Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12904. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp16 15_ex3_da2_exo_transitionstate.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.92192 -0.4955 0. C -2.01392 0.87103 -0.07202 C -0.75964 -0.52563 -2.11042 C -1.26902 -1.22344 -1.04103 H -2.44096 -1.05372 0.77961 H -1.31706 -2.30757 -1.04319 C -1.05907 1.65166 -0.88668 C -0.36789 0.89928 -1.96704 H -0.43768 -1.03606 -3.01949 H -2.5966 1.43336 0.65883 O -2.56037 0.01192 -2.82352 O -3.85563 2.20015 -2.14654 S -3.42951 0.85064 -2.02235 C -0.82858 2.94846 -0.62958 C 0.56722 1.43294 -2.7661 H 0.90347 2.45753 -2.69057 H 1.06129 0.8827 -3.55388 H -0.12982 3.55401 -1.18761 H -1.33059 3.49699 0.15391 Add virtual bond connecting atoms O11 and C3 Dist= 3.80D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3715 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4283 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0903 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.4781 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0908 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3748 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4847 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0912 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.01 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0852 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4869 calculate D2E/DX2 analytically ! ! R12 R(7,14) 1.342 calculate D2E/DX2 analytically ! ! R13 R(8,15) 1.3408 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4494 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.4206 calculate D2E/DX2 analytically ! ! R16 R(14,18) 1.08 calculate D2E/DX2 analytically ! ! R17 R(14,19) 1.0802 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.081 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0805 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.0138 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.0465 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.5443 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.7853 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.9498 calculate D2E/DX2 analytically ! ! A6 A(7,2,10) 116.2371 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 120.6491 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 121.3291 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 94.5757 calculate D2E/DX2 analytically ! ! A10 A(8,3,9) 116.8428 calculate D2E/DX2 analytically ! ! A11 A(8,3,11) 90.8011 calculate D2E/DX2 analytically ! ! A12 A(9,3,11) 95.3867 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.5317 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 119.3664 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.462 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 115.6899 calculate D2E/DX2 analytically ! ! A17 A(2,7,14) 121.0453 calculate D2E/DX2 analytically ! ! A18 A(8,7,14) 123.2512 calculate D2E/DX2 analytically ! ! A19 A(3,8,7) 115.6659 calculate D2E/DX2 analytically ! ! A20 A(3,8,15) 120.5612 calculate D2E/DX2 analytically ! ! A21 A(7,8,15) 123.7658 calculate D2E/DX2 analytically ! ! A22 A(3,11,13) 119.7275 calculate D2E/DX2 analytically ! ! A23 A(11,13,12) 132.9413 calculate D2E/DX2 analytically ! ! A24 A(7,14,18) 123.6396 calculate D2E/DX2 analytically ! ! A25 A(7,14,19) 123.3572 calculate D2E/DX2 analytically ! ! A26 A(18,14,19) 113.0014 calculate D2E/DX2 analytically ! ! A27 A(8,15,16) 123.5425 calculate D2E/DX2 analytically ! ! A28 A(8,15,17) 123.4168 calculate D2E/DX2 analytically ! ! A29 A(16,15,17) 113.0407 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -23.1741 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 173.6304 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,7) 164.148 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) 0.9525 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.8813 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -171.8492 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 171.9784 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) 1.0105 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,8) 21.7513 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,14) -156.9522 calculate D2E/DX2 analytically ! ! D11 D(10,2,7,8) -174.2956 calculate D2E/DX2 analytically ! ! D12 D(10,2,7,14) 7.001 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,1) 25.4629 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,6) -163.767 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) -167.3378 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) 3.4323 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,1) -68.1909 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,6) 102.5793 calculate D2E/DX2 analytically ! ! D19 D(4,3,8,7) -25.2445 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,15) 153.8229 calculate D2E/DX2 analytically ! ! D21 D(9,3,8,7) 167.0016 calculate D2E/DX2 analytically ! ! D22 D(9,3,8,15) -13.931 calculate D2E/DX2 analytically ! ! D23 D(11,3,8,7) 70.5536 calculate D2E/DX2 analytically ! ! D24 D(11,3,8,15) -110.379 calculate D2E/DX2 analytically ! ! D25 D(4,3,11,13) 62.6269 calculate D2E/DX2 analytically ! ! D26 D(8,3,11,13) -58.2087 calculate D2E/DX2 analytically ! ! D27 D(9,3,11,13) -175.2679 calculate D2E/DX2 analytically ! ! D28 D(2,7,8,3) 1.8011 calculate D2E/DX2 analytically ! ! D29 D(2,7,8,15) -177.233 calculate D2E/DX2 analytically ! ! D30 D(14,7,8,3) -179.5272 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,15) 1.4387 calculate D2E/DX2 analytically ! ! D32 D(2,7,14,18) 179.0436 calculate D2E/DX2 analytically ! ! D33 D(2,7,14,19) -1.4792 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,18) 0.4407 calculate D2E/DX2 analytically ! ! D35 D(8,7,14,19) 179.9179 calculate D2E/DX2 analytically ! ! D36 D(3,8,15,16) -178.6898 calculate D2E/DX2 analytically ! ! D37 D(3,8,15,17) 1.4311 calculate D2E/DX2 analytically ! ! D38 D(7,8,15,16) 0.2991 calculate D2E/DX2 analytically ! ! D39 D(7,8,15,17) -179.5801 calculate D2E/DX2 analytically ! ! D40 D(3,11,13,12) 109.8608 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.921922 -0.495495 0.000000 2 6 0 -2.013917 0.871029 -0.072022 3 6 0 -0.759642 -0.525633 -2.110419 4 6 0 -1.269023 -1.223443 -1.041027 5 1 0 -2.440959 -1.053715 0.779610 6 1 0 -1.317055 -2.307565 -1.043188 7 6 0 -1.059069 1.651658 -0.886676 8 6 0 -0.367885 0.899279 -1.967037 9 1 0 -0.437676 -1.036063 -3.019492 10 1 0 -2.596599 1.433362 0.658833 11 8 0 -2.560369 0.011921 -2.823524 12 8 0 -3.855625 2.200150 -2.146544 13 16 0 -3.429506 0.850637 -2.022354 14 6 0 -0.828575 2.948456 -0.629582 15 6 0 0.567221 1.432945 -2.766095 16 1 0 0.903470 2.457535 -2.690568 17 1 0 1.061294 0.882698 -3.553884 18 1 0 -0.129815 3.554006 -1.187612 19 1 0 -1.330591 3.496986 0.153907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371509 0.000000 3 C 2.409496 2.771089 0.000000 4 C 1.428259 2.425005 1.374775 0.000000 5 H 1.090321 2.147622 3.384962 2.171857 0.000000 6 H 2.176627 3.395915 2.150575 1.085188 2.481510 7 C 2.478099 1.478099 2.515512 2.886886 3.464848 8 C 2.868738 2.510239 1.484724 2.485054 3.956753 9 H 3.407717 3.848261 1.091153 2.154199 4.294954 10 H 2.147030 1.090819 3.857568 3.422075 2.494867 11 O 2.938941 2.933844 2.010000 2.524083 3.759310 12 O 3.951374 3.076051 4.125083 4.430989 4.599054 13 S 2.859160 2.410001 3.005004 3.151586 3.529134 14 C 3.667776 2.455934 3.777158 4.215213 4.539050 15 C 4.191181 3.773069 2.454894 3.661154 5.273011 16 H 4.893095 4.229058 3.464362 4.581518 5.962903 17 H 4.840360 4.645473 2.717130 4.022519 5.898698 18 H 4.584815 3.463055 4.229859 4.913583 5.517467 19 H 4.038968 2.722798 4.651303 4.869713 4.725812 6 7 8 9 10 6 H 0.000000 7 C 3.970705 0.000000 8 C 3.469621 1.486940 0.000000 9 H 2.509144 3.486958 2.204105 0.000000 10 H 4.304491 2.190947 3.485341 4.928396 0.000000 11 O 3.177332 2.948562 2.515544 2.375395 3.761465 12 O 5.289728 3.115901 3.726771 4.787221 3.169109 13 S 3.923704 2.747794 3.062507 3.674911 2.867415 14 C 5.294850 1.341980 2.490010 4.662710 2.661096 15 C 4.528832 2.494969 1.340789 2.677691 4.662605 16 H 5.509153 2.784784 2.137289 3.756606 4.951555 17 H 4.705095 3.493027 2.135629 2.492816 5.606282 18 H 5.982342 2.138458 2.777005 4.951696 3.740523 19 H 5.926722 2.135831 3.489024 5.605024 2.473109 11 12 13 14 15 11 O 0.000000 12 O 2.631413 0.000000 13 S 1.449385 1.420629 0.000000 14 C 4.054100 3.467588 3.620152 0.000000 15 C 3.435757 4.531447 4.106831 2.968115 0.000000 16 H 4.242274 4.796998 4.669402 2.736539 1.080996 17 H 3.795803 5.281324 4.744881 4.048519 1.080505 18 H 4.596756 4.078497 4.346603 1.079979 2.734295 19 H 4.745854 3.653718 4.018049 1.080167 4.048255 16 17 18 19 16 H 0.000000 17 H 1.802868 0.000000 18 H 2.128099 3.762163 0.000000 19 H 3.763313 5.128677 1.801329 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121868 -1.314663 1.577929 2 6 0 -0.213862 0.051861 1.505907 3 6 0 1.040412 -1.344801 -0.532490 4 6 0 0.531031 -2.042611 0.536902 5 1 0 -0.640905 -1.872883 2.357539 6 1 0 0.482999 -3.126733 0.534741 7 6 0 0.740987 0.832490 0.691253 8 6 0 1.432170 0.080110 -0.389108 9 1 0 1.362378 -1.855232 -1.441563 10 1 0 -0.796544 0.614194 2.236762 11 8 0 -0.760314 -0.807247 -1.245595 12 8 0 -2.055569 1.380983 -0.568615 13 16 0 -1.629451 0.031470 -0.444425 14 6 0 0.971481 2.129288 0.948347 15 6 0 2.367276 0.613776 -1.188166 16 1 0 2.703526 1.638366 -1.112639 17 1 0 2.861349 0.063529 -1.975955 18 1 0 1.670241 2.734837 0.390317 19 1 0 0.469465 2.677818 1.731836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2931781 1.0808589 0.9247618 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.5406005724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.796297208723E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.08D-04 Max=4.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.74D-05 Max=9.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.21D-05 Max=2.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.13D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.94D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.30D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.36D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.88D-09 Max=4.27D-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 -- -1.17271 -1.10836 -1.07959 -1.01399 -0.99033 Alpha occ. eigenvalues -- -0.90046 -0.84456 -0.77012 -0.74333 -0.71720 Alpha occ. eigenvalues -- -0.63203 -0.60619 -0.59812 -0.58269 -0.54436 Alpha occ. eigenvalues -- -0.53884 -0.52596 -0.52194 -0.50934 -0.48971 Alpha occ. eigenvalues -- -0.47372 -0.45265 -0.44159 -0.43365 -0.42684 Alpha occ. eigenvalues -- -0.40158 -0.37293 -0.34738 -0.31108 Alpha virt. eigenvalues -- -0.03028 -0.01343 0.02229 0.03007 0.04382 Alpha virt. eigenvalues -- 0.08716 0.10584 0.13688 0.13896 0.15288 Alpha virt. eigenvalues -- 0.16620 0.17890 0.19122 0.19726 0.20818 Alpha virt. eigenvalues -- 0.21272 0.21383 0.21612 0.22015 0.22420 Alpha virt. eigenvalues -- 0.22726 0.22817 0.23823 0.28682 0.29623 Alpha virt. eigenvalues -- 0.30097 0.30902 0.33746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.030520 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.306069 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.933286 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.306245 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861750 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837135 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.944729 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.000488 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854526 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.834852 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.604759 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.602280 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.837874 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.351185 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.331196 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840158 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.842666 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840660 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839624 Mulliken charges: 1 1 C -0.030520 2 C -0.306069 3 C 0.066714 4 C -0.306245 5 H 0.138250 6 H 0.162865 7 C 0.055271 8 C -0.000488 9 H 0.145474 10 H 0.165148 11 O -0.604759 12 O -0.602280 13 S 1.162126 14 C -0.351185 15 C -0.331196 16 H 0.159842 17 H 0.157334 18 H 0.159340 19 H 0.160376 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.107730 2 C -0.140921 3 C 0.212188 4 C -0.143380 7 C 0.055271 8 C -0.000488 11 O -0.604759 12 O -0.602280 13 S 1.162126 14 C -0.031468 15 C -0.014021 APT charges: 1 1 C -0.030520 2 C -0.306069 3 C 0.066714 4 C -0.306245 5 H 0.138250 6 H 0.162865 7 C 0.055271 8 C -0.000488 9 H 0.145474 10 H 0.165148 11 O -0.604759 12 O -0.602280 13 S 1.162126 14 C -0.351185 15 C -0.331196 16 H 0.159842 17 H 0.157334 18 H 0.159340 19 H 0.160376 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.107730 2 C -0.140921 3 C 0.212188 4 C -0.143380 7 C 0.055271 8 C -0.000488 11 O -0.604759 12 O -0.602280 13 S 1.162126 14 C -0.031468 15 C -0.014021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5224 Y= -0.8905 Z= 1.4613 Tot= 1.7893 N-N= 3.485406005724D+02 E-N=-6.254184742836D+02 KE=-3.454429051556D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.955 -17.494 121.506 -23.521 5.081 71.036 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 0.000001591 0.000005235 -0.000002656 2 6 0.003290536 0.000015338 0.004515272 3 6 0.009128098 -0.002702461 0.003697742 4 6 -0.000004616 0.000042260 -0.000036014 5 1 0.000009982 0.000006661 -0.000016000 6 1 -0.000003469 0.000010830 -0.000004464 7 6 -0.000018987 -0.000007419 0.000036920 8 6 0.000012729 -0.000035163 -0.000036709 9 1 0.000015050 -0.000020405 -0.000008218 10 1 0.000005960 0.000004306 0.000004529 11 8 -0.009218596 0.002770807 -0.003556861 12 8 -0.000031141 0.000130109 -0.000009340 13 16 -0.003188622 -0.000234429 -0.004570868 14 6 -0.000023731 -0.000008988 -0.000027582 15 6 0.000016608 0.000008404 -0.000018619 16 1 -0.000000921 -0.000002015 0.000007261 17 1 -0.000006602 -0.000003131 0.000004367 18 1 0.000009613 0.000017221 0.000017185 19 1 0.000006518 0.000002840 0.000004053 ------------------------------------------------------------------- Cartesian Forces: Max 0.009218596 RMS 0.002184356 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015156490 RMS 0.002752009 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02302 0.00176 0.00725 0.01048 0.01180 Eigenvalues --- 0.01684 0.01823 0.01933 0.01987 0.02087 Eigenvalues --- 0.02350 0.02861 0.03488 0.04041 0.04440 Eigenvalues --- 0.04544 0.06542 0.07797 0.08013 0.08539 Eigenvalues --- 0.08595 0.10176 0.10472 0.10683 0.10806 Eigenvalues --- 0.10936 0.13714 0.14420 0.14885 0.15644 Eigenvalues --- 0.17920 0.18851 0.26027 0.26376 0.26848 Eigenvalues --- 0.26902 0.27274 0.27933 0.27994 0.28054 Eigenvalues --- 0.30588 0.36938 0.37459 0.39252 0.45820 Eigenvalues --- 0.50318 0.57773 0.60627 0.72044 0.75589 Eigenvalues --- 0.77178 Eigenvectors required to have negative eigenvalues: R9 D9 D1 D13 D3 1 0.76393 -0.21984 0.21474 -0.20406 0.18443 D19 D10 D14 D20 R14 1 0.18280 -0.18171 -0.16630 0.15006 -0.13512 RFO step: Lambda0=5.572972594D-03 Lambda=-1.77676532D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05502538 RMS(Int)= 0.00769396 Iteration 2 RMS(Cart)= 0.01099573 RMS(Int)= 0.00088333 Iteration 3 RMS(Cart)= 0.00002452 RMS(Int)= 0.00088321 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59178 -0.00014 0.00000 0.03127 0.03133 2.62311 R2 2.69902 0.00073 0.00000 -0.03891 -0.03886 2.66016 R3 2.06041 -0.00002 0.00000 0.00051 0.00051 2.06092 R4 2.79320 0.00041 0.00000 0.00231 0.00228 2.79548 R5 2.06135 0.00000 0.00000 -0.00133 -0.00133 2.06002 R6 2.59795 0.00083 0.00000 0.03831 0.03830 2.63624 R7 2.80572 0.00053 0.00000 0.00882 0.00881 2.81454 R8 2.06198 0.00002 0.00000 0.00053 0.00053 2.06251 R9 3.79835 0.01474 0.00000 -0.26477 -0.26477 3.53358 R10 2.05071 -0.00001 0.00000 -0.00195 -0.00195 2.04876 R11 2.80991 0.00108 0.00000 0.00009 0.00004 2.80995 R12 2.53597 0.00001 0.00000 -0.00142 -0.00142 2.53456 R13 2.53372 0.00001 0.00000 -0.00205 -0.00205 2.53167 R14 2.73894 -0.00066 0.00000 0.04447 0.04447 2.78341 R15 2.68460 0.00013 0.00000 0.01141 0.01141 2.69601 R16 2.04086 0.00001 0.00000 -0.00096 -0.00096 2.03990 R17 2.04122 0.00000 0.00000 -0.00040 -0.00040 2.04082 R18 2.04279 0.00000 0.00000 0.00130 0.00130 2.04409 R19 2.04186 0.00000 0.00000 0.00022 0.00022 2.04208 A1 2.09464 0.00025 0.00000 -0.00614 -0.00807 2.08657 A2 2.11266 -0.00001 0.00000 -0.01113 -0.01021 2.10245 A3 2.06899 -0.00011 0.00000 0.01597 0.01690 2.08589 A4 2.10810 -0.00072 0.00000 -0.02415 -0.02814 2.07996 A5 2.11097 0.00047 0.00000 -0.00808 -0.00950 2.10147 A6 2.02872 0.00039 0.00000 0.00149 -0.00013 2.02859 A7 2.10572 -0.00206 0.00000 -0.02832 -0.03223 2.07350 A8 2.11759 0.00061 0.00000 -0.00382 -0.00483 2.11276 A9 1.65066 0.00392 0.00000 0.03516 0.03627 1.68692 A10 2.03929 0.00104 0.00000 0.00961 0.00813 2.04742 A11 1.58478 0.00327 0.00000 0.06847 0.06935 1.65413 A12 1.66481 -0.00542 0.00000 0.00024 -0.00022 1.66459 A13 2.06877 0.00142 0.00000 -0.01281 -0.01485 2.05392 A14 2.08334 -0.00031 0.00000 0.02129 0.02218 2.10551 A15 2.11991 -0.00090 0.00000 -0.01112 -0.01016 2.10975 A16 2.01917 0.00052 0.00000 -0.01035 -0.01224 2.00693 A17 2.11264 -0.00030 0.00000 0.00821 0.00915 2.12179 A18 2.15114 -0.00024 0.00000 0.00225 0.00318 2.15432 A19 2.01875 0.00080 0.00000 -0.01024 -0.01207 2.00668 A20 2.10419 -0.00037 0.00000 0.00238 0.00330 2.10749 A21 2.16012 -0.00045 0.00000 0.00791 0.00882 2.16894 A22 2.08964 0.01516 0.00000 0.02311 0.02311 2.11275 A23 2.32026 -0.00001 0.00000 -0.04278 -0.04278 2.27748 A24 2.15792 0.00003 0.00000 0.00097 0.00097 2.15889 A25 2.15299 -0.00001 0.00000 -0.00135 -0.00135 2.15164 A26 1.97225 -0.00002 0.00000 0.00037 0.00037 1.97262 A27 2.15622 0.00000 0.00000 -0.00282 -0.00282 2.15340 A28 2.15403 -0.00001 0.00000 0.00210 0.00210 2.15612 A29 1.97293 0.00001 0.00000 0.00072 0.00072 1.97366 D1 -0.40446 0.00113 0.00000 -0.11839 -0.11784 -0.52230 D2 3.03042 0.00049 0.00000 0.00574 0.00540 3.03583 D3 2.86492 0.00000 0.00000 -0.10755 -0.10703 2.75790 D4 0.01662 -0.00064 0.00000 0.01658 0.01621 0.03284 D5 -0.01538 -0.00074 0.00000 -0.01695 -0.01689 -0.03227 D6 -2.99933 -0.00215 0.00000 0.00262 0.00292 -2.99641 D7 3.00159 0.00038 0.00000 -0.02944 -0.02954 2.97205 D8 0.01764 -0.00103 0.00000 -0.00987 -0.00973 0.00790 D9 0.37963 -0.00128 0.00000 0.13010 0.12956 0.50919 D10 -2.73933 -0.00028 0.00000 0.12502 0.12467 -2.61466 D11 -3.04203 -0.00064 0.00000 0.01027 0.01008 -3.03195 D12 0.12219 0.00036 0.00000 0.00518 0.00519 0.12738 D13 0.44441 0.00015 0.00000 0.13326 0.13252 0.57693 D14 -2.85827 0.00165 0.00000 0.11631 0.11570 -2.74257 D15 -2.92060 -0.00193 0.00000 0.01383 0.01418 -2.90641 D16 0.05991 -0.00043 0.00000 -0.00312 -0.00263 0.05728 D17 -1.19016 -0.00577 0.00000 0.03556 0.03583 -1.15432 D18 1.79035 -0.00427 0.00000 0.01861 0.01902 1.80936 D19 -0.44060 -0.00021 0.00000 -0.11240 -0.11148 -0.55208 D20 2.68472 -0.00125 0.00000 -0.10901 -0.10828 2.57643 D21 2.91473 0.00181 0.00000 0.00326 0.00381 2.91854 D22 -0.24314 0.00077 0.00000 0.00664 0.00701 -0.23614 D23 1.23139 0.00616 0.00000 -0.03267 -0.03310 1.19829 D24 -1.92648 0.00512 0.00000 -0.02929 -0.02991 -1.95639 D25 1.09305 -0.00025 0.00000 0.05039 0.05077 1.14382 D26 -1.01593 0.00125 0.00000 0.06965 0.06940 -0.94653 D27 -3.05900 0.00018 0.00000 0.05222 0.05208 -3.00693 D28 0.03143 0.00108 0.00000 -0.01650 -0.01645 0.01498 D29 -3.09330 0.00216 0.00000 -0.01994 -0.01971 -3.11300 D30 -3.13334 0.00006 0.00000 -0.01122 -0.01138 3.13847 D31 0.02511 0.00114 0.00000 -0.01466 -0.01463 0.01048 D32 3.12490 -0.00054 0.00000 0.00566 0.00556 3.13046 D33 -0.02582 -0.00053 0.00000 0.00477 0.00467 -0.02115 D34 0.00769 0.00052 0.00000 0.00034 0.00044 0.00813 D35 3.14016 0.00054 0.00000 -0.00055 -0.00045 3.13971 D36 -3.11872 0.00056 0.00000 -0.00155 -0.00146 -3.12018 D37 0.02498 0.00056 0.00000 -0.00290 -0.00280 0.02218 D38 0.00522 -0.00056 0.00000 0.00193 0.00184 0.00706 D39 -3.13426 -0.00056 0.00000 0.00059 0.00050 -3.13377 D40 1.91743 -0.00002 0.00000 -0.10940 -0.10940 1.80803 Item Value Threshold Converged? Maximum Force 0.015156 0.000450 NO RMS Force 0.002752 0.000300 NO Maximum Displacement 0.174653 0.001800 NO RMS Displacement 0.057733 0.001200 NO Predicted change in Energy= 2.409237D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906492 -0.491942 -0.003540 2 6 0 -2.077055 0.879654 -0.131715 3 6 0 -0.836460 -0.498555 -2.150001 4 6 0 -1.252958 -1.208649 -1.023753 5 1 0 -2.384516 -1.034633 0.812776 6 1 0 -1.227430 -2.292395 -1.008379 7 6 0 -1.080927 1.661846 -0.896073 8 6 0 -0.397395 0.915069 -1.985180 9 1 0 -0.525981 -1.016558 -3.059125 10 1 0 -2.665745 1.433187 0.599990 11 8 0 -2.543973 -0.059550 -2.773030 12 8 0 -3.763203 2.204499 -2.206182 13 16 0 -3.427423 0.832846 -2.003208 14 6 0 -0.814514 2.942053 -0.597759 15 6 0 0.557034 1.431889 -2.770526 16 1 0 0.921522 2.445875 -2.675529 17 1 0 1.041215 0.880200 -3.563588 18 1 0 -0.088227 3.541321 -1.125620 19 1 0 -1.313717 3.482580 0.192769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388090 0.000000 3 C 2.398397 2.740805 0.000000 4 C 1.407697 2.415756 1.395040 0.000000 5 H 1.090593 2.156638 3.385544 2.164150 0.000000 6 H 2.170820 3.398867 2.161948 1.084156 2.497483 7 C 2.473252 1.479304 2.509867 2.878479 3.448262 8 C 2.860761 2.501569 1.489388 2.483246 3.946967 9 H 3.393764 3.817221 1.091435 2.169823 4.294892 10 H 2.155652 1.090114 3.826273 3.407610 2.492891 11 O 2.874616 2.841946 1.869891 2.459088 3.719438 12 O 3.945859 2.983575 3.984405 4.398755 4.637549 13 S 2.840240 2.308283 2.916722 3.139320 3.536227 14 C 3.652100 2.462661 3.774616 4.195478 4.502060 15 C 4.174481 3.769179 2.460384 3.646879 5.251333 16 H 4.875239 4.232671 3.469344 4.562047 5.933978 17 H 4.821379 4.636956 2.724859 4.009649 5.878332 18 H 4.564248 3.468106 4.234361 4.891747 5.474457 19 H 4.023275 2.731886 4.643897 4.846777 4.683613 6 7 8 9 10 6 H 0.000000 7 C 3.958548 0.000000 8 C 3.454117 1.486959 0.000000 9 H 2.515024 3.487207 2.213838 0.000000 10 H 4.305295 2.191378 3.478070 4.895811 0.000000 11 O 3.135741 2.937120 2.485636 2.251668 3.690577 12 O 5.299710 3.034050 3.611113 4.645678 3.110296 13 S 3.949276 2.723790 3.031197 3.599114 2.777986 14 C 5.266741 1.341230 2.491504 4.670351 2.671767 15 C 4.489962 2.499874 1.339703 2.692787 4.663334 16 H 5.463386 2.791230 2.135296 3.772380 4.962162 17 H 4.662746 3.497156 2.135927 2.511629 5.602030 18 H 5.945063 2.137889 2.780581 4.970346 3.750408 19 H 5.899198 2.134207 3.489301 5.606923 2.488739 11 12 13 14 15 11 O 0.000000 12 O 2.633202 0.000000 13 S 1.472915 1.426667 0.000000 14 C 4.090532 3.438863 3.640239 0.000000 15 C 3.441023 4.424913 4.101649 2.980378 0.000000 16 H 4.277418 4.714360 4.686918 2.752661 1.081685 17 H 3.789682 5.165148 4.733472 4.060925 1.080621 18 H 4.659497 4.057111 4.388192 1.079468 2.751687 19 H 4.780813 3.659022 4.038708 1.079957 4.060315 16 17 18 19 16 H 0.000000 17 H 1.803971 0.000000 18 H 2.149841 3.781653 0.000000 19 H 3.781294 5.140847 1.800951 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218309 -1.276835 1.589758 2 6 0 -0.274780 0.102719 1.446801 3 6 0 0.853330 -1.394421 -0.552687 4 6 0 0.376621 -2.055771 0.579348 5 1 0 -0.741683 -1.769572 2.409930 6 1 0 0.312606 -3.137706 0.606017 7 6 0 0.784550 0.791949 0.677958 8 6 0 1.407082 -0.020156 -0.400924 9 1 0 1.122469 -1.945871 -1.455293 10 1 0 -0.817770 0.710640 2.170639 11 8 0 -0.810451 -0.822717 -1.186311 12 8 0 -1.840257 1.540051 -0.647257 13 16 0 -1.619340 0.147607 -0.428916 14 6 0 1.154870 2.048913 0.963969 15 6 0 2.403016 0.407837 -1.188159 16 1 0 2.849662 1.389259 -1.102351 17 1 0 2.842173 -0.190277 -1.973743 18 1 0 1.929548 2.580613 0.432536 19 1 0 0.699830 2.637116 1.747080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2972298 1.1087565 0.9414373 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.0649399799 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_exo_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999110 0.008059 0.002430 0.041322 Ang= 4.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.937808901858E-02 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001120002 -0.006263242 -0.001843473 2 6 -0.002764496 0.004785069 -0.002191244 3 6 -0.001979359 0.003566955 -0.004972287 4 6 -0.003924424 -0.001909646 0.006002957 5 1 0.000436327 0.000010439 0.000160710 6 1 0.000368859 -0.000043325 0.000359270 7 6 0.000828473 0.000576659 0.000086104 8 6 0.001025376 0.000993304 -0.000535831 9 1 0.000751917 -0.000424253 -0.000217325 10 1 0.000101664 0.000098965 0.000405017 11 8 0.005887794 -0.004211904 -0.002965592 12 8 -0.000140520 0.000784924 0.000030612 13 16 -0.001438222 0.002206303 0.005706508 14 6 -0.000008264 -0.000158480 -0.000161791 15 6 -0.000173286 -0.000031833 0.000202973 16 1 -0.000043320 0.000018449 -0.000030355 17 1 0.000002112 -0.000002217 0.000014830 18 1 -0.000067850 0.000025134 -0.000055276 19 1 0.000017218 -0.000021302 0.000004192 ------------------------------------------------------------------- Cartesian Forces: Max 0.006263242 RMS 0.002224094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009160768 RMS 0.001723703 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05008 0.00183 0.00828 0.01068 0.01275 Eigenvalues --- 0.01690 0.01823 0.01932 0.01986 0.02095 Eigenvalues --- 0.02350 0.02858 0.03489 0.04168 0.04440 Eigenvalues --- 0.04566 0.06535 0.07799 0.08027 0.08538 Eigenvalues --- 0.08595 0.10156 0.10437 0.10682 0.10800 Eigenvalues --- 0.10908 0.13674 0.14416 0.14884 0.15624 Eigenvalues --- 0.17915 0.18819 0.26026 0.26377 0.26848 Eigenvalues --- 0.26902 0.27271 0.27933 0.27987 0.28053 Eigenvalues --- 0.30489 0.36894 0.37417 0.39247 0.45810 Eigenvalues --- 0.50318 0.57696 0.60567 0.72038 0.75589 Eigenvalues --- 0.77177 Eigenvectors required to have negative eigenvalues: R9 D9 D1 D13 D3 1 -0.75897 0.21246 -0.20434 0.18502 -0.18248 D10 R14 D19 D14 R2 1 0.17323 0.17152 -0.16106 0.15971 -0.13659 RFO step: Lambda0=1.199693848D-03 Lambda=-7.81941579D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02196771 RMS(Int)= 0.00041980 Iteration 2 RMS(Cart)= 0.00058643 RMS(Int)= 0.00010281 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00010281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62311 0.00536 0.00000 -0.00338 -0.00336 2.61975 R2 2.66016 -0.00278 0.00000 0.00646 0.00647 2.66663 R3 2.06092 -0.00008 0.00000 -0.00038 -0.00038 2.06054 R4 2.79548 0.00087 0.00000 0.00012 0.00013 2.79561 R5 2.06002 0.00027 0.00000 0.00065 0.00065 2.06066 R6 2.63624 0.00534 0.00000 -0.00609 -0.00611 2.63013 R7 2.81454 0.00091 0.00000 -0.00340 -0.00342 2.81112 R8 2.06251 0.00060 0.00000 0.00080 0.00080 2.06332 R9 3.53358 -0.00514 0.00000 0.11158 0.11158 3.64516 R10 2.04876 0.00006 0.00000 0.00052 0.00052 2.04928 R11 2.80995 -0.00016 0.00000 0.00016 0.00016 2.81011 R12 2.53456 -0.00021 0.00000 0.00028 0.00028 2.53484 R13 2.53167 -0.00027 0.00000 0.00052 0.00052 2.53219 R14 2.78341 0.00576 0.00000 -0.00536 -0.00536 2.77805 R15 2.69601 0.00078 0.00000 -0.00113 -0.00113 2.69488 R16 2.03990 0.00000 0.00000 0.00031 0.00031 2.04021 R17 2.04082 -0.00002 0.00000 0.00018 0.00018 2.04100 R18 2.04409 0.00000 0.00000 -0.00032 -0.00032 2.04377 R19 2.04208 -0.00001 0.00000 -0.00003 -0.00003 2.04205 A1 2.08657 0.00006 0.00000 0.00368 0.00343 2.09001 A2 2.10245 0.00003 0.00000 0.00092 0.00102 2.10346 A3 2.08589 -0.00009 0.00000 -0.00319 -0.00309 2.08279 A4 2.07996 0.00024 0.00000 0.00918 0.00881 2.08877 A5 2.10147 -0.00023 0.00000 0.00159 0.00154 2.10302 A6 2.02859 -0.00014 0.00000 0.00066 0.00060 2.02919 A7 2.07350 0.00112 0.00000 0.01456 0.01408 2.08757 A8 2.11276 -0.00008 0.00000 -0.00105 -0.00112 2.11164 A9 1.68692 -0.00254 0.00000 -0.01398 -0.01380 1.67312 A10 2.04742 -0.00081 0.00000 -0.00247 -0.00256 2.04486 A11 1.65413 -0.00084 0.00000 -0.02460 -0.02445 1.62967 A12 1.66459 0.00272 0.00000 0.00524 0.00517 1.66976 A13 2.05392 -0.00113 0.00000 0.00560 0.00528 2.05920 A14 2.10551 0.00025 0.00000 -0.00485 -0.00478 2.10073 A15 2.10975 0.00085 0.00000 0.00234 0.00242 2.11217 A16 2.00693 0.00002 0.00000 0.00555 0.00531 2.01225 A17 2.12179 0.00014 0.00000 -0.00370 -0.00358 2.11821 A18 2.15432 -0.00014 0.00000 -0.00185 -0.00174 2.15258 A19 2.00668 -0.00030 0.00000 0.00403 0.00375 2.01043 A20 2.10749 0.00026 0.00000 -0.00089 -0.00075 2.10673 A21 2.16894 0.00005 0.00000 -0.00315 -0.00302 2.16592 A22 2.11275 -0.00916 0.00000 -0.02063 -0.02063 2.09212 A23 2.27748 0.00024 0.00000 0.00501 0.00501 2.28249 A24 2.15889 0.00001 0.00000 -0.00014 -0.00014 2.15875 A25 2.15164 -0.00001 0.00000 0.00034 0.00034 2.15198 A26 1.97262 0.00001 0.00000 -0.00021 -0.00021 1.97241 A27 2.15340 -0.00001 0.00000 0.00072 0.00072 2.15413 A28 2.15612 0.00000 0.00000 -0.00062 -0.00062 2.15550 A29 1.97366 0.00001 0.00000 -0.00010 -0.00010 1.97356 D1 -0.52230 -0.00027 0.00000 0.03600 0.03605 -0.48625 D2 3.03583 0.00014 0.00000 0.00485 0.00485 3.04068 D3 2.75790 -0.00025 0.00000 0.02445 0.02447 2.78237 D4 0.03284 0.00016 0.00000 -0.00670 -0.00673 0.02611 D5 -0.03227 0.00029 0.00000 0.00957 0.00954 -0.02273 D6 -2.99641 0.00045 0.00000 -0.01013 -0.01011 -3.00652 D7 2.97205 0.00028 0.00000 0.02133 0.02130 2.99335 D8 0.00790 0.00044 0.00000 0.00163 0.00165 0.00955 D9 0.50919 0.00057 0.00000 -0.03810 -0.03814 0.47105 D10 -2.61466 0.00002 0.00000 -0.03804 -0.03806 -2.65272 D11 -3.03195 0.00015 0.00000 -0.00810 -0.00811 -3.04006 D12 0.12738 -0.00040 0.00000 -0.00804 -0.00803 0.11935 D13 0.57693 -0.00016 0.00000 -0.04920 -0.04932 0.52761 D14 -2.74257 -0.00038 0.00000 -0.03021 -0.03030 -2.77287 D15 -2.90641 0.00045 0.00000 -0.01277 -0.01279 -2.91920 D16 0.05728 0.00023 0.00000 0.00621 0.00624 0.06351 D17 -1.15432 0.00205 0.00000 -0.01563 -0.01560 -1.16992 D18 1.80936 0.00183 0.00000 0.00335 0.00342 1.81279 D19 -0.55208 0.00019 0.00000 0.04397 0.04410 -0.50798 D20 2.57643 0.00060 0.00000 0.04241 0.04253 2.61896 D21 2.91854 -0.00053 0.00000 0.00879 0.00882 2.92736 D22 -0.23614 -0.00011 0.00000 0.00723 0.00725 -0.22889 D23 1.19829 -0.00303 0.00000 0.01638 0.01631 1.21459 D24 -1.95639 -0.00261 0.00000 0.01482 0.01473 -1.94165 D25 1.14382 -0.00069 0.00000 -0.03217 -0.03211 1.11170 D26 -0.94653 -0.00127 0.00000 -0.04026 -0.04031 -0.98684 D27 -3.00693 -0.00071 0.00000 -0.03479 -0.03480 -3.04172 D28 0.01498 -0.00067 0.00000 -0.00150 -0.00149 0.01350 D29 -3.11300 -0.00110 0.00000 0.00010 0.00013 -3.11288 D30 3.13847 -0.00011 0.00000 -0.00158 -0.00158 3.13688 D31 0.01048 -0.00054 0.00000 0.00002 0.00003 0.01051 D32 3.13046 0.00038 0.00000 0.00033 0.00032 3.13078 D33 -0.02115 0.00032 0.00000 -0.00027 -0.00028 -0.02144 D34 0.00813 -0.00022 0.00000 0.00032 0.00034 0.00847 D35 3.13971 -0.00028 0.00000 -0.00028 -0.00027 3.13944 D36 -3.12018 -0.00028 0.00000 -0.00050 -0.00050 -3.12068 D37 0.02218 -0.00024 0.00000 0.00123 0.00123 0.02341 D38 0.00706 0.00018 0.00000 -0.00216 -0.00216 0.00490 D39 -3.13377 0.00022 0.00000 -0.00043 -0.00043 -3.13420 D40 1.80803 -0.00025 0.00000 0.03937 0.03937 1.84740 Item Value Threshold Converged? Maximum Force 0.009161 0.000450 NO RMS Force 0.001724 0.000300 NO Maximum Displacement 0.079617 0.001800 NO RMS Displacement 0.021949 0.001200 NO Predicted change in Energy= 2.189831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.918187 -0.494253 -0.006937 2 6 0 -2.061609 0.880147 -0.117892 3 6 0 -0.807122 -0.507299 -2.136921 4 6 0 -1.264305 -1.214784 -1.028962 5 1 0 -2.407118 -1.038539 0.801553 6 1 0 -1.255495 -2.299099 -1.015724 7 6 0 -1.073064 1.659372 -0.895155 8 6 0 -0.385838 0.910814 -1.980826 9 1 0 -0.483849 -1.026639 -3.041321 10 1 0 -2.645267 1.436640 0.616106 11 8 0 -2.554368 -0.033968 -2.803171 12 8 0 -3.794603 2.199864 -2.166739 13 16 0 -3.433923 0.829974 -2.002473 14 6 0 -0.815633 2.944222 -0.608471 15 6 0 0.561711 1.434039 -2.770716 16 1 0 0.914429 2.452684 -2.683402 17 1 0 1.050303 0.882944 -3.561463 18 1 0 -0.095813 3.544688 -1.144107 19 1 0 -1.316492 3.487933 0.178947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386311 0.000000 3 C 2.402388 2.752312 0.000000 4 C 1.411120 2.419602 1.391806 0.000000 5 H 1.090393 2.155484 3.387748 2.165148 0.000000 6 H 2.171239 3.400518 2.160709 1.084431 2.493540 7 C 2.478158 1.479375 2.511409 2.883617 3.455031 8 C 2.866800 2.505927 1.487579 2.489159 3.953123 9 H 3.398271 3.830352 1.091860 2.166587 4.297300 10 H 2.155267 1.090456 3.838859 3.412236 2.493515 11 O 2.904396 2.879087 1.928938 2.491266 3.744981 12 O 3.929879 2.990434 4.031707 4.399632 4.606856 13 S 2.834290 2.331825 2.950671 3.136239 3.522531 14 C 3.660681 2.460392 3.774816 4.204218 4.514796 15 C 4.184098 3.771747 2.458494 3.658456 5.262005 16 H 4.885860 4.232200 3.467547 4.575410 5.946952 17 H 4.831487 4.641356 2.722522 4.021372 5.889123 18 H 4.574631 3.466590 4.232049 4.902163 5.489417 19 H 4.031675 2.728344 4.645922 4.855648 4.697452 6 7 8 9 10 6 H 0.000000 7 C 3.964506 0.000000 8 C 3.462840 1.487044 0.000000 9 H 2.513490 3.488246 2.210877 0.000000 10 H 4.306980 2.192109 3.482179 4.910829 0.000000 11 O 3.164310 2.949948 2.504274 2.308497 3.723226 12 O 5.292690 3.052186 3.649095 4.704923 3.106077 13 S 3.938314 2.736369 3.049234 3.637190 2.801246 14 C 5.277475 1.341379 2.490549 4.668681 2.668324 15 C 4.507610 2.498198 1.339977 2.687259 4.664255 16 H 5.483536 2.788782 2.135808 3.766826 4.958885 17 H 4.682188 3.495816 2.135812 2.504132 5.604989 18 H 5.959126 2.138086 2.778760 4.964577 3.747257 19 H 5.909374 2.134617 3.488880 5.607565 2.482852 11 12 13 14 15 11 O 0.000000 12 O 2.633103 0.000000 13 S 1.470078 1.426069 0.000000 14 C 4.087729 3.443332 3.642627 0.000000 15 C 3.444713 4.464162 4.113415 2.975404 0.000000 16 H 4.269700 4.744032 4.690951 2.745918 1.081514 17 H 3.795970 5.210820 4.747793 4.055952 1.080606 18 H 4.647985 4.066371 4.387419 1.079632 2.744637 19 H 4.777987 3.647246 4.038175 1.080050 4.055445 16 17 18 19 16 H 0.000000 17 H 1.803757 0.000000 18 H 2.140675 3.773867 0.000000 19 H 3.773830 5.135987 1.801041 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217997 -1.273286 1.590379 2 6 0 -0.267141 0.105726 1.457084 3 6 0 0.907594 -1.395162 -0.528503 4 6 0 0.394238 -2.052470 0.585739 5 1 0 -0.749454 -1.770401 2.402405 6 1 0 0.329540 -3.134557 0.615622 7 6 0 0.778400 0.803972 0.677439 8 6 0 1.422543 -0.006435 -0.390091 9 1 0 1.202611 -1.949445 -1.421751 10 1 0 -0.817984 0.711952 2.176916 11 8 0 -0.797925 -0.815560 -1.218480 12 8 0 -1.889484 1.506753 -0.628060 13 16 0 -1.623733 0.118415 -0.439467 14 6 0 1.119756 2.072895 0.946896 15 6 0 2.409967 0.438995 -1.178841 16 1 0 2.830059 1.432754 -1.103750 17 1 0 2.866809 -0.156327 -1.956399 18 1 0 1.883060 2.614797 0.409015 19 1 0 0.650204 2.661626 1.721122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2965646 1.0982929 0.9344284 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4211063216 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_exo_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.001170 0.001805 -0.007702 Ang= 0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.952719783504E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116148 0.000676368 0.000361408 2 6 0.000566544 -0.000652208 0.000535903 3 6 0.001172629 -0.000581531 0.000894636 4 6 0.000390166 0.000320948 -0.000921364 5 1 -0.000100808 -0.000043490 -0.000047821 6 1 -0.000140739 -0.000008149 -0.000102596 7 6 -0.000131763 -0.000093527 -0.000117735 8 6 -0.000436988 -0.000214633 0.000108171 9 1 -0.000282651 0.000100079 0.000031100 10 1 -0.000031035 0.000009118 -0.000044894 11 8 -0.000904509 0.000427923 0.000314821 12 8 -0.000170732 -0.000048281 -0.000145666 13 16 0.000224238 0.000034788 -0.000751414 14 6 -0.000043617 0.000046760 -0.000022789 15 6 -0.000004517 0.000018543 -0.000093549 16 1 0.000009425 0.000001643 0.000006022 17 1 0.000000858 0.000000568 -0.000009235 18 1 0.000006803 -0.000000738 0.000008101 19 1 -0.000007156 0.000005819 -0.000003101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001172629 RMS 0.000361856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002070754 RMS 0.000335417 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06306 0.00178 0.00927 0.01072 0.01327 Eigenvalues --- 0.01690 0.01822 0.01931 0.01990 0.02127 Eigenvalues --- 0.02390 0.02877 0.03536 0.04156 0.04439 Eigenvalues --- 0.04564 0.06569 0.07819 0.08043 0.08539 Eigenvalues --- 0.08595 0.10179 0.10455 0.10684 0.10805 Eigenvalues --- 0.10920 0.13697 0.14460 0.14885 0.15644 Eigenvalues --- 0.17918 0.18929 0.26028 0.26384 0.26848 Eigenvalues --- 0.26902 0.27276 0.27933 0.27993 0.28058 Eigenvalues --- 0.30982 0.36933 0.37438 0.39259 0.45818 Eigenvalues --- 0.50322 0.57739 0.60634 0.72022 0.75589 Eigenvalues --- 0.77176 Eigenvectors required to have negative eigenvalues: R9 D9 D1 D13 D3 1 -0.75306 0.20945 -0.20017 0.19190 -0.17675 R14 D10 D19 D14 D20 1 0.17543 0.17309 -0.16718 0.15868 -0.14164 RFO step: Lambda0=4.413725810D-05 Lambda=-2.88091828D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00564250 RMS(Int)= 0.00002834 Iteration 2 RMS(Cart)= 0.00004655 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61975 -0.00066 0.00000 0.00176 0.00176 2.62150 R2 2.66663 0.00034 0.00000 -0.00216 -0.00216 2.66447 R3 2.06054 0.00003 0.00000 0.00004 0.00004 2.06059 R4 2.79561 -0.00002 0.00000 0.00011 0.00011 2.79573 R5 2.06066 -0.00001 0.00000 -0.00005 -0.00005 2.06061 R6 2.63013 -0.00069 0.00000 0.00208 0.00208 2.63221 R7 2.81112 -0.00030 0.00000 0.00029 0.00029 2.81141 R8 2.06332 -0.00016 0.00000 -0.00022 -0.00022 2.06310 R9 3.64516 0.00107 0.00000 -0.02219 -0.02219 3.62297 R10 2.04928 0.00001 0.00000 -0.00002 -0.00002 2.04926 R11 2.81011 0.00006 0.00000 -0.00007 -0.00007 2.81003 R12 2.53484 0.00004 0.00000 -0.00001 -0.00001 2.53483 R13 2.53219 0.00007 0.00000 -0.00002 -0.00002 2.53217 R14 2.77805 -0.00053 0.00000 0.00265 0.00265 2.78069 R15 2.69488 0.00001 0.00000 0.00044 0.00044 2.69532 R16 2.04021 0.00000 0.00000 -0.00006 -0.00006 2.04015 R17 2.04100 0.00000 0.00000 -0.00004 -0.00004 2.04096 R18 2.04377 0.00001 0.00000 0.00010 0.00010 2.04386 R19 2.04205 0.00001 0.00000 0.00004 0.00004 2.04209 A1 2.09001 -0.00015 0.00000 -0.00070 -0.00070 2.08930 A2 2.10346 0.00009 0.00000 -0.00036 -0.00036 2.10310 A3 2.08279 0.00006 0.00000 0.00082 0.00082 2.08361 A4 2.08877 0.00002 0.00000 -0.00102 -0.00103 2.08774 A5 2.10302 0.00004 0.00000 -0.00088 -0.00089 2.10213 A6 2.02919 0.00000 0.00000 -0.00019 -0.00020 2.02899 A7 2.08757 -0.00010 0.00000 -0.00110 -0.00110 2.08647 A8 2.11164 -0.00012 0.00000 -0.00039 -0.00039 2.11125 A9 1.67312 0.00059 0.00000 -0.00002 -0.00002 1.67310 A10 2.04486 0.00024 0.00000 0.00085 0.00085 2.04570 A11 1.62967 -0.00009 0.00000 0.00318 0.00318 1.63285 A12 1.66976 -0.00056 0.00000 -0.00094 -0.00094 1.66882 A13 2.05920 0.00031 0.00000 -0.00055 -0.00055 2.05864 A14 2.10073 -0.00010 0.00000 0.00113 0.00113 2.10186 A15 2.11217 -0.00020 0.00000 -0.00097 -0.00097 2.11120 A16 2.01225 0.00004 0.00000 -0.00081 -0.00081 2.01143 A17 2.11821 -0.00004 0.00000 0.00067 0.00067 2.11888 A18 2.15258 0.00000 0.00000 0.00016 0.00016 2.15275 A19 2.01043 0.00001 0.00000 -0.00048 -0.00048 2.00995 A20 2.10673 -0.00004 0.00000 0.00006 0.00006 2.10679 A21 2.16592 0.00002 0.00000 0.00045 0.00045 2.16637 A22 2.09212 0.00207 0.00000 0.00364 0.00364 2.09576 A23 2.28249 -0.00005 0.00000 -0.00135 -0.00135 2.28114 A24 2.15875 0.00000 0.00000 0.00008 0.00008 2.15882 A25 2.15198 0.00000 0.00000 -0.00004 -0.00004 2.15195 A26 1.97241 0.00000 0.00000 -0.00004 -0.00004 1.97237 A27 2.15413 0.00000 0.00000 -0.00013 -0.00013 2.15400 A28 2.15550 0.00000 0.00000 0.00011 0.00011 2.15561 A29 1.97356 0.00000 0.00000 0.00002 0.00002 1.97357 D1 -0.48625 0.00015 0.00000 -0.00593 -0.00593 -0.49218 D2 3.04068 -0.00005 0.00000 0.00035 0.00035 3.04103 D3 2.78237 0.00019 0.00000 -0.00377 -0.00377 2.77860 D4 0.02611 -0.00001 0.00000 0.00251 0.00251 0.02862 D5 -0.02273 0.00005 0.00000 0.00026 0.00026 -0.02247 D6 -3.00652 -0.00001 0.00000 0.00314 0.00315 -3.00338 D7 2.99335 0.00001 0.00000 -0.00196 -0.00196 2.99139 D8 0.00955 -0.00005 0.00000 0.00093 0.00093 0.01048 D9 0.47105 -0.00023 0.00000 0.00638 0.00638 0.47744 D10 -2.65272 -0.00012 0.00000 0.00474 0.00474 -2.64799 D11 -3.04006 -0.00004 0.00000 0.00022 0.00022 -3.03984 D12 0.11935 0.00007 0.00000 -0.00142 -0.00142 0.11792 D13 0.52761 -0.00014 0.00000 0.00457 0.00457 0.53218 D14 -2.77287 -0.00007 0.00000 0.00187 0.00187 -2.77100 D15 -2.91920 -0.00004 0.00000 0.00230 0.00230 -2.91690 D16 0.06351 0.00003 0.00000 -0.00041 -0.00040 0.06311 D17 -1.16992 -0.00036 0.00000 0.00108 0.00108 -1.16884 D18 1.81279 -0.00030 0.00000 -0.00162 -0.00162 1.81117 D19 -0.50798 0.00009 0.00000 -0.00372 -0.00372 -0.51170 D20 2.61896 0.00002 0.00000 -0.00144 -0.00144 2.61752 D21 2.92736 0.00005 0.00000 -0.00134 -0.00133 2.92602 D22 -0.22889 -0.00002 0.00000 0.00095 0.00095 -0.22794 D23 1.21459 0.00070 0.00000 -0.00205 -0.00206 1.21254 D24 -1.94165 0.00063 0.00000 0.00023 0.00023 -1.94143 D25 1.11170 0.00041 0.00000 0.01215 0.01215 1.12385 D26 -0.98684 0.00046 0.00000 0.01278 0.01278 -0.97406 D27 -3.04172 0.00029 0.00000 0.01158 0.01158 -3.03014 D28 0.01350 0.00017 0.00000 -0.00153 -0.00153 0.01196 D29 -3.11288 0.00024 0.00000 -0.00390 -0.00390 -3.11678 D30 3.13688 0.00006 0.00000 0.00016 0.00016 3.13704 D31 0.01051 0.00013 0.00000 -0.00221 -0.00221 0.00830 D32 3.13078 -0.00007 0.00000 0.00100 0.00100 3.13178 D33 -0.02144 -0.00006 0.00000 0.00133 0.00133 -0.02011 D34 0.00847 0.00005 0.00000 -0.00077 -0.00077 0.00770 D35 3.13944 0.00005 0.00000 -0.00044 -0.00044 3.13899 D36 -3.12068 0.00005 0.00000 -0.00143 -0.00143 -3.12211 D37 0.02341 0.00005 0.00000 -0.00179 -0.00179 0.02162 D38 0.00490 -0.00003 0.00000 0.00105 0.00105 0.00595 D39 -3.13420 -0.00004 0.00000 0.00070 0.00070 -3.13350 D40 1.84740 0.00047 0.00000 -0.00171 -0.00171 1.84569 Item Value Threshold Converged? Maximum Force 0.002071 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.031914 0.001800 NO RMS Displacement 0.005647 0.001200 NO Predicted change in Energy= 7.672095D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.916539 -0.495648 -0.005424 2 6 0 -2.063759 0.879089 -0.118820 3 6 0 -0.810357 -0.506539 -2.137463 4 6 0 -1.263421 -1.215100 -1.027120 5 1 0 -2.404168 -1.039529 0.804156 6 1 0 -1.253340 -2.299408 -1.015055 7 6 0 -1.073850 1.658997 -0.893771 8 6 0 -0.387633 0.911220 -1.980564 9 1 0 -0.489675 -1.025824 -3.042679 10 1 0 -2.647144 1.434750 0.615984 11 8 0 -2.549744 -0.039906 -2.795050 12 8 0 -3.785492 2.204164 -2.183628 13 16 0 -3.427485 0.835489 -2.002268 14 6 0 -0.815773 2.943416 -0.605774 15 6 0 0.558037 1.434974 -2.772337 16 1 0 0.910665 2.453726 -2.685272 17 1 0 1.045283 0.884305 -3.564238 18 1 0 -0.095547 3.544056 -1.140606 19 1 0 -1.316303 3.486505 0.182256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387240 0.000000 3 C 2.401947 2.750618 0.000000 4 C 1.409978 2.418921 1.392906 0.000000 5 H 1.090417 2.156121 3.387837 2.164649 0.000000 6 H 2.170884 3.400420 2.161114 1.084422 2.494239 7 C 2.478261 1.479434 2.511124 2.883427 3.454670 8 C 2.866707 2.505299 1.487734 2.489437 3.953037 9 H 3.397344 3.828235 1.091746 2.167252 4.296930 10 H 2.155543 1.090428 3.837168 3.411186 2.493291 11 O 2.896664 2.871052 1.917194 2.482194 3.738278 12 O 3.940373 2.997268 4.025105 4.403376 4.621304 13 S 2.835890 2.325732 2.944262 3.136719 3.526881 14 C 3.660501 2.460903 3.774691 4.203710 4.513840 15 C 4.184093 3.771469 2.458666 3.658741 5.262046 16 H 4.886049 4.232417 3.467734 4.575631 5.947021 17 H 4.831337 4.640805 2.722780 4.021763 5.889203 18 H 4.574261 3.466981 4.232257 4.901671 5.488268 19 H 4.031507 2.729094 4.645587 4.854944 4.696295 6 7 8 9 10 6 H 0.000000 7 C 3.964328 0.000000 8 C 3.462627 1.487005 0.000000 9 H 2.513256 3.488170 2.211480 0.000000 10 H 4.306613 2.192008 3.481599 4.908656 0.000000 11 O 3.155058 2.946082 2.498550 2.297224 3.717425 12 O 5.297123 3.051875 3.641207 4.693954 3.118598 13 S 3.940695 2.728834 3.040873 3.630106 2.797014 14 C 5.276948 1.341372 2.490617 4.669016 2.668836 15 C 4.507187 2.498450 1.339969 2.688181 4.664108 16 H 5.483140 2.789152 2.135771 3.767753 4.959295 17 H 4.681669 3.496036 2.135883 2.505337 5.604575 18 H 5.958382 2.138096 2.778969 4.965584 3.747723 19 H 5.908833 2.134573 3.488884 5.607551 2.483738 11 12 13 14 15 11 O 0.000000 12 O 2.633773 0.000000 13 S 1.471479 1.426300 0.000000 14 C 4.086538 3.443159 3.635188 0.000000 15 C 3.440071 4.450222 4.103265 2.976028 0.000000 16 H 4.266694 4.729463 4.680249 2.746761 1.081564 17 H 3.790782 5.194661 4.737910 4.056597 1.080626 18 H 4.648123 4.061884 4.379568 1.079601 2.745532 19 H 4.777164 3.652218 4.032012 1.080031 4.056051 16 17 18 19 16 H 0.000000 17 H 1.803825 0.000000 18 H 2.141793 3.774886 0.000000 19 H 3.774750 5.136609 1.800978 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214338 -1.285556 1.584618 2 6 0 -0.268914 0.094777 1.457590 3 6 0 0.903382 -1.390455 -0.538834 4 6 0 0.396481 -2.056626 0.574473 5 1 0 -0.742683 -1.788006 2.395422 6 1 0 0.334262 -3.139037 0.596496 7 6 0 0.776060 0.799645 0.683048 8 6 0 1.418466 -0.002511 -0.391681 9 1 0 1.195030 -1.938581 -1.436836 10 1 0 -0.819077 0.695034 2.182880 11 8 0 -0.796488 -0.815497 -1.213741 12 8 0 -1.884284 1.511559 -0.632129 13 16 0 -1.619460 0.123907 -0.435609 14 6 0 1.117082 2.066759 0.961264 15 6 0 2.402362 0.449563 -1.181043 16 1 0 2.821425 1.443394 -1.100611 17 1 0 2.857328 -0.139867 -1.964197 18 1 0 1.879382 2.613006 0.426424 19 1 0 0.648384 2.649473 1.740516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2948800 1.1018522 0.9367338 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5534834423 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_exo_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002715 -0.000239 -0.000211 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953612682861E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000311 -0.000095142 -0.000015589 2 6 -0.000010793 0.000150647 -0.000067630 3 6 -0.000014876 0.000004266 -0.000084725 4 6 -0.000003672 0.000007337 0.000095061 5 1 -0.000008279 -0.000003921 -0.000005705 6 1 -0.000013562 -0.000005880 -0.000006141 7 6 0.000040622 0.000011340 0.000006484 8 6 -0.000012609 -0.000020494 0.000030924 9 1 -0.000009328 0.000005811 0.000005840 10 1 -0.000003597 -0.000003562 0.000002298 11 8 0.000144338 -0.000004588 -0.000060492 12 8 0.000078234 -0.000009436 0.000071688 13 16 -0.000176665 -0.000050442 0.000042185 14 6 -0.000007252 0.000007176 -0.000009008 15 6 -0.000003944 0.000004536 -0.000003426 16 1 -0.000000224 0.000001922 -0.000000724 17 1 0.000000908 -0.000000602 -0.000000663 18 1 -0.000001849 0.000001172 -0.000000773 19 1 0.000002235 -0.000000139 0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176665 RMS 0.000047529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201348 RMS 0.000051633 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06715 0.00164 0.00970 0.01077 0.01356 Eigenvalues --- 0.01686 0.01808 0.01927 0.01990 0.02135 Eigenvalues --- 0.02388 0.02882 0.03930 0.04262 0.04450 Eigenvalues --- 0.04563 0.06596 0.07823 0.08077 0.08539 Eigenvalues --- 0.08595 0.10197 0.10453 0.10685 0.10806 Eigenvalues --- 0.10918 0.13702 0.14501 0.14886 0.15661 Eigenvalues --- 0.17918 0.19254 0.26031 0.26386 0.26848 Eigenvalues --- 0.26902 0.27278 0.27933 0.27999 0.28063 Eigenvalues --- 0.31503 0.36968 0.37443 0.39286 0.45834 Eigenvalues --- 0.50323 0.57743 0.60810 0.72012 0.75589 Eigenvalues --- 0.77176 Eigenvectors required to have negative eigenvalues: R9 D9 D1 D13 R14 1 -0.75864 0.20568 -0.19588 0.19119 0.17565 D19 D10 D3 D14 R2 1 -0.16674 0.16673 -0.16595 0.14603 -0.13731 RFO step: Lambda0=2.721313604D-07 Lambda=-2.02399230D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00162465 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62150 0.00013 0.00000 -0.00009 -0.00009 2.62142 R2 2.66447 0.00001 0.00000 0.00020 0.00020 2.66467 R3 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R4 2.79573 -0.00003 0.00000 -0.00007 -0.00007 2.79566 R5 2.06061 0.00000 0.00000 0.00002 0.00002 2.06063 R6 2.63221 0.00004 0.00000 -0.00018 -0.00018 2.63203 R7 2.81141 0.00002 0.00000 -0.00008 -0.00008 2.81133 R8 2.06310 -0.00001 0.00000 -0.00007 -0.00007 2.06303 R9 3.62297 -0.00008 0.00000 0.00141 0.00141 3.62438 R10 2.04926 0.00001 0.00000 0.00003 0.00003 2.04929 R11 2.81003 -0.00004 0.00000 -0.00007 -0.00007 2.80996 R12 2.53483 0.00000 0.00000 0.00001 0.00001 2.53483 R13 2.53217 0.00000 0.00000 0.00003 0.00003 2.53220 R14 2.78069 0.00008 0.00000 -0.00009 -0.00009 2.78061 R15 2.69532 -0.00004 0.00000 0.00000 0.00000 2.69531 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04096 0.00000 0.00000 0.00001 0.00001 2.04097 R18 2.04386 0.00000 0.00000 -0.00001 -0.00001 2.04385 R19 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 A1 2.08930 0.00002 0.00000 0.00003 0.00003 2.08933 A2 2.10310 0.00000 0.00000 0.00006 0.00006 2.10315 A3 2.08361 -0.00001 0.00000 -0.00012 -0.00012 2.08349 A4 2.08774 0.00001 0.00000 0.00022 0.00022 2.08796 A5 2.10213 -0.00001 0.00000 0.00005 0.00005 2.10218 A6 2.02899 0.00000 0.00000 0.00002 0.00002 2.02901 A7 2.08647 0.00000 0.00000 -0.00004 -0.00004 2.08643 A8 2.11125 0.00006 0.00000 0.00023 0.00023 2.11149 A9 1.67310 -0.00010 0.00000 0.00019 0.00019 1.67330 A10 2.04570 -0.00005 0.00000 0.00003 0.00003 2.04574 A11 1.63285 0.00004 0.00000 -0.00031 -0.00031 1.63254 A12 1.66882 0.00004 0.00000 -0.00065 -0.00065 1.66818 A13 2.05864 -0.00005 0.00000 0.00002 0.00002 2.05867 A14 2.10186 0.00003 0.00000 -0.00012 -0.00012 2.10174 A15 2.11120 0.00002 0.00000 0.00000 0.00000 2.11120 A16 2.01143 -0.00004 0.00000 -0.00003 -0.00003 2.01140 A17 2.11888 0.00002 0.00000 0.00000 0.00000 2.11888 A18 2.15275 0.00002 0.00000 0.00004 0.00004 2.15279 A19 2.00995 0.00006 0.00000 0.00016 0.00016 2.01011 A20 2.10679 -0.00003 0.00000 -0.00008 -0.00008 2.10671 A21 2.16637 -0.00003 0.00000 -0.00008 -0.00007 2.16629 A22 2.09576 -0.00020 0.00000 0.00033 0.00033 2.09610 A23 2.28114 0.00004 0.00000 0.00002 0.00002 2.28116 A24 2.15882 0.00000 0.00000 0.00000 0.00000 2.15883 A25 2.15195 0.00000 0.00000 -0.00002 -0.00002 2.15193 A26 1.97237 0.00000 0.00000 0.00001 0.00001 1.97239 A27 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A28 2.15561 0.00000 0.00000 0.00001 0.00001 2.15562 A29 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 D1 -0.49218 0.00000 0.00000 0.00063 0.00063 -0.49155 D2 3.04103 0.00000 0.00000 -0.00025 -0.00025 3.04079 D3 2.77860 0.00000 0.00000 0.00094 0.00094 2.77954 D4 0.02862 0.00000 0.00000 0.00007 0.00007 0.02869 D5 -0.02247 -0.00002 0.00000 -0.00002 -0.00002 -0.02249 D6 -3.00338 -0.00001 0.00000 0.00068 0.00068 -3.00270 D7 2.99139 -0.00002 0.00000 -0.00032 -0.00032 2.99107 D8 0.01048 0.00000 0.00000 0.00038 0.00038 0.01086 D9 0.47744 0.00002 0.00000 -0.00109 -0.00109 0.47634 D10 -2.64799 -0.00001 0.00000 -0.00142 -0.00142 -2.64941 D11 -3.03984 0.00001 0.00000 -0.00025 -0.00025 -3.04009 D12 0.11792 -0.00001 0.00000 -0.00058 -0.00058 0.11734 D13 0.53218 0.00000 0.00000 -0.00020 -0.00020 0.53198 D14 -2.77100 -0.00002 0.00000 -0.00091 -0.00091 -2.77191 D15 -2.91690 0.00001 0.00000 0.00065 0.00065 -2.91625 D16 0.06311 -0.00001 0.00000 -0.00006 -0.00006 0.06305 D17 -1.16884 0.00001 0.00000 0.00006 0.00006 -1.16878 D18 1.81117 -0.00001 0.00000 -0.00065 -0.00065 1.81052 D19 -0.51170 0.00000 0.00000 -0.00032 -0.00032 -0.51202 D20 2.61752 0.00002 0.00000 -0.00012 -0.00012 2.61740 D21 2.92602 -0.00003 0.00000 -0.00117 -0.00117 2.92485 D22 -0.22794 -0.00001 0.00000 -0.00097 -0.00097 -0.22891 D23 1.21254 -0.00009 0.00000 -0.00028 -0.00028 1.21226 D24 -1.94143 -0.00008 0.00000 -0.00008 -0.00008 -1.94151 D25 1.12385 -0.00016 0.00000 -0.00343 -0.00343 1.12043 D26 -0.97406 -0.00015 0.00000 -0.00336 -0.00336 -0.97742 D27 -3.03014 -0.00011 0.00000 -0.00327 -0.00327 -3.03341 D28 0.01196 -0.00003 0.00000 0.00091 0.00091 0.01287 D29 -3.11678 -0.00005 0.00000 0.00070 0.00070 -3.11607 D30 3.13704 0.00000 0.00000 0.00125 0.00125 3.13828 D31 0.00830 -0.00002 0.00000 0.00104 0.00104 0.00934 D32 3.13178 0.00002 0.00000 0.00022 0.00022 3.13201 D33 -0.02011 0.00002 0.00000 0.00017 0.00017 -0.01994 D34 0.00770 -0.00001 0.00000 -0.00014 -0.00014 0.00756 D35 3.13899 -0.00001 0.00000 -0.00019 -0.00019 3.13880 D36 -3.12211 -0.00001 0.00000 -0.00004 -0.00004 -3.12215 D37 0.02162 -0.00001 0.00000 -0.00010 -0.00010 0.02152 D38 0.00595 0.00001 0.00000 0.00018 0.00018 0.00613 D39 -3.13350 0.00001 0.00000 0.00012 0.00012 -3.13338 D40 1.84569 -0.00020 0.00000 -0.00251 -0.00251 1.84318 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.010835 0.001800 NO RMS Displacement 0.001625 0.001200 NO Predicted change in Energy=-8.759295D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.916681 -0.495442 -0.005792 2 6 0 -2.063355 0.879326 -0.118960 3 6 0 -0.809933 -0.506537 -2.137569 4 6 0 -1.263522 -1.215030 -1.027514 5 1 0 -2.404940 -1.039390 0.803372 6 1 0 -1.254470 -2.299365 -1.015854 7 6 0 -1.073588 1.659171 -0.894089 8 6 0 -0.386968 0.911072 -1.980357 9 1 0 -0.489746 -1.025554 -3.043070 10 1 0 -2.646908 1.435089 0.615650 11 8 0 -2.549487 -0.038691 -2.796019 12 8 0 -3.785801 2.203197 -2.177894 13 16 0 -3.429078 0.833497 -2.001837 14 6 0 -0.816266 2.943926 -0.606906 15 6 0 0.559228 1.434583 -2.771691 16 1 0 0.912077 2.453240 -2.684462 17 1 0 1.046748 0.883773 -3.563318 18 1 0 -0.096297 3.544613 -1.142031 19 1 0 -1.317257 3.487261 0.180667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387194 0.000000 3 C 2.401976 2.750721 0.000000 4 C 1.410085 2.418994 1.392812 0.000000 5 H 1.090423 2.156119 3.387789 2.164678 0.000000 6 H 2.170918 3.400410 2.161039 1.084435 2.494134 7 C 2.478353 1.479399 2.511184 2.883558 3.454867 8 C 2.866568 2.505210 1.487694 2.489290 3.952931 9 H 3.397384 3.828215 1.091710 2.167278 4.296891 10 H 2.155544 1.090439 3.837265 3.411286 2.493358 11 O 2.897314 2.871537 1.917938 2.482959 3.738704 12 O 3.936278 2.993103 4.024932 4.401084 4.616177 13 S 2.835069 2.326483 2.945172 3.136143 3.525019 14 C 3.660807 2.460873 3.774741 4.204030 4.514375 15 C 4.183936 3.771370 2.458589 3.658554 5.261930 16 H 4.885885 4.232280 3.467664 4.575468 5.946937 17 H 4.831164 4.640729 2.722681 4.021521 5.889032 18 H 4.574591 3.466950 4.232280 4.902013 5.488853 19 H 4.031873 2.729058 4.645645 4.855319 4.696955 6 7 8 9 10 6 H 0.000000 7 C 3.964536 0.000000 8 C 3.462619 1.486968 0.000000 9 H 2.513364 3.488085 2.211435 0.000000 10 H 4.306603 2.192000 3.481548 4.908599 0.000000 11 O 3.155425 2.945904 2.498769 2.297274 3.717661 12 O 5.294434 3.049627 3.641521 4.694395 3.113030 13 S 3.939023 2.730783 3.043175 3.630414 2.797309 14 C 5.277439 1.341375 2.490614 4.668863 2.668799 15 C 4.507198 2.498382 1.339985 2.688172 4.664052 16 H 5.483195 2.789058 2.135781 3.767720 4.959208 17 H 4.681618 3.495976 2.135897 2.505395 5.604536 18 H 5.958973 2.138098 2.778995 4.965398 3.747686 19 H 5.909369 2.134570 3.488869 5.607383 2.483665 11 12 13 14 15 11 O 0.000000 12 O 2.633745 0.000000 13 S 1.471433 1.426298 0.000000 14 C 4.085619 3.440178 3.636830 0.000000 15 C 3.440238 4.452262 4.106161 2.975969 0.000000 16 H 4.266684 4.731722 4.683500 2.746667 1.081561 17 H 3.791121 5.197482 4.740651 4.056529 1.080621 18 H 4.646922 4.060154 4.381420 1.079601 2.745493 19 H 4.776127 3.647649 4.033060 1.080035 4.055995 16 17 18 19 16 H 0.000000 17 H 1.803816 0.000000 18 H 2.141730 3.774819 0.000000 19 H 3.774664 5.136545 1.800988 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218071 -1.281683 1.586116 2 6 0 -0.270079 0.098468 1.456550 3 6 0 0.902803 -1.392481 -0.535405 4 6 0 0.393047 -2.055688 0.578252 5 1 0 -0.748769 -1.781863 2.396796 6 1 0 0.328320 -3.137931 0.601898 7 6 0 0.776699 0.800358 0.681806 8 6 0 1.419791 -0.005106 -0.389984 9 1 0 1.194402 -1.942458 -1.432247 10 1 0 -0.820531 0.700994 2.179754 11 8 0 -0.795496 -0.815351 -1.214517 12 8 0 -1.881678 1.512237 -0.632150 13 16 0 -1.620283 0.123621 -0.437874 14 6 0 1.118342 2.067932 0.957160 15 6 0 2.405819 0.443826 -1.178507 16 1 0 2.826327 1.437141 -1.099310 17 1 0 2.861266 -0.147904 -1.959638 18 1 0 1.881816 2.612167 0.421946 19 1 0 0.648981 2.653071 1.734198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955234 1.1016244 0.9364144 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5567057495 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_exo_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000874 0.000486 0.000574 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953549673562E-02 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007121 -0.000029048 -0.000009511 2 6 0.000003636 -0.000004312 0.000022454 3 6 0.000039572 0.000008305 0.000005160 4 6 -0.000029727 0.000001417 0.000016949 5 1 0.000000731 -0.000001392 0.000000666 6 1 0.000002643 -0.000000188 0.000005191 7 6 -0.000008302 -0.000008846 -0.000006769 8 6 -0.000008740 0.000005103 -0.000014391 9 1 0.000005890 -0.000009436 0.000004970 10 1 0.000000985 0.000002053 0.000000509 11 8 -0.000021322 -0.000010174 -0.000052625 12 8 -0.000035655 0.000011475 -0.000028486 13 16 0.000046274 0.000033407 0.000056617 14 6 -0.000001846 0.000000737 -0.000000861 15 6 0.000000698 0.000000191 0.000001469 16 1 -0.000000115 -0.000000044 -0.000000231 17 1 -0.000000603 0.000000391 -0.000000410 18 1 0.000000040 0.000000119 -0.000000116 19 1 -0.000001279 0.000000241 -0.000000584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056617 RMS 0.000017302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083078 RMS 0.000015668 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06316 -0.00030 0.00908 0.01069 0.01310 Eigenvalues --- 0.01679 0.01804 0.01924 0.01989 0.02132 Eigenvalues --- 0.02449 0.02881 0.04048 0.04414 0.04556 Eigenvalues --- 0.05081 0.06607 0.07822 0.08395 0.08544 Eigenvalues --- 0.08595 0.10207 0.10454 0.10685 0.10807 Eigenvalues --- 0.10919 0.13706 0.14540 0.14888 0.15673 Eigenvalues --- 0.17925 0.19991 0.26034 0.26399 0.26848 Eigenvalues --- 0.26903 0.27279 0.27934 0.28012 0.28067 Eigenvalues --- 0.31941 0.36995 0.37442 0.39316 0.45841 Eigenvalues --- 0.50320 0.57806 0.60953 0.72012 0.75588 Eigenvalues --- 0.77178 Eigenvectors required to have negative eigenvalues: R9 D9 D1 D13 R14 1 -0.76683 0.20299 -0.19347 0.18902 0.17068 D10 D19 D3 D14 D20 1 0.16545 -0.16488 -0.16180 0.14160 -0.13473 RFO step: Lambda0=9.475079950D-09 Lambda=-3.00465326D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15367661 RMS(Int)= 0.00975218 Iteration 2 RMS(Cart)= 0.01853217 RMS(Int)= 0.00123380 Iteration 3 RMS(Cart)= 0.00017614 RMS(Int)= 0.00123005 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00123005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62142 0.00000 0.00000 0.00097 0.00179 2.62321 R2 2.66467 -0.00003 0.00000 -0.00407 -0.00279 2.66189 R3 2.06060 0.00000 0.00000 0.00039 0.00039 2.06099 R4 2.79566 0.00001 0.00000 0.00218 0.00184 2.79750 R5 2.06063 0.00000 0.00000 0.00024 0.00024 2.06087 R6 2.63203 0.00003 0.00000 0.00283 0.00324 2.63528 R7 2.81133 -0.00001 0.00000 0.00136 0.00061 2.81194 R8 2.06303 0.00000 0.00000 -0.00008 -0.00008 2.06295 R9 3.62438 0.00003 0.00000 -0.03628 -0.03628 3.58810 R10 2.04929 0.00000 0.00000 -0.00043 -0.00043 2.04886 R11 2.80996 0.00001 0.00000 0.00129 0.00001 2.80997 R12 2.53483 0.00000 0.00000 0.00061 0.00061 2.53544 R13 2.53220 0.00000 0.00000 -0.00172 -0.00172 2.53048 R14 2.78061 0.00004 0.00000 0.00226 0.00226 2.78287 R15 2.69531 0.00002 0.00000 -0.00096 -0.00096 2.69435 R16 2.04015 0.00000 0.00000 0.00021 0.00021 2.04036 R17 2.04097 0.00000 0.00000 0.00060 0.00060 2.04157 R18 2.04385 0.00000 0.00000 -0.00058 -0.00058 2.04327 R19 2.04208 0.00000 0.00000 -0.00030 -0.00030 2.04178 A1 2.08933 -0.00001 0.00000 0.00222 0.00124 2.09057 A2 2.10315 0.00001 0.00000 -0.00256 -0.00208 2.10108 A3 2.08349 0.00001 0.00000 0.00006 0.00061 2.08410 A4 2.08796 0.00000 0.00000 0.01486 0.01196 2.09993 A5 2.10218 0.00000 0.00000 -0.00282 -0.00165 2.10053 A6 2.02901 0.00000 0.00000 -0.00297 -0.00160 2.02741 A7 2.08643 0.00000 0.00000 -0.02252 -0.02549 2.06094 A8 2.11149 -0.00002 0.00000 0.00149 0.00269 2.11417 A9 1.67330 0.00003 0.00000 0.03771 0.03815 1.71145 A10 2.04574 0.00002 0.00000 0.01166 0.01289 2.05863 A11 1.63254 -0.00004 0.00000 0.01847 0.01886 1.65140 A12 1.66818 0.00000 0.00000 -0.02540 -0.02565 1.64253 A13 2.05867 0.00002 0.00000 -0.00194 -0.00332 2.05535 A14 2.10174 -0.00001 0.00000 0.00001 0.00076 2.10250 A15 2.11120 0.00000 0.00000 0.00114 0.00181 2.11300 A16 2.01140 0.00001 0.00000 0.00134 -0.00413 2.00727 A17 2.11888 -0.00001 0.00000 0.00254 0.00517 2.12405 A18 2.15279 -0.00001 0.00000 -0.00356 -0.00093 2.15185 A19 2.01011 -0.00002 0.00000 -0.00472 -0.01073 1.99938 A20 2.10671 0.00001 0.00000 0.00075 0.00339 2.11011 A21 2.16629 0.00001 0.00000 0.00353 