Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8940. 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 14-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 3\TS_exo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ TS_exo ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.74803 -1.09282 -0.46922 C 1.60628 -1.54839 0.10086 C 0.60183 -0.63397 0.63759 C 0.86484 0.79339 0.52641 C 2.09423 1.22068 -0.12553 C 3.00094 0.32626 -0.58957 H -1.2342 -0.56539 1.78264 H 3.50519 -1.77669 -0.85285 H 1.40659 -2.61473 0.19639 C -0.60185 -1.1113 1.09313 C -0.09829 1.71436 0.87375 H 2.26222 2.29452 -0.2148 H 3.92919 0.64157 -1.06003 H -0.01403 2.76082 0.60188 O -1.44596 1.19483 -0.50968 H -0.88844 1.5153 1.58988 H -0.83977 -2.16593 1.08173 S -1.98818 -0.15516 -0.61682 O -3.25554 -0.64685 -0.18287 Add virtual bond connecting atoms O15 and C11 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.355 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4465 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4605 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4556 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3727 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4557 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3771 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3555 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0832 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.0848 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.4587 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.427 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8086 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4959 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6954 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5734 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3715 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0445 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4899 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4843 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6532 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3359 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.6733 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4847 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6378 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.116 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2421 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.126 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0175 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8563 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.2237 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 121.9151 calculate D2E/DX2 analytically ! ! A21 A(7,10,17) 111.7064 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.8537 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 97.0698 calculate D2E/DX2 analytically ! ! A24 A(4,11,16) 123.5866 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 97.4466 calculate D2E/DX2 analytically ! ! A26 A(14,11,16) 113.5255 calculate D2E/DX2 analytically ! ! A27 A(15,11,16) 85.3056 calculate D2E/DX2 analytically ! ! A28 A(11,15,18) 122.7974 calculate D2E/DX2 analytically ! ! A29 A(15,18,19) 128.8044 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.2058 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9864 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8578 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0771 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.248 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6411 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8131 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2977 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.6021 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.7094 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4332 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.4595 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8844 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.763 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1372 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2586 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.9932 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 0.7476 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.1913 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,17) 173.5631 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.8546 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.8721 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -173.749 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.9777 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.4255 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -63.0808 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,16) 25.9659 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.2783 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 108.623 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,16) -162.3303 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3068 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.8084 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4498 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.4351 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,18) 57.8315 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,18) -178.6279 calculate D2E/DX2 analytically ! ! D37 D(16,11,15,18) -65.4757 calculate D2E/DX2 analytically ! ! D38 D(11,15,18,19) 102.1765 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.748029 -1.092824 -0.469215 2 6 0 1.606282 -1.548390 0.100864 3 6 0 0.601828 -0.633965 0.637587 4 6 0 0.864844 0.793385 0.526413 5 6 0 2.094227 1.220683 -0.125530 6 6 0 3.000939 0.326261 -0.589574 7 1 0 -1.234204 -0.565388 1.782637 8 1 0 3.505191 -1.776686 -0.852850 9 1 0 1.406587 -2.614734 0.196388 10 6 0 -0.601853 -1.111300 1.093131 11 6 0 -0.098286 1.714360 0.873752 12 1 0 2.262219 2.294523 -0.214800 13 1 0 3.929188 0.641567 -1.060025 14 1 0 -0.014025 2.760818 0.601875 15 8 0 -1.445955 1.194828 -0.509676 16 1 0 -0.888436 1.515298 1.589884 17 1 0 -0.839773 -2.165931 1.081730 18 16 0 -1.988176 -0.155160 -0.616818 19 8 0 -3.255542 -0.646849 -0.182865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355034 0.000000 3 C 2.457995 1.460538 0.000000 4 C 2.845250 2.492937 1.455632 0.000000 5 C 2.428557 2.820835 2.499864 1.455677 0.000000 6 C 1.446462 2.436409 2.860715 2.454900 1.355527 7 H 4.605128 3.444273 2.164915 2.798279 4.231974 8 H 1.090017 2.137182 3.457851 3.934344 3.391760 9 H 2.135112 1.089079 2.183057 3.466652 3.909847 10 C 3.696346 2.459980 1.372668 2.469857 3.767244 11 C 4.217268 3.761442 2.461821 1.377120 2.459552 12 H 3.431451 3.911250 3.472680 2.180704 1.090561 13 H 2.179978 3.396979 3.947175 3.453989 2.139098 14 H 4.860734 4.630948 3.450377 2.156130 2.710325 15 O 4.777498 4.148994 2.975586 2.564065 3.561057 16 H 4.926060 4.222201 2.783359 2.173964 3.453364 17 H 4.053309 2.706777 2.149976 3.460007 4.640580 18 S 4.830387 3.921261 2.917346 3.216588 4.335934 19 O 6.026919 4.952839 3.943680 4.422096 5.666656 6 7 8 9 10 6 C 0.000000 7 H 4.935470 0.000000 8 H 2.178525 5.556519 0.000000 9 H 3.436444 3.699971 2.491458 0.000000 10 C 4.228261 1.083193 4.593190 2.664262 0.000000 11 C 3.697748 2.704373 5.305997 4.632982 2.878552 12 H 2.135467 4.939010 4.304280 5.000199 4.638235 13 H 1.087377 6.016484 2.463867 4.306459 5.314034 14 H 4.054211 3.734526 5.923685 5.574865 3.947173 15 O 4.531629 2.897913 5.784593 4.811266 2.932529 16 H 4.614226 2.118009 6.008999 4.926066 2.688477 17 H 4.873946 1.791252 4.772088 2.455888 1.081195 18 S 5.012362 2.548361 5.732551 4.270272 2.400004 19 O 6.344755 2.820575 6.887156 5.074628 2.980930 11 12 13 14 15 11 C 0.000000 12 H 2.663366 0.000000 13 H 4.594663 2.495086 0.000000 14 H 1.084477 2.462859 4.775151 