Eigenvalues --- 0.02695 0.02794 0.03044 0.03270 0.04570 Eigenvalues --- 0.05136 0.06634 0.07520 0.07788 0.09299 Eigenvalues --- 0.10235 0.10319 0.10821 0.10947 0.11171 Eigenvalues --- 0.11277 0.14484 0.14887 0.15029 0.16574 Eigenvalues --- 0.19657 0.21011 0.25874 0.26276 0.26345 Eigenvalues --- 0.26787 0.27449 0.27526 0.27931 0.28077 Eigenvalues --- 0.31092 0.40733 0.41526 0.43577 0.46460 Eigenvalues --- 0.50254 0.61737 0.63308 0.66082 0.70245 Eigenvalues --- 0.81396 Eigenvectors required to have negative eigenvalues: R16 D20 R19 D18 R7 1 -0.67388 0.27246 0.24715 0.21133 0.19664 D26 D25 R9 A28 R6 1 -0.18615 -0.17705 0.15221 -0.14980 -0.14911 RFO step: Lambda0=2.846928845D-05 Lambda=-1.12275704D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01008578 RMS(Int)= 0.00006184 Iteration 2 RMS(Cart)= 0.00006851 RMS(Int)= 0.00000888 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55866 0.00040 0.00000 0.00043 0.00042 2.55908 R2 2.73744 -0.00052 0.00000 -0.00036 -0.00036 2.73708 R3 2.06000 0.00000 0.00000 0.00001 0.00001 2.06002 R4 2.76027 -0.00050 0.00000 -0.00064 -0.00064 2.75963 R5 2.05904 0.00000 0.00000 -0.00008 -0.00008 2.05896 R6 2.75789 -0.00062 0.00000 0.00027 0.00028 2.75817 R7 2.59852 0.00147 0.00000 -0.00055 -0.00055 2.59797 R8 2.75886 -0.00057 0.00000 -0.00130 -0.00130 2.75756 R9 2.58563 0.00298 0.00000 0.00204 0.00204 2.58767 R10 2.55767 0.00048 0.00000 0.00064 0.00064 2.55832 R11 2.06053 -0.00001 0.00000 -0.00007 -0.00007 2.06046 R12 2.05567 -0.00001 0.00000 -0.00007 -0.00007 2.05560 R13 2.04587 0.00023 0.00000 0.00020 0.00020 2.04607 R14 2.04796 0.00025 0.00000 0.00003 0.00003 2.04800 R15 2.04842 0.00040 0.00000 0.00166 0.00166 2.05008 R16 3.93990 -0.00071 0.00000 0.00935 0.00935 3.94925 R17 2.04628 0.00046 0.00000 0.00069 0.00069 2.04697 R18 2.69520 0.00038 0.00000 -0.00050 -0.00050 2.69471 R19 2.74271 0.00254 0.00000 0.00297 0.00297 2.74568 A1 2.10828 -0.00009 0.00000 0.00041 0.00041 2.10869 A2 2.12120 0.00003 0.00000 -0.00040 -0.00040 2.12080 A3 2.05369 0.00006 0.00000 0.00000 0.00000 2.05369 A4 2.12253 -0.00002 0.00000 -0.00044 -0.00044 2.12209 A5 2.11819 0.00000 0.00000 -0.00003 -0.00003 2.11817 A6 2.04246 0.00002 0.00000 0.00047 0.00047 2.04293 A7 2.05225 0.00011 0.00000 -0.00020 -0.00020 2.05205 A8 2.10085 0.00012 0.00000 0.00207 0.00207 2.10292 A9 2.12275 -0.00020 0.00000 -0.00154 -0.00154 2.12120 A10 2.06047 0.00014 0.00000 0.00108 0.00106 2.06154 A11 2.11295 0.00000 0.00000 -0.00122 -0.00124 2.11171 A12 2.10180 -0.00011 0.00000 0.00133 0.00131 2.10311 A13 2.12408 -0.00002 0.00000 -0.00071 -0.00071 2.12337 A14 2.04117 0.00002 0.00000 0.00060 0.00060 2.04177 A15 2.11785 0.00001 0.00000 0.00014 0.00014 2.11798 A16 2.09800 -0.00011 0.00000 0.00009 0.00009 2.09808 A17 2.05764 0.00006 0.00000 0.00015 0.00015 2.05779 A18 2.12752 0.00005 0.00000 -0.00024 -0.00024 2.12729 A19 2.11767 -0.00021 0.00000 -0.00050 -0.00051 2.11716 A20 2.14370 -0.00031 0.00000 -0.00104 -0.00105 2.14265 A21 1.96367 0.00009 0.00000 -0.00100 -0.00101 1.96266 A22 2.16305 -0.00012 0.00000 -0.00070 -0.00070 2.16235 A23 1.70425 0.00113 0.00000 0.00350 0.00348 1.70773 A24 2.13091 0.00013 0.00000 0.00350 0.00347 2.13437 A25 1.38386 -0.00002 0.00000 -0.00971 -0.00971 1.37415 A26 1.98183 -0.00011 0.00000 -0.00347 -0.00345 1.97838 A27 1.72879 -0.00055 0.00000 0.01015 0.01012 1.73891 A28 2.12595 0.00065 0.00000 -0.00732 -0.00732 2.11863 A29 2.27728 -0.00024 0.00000 -0.00164 -0.00164 2.27564 D1 0.01576 -0.00010 0.00000 -0.00109 -0.00109 0.01467 D2 -3.12747 -0.00017 0.00000 -0.00091 -0.00091 -3.12837 D3 -3.13202 0.00001 0.00000 -0.00031 -0.00031 -3.13233 D4 0.00793 -0.00006 0.00000 -0.00013 -0.00013 0.00781 D5 -0.00396 0.00009 0.00000 0.00126 0.00125 -0.00270 D6 3.13038 0.00008 0.00000 0.00108 0.00108 3.13146 D7 -3.13959 -0.00002 0.00000 0.00051 0.00051 -3.13909 D8 -0.00526 -0.00003 0.00000 0.00033 0.00033 -0.00492 D9 0.00259 -0.00008 0.00000 -0.00292 -0.00292 -0.00033 D10 -3.01117 -0.00033 0.00000 -0.00571 -0.00571 -3.01688 D11 -3.13744 -0.00001 0.00000 -0.00309 -0.00309 -3.14052 D12 0.13199 -0.00025 0.00000 -0.00588 -0.00588 0.12611 D13 -0.03113 0.00026 0.00000 0.00654 0.00654 -0.02459 D14 -3.03799 -0.00001 0.00000 -0.00350 -0.00349 -3.04149 D15 2.98092 0.00053 0.00000 0.00965 0.00965 2.99057 D16 -0.02594 0.00027 0.00000 -0.00039 -0.00039 -0.02632 D17 -0.04124 -0.00041 0.00000 -0.00686 -0.00686 -0.04810 D18 -2.79598 0.00095 0.00000 0.00145 0.00145 -2.79453 D19 -3.04975 -0.00069 0.00000 -0.00988 -0.00988 -3.05962 D20 0.47870 0.00067 0.00000 -0.00157 -0.00157 0.47713 D21 0.04395 -0.00028 0.00000 -0.00665 -0.00665 0.03730 D22 -3.11116 -0.00015 0.00000 -0.00430 -0.00431 -3.11547 D23 3.05171 0.00000 0.00000 0.00311 0.00312 3.05483 D24 -0.10341 0.00012 0.00000 0.00546 0.00547 -0.09794 D25 -0.40560 0.00015 0.00000 0.02250 0.02250 -0.38310 D26 1.02910 0.00087 0.00000 0.01307 0.01306 1.04216 D27 2.87492 0.00102 0.00000 0.02899 0.02900 2.90392 D28 2.87391 -0.00014 0.00000 0.01225 0.01225 2.88616 D29 -1.97459 0.00058 0.00000 0.00282 0.00281 -1.97177 D30 -0.12876 0.00073 0.00000 0.01874 0.01876 -0.11001 D31 -0.02656 0.00011 0.00000 0.00274 0.00274 -0.02382 D32 3.12259 0.00012 0.00000 0.00292 0.00292 3.12551 D33 3.12915 -0.00003 0.00000 0.00029 0.00029 3.12944 D34 -0.00489 -0.00001 0.00000 0.00047 0.00047 -0.00442 D35 -0.69203 0.00038 0.00000 -0.00582 -0.00580 -0.69782 D36 1.45855 0.00011 0.00000 -0.00737 -0.00736 1.45119 D37 -2.86228 0.00007 0.00000 -0.01324 -0.01328 -2.87556 D38 1.77500 0.00014 0.00000 0.00442 0.00442 1.77942 Item Value Threshold Converged? Maximum Force 0.002976 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.037360 0.001800 NO RMS Displacement 0.010082 0.001200 NO Predicted change in Energy=-4.206887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.558881 -1.079610 -0.285156 2 6 0 -1.491707 -1.380816 0.492209 3 6 0 -0.513363 -0.366364 0.874708 4 6 0 -0.724420 0.993320 0.387851 5 6 0 -1.876464 1.244935 -0.471720 6 6 0 -2.758370 0.265974 -0.782621 7 1 0 0.822323 -1.747153 1.833112 8 1 0 -3.293080 -1.836012 -0.562926 9 1 0 -1.326456 -2.392600 0.861144 10 6 0 0.636211 -0.721674 1.539744 11 6 0 0.207518 1.972746 0.605334 12 1 0 -2.002430 2.261543 -0.845223 13 1 0 -3.626394 0.452922 -1.410988 14 1 0 0.949807 1.936768 1.395665 15 8 0 1.771663 -1.420376 -1.187413 16 8 0 1.810756 1.065165 -0.381286 17 16 0 2.055011 -0.363051 -0.273526 18 1 0 1.225765 -0.014214 2.111098 19 1 0 0.184619 2.920090 0.080586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354209 0.000000 3 C 2.457264 1.460334 0.000000 4 C 2.848722 2.497227 1.459560 0.000000 5 C 2.429816 2.823432 2.503438 1.459238 0.000000 6 C 1.448400 2.437529 2.861232 2.456824 1.353803 7 H 4.045394 2.699436 2.146898 3.462858 4.642014 8 H 1.090115 2.136694 3.457381 3.937907 3.392250 9 H 2.134671 1.089554 2.183332 3.471442 3.912889 10 C 3.696889 2.461673 1.374787 2.473738 3.771880 11 C 4.214595 3.761189 2.462452 1.369337 2.456162 12 H 3.433163 3.913610 3.475827 2.182239 1.090349 13 H 2.180765 3.397300 3.947987 3.456777 2.138169 14 H 4.922863 4.217059 2.777891 2.169982 3.457393 15 O 4.436643 3.670461 3.253403 3.812849 4.574378 16 O 4.868575 4.201438 3.004717 2.650255 3.692707 17 S 4.669217 3.768476 2.813361 3.162657 4.252223 18 H 4.604416 3.445730 2.162692 2.790686 4.228502 19 H 4.863965 4.634361 3.452331 2.152489 2.712793 6 7 8 9 10 6 C 0.000000 7 H 4.869918 0.000000 8 H 2.180029 4.762923 0.000000 9 H 3.438075 2.445113 2.491059 0.000000 10 C 4.229895 1.082732 4.593724 2.665437 0.000000 11 C 3.692693 3.965233 5.303363 4.634088 2.883887 12 H 2.134867 5.587696 4.305279 5.002967 4.642206 13 H 1.087778 5.929216 2.463641 4.306890 5.315666 14 H 4.613790 3.711992 6.006000 4.920418 2.680749 15 O 4.850653 3.183018 5.119996 3.839291 3.035592 16 O 4.655822 3.713447 5.873582 4.831343 2.874492 17 S 4.880931 2.805919 5.554768 4.103763 2.330139 18 H 4.932083 1.800866 5.557816 3.705798 1.083752 19 H 4.055939 5.026049 5.926973 5.578288 3.949117 11 12 13 14 15 11 C 0.000000 12 H 2.659208 0.000000 13 H 4.590676 2.495689 0.000000 14 H 1.084855 3.720585 5.569625 0.000000 15 O 4.144125 5.283691 5.718239 4.314876 0.000000 16 O 2.089855 4.023300 5.567560 2.158352 2.613289 17 S 3.105088 4.866020 5.851325 3.049072 1.425978 18 H 2.692984 4.933573 6.013880 2.096265 3.627047 19 H 1.083210 2.464546 4.778654 1.811592 4.792304 16 17 18 19 16 O 0.000000 17 S 1.452953 0.000000 18 H 2.778354 2.548679 0.000000 19 H 2.509661 3.795099 3.717136 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.522643 -1.159329 -0.234324 2 6 0 -1.438537 -1.399099 0.540986 3 6 0 -0.492860 -0.339943 0.882248 4 6 0 -0.755817 0.995869 0.356154 5 6 0 -1.923751 1.180611 -0.498935 6 6 0 -2.773642 0.162472 -0.770706 7 1 0 0.899027 -1.643201 1.868829 8 1 0 -3.232414 -1.948997 -0.481303 9 1 0 -1.234611 -2.392629 0.939032 10 6 0 0.674463 -0.634375 1.546104 11 6 0 0.143207 2.013318 0.534031 12 1 0 -2.088628 2.180181 -0.902094 13 1 0 -3.653372 0.299632 -1.395626 14 1 0 0.893474 2.027614 1.317489 15 8 0 1.808770 -1.377348 -1.169804 16 8 0 1.768173 1.131819 -0.440617 17 16 0 2.063250 -0.283036 -0.291661 18 1 0 1.244073 0.110473 2.089487 19 1 0 0.082375 2.942594 -0.019222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573612 0.8111230 0.6903777 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 341.1307742850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\optimise to TS\optimise to TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001519 0.001389 0.001177 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.540649534764E-02 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9998 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 -0.000030305 0.000046442 -0.000018880 2 6 0.000049036 0.000001070 0.000018101 3 6 0.000109205 0.000034285 -0.000159175 4 6 -0.000254985 0.000049825 -0.000070851 5 6 0.000040910 -0.000015844 0.000099114 6 6 -0.000005319 -0.000068070 0.000005835 7 1 0.000108125 0.000087001 -0.000174531 8 1 0.000002718 -0.000000968 -0.000000792 9 1 0.000002343 0.000001083 -0.000003881 10 6 0.000231896 0.000144020 -0.000255663 11 6 0.000668523 -0.000126628 -0.000155987 12 1 -0.000003543 -0.000002147 -0.000001446 13 1 0.000001752 0.000002359 -0.000000514 14 1 -0.000096835 0.000059637 0.000061561 15 8 0.000005802 0.000032842 0.000067712 16 8 -0.000275594 0.000005209 0.000253305 17 16 -0.000417417 -0.000187744 0.000496263 18 1 0.000038740 -0.000084739 -0.000128209 19 1 -0.000175053 0.000022367 -0.000031963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668523 RMS 0.000161470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001911144 RMS 0.000443970 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.10529 -0.00055 0.00782 0.00893 0.01123 Eigenvalues --- 0.01354 0.01694 0.02210 0.02290 0.02449 Eigenvalues --- 0.02640 0.02750 0.03036 0.03253 0.04593 Eigenvalues --- 0.05151 0.06652 0.07469 0.07882 0.09299 Eigenvalues --- 0.10266 0.10595 0.10823 0.10948 0.11173 Eigenvalues --- 0.11277 0.14500 0.14887 0.15039 0.16580 Eigenvalues --- 0.20078 0.20986 0.25876 0.26276 0.26344 Eigenvalues --- 0.26786 0.27450 0.27523 0.27937 0.28077 Eigenvalues --- 0.31053 0.40746 0.41553 0.43591 0.46523 Eigenvalues --- 0.50293 0.62182 0.63309 0.66108 0.70274 Eigenvalues --- 0.82403 Eigenvectors required to have negative eigenvalues: R16 D20 R19 D18 R7 1 -0.65951 0.29020 0.25525 0.23301 0.19669 A27 A28 A29 R9 R6 1 0.19058 -0.17494 -0.15397 0.15158 -0.14884 RFO step: Lambda0=3.689885605D-05 Lambda=-6.49909318D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.742 Iteration 1 RMS(Cart)= 0.09433835 RMS(Int)= 0.00557044 Iteration 2 RMS(Cart)= 0.00655332 RMS(Int)= 0.00140797 Iteration 3 RMS(Cart)= 0.00006252 RMS(Int)= 0.00140745 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00140745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55908 0.00006 0.00000 0.00200 0.00200 2.56109 R2 2.73708 0.00003 0.00000 -0.00091 -0.00084 2.73624 R3 2.06002 0.00000 0.00000 0.00056 0.00056 2.06058 R4 2.75963 -0.00006 0.00000 -0.00595 -0.00602 2.75361 R5 2.05896 0.00000 0.00000 0.00081 0.00081 2.05977 R6 2.75817 -0.00041 0.00000 0.00186 0.00179 2.75996 R7 2.59797 0.00001 0.00000 0.01091 0.01091 2.60888 R8 2.75756 -0.00012 0.00000 -0.00005 -0.00004 2.75752 R9 2.58767 -0.00023 0.00000 -0.00840 -0.00840 2.57927 R10 2.55832 0.00007 0.00000 0.00019 0.00026 2.55858 R11 2.06046 0.00000 0.00000 -0.00001 -0.00001 2.06046 R12 2.05560 0.00000 0.00000 0.00095 0.00095 2.05656 R13 2.04607 -0.00011 0.00000 0.00241 0.00241 2.04847 R14 2.04800 -0.00010 0.00000 0.00463 0.00463 2.05263 R15 2.05008 -0.00002 0.00000 0.00246 0.00246 2.05254 R16 3.94925 -0.00085 0.00000 0.18121 0.18121 4.13046 R17 2.04697 0.00004 0.00000 -0.00463 -0.00463 2.04234 R18 2.69471 -0.00007 0.00000 0.00854 0.00854 2.70325 R19 2.74568 0.00012 0.00000 0.00669 0.00669 2.75238 A1 2.10869 -0.00001 0.00000 0.00096 0.00080 2.10950 A2 2.12080 0.00000 0.00000 -0.00148 -0.00142 2.11938 A3 2.05369 0.00001 0.00000 0.00048 0.00055 2.05423 A4 2.12209 -0.00011 0.00000 -0.00235 -0.00265 2.11944 A5 2.11817 0.00006 0.00000 -0.00116 -0.00106 2.11711 A6 2.04293 0.00006 0.00000 0.00353 0.00363 2.04656 A7 2.05205 0.00010 0.00000 0.00277 0.00239 2.05444 A8 2.10292 0.00033 0.00000 0.00324 0.00337 2.10629 A9 2.12120 -0.00046 0.00000 -0.00737 -0.00719 2.11401 A10 2.06154 0.00013 0.00000 0.00094 0.00010 2.06163 A11 2.11171 -0.00098 0.00000 -0.00759 -0.00804 2.10367 A12 2.10311 0.00081 0.00000 0.01341 0.01302 2.11613 A13 2.12337 -0.00012 0.00000 -0.00269 -0.00286 2.12051 A14 2.04177 0.00007 0.00000 0.00088 0.00090 2.04268 A15 2.11798 0.00006 0.00000 0.00197 0.00200 2.11998 A16 2.09808 0.00000 0.00000 0.00176 0.00168 2.09977 A17 2.05779 0.00000 0.00000 -0.00030 -0.00027 2.05752 A18 2.12729 0.00000 0.00000 -0.00151 -0.00148 2.12580 A19 2.11716 0.00006 0.00000 -0.00550 -0.00641 2.11075 A20 2.14265 0.00007 0.00000 -0.00901 -0.00991 2.13274 A21 1.96266 -0.00004 0.00000 -0.01165 -0.01265 1.95001 A22 2.16235 0.00005 0.00000 0.00291 -0.00194 2.16041 A23 1.70773 -0.00175 0.00000 -0.06328 -0.06245 1.64528 A24 2.13437 -0.00004 0.00000 0.01555 0.01523 2.14961 A25 1.37415 0.00002 0.00000 -0.13546 -0.13474 1.23941 A26 1.97838 0.00004 0.00000 -0.01431 -0.00977 1.96860 A27 1.73891 0.00154 0.00000 0.16929 0.16784 1.90675 A28 2.11863 -0.00191 0.00000 -0.04566 -0.04566 2.07297 A29 2.27564 0.00006 0.00000 -0.01957 -0.01957 2.25607 D1 0.01467 0.00010 0.00000 0.00867 0.00862 0.02330 D2 -3.12837 0.00018 0.00000 0.02355 0.02359 -3.10479 D3 -3.13233 -0.00002 0.00000 0.00030 0.00024 -3.13209 D4 0.00781 0.00007 0.00000 0.01517 0.01521 0.02301 D5 -0.00270 -0.00007 0.00000 0.01206 0.01198 0.00928 D6 3.13146 -0.00009 0.00000 0.00477 0.00480 3.13626 D7 -3.13909 0.00004 0.00000 0.02013 0.02006 -3.11902 D8 -0.00492 0.00002 0.00000 0.01284 0.01288 0.00796 D9 -0.00033 0.00004 0.00000 -0.05013 -0.05003 -0.05036 D10 -3.01688 0.00037 0.00000 -0.03752 -0.03731 -3.05419 D11 -3.14052 -0.00004 0.00000 -0.06439 -0.06441 3.07825 D12 0.12611 0.00029 0.00000 -0.05178 -0.05169 0.07442 D13 -0.02459 -0.00020 0.00000 0.07002 0.07004 0.04545 D14 -3.04149 -0.00001 0.00000 0.00762 0.00803 -3.03345 D15 2.99057 -0.00047 0.00000 0.05808 0.05807 3.04864 D16 -0.02632 -0.00028 0.00000 -0.00432 -0.00394 -0.03026 D17 -0.04810 0.00002 0.00000 -0.05829 -0.05815 -0.10625 D18 -2.79453 -0.00025 0.00000 0.02598 0.02576 -2.76877 D19 -3.05962 0.00032 0.00000 -0.04594 -0.04572 -3.10534 D20 0.47713 0.00005 0.00000 0.03833 0.03819 0.51532 D21 0.03730 0.00023 0.00000 -0.05273 -0.05267 -0.01537 D22 -3.11547 0.00016 0.00000 -0.03608 -0.03613 3.13158 D23 3.05483 -0.00009 0.00000 0.00780 0.00823 3.06306 D24 -0.09794 -0.00017 0.00000 0.02444 0.02477 -0.07317 D25 -0.38310 -0.00023 0.00000 0.20578 0.20538 -0.17772 D26 1.04216 -0.00136 0.00000 0.00092 0.00122 1.04338 D27 2.90392 -0.00070 0.00000 0.16979 0.16995 3.07388 D28 2.88616 0.00002 0.00000 0.14282 0.14239 3.02854 D29 -1.97177 -0.00110 0.00000 -0.06203 -0.06177 -2.03354 D30 -0.11001 -0.00045 0.00000 0.10684 0.10696 -0.00304 D31 -0.02382 -0.00010 0.00000 0.01097 0.01106 -0.01275 D32 3.12551 -0.00008 0.00000 0.01854 0.01853 -3.13915 D33 3.12944 -0.00002 0.00000 -0.00639 -0.00620 3.12324 D34 -0.00442 0.00001 0.00000 0.00118 0.00126 -0.00316 D35 -0.69782 -0.00031 0.00000 -0.13048 -0.13498 -0.83280 D36 1.45119 -0.00001 0.00000 -0.12283 -0.11399 1.33720 D37 -2.87556 -0.00019 0.00000 -0.17608 -0.18043 -3.05600 D38 1.77942 -0.00004 0.00000 0.13661 0.13661 1.91603 Item Value Threshold Converged? Maximum Force 0.001911 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.341716 0.001800 NO