0.00618 2.17247 A22 2.09610 -0.00001 0.00000 0.00635 0.00635 2.10245 A23 2.28116 -0.00001 0.00000 0.00859 0.00859 2.28975 A24 2.15883 0.00000 0.00000 -0.00003 -0.00004 2.15879 A25 2.15193 0.00000 0.00000 0.00026 0.00026 2.15219 A26 1.97239 0.00000 0.00000 -0.00026 -0.00026 1.97213 A27 2.15400 0.00000 0.00000 0.00045 0.00045 2.15445 A28 2.15562 0.00000 0.00000 0.00005 0.00005 2.15567 A29 1.97357 0.00000 0.00000 -0.00050 -0.00050 1.97307 D1 -0.49155 0.00000 0.00000 0.01914 0.01997 -0.47158 D2 3.04079 0.00000 0.00000 -0.00677 -0.00620 3.03458 D3 2.77954 0.00001 0.00000 0.02158 0.02195 2.80149 D4 0.02869 0.00000 0.00000 -0.00433 -0.00422 0.02447 D5 -0.02249 0.00001 0.00000 0.03439 0.03434 0.01185 D6 -3.00270 0.00001 0.00000 0.03970 0.03929 -2.96341 D7 2.99107 0.00001 0.00000 0.03178 0.03218 3.02325 D8 0.01086 0.00000 0.00000 0.03710 0.03713 0.04799 D9 0.47634 -0.00001 0.00000 -0.14960 -0.14962 0.32673 D10 -2.64941 0.00000 0.00000 -0.17137 -0.17159 -2.82100 D11 -3.04009 0.00000 0.00000 -0.12493 -0.12467 3.11843 D12 0.11734 0.00000 0.00000 -0.14670 -0.14664 -0.02930 D13 0.53198 -0.00001 0.00000 0.03726 0.03619 0.56817 D14 -2.77191 0.00000 0.00000 0.03181 0.03110 -2.74080 D15 -2.91625 0.00000 0.00000 0.00383 0.00339 -2.91286 D16 0.06305 0.00000 0.00000 -0.00163 -0.00169 0.06135 D17 -1.16878 0.00002 0.00000 -0.00228 -0.00236 -1.17114 D18 1.81052 0.00002 0.00000 -0.00773 -0.00744 1.80307 D19 -0.51202 0.00001 0.00000 -0.16625 -0.16573 -0.67775 D20 2.61740 0.00000 0.00000 -0.20487 -0.20443 2.41297 D21 2.92485 0.00001 0.00000 -0.13258 -0.13250 2.79235 D22 -0.22891 0.00000 0.00000 -0.17119 -0.17120 -0.40012 D23 1.21226 0.00002 0.00000 -0.11515 -0.11529 1.09697 D24 -1.94151 0.00002 0.00000 -0.15376 -0.15399 -2.09550 D25 1.12043 0.00004 0.00000 -0.11221 -0.11306 1.00737 D26 -0.97742 0.00004 0.00000 -0.09720 -0.09629 -1.07372 D27 -3.03341 0.00002 0.00000 -0.10856 -0.10863 3.14115 D28 0.01287 0.00001 0.00000 0.21215 0.21178 0.22465 D29 -3.11607 0.00001 0.00000 0.25228 0.25209 -2.86399 D30 3.13828 0.00000 0.00000 0.23446 0.23420 -2.91070 D31 0.00934 0.00001 0.00000 0.27459 0.27451 0.28385 D32 3.13201 0.00000 0.00000 0.02358 0.02366 -3.12752 D33 -0.01994 0.00000 0.00000 0.01949 0.01958 -0.00036 D34 0.00756 0.00000 0.00000 -0.00005 -0.00013 0.00743 D35 3.13880 0.00000 0.00000 -0.00413 -0.00422 3.13458 D36 -3.12215 0.00000 0.00000 0.03932 0.03959 -3.08256 D37 0.02152 0.00000 0.00000 0.03601 0.03629 0.05781 D38 0.00613 0.00000 0.00000 -0.00295 -0.00323 0.00290 D39 -3.13338 0.00000 0.00000 -0.00626 -0.00654 -3.13992 D40 1.84318 0.00008 0.00000 0.17370 0.17370 2.01688 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.468257 0.001800 NO RMS Displacement 0.165564 0.001200 NO Predicted change in Energy=-9.062545D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848728 -0.516908 -0.016012 2 6 0 -1.993197 0.861945 -0.085501 3 6 0 -0.871488 -0.475961 -2.207416 4 6 0 -1.282137 -1.216492 -1.099405 5 1 0 -2.280138 -1.075537 0.815429 6 1 0 -1.312996 -2.299811 -1.130713 7 6 0 -1.083522 1.666912 -0.931685 8 6 0 -0.355607 0.900741 -1.977733 9 1 0 -0.624944 -0.963733 -3.152421 10 1 0 -2.519822 1.401261 0.702621 11 8 0 -2.583865 0.098221 -2.793324 12 8 0 -3.956926 2.199315 -1.976460 13 16 0 -3.462533 0.864549 -1.893701 14 6 0 -0.944937 2.990009 -0.757438 15 6 0 0.718878 1.351478 -2.637610 16 1 0 1.159867 2.323463 -2.464758 17 1 0 1.235253 0.781597 -3.396553 18 1 0 -0.301031 3.609690 -1.363371 19 1 0 -1.478370 3.548000 -0.001622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388141 0.000000 3 C 2.399776 2.747863 0.000000 4 C 1.408611 2.419403 1.394528 0.000000 5 H 1.090632 2.155887 3.388419 2.163901 0.000000 6 H 2.169864 3.398800 2.163481 1.084211 2.494329 7 C 2.488587 1.480374 2.502868 2.895098 3.464870 8 C 2.843850 2.502748 1.488017 2.472365 3.925716 9 H 3.396227 3.822462 1.091668 2.170406 4.300698 10 H 2.155498 1.090565 3.835268 3.410542 2.490925 11 O 2.938072 2.874799 1.898739 2.508451 3.806975 12 O 3.957994 3.036530 4.090277 4.426224 4.618541 13 S 2.835226 2.329923 2.934093 3.117013 3.535729 14 C 3.696622 2.465563 3.757762 4.233827 4.559094 15 C 4.117795 3.756095 2.460459 3.600639 5.177642 16 H 4.807880 4.211735 3.468343 4.512079 5.843498 17 H 4.756586 4.625193 2.726510 3.950506 5.792039 18 H 4.608639 3.470804 4.210745 4.931965 5.533118 19 H 4.081770 2.736233 4.628833 4.893263 4.763140 6 7 8 9 10 6 H 0.000000 7 C 3.978336 0.000000 8 C 3.446385 1.486974 0.000000 9 H 2.519092 3.473075 2.220066 0.000000 10 H 4.302961 2.191913 3.481184 4.903581 0.000000 11 O 3.182757 2.859636 2.504867 2.257004 3.731440 12 O 5.286567 3.103459 3.828288 4.742347 3.143188 13 S 3.900748 2.688672 3.108273 3.602624 2.813832 14 C 5.315731 1.341698 2.490275 4.633617 2.671358 15 C 4.441977 2.501664 1.339074 2.726002 4.652826 16 H 5.410120 2.795383 2.134946 3.803168 4.941949 17 H 4.595942 3.498010 2.134967 2.562442 5.593550 18 H 6.000034 2.138465 2.778278 4.921567 3.750802 19 H 5.958111 2.135279 3.489068 5.568806 2.487783 11 12 13 14 15 11 O 0.000000 12 O 2.639537 0.000000 13 S 1.472630 1.425789 0.000000 14 C 3.897865 3.344143 3.485250 0.000000 15 C 3.535959 4.797821 4.274891 2.998017 0.000000 16 H 4.367515 5.141538 4.880689 2.790954 1.081252 17 H 3.926391 5.566444 4.933015 4.073725 1.080464 18 H 4.425665 3.966182 4.220444 1.079711 2.786292 19 H 4.573477 3.444151 3.836375 1.080354 4.074438 16 17 18 19 16 H 0.000000 17 H 1.803129 0.000000 18 H 2.236438 3.806850 0.000000 19 H 3.811408 5.151921 1.801193 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004795 -1.313879 1.565051 2 6 0 -0.266963 0.042889 1.454303 3 6 0 1.102815 -1.218158 -0.566642 4 6 0 0.699666 -1.974735 0.533253 5 1 0 -0.419914 -1.896522 2.383358 6 1 0 0.774873 -3.056311 0.526196 7 6 0 0.610177 0.916899 0.642983 8 6 0 1.469496 0.206153 -0.340635 9 1 0 1.451086 -1.696834 -1.483874 10 1 0 -0.889089 0.542753 2.197557 11 8 0 -0.618679 -0.824022 -1.264010 12 8 0 -2.233459 1.148169 -0.578370 13 16 0 -1.619048 -0.130457 -0.435236 14 6 0 0.610442 2.250164 0.793169 15 6 0 2.533258 0.747104 -0.948007 16 1 0 2.867778 1.760363 -0.773341 17 1 0 3.146391 0.216362 -1.661998 18 1 0 1.226945 2.918346 0.210732 19 1 0 -0.018311 2.767359 1.503340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3547587 1.0782883 0.9051670 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2572046592 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_exo_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996500 -0.000181 0.012449 -0.082662 Ang= -9.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103683675748E-01 A.U. after 17 cycles NFock= 16 Conv=0.98D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238200 0.000889856 0.000531904 2 6 0.000014302 0.000644173 -0.000957769 3 6 0.000371869 -0.000319746 -0.001046452 4 6 -0.001595136 -0.000448212 -0.000757964 5 1 0.000011103 0.000079079 -0.000019276 6 1 0.000372579 0.000055038 0.000067125 7 6 0.000164643 0.000090525 0.001315904 8 6 0.000435581 0.000820151 -0.000018545 9 1 0.000853126 0.000388403 0.000069061 10 1 0.000010100 -0.000157978 -0.000196025 11 8 0.000263583 -0.002213111 0.001688510 12 8 0.001455902 -0.000854752 0.000996150 13 16 -0.001888225 0.001177553 -0.001590264 14 6 0.000647606 -0.000475387 0.000075690 15 6 -0.000829764 0.000475039 -0.000247748 16 1 -0.000148114 0.000032096 -0.000008195 17 1 0.000017813 -0.000057107 0.000038092 18 1 0.000034219 -0.000122564 0.000038831 19 1 0.000047013 -0.000003055 0.000020972 ------------------------------------------------------------------- Cartesian Forces: Max 0.002213111 RMS 0.000745349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002809168 RMS 0.000606143 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06310 0.00222 0.00976 0.01084 0.01321 Eigenvalues --- 0.01679 0.01804 0.01924 0.01990 0.02129 Eigenvalues --- 0.02451 0.02880 0.04049 0.04414 0.04556 Eigenvalues --- 0.05089 0.06607 0.07809 0.08398 0.08544 Eigenvalues --- 0.08595 0.10210 0.10465 0.10685 0.10808 Eigenvalues --- 0.10928 0.13669 0.14523 0.14863 0.15630 Eigenvalues --- 0.17908 0.20040 0.26023 0.26401 0.26848 Eigenvalues --- 0.26902 0.27264 0.27933 0.28012 0.28068 Eigenvalues --- 0.31938 0.36994 0.37431 0.39253 0.45836 Eigenvalues --- 0.50322 0.57756 0.60966 0.71991 0.75577 Eigenvalues --- 0.77185 Eigenvectors required to have negative eigenvalues: R9 D9 D1 D13 R14 1 -0.76749 0.19844 -0.19494 0.18769 0.17071 D19 D3 D10 D14 D20 1 -0.16950 -0.16309 0.16032 0.14025 -0.13991 RFO step: Lambda0=1.047860524D-05 Lambda=-1.27760729D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10652915 RMS(Int)= 0.00263349 Iteration 2 RMS(Cart)= 0.00420230 RMS(Int)= 0.00053432 Iteration 3 RMS(Cart)= 0.00000552 RMS(Int)= 0.00053431 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62321 0.00001 0.00000 -0.00233 -0.00193 2.62128 R2 2.66189 0.00100 0.00000 0.00208 0.00263 2.66452 R3 2.06099 -0.00006 0.00000 -0.00028 -0.00028 2.06071 R4 2.79750 -0.00085 0.00000 -0.00224 -0.00233 2.79517 R5 2.06087 -0.00022 0.00000 -0.00033 -0.00033 2.06053 R6 2.63528 0.00000 0.00000 -0.00260 -0.00247 2.63281 R7 2.81194 0.00116 0.00000 0.00077 0.00040 2.81234 R8 2.06295 -0.00004 0.00000 -0.00017 -0.00017 2.06279 R9 3.58810 -0.00076 0.00000 0.02787 0.02787 3.61596 R10 2.04886 -0.00007 0.00000 0.00006 0.00006 2.04892 R11 2.80997 -0.00026 0.00000 0.00071 0.00016 2.81013 R12 2.53544 -0.00050 0.00000 -0.00047 -0.00047 2.53497 R13 2.53048 -0.00051 0.00000 0.00099 0.00099 2.53147 R14 2.78287 0.00006 0.00000 -0.00186 -0.00186 2.78100 R15 2.69435 -0.00136 0.00000 -0.00008 -0.00008 2.69427 R16 2.04036 -0.00007 0.00000 -0.00017 -0.00017 2.04019 R17 2.04157 -0.00001 0.00000 -0.00040 -0.00040 2.04117 R18 2.04327 -0.00003 0.00000 0.00043 0.00043 2.04370 R19 2.04178 0.00001 0.00000 0.00020 0.00020 2.04198 A1 2.09057 0.00049 0.00000 0.00109 0.00067 2.09125 A2 2.10108 -0.00025 0.00000 0.00075 0.00095 2.10203 A3 2.08410 -0.00020 0.00000 -0.00143 -0.00121 2.08290 A4 2.09993 0.00001 0.00000 -0.00461 -0.00572 2.09420 A5 2.10053 -0.00016 0.00000 -0.00035 0.00013 2.10066 A6 2.02741 0.00008 0.00000 0.00036 0.00090 2.02830 A7 2.06094 -0.00023 0.00000 0.01954 0.01814 2.07908 A8 2.11417 0.00079 0.00000 -0.00075 -0.00016 2.11402 A9 1.71145 -0.00197 0.00000 -0.03664 -0.03640 1.67506 A10 2.05863 -0.00049 0.00000 -0.01172 -0.01117 2.04745 A11 1.65140 0.00140 0.00000 -0.00658 -0.00629 1.64511 A12 1.64253 0.00043 0.00000 0.02176 0.02165 1.66418 A13 2.05535 -0.00049 0.00000 0.00324 0.00258 2.05793 A14 2.10250 0.00043 0.00000 -0.00077 -0.00043 2.10207 A15 2.11300 0.00010 0.00000 -0.00133 -0.00102 2.11198 A16 2.00727 0.00003 0.00000 0.00645 0.00415 2.01142 A17 2.12405 0.00054 0.00000 -0.00415 -0.00304 2.12101 A18 2.15185 -0.00057 0.00000 -0.00223 -0.00111 2.15074 A19 1.99938 0.00052 0.00000 0.01238 0.00976 2.00913 A20 2.11011 0.00022 0.00000 -0.00426 -0.00305 2.10706 A21 2.17247 -0.00074 0.00000 -0.00710 -0.00589 2.16658 A22 2.10245 -0.00045 0.00000 -0.00280 -0.00280 2.09965 A23 2.28975 0.00069 0.00000 -0.00388 -0.00388 2.28586 A24 2.15879 -0.00013 0.00000 -0.00019 -0.00019 2.15860 A25 2.15219 0.00008 0.00000 -0.00008 -0.00008 2.15211 A26 1.97213 0.00005 0.00000 0.00030 0.00030 1.97243 A27 2.15445 -0.00012 0.00000 -0.00061 -0.00062 2.15383 A28 2.15567 0.00002 0.00000 0.00013 0.00013 2.15579 A29 1.97307 0.00009 0.00000 0.00049 0.00049 1.97356 D1 -0.47158 0.00009 0.00000 -0.00789 -0.00757 -0.47914 D2 3.03458 0.00029 0.00000 0.00662 0.00681 3.04139 D3 2.80149 -0.00031 0.00000 -0.01138 -0.01122 2.79027 D4 0.02447 -0.00011 0.00000 0.00313 0.00315 0.02762 D5 0.01185 -0.00046 0.00000 -0.02195 -0.02195 -0.01010 D6 -2.96341 -0.00072 0.00000 -0.02948 -0.02963 -2.99304 D7 3.02325 -0.00007 0.00000 -0.01833 -0.01817 3.00508 D8 0.04799 -0.00032 0.00000 -0.02586 -0.02585 0.02213 D9 0.32673 0.00053 0.00000 0.09130 0.09119 0.41792 D10 -2.82100 0.00033 0.00000 0.10259 0.10248 -2.71852 D11 3.11843 0.00029 0.00000 0.07729 0.07732 -3.08744 D12 -0.02930 0.00009 0.00000 0.08858 0.08860 0.05931 D13 0.56817 -0.00032 0.00000 -0.02904 -0.02953 0.53864 D14 -2.74080 -0.00003 0.00000 -0.02140 -0.02174 -2.76254 D15 -2.91286 -0.00022 0.00000 -0.00773 -0.00792 -2.92078 D16 0.06135 0.00007 0.00000 -0.00009 -0.00013 0.06123 D17 -1.17114 -0.00077 0.00000 -0.00529 -0.00526 -1.17640 D18 1.80307 -0.00048 0.00000 0.00235 0.00253 1.80560 D19 -0.67775 0.00078 0.00000 0.11270 0.11285 -0.56490 D20 2.41297 0.00072 0.00000 0.13388 0.13406 2.54703 D21 2.79235 0.00043 0.00000 0.09017 0.09016 2.88251 D22 -0.40012 0.00037 0.00000 0.11135 0.11138 -0.28874 D23 1.09697 -0.00075 0.00000 0.07065 0.07056 1.16753 D24 -2.09550 -0.00081 0.00000 0.09183 0.09178 -2.00372 D25 1.00737 -0.00039 0.00000 0.09127 0.09092 1.09829 D26 -1.07372 -0.00010 0.00000 0.07891 0.07936 -0.99436 D27 3.14115 0.00017 0.00000 0.08874 0.08865 -3.05338 D28 0.22465 -0.00096 0.00000 -0.13682 -0.13689 0.08777 D29 -2.86399 -0.00093 0.00000 -0.15899 -0.15904 -3.02302 D30 -2.91070 -0.00075 0.00000 -0.14830 -0.14838 -3.05908 D31 0.28385 -0.00073 0.00000 -0.17047 -0.17053 0.11332 D32 -3.12752 0.00005 0.00000 -0.01352 -0.01350 -3.14101 D33 -0.00036 0.00015 0.00000 -0.01037 -0.01035 -0.01071 D34 0.00743 -0.00017 0.00000 -0.00125 -0.00127 0.00616 D35 3.13458 -0.00007 0.00000 0.00190 0.00187 3.13646 D36 -3.08256 -0.00008 0.00000 -0.02438 -0.02424 -3.10680 D37 0.05781 -0.00004 0.00000 -0.02133 -0.02119 0.03662 D38 0.00290 -0.00010 0.00000 -0.00042 -0.00055 0.00234 D39 -3.13992 -0.00006 0.00000 0.00264 0.00250 -3.13742 D40 2.01688 -0.00281 0.00000 -0.14451 -0.14451 1.87237 Item Value Threshold Converged? Maximum Force 0.002809 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.297089 0.001800 NO RMS Displacement 0.106717 0.001200 NO Predicted change in Energy=-7.895220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895780 -0.504366 -0.010698 2 6 0 -2.037484 0.872332 -0.104111 3 6 0 -0.831070 -0.497888 -2.163516 4 6 0 -1.273914 -1.217739 -1.055920 5 1 0 -2.365128 -1.053880 0.805939 6 1 0 -1.279245 -2.301962 -1.060122 7 6 0 -1.077627 1.661618 -0.906329 8 6 0 -0.377327 0.907520 -1.979763 9 1 0 -0.532054 -1.004548 -3.082989 10 1 0 -2.598368 1.421237 0.652895 11 8 0 -2.570861 -0.004819 -2.789164 12 8 0 -3.829427 2.207787 -2.103366 13 16 0 -3.444946 0.842165 -1.961922 14 6 0 -0.863617 2.963304 -0.662823 15 6 0 0.617859 1.408250 -2.723669 16 1 0 1.002655 2.412019 -2.605454 17 1 0 1.117455 0.852302 -3.504024 18 1 0 -0.172450 3.572021 -1.226148 19 1 0 -1.374914 3.513384 0.113509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387120 0.000000 3 C 2.401724 2.752106 0.000000 4 C 1.410003 2.420202 1.393222 0.000000 5 H 1.090481 2.155420 3.388234 2.164282 0.000000 6 H 2.170889 3.400739 2.161718 1.084244 2.493799 7 C 2.482542 1.479139 2.510931 2.889914 3.458822 8 C 2.859429 2.505081 1.488227 2.484770 3.944436 9 H 3.398368 3.829192 1.091579 2.169059 4.299576 10 H 2.154514 1.090388 3.839083 3.411513 2.490789 11 O 2.902611 2.874612 1.913485 2.481407 3.750683 12 O 3.933704 2.998587 4.039114 4.400230 4.609415 13 S 2.832019 2.330948 2.944271 3.126887 3.524492 14 C 3.676324 2.462171 3.772663 4.219477 4.533163 15 C 4.163735 3.768307 2.458968 3.640881 5.236261 16 H 4.861994 4.227268 3.467768 4.556201 5.915405 17 H 4.808686 4.638260 2.723366 3.999617 5.859838 18 H 4.589566 3.467800 4.228073 4.917723 5.507829 19 H 4.053276 2.731577 4.644450 4.874556 4.724393 6 7 8 9 10 6 H 0.000000 7 C 3.971683 0.000000 8 C 3.458319 1.487059 0.000000 9 H 2.516659 3.484816 2.212929 0.000000 10 H 4.305430 2.191259 3.482501 4.910287 0.000000 11 O 3.151939 2.924351 2.509797 2.289656 3.725878 12 O 5.284849 3.050181 3.690930 4.706530 3.119478 13 S 3.922886 2.718452 3.068367 3.626580 2.808787 14 C 5.296567 1.341448 2.489388 4.659505 2.668041 15 C 4.486877 2.498318 1.339597 2.696851 4.663203 16 H 5.460470 2.788853 2.135265 3.775752 4.956395 17 H 4.654698 3.495912 2.135602 2.519135 5.604552 18 H 5.979652 2.138053 2.776594 4.951985 3.747232 19 H 5.933364 2.134827 3.488193 5.598189 2.482913 11 12 13 14 15 11 O 0.000000 12 O 2.636273 0.000000 13 S 1.471644 1.425748 0.000000 14 C 4.030603 3.382602 3.584710 0.000000 15 C 3.488407 4.560963 4.172181 2.976583 0.000000 16 H 4.317971 4.862388 4.760224 2.749673 1.081478 17 H 3.853486 5.317032 4.815982 4.056279 1.080569 18 H 4.581395 4.000516 4.324662 1.079621 2.747556 19 H 4.715247 3.555806 3.965836 1.080141 4.056145 16 17 18 19 16 H 0.000000 17 H 1.803698 0.000000 18 H 2.151502 3.774845 0.000000 19 H 3.776056 5.136128 1.801121 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153019 -1.289521 1.581583 2 6 0 -0.277560 0.086215 1.455308 3 6 0 0.980345 -1.338236 -0.535347 4 6 0 0.494791 -2.030505 0.571933 5 1 0 -0.653968 -1.817328 2.393752 6 1 0 0.478509 -3.114478 0.589887 7 6 0 0.715609 0.849343 0.668476 8 6 0 1.442298 0.066305 -0.365989 9 1 0 1.303562 -1.866847 -1.434039 10 1 0 -0.856841 0.656165 2.182312 11 8 0 -0.733304 -0.841750 -1.226962 12 8 0 -1.990566 1.396641 -0.627938 13 16 0 -1.624817 0.030662 -0.446042 14 6 0 0.934984 2.153731 0.891922 15 6 0 2.465949 0.541835 -1.087468 16 1 0 2.856993 1.544133 -0.977561 17 1 0 2.984656 -0.035059 -1.839642 18 1 0 1.650089 2.743901 0.338835 19 1 0 0.404652 2.724786 1.639819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3129810 1.0975615 0.9249962 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4920129071 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_exo_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998529 0.002868 -0.005187 0.053899 Ang= 6.