0.000000 15 O 2.000000 3.879025 5.431496 2.395474 0.000000 16 H 1.084808 3.713584 5.567309 1.814408 2.195833 17 H 3.955972 5.585606 5.933983 5.018464 3.767590 18 S 3.047719 4.922238 5.987187 3.726314 1.458750 19 O 4.081668 6.252869 7.351855 4.768170 2.602534 16 17 18 19 16 H 0.000000 17 H 3.716455 0.000000 18 S 2.978152 2.871776 0.000000 19 O 3.663429 3.121338 1.426986 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.748029 -1.092824 -0.469215 2 6 0 1.606282 -1.548390 0.100864 3 6 0 0.601828 -0.633965 0.637587 4 6 0 0.864844 0.793385 0.526413 5 6 0 2.094227 1.220683 -0.125530 6 6 0 3.000939 0.326261 -0.589574 7 1 0 -1.234204 -0.565388 1.782637 8 1 0 3.505191 -1.776686 -0.852850 9 1 0 1.406587 -2.614734 0.196388 10 6 0 -0.601853 -1.111300 1.093131 11 6 0 -0.098286 1.714360 0.873752 12 1 0 2.262219 2.294523 -0.214800 13 1 0 3.929188 0.641567 -1.060025 14 1 0 -0.014025 2.760818 0.601875 15 8 0 -1.445955 1.194828 -0.509676 16 1 0 -0.888436 1.515298 1.589884 17 1 0 -0.839773 -2.165931 1.081730 18 16 0 -1.988176 -0.155160 -0.616818 19 8 0 -3.255542 -0.646849 -0.182865 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0174428 0.6903751 0.5922987 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 337.4675624756 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) = -0.356299067590E-02 A.U. after 22 cycles NFock= 21 Conv=0.73D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=6.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.46D-04 Max=5.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.76D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.50D-06 Max=2.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.13D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.66D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.48D-08 Max=3.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.20D-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 -- -1.17030 -1.10100 -1.08254 -1.01648 -0.99011 Alpha occ. eigenvalues -- -0.90384 -0.84757 -0.77477 -0.75078 -0.71703 Alpha occ. eigenvalues -- -0.63538 -0.61211 -0.59173 -0.56592 -0.54707 Alpha occ. eigenvalues -- -0.54126 -0.52932 -0.51818 -0.51248 -0.49643 Alpha occ. eigenvalues -- -0.48078 -0.45683 -0.44769 -0.43497 -0.42976 Alpha occ. eigenvalues -- -0.39916 -0.37749 -0.34515 -0.31021 Alpha virt. eigenvalues -- -0.03510 -0.01763 0.02044 0.03126 0.04160 Alpha virt. eigenvalues -- 0.08916 0.09992 0.14111 0.14243 0.15936 Alpha virt. eigenvalues -- 0.16802 0.18097 0.18657 0.19132 0.20449 Alpha virt. eigenvalues -- 0.20630 0.20950 0.21163 0.21440 0.22160 Alpha virt. eigenvalues -- 0.22343 0.22485 0.23729 0.27425 0.28386 Alpha virt. eigenvalues -- 0.28941 0.29538 0.32616 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055047 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.260820 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.792594 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162870 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.064006 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.226231 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823949 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859632 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840036 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.548426 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.066314 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858410 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846034 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853303 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.627973 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.855743 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824853 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808835 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.624924 Mulliken charges: 1 1 C -0.055047 2 C -0.260820 3 C 0.207406 4 C -0.162870 5 C -0.064006 6 C -0.226231 7 H 0.176051 8 H 0.140368 9 H 0.159964 10 C -0.548426 11 C -0.066314 12 H 0.141590 13 H 0.153966 14 H 0.146697 15 O -0.627973 16 H 0.144257 17 H 0.175147 18 S 1.191165 19 O -0.624924 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085321 2 C -0.100856 3 C 0.207406 4 C -0.162870 5 C 0.077585 6 C -0.072265 10 C -0.197228 11 C 0.224640 15 O -0.627973 18 S 1.191165 19 O -0.624924 APT charges: 1 1 C -0.055047 2 C -0.260820 3 C 0.207406 4 C -0.162870 5 C -0.064006 6 C -0.226231 7 H 0.176051 8 H 0.140368 9 H 0.159964 10 C -0.548426 11 C -0.066314 12 H 0.141590 13 H 0.153966 14 H 0.146697 15 O -0.627973 16 H 0.144257 17 H 0.175147 18 S 1.191165 19 O -0.624924 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.085321 2 C -0.100856 3 C 0.207406 4 C -0.162870 5 C 0.077585 6 C -0.072265 10 C -0.197228 11 C 0.224640 15 O -0.627973 18 S 1.191165 19 O -0.624924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4798 Y= 0.7198 Z= -0.5278 Tot= 2.6355 N-N= 3.374675624756D+02 E-N=-6.034570567248D+02 KE=-3.431256557381D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.223 15.575 106.925 -17.168 -1.725 38.804 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 0.000005475 0.000040103 -0.000007113 2 6 -0.000043224 -0.000020779 0.000035149 3 6 0.000119905 0.000042560 -0.000058419 4 6 -0.000068013 0.000028350 0.000045718 5 6 -0.000000376 0.000014513 0.000003379 6 6 0.000008965 -0.000020216 -0.000008351 7 1 0.000007221 0.000008238 -0.000000521 8 1 0.000013071 -0.000026635 -0.000006756 9 1 -0.000007173 0.000020641 -0.000002411 10 6 -0.002830789 0.001841485 -0.003308942 11 6 -0.000711406 -0.000316673 -0.000698479 12 1 0.000003895 -0.000005820 -0.000009072 13 1 0.000010678 0.000017336 -0.000001380 14 1 0.000050005 0.000003956 -0.000010557 15 8 0.000632870 0.000257806 0.000699826 16 1 0.000026712 -0.000014639 -0.000017323 17 1 0.000012526 -0.000013460 -0.000005737 18 16 0.002673411 -0.001892743 0.003367091 19 8 0.000096247 0.000035976 -0.000016101 ------------------------------------------------------------------- Cartesian Forces: Max 0.003367091 RMS 0.000903421 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012949183 RMS 0.002585567 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08587 0.00709 0.00852 0.00910 0.01120 Eigenvalues --- 0.01639 0.01983 0.02269 0.02292 0.02451 Eigenvalues --- 0.02543 0.02797 0.03045 0.03271 0.04339 Eigenvalues --- 0.04959 0.06423 0.07045 0.07881 0.08456 Eigenvalues --- 0.10269 0.10710 0.10935 0.10967 0.11182 Eigenvalues --- 0.11214 0.14192 0.14848 0.15033 0.16483 Eigenvalues --- 0.19996 0.23613 0.25800 0.26251 0.26371 Eigenvalues --- 0.26653 0.27392 0.27501 0.27959 0.28062 Eigenvalues --- 0.29278 0.40553 0.41587 0.42435 0.45495 Eigenvalues --- 0.49566 0.61706 0.63738 0.66897 0.70739 Eigenvalues --- 0.85452 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.71069 -0.30490 -0.25681 0.21670 0.18406 A29 R7 R9 D30 D26 1 -0.16315 0.15904 0.14217 0.13894 0.13764 RFO step: Lambda0=1.078288883D-03 Lambda=-1.44497309D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02808419 RMS(Int)= 0.00040009 Iteration 2 RMS(Cart)= 0.00055828 RMS(Int)= 0.00017626 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00017626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56064 0.00038 0.00000 -0.00151 -0.00151 2.55913 R2 2.73342 0.00059 0.00000 0.00296 0.00296 2.73637 R3 2.05983 0.00003 0.00000 0.00028 0.00028 2.06011 R4 2.76002 -0.00025 0.00000 0.00110 0.00110 2.76112 R5 2.05806 -0.00002 0.00000 0.00036 0.00036 2.05842 R6 2.75075 -0.00220 0.00000 0.00704 0.00704 2.75779 R7 2.59397 0.00073 0.00000 -0.00121 -0.00121 2.59276 R8 2.75083 -0.00032 0.00000 0.00610 0.00610 2.75693 R9 2.60238 -0.00239 0.00000 -0.01302 -0.01302 2.58936 R10 2.56158 0.00026 0.00000 -0.00269 -0.00269 2.55888 R11 2.06086 0.00000 0.00000 0.00016 0.00016 2.06102 R12 2.05484 0.00001 0.00000 0.00058 0.00058 2.05543 R13 2.04694 0.00000 0.00000 0.00370 0.00370 2.05064 R14 2.04316 0.00001 