RMS Displacement 0.093993 0.001200 NO Predicted change in Energy=-2.492423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.542843 -1.072301 -0.312889 2 6 0 -1.451840 -1.372527 0.432985 3 6 0 -0.501470 -0.344662 0.837434 4 6 0 -0.727789 1.016130 0.357737 5 6 0 -1.918506 1.273113 -0.445670 6 6 0 -2.787163 0.283161 -0.759659 7 1 0 0.836725 -1.699541 1.834063 8 1 0 -3.258634 -1.840072 -0.608130 9 1 0 -1.242962 -2.395957 0.744468 10 6 0 0.657009 -0.681260 1.508681 11 6 0 0.191210 1.996909 0.595305 12 1 0 -2.075052 2.296965 -0.786368 13 1 0 -3.675466 0.468816 -1.360334 14 1 0 1.036780 1.882296 1.267327 15 8 0 1.804731 -1.583424 -1.006585 16 8 0 1.804440 0.967452 -0.460727 17 16 0 2.040403 -0.441650 -0.177651 18 1 0 1.205796 0.036360 2.111749 19 1 0 0.096740 3.001785 0.208855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355269 0.000000 3 C 2.453549 1.457150 0.000000 4 C 2.847052 2.497117 1.460508 0.000000 5 C 2.430718 2.826521 2.504304 1.459216 0.000000 6 C 1.447954 2.438604 2.858191 2.454962 1.353942 7 H 4.052692 2.703236 2.149356 3.464406 4.650285 8 H 1.090411 2.137060 3.453673 3.936492 3.393266 9 H 2.135360 1.089982 2.183177 3.472363 3.915975 10 C 3.702713 2.466215 1.380560 2.474565 3.777875 11 C 4.209502 3.752207 2.453851 1.364890 2.461384 12 H 3.434379 3.916680 3.477223 2.182804 1.090346 13 H 2.180600 3.398684 3.945400 3.455448 2.137853 14 H 4.903104 4.181295 2.740505 2.165941 3.469752 15 O 4.432140 3.566804 3.202109 3.877205 4.726195 16 O 4.804302 4.108233 2.953656 2.661660 3.735502 17 S 4.628408 3.665402 2.738782 3.174059 4.322638 18 H 4.600032 3.444741 2.164213 2.788415 4.222702 19 H 4.882396 4.645744 3.457119 2.155188 2.734579 6 7 8 9 10 6 C 0.000000 7 H 4.877608 0.000000 8 H 2.180221 4.770327 0.000000 9 H 3.438695 2.448941 2.490274 0.000000 10 C 4.235303 1.084005 4.599565 2.670973 0.000000 11 C 3.693720 3.951576 5.298311 4.623459 2.867719 12 H 2.136170 5.596174 4.306705 5.005931 4.647712 13 H 1.088284 5.938502 2.463843 4.307458 5.322054 14 H 4.613940 3.631910 5.985311 4.875864 2.602748 15 O 4.962923 3.003298 5.085499 3.607607 2.908217 16 O 4.651928 3.649025 5.791255 4.695921 2.813079 17 S 4.916246 2.660474 5.497335 3.930662 2.194290 18 H 4.924390 1.796295 5.554267 3.712417 1.086203 19 H 4.079930 5.029049 5.947233 5.587244 3.945664 11 12 13 14 15 11 C 0.000000 12 H 2.671142 0.000000 13 H 4.594647 2.496576 0.000000 14 H 1.086157 3.751415 5.577436 0.000000 15 O 4.241259 5.491687 5.862541 4.215642 0.000000 16 O 2.185748 4.113891 5.575599 2.100573 2.608626 17 S 3.156508 4.980714 5.907525 2.914780 1.430497 18 H 2.678197 4.926803 6.005756 2.036933 3.564608 19 H 1.080760 2.490767 4.807060 1.804797 5.041693 16 17 18 19 16 O 0.000000 17 S 1.456495 0.000000 18 H 2.800525 2.483227 0.000000 19 H 2.739176 3.972965 3.693881 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.445256 -1.272440 -0.202860 2 6 0 -1.308318 -1.437804 0.516013 3 6 0 -0.445017 -0.310301 0.842719 4 6 0 -0.811288 1.001008 0.314138 5 6 0 -2.045259 1.111652 -0.456825 6 6 0 -2.827917 0.033421 -0.697703 7 1 0 1.043446 -1.490920 1.847881 8 1 0 -3.095767 -2.114863 -0.439833 9 1 0 -0.995913 -2.422732 0.862969 10 6 0 0.760105 -0.509086 1.486234 11 6 0 0.019927 2.071232 0.477320 12 1 0 -2.306537 2.100443 -0.834820 13 1 0 -3.747969 0.109876 -1.273915 14 1 0 0.893106 2.064795 1.123273 15 8 0 1.907103 -1.416190 -1.027586 16 8 0 1.687689 1.146191 -0.590557 17 16 0 2.061874 -0.221227 -0.256592 18 1 0 1.258696 0.282205 2.038594 19 1 0 -0.179248 3.044725 0.052251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6867575 0.8198802 0.6815851 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 341.5917343903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\optimise to TS\optimise to TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999549 0.019355 -0.005043 -0.022381 Ang= 3.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.309361280227E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000473135 -0.000529139 -0.000151376 2 6 -0.000425797 -0.000076788 -0.000207033 3 6 0.000605813 -0.001018947 -0.003332127 4 6 -0.002031618 0.001422992 0.005036799 5 6 -0.000411082 -0.000045901 -0.000595188 6 6 -0.000020845 0.000741033 -0.000034597 7 1 -0.000524052 -0.001402118 0.000628329 8 1 -0.000065756 0.000044881 0.000083851 9 1 -0.000262087 0.000055373 0.000562215 10 6 -0.002992056 -0.001065553 0.004980199 11 6 0.000182705 -0.000477528 0.000594677 12 1 -0.000003249 0.000014159 0.000051081 13 1 -0.000091094 0.000007392 0.000185350 14 1 -0.001692942 0.002338470 0.002152799 15 8 -0.000206936 -0.000541853 -0.000690773 16 8 0.001384175 -0.001482328 0.000917510 17 16 0.005523527 0.002002366 -0.007874879 18 1 -0.000484725 0.000760380 0.001315569 19 1 0.001042884 -0.000746892 -0.003622406 ------------------------------------------------------------------- Cartesian Forces: Max 0.007874879 RMS 0.001951301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026770535 RMS 0.005025840 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.11649 0.00557 0.00849 0.00915 0.01144 Eigenvalues --- 0.01633 0.02013 0.02255 0.02292 0.02519 Eigenvalues --- 0.02695 0.02763 0.03036 0.03258 0.04585 Eigenvalues --- 0.05160 0.06614 0.07452 0.07957 0.09307 Eigenvalues --- 0.10269 0.10540 0.10824 0.10947 0.11170 Eigenvalues --- 0.11276 0.14471 0.14887 0.15049 0.16554 Eigenvalues --- 0.20310 0.21707 0.25869 0.26274 0.26341 Eigenvalues --- 0.26789 0.27449 0.27525 0.27957 0.28077 Eigenvalues --- 0.31005 0.40775 0.41574 0.43595 0.46564 Eigenvalues --- 0.50308 0.62449 0.63304 0.66140 0.70299 Eigenvalues --- 0.83105 Eigenvectors required to have negative eigenvalues: R16 R19 D20 D18 D25 1 -0.71230 0.24301 0.24290 0.19395 -0.19200 R7 A28 D28 R9 D26 1 0.18382 -0.15947 -0.15140 0.14877 -0.14794 RFO step: Lambda0=3.168858639D-03 Lambda=-6.64747249D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06291759 RMS(Int)= 0.00258975 Iteration 2 RMS(Cart)= 0.00273972 RMS(Int)= 0.00086401 Iteration 3 RMS(Cart)= 0.00001001 RMS(Int)= 0.00086398 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56109 -0.00069 0.00000 -0.00050 -0.00051 2.56057 R2 2.73624 -0.00050 0.00000 -0.00067 -0.00067 2.73557 R3 2.06058 -0.00001 0.00000 -0.00040 -0.00040 2.06017 R4 2.75361 0.00063 0.00000 0.00294 0.00293 2.75654 R5 2.05977 0.00006 0.00000 -0.00054 -0.00054 2.05922 R6 2.75996 0.00425 0.00000 -0.00396 -0.00396 2.75600 R7 2.60888 0.00043 0.00000 -0.00455 -0.00455 2.60433 R8 2.75752 0.00105 0.00000 -0.00209 -0.00208 2.75544 R9 2.57927 0.00350 0.00000 0.01063 0.01063 2.58990 R10 2.55858 -0.00074 0.00000 0.00080 0.00082 2.55940 R11 2.06046 0.00000 0.00000 -0.00003 -0.00003 2.06043 R12 2.05656 -0.00003 0.00000 -0.00079 -0.00079 2.05577 R13 2.04847 0.00142 0.00000 -0.00072 -0.00072 2.04776 R14 2.05263 0.00099 0.00000 -0.00336 -0.00336 2.04926 R15 2.05254 -0.00023 0.00000 -0.00211 -0.00211 2.05043 R16 4.13046 0.00865 0.00000 -0.16705 -0.16705 3.96342 R17 2.04234 0.00051 0.00000 0.00470 0.00470 2.04704 R18 2.70325 0.00087 0.00000 -0.00524 -0.00524 2.69801 R19 2.75238 -0.00222 0.00000 -0.00166 -0.00166 2.75072 A1 2.10950 -0.00008 0.00000 -0.00060 -0.00065 2.10884 A2 2.11938 0.00007 0.00000 0.00051 0.00053 2.11991 A3 2.05423 0.00002 0.00000 0.00015 0.00017 2.05440 A4 2.11944 0.00113 0.00000 0.00145 0.00138 2.12082 A5 2.11711 -0.00047 0.00000 0.00051 0.00053 2.11763 A6 2.04656 -0.00064 0.00000 -0.00185 -0.00184 2.04473 A7 2.05444 -0.00072 0.00000 -0.00118 -0.00124 2.05319 A8 2.10629 -0.00374 0.00000 -0.00251 -0.00250 2.10379 A9 2.11401 0.00488 0.00000 0.00467 0.00469 2.11870 A10 2.06163 -0.00195 0.00000 0.00130 0.00101 2.06265 A11 2.10367 0.01027 0.00000 0.00401 0.00374 2.10741 A12 2.11613 -0.00824 0.00000 -0.00765 -0.00788 2.10825 A13 2.12051 0.00159 0.00000 0.00165 0.00162 2.12213 A14 2.04268 -0.00082 0.00000 0.00029 0.00028 2.04296 A15 2.11998 -0.00077 0.00000 -0.00189 -0.00190 2.11808 A16 2.09977 -0.00001 0.00000 -0.00145 -0.00147 2.09830 A17 2.05752 -0.00002 0.00000 0.00085 0.00085 2.05837 A18 2.12580 0.00003 0.00000 0.00065 0.00066 2.12647 A19 2.11075 -0.00070 0.00000 0.00161 0.00143 2.11218 A20 2.13274 -0.00062 0.00000 0.00411 0.00393 2.13667 A21 1.95001 0.00060 0.00000 0.00836 0.00817 1.95819 A22 2.16041 0.00287 0.00000 0.00733 0.00426 2.16466 A23 1.64528 0.01792 0.00000 0.04509 0.04534 1.69062 A24 2.14961 -0.00328 0.00000 -0.01569 -0.01606 2.13355 A25 1.23941 0.00235 0.00000 0.10866 0.10888 1.34829 A26 1.96860 -0.00008 0.00000 0.00475 0.00742 1.97602 A27 1.90675 -0.01675 0.00000 -0.11627 -0.11697 1.78978 A28 2.07297 0.02677 0.00000 0.04077 0.04077 2.11374 A29 2.25607 -0.00067 0.00000 0.01050 0.01050 2.26656 D1 0.02330 -0.00093 0.00000 -0.00242 -0.00244 0.02086 D2 -3.10479 -0.00217 0.00000 -0.01177 -0.01176 -3.11655 D3 -3.13209 0.00036 0.00000 0.00215 0.00214 -3.12995 D4 0.02301 -0.00088 0.00000 -0.00720 -0.00718 0.01583 D5 0.00928 0.00080 0.00000 -0.00447 -0.00450 0.00478 D6 3.13626 0.00095 0.00000 -0.00038 -0.00036 3.13590 D7 -3.11902 -0.00045 0.00000 -0.00889 -0.00891 -3.12793 D8 0.00796 -0.00030 0.00000 -0.00479 -0.00478 0.00318 D9 -0.05036 -0.00033 0.00000 0.02277 0.02280 -0.02755 D10 -3.05419 -0.00409 0.00000 0.01446 0.01454 -3.03965 D11 3.07825 0.00086 0.00000 0.03178 0.03177 3.11002 D12 0.07442 -0.00290 0.00000 0.02347 0.02350 0.09792 D13 0.04545 0.00165 0.00000 -0.03564 -0.03565 0.00980 D14 -3.03345 0.00056 0.00000 0.00661 0.00678 -3.02668 D15 3.04864 0.00472 0.00000 -0.02790 -0.02792 3.02072 D16 -0.03026 0.00363 0.00000 0.01436 0.01451 -0.01575 D17 -0.10625 0.00116 0.00000 0.03568 0.03570 -0.07055 D18 -2.76877 0.00279 0.00000 -0.00191 -0.00195 -2.77072 D19 -3.10534 -0.00226 0.00000 0.02757 0.02762 -3.07772 D20 0.51532 -0.00063 0.00000 -0.01001 -0.01003 0.50529 D21 -0.01537 -0.00191 0.00000 0.03023 0.03026 0.01489 D22 3.13158 -0.00114 0.00000 0.01905 0.01904 -3.13256 D23 3.06306 -0.00011 0.00000 -0.01190 -0.01175 3.05131 D24 -0.07317 0.00066 0.00000 -0.02308 -0.02297 -0.09614 D25 -0.17772 -0.00117 0.00000 -0.15598 -0.15603 -0.33375 D26 1.04338 0.01347 0.00000 0.00565 0.00567 1.04905 D27 3.07388 0.00473 0.00000 -0.11292 -0.11281 2.96107 D28 3.02854 -0.00255 0.00000 -0.11272 -0.11283 2.91572 D29 -2.03354 0.01210 0.00000 0.04890 0.04887 -1.98467 D30 -0.00304 0.00335 0.00000 -0.06966 -0.06960 -0.07265 D31 -0.01275 0.00069 0.00000 -0.01000 -0.00996 -0.02271 D32 -3.13915 0.00054 0.00000 -0.01426 -0.01425 3.12978 D33 3.12324 -0.00011 0.00000 0.00168 0.00175 3.12499 D34 -0.00316 -0.00027 0.00000 -0.00258 -0.00255 -0.00570 D35 -0.83280 0.00318 0.00000 0.06100 0.05829 -0.77451 D36 1.33720 -0.00065 0.00000 0.03662 0.04219 1.37939 D37 -3.05600 0.00400 0.00000 0.09812 0.09526 -2.96074 D38 1.91603 0.00005 0.00000 -0.05987 -0.05987 1.85616 Item Value Threshold Converged? Maximum Force 0.026771 0.000450 NO RMS Force 0.005026 0.000300 NO Maximum Displacement 0.222623 0.001800 NO RMS Displacement 0.062875 0.001200 NO Predicted change in Energy=-2.074136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557530 -1.075396 -0.294100 2 6 0 -1.479363 -1.379190 0.468318 3 6 0 -0.512115 -0.360532 0.861476 4 6 0 -0.724914 0.997943 0.375444 5 6 0 -1.892450 1.255729 -0.459126 6 6 0 -2.773687 0.274979 -0.768767 7 1 0 0.816693 -1.734008 1.841552 8 1 0 -3.285642 -1.835328 -0.578503 9 1 0 -1.296290 -2.397349 0.810764 10 6 0 0.638505 -0.710143 1.534641 11 6 0 0.211848 1.974517 0.592450 12 1 0 -2.028978 2.275696 -0.819475 13 1 0 -3.651825 0.465171 -1.382080 14 1 0 0.984591 1.916589 1.351941 15 8 0 1.825213 -1.477391 -1.124392 16 8 0 1.789964 1.038309 -0.423393 17 16 0 2.064202 -0.379829 -0.243119 18 1 0 1.202813 -0.000148 2.129147 19 1 0 0.161075 2.941975 0.107812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354996 0.000000 3 C 2.455627 1.458700 0.000000 4 C 2.847017 2.495712 1.458412 0.000000 5 C 2.429755 2.823755 2.502322 1.458115 0.000000 6 C 1.447600 2.437607 2.859418 2.455477 1.354374 7 H 4.047241 2.698804 2.147724 3.462598 4.644471 8 H 1.090197 2.136947 3.455578 3.936340 3.392620 9 H 2.135184 1.089694 2.183146 3.470444 3.913184 10 C 3.700316 2.463744 1.378153 2.473905 3.774320 11 C 4.213952 3.758052 2.459462 1.370515 2.459784 12 H 3.432959 3.913909 3.475078 2.181987 1.090332 13 H 2.180489 3.397827 3.946278 3.455365 2.138277 14 H 4.920167 4.208802 2.768747 2.172525 3.463244 15 O 4.478774 3.669685 3.264069 3.857452 4.661925 16 O 4.835821 4.162685 2.984495 2.639011 3.689000 17 S 4.674058 3.749896 2.803197 3.171757 4.286818 18 H 4.600920 3.442990 2.162833 2.790662 4.225759 19 H 4.867403 4.636105 3.453658 2.153106 2.716948 6 7 8 9 10 6 C 0.000000 7 H 4.872435 0.000000 8 H 2.179838 4.764042 0.000000 9 H 3.437871 2.442794 2.490674 0.000000 10 C 4.233108 1.083626 4.596776 2.667226 0.000000 11 C 3.695235 3.959704 5.302687 4.629834 2.877005 12 H 2.135424 5.590764 4.305554 5.003186 4.644627 13 H 1.087866 5.932609 2.464167 4.307103 5.319357 14 H 4.617027 3.687108 6.003198 4.909720 2.655724 15 O 4.934283 3.143213 5.152374 3.786150 3.011213 16 O 4.639921 3.709848 5.834692 4.780361 2.866503 17 S 4.910219 2.781355 5.554439 4.058813 2.302640 18 H 4.928098 1.799464 5.553872 3.705432 1.084423 19 H 4.061292 5.029962 5.930726 5.579108 3.949905 11 12 13 14 15 11 C 0.000000 12 H 2.665622 0.000000 13 H 4.594003 2.495628 0.000000 14 H 1.085041 3.731702 5.574750 0.000000 15 O 4.179254 5.388268 5.817035 4.284620 0.000000 16 O 2.097349 4.033897 5.555235 2.138180 2.611779 17 S 3.110038 4.913057 5.889331 2.997217 1.427726 18 H 2.691236 4.931360 6.009389 2.079795 3.627003 19 H 1.083248 2.469842 4.784615 1.810374 4.880418 16 17 18 19 16 O 0.000000 17 S 1.455617 0.000000 18 H 2.817552 2.552214 0.000000 19 H 2.561133 3.844402 3.718482 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.502767 -1.199514 -0.236860 2 6 0 -1.399226 -1.420842 0.517611 3 6 0 -0.484696 -0.339334 0.866583 4 6 0 -0.778995 0.990394 0.344876 5 6 0 -1.970185 1.158753 -0.479031 6 6 0 -2.799817 0.122281 -0.746923 7 1 0 0.931296 -1.608025 1.865635 8 1 0 -3.191421 -2.006428 -0.488207 9 1 0 -1.155403 -2.416804 0.886450 10 6 0 0.692514 -0.605046 1.532074 11 6 0 0.105052 2.023008 0.519464 12 1 0 -2.167880 2.158549 -0.866519 13 1 0 -3.695346 0.245645 -1.352119 14 1 0 0.890001 2.030181 1.268542 15 8 0 1.883907 -1.384260 -1.121379 16 8 0 1.718766 1.145345 -0.492716 17 16 0 2.073581 -0.249603 -0.275815 18 1 0 1.224584 0.152202 2.097274 19 1 0 -0.005797 2.971435 0.007970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6692795 0.8092818 0.6841718 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 341.0631075893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\optimise to TS\optimise to TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 -0.015672 0.004747 0.013306 Ang= -2.