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.961330539781E-02 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176803 0.000100156 0.000271918 2 6 0.000079738 -0.000156562 -0.000275882 3 6 -0.000019528 0.000117102 0.000136232 4 6 0.000140966 0.000063016 -0.000058748 5 1 -0.000062965 -0.000008786 -0.000012341 6 1 0.000005935 -0.000025167 -0.000014881 7 6 -0.000096174 -0.000228773 -0.000061546 8 6 -0.000092722 -0.000205051 0.000319285 9 1 0.000036710 0.000014765 0.000032070 10 1 -0.000134721 0.000036502 -0.000104633 11 8 -0.000076649 0.000067634 0.000235194 12 8 0.000021690 0.000111786 -0.000020886 13 16 -0.000040269 -0.000055644 -0.000343688 14 6 0.000220990 0.000038042 0.000306542 15 6 -0.000181245 0.000096728 -0.000394827 16 1 0.000020104 -0.000000638 -0.000017458 17 1 0.000010805 0.000004685 0.000003697 18 1 -0.000001133 0.000026414 0.000004881 19 1 -0.000008335 0.000003792 -0.000004930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394827 RMS 0.000137922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000715146 RMS 0.000134870 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05132 0.00213 0.01006 0.01103 0.01317 Eigenvalues --- 0.01675 0.01804 0.01923 0.01991 0.02131 Eigenvalues --- 0.02458 0.02880 0.04029 0.04412 0.04551 Eigenvalues --- 0.05087 0.06609 0.07816 0.08409 0.08545 Eigenvalues --- 0.08595 0.10209 0.10460 0.10686 0.10808 Eigenvalues --- 0.10924 0.13701 0.14560 0.14885 0.15681 Eigenvalues --- 0.17940 0.20169 0.26034 0.26403 0.26848 Eigenvalues --- 0.26903 0.27277 0.27934 0.28014 0.28070 Eigenvalues --- 0.31952 0.37031 0.37453 0.39341 0.45856 Eigenvalues --- 0.50322 0.57809 0.61060 0.72010 0.75587 Eigenvalues --- 0.77194 Eigenvectors required to have negative eigenvalues: R9 D9 D1 D13 D19 1 -0.77496 0.20067 -0.19576 0.18969 -0.16938 R14 D10 D3 D14 D20 1 0.16631 0.16224 -0.16119 0.13987 -0.13781 RFO step: Lambda0=2.506173094D-07 Lambda=-1.61104768D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05897412 RMS(Int)= 0.00070422 Iteration 2 RMS(Cart)= 0.00124547 RMS(Int)= 0.00014912 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00014912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62128 -0.00016 0.00000 -0.00033 -0.00027 2.62100 R2 2.66452 -0.00005 0.00000 0.00030 0.00045 2.66497 R3 2.06071 0.00002 0.00000 -0.00011 -0.00011 2.06061 R4 2.79517 -0.00012 0.00000 0.00022 0.00015 2.79531 R5 2.06053 0.00002 0.00000 0.00021 0.00021 2.06074 R6 2.63281 -0.00007 0.00000 -0.00118 -0.00110 2.63171 R7 2.81234 -0.00022 0.00000 -0.00138 -0.00142 2.81092 R8 2.06279 -0.00002 0.00000 0.00022 0.00022 2.06301 R9 3.61596 0.00016 0.00000 0.00880 0.00880 3.62476 R10 2.04892 0.00003 0.00000 0.00048 0.00048 2.04941 R11 2.81013 -0.00004 0.00000 -0.00027 -0.00041 2.80973 R12 2.53497 0.00016 0.00000 0.00014 0.00014 2.53511 R13 2.53147 0.00015 0.00000 0.00095 0.00095 2.53242 R14 2.78100 -0.00016 0.00000 -0.00140 -0.00140 2.77961 R15 2.69427 0.00010 0.00000 0.00103 0.00103 2.69530 R16 2.04019 0.00001 0.00000 -0.00006 -0.00006 2.04013 R17 2.04117 0.00000 0.00000 -0.00021 -0.00021 2.04097 R18 2.04370 0.00000 0.00000 0.00007 0.00007 2.04377 R19 2.04198 0.00000 0.00000 0.00007 0.00007 2.04205 A1 2.09125 -0.00012 0.00000 -0.00276 -0.00293 2.08832 A2 2.10203 0.00005 0.00000 0.00153 0.00160 2.10363 A3 2.08290 0.00006 0.00000 0.00083 0.00092 2.08382 A4 2.09420 0.00005 0.00000 -0.00610 -0.00652 2.08768 A5 2.10066 -0.00003 0.00000 0.00147 0.00163 2.10229 A6 2.02830 -0.00003 0.00000 0.00072 0.00092 2.02922 A7 2.07908 0.00003 0.00000 0.00689 0.00661 2.08570 A8 2.11402 -0.00008 0.00000 -0.00297 -0.00287 2.11115 A9 1.67506 0.00034 0.00000 0.00417 0.00423 1.67929 A10 2.04745 0.00003 0.00000 -0.00069 -0.00058 2.04687 A11 1.64511 -0.00014 0.00000 -0.01518 -0.01519 1.62992 A12 1.66418 -0.00016 0.00000 0.00026 0.00024 1.66443 A13 2.05793 0.00004 0.00000 0.00058 0.00045 2.05839 A14 2.10207 0.00000 0.00000 -0.00028 -0.00021 2.10186 A15 2.11198 -0.00004 0.00000 -0.00092 -0.00086 2.11113 A16 2.01142 0.00000 0.00000 0.00052 -0.00019 2.01122 A17 2.12101 -0.00013 0.00000 -0.00309 -0.00276 2.11825 A18 2.15074 0.00013 0.00000 0.00251 0.00284 2.15358 A19 2.00913 -0.00006 0.00000 0.00088 0.00018 2.00931 A20 2.10706 -0.00011 0.00000 -0.00105 -0.00077 2.10628 A21 2.16658 0.00017 0.00000 0.00065 0.00093 2.16752 A22 2.09965 0.00072 0.00000 -0.00150 -0.00150 2.09816 A23 2.28586 -0.00010 0.00000 -0.00468 -0.00468 2.28119 A24 2.15860 0.00003 0.00000 0.00048 0.00048 2.15908 A25 2.15211 -0.00002 0.00000 -0.00030 -0.00030 2.15181 A26 1.97243 -0.00002 0.00000 -0.00018 -0.00018 1.97226 A27 2.15383 0.00003 0.00000 0.00047 0.00047 2.15430 A28 2.15579 -0.00001 0.00000 -0.00027 -0.00027 2.15553 A29 1.97356 -0.00002 0.00000 -0.00020 -0.00020 1.97336 D1 -0.47914 -0.00010 0.00000 -0.01537 -0.01522 -0.49437 D2 3.04139 -0.00005 0.00000 -0.00369 -0.00359 3.03780 D3 2.79027 -0.00002 0.00000 -0.01181 -0.01174 2.77853 D4 0.02762 0.00002 0.00000 -0.00014 -0.00011 0.02751 D5 -0.01010 -0.00001 0.00000 -0.01313 -0.01312 -0.02322 D6 -2.99304 0.00003 0.00000 -0.00874 -0.00878 -3.00183 D7 3.00508 -0.00008 0.00000 -0.01659 -0.01651 2.98857 D8 0.02213 -0.00004 0.00000 -0.01220 -0.01218 0.00996 D9 0.41792 0.00017 0.00000 0.06121 0.06121 0.47913 D10 -2.71852 0.00021 0.00000 0.07244 0.07241 -2.64610 D11 -3.08744 0.00013 0.00000 0.05024 0.05029 -3.03715 D12 0.05931 0.00017 0.00000 0.06147 0.06149 0.12080 D13 0.53864 0.00007 0.00000 -0.00220 -0.00230 0.53634 D14 -2.76254 0.00003 0.00000 -0.00656 -0.00660 -2.76914 D15 -2.92078 0.00001 0.00000 0.00939 0.00932 -2.91146 D16 0.06123 -0.00002 0.00000 0.00503 0.00502 0.06625 D17 -1.17640 0.00003 0.00000 0.01171 0.01166 -1.16474 D18 1.80560 -0.00001 0.00000 0.00735 0.00736 1.81296 D19 -0.56490 0.00001 0.00000 0.04862 0.04865 -0.51625 D20 2.54703 0.00005 0.00000 0.06606 0.06609 2.61312 D21 2.88251 0.00008 0.00000 0.03795 0.03793 2.92044 D22 -0.28874 0.00012 0.00000 0.05539 0.05537 -0.23337 D23 1.16753 0.00033 0.00000 0.04584 0.04580 1.21333 D24 -2.00372 0.00037 0.00000 0.06328 0.06324 -1.94048 D25 1.09829 0.00021 0.00000 0.01594 0.01581 1.11409 D26 -0.99436 0.00016 0.00000 0.01081 0.01096 -0.98339 D27 -3.05338 0.00016 0.00000 0.01369 0.01367 -3.03971 D28 0.08777 -0.00009 0.00000 -0.07411 -0.07410 0.01366 D29 -3.02302 -0.00013 0.00000 -0.09219 -0.09220 -3.11522 D30 -3.05908 -0.00013 0.00000 -0.08558 -0.08558 3.13853 D31 0.11332 -0.00016 0.00000 -0.10366 -0.10368 0.00964 D32 -3.14101 -0.00002 0.00000 -0.00994 -0.00994 3.13224 D33 -0.01071 -0.00003 0.00000 -0.00931 -0.00930 -0.02001 D34 0.00616 0.00002 0.00000 0.00221 0.00221 0.00837 D35 3.13646 0.00001 0.00000 0.00285 0.00284 3.13930 D36 -3.10680 -0.00002 0.00000 -0.01418 -0.01418 -3.12098 D37 0.03662 -0.00003 0.00000 -0.01441 -0.01441 0.02221 D38 0.00234 0.00002 0.00000 0.00489 0.00489 0.00723 D39 -3.13742 0.00001 0.00000 0.00466 0.00466 -3.13276 D40 1.87237 -0.00007 0.00000 -0.02013 -0.02013 1.85223 Item Value Threshold Converged? Maximum Force 0.000715 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.164982 0.001800 NO RMS Displacement 0.059016 0.001200 NO Predicted change in Energy=-8.596085D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.914035 -0.495694 -0.004201 2 6 0 -2.063198 0.878399 -0.119618 3 6 0 -0.810921 -0.506218 -2.137620 4 6 0 -1.260537 -1.214828 -1.026239 5 1 0 -2.401585 -1.039729 0.805335 6 1 0 -1.249697 -2.299206 -1.014176 7 6 0 -1.073609 1.658605 -0.894262 8 6 0 -0.386755 0.910805 -1.980415 9 1 0 -0.495067 -1.025335 -3.044569 10 1 0 -2.649186 1.434201 0.613107 11 8 0 -2.548120 -0.031896 -2.798247 12 8 0 -3.793393 2.204413 -2.179906 13 16 0 -3.430504 0.836344 -2.003818 14 6 0 -0.816803 2.943307 -0.605682 15 6 0 0.560354 1.432895 -2.771788 16 1 0 0.915350 2.450750 -2.684447 17 1 0 1.046906 0.881293 -3.563441 18 1 0 -0.097230 3.545100 -1.140071 19 1 0 -1.318214 3.485533 0.182384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386975 0.000000 3 C 2.401759 2.749126 0.000000 4 C 1.410240 2.418228 1.392642 0.000000 5 H 1.090426 2.156214 3.387600 2.165021 0.000000 6 H 2.171186 3.399881 2.160893 1.084499 2.494744 7 C 2.477807 1.479216 2.510259 2.882529 3.454440 8 C 2.866399 2.504811 1.487475 2.488426 3.952787 9 H 3.396737 3.826039 1.091697 2.166912 4.296135 10 H 2.155460 1.090497 3.835485 3.410741 2.493709 11 O 2.902389 2.870338 1.918143 2.489420 3.744730 12 O 3.944141 2.999446 4.030440 4.408800 4.623120 13 S 2.841209 2.328413 2.946624 3.141930 3.531241 14 C 3.659566 2.460407 3.774399 4.202839 4.512990 15 C 4.183491 3.771538 2.458195 3.656914 5.261441 16 H 4.885762 4.233484 3.467375 4.573904 5.946770 17 H 4.830264 4.640331 2.722071 4.019379 5.888007 18 H 4.573729 3.466648 4.232923 4.901342 5.487742 19 H 4.029886 2.728251 4.644764 4.853606 4.694652 6 7 8 9 10 6 H 0.000000 7 C 3.963540 0.000000 8 C 3.461569 1.486843 0.000000 9 H 2.512909 3.487415 2.211966 0.000000 10 H 4.306384 2.192022 3.481220 4.905929 0.000000 11 O 3.163781 2.942301 2.495803 2.294041 3.714430 12 O 5.302065 3.057451 3.649438 4.696580 3.115021 13 S 3.945501 2.731699 3.044749 3.628471 2.795745 14 C 5.276192 1.341524 2.491163 4.669240 2.668422 15 C 4.504893 2.499177 1.340099 2.689092 4.664618 16 H 5.480813 2.790737 2.136017 3.768571 4.961164 17 H 4.678537 3.496472 2.135937 2.506420 5.604494 18 H 5.958183 2.138364 2.780200 4.967320 3.747266 19 H 5.907593 2.134635 3.489203 5.607025 2.482936 11 12 13 14 15 11 O 0.000000 12 O 2.633273 0.000000 13 S 1.470904 1.426291 0.000000 14 C 4.081254 3.447351 3.636689 0.000000 15 C 3.436412 4.461018 4.107627 2.978241 0.000000 16 H 4.262875 4.742099 4.685724 2.750314 1.081517 17 H 3.787301 5.205124 4.741482 4.058774 1.080607 18 H 4.642339 4.066979 4.381111 1.079588 2.748878 19 H 4.771702 3.653518 4.032301 1.080033 4.058260 16 17 18 19 16 H 0.000000 17 H 1.803644 0.000000 18 H 2.146630 3.778577 0.000000 19 H 3.778664 5.138780 1.800898 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195186 -1.289845 1.585293 2 6 0 -0.267386 0.089323 1.457296 3 6 0 0.918401 -1.380119 -0.540789 4 6 0 0.423619 -2.052977 0.573618 5 1 0 -0.716930 -1.798946 2.396235 6 1 0 0.374362 -3.136148 0.594924 7 6 0 0.768478 0.806777 0.682490 8 6 0 1.419384 0.012616 -0.392838 9 1 0 1.210465 -1.923868 -1.441254 10 1 0 -0.826093 0.683100 2.181492 11 8 0 -0.785904 -0.816316 -1.216615 12 8 0 -1.909192 1.490774 -0.625271 13 16 0 -1.623626 0.106338 -0.435276 14 6 0 1.094253 2.077808 0.961845 15 6 0 2.398652 0.474560 -1.182463 16 1 0 2.808902 1.471962 -1.101443 17 1 0 2.858662 -0.110046 -1.966261 18 1 0 1.849210 2.634171 0.427046 19 1 0 0.618911 2.653841 1.742041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957325 1.0992360 0.9355716 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4897078377 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_exo_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999702 -0.004334 -0.008227 0.022569 Ang= -2.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.954300733810E-02 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183876 0.000004402 -0.000225971 2 6 -0.000146104 0.000194759 0.000335411 3 6 0.000308188 -0.000160165 -0.000015836 4 6 -0.000346370 -0.000078765 -0.000208301 5 1 0.000046164 0.000007990 -0.000007102 6 1 -0.000010892 0.000036404 0.000027527 7 6 0.000055006 0.000330058 0.000020952 8 6 0.000183616 0.000183338 -0.000205227 9 1 0.000150869 0.000016877 0.000007876 10 1 0.000076090 -0.000013413 0.000046186 11 8 -0.000182720 -0.000358144 -0.000060540 12 8 0.000086001 -0.000155767 0.000129873 13 16 0.000098009 0.000150225 0.000109777 14 6 -0.000009882 -0.000144859 -0.000147481 15 6 -0.000099215 0.000036065 0.000173268 16 1 -0.000041093 0.000007258 0.000009119 17 1 -0.000001774 -0.000012712 0.000007827 18 1 0.000013763 -0.000039861 0.000002424 19 1 0.000004219 -0.000003688 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358144 RMS 0.000142075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001042474 RMS 0.000179583 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05945 0.00220 0.01032 0.01135 0.01549 Eigenvalues --- 0.01669 0.01797 0.01914 0.01980 0.02171 Eigenvalues --- 0.02347 0.02863 0.04025 0.04418 0.04554 Eigenvalues --- 0.05078 0.06618 0.07830 0.08390 0.08544 Eigenvalues --- 0.08595 0.10211 0.10454 0.10685 0.10807 Eigenvalues --- 0.10920 0.13710 0.14602 0.14889 0.15724 Eigenvalues --- 0.17933 0.20503 0.26036 0.26406 0.26848 Eigenvalues --- 0.26902 0.27279 0.27934 0.28016 0.28075 Eigenvalues --- 0.31907 0.37022 0.37474 0.39353 0.45853 Eigenvalues --- 0.50346 0.57830 0.61233 0.72120 0.75590 Eigenvalues --- 0.77203 Eigenvectors required to have negative eigenvalues: R9 D9 D13 D1 D19 1 -0.77142 0.19761 0.19128 -0.18957 -0.16843 R14 D10 D3 D14 D20 1 0.16538 0.16246 -0.15682 0.13866 -0.13754 RFO step: Lambda0=4.276832803D-08 Lambda=-1.52237601D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00325684 RMS(Int)= 0.00000694 Iteration 2 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62100 0.00017 0.00000 0.00050 0.00050 2.62150 R2 2.66497 0.00019 0.00000 -0.00042 -0.00042 2.66455 R3 2.06061 -0.00003 0.00000 0.00000 0.00000 2.06060 R4 2.79531 0.00014 0.00000 0.00036 0.00036 2.79568 R5 2.06074 -0.00002 0.00000 -0.00011 -0.00011 2.06063 R6 2.63171 -0.00004 0.00000 0.00043 0.00043 2.63214 R7 2.81092 0.00030 0.00000 0.00042 0.00042 2.81134 R8 2.06301 0.00003 0.00000 0.00003 0.00003 2.06304 R9 3.62476 -0.00015 0.00000 -0.00079 -0.00079 3.62398 R10 2.04941 -0.00004 0.00000 -0.00012 -0.00012 2.04929 R11 2.80973 0.00006 0.00000 0.00025 0.00025 2.80998 R12 2.53511 -0.00021 0.00000 -0.00028 -0.00028 2.53484 R13 2.53242 -0.00020 0.00000 -0.00023 -0.00023 2.53219 R14 2.77961 0.00002 0.00000 0.00115 0.00115 2.78075 R15 2.69530 -0.00019 0.00000 0.00003 0.00003 2.69533 R16 2.04013 -0.00001 0.00000 0.00003 0.00003 2.04015 R17 2.04097 0.00000 0.00000 0.00001 0.00001 2.04097 R18 2.04377 -0.00001 0.00000 0.00008 0.00008 2.04385 R19 2.04205 0.00000 0.00000 0.00003 0.00003 2.04208 A1 2.08832 0.00020 0.00000 0.00100 0.00100 2.08932 A2 2.10363 -0.00008 0.00000 -0.00051 -0.00051 2.10312 A3 2.08382 -0.00010 0.00000 -0.00028 -0.00028 2.08354 A4 2.08768 -0.00011 0.00000 0.00032 0.00032 2.08800 A5 2.10229 0.00007 0.00000 -0.00016 -0.00016 2.10213 A6 2.02922 0.00006 0.00000 -0.00023 -0.00023 2.02899 A7 2.08570 -0.00002 0.00000 0.00067 0.00067 2.08636 A8 2.11115 0.00014 0.00000 0.00024 0.00024 2.11140 A9 1.67929 -0.00062 0.00000 -0.00589 -0.00589 1.67340 A10 2.04687 -0.00008 0.00000 -0.00107 -0.00107 2.04580 A11 1.62992 0.00027 0.00000 0.00267 0.00267 1.63259 A12 1.66443 0.00024 0.00000 0.00392 0.00392 1.66834 A13 2.05839 -0.00006 0.00000 0.00031 0.00031 2.05869 A14 2.10186 0.00001 0.00000 -0.00011 -0.00011 2.10175 A15 2.11113 0.00006 0.00000 0.00005 0.00005 2.11118 A16 2.01122 0.00000 0.00000 0.00020 0.00020 2.01143 A17 2.11825 0.00017 0.00000 0.00064 0.00064 2.11889 A18 2.15358 -0.00017 0.00000 -0.00083 -0.00083 2.15275 A19 2.00931 0.00012 0.00000 0.00076 0.00075 2.01007 A20 2.10628 0.00012 0.00000 0.00046 0.00046 2.10674 A21 2.16752 -0.00025 0.00000 -0.00122 -0.00122 2.16630 A22 2.09816 -0.00104 0.00000 -0.00227 -0.00227 2.09589 A23 2.28119 0.00017 0.00000 -0.00004 -0.00004 2.28114 A24 2.15908 -0.00004 0.00000 -0.00025 -0.00025 2.15883 A25 2.15181 0.00002 0.00000 0.00013 0.00013 2.15194 A26 1.97226 0.00002 0.00000 0.00013 0.00013 1.97238 A27 2.15430 -0.00004 0.00000 -0.00030 -0.00030 2.15400 A28 2.15553 0.00001 0.00000 0.00009 0.00009 2.15562 A29 1.97336 0.00003 0.00000 0.00021 0.00021 1.97357 D1 -0.49437 0.00016 0.00000 0.00287 0.00287 -0.49150 D2 3.03780 0.00010 0.00000 0.00312 0.00312 3.04091 D3 2.77853 0.00003 0.00000 0.00101 0.00101 2.77954 D4 0.02751 -0.00003 0.00000 0.00126 0.00126 0.02877 D5 -0.02322 -0.00005 0.00000 0.00086 0.00086 -0.02235 D6 -3.00183 -0.00012 0.00000 -0.00090 -0.00089 -3.00272 D7 2.98857 0.00007 0.00000 0.00268 0.00268 2.99125 D8 0.00996 0.00001 0.00000 0.00092 0.00092 0.01088 D9 0.47913 -0.00011 0.00000 -0.00324 -0.00324 0.47589 D10 -2.64610 -0.00013 0.00000 -0.00391 -0.00391 -2.65001 D11 -3.03715 -0.00005 0.00000 -0.00347 -0.00347 -3.04062 D12 0.12080 -0.00007 0.00000 -0.00413 -0.00413 0.11666 D13 0.53634 -0.00015 0.00000 -0.00428 -0.00428 0.53206 D14 -2.76914 -0.00009 0.00000 -0.00253 -0.00253 -2.77166 D15 -2.91146 -0.00003 0.00000 -0.00507 -0.00507 -2.91652 D16 0.06625 0.00003 0.00000 -0.00331 -0.00331 0.06294 D17 -1.16474 -0.00010 0.00000 -0.00407 -0.00407 -1.16881 D18 1.81296 -0.00005 0.00000 -0.00231 -0.00231 1.81065 D19 -0.51625 0.00019 0.00000 0.00376 0.00376 -0.51249 D20 2.61312 0.00017 0.00000 0.00362 0.00362 2.61674 D21 2.92044 0.00003 0.00000 0.00430 0.00430 2.92474 D22 -0.23337 0.00002 0.00000 0.00417 0.00417 -0.22921 D23 1.21333 -0.00037 0.00000 -0.00141 -0.00141 1.21192 D24 -1.94048 -0.00039 0.00000 -0.00154 -0.00154 -1.94203 D25 1.11409 -0.00014 0.00000 0.00647 0.00647 1.12057 D26 -0.98339 -0.00009 0.00000 0.00614 0.00615 -0.97724 D27 -3.03971 -0.00007 0.00000 0.00640 0.00639 -3.03332 D28 0.01366 -0.00011 0.00000 -0.00015 -0.00015 0.01351 D29 -3.11522 -0.00010 0.00000 -0.00003 -0.00003 -3.11525 D30 3.13853 -0.00009 0.00000 0.00055 0.00055 3.13907 D31 0.00964 -0.00008 0.00000 0.00067 0.00067 0.01031 D32 3.13224 -0.00001 0.00000 -0.00012 -0.00012 3.13212 D33 -0.02001 0.00001 0.00000 0.00019 0.00019 -0.01982 D34 0.00837 -0.00003 0.00000 -0.00085 -0.00085 0.00752 D35 3.13930 -0.00001 0.00000 -0.00054 -0.00054 3.13876 D36 -3.12098 -0.00002 0.00000 -0.00104 -0.00104 -3.12202 D37 0.02221 0.00000 0.00000 -0.00053 -0.00053 0.02168 D38 0.00723 -0.00003 0.00000 -0.00117 -0.00117 0.00606 D39 -3.13276 -0.00001 0.00000 -0.00066 -0.00066 -3.13342 D40 1.85223 -0.00020 0.00000 -0.00744 -0.00744 1.84480 Item Value Threshold Converged? Maximum Force 0.001042 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.013061 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-7.590489D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.916380 -0.495807 -0.005873 2 6 0 -2.063103 0.879028 -0.118722 3 6 0 -0.810213 -0.506394 -2.137965 4 6 0 -1.263594 -1.215143 -1.027919 5 1 0 -2.404336 -1.039882 0.803390 6 1 0 -1.254499 -2.299481 -1.016491 7 6 0 -1.073664 1.659079 -0.894078 8 6 0 -0.386984 0.911103 -1.980404 9 1 0 -0.490103 -1.025319 -3.043549 10 1 0 -2.646321 1.434612 0.616287 11 8 0 -2.549622 -0.038209 -2.795942 12 8 0 -3.786481 2.203478 -2.177891 13 16 0 -3.428721 0.834118 -2.001226 14 6 0 -0.816758 2.943981 -0.607164 15 6 0 0.559584 1.434554 -2.771321 16 1 0 0.912696 2.453089 -2.683722 17 1 0 1.047164 0.883821 -3.562968 18 1 0 -0.097113 3.544841 -1.142529 19 1 0 -1.317795 3.487271 0.180412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387239 0.000000 3 C 2.401986 2.750722 0.000000 4 C 1.410019 2.418968 1.392869 0.000000 5 H 1.090424 2.156141 3.387832 2.164648 0.000000 6 H 2.170870 3.400404 2.161078 1.084436 2.494129 7 C 2.478430 1.479408 2.511162 2.883599 3.454921 8 C 2.866570 2.505247 1.487698 2.489296 3.952917 9 H 3.397370 3.828247 1.091712 2.167276 4.296910 10 H 2.155555 1.090439 3.837278 3.411239 2.493328 11 O 2.897391 2.871503 1.917726 2.482931 3.738936 12 O 3.937141 2.994057 4.025316 4.401632 4.617114 13 S 2.835015 2.326101 2.944869 3.136012 3.525210 14 C 3.660992 2.460891 3.774716 4.204166 4.514557 15 C 4.183826 3.771390 2.458610 3.658459 5.261769 16 H 4.885748 4.232288 3.467679 4.575352 5.946720 17 H 4.831034 4.640755 2.722715 4.021408 5.888851 18 H 4.574774 3.466967 4.232246 4.902169 5.489040 19 H 4.032110 2.729083 4.645629 4.855481 4.697210 6 7 8 9 10 6 H 0.000000 7 C 3.964579 0.000000 8 C 3.462595 1.486977 0.000000 9 H 2.513315 3.488089 2.211479 0.000000 10 H 4.306575 2.191994 3.481590 4.908659 0.000000 11 O 3.155494 2.945560 2.498659 2.297240 3.717776 12 O 5.294943 3.050233 3.642226 4.694742 3.114250 13 S 3.939085 2.729951 3.042782 3.630347 2.797162 14 C 5.277600 1.341377 2.490600 4.668835 2.668768 15 C 4.507033 2.498390 1.339979 2.688294 4.664088 16 H 5.483002 2.789068 2.135777 3.767843 4.959229 17 H 4.681411 3.495985 2.135892 2.505554 5.604585 18 H 5.959155 2.138101 2.778962 4.965347 3.747661 19 H 5.909575 2.134575 3.488864 5.607358 2.483621 11 12 13 14 15 11 O 0.000000 12 O 2.633812 0.000000 13 S 1.471511 1.426306 0.000000 14 C 4.084975 3.440172 3.635558 0.000000 15 C 3.440465 4.453278 4.106111 2.975948 0.000000 16 H 4.266942 4.732909 4.683456 2.746649 1.081561 17 H 3.791482 5.198467 4.740787 4.056506 1.080622 18 H 4.646162 4.059885 4.380068 1.079601 2.745455 19 H 4.775467 3.647482 4.031720 1.080036 4.055975 16 17 18 19 16 H 0.000000 17 H 1.803817 0.000000 18 H 2.141707 3.774774 0.000000 19 H 3.774637 5.136524 1.800987 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216518 -1.282812 1.585644 2 6 0 -0.270249 0.097375 1.456687 3 6 0 0.904348 -1.391223 -0.536017 4 6 0 0.395390 -2.055571 0.577395 5 1 0 -0.746460 -1.783968 2.396216 6 1 0 0.332035 -3.137908 0.600561 7 6 0 0.775499 0.800948 0.682063 8 6 0 1.419853 -0.003371 -0.389841 9 1 0 1.196723 -1.940549 -1.433007 10 1 0 -0.821258 0.698869 2.180323 11 8 0 -0.794367 -0.815703 -1.214851 12 8 0 -1.884081 1.510255 -0.632258 13 16 0 -1.619961 0.122196 -0.437623 14 6 0 1.115127 2.069053 0.957484 15 6 0 2.405841 0.446867 -1.177659 16 1 0 2.825362 1.440546 -1.097790 17 1 0 2.862229 -0.144058 -1.958852 18 1 0 1.877722 2.614535 0.422288 19 1 0 0.644850 2.653402 1.734565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955845 1.1016694 0.9363859 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5562421665 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_exo_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.001319 0.001140 0.005670 Ang= 0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540963303E-02 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004581 -0.000020554 -0.000002763 2 6 -0.000004274 0.000016243 -0.000010379 3 6 0.000005495 0.000007749 -0.000008258 4 6 -0.000018792 -0.000003136 0.000013635 5 1 0.000001593 -0.000000009 0.000001381 6 1 0.000002723 -0.000000842 0.000001727 7 6 0.000004991 -0.000002786 0.000000316 8 6 -0.000000812 0.000000670 0.000002097 9 1 0.000001710 -0.000002383 0.000000737 10 1 -0.000000339 0.000000473 0.000001570 11 8 0.000019698 -0.000006379 -0.000014613 12 8 -0.000000430 0.000002472 -0.000000496 13 16 -0.000014264 0.000005469 0.000017847 14 6 0.000000242 0.000001065 0.000002229 15 6 -0.000002136 0.000000909 -0.000004225 16 1 0.000000248 0.000000154 -0.000000444 17 1 0.000000009 0.000000118 -0.000000093 18 1 -0.000000356 0.000000704 -0.000000350 19 1 0.000000113 0.000000064 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020554 RMS 0.000007065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022856 RMS 0.000004131 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06019 0.00216 0.01029 0.01129 0.01511 Eigenvalues --- 0.01669 0.01792 0.01914 0.01978 0.02137 Eigenvalues --- 0.02332 0.02858 0.04015 0.04417 0.04551 Eigenvalues --- 0.05108 0.06629 0.07829 0.08410 0.08545 Eigenvalues --- 0.08595 0.10210 0.10455 0.10685 0.10807 Eigenvalues --- 0.10921 0.13711 0.14613 0.14889 0.15739 Eigenvalues --- 0.17941 0.20703 0.26036 0.26406 0.26848 Eigenvalues --- 0.26902 0.27277 0.27934 0.28019 0.28079 Eigenvalues --- 0.31765 0.37025 0.37466 0.39354 0.45839 Eigenvalues --- 0.50356 