0.00000 0.00260 0.00260 2.04576 R15 2.04937 0.00001 0.00000 -0.00169 -0.00169 2.04768 R16 3.77945 -0.00468 0.00000 0.14429 0.14429 3.92374 R17 2.04999 -0.00003 0.00000 -0.00206 -0.00206 2.04793 R18 2.75664 0.00044 0.00000 -0.00964 -0.00964 2.74700 R19 2.69661 -0.00010 0.00000 0.00200 0.00200 2.69862 A1 2.10851 0.00010 0.00000 0.00022 0.00022 2.10873 A2 2.12050 -0.00006 0.00000 0.00064 0.00065 2.12115 A3 2.05417 -0.00004 0.00000 -0.00087 -0.00087 2.05331 A4 2.12186 -0.00066 0.00000 0.00074 0.00073 2.12259 A5 2.11833 0.00036 0.00000 0.00010 0.00010 2.11843 A6 2.04281 0.00031 0.00000 -0.00082 -0.00082 2.04199 A7 2.05059 0.00036 0.00000 0.00041 0.00041 2.05099 A8 2.10285 0.00236 0.00000 -0.00015 -0.00016 2.10269 A9 2.12325 -0.00288 0.00000 -0.00056 -0.00056 2.12269 A10 2.06535 0.00110 0.00000 -0.00326 -0.00326 2.06209 A11 2.10615 -0.00622 0.00000 0.00431 0.00431 2.11045 A12 2.10285 0.00495 0.00000 -0.00033 -0.00034 2.10252 A13 2.12298 -0.00093 0.00000 0.00097 0.00097 2.12395 A14 2.04406 0.00047 0.00000 -0.00218 -0.00218 2.04188 A15 2.11607 0.00045 0.00000 0.00122 0.00122 2.11730 A16 2.09660 -0.00001 0.00000 0.00098 0.00098 2.09757 A17 2.05979 0.00002 0.00000 -0.00140 -0.00140 2.05839 A18 2.12679 -0.00001 0.00000 0.00042 0.00042 2.12722 A19 2.15066 -0.00001 0.00000 -0.00413 -0.00421 2.14645 A20 2.12782 -0.00002 0.00000 -0.00141 -0.00149 2.12633 A21 1.94964 0.00002 0.00000 -0.00162 -0.00170 1.94795 A22 2.12675 0.00135 0.00000 0.00486 0.00451 2.13126 A23 1.69419 -0.01000 0.00000 -0.02411 -0.02391 1.67027 A24 2.15699 -0.00057 0.00000 0.00824 0.00716 2.16416 A25 1.70076 0.00779 0.00000 0.02377 0.02381 1.72458 A26 1.98139 -0.00021 0.00000 -0.00219 -0.00244 1.97896 A27 1.48886 0.00019 0.00000 -0.05249 -0.05233 1.43653 A28 2.14322 -0.01295 0.00000 -0.01441 -0.01441 2.12881 A29 2.24806 -0.00001 0.00000 -0.00155 -0.00155 2.24651 D1 -0.02104 -0.00050 0.00000 0.00072 0.00072 -0.02032 D2 -3.14136 -0.00097 0.00000 -0.00011 -0.00011 -3.14147 D3 3.12166 0.00010 0.00000 0.00060 0.00060 3.12226 D4 0.00135 -0.00037 0.00000 -0.00023 -0.00023 0.00112 D5 0.00433 0.00039 0.00000 0.00072 0.00072 0.00505 D6 -3.13533 0.00049 0.00000 0.00075 0.00075 -3.13458 D7 -3.13833 -0.00019 0.00000 0.00084 0.00084 -3.13749 D8 0.00520 -0.00009 0.00000 0.00086 0.00086 0.00606 D9 0.01051 -0.00028 0.00000 -0.00096 -0.00096 0.00955 D10 3.03180 -0.00200 0.00000 -0.00379 -0.00379 3.02801 D11 3.13170 0.00016 0.00000 -0.00015 -0.00015 3.13155 D12 -0.13019 -0.00155 0.00000 -0.00298 -0.00298 -0.13317 D13 0.01544 0.00117 0.00000 -0.00023 -0.00023 0.01521 D14 3.01528 0.00032 0.00000 0.00547 0.00548 3.02076 D15 -3.00436 0.00252 0.00000 0.00261 0.00261 -3.00175 D16 -0.00451 0.00167 0.00000 0.00831 0.00831 0.00379 D17 2.77496 0.00077 0.00000 -0.00444 -0.00442 2.77053 D18 0.01305 0.00077 0.00000 0.01971 0.01969 0.03274 D19 -0.49203 -0.00077 0.00000 -0.00732 -0.00730 -0.49933 D20 3.02925 -0.00077 0.00000 0.01683 0.01682 3.04606 D21 -0.03237 -0.00133 0.00000 0.00167 0.00166 -0.03071 D22 3.12191 -0.00088 0.00000 0.00057 0.00057 3.12248 D23 -3.03249 0.00047 0.00000 -0.00442 -0.00441 -3.03690 D24 0.12178 0.00091 0.00000 -0.00551 -0.00550 0.11629 D25 -2.90467 0.00384 0.00000 0.00973 0.00977 -2.89490 D26 -1.10097 0.00696 0.00000 0.02370 0.02374 -1.07723 D27 0.45319 0.00049 0.00000 -0.05462 -0.05471 0.39848 D28 0.09212 0.00263 0.00000 0.01533 0.01538 0.10750 D29 1.89583 0.00574 0.00000 0.02929 0.02935 1.92518 D30 -2.83320 -0.00072 0.00000 -0.04902 -0.04911 -2.88230 D31 0.02281 0.00053 0.00000 -0.00189 -0.00188 0.02092 D32 -3.12080 0.00043 0.00000 -0.00191 -0.00191 -3.12271 D33 -3.13199 0.00007 0.00000 -0.00077 -0.00077 -3.13276 D34 0.00759 -0.00004 0.00000 -0.00080 -0.00080 0.00679 D35 1.00935 -0.00072 0.00000 -0.01403 -0.01331 0.99604 D36 -3.11764 0.00012 0.00000 -0.00917 -0.00906 -3.12670 D37 -1.14277 -0.00034 0.00000 -0.01779 -0.01861 -1.16138 D38 1.78332 -0.00003 0.00000 0.02947 0.02947 1.81278 Item Value Threshold Converged? Maximum Force 0.012949 0.000450 NO RMS Force 0.002586 0.000300 NO Maximum Displacement 0.125680 0.001800 NO RMS Displacement 0.028329 0.001200 NO Predicted change in Energy=-1.930009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738122 -1.092492 -0.475739 2 6 0 1.592729 -1.541333 0.090449 3 6 0 0.595487 -0.622028 0.633828 4 6 0 0.871425 0.807554 0.534411 5 6 0 2.109051 1.226114 -0.114811 6 6 0 3.005021 0.326489 -0.585457 7 1 0 -1.238616 -0.544240 1.778837 8 1 0 3.489378 -1.780071 -0.864723 9 1 0 1.382769 -2.606604 0.177754 10 6 0 -0.613489 -1.091906 1.081103 11 6 0 -0.073432 1.733499 0.891340 12 1 0 2.287524 2.299050 -0.195167 13 1 0 3.936636 0.635012 -1.054463 14 1 0 0.014449 2.779387 0.621990 15 8 0 -1.474494 1.156150 -0.528149 16 1 0 -0.893404 1.531666 1.570566 17 1 0 -0.853640 -2.147482 1.074439 18 16 0 -1.979644 -0.204912 -0.601864 19 8 0 -3.242789 -0.713356 -0.171435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354234 0.000000 3 C 2.458324 1.461122 0.000000 4 C 2.848707 2.496929 1.459359 0.000000 5 C 2.429389 2.822674 2.503391 1.458904 0.000000 6 C 1.448026 2.437248 2.862201 2.457186 1.354103 7 H 4.604143 3.444034 2.163569 2.797895 4.234021 8 H 1.090165 2.136966 3.458515 3.937900 3.391875 9 H 2.134611 1.089269 2.183199 3.470612 3.911880 10 C 3.695544 2.459833 1.372028 2.472203 3.770365 11 C 4.214257 3.760591 2.462168 1.370229 2.456219 12 H 3.432830 3.913166 3.476050 2.182243 1.090643 13 H 2.180740 3.397234 3.948892 3.456849 2.138320 14 H 4.859512 4.630565 3.450706 2.151791 2.709778 15 O 4.775486 4.131215 2.965961 2.598824 3.607983 16 H 4.925601 4.220774 2.780768 2.170847 3.456674 17 H 4.051766 2.705619 2.149678 3.464061 4.644675 18 S 4.802189 3.876489 2.886558 3.231842 4.359184 19 O 6.000636 4.912877 3.922900 4.442763 5.692710 6 7 8 9 10 6 C 0.000000 7 H 4.935232 0.000000 8 H 2.179492 5.556043 0.000000 9 H 3.437619 3.699794 2.491529 0.000000 10 C 4.228815 1.085152 4.592747 2.663718 0.000000 11 C 3.692896 2.708025 5.303069 4.633165 2.882808 12 H 2.134977 4.941119 4.304880 5.002309 4.641479 13 H 1.087685 6.016764 2.463466 4.306816 5.314745 14 H 4.051933 3.735634 5.922340 5.574814 3.948671 15 O 4.556059 2.875612 5.777084 4.777087 2.895647 16 H 4.615042 2.114694 6.008911 4.924040 2.683478 17 H 4.874942 1.792978 4.770445 2.452828 1.082570 18 S 5.012938 2.516346 5.697405 4.204967 2.342117 19 O 6.347269 2.801583 6.851321 5.010200 2.936897 11 12 13 14 15 11 C 0.000000 12 H 2.659786 0.000000 13 H 4.590584 2.495392 0.000000 14 H 1.083584 2.462791 4.774138 0.000000 15 O 2.076356 3.945868 5.461585 2.484888 0.000000 16 H 1.083715 3.718198 5.569924 1.811299 2.209815 17 H 3.962861 5.590212 5.934748 5.023180 3.723941 18 S 3.101732 4.964268 5.992719 3.792132 1.453651 19 O 4.142633 6.297580 7.358122 4.841319 2.597915 16 17 18 19 16 H 0.000000 17 H 3.712661 0.000000 18 S 2.985811 2.802045 0.000000 19 O 3.687044 3.052368 1.428047 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.717781 -1.140251 -0.449569 2 6 0 1.563674 -1.555387 0.124581 3 6 0 0.582753 -0.606157 0.645765 4 6 0 0.884925 0.815580 0.515052 5 6 0 2.130798 1.196915 -0.141289 6 6 0 3.010734 0.270825 -0.590360 7 1 0 -1.251024 -0.469423 1.785763 8 1 0 3.456807 -1.849922 -0.821949 9 1 0 1.334150 -2.614438 0.235196 10 6 0 -0.635166 -1.043805 1.101396 11 6 0 -0.043269 1.766342 0.849770 12 1 0 2.328972 2.264359 -0.245178 13 1 0 3.948413 0.551768 -1.064584 14 1 0 0.064064 2.804198 0.557386 15 8 0 -1.452917 1.183239 -0.558825 16 1 0 -0.867630 1.594683 1.531973 17 1 0 -0.894583 -2.094706 1.117801 18 16 0 -1.982796 -0.169672 -0.603098 19 8 0 -3.255560 -0.645256 -0.163540 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0147999 0.6914745 0.5924078 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 337.4077534596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\TS_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.013654 0.000003 0.005591 Ang= 1.69 