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.517841185297E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9998 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 0.000291598 -0.000309240 0.000035027 2 6 -0.000309563 -0.000160827 -0.000335448 3 6 0.002073005 -0.000629981 -0.000901408 4 6 0.000063888 0.001082065 0.002192250 5 6 -0.000172584 -0.000024079 -0.000347718 6 6 0.000042108 0.000370987 0.000007540 7 1 0.000396785 0.000103605 -0.000615861 8 1 -0.000029740 0.000023902 0.000023546 9 1 -0.000159882 0.000075759 0.000277284 10 6 -0.001457016 0.000049871 0.000619331 11 6 -0.000562350 -0.000733106 -0.000555079 12 1 -0.000002357 0.000009263 0.000018586 13 1 -0.000032561 -0.000002984 0.000048178 14 1 -0.000774730 0.000599528 0.000678611 15 8 -0.000145503 0.000152178 0.000455898 16 8 0.000396983 -0.000257879 0.001047363 17 16 -0.000766691 0.000425890 -0.000730222 18 1 0.000424608 -0.000075970 -0.000730276 19 1 0.000724001 -0.000698984 -0.001187601 ------------------------------------------------------------------- Cartesian Forces: Max 0.002192250 RMS 0.000648413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001941204 RMS 0.000513489 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.11403 0.00484 0.00828 0.00905 0.01140 Eigenvalues --- 0.01626 0.01922 0.02226 0.02285 0.02467 Eigenvalues --- 0.02680 0.02757 0.03035 0.03256 0.04599 Eigenvalues --- 0.05168 0.06647 0.07472 0.07979 0.09388 Eigenvalues --- 0.10270 0.10595 0.10825 0.10948 0.11173 Eigenvalues --- 0.11277 0.14498 0.14888 0.15062 0.16576 Eigenvalues --- 0.20368 0.21885 0.25877 0.26275 0.26345 Eigenvalues --- 0.26789 0.27449 0.27527 0.27966 0.28077 Eigenvalues --- 0.31052 0.40791 0.41600 0.43622 0.46586 Eigenvalues --- 0.50332 0.62636 0.63309 0.66188 0.70314 Eigenvalues --- 0.83568 Eigenvectors required to have negative eigenvalues: R16 D20 R19 D25 D18 1 -0.70479 0.24198 0.23933 -0.20686 0.19444 R7 D28 A28 D26 R9 1 0.18145 -0.15846 -0.15488 -0.15402 0.14620 RFO step: Lambda0=1.031739307D-05 Lambda=-7.42817265D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04420786 RMS(Int)= 0.00149892 Iteration 2 RMS(Cart)= 0.00326723 RMS(Int)= 0.00017243 Iteration 3 RMS(Cart)= 0.00000917 RMS(Int)= 0.00017238 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56057 -0.00016 0.00000 -0.00344 -0.00343 2.55714 R2 2.73557 0.00028 0.00000 0.00388 0.00393 2.73950 R3 2.06017 0.00000 0.00000 -0.00018 -0.00018 2.05999 R4 2.75654 0.00028 0.00000 0.00636 0.00632 2.76286 R5 2.05922 -0.00001 0.00000 -0.00015 -0.00015 2.05907 R6 2.75600 0.00022 0.00000 0.00737 0.00732 2.76332 R7 2.60433 -0.00091 0.00000 -0.01241 -0.01241 2.59192 R8 2.75544 0.00021 0.00000 0.00662 0.00661 2.76205 R9 2.58990 -0.00118 0.00000 -0.01008 -0.01008 2.57982 R10 2.55940 -0.00015 0.00000 -0.00324 -0.00320 2.55620 R11 2.06043 0.00000 0.00000 0.00012 0.00012 2.06055 R12 2.05577 0.00000 0.00000 -0.00002 -0.00002 2.05575 R13 2.04776 -0.00021 0.00000 -0.00262 -0.00262 2.04514 R14 2.04926 -0.00023 0.00000 -0.00158 -0.00158 2.04769 R15 2.05043 -0.00011 0.00000 -0.00138 -0.00138 2.04905 R16 3.96342 -0.00091 0.00000 0.04076 0.04076 4.00418 R17 2.04704 -0.00013 0.00000 -0.00149 -0.00149 2.04556 R18 2.69801 -0.00037 0.00000 -0.00502 -0.00502 2.69300 R19 2.75072 -0.00077 0.00000 -0.01371 -0.01371 2.73701 A1 2.10884 0.00005 0.00000 -0.00018 -0.00025 2.10859 A2 2.11991 0.00000 0.00000 0.00174 0.00177 2.12168 A3 2.05440 -0.00005 0.00000 -0.00152 -0.00149 2.05292 A4 2.12082 0.00000 0.00000 0.00304 0.00288 2.12369 A5 2.11763 0.00002 0.00000 0.00047 0.00054 2.11817 A6 2.04473 -0.00002 0.00000 -0.00348 -0.00341 2.04131 A7 2.05319 -0.00008 0.00000 -0.00218 -0.00240 2.05080 A8 2.10379 0.00006 0.00000 -0.00346 -0.00338 2.10041 A9 2.11870 -0.00001 0.00000 0.00629 0.00641 2.12511 A10 2.06265 0.00003 0.00000 -0.00308 -0.00338 2.05927 A11 2.10741 -0.00020 0.00000 0.01082 0.01076 2.11818 A12 2.10825 0.00012 0.00000 -0.01038 -0.01038 2.09787 A13 2.12213 -0.00004 0.00000 0.00287 0.00277 2.12490 A14 2.04296 0.00001 0.00000 -0.00306 -0.00302 2.03993 A15 2.11808 0.00003 0.00000 0.00015 0.00018 2.11827 A16 2.09830 0.00004 0.00000 0.00003 0.00000 2.09830 A17 2.05837 -0.00004 0.00000 -0.00155 -0.00154 2.05683 A18 2.12647 0.00000 0.00000 0.00156 0.00158 2.12804 A19 2.11218 0.00023 0.00000 0.00963 0.00885 2.12103 A20 2.13667 0.00030 0.00000 0.01051 0.00974 2.14641 A21 1.95819 -0.00004 0.00000 0.00626 0.00544 1.96363 A22 2.16466 -0.00016 0.00000 -0.00321 -0.00347 2.16119 A23 1.69062 -0.00126 0.00000 0.01687 0.01693 1.70755 A24 2.13355 0.00020 0.00000 0.00466 0.00445 2.13800 A25 1.34829 0.00052 0.00000 0.01551 0.01557 1.36386 A26 1.97602 0.00003 0.00000 0.00291 0.00285 1.97887 A27 1.78978 0.00033 0.00000 -0.06562 -0.06560 1.72417 A28 2.11374 -0.00194 0.00000 0.00496 0.00496 2.11870 A29 2.26656 0.00042 0.00000 0.01539 0.01539 2.28195 D1 0.02086 0.00007 0.00000 -0.00909 -0.00913 0.01173 D2 -3.11655 0.00009 0.00000 -0.01730 -0.01727 -3.13382 D3 -3.12995 -0.00001 0.00000 -0.00357 -0.00362 -3.13357 D4 0.01583 0.00001 0.00000 -0.01178 -0.01176 0.00407 D5 0.00478 -0.00013 0.00000 -0.00994 -0.01000 -0.00521 D6 3.13590 -0.00009 0.00000 -0.00546 -0.00548 3.13042 D7 -3.12793 -0.00005 0.00000 -0.01527 -0.01531 3.13994 D8 0.00318 -0.00001 0.00000 -0.01080 -0.01079 -0.00760 D9 -0.02755 0.00026 0.00000 0.03783 0.03790 0.01035 D10 -3.03965 0.00049 0.00000 0.03172 0.03184 -3.00781 D11 3.11002 0.00024 0.00000 0.04571 0.04571 -3.12746 D12 0.09792 0.00047 0.00000 0.03960 0.03965 0.13757 D13 0.00980 -0.00052 0.00000 -0.04727 -0.04721 -0.03741 D14 -3.02668 0.00002 0.00000 -0.01827 -0.01807 -3.04475 D15 3.02072 -0.00075 0.00000 -0.04188 -0.04183 2.97889 D16 -0.01575 -0.00021 0.00000 -0.01287 -0.01270 -0.02845 D17 -0.07055 0.00050 0.00000 0.03423 0.03431 -0.03624 D18 -2.77072 -0.00082 0.00000 -0.04002 -0.04016 -2.81088 D19 -3.07772 0.00074 0.00000 0.02855 0.02869 -3.04903 D20 0.50529 -0.00057 0.00000 -0.04570 -0.04578 0.45951 D21 0.01489 0.00049 0.00000 0.03047 0.03048 0.04536 D22 -3.13256 0.00029 0.00000 0.02279 0.02274 -3.10982 D23 3.05131 -0.00007 0.00000 0.00278 0.00302 3.05433 D24 -0.09614 -0.00027 0.00000 -0.00490 -0.00472 -0.10086 D25 -0.33375 -0.00107 0.00000 -0.05654 -0.05652 -0.39027 D26 1.04905 -0.00128 0.00000 -0.02660 -0.02662 1.02242 D27 2.96107 -0.00170 0.00000 -0.09389 -0.09393 2.86714 D28 2.91572 -0.00051 0.00000 -0.02726 -0.02721 2.88850 D29 -1.98467 -0.00072 0.00000 0.00268 0.00269 -1.98199 D30 -0.07265 -0.00114 0.00000 -0.06461 -0.06462 -0.13726 D31 -0.02271 -0.00016 0.00000 -0.00139 -0.00137 -0.02408 D32 3.12978 -0.00020 0.00000 -0.00602 -0.00606 3.12372 D33 3.12499 0.00004 0.00000 0.00663 0.00673 3.13172 D34 -0.00570 0.00001 0.00000 0.00200 0.00203 -0.00367 D35 -0.77451 0.00025 0.00000 0.11866 0.11862 -0.65588 D36 1.37939 0.00033 0.00000 0.11206 0.11226 1.49166 D37 -2.96074 0.00039 0.00000 0.12765 0.12748 -2.83325 D38 1.85616 -0.00061 0.00000 -0.10998 -0.10998 1.74619 Item Value Threshold Converged? Maximum Force 0.001941 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.134374 0.001800 NO RMS Displacement 0.044544 0.001200 NO Predicted change in Energy=-4.038200D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556845 -1.080438 -0.285002 2 6 0 -1.493131 -1.379452 0.496148 3 6 0 -0.512289 -0.365034 0.878863 4 6 0 -0.727596 0.998431 0.396284 5 6 0 -1.877225 1.245220 -0.471913 6 6 0 -2.755196 0.265332 -0.786129 7 1 0 0.828577 -1.752016 1.818646 8 1 0 -3.291044 -1.836682 -0.563145 9 1 0 -1.331467 -2.389420 0.871760 10 6 0 0.635568 -0.724820 1.537822 11 6 0 0.194391 1.982058 0.611089 12 1 0 -2.003314 2.261658 -0.845972 13 1 0 -3.620820 0.449587 -1.418724 14 1 0 0.934294 1.953314 1.403207 15 8 0 1.754105 -1.416711 -1.194602 16 8 0 1.835223 1.056855 -0.359214 17 16 0 2.054723 -0.372178 -0.272967 18 1 0 1.238849 -0.021021 2.098967 19 1 0 0.185305 2.916907 0.065472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353179 0.000000 3 C 2.458983 1.462042 0.000000 4 C 2.851666 2.500069 1.462285 0.000000 5 C 2.430124 2.823752 2.506106 1.461615 0.000000 6 C 1.449679 2.437695 2.863598 2.459003 1.352681 7 H 4.041959 2.697801 2.145887 3.465509 4.642354 8 H 1.090100 2.136271 3.459280 3.940767 3.391951 9 H 2.133796 1.089613 2.183860 3.473943 3.913301 10 C 3.693326 2.458656 1.371586 2.476069 3.772827 11 C 4.213212 3.763069 2.465753 1.365182 2.451003 12 H 3.433757 3.913982 3.478178 2.183208 1.090397 13 H 2.181363 3.396937 3.950378 3.459224 2.137665 14 H 4.923591 4.221668 2.782495 2.165081 3.452841 15 O 4.418681 3.661225 3.246817 3.810862 4.560122 16 O 4.885058 4.212503 3.010883 2.672495 3.718932 17 S 4.665655 3.767414 2.813594 3.172974 4.256262 18 H 4.605754 3.446459 2.161824 2.793800 4.233522 19 H 4.860142 4.632638 3.452445 2.150203 2.708754 6 7 8 9 10 6 C 0.000000 7 H 4.868057 0.000000 8 H 2.180670 4.759346 0.000000 9 H 3.438504 2.443085 2.490867 0.000000 10 C 4.228289 1.082242 4.590053 2.661534 0.000000 11 C 3.687740 3.975387 5.301873 4.637458 2.894937 12 H 2.134063 5.588325 4.305187 5.003450 4.643837 13 H 1.087857 5.926615 2.463289 4.306672 5.313873 14 H 4.610294 3.730046 6.007004 4.927013 2.698103 15 O 4.830105 3.169968 5.101828 3.838850 3.032487 16 O 4.677682 3.694072 5.890057 4.839426 2.865708 17 S 4.879044 2.789666 5.550334 4.104382 2.327513 18 H 4.935400 1.800902 5.559083 3.704306 1.083589 19 H 4.050014 5.028545 5.922565 5.577438 3.953824 11 12 13 14 15 11 C 0.000000 12 H 2.651624 0.000000 13 H 4.585242 2.495591 0.000000 14 H 1.084313 3.712603 5.565390 0.000000 15 O 4.152693 5.269738 5.694131 4.333332 0.000000 16 O 2.118919 4.052512 5.591042 2.172888 2.612083 17 S 3.128069 4.871662 5.848064 3.077797 1.425072 18 H 2.704995 4.939120 6.017642 2.115381 3.614006 19 H 1.082462 2.459702 4.772536 1.810810 4.777987 16 17 18 19 16 O 0.000000 17 S 1.448362 0.000000 18 H 2.749570 2.532792 0.000000 19 H 2.522376 3.798334 3.725115 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.519413 -1.163049 -0.226721 2 6 0 -1.437780 -1.394654 0.552715 3 6 0 -0.490389 -0.332341 0.886644 4 6 0 -0.759628 1.003688 0.356724 5 6 0 -1.926108 1.176834 -0.506793 6 6 0 -2.771256 0.155225 -0.774717 7 1 0 0.909074 -1.634678 1.861454 8 1 0 -3.228601 -1.954839 -0.468465 9 1 0 -1.235986 -2.383547 0.963355 10 6 0 0.676290 -0.626175 1.545255 11 6 0 0.128368 2.026908 0.524672 12 1 0 -2.092571 2.173516 -0.916525 13 1 0 -3.649299 0.284817 -1.403747 14 1 0 0.876772 2.054061 1.308820 15 8 0 1.791480 -1.378778 -1.172449 16 8 0 1.791667 1.125448 -0.429595 17 16 0 2.063468 -0.290643 -0.293350 18 1 0 1.259396 0.119084 2.073214 19 1 0 0.080043 2.939909 -0.054825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6539063 0.8107550 0.6898294 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 341.0298841188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\optimise to TS\optimise to TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.001308 -0.000068 0.009234 Ang= -1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.531592823961E-02 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9998 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 -0.000322071 0.000358416 -0.000199194 2 6 0.000377647 0.000171182 0.000325427 3 6 -0.001852631 0.000534942 -0.000203018 4 6 -0.001483326 -0.001386014 -0.001817176 5 6 0.000339218 -0.000018965 0.000450461 6 6 -0.000148777 -0.000514348 -0.000006679 7 1 -0.000309041 -0.000263191 0.000457191 8 1 0.000014770 0.000000812 -0.000010682 9 1 0.000092101 -0.000037315 -0.000111243 10 6 0.000975030 -0.000028167 0.000720020 11 6 0.001907104 0.000453622 0.000890817 12 1 0.000006868 -0.000010067 -0.000008259 13 1 0.000026253 -0.000009449 -0.000019099 14 1 0.000499000 -0.000070679 -0.000187843 15 8 0.000082235 -0.000158920 -0.000319350 16 8 -0.000022171 0.000970284 -0.000635997 17 16 0.000931316 -0.000943571 -0.000435335 18 1 -0.000275250 0.000196204 0.000536806 19 1 -0.000838275 0.000755223 0.000573154 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907104 RMS 0.000656449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003530367 RMS 0.000809919 Search for a saddle point. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08926 0.00468 0.00842 0.00916 0.01145 Eigenvalues --- 0.01615 0.01874 0.02217 0.02292 0.02452 Eigenvalues --- 0.02598 0.02753 0.03035 0.03254 0.04600 Eigenvalues --- 0.05152 0.06631 0.07476 0.07938 0.09368 Eigenvalues --- 0.10268 0.10567 0.10826 0.10947 0.11172 Eigenvalues --- 0.11277 0.14491 0.14888 0.15056 0.16581 Eigenvalues --- 0.20356 0.21429 0.25877 0.26276 0.26344 Eigenvalues --- 0.26788 0.27449 0.27522 0.27960 0.28077 Eigenvalues --- 0.31058 0.40784 0.41603 0.43619 0.46588 Eigenvalues --- 0.50348 0.62671 0.63310 0.66195 0.70315 Eigenvalues --- 0.83707 Eigenvectors required to have negative eigenvalues: R16 D20 R19 D18 R7 1 -0.69677 0.27807 0.23419 0.22736 0.18178 D25 D26 A29 R6 R9 1 -0.17727 -0.15140 -0.15087 -0.14026 0.13808 RFO step: Lambda0=3.816220594D-05 Lambda=-2.08442389D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01150358 RMS(Int)= 0.00013263 Iteration 2 RMS(Cart)= 0.00025003 RMS(Int)= 0.00002158 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55714 0.00022 0.00000 0.00166 0.00166 2.55879 R2 2.73950 -0.00041 0.00000 -0.00205 -0.00204 2.73745 R3 2.05999 -0.00001 0.00000 0.00002 0.00002 2.06001 R4 2.76286 -0.00028 0.00000 -0.00282 -0.00282 2.76004 R5 2.05907 0.00001 0.00000 -0.00005 -0.00005 2.05902 R6 2.76332 -0.00015 0.00000 -0.00372 -0.00373 2.75959 R7 2.59192 0.00118 0.00000 0.00515 0.00515 2.59708 R8 2.76205 -0.00030 0.00000 -0.00369 -0.00369 2.75836 R9 2.57982 0.00244 0.00000 0.00637 0.00637 2.58620 R10 2.55620 0.00027 0.00000 0.00175 0.00176 2.55795 R11 2.06055 -0.00001 0.00000 -0.00004 -0.00004 2.06051 R12 2.05575 -0.00001 0.00000 -0.00008 -0.00008 2.05567 R13 2.04514 0.00031 0.00000 0.00084 0.00084 2.04598 R14 2.04769 0.00025 0.00000 0.00032 0.00032 2.04800 R15 2.04905 0.00021 0.00000 0.00060 0.00060 2.04966 R16 4.00418 0.00146 0.00000 -0.02700 -0.02700 3.97718 R17 2.04556 0.00037 0.00000 0.00149 0.00149 2.04705 R18 2.69300 0.00031 0.00000 0.00154 0.00154 2.69454 R19 2.73701 0.00120 0.00000 0.00695 0.00695 2.74395 A1 2.10859 -0.00009 0.00000 0.00003 0.00002 2.10861 A2 2.12168 0.00004 0.00000 -0.00072 -0.00072 2.12096 A3 2.05292 0.00005 0.00000 0.00069 0.00069 2.05361 A4 2.12369 0.00006 0.00000 -0.00135 -0.00137 2.12233 A5 2.11817 -0.00002 0.00000 -0.00002 -0.00002 2.11816 A6 2.04131 -0.00004 0.00000 0.00138 0.00139 2.04270 A7 2.05080 0.00007 0.00000 0.00131 0.00129 2.05209 A8 2.10041 -0.00015 0.00000 0.00195 0.00195 2.10236 A9 2.12511 0.00015 0.00000 -0.00321 -0.00320 2.12191 A10 2.05927 -0.00009 0.00000 0.00155 0.00152 2.06079 A11 2.11818 0.00047 0.00000 -0.00523 -0.00525 2.11293 A12 2.09787 -0.00031 0.00000 0.00492 0.00491 2.10278 A13 2.12490 0.00013 0.00000 -0.00111 -0.00111 2.12379 A14 2.03993 -0.00006 0.00000 0.00148 0.00148 2.04142 A15 2.11827 -0.00006 0.00000 -0.00034 -0.00034 2.11793 A16 2.09830 -0.00006 0.00000 -0.00004 -0.00004 2.09826 A17 2.05683 0.00003 0.00000 0.00076 0.00076 2.05759 A18 2.12804 0.00003 0.00000 -0.00073 -0.00073 2.12731 A19 2.12103 -0.00018 0.00000 -0.00300 -0.00307 2.11796 A20 2.14641 -0.00025 0.00000 -0.00300 -0.00307 2.14334 A21 1.96363 0.00015 0.00000 -0.00065 -0.00073 1.96290 A22 2.16119 0.00025 0.00000 0.00313 0.00308 2.16427 A23 1.70755 0.00256 0.00000 -0.00242 -0.00241 1.70514 A24 2.13800 -0.00037 0.00000 -0.00456 -0.00464 2.13337 A25 1.36386 0.00003 0.00000 -0.00121 -0.00120 1.36266 A26 1.97887 0.00000 0.00000 -0.00059 -0.00066 1.97821 A27 1.72417 -0.00167 0.00000 0.02354 0.02356 1.74773 A28 2.11870 0.00353 0.00000 -0.00186 -0.00186 2.11684 A29 2.28195 -0.00018 0.00000 -0.00523 -0.00523 2.27672 D1 0.01173 -0.00017 0.00000 0.00210 0.00210 0.01383 D2 -3.13382 -0.00033 0.00000 0.00428 0.00428 -3.12954 D3 -3.13357 0.00004 0.00000 0.00077 0.00076 -3.13281 D4 0.00407 -0.00012 0.00000 0.00294 0.00294 0.00701 D5 -0.00521 0.00018 0.00000 0.00260 0.00259 -0.00262 D6 3.13042 0.00017 0.00000 0.00126 0.00125 3.13168 D7 3.13994 -0.00002 0.00000 0.00389 0.00388 -3.13936 D8 -0.00760 -0.00003 0.00000 0.00254 0.00255 -0.00506 D9 0.01035 -0.00022 0.00000 -0.01027 -0.01026 0.00009 D10 -3.00781 -0.00084 0.00000 -0.01044 -0.01043 -3.01824 D11 -3.12746 -0.00006 0.00000 -0.01235 -0.01235 -3.13981 D12 0.13757 -0.00068 0.00000 -0.01252 -0.01252 0.12505 D13 -0.03741 0.00058 0.00000 0.01354 0.01354 -0.02387 D14 -3.04475 0.00000 0.00000 0.00267 0.00271 -3.04205 D15 2.97889 0.00119 0.00000 0.01411 0.01411 2.99300 D16 -0.02845 0.00061 0.00000 0.00324 0.00327 -0.02518 D17 -0.03624 -0.00014 0.00000 -0.01053 -0.01052 -0.04675 D18 -2.81088 0.00081 0.00000 0.01224 0.01222 -2.79866 D19 -3.04903 -0.00078 0.00000 -0.01105 -0.01104 -3.06007 D20 0.45951 0.00017 0.00000 0.01171 0.01170 0.47121 D21 0.04536 -0.00060 0.00000 -0.00957 -0.00957 0.03580 D22 -3.10982 -0.00035 0.00000 -0.00661 -0.00662 -3.11644 D23 3.05433 0.00004 0.00000 0.00035 0.00039 3.05472 D24 -0.10086 0.00029 0.00000 0.00331 0.00334 -0.09752 D25 -0.39027 0.00072 0.00000 0.01546 0.01547 -0.37481 D26 1.02242 0.00244 0.00000 0.01252 0.01252 1.03495 D27 2.86714 0.00206 0.00000 0.03827 0.03826 2.90540 D28 2.88850 0.00010 0.00000 0.00464 0.00465 2.89316 D29 -1.98199 0.00182 0.00000 0.00170 0.00171 -1.98028 D30 -0.13726 0.00145 0.00000 0.02745 0.02744 -0.10982 D31 -0.02408 0.00021 0.00000 0.00136 0.00136 -0.02272 D32 3.12372 0.00022 0.00000 0.00275 0.00275 3.12647 D33 3.13172 -0.00004 0.00000 -0.00174 -0.00173 3.12999 D34 -0.00367 -0.00004 0.00000 -0.00035 -0.00034 -0.00401 D35 -0.65588 0.00027 0.00000 -0.03144 -0.03141 -0.68729 D36 1.49166 0.00011 0.00000 -0.02789 -0.02790 1.46375 D37 -2.83325 0.00039 0.00000 -0.03244 -0.03246 -2.86571 D38 1.74619 0.00039 0.00000 0.02468 0.02468 1.77087 Item Value Threshold Converged? Maximum Force 0.003530 0.000450 NO RMS Force 0.000810 0.000300 NO Maximum Displacement 0.032946 0.001800 NO RMS Displacement 0.011501 0.001200 NO Predicted change in Energy=-8.605697D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556891 -1.079741 -0.287410 2 6 0 -1.489511 -1.380205 0.489691 3 6 0 -0.512217 -0.364898 0.873421 4 6 0 -0.725086 0.995877 0.388145 5 6 0 -1.878693 1.246461 -0.470352 6 6 0 -2.758601 0.266475 -0.782840 7 1 0 0.823675 -1.745481 1.831856 8 1 0 -3.289918 -1.836836 -0.566378 9 1 0 -1.323121 -2.392075 0.857979 10 6 0 0.636298 -0.720015 1.539412 11 6 0 0.203917 1.976821 0.606426 12 1 0 -2.006805 2.263515 -0.841973 13 1 0 -3.626965 0.452766 -1.410998 14 1 0 0.951538 