0.57839 0.61339 0.72146 0.75590 Eigenvalues --- 0.77202 Eigenvectors required to have negative eigenvalues: R9 D9 D1 D13 R14 1 -0.77686 0.19572 -0.18808 0.18400 0.17276 D19 D3 D10 R2 D14 1 -0.16176 -0.15470 0.15440 -0.13609 0.13279 RFO step: Lambda0=2.949107403D-09 Lambda=-1.71106855D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040582 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62150 0.00002 0.00000 0.00002 0.00002 2.62152 R2 2.66455 -0.00001 0.00000 -0.00001 -0.00001 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R5 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R6 2.63214 0.00002 0.00000 0.00000 0.00000 2.63214 R7 2.81134 0.00000 0.00000 -0.00002 -0.00002 2.81133 R8 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R9 3.62398 -0.00001 0.00000 0.00017 0.00017 3.62414 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.80998 0.00000 0.00000 -0.00001 -0.00001 2.80997 R12 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R13 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R14 2.78075 0.00002 0.00000 0.00003 0.00003 2.78078 R15 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04386 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A1 2.08932 0.00000 0.00000 -0.00002 -0.00002 2.08930 A2 2.10312 0.00000 0.00000 0.00001 0.00001 2.10313 A3 2.08354 0.00000 0.00000 0.00002 0.00002 2.08356 A4 2.08800 0.00000 0.00000 -0.00002 -0.00002 2.08798 A5 2.10213 0.00000 0.00000 -0.00001 -0.00001 2.10212 A6 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A7 2.08636 0.00000 0.00000 0.00009 0.00009 2.08645 A8 2.11140 0.00000 0.00000 -0.00004 -0.00004 2.11135 A9 1.67340 0.00000 0.00000 -0.00003 -0.00003 1.67337 A10 2.04580 0.00000 0.00000 -0.00001 -0.00001 2.04579 A11 1.63259 0.00000 0.00000 -0.00019 -0.00019 1.63241 A12 1.66834 0.00000 0.00000 0.00008 0.00008 1.66843 A13 2.05869 0.00000 0.00000 0.00002 0.00002 2.05871 A14 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A15 2.11118 0.00000 0.00000 -0.00001 -0.00001 2.11117 A16 2.01143 0.00000 0.00000 0.00000 0.00000 2.01143 A17 2.11889 0.00000 0.00000 -0.00002 -0.00002 2.11887 A18 2.15275 0.00000 0.00000 0.00002 0.00002 2.15277 A19 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A20 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A21 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A22 2.09589 -0.00001 0.00000 -0.00001 -0.00001 2.09587 A23 2.28114 0.00000 0.00000 -0.00006 -0.00006 2.28108 A24 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A25 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A26 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A27 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A28 2.15562 0.00000 0.00000 0.00000 0.00000 2.15561 A29 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 D1 -0.49150 0.00000 0.00000 -0.00007 -0.00007 -0.49156 D2 3.04091 0.00000 0.00000 0.00005 0.00005 3.04096 D3 2.77954 0.00000 0.00000 -0.00009 -0.00009 2.77945 D4 0.02877 0.00000 0.00000 0.00002 0.00002 0.02879 D5 -0.02235 0.00000 0.00000 0.00001 0.00001 -0.02234 D6 -3.00272 0.00000 0.00000 -0.00009 -0.00009 -3.00281 D7 2.99125 0.00000 0.00000 0.00003 0.00003 2.99129 D8 0.01088 0.00000 0.00000 -0.00006 -0.00006 0.01082 D9 0.47589 0.00000 0.00000 0.00035 0.00035 0.47624 D10 -2.65001 0.00000 0.00000 0.00036 0.00036 -2.64965 D11 -3.04062 0.00000 0.00000 0.00024 0.00024 -3.04038 D12 0.11666 0.00000 0.00000 0.00025 0.00025 0.11692 D13 0.53206 0.00000 0.00000 -0.00021 -0.00021 0.53185 D14 -2.77166 0.00000 0.00000 -0.00011 -0.00011 -2.77177 D15 -2.91652 0.00000 0.00000 -0.00006 -0.00006 -2.91659 D16 0.06294 0.00000 0.00000 0.00003 0.00003 0.06297 D17 -1.16881 0.00000 0.00000 0.00001 0.00001 -1.16880 D18 1.81065 0.00000 0.00000 0.00011 0.00011 1.81076 D19 -0.51249 0.00000 0.00000 0.00049 0.00049 -0.51200 D20 2.61674 0.00000 0.00000 0.00067 0.00067 2.61741 D21 2.92474 0.00000 0.00000 0.00036 0.00036 2.92510 D22 -0.22921 0.00000 0.00000 0.00054 0.00054 -0.22867 D23 1.21192 0.00000 0.00000 0.00036 0.00036 1.21229 D24 -1.94203 0.00000 0.00000 0.00054 0.00054 -1.94148 D25 1.12057 0.00000 0.00000 -0.00006 -0.00006 1.12051 D26 -0.97724 -0.00001 0.00000 -0.00012 -0.00012 -0.97736 D27 -3.03332 0.00000 0.00000 -0.00010 -0.00010 -3.03341 D28 0.01351 0.00000 0.00000 -0.00054 -0.00054 0.01298 D29 -3.11525 0.00000 0.00000 -0.00073 -0.00073 -3.11597 D30 3.13907 0.00000 0.00000 -0.00055 -0.00055 3.13853 D31 0.01031 0.00000 0.00000 -0.00074 -0.00074 0.00958 D32 3.13212 0.00000 0.00000 -0.00004 -0.00004 3.13208 D33 -0.01982 0.00000 0.00000 -0.00002 -0.00002 -0.01985 D34 0.00752 0.00000 0.00000 -0.00002 -0.00002 0.00749 D35 3.13876 0.00000 0.00000 -0.00001 -0.00001 3.13875 D36 -3.12202 0.00000 0.00000 -0.00015 -0.00015 -3.12217 D37 0.02168 0.00000 0.00000 -0.00014 -0.00014 0.02154 D38 0.00606 0.00000 0.00000 0.00005 0.00005 0.00611 D39 -3.13342 0.00000 0.00000 0.00006 0.00006 -3.13337 D40 1.84480 0.00000 0.00000 -0.00001 -0.00001 1.84479 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001260 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-7.080779D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,7) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4877 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0917 -DE/DX = 0.0 ! ! R9 R(3,11) 1.9177 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R11 R(7,8) 1.487 -DE/DX = 0.0 ! ! R12 R(7,14) 1.3414 -DE/DX = 0.0 ! ! R13 R(8,15) 1.34 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4715 -DE/DX = 0.0 ! ! R15 R(12,13) 1.4263 -DE/DX = 0.0 ! ! R16 R(14,18) 1.0796 -DE/DX = 0.0 ! ! R17 R(14,19) 1.08 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.7093 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.5 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3781 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.6339 -DE/DX = 0.0 ! ! A5 A(1,2,10) 120.4433 -DE/DX = 0.0 ! ! A6 A(7,2,10) 116.2526 -DE/DX = 0.0 ! ! A7 A(4,3,8) 119.5397 -DE/DX = 0.0 ! ! A8 A(4,3,9) 120.9741 -DE/DX = 0.0 ! ! A9 A(4,3,11) 95.8789 -DE/DX = 0.0 ! ! A10 A(8,3,9) 117.2155 -DE/DX = 0.0 ! ! A11 A(8,3,11) 93.5406 -DE/DX = 0.0 ! ! A12 A(9,3,11) 95.5891 -DE/DX = 0.0 ! ! A13 A(1,4,3) 117.9545 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.4216 -DE/DX = 0.0 ! ! A15 A(3,4,6) 120.9616 -DE/DX = 0.0 ! ! A16 A(2,7,8) 115.2463 -DE/DX = 0.0 ! ! A17 A(2,7,14) 121.4036 -DE/DX = 0.0 ! ! A18 A(8,7,14) 123.3436 -DE/DX = 0.0 ! ! A19 A(3,8,7) 115.1684 -DE/DX = 0.0 ! ! A20 A(3,8,15) 120.7076 -DE/DX = 0.0 ! ! A21 A(7,8,15) 124.1199 -DE/DX = 0.0 ! ! A22 A(3,11,13) 120.0854 -DE/DX = 0.0 ! ! A23 A(11,13,12) 130.6999 -DE/DX = 0.0 ! ! A24 A(7,14,18) 123.6916 -DE/DX = 0.0 ! ! A25 A(7,14,19) 123.2968 -DE/DX = 0.0 ! ! A26 A(18,14,19) 113.0093 -DE/DX = 0.0 ! ! A27 A(8,15,16) 123.415 -DE/DX = 0.0 ! ! A28 A(8,15,17) 123.5077 -DE/DX = 0.0 ! ! A29 A(16,15,17) 113.0771 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -28.1607 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 174.2314 -DE/DX = 0.0 ! ! D3 D(5,1,2,7) 159.2561 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) 1.6482 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -1.2806 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -172.0434 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 171.3862 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 0.6235 -DE/DX = 0.0 ! ! D9 D(1,2,7,8) 27.2665 -DE/DX = 0.0 ! ! D10 D(1,2,7,14) -151.8345 -DE/DX = 0.0 ! ! D11 D(10,2,7,8) -174.2146 -DE/DX = 0.0 ! ! D12 D(10,2,7,14) 6.6844 -DE/DX = 0.0 ! ! D13 D(8,3,4,1) 30.485 -DE/DX = 0.0 ! ! D14 D(8,3,4,6) -158.8045 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) -167.1045 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) 3.606 -DE/DX = 0.0 ! ! D17 D(11,3,4,1) -66.9677 -DE/DX = 0.0 ! ! D18 D(11,3,4,6) 103.7427 -DE/DX = 0.0 ! ! D19 D(4,3,8,7) -29.3637 -DE/DX = 0.0 ! ! D20 D(4,3,8,15) 149.9283 -DE/DX = 0.0 ! ! D21 D(9,3,8,7) 167.5755 -DE/DX = 0.0 ! ! D22 D(9,3,8,15) -13.1325 -DE/DX = 0.0 ! ! D23 D(11,3,8,7) 69.4381 -DE/DX = 0.0 ! ! D24 D(11,3,8,15) -111.2699 -DE/DX = 0.0 ! ! D25 D(4,3,11,13) 64.2038 -DE/DX = 0.0 ! ! D26 D(8,3,11,13) -55.9917 -DE/DX = 0.0 ! ! D27 D(9,3,11,13) -173.7962 -DE/DX = 0.0 ! ! D28 D(2,7,8,3) 0.7742 -DE/DX = 0.0 ! ! D29 D(2,7,8,15) -178.4905 -DE/DX = 0.0 ! ! D30 D(14,7,8,3) 179.8557 -DE/DX = 0.0 ! ! D31 D(14,7,8,15) 0.591 -DE/DX = 0.0 ! ! D32 D(2,7,14,18) 179.4573 -DE/DX = 0.0 ! ! D33 D(2,7,14,19) -1.1358 -DE/DX = 0.0 ! ! D34 D(8,7,14,18) 0.4307 -DE/DX = 0.0 ! ! D35 D(8,7,14,19) 179.8376 -DE/DX = 0.0 ! ! D36 D(3,8,15,16) -178.8785 -DE/DX = 0.0 ! ! D37 D(3,8,15,17) 1.2421 -DE/DX = 0.0 ! ! D38 D(7,8,15,16) 0.3474 -DE/DX = 0.0 ! ! D39 D(7,8,15,17) -179.532 -DE/DX = 0.0 ! ! D40 D(3,11,13,12) 105.699 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.916380 -0.495807 -0.005873 2 6 0 -2.063103 0.879028 -0.118722 3 6 0 -0.810213 -0.506394 -2.137965 4 6 0 -1.263594 -1.215143 -1.027919 5 1 0 -2.404336 -1.039882 0.803390 6 1 0 -1.254499 -2.299481 -1.016491 7 6 0 -1.073664 1.659079 -0.894078 8 6 0 -0.386984 0.911103 -1.980404 9 1 0 -0.490103 -1.025319 -3.043549 10 1 0 -2.646321 1.434612 0.616287 11 8 0 -2.549622 -0.038209 -2.795942 12 8 0 -3.786481 2.203478 -2.177891 13 16 0 -3.428721 0.834118 -2.001226 14 6 0 -0.816758 2.943981 -0.607164 15 6 0 0.559584 1.434554 -2.771321 16 1 0 0.912696 2.453089 -2.683722 17 1 0 1.047164 0.883821 -3.562968 18 1 0 -0.097113 3.544841 -1.142529 19 1 0 -1.317795 3.487271 0.180412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387239 0.000000 3 C 2.401986 2.750722 0.000000 4 C 1.410019 2.418968 1.392869 0.000000 5 H 1.090424 2.156141 3.387832 2.164648 0.000000 6 H 2.170870 3.400404 2.161078 1.084436 2.494129 7 C 2.478430 1.479408 2.511162 2.883599 3.454921 8 C 2.866570 2.505247 1.487698 2.489296 3.952917 9 H 3.397370 3.828247 1.091712 2.167276 4.296910 10 H 2.155555 1.090439 3.837278 3.411239 2.493328 11 O 2.897391 2.871503 1.917726 2.482931 3.738936 12 O 3.937141 2.994057 4.025316 4.401632 4.617114 13 S 2.835015 2.326101 2.944869 3.136012 3.525210 14 C 3.660992 2.460891 3.774716 4.204166 4.514557 15 C 4.183826 3.771390 2.458610 3.658459 5.261769 16 H 4.885748 4.232288 3.467679 4.575352 5.946720 17 H 4.831034 4.640755 2.722715 4.021408 5.888851 18 H 4.574774 3.466967 4.232246 4.902169 5.489040 19 H 4.032110 2.729083 4.645629 4.855481 4.697210 6 7 8 9 10 6 H 0.000000 7 C 3.964579 0.000000 8 C 3.462595 1.486977 0.000000 9 H 2.513315 3.488089 2.211479 0.000000 10 H 4.306575 2.191994 3.481590 4.908659 0.000000 11 O 3.155494 2.945560 2.498659 2.297240 3.717776 12 O 5.294943 3.050233 3.642226 4.694742 3.114250 13 S 3.939085 2.729951 3.042782 3.630347 2.797162 14 C 5.277600 1.341377 2.490600 4.668835 2.668768 15 C 4.507033 2.498390 1.339979 2.688294 4.664088 16 H 5.483002 2.789068 2.135777 3.767843 4.959229 17 H 4.681411 3.495985 2.135892 2.505554 5.604585 18 H 5.959155 2.138101 2.778962 4.965347 3.747661 19 H 5.909575 2.134575 3.488864 5.607358 2.483621 11 12 13 14 15 11 O 0.000000 12 O 2.633812 0.000000 13 S 1.471511 1.426306 0.000000 14 C 4.084975 3.440172 3.635558 0.000000 15 C 3.440465 4.453278 4.106111 2.975948 0.000000 16 H 4.266942 4.732909 4.683456 2.746649 1.081561 17 H 3.791482 5.198467 4.740787 4.056506 1.080622 18 H 4.646162 4.059885 4.380068 1.079601 2.745455 19 H 4.775467 3.647482 4.031720 1.080036 4.055975 16 17 18 19 16 H 0.000000 17 H 1.803817 0.000000 18 H 2.141707 3.774774 0.000000 19 H 3.774637 5.136524 1.800987 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216518 -1.282812 1.585644 2 6 0 -0.270249 0.097375 1.456687 3 6 0 0.904348 -1.391223 -0.536017 4 6 0 0.395390 -2.055571 0.577395 5 1 0 -0.746460 -1.783968 2.396216 6 1 0 0.332035 -3.137908 0.600561 7 6 0 0.775499 0.800948 0.682063 8 6 0 1.419853 -0.003371 -0.389841 9 1 0 1.196723 -1.940549 -1.433007 10 1 0 -0.821258 0.698869 2.180323 11 8 0 -0.794367 -0.815703 -1.214851 12 8 0 -1.884081 1.510255 -0.632258 13 16 0 -1.619961 0.122196 -0.437623 14 6 0 1.115127 2.069053 0.957484 15 6 0 2.405841 0.446867 -1.177659 16 1 0 2.825362 1.440546 -1.097790 17 1 0 2.862229 -0.144058 -1.958852 18 1 0 1.877722 2.614535 0.422288 19 1 0 0.644850 2.653402 1.734565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955845 1.1016694 0.9363859 ********************************************************************** 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 -- -1.16842 -1.10720 -1.07132 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60121 -0.58670 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43330 -0.42619 Alpha occ. eigenvalues -- -0.40268 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01505 0.02235 0.02840 0.04470 Alpha virt. eigenvalues -- 0.08417 0.10159 0.13394 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16634 0.17306 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29772 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005668 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345800 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877239 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339798 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863395 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833276 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.930460 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.021835 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856821 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.832237 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.610793 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612405 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.830070 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.357991 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.319904 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838872 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843403 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841049 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838983 Mulliken charges: 1 1 C -0.005668 2 C -0.345800 3 C 0.122761 4 C -0.339798 5 H 0.136605 6 H 0.166724 7 C 0.069540 8 C -0.021835 9 H 0.143179 10 H 0.167763 11 O -0.610793 12 O -0.612405 13 S 1.169930 14 C -0.357991 15 C -0.319904 16 H 0.161128 17 H 0.156597 18 H 0.158951 19 H 0.161017 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130937 2 C -0.178038 3 C 0.265939 4 C -0.173074 7 C 0.069540 8 C -0.021835 11 O -0.610793 12 O -0.612405 13 S 1.169930 14 C -0.038024 15 C -0.002179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6163 Y= -1.0773 Z= 1.4839 Tot= 1.9345 N-N= 3.495562421665D+02 E-N=-6.274461510654D+02 KE=-3.453936402080D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RPM6|ZDO|C8H8O2S1|FP1615|22-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-1.9163801815,-0.4958070516,-0 .0058727351|C,-2.0631029975,0.8790277148,-0.1187223578|C,-0.8102130204 ,-0.5063938839,-2.1379654368|C,-1.263594174,-1.2151433023,-1.027919101 6|H,-2.4043357754,-1.0398817674,0.803389837|H,-1.25449901,-2.299481289 2,-1.0164907406|C,-1.0736640714,1.6590794485,-0.8940780752|C,-0.386984 3706,0.9111031509,-1.9804039078|H,-0.4901029249,-1.0253189789,-3.04354 85116|H,-2.6463209828,1.4346124296,0.6162870069|O,-2.5496218054,-0.038 2089815,-2.7959416786|O,-3.7864811378,2.2034779026,-2.1778910969|S,-3. 4287210091,0.8341179276,-2.0012256551|C,-0.8167583509,2.9439810698,-0. 6071636163|C,0.5595842594,1.4345536967,-2.7713214662|H,0.9126955111,2. 4530885093,-2.6837215628|H,1.047164259,0.8838207902,-3.5629675563|H,-0 .0971125704,3.5448406599,-1.1425294949|H,-1.3177954077,3.4872706449,0. 1804121496||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=7.472 e-009|RMSF=7.065e-006|Dipole=0.2754722,-0.4129886,0.5769087|PG=C01 [X( C8H8O2S1)]||@ MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 15:27:53 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_exo_transitionstate.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9163801815,-0.4958070516,-0.0058727351 C,0,-2.0631029975,0.8790277148,-0.1187223578 C,0,-0.8102130204,-0.5063938839,-2.1379654368 C,0,-1.263594174,-1.2151433023,-1.0279191016 H,0,-2.4043357754,-1.0398817674,0.803389837 H,0,-1.25449901,-2.2994812892,-1.0164907406 C,0,-1.0736640714,1.6590794485,-0.8940780752 C,0,-0.3869843706,0.9111031509,-1.9804039078 H,0,-0.4901029249,-1.0253189789,-3.0435485116 H,0,-2.6463209828,1.4346124296,0.6162870069 O,0,-2.5496218054,-0.0382089815,-2.7959416786 O,0,-3.7864811378,2.2034779026,-2.1778910969 S,0,-3.4287210091,0.8341179276,-2.0012256551 C,0,-0.8167583509,2.9439810698,-0.6071636163 C,0,0.5595842594,1.4345536967,-2.7713214662 H,0,0.9126955111,2.4530885093,-2.6837215628 H,0,1.047164259,0.8838207902,-3.5629675563 H,0,-0.0971125704,3.5448406599,-1.1425294949 H,0,-1.3177954077,3.4872706449,0.1804121496 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.4794 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4877 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0917 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.9177 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0844 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.487 calculate D2E/DX2 analytically ! ! R12 R(7,14) 1.3414 calculate D2E/DX2 analytically ! ! R13 R(8,15) 1.34 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4715 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.4263 calculate D2E/DX2 analytically ! ! R16 R(14,18) 1.0796 calculate D2E/DX2 analytically ! ! R17 R(14,19) 1.08 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0806 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.7093 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.5 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3781 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 119.6339 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.4433 calculate D2E/DX2 analytically ! ! A6 A(7,2,10) 116.2526 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 119.5397 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 120.9741 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 95.8789 calculate D2E/DX2 analytically ! ! A10 A(8,3,9) 117.2155 calculate D2E/DX2 analytically ! ! A11 A(8,3,11) 93.5406 calculate D2E/DX2 analytically ! ! A12 A(9,3,11) 95.5891 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 117.9545 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.4216 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 120.9616 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 115.2463 calculate D2E/DX2 analytically ! ! A17 A(2,7,14) 121.4036 calculate D2E/DX2 analytically ! ! A18 A(8,7,14) 123.3436 calculate D2E/DX2 analytically ! ! A19 A(3,8,7) 115.1684 calculate D2E/DX2 analytically ! ! A20 A(3,8,15) 120.7076 calculate D2E/DX2 analytically ! ! A21 A(7,8,15) 124.1199 calculate D2E/DX2 analytically ! ! A22 A(3,11,13) 120.0854 calculate D2E/DX2 analytically ! ! A23 A(11,13,12) 130.6999 calculate D2E/DX2 analytically ! ! A24 A(7,14,18) 123.6916 calculate D2E/DX2 analytically ! ! A25 A(7,14,19) 123.2968 calculate D2E/DX2 analytically ! ! A26 A(18,14,19) 113.0093 calculate D2E/DX2 analytically ! ! A27 A(8,15,16) 123.415 calculate D2E/DX2 analytically ! ! A28 A(8,15,17) 123.5077 calculate D2E/DX2 analytically ! ! A29 A(16,15,17) 113.0771 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -28.1607 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 174.2314 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,7) 159.2561 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) 1.6482 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -1.2806 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -172.0434 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 171.3862 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) 0.6235 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,8) 27.2665 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,14) -151.8345 calculate D2E/DX2 analytically ! ! D11 D(10,2,7,8) -174.2146 calculate D2E/DX2 analytically ! ! D12 D(10,2,7,14) 6.6844 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,1) 30.485 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,6) -158.8045 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) -167.1045 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) 3.606 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,1) -66.9677 