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) = -0.372341855154E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102438 0.000148143 -0.000051926 2 6 -0.000157480 0.000041316 0.000122989 3 6 0.000530621 0.000194987 -0.000048761 4 6 0.000661082 -0.000633711 -0.000327463 5 6 -0.000186581 0.000019832 0.000170997 6 6 0.000070152 -0.000192645 -0.000035251 7 1 0.000090156 -0.000022511 0.000206928 8 1 -0.000002455 -0.000001405 -0.000000663 9 1 0.000003542 0.000002113 -0.000000918 10 6 -0.000417183 0.000004372 -0.000097802 11 6 -0.000813125 0.000132501 -0.000382347 12 1 0.000000595 -0.000002562 -0.000003972 13 1 -0.000006931 0.000000784 -0.000004058 14 1 0.000133464 0.000187556 0.000194576 15 8 0.000237178 0.000762266 0.000245221 16 1 -0.000073663 0.000019018 0.000100137 17 1 0.000077920 -0.000096772 0.000128992 18 16 -0.000151107 -0.000550897 -0.000242502 19 8 -0.000098625 -0.000012385 0.000025823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813125 RMS 0.000256298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000876325 RMS 0.000185301 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08595 0.00707 0.00846 0.00909 0.01120 Eigenvalues --- 0.01652 0.01951 0.02275 0.02287 0.02472 Eigenvalues --- 0.02598 0.02784 0.03047 0.03261 0.04340 Eigenvalues --- 0.04959 0.06421 0.07046 0.07879 0.08460 Eigenvalues --- 0.10270 0.10714 0.10943 0.11011 0.11191 Eigenvalues --- 0.11216 0.14190 0.14848 0.15032 0.16482 Eigenvalues --- 0.20008 0.23618 0.25799 0.26251 0.26370 Eigenvalues --- 0.26652 0.27392 0.27501 0.27961 0.28062 Eigenvalues --- 0.29261 0.40552 0.41592 0.42435 0.45494 Eigenvalues --- 0.49597 0.61744 0.63738 0.66915 0.70744 Eigenvalues --- 0.85768 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.70946 -0.30539 -0.25567 0.21397 0.18623 A29 R7 D26 R9 D30 1 -0.16273 0.15837 0.14163 0.13918 0.13876 RFO step: Lambda0=7.409356358D-07 Lambda=-1.12216112D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00333584 RMS(Int)= 0.00000745 Iteration 2 RMS(Cart)= 0.00000992 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55913 0.00008 0.00000 0.00009 0.00009 2.55922 R2 2.73637 -0.00015 0.00000 -0.00010 -0.00010 2.73627 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76112 -0.00011 0.00000 -0.00010 -0.00010 2.76102 R5 2.05842 0.00000 0.00000 -0.00004 -0.00004 2.05838 R6 2.75779 -0.00014 0.00000 -0.00012 -0.00012 2.75767 R7 2.59276 0.00034 0.00000 -0.00022 -0.00022 2.59253 R8 2.75693 -0.00014 0.00000 -0.00048 -0.00048 2.75644 R9 2.58936 0.00088 0.00000 0.00081 0.00081 2.59017 R10 2.55888 0.00011 0.00000 0.00019 0.00019 2.55908 R11 2.06102 0.00000 0.00000 -0.00002 -0.00002 2.06100 R12 2.05543 0.00000 0.00000 -0.00004 -0.00004 2.05539 R13 2.05064 0.00007 0.00000 -0.00014 -0.00014 2.05050 R14 2.04576 0.00008 0.00000 0.00005 0.00005 2.04581 R15 2.04768 0.00014 0.00000 0.00036 0.00036 2.04804 R16 3.92374 -0.00007 0.00000 -0.00082 -0.00082 3.92292 R17 2.04793 0.00011 0.00000 0.00046 0.00046 2.04839 R18 2.74700 0.00063 0.00000 0.00081 0.00081 2.74782 R19 2.69862 0.00010 0.00000 -0.00030 -0.00030 2.69831 A1 2.10873 -0.00003 0.00000 0.00007 0.00007 2.10880 A2 2.12115 0.00001 0.00000 -0.00008 -0.00008 2.12107 A3 2.05331 0.00002 0.00000 0.00001 0.00001 2.05332 A4 2.12259 0.00001 0.00000 -0.00014 -0.00014 2.12245 A5 2.11843 -0.00001 0.00000 0.00002 0.00002 2.11846 A6 2.04199 0.00000 0.00000 0.00012 0.00012 2.04211 A7 2.05099 0.00003 0.00000 -0.00003 -0.00003 2.05097 A8 2.10269 -0.00004 0.00000 0.00045 0.00045 2.10314 A9 2.12269 0.00003 0.00000 -0.00028 -0.00028 2.12241 A10 2.06209 0.00000 0.00000 0.00028 0.00028 2.06236 A11 2.11045 0.00015 0.00000 -0.00044 -0.00044 2.11001 A12 2.10252 -0.00014 0.00000 0.00051 0.00051 2.10302 A13 2.12395 0.00003 0.00000 -0.00015 -0.00015 2.12380 A14 2.04188 -0.00001 0.00000 0.00020 0.00020 2.04207 A15 2.11730 -0.00002 0.00000 -0.00004 -0.00004 2.11726 A16 2.09757 -0.00003 0.00000 0.00000 0.00000 2.09757 A17 2.05839 0.00002 0.00000 0.00006 0.00006 2.05845 A18 2.12722 0.00001 0.00000 -0.00006 -0.00006 2.12716 A19 2.14645 -0.00008 0.00000 0.00009 0.00009 2.14654 A20 2.12633 -0.00006 0.00000 -0.00007 -0.00007 2.12626 A21 1.94795 0.00003 0.00000 0.00000 0.00000 1.94794 A22 2.13126 -0.00003 0.00000 0.00021 0.00020 2.13146 A23 1.67027 0.00061 0.00000 0.00289 0.00289 1.67317 A24 2.16416 0.00001 0.00000 0.00005 0.00005 2.16421 A25 1.72458 -0.00031 0.00000 0.00341 0.00341 1.72798 A26 1.97896 -0.00002 0.00000 -0.00090 -0.00090 1.97806 A27 1.43653 -0.00003 0.00000 -0.00214 -0.00214 1.43439 A28 2.12881 0.00050 0.00000 -0.00086 -0.00086 2.12795 A29 2.24651 -0.00006 0.00000 0.00016 0.00016 2.24667 D1 -0.02032 0.00004 0.00000 0.00019 0.00019 -0.02013 D2 -3.14147 0.00007 0.00000 0.00012 0.00012 -3.14135 D3 3.12226 0.00000 0.00000 0.00007 0.00007 3.12233 D4 0.00112 0.00003 0.00000 0.00000 0.00000 0.00112 D5 0.00505 -0.00003 0.00000 -0.00017 -0.00017 0.00488 D6 -3.13458 -0.00003 0.00000 -0.00017 -0.00017 -3.13475 D7 -3.13749 0.00001 0.00000 -0.00005 -0.00005 -3.13755 D8 0.00606 0.00001 0.00000 -0.00006 -0.00006 0.00600 D9 0.00955 0.00002 0.00000 0.00042 0.00042 0.00997 D10 3.02801 0.00014 0.00000 0.00166 0.00166 3.02967 D11 3.13155 -0.00001 0.00000 0.00048 0.00048 3.13203 D12 -0.13317 0.00011 0.00000 0.00172 0.00172 -0.13145 D13 0.01521 -0.00009 0.00000 -0.00101 -0.00101 0.01420 D14 3.02076 0.00001 0.00000 0.00187 0.00187 3.02263 D15 -3.00175 -0.00020 0.00000 -0.00232 -0.00232 -3.00407 D16 0.00379 -0.00010 0.00000 0.00056 0.00056 0.00435 D17 2.77053 -0.00024 0.00000 0.00115 0.00115 2.77168 D18 0.03274 0.00008 0.00000 0.00109 0.00109 0.03383 D19 -0.49933 -0.00013 0.00000 0.00246 0.00246 -0.49687 D20 3.04606 0.00020 0.00000 0.00240 0.00240 3.04846 D21 -0.03071 0.00010 0.00000 0.00108 0.00108 -0.02963 D22 3.12248 0.00006 0.00000 0.00063 0.00063 3.12310 D23 -3.03690 -0.00002 0.00000 -0.00171 -0.00171 -3.03861 D24 0.11629 -0.00006 0.00000 -0.00216 -0.00216 0.11412 D25 -2.89490 -0.00042 0.00000 -0.00909 -0.00909 -2.90399 D26 -1.07723 -0.00039 0.00000 -0.00296 -0.00296 -1.08019 D27 0.39848 -0.00001 0.00000 -0.00361 -0.00361 0.39487 D28 0.10750 -0.00030 0.00000 -0.00616 -0.00616 0.10134 D29 1.92518 -0.00028 0.00000 -0.00003 -0.00003 1.92514 D30 -2.88230 0.00010 0.00000 -0.00068 -0.00068 -2.88299 D31 0.02092 -0.00004 0.00000 -0.00048 -0.00048 0.02044 D32 -3.12271 -0.00004 0.00000 -0.00048 -0.00048 -3.12319 D33 -3.13276 0.00000 0.00000 -0.00001 -0.00001 -3.13277 D34 0.00679 0.00000 0.00000 -0.00001 -0.00001 0.00678 D35 0.99604 -0.00008 0.00000 -0.00522 -0.00522 0.99081 D36 -3.12670 -0.00003 0.00000 -0.00350 -0.00350 -3.13020 D37 -1.16138 -0.00003 0.00000 -0.00493 -0.00493 -1.16631 D38 1.81278 0.00003 0.00000 0.00554 0.00554 1.81833 Item Value Threshold Converged? Maximum Force 0.000876 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.014209 0.001800 NO RMS Displacement 0.003340 0.001200 NO Predicted change in Energy=-5.240355D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738666 -1.092935 -0.475639 2 6 0 1.593592 -1.542021 0.091109 3 6 0 0.596020 -0.622748 0.633801 4 6 0 0.871022 0.806820 0.532571 5 6 0 2.108421 1.225644 -0.116340 6 6 0 3.004869 0.326039 -0.586405 7 1 0 -1.237108 -0.543310 1.780035 8 1 0 3.490202 -1.780445 -0.864197 9 1 0 1.384249 -2.607322 0.179280 10 6 0 -0.611966 -1.092436 1.083578 11 6 0 -0.074165 1.732445 0.891100 12 1 0 2.286415 2.298591 -0.197496 13 1 0 3.936281 0.634722 -1.055660 14 1 0 0.016114 2.779917 0.627995 15 8 0 -1.478955 1.161206 -0.526537 16 1 0 -0.894480 1.529425 1.569947 17 1 0 -0.850953 -2.148321 1.080426 18 16 0 -1.981325 -0.201038 -0.605706 19 8 0 -3.243816 -0.713736 -0.178954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354281 0.000000 3 C 2.458224 1.461070 0.000000 4 C 2.848447 2.496808 1.459294 0.000000 5 C 2.429427 2.822774 2.503322 1.458648 0.000000 6 C 1.447971 2.437289 2.862106 2.456941 1.354205 7 H 4.604012 3.444235 2.163451 2.797004 4.232966 8 H 1.090161 2.136957 3.458402 3.937639 3.391928 9 H 