1.940374 1.391384 15 8 0 1.763804 -1.427841 -1.183628 16 8 0 1.821690 1.056636 -0.376198 17 16 0 2.054405 -0.372669 -0.269670 18 1 0 1.227505 -0.012357 2.108818 19 1 0 0.177086 2.924789 0.082906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354055 0.000000 3 C 2.457483 1.460548 0.000000 4 C 2.849574 2.498084 1.460314 0.000000 5 C 2.429946 2.823565 2.503889 1.459663 0.000000 6 C 1.448597 2.437515 2.861481 2.457319 1.353610 7 H 4.045087 2.699197 2.146908 3.463814 4.642701 8 H 1.090112 2.136647 3.457636 3.938748 3.392270 9 H 2.134555 1.089588 2.183403 3.472263 3.913063 10 C 3.696368 2.461062 1.374313 2.474484 3.772447 11 C 4.214686 3.761775 2.463287 1.368556 2.455634 12 H 3.433292 3.913773 3.476338 2.182406 1.090373 13 H 2.180845 3.397222 3.948266 3.457280 2.138041 14 H 4.924278 4.218770 2.779414 2.170169 3.458003 15 O 4.426374 3.658733 3.246778 3.813064 4.574761 16 O 4.872778 4.201430 3.004900 2.659696 3.706445 17 S 4.665225 3.761795 2.809674 3.167209 4.258065 18 H 4.604658 3.445977 2.162666 2.791033 4.229091 19 H 4.862924 4.634220 3.452838 2.151229 2.710924 6 7 8 9 10 6 C 0.000000 7 H 4.870041 0.000000 8 H 2.180153 4.762512 0.000000 9 H 3.438135 2.444433 2.491059 0.000000 10 C 4.229817 1.082688 4.593126 2.664481 0.000000 11 C 3.692135 3.967532 5.303426 4.634908 2.886233 12 H 2.134681 5.588652 4.305253 5.003176 4.643107 13 H 1.087816 5.929299 2.463587 4.306864 5.315613 14 H 4.614577 3.714282 6.007503 4.922267 2.683088 15 O 4.845977 3.174567 5.107679 3.824528 3.031045 16 O 4.665703 3.704510 5.876809 4.827695 2.869008 17 S 4.882303 2.795661 5.549199 4.093566 2.324749 18 H 4.932391 1.800973 5.558103 3.705853 1.083757 19 H 4.053938 5.028750 5.925771 5.578566 3.951820 11 12 13 14 15 11 C 0.000000 12 H 2.658448 0.000000 13 H 4.590032 2.495499 0.000000 14 H 1.084631 3.720766 5.570369 0.000000 15 O 4.150815 5.287753 5.713911 4.316866 0.000000 16 O 2.104633 4.041148 5.578827 2.159283 2.613029 17 S 3.116400 4.875492 5.853370 3.053782 1.425888 18 H 2.694763 4.934321 6.014260 2.098578 3.623728 19 H 1.083252 2.462126 4.776343 1.811343 4.802829 16 17 18 19 16 O 0.000000 17 S 1.452038 0.000000 18 H 2.769676 2.543776 0.000000 19 H 2.530908 3.810756 3.719479 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.517420 -1.166475 -0.228815 2 6 0 -1.431083 -1.398752 0.545385 3 6 0 -0.489379 -0.334255 0.881897 4 6 0 -0.759402 0.999576 0.352277 5 6 0 -1.930853 1.175909 -0.500498 6 6 0 -2.775843 0.152883 -0.768210 7 1 0 0.908583 -1.628651 1.871571 8 1 0 -3.223829 -1.960160 -0.472527 9 1 0 -1.222121 -2.390017 0.946544 10 6 0 0.678938 -0.621939 1.545985 11 6 0 0.133602 2.022111 0.525224 12 1 0 -2.101802 2.173687 -0.905627 13 1 0 -3.657357 0.283921 -1.391992 14 1 0 0.890399 2.041648 1.301949 15 8 0 1.803638 -1.381733 -1.164180 16 8 0 1.774879 1.129986 -0.444210 17 16 0 2.063320 -0.284838 -0.290944 18 1 0 1.248631 0.127202 2.083356 19 1 0 0.064882 2.949399 -0.030519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6566830 0.8115174 0.6898280 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 341.0980600402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\optimise to TS\optimise to TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000021 -0.000219 -0.001061 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.540623747833E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9998 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 0.000015720 -0.000023826 0.000038844 2 6 -0.000022928 -0.000003887 -0.000008404 3 6 -0.000006249 0.000031167 0.000052799 4 6 0.000138790 0.000227281 -0.000007656 5 6 -0.000039444 -0.000029462 -0.000016000 6 6 0.000029997 0.000046069 -0.000008287 7 1 -0.000021313 -0.000010271 0.000012060 8 1 0.000000504 -0.000002921 -0.000000378 9 1 0.000017108 -0.000008803 -0.000028606 10 6 -0.000016149 0.000001539 -0.000002195 11 6 0.000036513 -0.000181499 0.000009299 12 1 -0.000001963 0.000000844 0.000001055 13 1 -0.000005912 0.000003860 0.000006167 14 1 -0.000050293 -0.000021437 -0.000003183 15 8 0.000026371 -0.000016509 -0.000060206 16 8 -0.000122534 -0.000183548 -0.000071439 17 16 0.000100462 0.000165246 0.000033731 18 1 -0.000030842 0.000011786 0.000047867 19 1 -0.000047838 -0.000005630 0.000004531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227281 RMS 0.000062935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000447514 RMS 0.000072141 Search for a saddle point. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09036 0.00218 0.00780 0.00904 0.01133 Eigenvalues --- 0.01628 0.02000 0.02225 0.02287 0.02411 Eigenvalues --- 0.02633 0.02759 0.03033 0.03253 0.04595 Eigenvalues --- 0.05177 0.06626 0.07469 0.07981 0.09381 Eigenvalues --- 0.10269 0.10484 0.10826 0.10947 0.11170 Eigenvalues --- 0.11277 0.14487 0.14888 0.15068 0.16580 Eigenvalues --- 0.20436 0.22092 0.25882 0.26276 0.26344 Eigenvalues --- 0.26789 0.27450 0.27524 0.27976 0.28077 Eigenvalues --- 0.31050 0.40803 0.41623 0.43647 0.46666 Eigenvalues --- 0.50335 0.62876 0.63312 0.66243 0.70344 Eigenvalues --- 0.84452 Eigenvectors required to have negative eigenvalues: R16 D20 R19 D18 D25 1 -0.71217 0.25527 0.23229 0.21196 -0.18748 R7 D28 A29 A28 R9 1 0.17658 -0.14961 -0.14398 -0.14123 0.14028 RFO step: Lambda0=6.732067270D-07 Lambda=-1.16056049D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01151552 RMS(Int)= 0.00011362 Iteration 2 RMS(Cart)= 0.00021371 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55879 -0.00003 0.00000 -0.00011 -0.00011 2.55868 R2 2.73745 0.00002 0.00000 0.00013 0.00013 2.73758 R3 2.06001 0.00000 0.00000 0.00001 0.00001 2.06002 R4 2.76004 0.00001 0.00000 0.00017 0.00017 2.76021 R5 2.05902 0.00000 0.00000 0.00008 0.00008 2.05910 R6 2.75959 0.00001 0.00000 -0.00011 -0.00011 2.75948 R7 2.59708 -0.00003 0.00000 0.00017 0.00017 2.59724 R8 2.75836 0.00002 0.00000 0.00000 0.00000 2.75836 R9 2.58620 -0.00023 0.00000 -0.00044 -0.00044 2.58576 R10 2.55795 -0.00004 0.00000 -0.00014 -0.00014 2.55781 R11 2.06051 0.00000 0.00000 -0.00001 -0.00001 2.06050 R12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04598 0.00001 0.00000 0.00020 0.00020 2.04619 R14 2.04800 0.00002 0.00000 -0.00006 -0.00006 2.04794 R15 2.04966 -0.00004 0.00000 -0.00029 -0.00029 2.04936 R16 3.97718 0.00006 0.00000 -0.01195 -0.01195 3.96523 R17 2.04705 -0.00001 0.00000 -0.00012 -0.00012 2.04693 R18 2.69454 0.00005 0.00000 0.00008 0.00008 2.69462 R19 2.74395 -0.00013 0.00000 -0.00082 -0.00082 2.74314 A1 2.10861 0.00000 0.00000 0.00002 0.00001 2.10863 A2 2.12096 0.00000 0.00000 -0.00001 -0.00001 2.12094 A3 2.05361 0.00000 0.00000 -0.00001 -0.00001 2.05360 A4 2.12233 0.00001 0.00000 0.00012 0.00011 2.12244 A5 2.11816 0.00000 0.00000 -0.00014 -0.00014 2.11802 A6 2.04270 0.00000 0.00000 0.00002 0.00003 2.04273 A7 2.05209 0.00000 0.00000 -0.00027 -0.00028 2.05181 A8 2.10236 -0.00004 0.00000 -0.00063 -0.00062 2.10174 A9 2.12191 0.00004 0.00000 0.00074 0.00074 2.12266 A10 2.06079 -0.00001 0.00000 0.00034 0.00033 2.06113 A11 2.11293 0.00005 0.00000 -0.00117 -0.00117 2.11176 A12 2.10278 -0.00004 0.00000 0.00073 0.00073 2.10351 A13 2.12379 0.00001 0.00000 -0.00007 -0.00007 2.12372 A14 2.04142 0.00000 0.00000 -0.00003 -0.00003 2.04139 A15 2.11793 0.00000 0.00000 0.00010 0.00010 2.11803 A16 2.09826 0.00000 0.00000 -0.00006 -0.00006 2.09820 A17 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 A18 2.12731 0.00000 0.00000 0.00005 0.00005 2.12736 A19 2.11796 -0.00002 0.00000 -0.00045 -0.00045 2.11751 A20 2.14334 -0.00002 0.00000 -0.00049 -0.00050 2.14285 A21 1.96290 0.00002 0.00000 -0.00033 -0.00033 1.96256 A22 2.16427 0.00002 0.00000 -0.00132 -0.00132 2.16295 A23 1.70514 0.00019 0.00000 -0.00268 -0.00268 1.70245 A24 2.13337 -0.00007 0.00000 0.00020 0.00020 2.13356 A25 1.36266 0.00002 0.00000 0.00644 0.00644 1.36910 A26 1.97821 0.00004 0.00000 0.00073 0.00073 1.97894 A27 1.74773 -0.00014 0.00000 -0.00042 -0.00042 1.74731 A28 2.11684 0.00045 0.00000 0.00322 0.00322 2.12007 A29 2.27672 -0.00005 0.00000 0.00081 0.00081 2.27753 D1 0.01383 0.00000 0.00000 0.00319 0.00319 0.01702 D2 -3.12954 -0.00001 0.00000 0.00444 0.00445 -3.12509 D3 -3.13281 0.00001 0.00000 0.00182 0.00182 -3.13099 D4 0.00701 0.00000 0.00000 0.00307 0.00307 0.01008 D5 -0.00262 0.00001 0.00000 0.00269 0.00269 0.00006 D6 3.13168 0.00001 0.00000 0.00226 0.00226 3.13394 D7 -3.13936 0.00001 0.00000 0.00401 0.00401 -3.13535 D8 -0.00506 0.00000 0.00000 0.00358 0.00358 -0.00148 D9 0.00009 -0.00003 0.00000 -0.00893 -0.00892 -0.00884 D10 -3.01824 -0.00006 0.00000 -0.00756 -0.00756 -3.02579 D11 -3.13981 -0.00002 0.00000 -0.01013 -0.01013 3.13325 D12 0.12505 -0.00005 0.00000 -0.00876 -0.00876 0.11629 D13 -0.02387 0.00004 0.00000 0.00887 0.00887 -0.01499 D14 -3.04205 0.00003 0.00000 0.00975 0.00975 -3.03230 D15 2.99300 0.00007 0.00000 0.00738 0.00738 3.00038 D16 -0.02518 0.00005 0.00000 0.00826 0.00826 -0.01692 D17 -0.04675 0.00000 0.00000 -0.00132 -0.00132 -0.04808 D18 -2.79866 0.00006 0.00000 0.00278 0.00278 -2.79588 D19 -3.06007 -0.00003 0.00000 0.00018 0.00018 -3.05989 D20 0.47121 0.00003 0.00000 0.00428 0.00428 0.47549 D21 0.03580 -0.00003 0.00000 -0.00349 -0.00349 0.03231 D22 -3.11644 -0.00002 0.00000 -0.00389 -0.00389 -3.12033 D23 3.05472 -0.00001 0.00000 -0.00450 -0.00450 3.05022 D24 -0.09752 0.00000 0.00000 -0.00490 -0.00491 -0.10242 D25 -0.37481 0.00000 0.00000 -0.00378 -0.00378 -0.37858 D26 1.03495 0.00015 0.00000 0.00218 0.00218 1.03712 D27 2.90540 0.00009 0.00000 -0.00015 -0.00015 2.90525 D28 2.89316 -0.00002 0.00000 -0.00285 -0.00285 2.89031 D29 -1.98028 0.00013 0.00000 0.00311 0.00311 -1.97717 D30 -0.10982 0.00007 0.00000 0.00078 0.00078 -0.10904 D31 -0.02272 0.00000 0.00000 -0.00242 -0.00242 -0.02513 D32 3.12647 0.00001 0.00000 -0.00198 -0.00198 3.12449 D33 3.12999 -0.00001 0.00000 -0.00200 -0.00200 3.12799 D34 -0.00401 -0.00001 0.00000 -0.00156 -0.00156 -0.00557 D35 -0.68729 -0.00005 0.00000 -0.02926 -0.02926 -0.71656 D36 1.46375 -0.00006 0.00000 -0.03003 -0.03003 1.43373 D37 -2.86571 0.00001 0.00000 -0.02852 -0.02852 -2.89423 D38 1.77087 0.00010 0.00000 0.03235 0.03235 1.80322 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.057117 0.001800 NO RMS Displacement 0.011514 0.001200 NO Predicted change in Energy=-5.492305D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557672 -1.077964 -0.289043 2 6 0 -1.487170 -1.379812 0.483109 3 6 0 -0.512793 -0.363488 0.871875 4 6 0 -0.726290 0.997460 0.387532 5 6 0 -1.883443 1.249837 -0.465650 6 6 0 -2.763913 0.270222 -0.777404 7 1 0 0.821377 -1.744819 1.831415 8 1 0 -3.289294 -1.835584 -0.570288 9 1 0 -1.315313 -2.393987 0.842563 10 6 0 0.634400 -0.718814 1.540211 11 6 0 0.206109 1.975853 0.601289 12 1 0 -2.013812 2.267975 -0.833482 13 1 0 -3.635890 0.458089 -1.400069 14 1 0 0.954941 1.937584 1.384791 15 8 0 1.794029 -1.444044 -1.164315 16 8 0 1.807116 1.052394 -0.392146 17 16 0 2.059230 -0.371314 -0.263093 18 1 0 1.221318 -0.012013 2.115029 19 1 0 0.179179 2.924018 0.078268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353997 0.000000 3 C 2.457588 1.460638 0.000000 4 C 2.849403 2.497898 1.460256 0.000000 5 C 2.429903 2.823514 2.504091 1.459663 0.000000 6 C 1.448667 2.437536 2.861687 2.457205 1.353537 7 H 4.044628 2.698249 2.146813 3.464126 4.643331 8 H 1.090118 2.136592 3.457725 3.938597 3.392224 9 H 2.134457 1.089629 2.183535 3.472163 3.913009 10 C 3.696550 2.460781 1.374402 2.475024 3.773407 11 C 4.213902 3.760538 2.462225 1.368325 2.455949 12 H 3.433293 3.913709 3.476477 2.182383 1.090368 13 H 2.180914 3.397239 3.948474 3.457196 2.138007 14 H 4.922774 4.216877 2.777095 2.169078 3.457391 15 O 4.453922 3.672111 3.261150 3.836819 4.611826 16 O 4.858027 4.187363 2.997406 2.651238 3.696568 17 S 4.670740 3.761760 2.811319 3.171117 4.267767 18 H 4.603975 3.445278 2.162431 2.792215 4.229860 19 H 4.862215 4.632879 3.452004 2.151080 2.711668 6 7 8 9 10 6 C 0.000000 7 H 4.870384 0.000000 8 H 2.180216 4.761726 0.000000 9 H 3.438131 2.442272 2.490896 0.000000 10 C 4.230611 1.082796 4.593121 2.663513 0.000000 11 C 3.692019 3.966758 5.302592 4.633405 2.885523 12 H 2.134669 5.589498 4.305267 5.003091 4.644174 13 H 1.087818 5.929799 2.463655 4.306832 5.316551 14 H 4.613574 3.711792 6.006052 4.920424 2.680178 15 O 4.885002 3.164003 5.132870 3.820728 3.030702 16 O 4.653442 3.706791 5.860507 4.811612 2.871661 17 S 4.892729 2.793879 5.553842 4.086713 2.324393 18 H 4.932332 1.800835 5.557154 3.705060 1.083723 19 H 4.054208 5.028318 5.924926 5.576633 3.951548 11 12 13 14 15 11 C 0.000000 12 H 2.659314 0.000000 13 H 4.590206 2.495565 0.000000 14 H 1.084477 3.720671 5.569567 0.000000 15 O 4.163478 5.328057 5.758273 4.317108 0.000000 16 O 2.098312 4.033844 5.567352 2.160386 2.613163 17 S 3.112942 4.886805 5.866431 3.044009 1.425932 18 H 2.696975 4.935396 6.014098 2.098841 3.623921 19 H 1.083186 2.463918 4.777137 1.811591 4.819930 16 17 18 19 16 O 0.000000 17 S 1.451606 0.000000 18 H 2.786045 2.546892 0.000000 19 H 2.524766 3.809243 3.722194 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.512996 -1.178135 -0.235317 2 6 0 -1.422246 -1.407813 0.533330 3 6 0 -0.489675 -0.337821 0.878138 4 6 0 -0.768043 0.996173 0.353429 5 6 0 -1.944014 1.170051 -0.493609 6 6 0 -2.783593 0.143304 -0.763723 7 1 0 0.914055 -1.627812 1.865190 8 1 0 -3.213359 -1.975717 -0.483737 9 1 0 -1.202076 -2.401391 0.922714 10 6 0 0.678968 -0.620885 1.543819 11 6 0 0.122447 2.020817 0.525027 12 1 0 -2.123000 2.169132 -0.891983 13 1 0 -3.669438 0.272673 -1.381696 14 1 0 0.880345 2.040613 1.300455 15 8 0 1.841284 -1.381381 -1.149844 16 8 0 1.752227 1.136808 -0.457448 17 16 0 2.068247 -0.269605 -0.286292 18 1 0 1.240071 0.129073 2.088963 19 1 0 0.048268 2.949559 -0.027448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6599487 0.8097777 0.6873679 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 341.0343636801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\optimise to TS\optimise to TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000284 0.000650 -0.003096 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.540184087606E-02 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9998 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 -0.000056487 0.000094784 -0.000116664 2 6 0.000118449 0.000026501 0.000044553 3 6 -0.000207932 0.000008711 -0.000326851 4 6 -0.000481886 -0.000513938 -0.000037469 5 6 0.000131699 0.000064012 0.000121049 6 6 -0.000076687 -0.000153920 0.000028628 7 1 0.000003559 0.000003557 -0.000008745 8 1 -0.000000286 0.000004715 0.000000515 9 1 -0.000045577 0.000021257 0.000078800 10 6 0.000230568 0.000050915 0.000078442 11 6 0.000391613 0.000176082 -0.000014159 12 1 0.000002341 -0.000001404 0.000000132 13 1 0.000013626 -0.000007937 -0.000014723 14 1 0.000059806 0.000097680 0.000053188 15 8 -0.000077651 -0.000003174 0.000070266 16 8 0.000063816 0.000568922 0.000212777 17 16 -0.000063719 -0.000478767 -0.000065663 18 1 0.000022252 0.000008181 -0.000060830 19 1 -0.000027504 0.000033822 -0.000043246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568922 RMS 0.000170564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000605451 RMS 0.000135106 Search for a saddle point. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08629 0.00556 0.00749 0.00906 0.01125 Eigenvalues --- 0.01607 0.01937 0.02222 0.02286 0.02410 Eigenvalues --- 0.02649 0.02748 0.03032 0.03218 0.04604 Eigenvalues --- 0.05179 0.06599 0.07458 0.08007 0.09387 Eigenvalues --- 0.10269 0.10412 0.10827 0.10947 0.11169 Eigenvalues --- 0.11277 0.14489 0.14888 0.15075 0.16580 Eigenvalues --- 0.20454 0.22548 0.25884 0.26276 0.26344 Eigenvalues --- 0.26792 0.27449 0.27525 0.27994 0.28077 Eigenvalues --- 0.31043 0.40822 0.41640 0.43662 0.46702 Eigenvalues --- 0.50342 0.63019 0.63314 0.66290 0.70363 Eigenvalues --- 0.85020 Eigenvectors required to have negative eigenvalues: R16 D20 R19 D18 D25 1 -0.73182 0.25047 0.22620 0.21217 -0.20175 R7 D28 A29 R9 R6 1 0.17090 -0.16312 -0.13993 0.13677 -0.13533 RFO step: Lambda0=4.521010150D-06 Lambda=-1.76296658D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00744936 RMS(Int)= 0.00005016 Iteration 2 RMS(Cart)= 0.00009456 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55868 0.00009 0.00000 0.00007 0.00007 2.55875 R2 2.73758 -0.00008 0.00000 -0.00008 -0.00008 2.73750 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76021 -0.00008 0.00000 -0.00011 -0.00012 2.76009 R5 2.05910 0.00000 0.00000 -0.00006 -0.00006 2.05905 R6 2.75948 -0.00022 0.00000 0.00009 0.00009 2.75958 R7 2.59724 0.00020 0.00000 -0.00018 -0.00018 2.59707 R8 2.75836 -0.00011 0.00000 -0.00005 -0.00005 2.75832 R9 2.58576 0.00055 0.00000 0.00030 0.00030 2.58606 R10 2.55781 0.00012 0.00000 0.00009 0.00010 2.55791 R11 2.06050 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04619 -0.00001 0.00000 -0.00017 -0.00017 2.04602 R14 2.04794 -0.00001 0.00000 0.00000 0.00000 2.04794 R15 2.04936 0.00008 0.00000 0.00013 0.00013 2.04950 R16 3.96523 -0.00020 0.00000 0.00813 0.00813 3.97336 R17 2.04693 0.00005 0.00000 0.00018 0.00018 2.04710 R18 2.69462 -0.00003 0.00000 -0.00009 -0.00009 2.69453 R19 2.74314 0.00045 0.00000 0.00047 0.00047 2.74361 A1 2.10863 -0.00002 0.00000 -0.00001 -0.00001 2.10862 A2 2.12094 0.00001 0.00000 0.00001 0.00001 2.12095 A3 2.05360 0.00001 0.00000 0.00000 0.00000 2.05360 A4 2.12244 -0.00005 0.00000 -0.00011 -0.00011 2.12233 A5 2.11802 0.00003 0.00000 0.00012 0.00012 2.11814 A6 2.04273 0.00002 0.00000 -0.00001 -0.00001 2.04272 A7 2.05181 0.00007 0.00000 0.00024 0.00024 2.05205 A8 2.10174 0.00016 0.00000 0.00048 0.00048 2.10222 A9 2.12266 -0.00023 0.00000 -0.00056 -0.00056 2.12210 A10 2.06113 0.00004 0.00000 -0.00024 -0.00024 2.06089 A11 2.11176 -0.00022 0.00000 0.00066 0.00066 2.11242 A12 2.10351 0.00018 0.00000 -0.00033 -0.00033 2.10318 A13 2.12372 -0.00003 0.00000 0.00005 0.00005 2.12377 A14 2.04139 0.00001 0.00000 0.00003 0.00003 2.04142 A15 2.11803 0.00002 0.00000 -0.00008 -0.00008 2.11795 A16 2.09820 -0.00001 0.00000 0.00006 0.00006 2.09826 A17 2.05760 0.00000 0.00000 -0.00001 -0.00001 2.05758 A18 2.12736 0.00001 0.00000 -0.00004 -0.00004 2.12732 A19 2.11751 0.00001 0.00000 0.00032 0.00032 2.11783 A20 2.14285 0.00000 0.00000 0.00032 0.00032 2.14316 A21 1.96256 0.00001 0.00000 0.00043 0.00043 1.96299 A22 2.16295 0.00002 0.00000 0.00118 0.00118 2.16413 A23 1.70245 -0.00027 0.00000 0.00191 0.00191 1.70436 A24 2.13356 0.00002 0.00000 -0.00065 -0.00065 2.13291 A25 1.36910 0.00001 0.00000 -0.00437 -0.00437 1.36473 A26 1.97894 -0.00003 0.00000 -0.00033 -0.00033 1.97861 A27 1.74731 0.00023 0.00000 0.00087 0.00087 1.74818 A28 2.12007 -0.00061 0.00000 -0.00184 -0.00184 2.11823 A29 2.27753 0.00005 0.00000 -0.00043 -0.00043 2.27710 D1 0.01702 -0.00001 0.00000 -0.00222 -0.00222 0.01480 D2 -3.12509 -0.00002 0.00000 -0.00318 -0.00318 -3.12827 D3 -3.13099 -0.00001 0.00000 -0.00125 -0.00125 -3.13224 D4 0.01008 -0.00002 0.00000 -0.00221 -0.00221 0.00787 D5 0.00006 -0.00002 0.00000 -0.00160 -0.00160 -0.00154 D6 3.13394 -0.00002 0.00000 -0.00129 -0.00129 3.13265 D7 -3.13535 -0.00002 0.00000 -0.00253 -0.00253 -3.13789 D8 -0.00148 -0.00001 0.00000 -0.00222 -0.00222 -0.00370 D9 -0.00884 0.00005 0.00000 0.00566 0.00566 -0.00318 D10 -3.02579 0.00008 0.00000 0.00432 0.00432 -3.02148 D11 3.13325 0.00006 0.00000 0.00658 0.00658 3.13983 D12 0.11629 0.00008 0.00000 0.00524 0.00524 0.12153 D13 -0.01499 -0.00007 0.00000 -0.00535 -0.00535 -0.02034 D14 -3.03230 -0.00005 0.00000 -0.00615 -0.00615 -3.03844 D15 3.00038 -0.00006 0.00000 -0.00391 -0.00391 2.99647 D16 -0.01692 -0.00005 0.00000 -0.00471 -0.00471 -0.02163 D17 -0.04808 0.00000 0.00000 0.00094 0.00094 -0.04713 D18 -2.79588 -0.00006 0.00000 -0.00251 -0.00251 -2.79839 D19 -3.05989 0.00001 0.00000 -0.00052 -0.00052 -3.06040 D20 0.47549 -0.00005 0.00000 -0.00397 -0.00397 0.47152 D21 0.03231 0.00004 0.00000 0.00184 0.00184 0.03414 D22 -3.12033 0.00003 0.00000 0.00216 0.00216 -3.11818 D23 3.05022 0.00000 0.00000 0.00270 0.00270 3.05292 D24 -0.10242 -0.00001 0.00000 0.00302 0.00302 -0.09940 D25 -0.37858 -0.00004 0.00000 0.00247 0.00247 -0.37612 D26 1.03712 -0.00021 0.00000 -0.00151 -0.00151 1.03562 D27 2.90525 -0.00010 0.00000 0.00068 0.00068 2.90593 D28 2.89031 -0.00001 0.00000 0.00164 0.00164 2.89195 D29 -1.97717 -0.00018 0.00000 -0.00233 -0.00233 -1.97950 D30 -0.10904 -0.00008 0.00000 -0.00015 -0.00015 -0.10919 D31 -0.02513 0.00000 0.00000 0.00172 0.00172 -0.02341 D32 3.12449 0.00000 0.00000 0.00139 0.00139 3.12589 D33 3.12799 0.00001 0.00000 0.00139 0.00139 3.12938 D34 -0.00557 0.00001 0.00000 0.00106 0.00106 -0.00451 D35 -0.71656 0.00007 0.00000 0.01935 0.01935 -0.69721 D36 1.43373 0.00013 0.00000 0.02014 0.02014 1.45387 D37 -2.89423 0.00007 0.00000 0.01920 0.01920 -2.87503 D38 1.80322 -0.00020 0.00000 -0.02173 -0.02173 1.78149 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.037208 0.001800 NO RMS Displacement 0.007457 0.001200 NO Predicted change in Energy=-6.571888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557046 -1.079176 -0.288199 2 6 0 -1.488586 -1.380160 0.487174 3 6 0 -0.512415 -0.364444 0.872790 4 6 0 -0.725450 0.996415 0.387845 5 6 0 -1.880471 1.247712 -0.468496 6 6 0 -2.760497 0.267823 -0.780862 7 1 0 0.822482 -1.744945 1.832580 8 1 0 -3.289496 -1.836475 -0.568129 9 1 0 -1.320282 -2.392840 0.852388 10 6 0 0.635317 -0.719401 1.540203 11 6 0 0.204890 1.976332 0.604576 12 1 0 -2.009568 2.265221 -0.838522 13 1 0 -3.630210 0.454723 -1.406971 14 1 0 0.953051 1.939409 1.388881 15 8 0 1.774340 -1.433738 -1.177410 16 8 0 1.817054 1.054907 -0.381774 17 16 0 2.056505 -0.372524 -0.267824 18 1 0 1.225111 -0.011723 2.110988 19 1 0 0.177379 2.924476 0.081355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354032 0.000000 3 C 2.457488 1.460577 0.000000 4 C 2.849536 2.498069 1.460305 0.000000 5 C 2.429952 2.823578 2.503931 1.459639 0.000000 6 C 1.448625 2.437524 2.861502 2.457262 1.353588 7 H 4.045016 2.698929 2.146842 3.463871 4.642941 8 H 1.090113 2.136625 3.457643 3.938715 3.392268 9 H 2.134534 1.089600 2.183451 3.472272 3.913076 10 C 3.696440 2.460983 1.374309 2.474598 3.772744 11 C 4.214435 3.761340 2.462864 1.368482 2.455830 12 H 3.433305 3.913783 3.476377 2.182386 1.090372 13 H 2.180866 3.397224 3.948289 3.457228 2.138025 14 H 4.923944 4.218317 2.778791 2.169949 3.457910 15 O 4.435911 3.663385 3.252069 3.821598 4.588069 16 O 4.867835 4.196651 3.002485 2.657078 3.703564 17 S 4.667400 3.762050 2.810768 3.169096 4.262067 18 H 4.604374 3.445800 2.162532 2.791102 4.229014 19 H 4.862394 4.633575 3.452417 2.150920 2.710834 6 7 8 9 10 6 C 0.000000 7 H 4.870220 0.000000 8 H 2.180175 4.762367 0.000000 9 H 3.438146 2.443764 2.491026 0.000000 10 C 4.230071 1.082708 4.593155 2.664181 0.000000 11 C 3.692148 3.967029 5.303156 4.634353 2.885765 12 H 2.134671 5.588983 4.305257 5.003182 4.643460 13 H 1.087816 5.929561 2.463600 4.306864 5.315931 14 H 4.614371 3.713271 6.007195 4.921814 2.681999 15 O 4.859764 3.172210 5.116234 3.823172 3.032007 16 O 4.661840 3.705632 5.871258 4.822137 2.870308 17 S 4.886385 2.796078 5.550952 4.091363 2.325739 18 H 4.932141 1.801022 5.557793 3.705782 1.083725 19 H 4.053682 5.028562 5.925175 5.577754 3.951681 11 12 13 14 15 11 C 0.000000 12 H 2.658912 0.000000 13 H 4.590164 2.495500 0.000000 14 H 1.084547 3.720832 5.570221 0.000000 15 O 4.155385 5.302368 5.729584 4.317231 0.000000 16 O 2.102614 4.039371 5.575297 2.159645 2.613086 17 S 3.115555 4.880200 5.858389 3.050789 1.425882 18 H 2.694901 4.934292 6.013963 2.098183 3.624546 19 H 1.083279 2.462423 4.776246 1.811532 4.809241 16 17 18 19 16 O 0.000000 17 S 1.451854 0.000000 18 H 2.775240 2.545612 0.000000 19 H 2.529488 3.810938 3.720002 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515744 -1.170795 -0.231154 2 6 0 -1.427938 -1.401909 0.541287 3 6 0 -0.489656 -0.335255 0.880640 4 6 0 -0.762599 0.998503 0.352355 5 6 0 -1.935728 1.173749 -0.498293 6 6 0 -2.778633 0.149240 -0.766796 7 1 0 0.909931 -1.627370 1.870855 8 1 0 -3.219863 -1.965998 -0.476542 9 1 0 -1.215017 -2.393881 0.938634 10 6 0 0.678407 -0.620803 1.546085 11 6 0 0.129575 2.021767 0.524689 12 1 0 -2.109722 2.171948 -0.901076 13 1 0 -3.661691 0.279521 -1.388551 14 1 0 0.886778 2.041824 1.300888 15 8 0 1.816899 -1.381953 -1.159013 16 8 0 1.767274 1.132287 -0.448836 17 16 0 2.065423 -0.279646 -0.289360 18 1 0 1.245042 0.129134 2.085511 19 1 0 0.058281 2.949499 -0.030040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576119 0.8107810 0.6888956 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 341.0658553009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\optimise to TS\optimise to TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000307 -0.000387 0.001994 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.540826085950E-02 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9998 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 0.000000065 0.000001234 -0.000003688 2 6 0.000003611 0.000000806 0.000000536 3 6 -0.000009646 0.000000878 -0.000014029 4 6 -0.000006568 -0.000004065 0.000012086 5 6 0.000003688 0.000002093 0.000000991 6 6 -0.000000755 -0.000002641 0.000001312 7 1 -0.000000951 0.000001294 0.000001460 8 1 -0.000000317 0.000000050 0.000000343 9 1 -0.000001915 0.000000567 0.000002772 10 6 0.000018452 0.000005451 -0.000012750 11 6 0.000018674 -0.000010643 -0.000006410 12 1 0.000000097 0.000000054 -0.000000072 13 1 -0.000000121 -0.000000030 0.000000000 14 1 -0.000004718 0.000002395 0.000002990 15 8 -0.000001573 -0.000000953 -0.000000640 16 8 -0.000016385 0.000023064 0.000003848 17 16 -0.000001921 -0.000017866 0.000013375 18 1 -0.000001267 -0.000000348 0.000001167 19 1 0.000001551 -0.000001340 -0.000003293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023064 RMS 0.000007233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000034894 RMS 0.000008662 Search for a saddle point. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07870 0.00508 0.00693 0.00897 0.01117 Eigenvalues --- 0.01618 0.01974 0.02246 0.02287 0.02398 Eigenvalues --- 0.02660 0.02766 0.03031 0.03218 0.04603 Eigenvalues --- 0.05187 0.06591 0.07437 0.08026 0.09395 Eigenvalues --- 0.10269 0.10358 0.10827 0.10947 0.11169 Eigenvalues --- 0.11277 0.14489 0.14888 0.15080 0.16580 Eigenvalues --- 0.20459 0.22972 0.25890 0.26276 0.26344 Eigenvalues --- 0.26794 0.27450 0.27526 0.28010 0.28078 Eigenvalues --- 0.31046 0.40835 0.41664 0.43679 0.46747 Eigenvalues --- 0.50369 0.63232 0.63338 0.66339 0.70388 Eigenvalues --- 0.85963 Eigenvectors required to have negative eigenvalues: R16 D20 R19 D25 D18 1 -0.74014 0.23915 0.22039 -0.20982 0.20707 D28 R7 A29 R9 R6 1 -0.17268 0.16581 -0.13864 0.13486 -0.13179 RFO step: Lambda0=2.874328458D-08 Lambda=-1.54440979D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009457 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00000 0.00000 -0.00001 -0.00001 2.55874 R2 2.73750 0.00000 0.00000 0.00002 0.00002 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 0.00000 0.00000 0.00001 0.00001 2.76010 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75958 -0.00002 0.00000 0.00004 0.00004 2.75962 R7 2.59707 0.00001 0.00000 -0.00004 -0.00004 2.59703 R8 2.75832 0.00000 0.00000 0.00003 0.00003 2.75835 R9 2.58606 -0.00001 0.00000 -0.00007 -0.00007 2.58599 R10 2.55791 0.00000 0.00000 -0.00002 -0.00002 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R14 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R15 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R16 3.97336 -0.00002 0.00000 0.00058 0.00058 3.97394 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 2.69453 0.00000 0.00000 -0.00001 -0.00001 2.69452 R19 2.74361 0.00002 0.00000 -0.00005 -0.00005 2.74356 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11814 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05205 0.00000 0.00000 0.00001 0.00001 2.05205 A8 2.10222 0.00001 0.00000 0.00002 0.00002 2.10223 A9 2.12210 -0.00002 0.00000 -0.00002 -0.00002 2.12208 A10 2.06089 0.00000 0.00000 -0.00002 -0.00002 2.06086 A11 2.11242 -0.00002 0.00000 0.00003 0.00003 2.11245 A12 2.10318 0.00001 0.00000 -0.00001 -0.00001 2.10317 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11795 0.00000 0.00000 0.00001 0.00001 2.11795 A16 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11783 0.00000 0.00000 0.00002 0.00002 2.11784 A20 2.14316 0.00000 0.00000 0.00001 0.00001 2.14318 A21 1.96299 0.00000 0.00000 0.00000 0.00000 1.96299 A22 2.16413 0.00000 0.00000 0.00002 0.00002 2.16415 A23 1.70436 -0.00003 0.00000 -0.00007 -0.00007 1.70429 A24 2.13291 0.00000 0.00000 0.00001 0.00001 2.13292 A25 1.36473 0.00000 0.00000 -0.00011 -0.00011 1.36462 A26 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A27 1.74818 0.00002 0.00000 0.00001 0.00001 1.74819 A28 2.11823 -0.00003 0.00000 -0.00002 -0.00002 2.11821 A29 2.27710 0.00000 0.00000 0.00002 0.00002 2.27712 D1 0.01480 0.00000 0.00000 -0.00005 -0.00005 0.01475 D2 -3.12827 0.00000 0.00000 -0.00009 -0.00009 -3.12836 D3 -3.13224 0.00000 0.00000 -0.00001 -0.00001 -3.13225 D4 0.00787 0.00000 0.00000 -0.00005 -0.00005 0.00782 D5 -0.00154 0.00000 0.00000 -0.00003 -0.00003 -0.00157 D6 3.13265 0.00000 0.00000 -0.00002 -0.00002 3.13263 D7 -3.13789 0.00000 0.00000 -0.00006 -0.00006 -3.13795 D8 -0.00370 0.00000 0.00000 -0.00006 -0.00006 -0.00375 D9 -0.00318 0.00000 0.00000 0.00012 0.00012 -0.00306 D10 -3.02148 0.00001 0.00000 0.00007 0.00007 -3.02141 D11 3.13983 0.00000 0.00000 0.00015 0.00015 3.13998 D12 0.12153 0.00001 0.00000 0.00011 0.00011 0.12164 D13 -0.02034 -0.00001 0.00000 -0.00010 -0.00010 -0.02044 D14 -3.03844 0.00000 0.00000 -0.00002 -0.00002 -3.03846 D15 2.99647 -0.00001 0.00000 -0.00005 -0.00005 2.99641 D16 -0.02163 0.00000 0.00000 0.00003 0.00003 -0.02160 D17 -0.04713 0.00000 0.00000 -0.00002 -0.00002 -0.04715 D18 -2.79839 0.00000 0.00000 -0.00010 -0.00010 -2.79849 D19 -3.06040 0.00000 0.00000 -0.00007 -0.00007 -3.06047 D20 0.47152 0.00000 0.00000 -0.00015 -0.00015 0.47137 D21 0.03414 0.00001 0.00000 0.00003 0.00003 0.03417 D22 -3.11818 0.00000 0.00000 0.00004 0.00004 -3.11813 D23 3.05292 0.00000 0.00000 -0.00006 -0.00006 3.05287 D24 -0.09940 0.00000 0.00000 -0.00004 -0.00004 -0.09944 D25 -0.37612 -0.00001 0.00000 0.00019 0.00019 -0.37592 D26 1.03562 -0.00002 0.00000 0.00001 0.00001 1.03563 D27 2.90593 -0.00002 0.00000 -0.00003 -0.00003 2.90589 D28 2.89195 0.00000 0.00000 0.00028 0.00028 2.89223 D29 -1.97950 -0.00002 0.00000 0.00009 0.00009 -1.97940 D30 -0.10919 -0.00001 0.00000 0.00006 0.00006 -0.10914 D31 -0.02341 0.00000 0.00000 0.00004 0.00004 -0.02337 D32 3.12589 0.00000 0.00000 0.00003 0.00003 3.12592 D33 3.12938 0.00000 0.00000 0.00002 0.00002 3.12940 D34 -0.00451 0.00000 0.00000 0.00001 0.00001 -0.00450 D35 -0.69721 -0.00001 0.00000 -0.00011 -0.00011 -0.69731 D36 1.45387 0.00000 0.00000 -0.00008 -0.00008 1.45379 D37 -2.87503 0.00000 0.00000 -0.00009 -0.00009 -2.87512 D38 1.78149 0.00000 0.00000 0.00011 0.00011 1.78160 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000313 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy= 6.649575D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1026 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0833 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4259 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4519 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5217 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6627 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3604 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0392 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5735 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4483 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5872 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0801 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0328 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5035 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6828 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9648 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3495 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2214 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8908 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8863 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3425 -DE/DX = 0.0 ! ! A20 A(3,10,18) 122.7943 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.4713 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9954 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6525 -DE/DX = 0.0 ! ! A24 A(4,11,19) 122.2068 -DE/DX = 0.0 ! ! A25 A(14,11,16) 78.1935 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.366 -DE/DX = 0.0 ! ! A27 A(16,11,19) 100.1633 -DE/DX = 0.0 ! ! A28 A(11,16,17) 121.3655 -DE/DX = 0.0 ! ! A29 A(15,17,16) 130.4683 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.848 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2366 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4641 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4512 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0881 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4878 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7877 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2118 