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,6) 103.7427 calculate D2E/DX2 analytically ! ! D19 D(4,3,8,7) -29.3637 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,15) 149.9283 calculate D2E/DX2 analytically ! ! D21 D(9,3,8,7) 167.5755 calculate D2E/DX2 analytically ! ! D22 D(9,3,8,15) -13.1325 calculate D2E/DX2 analytically ! ! D23 D(11,3,8,7) 69.4381 calculate D2E/DX2 analytically ! ! D24 D(11,3,8,15) -111.2699 calculate D2E/DX2 analytically ! ! D25 D(4,3,11,13) 64.2038 calculate D2E/DX2 analytically ! ! D26 D(8,3,11,13) -55.9917 calculate D2E/DX2 analytically ! ! D27 D(9,3,11,13) -173.7962 calculate D2E/DX2 analytically ! ! D28 D(2,7,8,3) 0.7742 calculate D2E/DX2 analytically ! ! D29 D(2,7,8,15) -178.4905 calculate D2E/DX2 analytically ! ! D30 D(14,7,8,3) 179.8557 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,15) 0.591 calculate D2E/DX2 analytically ! ! D32 D(2,7,14,18) 179.4573 calculate D2E/DX2 analytically ! ! D33 D(2,7,14,19) -1.1358 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,18) 0.4307 calculate D2E/DX2 analytically ! ! D35 D(8,7,14,19) 179.8376 calculate D2E/DX2 analytically ! ! D36 D(3,8,15,16) -178.8785 calculate D2E/DX2 analytically ! ! D37 D(3,8,15,17) 1.2421 calculate D2E/DX2 analytically ! ! D38 D(7,8,15,16) 0.3474 calculate D2E/DX2 analytically ! ! D39 D(7,8,15,17) -179.532 calculate D2E/DX2 analytically ! ! D40 D(3,11,13,12) 105.699 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.916380 -0.495807 -0.005873 2 6 0 -2.063103 0.879028 -0.118722 3 6 0 -0.810213 -0.506394 -2.137965 4 6 0 -1.263594 -1.215143 -1.027919 5 1 0 -2.404336 -1.039882 0.803390 6 1 0 -1.254499 -2.299481 -1.016491 7 6 0 -1.073664 1.659079 -0.894078 8 6 0 -0.386984 0.911103 -1.980404 9 1 0 -0.490103 -1.025319 -3.043549 10 1 0 -2.646321 1.434612 0.616287 11 8 0 -2.549622 -0.038209 -2.795942 12 8 0 -3.786481 2.203478 -2.177891 13 16 0 -3.428721 0.834118 -2.001226 14 6 0 -0.816758 2.943981 -0.607164 15 6 0 0.559584 1.434554 -2.771321 16 1 0 0.912696 2.453089 -2.683722 17 1 0 1.047164 0.883821 -3.562968 18 1 0 -0.097113 3.544841 -1.142529 19 1 0 -1.317795 3.487271 0.180412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387239 0.000000 3 C 2.401986 2.750722 0.000000 4 C 1.410019 2.418968 1.392869 0.000000 5 H 1.090424 2.156141 3.387832 2.164648 0.000000 6 H 2.170870 3.400404 2.161078 1.084436 2.494129 7 C 2.478430 1.479408 2.511162 2.883599 3.454921 8 C 2.866570 2.505247 1.487698 2.489296 3.952917 9 H 3.397370 3.828247 1.091712 2.167276 4.296910 10 H 2.155555 1.090439 3.837278 3.411239 2.493328 11 O 2.897391 2.871503 1.917726 2.482931 3.738936 12 O 3.937141 2.994057 4.025316 4.401632 4.617114 13 S 2.835015 2.326101 2.944869 3.136012 3.525210 14 C 3.660992 2.460891 3.774716 4.204166 4.514557 15 C 4.183826 3.771390 2.458610 3.658459 5.261769 16 H 4.885748 4.232288 3.467679 4.575352 5.946720 17 H 4.831034 4.640755 2.722715 4.021408 5.888851 18 H 4.574774 3.466967 4.232246 4.902169 5.489040 19 H 4.032110 2.729083 4.645629 4.855481 4.697210 6 7 8 9 10 6 H 0.000000 7 C 3.964579 0.000000 8 C 3.462595 1.486977 0.000000 9 H 2.513315 3.488089 2.211479 0.000000 10 H 4.306575 2.191994 3.481590 4.908659 0.000000 11 O 3.155494 2.945560 2.498659 2.297240 3.717776 12 O 5.294943 3.050233 3.642226 4.694742 3.114250 13 S 3.939085 2.729951 3.042782 3.630347 2.797162 14 C 5.277600 1.341377 2.490600 4.668835 2.668768 15 C 4.507033 2.498390 1.339979 2.688294 4.664088 16 H 5.483002 2.789068 2.135777 3.767843 4.959229 17 H 4.681411 3.495985 2.135892 2.505554 5.604585 18 H 5.959155 2.138101 2.778962 4.965347 3.747661 19 H 5.909575 2.134575 3.488864 5.607358 2.483621 11 12 13 14 15 11 O 0.000000 12 O 2.633812 0.000000 13 S 1.471511 1.426306 0.000000 14 C 4.084975 3.440172 3.635558 0.000000 15 C 3.440465 4.453278 4.106111 2.975948 0.000000 16 H 4.266942 4.732909 4.683456 2.746649 1.081561 17 H 3.791482 5.198467 4.740787 4.056506 1.080622 18 H 4.646162 4.059885 4.380068 1.079601 2.745455 19 H 4.775467 3.647482 4.031720 1.080036 4.055975 16 17 18 19 16 H 0.000000 17 H 1.803817 0.000000 18 H 2.141707 3.774774 0.000000 19 H 3.774637 5.136524 1.800987 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216518 -1.282812 1.585644 2 6 0 -0.270249 0.097375 1.456687 3 6 0 0.904348 -1.391223 -0.536017 4 6 0 0.395390 -2.055571 0.577395 5 1 0 -0.746460 -1.783968 2.396216 6 1 0 0.332035 -3.137908 0.600561 7 6 0 0.775499 0.800948 0.682063 8 6 0 1.419853 -0.003371 -0.389841 9 1 0 1.196723 -1.940549 -1.433007 10 1 0 -0.821258 0.698869 2.180323 11 8 0 -0.794367 -0.815703 -1.214851 12 8 0 -1.884081 1.510255 -0.632258 13 16 0 -1.619961 0.122196 -0.437623 14 6 0 1.115127 2.069053 0.957484 15 6 0 2.405841 0.446867 -1.177659 16 1 0 2.825362 1.440546 -1.097790 17 1 0 2.862229 -0.144058 -1.958852 18 1 0 1.877722 2.614535 0.422288 19 1 0 0.644850 2.653402 1.734565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955845 1.1016694 0.9363859 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5562421665 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_exo_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540963553E-02 A.U. after 2 cycles NFock= 1 Conv=0.23D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.70D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.23D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.27D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16842 -1.10720 -1.07132 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60121 -0.58670 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43330 -0.42619 Alpha occ. eigenvalues -- -0.40268 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01505 0.02235 0.02840 0.04470 Alpha virt. eigenvalues -- 0.08417 0.10159 0.13394 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16634 0.17306 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29772 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005667 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345800 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877239 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339798 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863395 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833276 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.930460 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.021835 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856821 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.832237 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.610794 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612405 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.830070 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.357991 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.319904 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838872 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843403 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841049 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838983 Mulliken charges: 1 1 C -0.005667 2 C -0.345800 3 C 0.122761 4 C -0.339798 5 H 0.136605 6 H 0.166724 7 C 0.069540 8 C -0.021835 9 H 0.143179 10 H 0.167763 11 O -0.610794 12 O -0.612405 13 S 1.169930 14 C -0.357991 15 C -0.319904 16 H 0.161128 17 H 0.156597 18 H 0.158951 19 H 0.161017 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130938 2 C -0.178038 3 C 0.265939 4 C -0.173074 7 C 0.069540 8 C -0.021835 11 O -0.610794 12 O -0.612405 13 S 1.169930 14 C -0.038024 15 C -0.002179 APT charges: 1 1 C 0.316047 2 C -0.604836 3 C 0.317531 4 C -0.749256 5 H 0.156109 6 H 0.217131 7 C 0.124495 8 C -0.021215 9 H 0.142618 10 H 0.180111 11 O -0.518526 12 O -0.678071 13 S 1.197315 14 C -0.441846 15 C -0.384272 16 H 0.162703 17 H 0.211951 18 H 0.158400 19 H 0.213615 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472156 2 C -0.424724 3 C 0.460149 4 C -0.532125 7 C 0.124495 8 C -0.021215 11 O -0.518526 12 O -0.678071 13 S 1.197315 14 C -0.069831 15 C -0.009618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6163 Y= -1.0773 Z= 1.4839 Tot= 1.9345 N-N= 3.495562421665D+02 E-N=-6.274461512043D+02 KE=-3.453936401422D+01 Exact polarizability: 93.877 -11.233 130.081 -19.076 6.214 92.179 Approx polarizability: 69.778 -17.947 123.290 -17.779 5.500 75.200 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -482.8928 -1.6489 -1.4108 -0.0809 0.0355 0.3929 Low frequencies --- 1.4521 53.3751 97.6133 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9133256 14.0246719 46.6286392 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -482.8928 53.3751 97.6133 Red. masses -- 9.3149 4.0850 6.4753 Frc consts -- 1.2798 0.0069 0.0364 IR Inten -- 36.8255 0.2385 1.9960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.05 0.04 -0.01 -0.03 0.07 -0.11 0.02 2 6 0.24 -0.05 0.29 0.05 -0.01 -0.01 0.02 -0.11 0.07 3 6 0.45 -0.19 0.24 -0.02 0.00 -0.06 -0.02 -0.01 -0.03 4 6 0.07 -0.02 -0.07 -0.02 -0.01 -0.07 0.05 -0.06 -0.03 5 1 -0.22 -0.06 -0.16 0.07 -0.02 -0.01 0.13 -0.16 0.03 6 1 -0.28 -0.01 -0.07 -0.07 -0.01 -0.10 0.07 -0.07 -0.07 7 6 0.01 -0.02 0.00 -0.01 0.01 -0.07 -0.11 -0.02 -0.01 8 6 0.02 -0.04 0.02 0.07 -0.04 0.02 -0.06 0.00 0.00 9 1 0.31 -0.08 0.14 -0.06 0.03 -0.08 -0.03 0.03 -0.06 10 1 0.11 0.02 0.13 0.08 -0.02 0.03 0.04 -0.16 0.13 11 8 -0.36 0.13 -0.14 0.00 0.09 -0.02 -0.10 -0.09 0.08 12 8 -0.04 0.01 0.01 -0.13 0.00 0.14 0.41 0.12 -0.07 13 16 -0.07 0.02 -0.13 -0.02 0.01 0.04 0.03 0.06 0.05 14 6 -0.01 0.00 -0.02 -0.15 0.08 -0.21 -0.32 0.06 -0.14 15 6 -0.02 0.02 -0.01 0.25 -0.14 0.19 -0.07 0.05 0.02 16 1 -0.11 0.06 -0.09 0.35 -0.19 0.28 -0.10 0.06 0.04 17 1 0.03 0.01 0.03 0.32 -0.17 0.25 -0.04 0.07 0.01 18 1 -0.05 0.01 -0.06 -0.21 0.10 -0.28 -0.45 0.15 -0.24 19 1 0.01 -0.01 0.00 -0.21 0.11 -0.28 -0.38 0.05 -0.17 4 5 6 A A A Frequencies -- 146.6654 181.2397 222.2050 Red. masses -- 6.8131 10.3125 5.5523 Frc consts -- 0.0863 0.1996 0.1615 IR Inten -- 5.2175 0.3186 14.9231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.04 -0.12 0.16 -0.09 0.03 0.02 0.09 2 6 -0.06 -0.01 0.00 -0.11 0.14 -0.15 0.22 0.03 0.28 3 6 0.04 -0.09 0.12 0.04 0.06 0.00 -0.22 0.10 -0.07 4 6 -0.08 -0.05 0.10 -0.03 0.12 -0.01 -0.22 0.05 -0.09 5 1 -0.18 0.04 0.03 -0.20 0.18 -0.12 0.07 0.00 0.10 6 1 -0.10 -0.04 0.13 -0.04 0.12 0.03 -0.38 0.06 -0.21 7 6 -0.04 -0.04 -0.01 -0.02 0.10 -0.08 0.06 0.05 0.12 8 6 -0.01 -0.07 0.03 0.01 0.07 -0.04 -0.08 0.05 0.04 9 1 0.12 -0.16 0.19 0.07 0.04 0.02 -0.19 0.12 -0.08 10 1 -0.07 0.03 -0.04 -0.18 0.20 -0.24 0.30 0.02 0.34 11 8 0.25 0.14 -0.13 -0.14 -0.14 -0.12 0.04 -0.03 -0.16 12 8 0.00 0.03 0.33 0.39 -0.03 0.39 0.05 -0.11 -0.04 13 16 0.14 0.01 -0.08 -0.14 -0.21 -0.03 0.05 -0.10 -0.05 14 6 -0.14 0.02 -0.13 0.12 0.04 0.03 0.03 0.10 -0.01 15 6 -0.20 0.00 -0.17 0.11 0.03 0.06 -0.06 0.00 0.04 16 1 -0.32 0.06 -0.32 0.13 0.02 0.09 0.07 -0.06 0.13 17 1 -0.24 -0.01 -0.18 0.18 0.00 0.12 -0.17 0.02 -0.03 18 1 -0.16 0.01 -0.17 0.23 -0.02 0.13 -0.11 0.12 -0.20 19 1 -0.21 0.07 -0.21 0.11 0.05 0.02 0.15 0.11 0.04 7 8 9 A A A Frequencies -- 252.7990 296.5560 327.8697 Red. masses -- 4.6271 11.4227 3.0716 Frc consts -- 0.1742 0.5919 0.1945 IR Inten -- 13.9169 40.5796 16.3155 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.16 0.13 -0.01 0.11 -0.02 0.04 -0.03 2 6 -0.02 -0.02 0.03 -0.03 -0.02 -0.01 0.01 0.03 -0.04 3 6 -0.13 0.00 -0.03 0.01 0.00 0.05 0.03 0.03 0.01 4 6 0.18 0.01 0.12 0.07 0.00 0.07 -0.02 0.03 -0.03 5 1 0.47 -0.01 0.30 0.29 -0.01 0.22 -0.05 0.05 -0.04 6 1 0.38 0.01 0.24 0.13 0.00 0.10 -0.06 0.03 -0.04 7 6 -0.10 0.01 -0.03 -0.02 -0.02 -0.01 0.02 0.06 -0.02 8 6 -0.13 0.01 -0.05 0.03 -0.01 0.02 0.01 0.05 -0.02 9 1 -0.21 -0.01 -0.05 -0.11 0.00 0.01 0.04 0.03 0.02 10 1 -0.10 -0.04 -0.03 -0.02 -0.02 0.00 0.00 0.03 -0.04 11 8 -0.04 -0.03 -0.08 0.21 0.50 -0.21 -0.08 -0.03 -0.07 12 8 -0.02 0.07 0.10 0.20 -0.04 -0.21 -0.02 -0.03 -0.01 13 16 -0.01 0.05 -0.17 -0.27 -0.12 0.13 0.09 0.00 0.06 14 6 0.00 -0.04 0.10 -0.04 -0.03 0.06 -0.16 0.06 0.19 15 6 0.00 -0.11 0.05 0.00 -0.15 -0.10 0.04 -0.19 -0.12 16 1 0.11 -0.16 0.08 0.05 -0.16 -0.27 0.21 -0.25 -0.31 17 1 0.02 -0.18 0.11 -0.11 -0.27 -0.07 -0.10 -0.40 -0.06 18 1 -0.01 -0.02 0.12 -0.01 -0.01 0.12 -0.20 0.27 0.37 19 1 0.07 -0.11 0.20 -0.10 -0.06 0.04 -0.32 -0.15 0.26 10 11 12 A A A Frequencies -- 334.9830 401.4573 427.4790 Red. masses -- 7.2708 2.5836 3.0191 Frc consts -- 0.4807 0.2453 0.3251 IR Inten -- 72.0410 0.0325 2.6784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.06 -0.08 -0.06 -0.12 0.06 0.00 0.01 2 6 0.15 -0.03 0.06 -0.04 -0.03 0.05 -0.05 0.00 -0.10 3 6 -0.01 0.09 0.01 0.02 0.06 0.00 -0.05 0.02 -0.01 4 6 0.01 -0.02 -0.03 0.16 -0.02 0.00 0.05 -0.01 0.03 5 1 -0.19 -0.05 -0.16 -0.27 -0.14 -0.28 0.11 0.02 0.06 6 1 0.00 -0.02 -0.12 0.40 -0.03 0.05 0.10 -0.02 0.05 7 6 0.16 0.00 0.11 -0.06 0.07 0.11 0.16 -0.04 0.16 8 6 0.15 0.04 0.07 -0.11 0.08 0.06 0.14 -0.07 0.18 9 1 0.01 0.11 -0.01 0.07 0.12 -0.03 -0.16 0.08 -0.08 10 1 0.15 -0.05 0.07 -0.09 -0.11 0.07 -0.17 0.00 -0.19 11 8 0.16 -0.08 0.30 -0.01 0.01 -0.02 -0.12 -0.02 -0.12 12 8 0.01 0.08 0.07 0.00 -0.01 -0.01 -0.02 0.01 0.00 13 16 -0.20 0.01 -0.19 0.02 0.00 0.02 0.00 0.01 0.00 14 6 -0.08 0.08 0.06 0.10 0.07 -0.07 -0.01 0.05 -0.04 15 6 0.03 -0.11 -0.16 -0.06 -0.13 0.02 -0.05 0.02 -0.01 16 1 0.21 -0.19 -0.31 0.15 -0.21 -0.11 0.09 -0.05 0.14 17 1 -0.26 -0.23 -0.25 -0.21 -0.30 0.05 -0.38 0.19 -0.32 18 1 -0.17 0.21 0.08 0.07 -0.10 -0.30 0.17 -0.05 0.12 19 1 -0.24 0.02 0.02 0.32 0.24 -0.07 -0.36 0.24 -0.39 13 14 15 A A A Frequencies -- 455.3215 490.9692 550.0941 Red. masses -- 2.7446 3.6168 3.3710 Frc consts -- 0.3353 0.5137 0.6010 IR Inten -- 7.1823 3.2473 3.2634 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 -0.02 0.00 -0.05 0.15 0.04 0.17 -0.09 2 6 -0.05 0.00 -0.08 -0.16 -0.06 0.09 -0.06 0.14 0.14 3 6 0.08 -0.04 0.03 0.07 0.17 0.01 0.08 -0.10 -0.17 4 6 -0.11 -0.10 -0.12 -0.06 0.17 -0.05 0.06 0.12 -0.10 5 1 0.42 0.03 0.17 0.21 -0.17 0.21 0.08 0.03 -0.13 6 1 -0.42 -0.08 -0.26 -0.19 0.16 -0.26 0.00 0.13 0.07 7 6 -0.09 0.13 -0.01 -0.12 -0.11 0.04 -0.06 -0.06 0.01 8 6 -0.02 0.00 0.13 0.11 0.12 0.01 -0.07 -0.10 0.01 9 1 0.16 0.07 -0.01 0.09 0.14 0.03 0.10 -0.10 -0.16 10 1 -0.08 -0.10 -0.02 -0.16 -0.03 0.06 -0.02 0.13 0.17 11 8 0.02 -0.01 0.05 -0.03 -0.03 0.01 0.06 0.02 0.08 12 8 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 13 16 0.00 0.00 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.00 14 6 0.07 0.09 0.01 0.01 -0.14 -0.08 -0.05 -0.07 0.02 15 6 -0.08 -0.06 0.03 0.10 -0.01 -0.12 -0.07 -0.06 0.04 16 1 -0.22 0.02 -0.24 0.23 -0.06 -0.32 0.15 -0.18 0.31 17 1 0.01 -0.21 0.20 -0.06 -0.19 -0.08 -0.31 0.09 -0.21 18 1 0.26 -0.07 0.12 0.18 -0.39 -0.10 0.23 -0.20 0.30 19 1 0.04 0.21 -0.10 0.04 0.09 -0.24 -0.34 0.04 -0.24 16 17 18 A A A Frequencies -- 596.8091 603.7499 720.9573 Red. masses -- 1.1847 1.4056 3.5493 Frc consts -- 0.2486 0.3019 1.0870 IR Inten -- 5.4507 5.3360 5.5855 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.01 -0.01 -0.05 0.03 0.02 -0.02 0.07 2 6 -0.06 0.02 -0.04 0.03 -0.05 -0.03 -0.02 -0.03 -0.07 3 6 0.05 -0.02 0.00 0.02 0.00 0.07 0.07 -0.03 -0.02 4 6 -0.02 0.02 -0.02 -0.04 -0.05 0.02 -0.04 0.05 -0.02 5 1 0.11 0.02 0.05 0.01 0.00 0.07 0.06 -0.02 0.09 6 1 -0.13 0.02 -0.04 -0.03 -0.05 -0.02 -0.10 0.05 -0.05 7 6 0.02 -0.02 0.04 -0.04 0.05 -0.06 0.22 -0.08 0.20 8 6 0.00 -0.01 0.01 -0.05 0.06 -0.07 -0.24 0.09 -0.20 9 1 0.08 -0.02 0.01 0.13 -0.04 0.13 0.32 -0.15 0.14 10 1 -0.15 0.03 -0.12 0.08 -0.05 0.02 -0.27 0.03 -0.31 11 8 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.02 0.03 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 -0.01 0.00 0.00 0.02 0.02 0.00 -0.01 0.03 -0.01 15 6 -0.01 -0.01 0.01 0.02 0.01 0.00 0.00 -0.03 0.03 16 1 0.20 -0.12 0.20 0.48 -0.21 0.43 -0.06 0.00 0.00 17 1 -0.24 0.09 -0.20 -0.37 0.21 -0.38 0.30 -0.16 0.31 18 1 -0.43 0.19 -0.42 0.21 -0.07 0.18 0.03 0.02 0.03 19 1 0.39 -0.18 0.36 -0.12 0.09 -0.13 -0.30 0.17 -0.30 19 20 21 A A A Frequencies -- 779.3209 823.6132 840.7409 Red. masses -- 1.4031 5.1098 2.8436 Frc consts -- 0.5021 2.0422 1.1842 IR Inten -- 112.3092 0.7733 1.6239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.14 -0.15 0.23 0.04 0.03 -0.01 2 6 0.00 0.02 0.00 0.09 -0.17 -0.09 0.12 0.01 -0.11 3 6 0.03 0.00 -0.01 0.08 -0.03 -0.18 0.01 0.15 0.07 4 6 -0.06 0.01 -0.02 0.00 0.30 -0.04 0.06 0.05 0.02 5 1 0.35 0.04 0.23 -0.13 -0.26 0.14 -0.22 0.12 -0.13 6 1 0.44 -0.01 0.22 0.25 0.26 -0.07 -0.30 0.07 -0.31 7 6 0.01 -0.02 0.01 0.00 0.12 -0.12 0.04 -0.10 -0.09 8 6 0.01 0.00 0.02 0.02 -0.14 0.10 -0.09 0.04 0.10 9 1 0.49 -0.12 0.21 0.19 -0.15 -0.06 0.17 0.21 0.08 10 1 0.37 -0.02 0.33 -0.05 -0.03 -0.30 0.28 0.10 -0.06 11 8 0.02 -0.07 -0.08 0.00 0.01 0.03 0.03 -0.04 -0.03 12 8 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 13 16 -0.03 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 14 6 0.00 -0.01 0.00 0.06 0.12 0.00 0.00 -0.15 -0.07 15 6 0.00 0.00 0.01 -0.10 -0.08 0.06 -0.12 -0.01 0.12 16 1 -0.03 0.01 -0.05 -0.27 0.00 0.16 0.01 -0.07 -0.04 17 1 -0.01 -0.02 0.01 -0.07 0.08 -0.03 -0.29 -0.25 0.18 18 1 -0.05 0.02 -0.03 0.07 0.26 0.17 -0.05 0.04 0.09 19 1 0.00 -0.02 0.01 0.03 -0.04 0.11 -0.21 -0.39 0.01 22 23 24 A A A Frequencies -- 856.1143 916.7969 947.1558 Red. masses -- 2.6350 1.4187 1.5576 Frc consts -- 1.1379 0.7026 0.8233 IR Inten -- 6.6299 2.7804 7.9026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.04 -0.07 -0.02 -0.03 -0.02 0.00 0.04 2 6 0.03 0.00 -0.05 -0.07 -0.01 -0.06 0.03 -0.02 -0.05 3 6 -0.02 0.06 0.04 0.03 0.00 0.01 0.03 -0.12 -0.07 4 6 -0.09 -0.02 -0.07 0.08 0.04 0.05 -0.02 0.01 0.02 5 1 0.38 0.10 0.27 0.28 -0.01 0.21 -0.06 0.08 0.06 6 1 0.68 -0.04 0.28 -0.35 0.05 -0.21 -0.06 0.01 0.19 7 6 0.03 -0.04 -0.03 0.03 0.00 0.03 0.00 0.00 0.01 8 6 -0.01 0.03 0.05 -0.02 -0.01 -0.02 0.00 0.04 0.00 9 1 -0.06 0.17 -0.04 -0.26 0.03 -0.10 -0.29 -0.09 -0.18 10 1 0.03 0.06 -0.10 0.56 -0.07 0.48 0.18 0.02 0.04 11 8 -0.10 0.14 0.13 -0.02 0.03 0.02 0.01 -0.01 0.00 12 8 0.04 -0.14 0.01 0.01 -0.04 0.01 0.00 0.01 0.00 13 16 0.05 -0.01 -0.05 0.01 0.00 -0.02 0.00 0.00 0.00 14 6 0.00 -0.05 -0.03 0.01 0.02 0.01 -0.02 0.00 0.03 15 6 -0.03 0.01 0.03 -0.01 -0.03 -0.01 0.01 0.13 0.06 16 1 0.02 -0.01 -0.08 -0.09 0.00 0.12 0.42 -0.06 -0.45 17 1 -0.09 -0.11 0.08 0.09 0.07 -0.01 -0.36 -0.39 0.17 18 1 -0.05 0.04 0.01 -0.05 0.03 -0.06 0.01 -0.14 -0.09 19 1 -0.06 -0.15 0.02 0.01 0.07 -0.02 0.08 0.14 -0.03 25 26 27 A A A Frequencies -- 949.8998 980.5276 989.4024 Red. masses -- 1.5538 1.5749 1.5624 Frc consts -- 0.8260 0.8921 0.9011 IR Inten -- 4.4825 2.6552 47.8555 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 2 6 0.08 -0.01 -0.10 0.11 0.00 0.03 0.03 0.00 0.02 3 6 -0.01 0.03 0.00 0.04 0.02 0.03 -0.12 -0.01 -0.06 4 6 -0.02 0.03 0.00 0.03 0.00 0.01 0.10 -0.01 0.05 5 1 -0.23 0.15 -0.10 0.53 0.09 0.40 0.24 0.01 0.14 6 1 0.06 0.03 0.04 -0.05 0.00 -0.08 -0.39 0.01 -0.15 7 6 -0.03 -0.02 0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 8 6 0.01 -0.01 0.01 -0.02 0.00 0.00 0.03 -0.01 0.01 9 1 0.16 -0.02 0.09 -0.31 0.15 -0.18 0.63 -0.27 0.35 10 1 0.19 0.03 -0.02 -0.31 0.12 -0.39 -0.16 0.01 -0.14 11 8 -0.01 0.02 0.01 0.04 -0.04 -0.03 -0.04 0.04 0.02 12 8 0.00 -0.02 0.00 -0.01 0.05 -0.01 0.01 -0.05 0.00 13 16 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 -0.01 14 6 -0.11 -0.03 0.10 -0.04 -0.01 0.02 -0.01 0.01 0.00 15 6 -0.01 -0.05 -0.01 -0.02 -0.02 0.00 0.02 0.04 0.02 16 1 -0.15 0.02 0.13 -0.03 -0.02 0.11 0.07 0.02 -0.20 17 1 0.10 0.12 -0.06 0.03 0.03 0.00 -0.11 -0.08 0.01 18 1 0.05 -0.56 -0.33 0.07 -0.21 -0.04 0.03 -0.05 0.00 19 1 0.30 0.45 -0.08 0.11 0.11 0.01 0.07 0.02 0.03 28 29 30 A A A Frequencies -- 1028.5594 1039.6119 1138.6091 Red. masses -- 1.3860 1.3606 1.5365 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0340 102.9265 7.8905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.11 2 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.05 0.04 3 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.12 -0.02 5 1 0.03 0.01 0.02 0.02 0.00 0.01 -0.11 0.05 0.10 6 1 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.08 -0.12 -0.23 7 6 -0.04 0.02 -0.04 -0.01 0.00 -0.01 0.03 0.00 -0.04 8 6 0.02 -0.01 0.02 -0.04 0.02 -0.04 -0.01 0.02 0.01 9 1 0.04 -0.01 0.02 -0.06 0.01 -0.02 0.33 0.47 -0.25 10 1 -0.06 0.01 -0.06 -0.03 0.01 -0.03 0.27 0.59 -0.16 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 0.11 -0.05 0.11 0.04 -0.02 0.04 -0.01 0.01 0.02 15 6 -0.04 0.02 -0.04 0.11 -0.06 0.11 0.00 0.00 0.00 16 1 0.16 -0.08 0.14 -0.45 0.22 -0.42 0.00 0.00 -0.01 17 1 0.14 -0.08 0.14 -0.44 0.23 -0.43 0.02 0.03 -0.01 18 1 -0.45 0.19 -0.44 -0.15 0.07 -0.15 0.00 -0.02 -0.02 19 1 -0.44 0.22 -0.43 -0.16 0.07 -0.15 0.06 0.09 -0.01 31 32 33 A A A Frequencies -- 1146.1798 1168.0816 1182.6658 Red. masses -- 1.4809 9.6127 1.0943 Frc consts -- 1.1462 7.7275 0.9018 IR Inten -- 31.9745 180.9252 7.8339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 0.03 -0.03 0.00 0.00 0.02 2 6 0.05 -0.04 -0.03 0.01 -0.05 -0.04 0.01 0.02 0.00 3 6 0.02 -0.04 -0.08 -0.09 0.00 -0.02 0.01 0.00 -0.03 4 6 0.00 -0.02 0.03 0.03 0.02 0.00 0.01 -0.02 0.00 5 1 -0.14 0.44 0.20 0.02 0.03 0.00 -0.21 0.62 0.26 6 1 -0.28 0.01 0.47 -0.31 0.05 0.52 0.28 -0.05 -0.56 7 6 -0.06 0.00 0.06 -0.01 0.00 0.02 -0.04 0.00 0.04 8 6 0.00 0.09 0.04 0.01 0.04 0.03 0.00 -0.03 -0.01 9 1 0.20 0.34 -0.24 0.24 0.10 0.03 -0.07 -0.20 0.07 10 1 -0.07 -0.23 0.05 0.02 -0.24 0.15 -0.09 -0.17 0.09 11 8 0.00 -0.01 -0.01 -0.12 0.15 0.13 -0.01 0.01 0.01 12 8 0.01 -0.04 0.01 -0.10 0.49 -0.07 0.00 0.02 0.00 13 16 -0.01 0.03 0.00 0.12 -0.32 -0.03 0.01 -0.01 0.00 14 6 0.03 -0.03 -0.04 0.00 -0.01 -0.03 0.01 0.00 -0.01 15 6 0.02 -0.04 -0.04 0.01 -0.01 -0.02 0.00 0.01 0.00 16 1 -0.07 0.02 0.07 -0.01 0.01 0.00 0.03 0.00 -0.03 17 1 0.15 0.16 -0.08 0.09 0.07 -0.02 0.00 -0.01 0.00 18 1 -0.01 0.08 0.05 0.03 0.00 0.03 -0.01 0.04 0.03 19 1 -0.11 -0.18 0.02 0.00 -0.10 0.06 -0.03 -0.05 0.01 34 35 36 A A A Frequencies -- 1243.9407 1305.8617 1328.8561 Red. masses -- 1.3949 1.3363 1.2510 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6707 15.7665 19.1358 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.02 -0.04 -0.02 -0.02 -0.01 0.03 2 6 0.03 -0.01 -0.02 -0.05 -0.05 0.05 -0.02 0.03 0.02 3 6 0.01 -0.02 -0.04 0.02 0.09 0.00 0.01 -0.01 -0.04 4 6 0.00 -0.02 -0.01 0.02 -0.01 -0.05 0.01 -0.04 -0.01 5 1 0.02 -0.04 -0.02 -0.13 0.39 0.15 -0.02 -0.01 0.03 6 1 -0.02 -0.02 0.02 -0.19 0.01 0.40 -0.02 -0.03 0.02 7 6 -0.08 0.00 0.08 0.03 -0.02 -0.04 0.06 0.03 -0.05 8 6 0.01 0.11 0.06 0.02 -0.04 -0.04 0.02 0.08 0.02 9 1 -0.25 -0.55 0.21 -0.07 -0.14 0.10 -0.06 -0.16 0.04 10 1 0.30 0.56 -0.27 0.05 0.17 -0.06 -0.09 -0.11 0.08 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.02 -0.03 -0.01 0.00 0.01 0.00 0.03 0.02 15 6 0.01 -0.03 -0.03 0.00 0.01 0.00 0.02 0.00 -0.02 16 1 -0.07 0.02 0.08 -0.19 0.07 0.23 -0.32 0.12 0.40 17 1 0.11 0.11 -0.05 -0.24 -0.30 0.09 -0.25 -0.34 0.09 18 1 -0.01 0.08 0.06 -0.06 0.26 0.19 0.10 -0.41 -0.31 19 1 -0.08 -0.13 0.02 0.24 0.31 -0.09 -0.25 -0.32 0.11 37 38 39 A A A Frequencies -- 1344.5202 1371.1257 1433.9668 Red. masses -- 1.3758 2.4255 4.2642 Frc consts -- 1.4654 2.6867 5.1661 IR Inten -- 4.7727 26.3541 10.1497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.01 -0.02 0.00 0.04 -0.11 -0.02 0.19 2 6 0.05 0.03 -0.04 -0.04 0.04 0.04 0.11 0.25 -0.11 3 6 -0.02 -0.08 -0.01 0.01 -0.03 -0.06 0.12 0.23 -0.12 4 6 -0.02 0.00 0.05 0.01 -0.05 -0.02 0.04 -0.21 -0.04 5 1 0.09 -0.26 -0.11 -0.03 0.00 0.04 0.05 -0.47 -0.03 6 1 0.13 -0.02 -0.27 0.00 -0.04 -0.03 -0.19 -0.15 0.34 7 6 -0.05 -0.03 0.04 0.15 -0.03 -0.17 -0.09 0.00 0.09 8 6 0.03 0.06 0.00 -0.02 0.19 0.12 0.00 -0.12 -0.05 9 1 0.08 0.13 -0.09 -0.17 -0.35 0.10 -0.09 -0.31 0.10 10 1 -0.05 -0.13 0.03 -0.22 -0.33 0.18 -0.17 -0.31 0.20 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 -0.01 -0.05 -0.02 -0.04 -0.07 0.01 -0.01 -0.03 -0.01 15 6 0.04 0.01 -0.04 -0.05 -0.06 0.02 -0.02 0.00 0.02 16 1 -0.29 0.12 0.36 0.08 -0.07 -0.12 0.06 -0.04 -0.10 17 1 -0.23 -0.33 0.07 0.26 0.36 -0.07 0.00 0.01 0.00 18 1 -0.10 0.34 0.27 -0.07 0.15 0.14 -0.04 0.07 0.08 19 1 0.23 0.27 -0.11 0.31 0.36 -0.13 0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 1491.2151 1600.3957 1761.1651 Red. masses -- 9.7062 8.6316 9.9170 Frc consts -- 12.7169 13.0256 18.1231 IR Inten -- 233.3609 50.8431 3.2609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.41 0.25 -0.02 0.46 -0.01 0.00 -0.02 -0.01 2 6 0.00 -0.22 -0.10 -0.05 -0.43 0.05 -0.04 -0.05 0.03 3 6 -0.21 -0.11 0.22 0.16 0.22 -0.26 0.01 -0.01 -0.01 4 6 0.26 -0.06 -0.51 -0.13 -0.21 0.28 -0.01 0.00 0.02 5 1 0.06 0.01 0.09 0.18 -0.20 -0.21 0.00 0.00 0.03 6 1 0.07 0.00 0.07 0.13 -0.15 -0.28 0.01 -0.01 0.00 7 6 -0.02 0.02 0.07 0.02 -0.01 -0.03 0.15 0.63 0.15 8 6 0.03 0.01 -0.01 0.01 -0.03 -0.02 0.17 0.01 -0.17 9 1 -0.09 -0.15 0.24 -0.01 -0.16 -0.07 0.04 0.02 -0.04 10 1 0.07 -0.28 0.12 0.13 -0.02 -0.12 0.06 0.12 -0.03 11 8 0.09 -0.07 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.01 -0.02 0.02 0.06 0.01 -0.13 -0.49 -0.11 15 6 0.02 0.02 -0.02 -0.04 -0.02 0.03 -0.12 -0.05 0.10 16 1 -0.02 0.03 0.03 -0.01 -0.04 -0.03 -0.03 -0.08 -0.01 17 1 0.00 -0.03 0.01 0.00 0.02 0.02 -0.06 0.02 0.07 18 1 -0.01 0.07 0.01 0.05 0.00 -0.04 -0.19 -0.14 0.14 19 1 -0.01 -0.05 0.01 -0.03 0.00 0.03 0.11 -0.15 -0.19 43 44 45 A A A Frequencies -- 1767.6565 2723.0446 2728.1418 Red. masses -- 9.8021 1.0946 1.0950 Frc consts -- 18.0454 4.7818 4.8015 IR Inten -- 3.6628 37.0444 40.8797 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 -0.03 -0.06 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.03 6 1 0.01 -0.02 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 7 6 -0.10 -0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.48 0.24 -0.38 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.07 0.09 -0.03 -0.04 0.08 0.13 0.00 0.00 0.00 10 1 -0.04 -0.01 0.03 -0.01 0.01 0.01 0.06 -0.07 -0.08 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 0.17 0.03 -0.01 0.00 0.01 0.06 0.00 -0.06 15 6 -0.39 -0.18 0.31 0.00 0.08 0.04 0.00 0.01 0.00 16 1 -0.09 -0.27 -0.03 -0.31 -0.65 -0.02 -0.03 -0.07 0.00 17 1 -0.11 0.17 0.20 0.30 -0.32 -0.48 0.03 -0.04 -0.05 18 1 0.07 0.05 -0.05 0.05 0.04 -0.04 -0.50 -0.40 0.33 19 1 -0.07 0.02 0.08 0.03 -0.04 -0.05 -0.26 0.40 0.47 46 47 48 A A A Frequencies -- 2736.1313 2743.3563 2753.0428 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1714 23.7543 127.2380 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.03 -0.04 0.02 0.01 -0.03 2 6 0.00 0.00 -0.01 -0.02 0.03 0.02 0.03 -0.03 -0.04 3 6 0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 5 1 0.02 0.02 -0.02 -0.39 -0.37 0.61 -0.25 -0.25 0.40 6 1 -0.01 -0.14 0.00 0.01 0.10 0.00 0.01 0.23 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.26 0.49 0.80 -0.03 0.05 0.09 0.01 -0.02 -0.03 10 1 -0.05 0.06 0.07 0.28 -0.30 -0.36 -0.41 0.45 0.53 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.06 0.12 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 17 1 -0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 0.01 0.05 0.04 -0.03 -0.07 -0.06 0.05 19 1 -0.01 0.01 0.02 0.02 -0.04 -0.04 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0475 2779.5144 2788.2658 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3557 220.5296 122.7269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 5 1 0.10 0.10 -0.16 -0.01 -0.01 0.01 -0.02 -0.02 0.04 6 1 0.05 0.94 -0.03 -0.01 -0.13 0.00 0.00 -0.08 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.04 0.07 0.11 0.01 -0.02 -0.04 0.01 -0.02 -0.03 10 1 0.05 -0.06 -0.07 0.00 0.00 0.00 -0.03 0.04 0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.01 -0.05 -0.01 15 6 -0.01 0.00 0.01 -0.04 -0.02 0.04 -0.02 -0.01 0.02 16 1 0.04 0.11 0.01 0.23 0.54 0.04 0.12 0.28 0.02 17 1 0.05 -0.07 -0.09 0.28 -0.35 -0.47 0.14 -0.18 -0.24 18 1 0.02 0.02 -0.01 -0.22 -0.16 0.16 0.42 0.30 -0.30 19 1 -0.01 0.01 0.01 0.15 -0.18 -0.24 -0.28 0.35 0.47 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 -- 1392.993851638.187621927.34777 X 0.99028 0.11568 -0.07722 Y -0.11417 0.99318 0.02373 Z 0.07944 -0.01469 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06218 0.05287 0.04494 Rotational constants (GHZ): 1.29558 1.10167 0.93639 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.2 (Joules/Mol) 82.37003 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.79 140.44 211.02 260.76 319.70 (Kelvin) 363.72 426.68 471.73 481.97 577.61 615.05 655.11 706.39 791.46 858.67 868.66 1037.30 1121.27 1184.99 1209.64 1231.76 1319.06 1362.74 1366.69 1410.76 1423.53 1479.87 1495.77 1638.20 1649.10 1680.61 1701.59 1789.75 1878.84 1911.93 1934.46 1972.74 2063.16 2145.52 2302.61 2533.92 2543.26 3917.85 3925.18 3936.68 3947.07 3961.01 3986.91 3999.10 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.805 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.501 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115987D-43 -43.935589 -101.165433 Total V=0 0.276686D+17 16.441987 37.859073 Vib (Bot) 0.180474D-57 -57.743586 -132.959521 Vib (Bot) 1 0.387172D+01 0.587904 1.353698 Vib (Bot) 2 0.210341D+01 0.322925 0.743562 Vib (Bot) 3 0.138384D+01 0.141087 0.324866 Vib (Bot) 4 0.110773D+01 0.044434 0.102312 Vib (Bot) 5 0.889360D+00 -0.050923 -0.117254 Vib (Bot) 6 0.771015D+00 -0.112937 -0.260048 Vib (Bot) 7 0.642522D+00 -0.192112 -0.442354 Vib (Bot) 8 0.570624D+00 -0.243650 -0.561024 Vib (Bot) 9 0.556060D+00 -0.254878 -0.586879 Vib (Bot) 10 0.443499D+00 -0.353107 -0.813059 Vib (Bot) 11 0.408396D+00 -0.388918 -0.895517 Vib (Bot) 12 0.374998D+00 -0.425971 -0.980835 Vib (Bot) 13 0.337426D+00 -0.471822 -1.086410 Vib (Bot) 14 0.285257D+00 -0.544763 -1.254364 Vib (Bot) 15 0.251018D+00 -0.600296 -1.382232 Vib (Bot) 16 0.246366D+00 -0.608419 -1.400936 Vib (V=0) 0.430516D+03 2.633989 6.064985 Vib (V=0) 1 0.440387D+01 0.643834 1.482484 Vib (V=0) 2 0.266203D+01 0.425212 0.979087 Vib (V=0) 3 0.197140D+01 0.294775 0.678745 Vib (V=0) 4 0.171535D+01 0.234352 0.539615 Vib (V=0) 5 0.152027D+01 0.181922 0.418891 Vib (V=0) 6 0.141895D+01 0.151966 0.349915 Vib (V=0) 7 0.131415D+01 0.118644 0.273187 Vib (V=0) 8 0.125869D+01 0.099919 0.230072 Vib (V=0) 9 0.124780D+01 0.096145 0.221381 Vib (V=0) 10 0.116835D+01 0.067573 0.155592 Vib (V=0) 11 0.114559D+01 0.059030 0.135921 Vib (V=0) 12 0.112500D+01 0.051152 0.117782 Vib (V=0) 13 0.110320D+01 0.042656 0.098220 Vib (V=0) 14 0.107565D+01 0.031671 0.072924 Vib (V=0) 15 0.105947D+01 0.025090 0.057771 Vib (V=0) 16 0.105740D+01 0.024240 0.055814 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750728D+06 5.875483 13.528799 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004581 -0.000020559 -0.000002768 2 6 -0.000004275 0.000016247 -0.000010383 3 6 0.000005495 0.000007751 -0.000008261 4 6 -0.000018796 -0.000003136 0.000013641 5 1 0.000001593 -0.000000009 0.000001382 6 1 0.000002724 -0.000000841 0.000001727 7 6 0.000004990 -0.000002785 0.000000320 8 6 -0.000000811 0.000000671 0.000002098 9 1 0.000001711 -0.000002384 0.000000736 10 1 -0.000000338 0.000000472 0.000001570 11 8 0.000019709 -0.000006383 -0.000014620 12 8 -0.000000427 0.000002465 -0.000000494 13 16 -0.000014273 0.000005478 0.000017854 14 6 0.000000242 0.000001065 0.000002228 15 6 -0.000002137 0.000000908 -0.000004226 16 1 0.000000247 0.000000154 -0.000000444 17 1 0.000000009 0.000000118 -0.000000093 18 1 -0.000000356 0.000000705 -0.000000350 19 1 0.000000113 0.000000064 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020559 RMS 0.000007068 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022867 RMS 0.000004132 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 --- -0.07498 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04214 0.04429 0.04713 Eigenvalues --- 0.05446 0.07219 0.07904 0.08495 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15126 0.16088 Eigenvalues --- 0.18493 0.22371 0.25907 0.26452 0.26828 Eigenvalues --- 0.26897 0.27045 0.27600 0.27924 0.28068 Eigenvalues --- 0.28529 0.36632 0.37090 0.39170 0.44804 Eigenvalues --- 0.50193 0.53861 0.62495 0.75610 0.76645 Eigenvalues --- 0.81665 Eigenvectors required to have negative eigenvalues: R9 R14 D9 D1 R2 1 -0.76461 0.23253 0.18914 -0.18346 -0.16939 D3 R6 R1 D13 D10 1 -0.16461 0.16227 0.15559 0.15018 0.14113 Angle between quadratic step and forces= 78.11 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042830 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62150 0.00002 0.00000 0.00002 0.00002 2.62153 R2 2.66455 -0.00001 0.00000 -0.00001 -0.00001 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79568 0.00000 0.00000 0.00001 0.00001 2.79568 R5 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R6 2.63214 0.00002 0.00000 0.00000 0.00000 2.63214 R7 2.81134 0.00000 0.00000 -0.00002 -0.00002 2.81132 R8 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R9 3.62398 -0.00001 0.00000 0.00027 0.00027 3.62425 R10 2.04929 0.00000 0.00000 0.00001 0.00001 2.04929 R11 2.80998 0.00000 0.00000 -0.00001 -0.00001 2.80997 R12 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R13 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R14 2.78075 0.00002 0.00000 0.00004 0.00004 2.78079 R15 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A1 2.08932 0.00000 0.00000 -0.00002 -0.00002 2.08930 A2 2.10312 0.00000 0.00000 0.00001 0.00001 2.10313 A3 2.08354 0.00000 0.00000 0.00002 0.00002 2.08356 A4 2.08800 0.00000 0.00000 -0.00002 -0.00002 2.08798 A5 2.10213 0.00000 0.00000 -0.00001 -0.00001 2.10212 A6 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A7 2.08636 0.00000 0.00000 0.00011 0.00011 2.08647 A8 2.11140 0.00000 0.00000 -0.00005 -0.00005 2.11134 A9 1.67340 0.00000 0.00000 -0.00001 -0.00001 1.67340 A10 2.04580 0.00000 0.00000 0.00000 0.00000 2.04579 A11 1.63259 0.00000 0.00000 -0.00024 -0.00024 1.63235 A12 1.66834 0.00000 0.00000 0.00006 0.00006 1.66841 A13 2.05869 0.00000 0.00000 0.00003 0.00003 2.05872 A14 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A15 2.11118 0.00000 0.00000 -0.00001 -0.00001 2.11117 A16 2.01143 0.00000 0.00000 0.00001 0.00001 2.01144 A17 2.11889 0.00000 0.00000 -0.00003 -0.00003 2.11887 A18 2.15275 0.00000 0.00000 0.00002 0.00002 2.15277 A19 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A20 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A21 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A22 2.09589 -0.00001 0.00000 -0.00006 -0.00006 2.09583 A23 2.28114 0.00000 0.00000 -0.00006 -0.00006 2.28108 A24 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A25 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A26 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A27 2.15400 0.00000 0.00000 0.00001 0.00001 2.15400 A28 2.15562 0.00000 0.00000 0.00000 0.00000 2.15561 A29 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 D1 -0.49150 0.00000 0.00000 -0.00006 -0.00006 -0.49156 D2 3.04091 0.00000 0.00000 0.00004 0.00004 3.04095 D3 2.77954 0.00000 0.00000 -0.00010 -0.00010 2.77944 D4 0.02877 0.00000 0.00000 0.00000 0.00000 0.02877 D5 -0.02235 0.00000 0.00000 0.00002 0.00002 -0.02233 D6 -3.00272 0.00000 0.00000 -0.00012 -0.00012 -3.00284 D7 2.99125 0.00000 0.00000 0.00006 0.00006 2.99131 D8 0.01088 0.00000 0.00000 -0.00008 -0.00008 0.01080 D9 0.47589 0.00000 0.00000 0.00036 0.00036 0.47625 D10 -2.65001 0.00000 0.00000 0.00038 0.00038 -2.64963 D11 -3.04062 0.00000 0.00000 0.00027 0.00027 -3.04035 D12 0.11666 0.00000 0.00000 0.00029 0.00029 0.11695 D13 0.53206 0.00000 0.00000 -0.00025 -0.00025 0.53181 D14 -2.77166 0.00000 0.00000 -0.00011 -0.00011 -2.77177 D15 -2.91652 0.00000 0.00000 -0.00005 -0.00005 -2.91657 D16 0.06294 0.00000 0.00000 0.00009 0.00009 0.06303 D17 -1.16881 0.00000 0.00000 0.00001 0.00001 -1.16880 D18 1.81065 0.00000 0.00000 0.00015 0.00015 1.81080 D19 -0.51249 0.00000 0.00000 0.00054 0.00054 -0.51195 D20 2.61674 0.00000 0.00000 0.00074 0.00074 2.61748 D21 2.92474 0.00000 0.00000 0.00036 0.00036 2.92510 D22 -0.22921 0.00000 0.00000 0.00055 0.00055 -0.22865 D23 1.21192 0.00000 0.00000 0.00041 0.00041 1.21234 D24 -1.94203 0.00000 0.00000 0.00061 0.00061 -1.94142 D25 1.12057 0.00000 0.00000 -0.00019 -0.00019 1.12037 D26 -0.97724 -0.00001 0.00000 -0.00026 -0.00026 -0.97750 D27 -3.03332 0.00000 0.00000 -0.00024 -0.00024 -3.03355 D28 0.01351 0.00000 0.00000 -0.00057 -0.00057 0.01294 D29 -3.11525 0.00000 0.00000 -0.00077 -0.00077 -3.11602 D30 3.13907 0.00000 0.00000 -0.00059 -0.00059 3.13848 D31 0.01031 0.00000 0.00000 -0.00080 -0.00080 0.00952 D32 3.13212 0.00000 0.00000 -0.00004 -0.00004 3.13208 D33 -0.01982 0.00000 0.00000 -0.00003 -0.00003 -0.01985 D34 0.00752 0.00000 0.00000 -0.00002 -0.00002 0.00750 D35 3.13876 0.00000 0.00000 -0.00001 -0.00001 3.13875 D36 -3.12202 0.00000 0.00000 -0.00016 -0.00016 -3.12218 D37 0.02168 0.00000 0.00000 -0.00015 -0.00015 0.02153 D38 0.00606 0.00000 0.00000 0.00006 0.00006 0.00612 D39 -3.13342 0.00000 0.00000 0.00006 0.00006 -3.13336 D40 1.84480 0.00000 0.00000 0.00015 0.00015 1.84495 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001314 0.001800 YES RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-8.673462D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,7) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4877 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0917 -DE/DX = 0.0 ! ! R9 R(3,11) 1.9177 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R11 R(7,8) 1.487 -DE/DX = 0.0 ! ! R12 R(7,14) 1.3414 -DE/DX = 0.0 ! ! R13 R(8,15) 1.34 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4715 -DE/DX = 0.0 ! ! R15 R(12,13) 1.4263 -DE/DX = 0.0 ! ! R16 R(14,18) 1.0796 -DE/DX = 0.0 ! ! R17 R(14,19) 1.08 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.7093 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.5 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3781 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.6339 -DE/DX = 0.0 ! ! A5 A(1,2,10) 120.4433 -DE/DX = 0.0 ! ! A6 A(7,2,10) 116.2526 -DE/DX = 0.0 ! ! A7 A(4,3,8) 119.5397 -DE/DX = 0.0 ! ! A8 A(4,3,9) 120.9741 -DE/DX = 0.0 ! ! A9 A(4,3,11) 95.8789 -DE/DX = 0.0 ! ! A10 A(8,3,9) 117.2155 -DE/DX = 0.0 ! ! A11 A(8,3,11) 93.5406 -DE/DX = 0.0 ! ! A12 A(9,3,11) 95.5891 -DE/DX = 0.0 ! ! A13 A(1,4,3) 117.9545 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.4216 -DE/DX = 0.0 ! ! A15 A(3,4,6) 120.9616 -DE/DX = 0.0 ! ! A16 A(2,7,8) 115.2463 -DE/DX = 0.0 ! ! A17 A(2,7,14) 121.4036 -DE/DX = 0.0 ! ! A18 A(8,7,14) 123.3436 -DE/DX = 0.0 ! ! A19 A(3,8,7) 115.1684 -DE/DX = 0.0 ! ! A20 A(3,8,15) 120.7076 -DE/DX = 0.0 ! ! A21 A(7,8,15) 124.1199 -DE/DX = 0.0 ! ! A22 A(3,11,13) 120.0854 -DE/DX = 0.0 ! ! A23 A(11,13,12) 130.6999 -DE/DX = 0.0 ! ! A24 A(7,14,18) 123.6916 -DE/DX = 0.0 ! ! A25 A(7,14,19) 123.2968 -DE/DX = 0.0 ! ! A26 A(18,14,19) 113.0093 -DE/DX = 0.0 ! ! A27 A(8,15,16) 123.415 -DE/DX = 0.0 ! ! A28 A(8,15,17) 123.5077 -DE/DX = 0.0 ! ! A29 A(16,15,17) 113.0771 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -28.1607 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 174.2314 -DE/DX = 0.0 ! ! D3 D(5,1,2,7) 159.2561 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) 1.6482 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -1.2806 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -172.0434 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 171.3862 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 0.6235 -DE/DX = 0.0 ! ! D9 D(1,2,7,8) 27.2665 -DE/DX = 0.0 ! ! D10 D(1,2,7,14) -151.8345 -DE/DX = 0.0 ! ! D11 D(10,2,7,8) -174.2146 -DE/DX = 0.0 ! ! D12 D(10,2,7,14) 6.6844 -DE/DX = 0.0 ! ! D13 D(8,3,4,1) 30.485 -DE/DX = 0.0 ! ! D14 D(8,3,4,6) -158.8045 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) -167.1045 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) 3.606 -DE/DX = 0.0 ! ! D17 D(11,3,4,1) -66.9677 -DE/DX = 0.0 ! ! D18 D(11,3,4,6) 103.7427 -DE/DX = 0.0 ! ! D19 D(4,3,8,7) -29.3637 -DE/DX = 0.0 ! ! D20 D(4,3,8,15) 149.9283 -DE/DX = 0.0 ! ! D21 D(9,3,8,7) 167.5755 -DE/DX = 0.0 ! ! D22 D(9,3,8,15) -13.1325 -DE/DX = 0.0 ! ! D23 D(11,3,8,7) 69.4381 -DE/DX = 0.0 ! ! D24 D(11,3,8,15) -111.2699 -DE/DX = 0.0 ! ! D25 D(4,3,11,13) 64.2038 -DE/DX = 0.0 ! ! D26 D(8,3,11,13) -55.9917 -DE/DX = 0.0 ! ! D27 D(9,3,11,13) -173.7962 -DE/DX = 0.0 ! ! D28 D(2,7,8,3) 0.7742 -DE/DX = 0.0 ! ! D29 D(2,7,8,15) -178.4905 -DE/DX = 0.0 ! ! D30 D(14,7,8,3) 179.8557 -DE/DX = 0.0 ! ! D31 D(14,7,8,15) 0.591 -DE/DX = 0.0 ! ! D32 D(2,7,14,18) 179.4573 -DE/DX = 0.0 ! ! D33 D(2,7,14,19) -1.1358 -DE/DX = 0.0 ! ! D34 D(8,7,14,18) 0.4307 -DE/DX = 0.0 ! ! D35 D(8,7,14,19) 179.8376 -DE/DX = 0.0 ! ! D36 D(3,8,15,16) -178.8785 -DE/DX = 0.0 ! ! D37 D(3,8,15,17) 1.2421 -DE/DX = 0.0 ! ! D38 D(7,8,15,16) 0.3474 -DE/DX = 0.0 ! ! D39 D(7,8,15,17) -179.532 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 15:27:57 2018.