2.134650 1.089249 2.183214 3.470530 3.911961 10 C 3.695659 2.460001 1.371910 2.471849 3.770120 11 C 4.214590 3.760788 2.462171 1.370658 2.456718 12 H 3.432834 3.913260 3.476019 2.182135 1.090635 13 H 2.180712 3.397276 3.948778 3.456574 2.138360 14 H 4.860996 4.632044 3.451732 2.152460 2.710636 15 O 4.782476 4.138776 2.972271 2.601863 3.611327 16 H 4.925540 4.220337 2.780253 2.171475 3.457348 17 H 4.052227 2.705947 2.149553 3.463843 4.644759 18 S 4.805280 3.881213 2.890834 3.232234 4.359005 19 O 6.001826 4.915232 3.925964 4.444126 5.693115 6 7 8 9 10 6 C 0.000000 7 H 4.934589 0.000000 8 H 2.179447 5.556070 0.000000 9 H 3.437628 3.700550 2.491507 0.000000 10 C 4.228760 1.085078 4.592925 2.664114 0.000000 11 C 3.693433 2.705865 5.303411 4.633274 2.882053 12 H 2.135039 4.939863 4.304896 5.002384 4.641210 13 H 1.087664 6.016051 2.463469 4.306831 5.314693 14 H 4.053263 3.733846 5.923920 5.576332 3.949324 15 O 4.561334 2.878218 5.784448 4.785176 2.902248 16 H 4.615508 2.111341 6.008804 4.923335 2.681515 17 H 4.875259 1.792938 4.771008 2.453339 1.082598 18 S 5.014012 2.522453 5.700785 4.211115 2.350195 19 O 6.347694 2.809548 6.852330 5.013280 2.943473 11 12 13 14 15 11 C 0.000000 12 H 2.660432 0.000000 13 H 4.591137 2.495389 0.000000 14 H 1.083777 2.463204 4.775381 0.000000 15 O 2.075920 3.947141 5.466437 2.487650 0.000000 16 H 1.083959 3.719349 5.570507 1.811128 2.207361 17 H 3.962271 5.590277 5.935133 5.024344 3.732249 18 S 3.100975 4.962699 5.993248 3.794453 1.454081 19 O 4.144335 6.297453 7.358040 4.846022 2.598261 16 17 18 19 16 H 0.000000 17 H 3.710437 0.000000 18 S 2.984828 2.812951 0.000000 19 O 3.689147 3.061023 1.427887 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719852 -1.137860 -0.451755 2 6 0 1.567076 -1.555083 0.123666 3 6 0 0.585201 -0.607497 0.645900 4 6 0 0.884656 0.814669 0.514339 5 6 0 2.129252 1.198307 -0.142515 6 6 0 3.010330 0.273663 -0.592630 7 1 0 -1.246674 -0.472244 1.788906 8 1 0 3.459641 -1.846268 -0.825014 9 1 0 1.339508 -2.614520 0.234433 10 6 0 -0.630791 -1.046740 1.104774 11 6 0 -0.044673 1.763773 0.852354 12 1 0 2.325604 2.266074 -0.246454 13 1 0 3.947041 0.556275 -1.067728 14 1 0 0.063601 2.803685 0.566991 15 8 0 -1.458567 1.186465 -0.553726 16 1 0 -0.868563 1.589365 1.534816 17 1 0 -0.887808 -2.098211 1.124017 18 16 0 -1.984146 -0.168371 -0.604119 19 8 0 -3.255363 -0.650168 -0.167384 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118060 0.6907794 0.5919407 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 337.3182272297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\TS_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000716 -0.000213 -0.000451 Ang= -0.10 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) = -0.372756622636E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000090 -0.000000005 0.000001384 2 6 0.000001493 -0.000003116 -0.000004551 3 6 -0.000047529 0.000002444 -0.000016794 4 6 0.000017532 0.000022866 0.000023155 5 6 -0.000001485 -0.000006318 0.000001191 6 6 -0.000001430 -0.000001244 -0.000000363 7 1 -0.000008501 -0.000008740 -0.000033652 8 1 -0.000000381 0.000000057 0.000000045 9 1 -0.000000637 -0.000000046 -0.000000464 10 6 -0.000015004 0.000035791 -0.000018189 11 6 -0.000063477 -0.000000568 -0.000041857 12 1 0.000000579 -0.000000347 0.000000160 13 1 0.000000163 0.000000280 0.000000470 14 1 0.000028662 -0.000002217 -0.000007932 15 8 0.000006994 -0.000027099 0.000053060 16 1 0.000017001 0.000000548 0.000005896 17 1 -0.000020356 0.000028056 -0.000032079 18 16 0.000065051 -0.000041278 0.000069469 19 8 0.000021236 0.000000935 0.000001052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069469 RMS 0.000023379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000333653 RMS 0.000077168 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08079 0.00364 0.00739 0.00898 0.01117 Eigenvalues --- 0.01657 0.01719 0.02201 0.02281 0.02389 Eigenvalues --- 0.02639 0.02769 0.03046 0.03255 0.04343 Eigenvalues --- 0.04961 0.06455 0.07049 0.07881 0.08474 Eigenvalues --- 0.10278 0.10721 0.10945 0.11120 0.11210 Eigenvalues --- 0.11320 0.14193 0.14848 0.15031 0.16482 Eigenvalues --- 0.20048 0.23700 0.25810 0.26251 0.26370 Eigenvalues --- 0.26652 0.27395 0.27501 0.27967 0.28062 Eigenvalues --- 0.29218 0.40553 0.41601 0.42469 0.45493 Eigenvalues --- 0.49655 0.61900 0.63738 0.66937 0.70763 Eigenvalues --- 0.86655 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 A29 1 -0.72570 -0.29604 -0.25227 0.21627 -0.16438 D27 R7 R9 R6 D30 1 0.16141 0.15667 0.13975 -0.13676 0.13405 RFO step: Lambda0=7.514753867D-07 Lambda=-1.55290261D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00201090 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55922 0.00001 0.00000 -0.00004 -0.00004 2.55918 R2 2.73627 0.00002 0.00000 0.00006 0.00006 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76102 0.00000 0.00000 0.00005 0.00005 2.76107 R5 2.05838 0.00000 0.00000 0.00001 0.00001 2.05840 R6 2.75767 -0.00006 0.00000 0.00016 0.00016 2.75783 R7 2.59253 -0.00001 0.00000 -0.00010 -0.00010 2.59244 R8 2.75644 -0.00001 0.00000 0.00013 0.00013 2.75658 R9 2.59017 -0.00008 0.00000 -0.00029 -0.00029 2.58988 R10 2.55908 0.00001 0.00000 -0.00006 -0.00006 2.55901 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.05050 -0.00002 0.00000 0.00002 0.00002 2.05051 R14 2.04581 -0.00002 0.00000 0.00000 0.00000 2.04581 R15 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R16 3.92292 -0.00013 0.00000 0.00380 0.00380 3.92672 R17 2.04839 -0.00001 0.00000 -0.00009 -0.00009 2.04830 R18 2.74782 0.00000 0.00000 -0.00028 -0.00028 2.74753 R19 2.69831 -0.00002 0.00000 -0.00005 -0.00005 2.69827 A1 2.10880 0.00000 0.00000 -0.00002 -0.00002 2.10878 A2 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 A3 2.05332 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12245 -0.00002 0.00000 0.00001 0.00001 2.12246 A5 2.11846 0.00001 0.00000 0.00001 0.00001 2.11846 A6 2.04211 0.00001 0.00000 -0.00002 -0.00002 2.04209 A7 2.05097 0.00001 0.00000 0.00005 0.00005 2.05102 A8 2.10314 0.00006 0.00000 -0.00010 -0.00010 2.10305 A9 2.12241 -0.00008 0.00000 0.00005 0.00005 2.12246 A10 2.06236 0.00003 0.00000 -0.00014 -0.00014 2.06222 A11 2.11001 -0.00020 0.00000 0.00023 0.00023 2.11024 A12 2.10302 0.00016 0.00000 -0.00002 -0.00002 2.10300 A13 2.12380 -0.00003 0.00000 0.00006 0.00006 2.12386 A14 2.04207 0.00001 0.00000 -0.00004 -0.00004 2.04203 A15 2.11726 0.00001 0.00000 -0.00002 -0.00002 2.11724 A16 2.09757 0.00000 0.00000 0.00003 0.00003 2.09760 A17 2.05845 0.00000 0.00000 -0.00003 -0.00003 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A19 2.14654 0.00002 0.00000 0.00011 0.00011 2.14665 A20 2.12626 0.00001 0.00000 0.00015 0.00015 2.12640 A21 1.94794 -0.00001 0.00000 -0.00003 -0.00003 1.94791 A22 2.13146 0.00003 0.00000 -0.00044 -0.00044 2.13102 A23 1.67317 -0.00031 0.00000 -0.00010 -0.00010 1.67306 A24 2.16421 -0.00003 0.00000 0.00044 0.00044 2.16465 A25 1.72798 0.00025 0.00000 0.00249 0.00249 1.73048 A26 1.97806 0.00001 0.00000 0.00005 0.00005 1.97811 A27 1.43439 0.00001 0.00000 -0.00266 -0.00266 1.43173 A28 2.12795 -0.00033 0.00000 0.00039 0.00039 2.12833 A29 2.24667 0.00001 0.00000 0.00044 0.00044 2.24711 D1 -0.02013 -0.00002 0.00000 -0.00018 -0.00018 -0.02031 D2 -3.14135 -0.00003 0.00000 -0.00029 -0.00029 3.14155 D3 3.12233 0.00000 0.00000 -0.00005 -0.00005 3.12228 D4 0.00112 -0.00001 0.00000 -0.00016 -0.00016 0.00095 D5 0.00488 0.00001 0.00000 0.00002 0.00002 0.00491 D6 -3.13475 0.00002 0.00000 0.00010 0.00010 -3.13466 D7 -3.13755 -0.00001 0.00000 -0.00009 -0.00009 -3.13764 D8 0.00600 0.00000 0.00000 -0.00002 -0.00002 0.00598 D9 0.00997 -0.00001 0.00000 0.00020 0.00020 0.01017 D10 3.02967 -0.00006 0.00000 0.00028 0.00028 3.02995 D11 3.13203 0.00001 0.00000 0.00031 0.00031 3.13234 D12 -0.13145 -0.00005 0.00000 0.00038 0.00038 -0.13107 D13 0.01420 0.00003 0.00000 -0.00009 -0.00009 0.01411 D14 3.02263 0.00000 0.00000 