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1822 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.118 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.899 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9631 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1656 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0899 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6849 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2395 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7005 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -160.336 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3481 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 27.0164 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9563 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6585 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9197 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6951 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5499 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 59.3366 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 166.4973 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.6966 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -113.417 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -6.2563 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3414 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1001 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3002 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2584 -DE/DX = 0.0 ! ! D35 D(4,11,16,17) -39.9471 -DE/DX = 0.0 ! ! D36 D(14,11,16,17) 83.3005 -DE/DX = 0.0 ! ! D37 D(19,11,16,17) -164.727 -DE/DX = 0.0 ! ! D38 D(11,16,17,15) 102.0719 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557046 -1.079176 -0.288199 2 6 0 -1.488586 -1.380160 0.487174 3 6 0 -0.512415 -0.364444 0.872790 4 6 0 -0.725450 0.996415 0.387845 5 6 0 -1.880471 1.247712 -0.468496 6 6 0 -2.760497 0.267823 -0.780862 7 1 0 0.822482 -1.744945 1.832580 8 1 0 -3.289496 -1.836475 -0.568129 9 1 0 -1.320282 -2.392840 0.852388 10 6 0 0.635317 -0.719401 1.540203 11 6 0 0.204890 1.976332 0.604576 12 1 0 -2.009568 2.265221 -0.838522 13 1 0 -3.630210 0.454723 -1.406971 14 1 0 0.953051 1.939409 1.388881 15 8 0 1.774340 -1.433738 -1.177410 16 8 0 1.817054 1.054907 -0.381774 17 16 0 2.056505 -0.372524 -0.267824 18 1 0 1.225111 -0.011723 2.110988 19 1 0 0.177379 2.924476 0.081355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354032 0.000000 3 C 2.457488 1.460577 0.000000 4 C 2.849536 2.498069 1.460305 0.000000 5 C 2.429952 2.823578 2.503931 1.459639 0.000000 6 C 1.448625 2.437524 2.861502 2.457262 1.353588 7 H 4.045016 2.698929 2.146842 3.463871 4.642941 8 H 1.090113 2.136625 3.457643 3.938715 3.392268 9 H 2.134534 1.089600 2.183451 3.472272 3.913076 10 C 3.696440 2.460983 1.374309 2.474598 3.772744 11 C 4.214435 3.761340 2.462864 1.368482 2.455830 12 H 3.433305 3.913783 3.476377 2.182386 1.090372 13 H 2.180866 3.397224 3.948289 3.457228 2.138025 14 H 4.923944 4.218317 2.778791 2.169949 3.457910 15 O 4.435911 3.663385 3.252069 3.821598 4.588069 16 O 4.867835 4.196651 3.002485 2.657078 3.703564 17 S 4.667400 3.762050 2.810768 3.169096 4.262067 18 H 4.604374 3.445800 2.162532 2.791102 4.229014 19 H 4.862394 4.633575 3.452417 2.150920 2.710834 6 7 8 9 10 6 C 0.000000 7 H 4.870220 0.000000 8 H 2.180175 4.762367 0.000000 9 H 3.438146 2.443764 2.491026 0.000000 10 C 4.230071 1.082708 4.593155 2.664181 0.000000 11 C 3.692148 3.967029 5.303156 4.634353 2.885765 12 H 2.134671 5.588983 4.305257 5.003182 4.643460 13 H 1.087816 5.929561 2.463600 4.306864 5.315931 14 H 4.614371 3.713271 6.007195 4.921814 2.681999 15 O 4.859764 3.172210 5.116234 3.823172 3.032007 16 O 4.661840 3.705632 5.871258 4.822137 2.870308 17 S 4.886385 2.796078 5.550952 4.091363 2.325739 18 H 4.932141 1.801022 5.557793 3.705782 1.083725 19 H 4.053682 5.028562 5.925175 5.577754 3.951681 11 12 13 14 15 11 C 0.000000 12 H 2.658912 0.000000 13 H 4.590164 2.495500 0.000000 14 H 1.084547 3.720832 5.570221 0.000000 15 O 4.155385 5.302368 5.729584 4.317231 0.000000 16 O 2.102614 4.039371 5.575297 2.159645 2.613086 17 S 3.115555 4.880200 5.858389 3.050789 1.425882 18 H 2.694901 4.934292 6.013963 2.098183 3.624546 19 H 1.083279 2.462423 4.776246 1.811532 4.809241 16 17 18 19 16 O 0.000000 17 S 1.451854 0.000000 18 H 2.775240 2.545612 0.000000 19 H 2.529488 3.810938 3.720002 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515744 -1.170795 -0.231154 2 6 0 -1.427938 -1.401909 0.541287 3 6 0 -0.489656 -0.335255 0.880640 4 6 0 -0.762599 0.998503 0.352355 5 6 0 -1.935728 1.173749 -0.498293 6 6 0 -2.778633 0.149240 -0.766796 7 1 0 0.909931 -1.627370 1.870855 8 1 0 -3.219863 -1.965998 -0.476542 9 1 0 -1.215017 -2.393881 0.938634 10 6 0 0.678407 -0.620803 1.546085 11 6 0 0.129575 2.021767 0.524689 12 1 0 -2.109722 2.171948 -0.901076 13 1 0 -3.661691 0.279521 -1.388551 14 1 0 0.886778 2.041824 1.300888 15 8 0 1.816899 -1.381953 -1.159013 16 8 0 1.767274 1.132287 -0.448836 17 16 0 2.065423 -0.279646 -0.289360 18 1 0 1.245042 0.129134 2.085511 19 1 0 0.058281 2.949499 -0.030040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576119 0.8107810 0.6888956 ********************************************************************** 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 -- -1.16686 -1.09743 -1.08153 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77304 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56411 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37826 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18168 0.18730 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058275 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243040 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808398 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142028 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079238 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209085 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826404 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857456 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838215 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529683 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101337 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856489 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846396 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848870 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.621920 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645455 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808448 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826673 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.852591 Mulliken charges: 1 1 C -0.058275 2 C -0.243040 3 C 0.191602 4 C -0.142028 5 C -0.079238 6 C -0.209085 7 H 0.173596 8 H 0.142544 9 H 0.161785 10 C -0.529683 11 C -0.101337 12 H 0.143511 13 H 0.153604 14 H 0.151130 15 O -0.621920 16 O -0.645455 17 S 1.191552 18 H 0.173327 19 H 0.147409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084269 2 C -0.081255 3 C 0.191602 4 C -0.142028 5 C 0.064273 6 C -0.055480 10 C -0.182760 11 C 0.197202 15 O -0.621920 16 O -0.645455 17 S 1.191552 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4334 Y= 1.3985 Z= 2.4961 Tot= 2.8939 N-N= 3.410658553009D+02 E-N=-6.107118555848D+02 KE=-3.438857702885D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C8H8O2S1|TW2115|15-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.5570457203,-1.0791757326,-0 .2881987356|C,-1.4885855129,-1.3801599787,0.4871741999|C,-0.5124153461 ,-0.3644439477,0.8727895793|C,-0.7254500263,0.9964145481,0.3878451925| C,-1.8804711981,1.2477118776,-0.4684964776|C,-2.7604969084,0.267822918 8,-0.7808616234|H,0.8224819008,-1.7449450766,1.8325796493|H,-3.2894959 492,-1.8364746099,-0.5681290987|H,-1.3202824463,-2.3928402585,0.852387 7377|C,0.6353172997,-0.7194005256,1.5402028128|C,0.2048897438,1.976331 9922,0.6045759803|H,-2.0095681745,2.2652214168,-0.8385222895|H,-3.6302 097987,0.4547225597,-1.4069707288|H,0.9530510312,1.9394089306,1.388880 9913|O,1.7743396404,-1.433737906,-1.1774097779|O,1.8170543239,1.054907 4774,-0.3817743292|S,2.0565054264,-0.3725235413,-0.2678242412|H,1.2251 114058,-0.0117231305,2.110987538|H,0.1773793087,2.9244759863,0.0813546 209||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=7.773e-009| RMSF=7.233e-006|Dipole=-0.1599464,0.5230287,0.9985527|PG=C01 [X(C8H8O2 S1)]||@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 4 minutes 27.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 11:53:12 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\optimise to TS\optimise to TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5570457203,-1.0791757326,-0.2881987356 C,0,-1.4885855129,-1.3801599787,0.4871741999 C,0,-0.5124153461,-0.3644439477,0.8727895793 C,0,-0.7254500263,0.9964145481,0.3878451925 C,0,-1.8804711981,1.2477118776,-0.4684964776 C,0,-2.7604969084,0.2678229188,-0.7808616234 H,0,0.8224819008,-1.7449450766,1.8325796493 H,0,-3.2894959492,-1.8364746099,-0.5681290987 H,0,-1.3202824463,-2.3928402585,0.8523877377 C,0,0.6353172997,-0.7194005256,1.5402028128 C,0,0.2048897438,1.9763319922,0.6045759803 H,0,-2.0095681745,2.2652214168,-0.8385222895 H,0,-3.6302097987,0.4547225597,-1.4069707288 H,0,0.9530510312,1.9394089306,1.3888809913 O,0,1.7743396404,-1.433737906,-1.1774097779 O,0,1.8170543239,1.0549074774,-0.3817743292 S,0,2.0565054264,-0.3725235413,-0.2678242412 H,0,1.2251114058,-0.0117231305,2.110987538 H,0,0.1773793087,2.9244759863,0.0813546209 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4596 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.1026 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4259 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4519 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8149 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5217 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6627 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6003 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3604 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0392 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5735 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4483 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5872 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0801 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0328 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5035 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6828 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9648 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3495 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2214 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8908 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8863 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3425 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 122.7943 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.4713 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.9954 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.6525 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 122.2068 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 78.1935 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.366 calculate D2E/DX2 analytically ! ! A27 A(16,11,19) 100.1633 calculate D2E/DX2 analytically ! ! A28 A(11,16,17) 121.3655 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 130.4683 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.848 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2366 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4641 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4512 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0881 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4878 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7877 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2118 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1822 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.118 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.899 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.9631 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1656 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0899 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.6849 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2395 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -2.7005 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -160.336 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -175.3481 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 27.0164 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9563 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.6585 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.9197 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.6951 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -21.5499 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 59.3366 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 166.4973 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.6966 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -113.417 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -6.2563 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3414 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.1001 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3002 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2584 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,17) -39.9471 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,17) 83.3005 calculate D2E/DX2 analytically ! ! D37 D(19,11,16,17) -164.727 calculate D2E/DX2 analytically ! ! D38 D(11,16,17,15) 102.0719 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 -2.557046 -1.079176 -0.288199 2 6 0 -1.488586 -1.380160 0.487174 3 6 0 -0.512415 -0.364444 0.872790 4 6 0 -0.725450 0.996415 0.387845 5 6 0 -1.880471 1.247712 -0.468496 6 6 0 -2.760497 0.267823 -0.780862 7 1 0 0.822482 -1.744945 1.832580 8 1 0 -3.289496 -1.836475 -0.568129 9 1 0 -1.320282 -2.392840 0.852388 10 6 0 0.635317 -0.719401 1.540203 11 6 0 0.204890 1.976332 0.604576 12 1 0 -2.009568 2.265221 -0.838522 13 1 0 -3.630210 0.454723 -1.406971 14 1 0 0.953051 1.939409 1.388881 15 8 0 1.774340 -1.433738 -1.177410 16 8 0 1.817054 1.054907 -0.381774 17 16 0 2.056505 -0.372524 -0.267824 18 1 0 1.225111 -0.011723 2.110988 19 1 0 0.177379 2.924476 0.081355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354032 0.000000 3 C 2.457488 1.460577 0.000000 4 C 2.849536 2.498069 1.460305 0.000000 5 C 2.429952 2.823578 2.503931 1.459639 0.000000 6 C 1.448625 2.437524 2.861502 2.457262 1.353588 7 H 4.045016 2.698929 2.146842 3.463871 4.642941 8 H 1.090113 2.136625 3.457643 3.938715 3.392268 9 H 2.134534 1.089600 2.183451 3.472272 3.913076 10 C 3.696440 2.460983 1.374309 2.474598 3.772744 11 C 4.214435 3.761340 2.462864 1.368482 2.455830 12 H 3.433305 3.913783 3.476377 2.182386 1.090372 13 H 2.180866 3.397224 3.948289 3.457228 2.138025 14 H 4.923944 4.218317 2.778791 2.169949 3.457910 15 O 4.435911 3.663385 3.252069 3.821598 4.588069 16 O 4.867835 4.196651 3.002485 2.657078 3.703564 17 S 4.667400 3.762050 2.810768 3.169096 4.262067 18 H 4.604374 3.445800 2.162532 2.791102 4.229014 19 H 4.862394 4.633575 3.452417 2.150920 2.710834 6 7 8 9 10 6 C 0.000000 7 H 4.870220 0.000000 8 H 2.180175 4.762367 0.000000 9 H 3.438146 2.443764 2.491026 0.000000 10 C 4.230071 1.082708 4.593155 2.664181 0.000000 11 C 3.692148 3.967029 5.303156 4.634353 2.885765 12 H 2.134671 5.588983 4.305257 5.003182 4.643460 13 H 1.087816 5.929561 2.463600 4.306864 5.315931 14 H 4.614371 3.713271 6.007195 4.921814 2.681999 15 O 4.859764 3.172210 5.116234 3.823172 3.032007 16 O 4.661840 3.705632 5.871258 4.822137 2.870308 17 S 4.886385 2.796078 5.550952 4.091363 2.325739 18 H 4.932141 1.801022 5.557793 3.705782 1.083725 19 H 4.053682 5.028562 5.925175 5.577754 3.951681 11 12 13 14 15 11 C 0.000000 12 H 2.658912 0.000000 13 H 4.590164 2.495500 0.000000 14 H 1.084547 3.720832 5.570221 0.000000 15 O 4.155385 5.302368 5.729584 4.317231 0.000000 16 O 2.102614 4.039371 5.575297 2.159645 2.613086 17 S 3.115555 4.880200 5.858389 3.050789 1.425882 18 H 2.694901 4.934292 6.013963 2.098183 3.624546 19 H 1.083279 2.462423 4.776246 1.811532 4.809241 16 17 18 19 16 O 0.000000 17 S 1.451854 0.000000 18 H 2.775240 2.545612 0.000000 