0.00053 0.00053 3.02316 D15 -3.00407 0.00008 0.00000 -0.00015 -0.00015 -3.00422 D16 0.00435 0.00005 0.00000 0.00047 0.00047 0.00482 D17 2.77168 0.00005 0.00000 0.00068 0.00068 2.77237 D18 0.03383 -0.00001 0.00000 0.00001 0.00001 0.03384 D19 -0.49687 0.00000 0.00000 0.00076 0.00076 -0.49611 D20 3.04846 -0.00006 0.00000 0.00008 0.00008 3.04855 D21 -0.02963 -0.00004 0.00000 -0.00006 -0.00006 -0.02969 D22 3.12310 -0.00003 0.00000 -0.00013 -0.00013 3.12298 D23 -3.03861 0.00002 0.00000 -0.00070 -0.00070 -3.03931 D24 0.11412 0.00003 0.00000 -0.00076 -0.00076 0.11336 D25 -2.90399 0.00012 0.00000 -0.00118 -0.00118 -2.90517 D26 -1.08019 0.00022 0.00000 0.00165 0.00165 -1.07854 D27 0.39487 0.00003 0.00000 -0.00161 -0.00161 0.39325 D28 0.10134 0.00007 0.00000 -0.00056 -0.00056 0.10078 D29 1.92514 0.00018 0.00000 0.00227 0.00227 1.92742 D30 -2.88299 -0.00001 0.00000 -0.00099 -0.00099 -2.88398 D31 0.02044 0.00002 0.00000 0.00010 0.00010 0.02054 D32 -3.12319 0.00001 0.00000 0.00002 0.00002 -3.12317 D33 -3.13277 0.00000 0.00000 0.00017 0.00017 -3.13260 D34 0.00678 0.00000 0.00000 0.00009 0.00009 0.00688 D35 0.99081 -0.00003 0.00000 -0.00495 -0.00495 0.98587 D36 -3.13020 -0.00002 0.00000 -0.00485 -0.00485 -3.13505 D37 -1.16631 -0.00003 0.00000 -0.00531 -0.00531 -1.17163 D38 1.81833 -0.00002 0.00000 0.00557 0.00557 1.82390 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.011492 0.001800 NO RMS Displacement 0.002009 0.001200 NO Predicted change in Energy=-4.007696D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738064 -1.093062 -0.475864 2 6 0 1.592783 -1.541696 0.090772 3 6 0 0.595655 -0.622045 0.633706 4 6 0 0.871197 0.807518 0.532622 5 6 0 2.108828 1.225781 -0.116364 6 6 0 3.004869 0.325842 -0.586474 7 1 0 -1.237581 -0.541938 1.779765 8 1 0 3.489286 -1.780841 -0.864556 9 1 0 1.382847 -2.606915 0.178597 10 6 0 -0.612355 -1.091387 1.083626 11 6 0 -0.073065 1.733584 0.891867 12 1 0 2.287252 2.298659 -0.197567 13 1 0 3.936407 0.634159 -1.055738 14 1 0 0.018648 2.781140 0.629567 15 8 0 -1.481704 1.160522 -0.524158 16 1 0 -0.894007 1.531028 1.570022 17 1 0 -0.851806 -2.147164 1.080483 18 16 0 -1.980180 -0.202872 -0.605380 19 8 0 -3.242053 -0.719818 -0.182018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458235 1.461095 0.000000 4 C 2.848585 2.496943 1.459381 0.000000 5 C 2.429446 2.822789 2.503350 1.458718 0.000000 6 C 1.448002 2.437283 2.862105 2.457019 1.354172 7 H 4.604058 3.444296 2.163474 2.797024 4.233036 8 H 1.090163 2.136952 3.458424 3.937778 3.391936 9 H 2.134639 1.089256 2.183232 3.470659 3.911983 10 C 3.695581 2.459913 1.371859 2.471916 3.770157 11 C 4.214625 3.760886 2.462280 1.370506 2.456635 12 H 3.432849 3.913279 3.476065 2.182175 1.090640 13 H 2.180727 3.397264 3.948784 3.456653 2.138336 14 H 4.860724 4.631966 3.451757 2.152074 2.710057 15 O 4.784079 4.139154 2.972140 2.603371 3.614205 16 H 4.925793 4.220656 2.780558 2.171546 3.457469 17 H 4.052223 2.705944 2.149591 3.463963 4.644842 18 S 4.803232 3.878550 2.888939 3.232072 4.358919 19 O 5.998954 4.911775 3.924661 4.445479 5.693996 6 7 8 9 10 6 C 0.000000 7 H 4.934624 0.000000 8 H 2.179473 5.556130 0.000000 9 H 3.437638 3.700609 2.491516 0.000000 10 C 4.228721 1.085086 4.592844 2.663969 0.000000 11 C 3.693360 2.706005 5.303447 4.633397 2.882372 12 H 2.135001 4.939968 4.304890 5.002410 4.641291 13 H 1.087672 6.016097 2.463472 4.306833 5.314661 14 H 4.052747 3.734155 5.923631 5.576338 3.949785 15 O 4.563980 2.875070 5.786037 4.784673 2.900315 16 H 4.615645 2.111688 6.009068 4.923687 2.681971 17 H 4.875289 1.792922 4.771000 2.453251 1.082596 18 S 5.013044 2.520980 5.698440 4.207611 2.348009 19 O 6.346733 2.810364 6.848543 5.008081 2.941977 11 12 13 14 15 11 C 0.000000 12 H 2.660315 0.000000 13 H 4.591053 2.495341 0.000000 14 H 1.083783 2.462418 4.774789 0.000000 15 O 2.077930 3.950576 5.469512 2.491694 0.000000 16 H 1.083913 3.719413 5.570627 1.811125 2.206411 17 H 3.962603 5.590388 5.935164 5.024858 3.729937 18 S 3.103015 4.963360 5.992449 3.797991 1.453931 19 O 4.149083 6.299576 7.357100 4.852581 2.598377 16 17 18 19 16 H 0.000000 17 H 3.710867 0.000000 18 S 2.986395 2.809918 0.000000 19 O 3.694492 3.056879 1.427862 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718050 -1.140618 -0.450468 2 6 0 1.564735 -1.555399 0.125585 3 6 0 0.584255 -0.605694 0.646662 4 6 0 0.885583 0.815969 0.513000 5 6 0 2.130704 1.196837 -0.144626 6 6 0 3.010452 0.270331 -0.593414 7 1 0 -1.247482 -0.466257 1.789430 8 1 0 3.456817 -1.850574 -0.822814 9 1 0 1.335583 -2.614362 0.237679 10 6 0 -0.632128 -1.042719 1.106465 11 6 0 -0.041884 1.766919 0.850323 12 1 0 2.328485 2.264176 -0.250296 13 1 0 3.947506 0.550945 -1.069037 14 1 0 0.068783 2.806358 0.564130 15 8 0 -1.460334 1.187039 -0.553077 16 1 0 -0.866495 1.594817 1.532427 17 1 0 -0.890599 -2.093799 1.127380 18 16 0 -1.983325 -0.168642 -0.603330 19 8 0 -3.254416 -0.652888 -0.169021 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0108271 0.6910159 0.5919980 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 337.3181627485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\TS_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000777 -0.000016 0.000245 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372751819185E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001404 -0.000000181 -0.000004815 2 6 -0.000002375 0.000001185 0.000000781 3 6 0.000016456 0.000001270 -0.000011031 4 6 0.000016075 -0.000010421 0.000036302 5 6 -0.000000623 0.000001738 -0.000006404 6 6 -0.000000133 0.000000903 -0.000001136 7 1 0.000010016 0.000000043 0.000024795 8 1 0.000000424 0.000000139 0.000000332 9 1 0.000002837 -0.000000289 0.000005831 10 6 0.000000136 -0.000014815 0.000007984 11 6 0.000012176 0.000016049 0.000032146 12 1 0.000001551 0.000000153 0.000004386 13 1 0.000000585 -0.000000341 0.000000637 14 1 -0.000034092 -0.000003796 -0.000034059 15 8 0.000026247 0.000007899 -0.000028793 16 1 0.000010879 -0.000009476 0.000012059 17 1 0.000006316 -0.000013242 0.000004344 18 16 -0.000059743 0.000026898 -0.000059184 19 8 -0.000005329 -0.000003714 0.000015826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059743 RMS 0.000017398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000193439 RMS 0.000040436 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08937 0.00601 0.00754 0.00896 0.01117 Eigenvalues --- 0.01639 0.01943 0.02259 0.02277 0.02430 Eigenvalues --- 0.02562 0.02782 0.03044 0.03265 0.04339 Eigenvalues --- 0.04960 0.06455 0.07054 0.07897 0.08477 Eigenvalues --- 0.10280 0.10721 0.10945 0.11126 0.11211 Eigenvalues --- 0.11339 0.14193 0.14848 0.15032 0.16482 Eigenvalues --- 0.20056 0.23846 0.25833 0.26252 0.26373 Eigenvalues --- 0.26662 0.27399 0.27501 0.27969 0.28062 Eigenvalues --- 0.29305 0.40557 0.41601 0.42507 0.45496 Eigenvalues --- 0.49667 0.61978 0.63738 0.66940 0.70771 Eigenvalues --- 0.86946 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.73600 -0.28171 -0.23795 0.21454 0.17335 A29 R7 R9 D30 R6 1 -0.15905 0.15499 0.13902 0.13897 -0.13591 RFO step: Lambda0=1.582835499D-07 Lambda=-6.97571165D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106640 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 0.00000 0.00000 2.55918 R2 2.73633 -0.00001 0.00000 -0.00001 -0.00001 2.73632 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76107 0.00000 0.00000 0.00002 0.00002 2.76109 R5 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 0.00003 0.00000 0.00000 0.00000 2.75783 R7 2.59244 0.00001 0.00000 0.00000 0.00000 2.59243 R8 2.75658 0.00001 0.00000 -0.00002 -0.00002 2.75656 R9 2.58988 0.00004 0.00000 0.00007 0.00007 2.58995 R10 2.55901 0.00000 0.00000 0.00001 0.00001 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05051 0.00001 0.00000 -0.00002 -0.00002 2.05050 R14 2.04581 0.00001 0.00000 0.00000 0.00000 2.04581 R15 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04805 R16 3.92672 0.00007 0.00000 -0.00098 -0.00098 3.92574 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.74753 0.00000 0.00000 0.00002 0.00002 2.74755 R19 2.69827 0.00001 0.00000 0.00002 0.00002 2.69829 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12246 0.00001 0.00000 0.00002 0.00002 2.12248 A5 2.11846 -0.00001 0.00000 -0.00001 -0.00001 2.11845 A6 2.04209 -0.00001 0.00000 -0.00002 -0.00002 2.04208 A7 2.05102 0.00000 0.00000 -0.00004 -0.00004 2.05098 A8 2.10305 -0.00003 0.00000 -0.00002 -0.00002 2.10302 A9 2.12246 0.00004 0.00000 0.00006 0.00006 2.12252 A10 2.06222 -0.00002 0.00000 0.00003 0.00003 2.06225 A11 2.11024 0.00009 0.00000 -0.00009 -0.00009 2.11015 A12 2.10300 -0.00008 0.00000 -0.00001 -0.00001 2.10299 A13 2.12386 0.00001 0.00000 0.00000 0.00000 2.12386 A14 2.04203 -0.00001 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 -0.00001 0.00000 0.00001 0.00001 2.11724 A16 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A19 2.14665 -0.00001 0.00000 -0.00003 -0.00003 2.14662 A20 2.12640 -0.00001 0.00000 -0.00004 -0.00004 2.12636 A21 1.94791 0.00001 0.00000 0.00005 0.00005 1.94796 A22 2.13102 -0.00001 0.00000 0.00019 0.00019 2.13121 A23 1.67306 0.00016 0.00000 -0.00004 -0.00004 1.67302 A24 2.16465 0.00000 0.00000 -0.00027 -0.00027 2.16438 A25 1.73048 -0.00015 0.00000 -0.00155 -0.00155 1.72893 A26 1.97811 0.00000 0.00000 0.00012 0.00012 1.97823 A27 1.43173 0.00000 0.00000 0.00127 0.00127 1.43301 A28 2.12833 0.00019 0.00000 -0.00008 -0.00008 2.12826 A29 2.24711 -0.00001 0.00000 -0.00019 -0.00019 2.24692 D1 -0.02031 0.00001 0.00000 0.00018 0.00018 -0.02014 D2 3.14155 0.00002 0.00000 0.00029 0.00029 -3.14134 D3 3.12228 0.00000 0.00000 0.00006 0.00006 3.12233 D4 0.00095 0.00001 0.00000 0.00017 0.00017 0.00113 D5 0.00491 -0.00001 0.00000 -0.00005 -0.00005 0.00486 D6 -3.13466 -0.00001 0.00000 -0.00013 -0.00013 -3.13479 D7 -3.13764 0.00000 0.00000 0.00006 0.00006 -3.13758 D8 0.00598 0.00000 0.00000 -0.00002 -0.00002 0.00596 D9 0.01017 0.00000 0.00000 -0.00015 -0.00015 0.01002 D10 3.02995 0.00003 0.00000 -0.00018 -0.00018 3.02977 D11 3.13234 -0.00001 0.00000 -0.00026 -0.00026 3.13208 D12 -0.13107 0.00002 0.00000 -0.00029 -0.00029 -0.13136 D13 0.01411 -0.00001 0.00000 0.00001 0.00001 0.01412 D14 3.02316 -0.00001 0.00000 -0.00064 -0.00064 3.02252 D15 -3.00422 -0.00003 0.00000 0.00005 0.00005 -3.00418 D16 0.00482 -0.00003 0.00000 -0.00060 -0.00060 0.00422 D17 2.77237 -0.00003 0.00000 -0.00027 -0.00027 2.77210 D18 0.03384 0.00000 0.00000 -0.00023 -0.00023 0.03361 D19 -0.49611 -0.00001 0.00000 -0.00031 -0.00031 -0.49642 D20 3.04855 0.00002 0.00000 -0.00026 -0.00026 3.04828 D21 -0.02969 0.00002 0.00000 0.00011 0.00011 -0.02958 D22 3.12298 0.00001 0.00000 0.00020 0.00020 3.12318 D23 -3.03931 0.00000 0.00000 0.00076 0.00076 -3.03854 D24 0.11336 0.00000 0.00000 0.00085 0.00085 0.11421 D25 -2.90517 -0.00003 0.00000 0.00147 0.00147 -2.90370 D26 -1.07854 -0.00010 0.00000 -0.00039 -0.00039 -1.07893 D27 0.39325 0.00001 0.00000 0.00111 0.00111 0.39437 D28 0.10078 -0.00002 0.00000 0.00081 0.00081 0.10159 D29 1.92742 -0.00010 0.00000 -0.00105 -0.00105 1.92637 D30 -2.88398 0.00001 0.00000 0.00045 0.00045 -2.88352 D31 0.02054 -0.00001 0.00000 -0.00010 -0.00010 0.02044 D32 -3.12317 0.00000 0.00000 -0.00001 -0.00001 -3.12318 D33 -3.13260 0.00000 0.00000 -0.00019 -0.00019 -3.13280 D34 0.00688 0.00000 0.00000 -0.00010 -0.00010 0.00677 D35 0.98587 0.00002 0.00000 0.00275 0.00275 0.98862 D36 -3.13505 0.00001 0.00000 0.00257 0.00257 -3.13248 D37 -1.17163 0.00003 0.00000 0.00297 0.00297 -1.16865 D38 1.82390 -0.00003 0.00000 -0.00362 -0.00362 1.82028 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.005362 0.001800 NO RMS Displacement 0.001067 0.001200 YES Predicted change in Energy=-2.696444D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738272 -1.092964 -0.475874 2 6 0 1.593091 -1.541777 0.090820 3 6 0 0.595812 -0.622302 0.633797 4 6 0 0.871229 0.807293 0.532842 5 6 0 2.108831 1.225763 -0.116046 6 6 0 3.004941 0.325976 -0.586322 7 1 0 -1.237378 -0.542683 1.779912 8 1 0 3.489566 -1.780623 -0.864636 9 1 0 1.383387 -2.607031 0.178762 10 6 0 -0.612164 -1.091866 1.083566 11 6 0 -0.073506 1.733175 0.891452 12 1 0 2.287212 2.298669 -0.196957 13 1 0 3.936459 0.634439 -1.055525 14 1 0 0.017311 2.780554 0.628146 15 8 0 -1.480341 1.160387 -0.525720 16 1 0 -0.894202 1.530451 1.569857 17 1 0 -0.851510 -2.147665 1.080061 18 16 0 -1.980963 -0.202316 -0.605512 19 8 0 -3.242963 -0.716980 -0.179714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848567 2.496918 1.459379 0.000000 5 C 2.429437 2.822775 2.503364 1.458709 0.000000 6 C 1.447999 2.437282 2.862136 2.457015 1.354175 7 H 4.604039 3.444238 2.163447 2.797113 4.233104 8 H 1.090162 2.136951 3.458441 3.937758 3.391927 9 H 2.134634 1.089255 2.183227 3.470632 3.911968 10 C 3.695576 2.459901 1.371857 2.471954 3.770184 11 C 4.214587 3.760834 2.462244 1.370542 2.456647 12 H 3.432845 3.913265 3.476068 2.182158 1.090639 13 H 2.180726 3.397263 3.948813 3.456649 2.138342 14 H 4.860723 4.631884 3.451684 2.152212 2.710286 15 O 4.782967 4.138574 2.972014 2.602904 3.613068 16 H 4.925666 4.220516 2.780413 2.171429 3.457356 17 H 4.052143 2.705877 2.149564 3.463965 4.644815 18 S 4.804295 3.879806 2.889991 3.232671 4.359519 19 O 6.000354 4.913338 3.925170 4.444966 5.693856 6 7 8 9 10 6 C 0.000000 7 H 4.934663 0.000000 8 H 2.179468 5.556089 0.000000 9 H 3.437634 3.700489 2.491510 0.000000 10 C 4.228741 1.085076 4.592828 2.663948 0.000000 11 C 3.693354 2.706195 5.303405 4.633342 2.882346 12 H 2.135008 4.940043 4.304889 5.002395 4.641319 13 H 1.087670 6.016137 2.463469 4.306828 5.314678 14 H 4.052878 3.734262 5.923621 5.576216 3.949592 15 O 4.562638 2.876703 5.784840 4.784419 2.901064 16 H 4.615537 2.111818 6.008942 4.923547 2.681896 17 H 4.875238 1.792945 4.770901 2.453185 1.082594 18 S 5.013851 2.521709 5.699551 4.209108 2.349020 19 O 6.347392 2.809428 6.850357 5.010380 2.942366 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591052 2.495359 0.000000 14 H 1.083780 2.462814 4.774963 0.000000 15 O 2.077414 3.949459 5.468000 2.489841 0.000000 16 H 1.083915 3.719298 5.570525 1.811197 2.207250 17 H 3.962548 5.590369 5.935105 5.024582 3.730572 18 S 3.102487 4.963785 5.993209 3.796383 1.453942 19 O 4.146820 6.298989 7.357817 4.849203 2.598281 16 17 18 19 16 H 0.000000 17 H 3.710830 0.000000 18 S 2.985928 2.810908 0.000000 19 O 3.691697 3.058258 1.427875 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718743 -1.139534 -0.451113 2 6 0 1.565622 -1.555282 0.124631 3 6 0 0.584629 -0.606440 0.646335 4 6 0 0.885360 0.815454 0.513801 5 6 0 2.130374 1.197405 -0.143379 6 6 0 3.010542 0.271653 -0.592908 7 1 0 -1.247203 -0.468896 1.789129 8 1 0 3.457851 -1.848867 -0.823966 9 1 0 1.337052 -2.614436 0.236098 10 6 0 -0.631611 -1.044419 1.105601 11 6 0 -0.042930 1.765668 0.851077 12 1 0 2.327759 2.264919 -0.248008 13 1 0 3.947517 0.553059 -1.068211 14 1 0 0.066507 2.805157 0.564605 15 8 0 -1.459271 1.186489 -0.553977 16 1 0 -0.867290 1.592650 1.533257 17 1 0 -0.889622 -2.095632 1.125413 18 16 0 -1.983934 -0.168574 -0.603788 19 8 0 -3.254979 -0.651212 -0.167521 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113692 0.6908594 0.5919458 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 337.3165805211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\TS_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000311 0.000004 -0.000075 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778310839E-02 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001328 0.000001929 -0.000000602 2 6 -0.000001775 0.000000301 0.000001106 3 6 0.000003697 0.000002881 -0.000003198 4 6 0.000009305 -0.000009291 0.000000053 5 6 -0.000002932 0.000000878 0.000002747 6 6 0.000000711 -0.000002795 -0.000000654 7 1 0.000000534 -0.000000789 -0.000000853 8 1 -0.000000044 0.000000009 -0.000000009 9 1 0.000000003 0.000000040 -0.000000086 10 6 -0.000006496 0.000003293 -0.000001076 