19 H 2.529488 3.810938 3.720002 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515744 -1.170795 -0.231154 2 6 0 -1.427938 -1.401909 0.541287 3 6 0 -0.489656 -0.335255 0.880640 4 6 0 -0.762599 0.998503 0.352355 5 6 0 -1.935728 1.173749 -0.498293 6 6 0 -2.778633 0.149240 -0.766796 7 1 0 0.909931 -1.627370 1.870855 8 1 0 -3.219863 -1.965998 -0.476542 9 1 0 -1.215017 -2.393881 0.938634 10 6 0 0.678407 -0.620803 1.546085 11 6 0 0.129575 2.021767 0.524689 12 1 0 -2.109722 2.171948 -0.901076 13 1 0 -3.661691 0.279521 -1.388551 14 1 0 0.886778 2.041824 1.300888 15 8 0 1.816899 -1.381953 -1.159013 16 8 0 1.767274 1.132287 -0.448836 17 16 0 2.065423 -0.279646 -0.289360 18 1 0 1.245042 0.129134 2.085511 19 1 0 0.058281 2.949499 -0.030040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576119 0.8107810 0.6888956 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 341.0658553009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\optimise to TS\optimise to TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.540826085989E-02 A.U. after 2 cycles NFock= 1 Conv=0.19D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 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 -- -1.16686 -1.09743 -1.08153 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77304 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56411 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37826 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18168 0.18730 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058275 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243040 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808398 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142028 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079238 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209085 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826404 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857456 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838215 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529683 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101337 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856489 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846396 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848870 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.621920 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645455 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808448 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826673 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.852591 Mulliken charges: 1 1 C -0.058275 2 C -0.243040 3 C 0.191602 4 C -0.142028 5 C -0.079238 6 C -0.209085 7 H 0.173596 8 H 0.142544 9 H 0.161785 10 C -0.529683 11 C -0.101337 12 H 0.143511 13 H 0.153604 14 H 0.151130 15 O -0.621920 16 O -0.645455 17 S 1.191552 18 H 0.173327 19 H 0.147409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084269 2 C -0.081255 3 C 0.191602 4 C -0.142028 5 C 0.064273 6 C -0.055480 10 C -0.182760 11 C 0.197202 15 O -0.621920 16 O -0.645455 17 S 1.191552 APT charges: 1 1 C 0.092276 2 C -0.377345 3 C 0.421896 4 C -0.389516 5 C 0.002375 6 C -0.388949 7 H 0.226152 8 H 0.172863 9 H 0.181019 10 C -0.820349 11 C 0.035763 12 H 0.161256 13 H 0.194637 14 H 0.133617 15 O -0.584892 16 O -0.518954 17 S 1.084104 18 H 0.186405 19 H 0.187633 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265138 2 C -0.196325 3 C 0.421896 4 C -0.389516 5 C 0.163631 6 C -0.194312 10 C -0.407792 11 C 0.357013 15 O -0.584892 16 O -0.518954 17 S 1.084104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4334 Y= 1.3985 Z= 2.4961 Tot= 2.8939 N-N= 3.410658553009D+02 E-N=-6.107118555495D+02 KE=-3.438857703403D+01 Exact polarizability: 132.289 0.507 127.155 18.886 -2.744 60.000 Approx polarizability: 99.501 5.267 124.268 19.013 1.584 50.917 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 --- -334.1505 -1.1021 -0.4024 -0.0118 1.1078 1.1700 Low frequencies --- 1.9803 63.4887 84.1582 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2509519 16.0701556 44.7152571 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 -- -334.1505 63.4887 84.1582 Red. masses -- 7.0668 7.4414 5.2910 Frc consts -- 0.4649 0.0177 0.0221 IR Inten -- 32.7454 1.6160 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 2 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 3 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 4 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 5 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 7 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 8 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 9 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 10 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 11 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 12 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 13 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 14 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 15 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 16 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 17 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 18 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 19 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 4 5 6 A A A Frequencies -- 115.1970 176.8399 224.0703 Red. masses -- 6.5559 8.9228 4.8693 Frc consts -- 0.0513 0.1644 0.1440 IR Inten -- 2.6491 1.3578 19.2760 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 8 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 9 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 10 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 11 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 12 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 13 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 14 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 15 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 16 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 17 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 18 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 19 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 7 8 9 A A A Frequencies -- 242.7383 295.2055 304.7923 Red. masses -- 3.9091 14.1759 9.0866 Frc consts -- 0.1357 0.7279 0.4973 IR Inten -- 0.1951 60.3380 70.9074 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 0.01 -0.03 0.02 2 6 -0.15 0.05 0.16 -0.02 0.00 0.04 -0.01 -0.01 0.05 3 6 -0.09 0.02 0.09 -0.04 0.04 0.02 0.04 -0.02 -0.04 4 6 -0.10 0.02 0.11 0.01 0.01 -0.04 0.06 0.02 0.03 5 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 0.01 -0.01 0.07 6 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 0.07 -0.04 -0.02 7 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 8 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 -0.03 -0.01 0.07 9 1 -0.28 0.10 0.37 -0.02 0.03 0.10 -0.06 0.02 0.14 10 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 0.08 -0.18 -0.16 11 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 -0.04 0.09 -0.04 12 1 -0.27 0.09 0.36 -0.15 0.01 0.15 -0.04 0.00 0.11 13 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 0.12 -0.04 -0.09 14 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 15 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 16 8 0.08 0.01 -0.03 0.27 0.22 0.48 0.34 0.09 -0.25 17 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.01 0.18 18 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 19 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 10 11 12 A A A Frequencies -- 348.7991 420.3337 434.7569 Red. masses -- 2.7528 2.6376 2.5782 Frc consts -- 0.1973 0.2746 0.2871 IR Inten -- 15.3421 2.7139 9.3363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 -0.05 -0.01 -0.03 0.00 0.13 -0.09 -0.09 0.11 0.12 5 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 8 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 9 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 10 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 11 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 12 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 13 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 14 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 15 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 16 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 17 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 18 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 19 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 13 14 15 A A A Frequencies -- 448.0867 490.1247 558.0362 Red. masses -- 2.8212 4.8936 6.7867 Frc consts -- 0.3337 0.6926 1.2452 IR Inten -- 6.1180 0.6717 1.6898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 8 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 9 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 10 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 11 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 12 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 13 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 14 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 15 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 16 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 17 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 18 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 19 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 16 17 18 A A A Frequencies -- 703.0476 711.1215 747.8735 Red. masses -- 1.1947 2.2547 1.1283 Frc consts -- 0.3479 0.6718 0.3718 IR Inten -- 23.6724 0.2102 5.8681 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 0.03 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 8 1 -0.10 0.04 0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 9 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 10 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 11 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 -0.17 0.08 0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 13 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 14 1 -0.46 0.23 0.45 0.09 -0.11 -0.08 -0.12 0.07 0.12 15 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 16 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 17 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 1 0.36 -0.21 -0.41 -0.18 0.17 0.29 0.15 -0.09 -0.18 19 20 21 A A A Frequencies -- 812.6038 821.9314 853.9828 Red. masses -- 1.2639 5.8126 2.9226 Frc consts -- 0.4917 2.3136 1.2558 IR Inten -- 41.4464 3.1849 32.8432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 8 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 9 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 12 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 13 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 14 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 15 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 16 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 17 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 18 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 19 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 22 23 24 A A A Frequencies -- 894.0220 898.2331 948.7410 Red. masses -- 2.9064 1.9609 1.5130 Frc consts -- 1.3687 0.9321 0.8024 IR Inten -- 60.2004 43.0422 4.0244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 7 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 8 1 0.02 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 9 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 10 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 11 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 12 1 -0.31 0.11 0.19 0.23 -0.10 -0.41 -0.16 0.09 0.12 13 1 -0.26 0.00 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 14 1 0.01 0.10 0.04 -0.10 0.00 0.10 0.22 0.48 -0.12 15 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 16 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 17 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 18 1 -0.20 0.02 0.25 0.10 -0.07 0.03 0.34 -0.27 0.13 19 1 -0.08 0.16 0.16 -0.01 0.13 0.15 -0.32 -0.21 -0.22 25 26 27 A A A Frequencies -- 958.9978 962.0462 985.2727 Red. masses -- 1.5530 1.5215 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9138 2.9354 2.9936 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 8 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 9 1 -0.06 0.16 0.22 -0.22 0.03 0.27 0.21 -0.10 -0.34 10 6 -0.03 -0.12 -0.02 0.00 0.03 0.01 0.01 0.01 0.00 11 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 12 1 -0.23 0.09 0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 13 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 14 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 15 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 16 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 19 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 28 29 30 A A A Frequencies -- 1037.4600 1054.8250 1106.2088 Red. masses -- 1.3556 1.2913 1.7956 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2152 6.1811 5.2030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 7 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 9 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 10 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 12 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 13 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 14 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 15 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 16 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 17 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 18 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 19 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 31 32 33 A A A Frequencies -- 1167.2192 1185.7046 1194.5088 Red. masses -- 1.3588 13.4877 1.0618 Frc consts -- 1.0908 11.1723 0.8926 IR Inten -- 6.2807 185.4441 2.8529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 -0.01 0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 -0.01 -0.01 -0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 -0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 0.03 -0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.18 0.03 0.09 0.01 -0.03 -0.13 -0.02 -0.01 -0.01 8 1 -0.31 0.38 -0.31 0.06 -0.08 0.05 0.34 -0.41 0.34 9 1 0.28 0.06 0.16 -0.05 -0.03 -0.07 -0.24 -0.12 -0.12 10 6 0.01 -0.05 0.01 0.00 0.01 0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 -0.04 0.07 0.04 0.01 0.00 0.01 12 1 -0.27 -0.17 -0.14 0.22 0.11 0.12 -0.25 -0.09 -0.15 13 1 0.13 0.54 -0.06 -0.07 -0.31 0.04 0.14 0.62 -0.08 14 1 0.02 0.05 -0.02 0.21 -0.15 -0.18 0.01 0.04 0.00 15 8 0.00 0.02 0.01 0.10 0.45 0.35 0.00 0.01 0.01 16 8 0.00 0.01 0.00 -0.06 0.34 -0.05 0.00 0.00 0.00 17 16 0.00 -0.01 -0.01 -0.01 -0.40 -0.16 0.00 -0.01 0.00 18 1 -0.05 0.04 -0.02 -0.01 -0.01 0.04 0.03 -0.03 0.02 19 1 -0.16 -0.09 -0.07 0.16 -0.01 -0.11 -0.03 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7854 1307.3403 1322.7518 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2627 1.1702 1.2250 IR Inten -- 1.4711 20.4131 25.6538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.01 0.04 -0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 -0.03 -0.03 -0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 -0.04 0.02 -0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 -0.03 0.04 -0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 0.04 -0.02 0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 0.01 0.01 0.01 0.01 -0.05 0.02 7 1 -0.07 0.00 -0.02 0.52 0.24 0.34 0.14 0.08 0.10 8 1 0.05 -0.04 0.04 0.14 -0.15 0.13 -0.05 0.10 -0.06 9 1 0.57 0.27 0.30 0.07 0.03 0.04 0.08 0.06 0.04 10 6 -0.01 0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 11 6 -0.01 0.03 -0.02 0.00 0.00 0.01 -0.02 -0.02 0.00 12 1 -0.54 -0.19 -0.31 0.08 0.00 0.05 0.20 0.07 0.11 13 1 -0.03 -0.08 0.00 -0.03 -0.19 0.03 0.07 0.20 -0.01 14 1 -0.01 -0.08 0.01 -0.03 -0.14 0.03 0.12 0.58 -0.16 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 -0.11 0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 19 1 0.10 0.05 0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 37 38 39 A A A Frequencies -- 1359.2706 1382.5791 1446.7459 Red. masses -- 1.8929 1.9373 6.5332 Frc consts -- 2.0606 2.1819 8.0567 IR Inten -- 5.7134 11.0075 22.7630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.17 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 8 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 9 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 10 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 11 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 12 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 13 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 14 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 19 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 40 41 42 A A A Frequencies -- 1575.0824 1650.0097 1661.7604 Red. masses -- 8.4104 9.6647 9.8388 Frc consts -- 12.2934 15.5029 16.0077 IR Inten -- 116.2172 76.2640 9.7736 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.17 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 8 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 9 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 10 6 -0.21 0.10 -0.20 -0.32 0.07 -0.20 -0.08 0.01 -0.05 11 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 12 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 13 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 14 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 17 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 19 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 43 44 45 A A A Frequencies -- 1735.5205 2708.0439 2717.0921 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0518 4.7360 4.7625 IR Inten -- 37.1968 39.7751 50.7883 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 8 1 -0.02 0.26 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 9 1 0.04 0.18 -0.03 0.00 0.01 0.00 0.01 -0.06 0.02 10 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 11 6 0.01 0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 12 1 -0.10 0.13 -0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 13 1 -0.08 0.22 -0.12 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.02 0.56 0.06 0.56 0.01 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.44 0.52 0.42 19 1 -0.01 0.02 -0.01 0.01 -0.53 0.29 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2756 2747.3628 2756.1473 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8360 53.1948 80.5252 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 8 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 9 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 13 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 14 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 19 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.04 49 50 51 A A A Frequencies -- 2761.7619 2765.5185 2775.8953 Red. masses -- 1.0580 1.0734 1.0533 Frc consts -- 4.7548 4.8367 4.7822 IR Inten -- 212.2133 203.2793 125.4118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 6 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 7 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 8 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 9 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 11 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 12 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 13 1 0.22 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 14 1 0.38 0.01 0.40 -0.14 0.00 -0.15 -0.09 0.00 -0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 19 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.759832225.929282619.76024 X 0.99948 0.01443 0.02897 Y -0.01346 0.99936 -0.03329 Z -0.02943 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65761 0.81078 0.68890 1 imaginary frequencies ignored. Zero-point vibrational energy 346560.4 (Joules/Mol) 82.82992 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.35 121.08 165.74 254.43 322.39 (Kelvin) 349.25 424.73 438.53 501.84 604.77 625.52 644.70 705.18 802.89 1011.53 1023.14 1076.02 1169.15 1182.57 1228.69 1286.30 1292.36 1365.02 1379.78 1384.17 1417.59 1492.67 1517.66 1591.59 1679.37 1705.96 1718.63 1831.25 1880.97 1903.14 1955.68 1989.22 2081.54 2266.19 2373.99 2390.90 2497.02 3896.27 3909.28 3948.40 3952.84 3965.48 3973.55 3978.96 3993.89 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095970 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090561 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.186 99.269 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.774 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.791 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.390 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.719669D-44 -44.142867 -101.642707 Total V=0 0.373088D+17 16.571812 38.158007 Vib (Bot) 0.932009D-58 -58.030580 -133.620348 Vib (Bot) 1 0.325123D+01 0.512048 1.179035 Vib (Bot) 2 0.244549D+01 0.388365 0.894244 Vib (Bot) 3 0.177592D+01 0.249423 0.574317 Vib (Bot) 4 0.113701D+01 0.055763 0.128398 Vib (Bot) 5 0.881258D+00 -0.054897 -0.126405 Vib (Bot) 6 0.806774D+00 -0.093248 -0.214711 Vib (Bot) 7 0.645946D+00 -0.189804 -0.437039 Vib (Bot) 8 0.622262D+00 -0.206027 -0.474394 Vib (Bot) 9 0.529368D+00 -0.276242 -0.636071 Vib (Bot) 10 0.417632D+00 -0.379207 -0.873156 Vib (Bot) 11 0.399281D+00 -0.398721 -0.918089 Vib (Bot) 12 0.383304D+00 -0.416457 -0.958928 Vib (Bot) 13 0.338257D+00 -0.470754 -1.083950 Vib (Bot) 14 0.279049D+00 -0.554319 -1.276367 Vib (V=0) 0.483169D+03 2.684099 6.180366 Vib (V=0) 1 0.378946D+01 0.578577 1.332223 Vib (V=0) 2 0.299608D+01 0.476553 1.097304 Vib (V=0) 3 0.234496D+01 0.370136 0.852269 Vib (V=0) 4 0.174209D+01 0.241070 0.555084 Vib (V=0) 5 0.151322D+01 0.179902 0.414240 Vib (V=0) 6 0.144915D+01 0.161113 0.370977 Vib (V=0) 7 0.131685D+01 0.119537 0.275244 Vib (V=0) 8 0.129825D+01 0.113360 0.261021 Vib (V=0) 9 0.122817D+01 0.089258 0.205525 Vib (V=0) 10 0.115147D+01 0.061253 0.141041 Vib (V=0) 11 0.113986D+01 0.056853 0.130909 Vib (V=0) 12 0.113002D+01 0.053085 0.122233 Vib (V=0) 13 0.110367D+01 0.042839 0.098641 Vib (V=0) 14 0.107260D+01 0.030437 0.070084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901984D+06 5.955199 13.712352 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000064 0.000001234 -0.000003688 2 6 0.000003612 0.000000805 0.000000535 3 6 -0.000009647 0.000000882 -0.000014031 4 6 -0.000006569 -0.000004067 0.000012085 5 6 0.000003689 0.000002093 0.000000992 6 6 -0.000000755 -0.000002642 0.000001314 7 1 -0.000000951 0.000001294 0.000001460 8 1 -0.000000317 0.000000050 0.000000343 9 1 -0.000001914 0.000000567 0.000002772 10 6 0.000018453 0.000005450 -0.000012749 11 6 0.000018676 -0.000010642 -0.000006410 12 1 0.000000097 0.000000053 -0.000000072 13 1 -0.000000122 -0.000000029 0.000000000 14 1 -0.000004718 0.000002395 0.000002989 15 8 -0.000001573 -0.000000953 -0.000000641 16 8 -0.000016384 0.000023065 0.000003848 17 16 -0.000001924 -0.000017868 0.000013376 18 1 -0.000001267 -0.000000347 0.000001168 19 1 0.000001551 -0.000001341 -0.000003292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023065 RMS 0.000007233 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034900 RMS 0.000008663 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 --- -0.04148 0.00570 0.00721 0.00855 0.01086 Eigenvalues --- 0.01743 0.01939 0.02224 0.02275 0.02325 Eigenvalues --- 0.02654 0.02794 0.03035 0.03348 0.04423 Eigenvalues --- 0.04703 0.06346 0.07711 0.08081 0.09202 Eigenvalues --- 0.10041 0.10325 0.10876 0.10939 0.11150 Eigenvalues --- 0.11336 0.14457 0.14791 0.14965 0.16514 Eigenvalues --- 0.20296 0.25756 0.26242 0.26276 0.26510 Eigenvalues --- 0.27068 0.27437 0.27628 0.28034 0.28985 Eigenvalues --- 0.31713 0.40338 0.42210 0.44221 0.47931 Eigenvalues --- 0.50037 0.63860 0.64170 0.69274 0.71116 Eigenvalues --- 0.94172 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 D28 1 -0.75808 0.31620 0.25878 -0.22517 -0.18568 R19 A29 R7 D17 R6 1 0.15576 -0.13645 0.13113 -0.11361 -0.10652 Angle between quadratic step and forces= 102.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012316 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00000 0.00000 -0.00002 -0.00002 2.55873 R2 2.73750 0.00000 0.00000 0.00002 0.00002 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 0.00000 0.00000 0.00002 0.00002 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75958 -0.00002 0.00000 0.00006 0.00006 2.75963 R7 2.59707 0.00001 0.00000 -0.00006 -0.00006 2.59701 R8 2.75832 0.00000 0.00000 0.00003 0.00003 2.75835 R9 2.58606 -0.00001 0.00000 -0.00008 -0.00008 2.58598 R10 2.55791 0.00000 0.00000 -0.00002 -0.00002 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R14 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R15 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R16 3.97336 -0.00002 0.00000 0.00076 0.00076 3.97413 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 2.69453 0.00000 0.00000 -0.00002 -0.00002 2.69451 R19 2.74361 0.00002 0.00000 -0.00006 -0.00006 2.74355 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10222 0.00001 0.00000 0.00003 0.00003 2.10224 A9 2.12210 -0.00002 0.00000 -0.00002 -0.00002 2.12208 A10 2.06089 0.00000 0.00000 -0.00002 -0.00002 2.06087 A11 2.11242 -0.00002 0.00000 0.00002 0.00002 2.11244 A12 2.10318 0.00001 0.00000 -0.00001 -0.00001 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11795 0.00000 0.00000 0.00001 0.00001 2.11796 A16 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11783 0.00000 0.00000 0.00003 0.00003 2.11786 A20 2.14316 0.00000 0.00000 0.00002 0.00002 2.14319 A21 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A22 2.16413 0.00000 0.00000 0.00003 0.00003 2.16416 A23 1.70436 -0.00003 0.00000 -0.00008 -0.00008 1.70428 A24 2.13291 0.00000 0.00000 0.00001 0.00001 2.13293 A25 1.36473 0.00000 0.00000 -0.00014 -0.00014 1.36460 A26 1.97861 0.00000 0.00000 -0.00001 -0.00001 1.97860 A27 1.74818 0.00002 0.00000 0.00001 0.00001 1.74819 A28 2.11823 -0.00003 0.00000 -0.00006 -0.00006 2.11817 A29 2.27710 0.00000 0.00000 0.00005 0.00005 2.27715 D1 0.01480 0.00000 0.00000 -0.00008 -0.00008 0.01472 D2 -3.12827 0.00000 0.00000 -0.00013 -0.00013 -3.12840 D3 -3.13224 0.00000 0.00000 -0.00003 -0.00003 -3.13227 D4 0.00787 0.00000 0.00000 -0.00008 -0.00008 0.00780 D5 -0.00154 0.00000 0.00000 -0.00001 -0.00001 -0.00155 D6 3.13265 0.00000 0.00000 0.00001 0.00001 3.13267 D7 -3.13789 0.00000 0.00000 -0.00006 -0.00006 -3.13795 D8 -0.00370 0.00000 0.00000 -0.00004 -0.00004 -0.00373 D9 -0.00318 0.00000 0.00000 0.00012 0.00012 -0.00306 D10 -3.02148 0.00001 0.00000 0.00003 0.00003 -3.02145 D11 3.13983 0.00000 0.00000 0.00017 0.00017 3.14000 D12 0.12153 0.00001 0.00000 0.00008 0.00008 0.12161 D13 -0.02034 -0.00001 0.00000 -0.00007 -0.00007 -0.02041 D14 -3.03844 0.00000 0.00000 0.00000 0.00000 -3.03844 D15 2.99647 -0.00001 0.00000 0.00002 0.00002 2.99649 D16 -0.02163 0.00000 0.00000 0.00009 0.00009 -0.02154 D17 -0.04713 0.00000 0.00000 -0.00002 -0.00002 -0.04716 D18 -2.79839 0.00000 0.00000 -0.00023 -0.00023 -2.79862 D19 -3.06040 0.00000 0.00000 -0.00012 -0.00012 -3.06052 D20 0.47152 0.00000 0.00000 -0.00033 -0.00033 0.47120 D21 0.03414 0.00001 0.00000 -0.00001 -0.00001 0.03413 D22 -3.11818 0.00000 0.00000 0.00000 0.00000 -3.11818 D23 3.05292 0.00000 0.00000 -0.00008 -0.00008 3.05284 D24 -0.09940 0.00000 0.00000 -0.00007 -0.00007 -0.09946 D25 -0.37612 -0.00001 0.00000 0.00021 0.00021 -0.37590 D26 1.03562 -0.00002 0.00000 0.00000 0.00000 1.03562 D27 2.90593 -0.00002 0.00000 -0.00004 -0.00004 2.90588 D28 2.89195 0.00000 0.00000 0.00029 0.00029 2.89224 D29 -1.97950 -0.00002 0.00000 0.00007 0.00007 -1.97943 D30 -0.10919 -0.00001 0.00000 0.00003 0.00003 -0.10917 D31 -0.02341 0.00000 0.00000 0.00006 0.00006 -0.02336 D32 3.12589 0.00000 0.00000 0.00003 0.00003 3.12592 D33 3.12938 0.00000 0.00000 0.00004 0.00004 3.12942 D34 -0.00451 0.00000 0.00000 0.00002 0.00002 -0.00449 D35 -0.69721 -0.00001 0.00000 -0.00007 -0.00007 -0.69728 D36 1.45387 0.00000 0.00000 -0.00003 -0.00003 1.45383 D37 -2.87503 0.00000 0.00000 -0.00006 -0.00006 -2.87509 D38 1.78149 0.00000 0.00000 0.00006 0.00006 1.78155 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000372 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy= 9.359164D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1026 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0833 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4259 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4519 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5217 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6627 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3604 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0392 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5735 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4483 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5872 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0801 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0328 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5035 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6828 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9648 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3495 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2214 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8908 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8863 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3425 -DE/DX = 0.0 ! ! A20 A(3,10,18) 122.7943 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.4713 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9954 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6525 -DE/DX = 0.0 ! ! A24 A(4,11,19) 122.2068 -DE/DX = 0.0 ! ! A25 A(14,11,16) 78.1935 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.366 -DE/DX = 0.0 ! ! A27 A(16,11,19) 100.1633 -DE/DX = 0.0 ! ! A28 A(11,16,17) 121.3655 -DE/DX = 0.0 ! ! A29 A(15,17,16) 130.4683 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.848 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2366 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4641 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4512 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0881 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4878 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7877 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2118 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1822 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.118 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.899 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9631 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1656 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0899 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6849 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2395 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7005 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -160.336 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3481 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 27.0164 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9563 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6585 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9197 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6951 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5499 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 59.3366 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 166.4973 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.6966 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -113.417 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -6.2563 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3414 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1001 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3002 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2584 -DE/DX = 0.0 ! ! D35 D(4,11,16,17) -39.9471 -DE/DX = 0.0 ! ! D36 D(14,11,16,17) 83.3005 -DE/DX = 0.0 ! ! D37 D(19,11,16,17) -164.727 -DE/DX = 0.0 ! ! D38 D(11,16,17,15) 102.0719 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|C8H8O2S1|TW2115|15-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.5570457203,-1.0791757326,-0.2881987356|C, -1.4885855129,-1.3801599787,0.4871741999|C,-0.5124153461,-0.3644439477 ,0.8727895793|C,-0.7254500263,0.9964145481,0.3878451925|C,-1.880471198 1,1.2477118776,-0.4684964776|C,-2.7604969084,0.2678229188,-0.780861623 4|H,0.8224819008,-1.7449450766,1.8325796493|H,-3.2894959492,-1.8364746 099,-0.5681290987|H,-1.3202824463,-2.3928402585,0.8523877377|C,0.63531 72997,-0.7194005256,1.5402028128|C,0.2048897438,1.9763319922,0.6045759 803|H,-2.0095681745,2.2652214168,-0.8385222895|H,-3.6302097987,0.45472 25597,-1.4069707288|H,0.9530510312,1.9394089306,1.3888809913|O,1.77433 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 11:54:02 2017.