11 6 -0.000017537 0.000001030 -0.000013600 12 1 0.000000093 -0.000000062 0.000000060 13 1 -0.000000072 0.000000001 0.000000006 14 1 0.000002334 0.000001610 0.000002475 15 8 0.000007524 0.000012269 0.000006865 16 1 0.000001380 -0.000000280 0.000003282 17 1 -0.000000267 0.000000985 -0.000000817 18 16 0.000001679 -0.000011836 0.000003631 19 8 0.000000534 -0.000000173 0.000000670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017537 RMS 0.000004646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000022644 RMS 0.000004731 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08587 0.00553 0.00739 0.00885 0.01115 Eigenvalues --- 0.01655 0.01874 0.02241 0.02279 0.02429 Eigenvalues --- 0.02590 0.02775 0.03045 0.03252 0.04319 Eigenvalues --- 0.04960 0.06451 0.07044 0.07894 0.08478 Eigenvalues --- 0.10282 0.10722 0.10946 0.11134 0.11211 Eigenvalues --- 0.11404 0.14193 0.14848 0.15032 0.16482 Eigenvalues --- 0.20066 0.23856 0.25834 0.26252 0.26373 Eigenvalues --- 0.26662 0.27399 0.27501 0.27972 0.28062 Eigenvalues --- 0.29290 0.40557 0.41604 0.42512 0.45495 Eigenvalues --- 0.49680 0.62012 0.63738 0.66944 0.70775 Eigenvalues --- 0.87154 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 A29 1 -0.72561 -0.28884 -0.24546 0.21521 -0.16514 D27 R7 R9 R6 D30 1 0.16372 0.15512 0.13819 -0.13523 0.13039 RFO step: Lambda0=7.632011391D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007746 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00001 0.00001 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75784 R7 2.59243 0.00000 0.00000 -0.00002 -0.00002 2.59241 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58995 0.00001 0.00000 -0.00001 -0.00001 2.58994 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92574 -0.00001 0.00000 0.00019 0.00019 3.92593 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74754 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00001 0.00000 0.00000 0.00000 2.10302 A9 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10298 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A20 2.12636 0.00000 0.00000 0.00001 0.00001 2.12638 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.13121 0.00000 0.00000 0.00000 0.00000 2.13121 A23 1.67302 -0.00001 0.00000 0.00005 0.00005 1.67307 A24 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A25 1.72893 0.00001 0.00000 0.00006 0.00006 1.72899 A26 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A27 1.43301 0.00000 0.00000 -0.00009 -0.00009 1.43291 A28 2.12826 -0.00002 0.00000 0.00000 0.00000 2.12825 A29 2.24692 0.00000 0.00000 0.00004 0.00004 2.24696 D1 -0.02014 0.00000 0.00000 0.00001 0.00001 -0.02013 D2 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D3 3.12233 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00486 0.00000 0.00000 -0.00001 -0.00001 0.00485 D6 -3.13479 0.00000 0.00000 -0.00001 -0.00001 -3.13480 D7 -3.13758 0.00000 0.00000 -0.00001 -0.00001 -3.13759 D8 0.00596 0.00000 0.00000 -0.00001 -0.00001 0.00595 D9 0.01002 0.00000 0.00000 0.00001 0.00001 0.01004 D10 3.02977 0.00000 0.00000 0.00005 0.00005 3.02981 D11 3.13208 0.00000 0.00000 0.00002 0.00002 3.13210 D12 -0.13136 0.00000 0.00000 0.00005 0.00005 -0.13131 D13 0.01412 0.00000 0.00000 -0.00003 -0.00003 0.01409 D14 3.02252 0.00000 0.00000 -0.00002 -0.00002 3.02250 D15 -3.00418 0.00000 0.00000 -0.00006 -0.00006 -3.00424 D16 0.00422 0.00000 0.00000 -0.00005 -0.00005 0.00417 D17 2.77210 0.00000 0.00000 0.00012 0.00012 2.77222 D18 0.03361 0.00000 0.00000 -0.00003 -0.00003 0.03359 D19 -0.49642 0.00000 0.00000 0.00015 0.00015 -0.49626 D20 3.04828 0.00000 0.00000 0.00000 0.00000 3.04829 D21 -0.02958 0.00000 0.00000 0.00003 0.00003 -0.02955 D22 3.12318 0.00000 0.00000 0.00002 0.00002 3.12320 D23 -3.03854 0.00000 0.00000 0.00001 0.00001 -3.03853 D24 0.11421 0.00000 0.00000 0.00001 0.00001 0.11422 D25 -2.90370 0.00000 0.00000 -0.00006 -0.00006 -2.90376 D26 -1.07893 0.00001 0.00000 0.00005 0.00005 -1.07888 D27 0.39437 0.00000 0.00000 -0.00003 -0.00003 0.39433 D28 0.10159 0.00000 0.00000 -0.00005 -0.00005 0.10155 D29 1.92637 0.00001 0.00000 0.00006 0.00006 1.92643 D30 -2.88352 0.00000 0.00000 -0.00002 -0.00002 -2.88355 D31 0.02044 0.00000 0.00000 -0.00001 -0.00001 0.02043 D32 -3.12318 0.00000 0.00000 0.00000 0.00000 -3.12318 D33 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D34 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D35 0.98862 0.00000 0.00000 -0.00021 -0.00021 0.98840 D36 -3.13248 0.00000 0.00000 -0.00019 -0.00019 -3.13267 D37 -1.16865 0.00000 0.00000 -0.00020 -0.00020 -1.16886 D38 1.82028 0.00000 0.00000 0.00018 0.00018 1.82046 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000401 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy= 1.276952D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,17) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0774 -DE/DX = 0.0 ! ! R17 R(11,16) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,18) 1.4539 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4943 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1584 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9028 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9921 -DE/DX = 0.0 ! ! A20 A(3,10,17) 121.8316 -DE/DX = 0.0 ! ! A21 A(7,10,17) 111.61 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1094 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8569 -DE/DX = 0.0 ! ! A24 A(4,11,16) 124.0099 -DE/DX = 0.0 ! ! A25 A(14,11,15) 99.0602 -DE/DX = 0.0 ! ! A26 A(14,11,16) 113.3443 -DE/DX = 0.0 ! ! A27 A(15,11,16) 82.1053 -DE/DX = 0.0 ! ! A28 A(11,15,18) 121.9402 -DE/DX = 0.0 ! ! A29 A(15,18,19) 128.7393 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1537 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9857 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8965 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2783 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6102 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.77 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3415 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5741 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5927 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.455 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5264 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8091 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1776 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1267 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2418 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8296 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 1.9259 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4426 -DE/DX = 0.0 ! ! D20 D(4,3,10,17) 174.6537 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6947 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.945 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0958 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5439 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3698 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -61.8179 -DE/DX = 0.0 ! ! D27 D(3,4,11,16) 22.5955 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.821 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 110.3728 -DE/DX = 0.0 ! ! D30 D(5,4,11,16) -165.2138 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1712 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9449 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4959 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.388 -DE/DX = 0.0 ! ! D35 D(4,11,15,18) 56.6435 -DE/DX = 0.0 ! ! D36 D(14,11,15,18) -179.478 -DE/DX = 0.0 ! ! D37 D(16,11,15,18) -66.959 -DE/DX = 0.0 ! ! D38 D(11,15,18,19) 104.2945 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738272 -1.092964 -0.475874 2 6 0 1.593091 -1.541777 0.090820 3 6 0 0.595812 -0.622302 0.633797 4 6 0 0.871229 0.807293 0.532842 5 6 0 2.108831 1.225763 -0.116046 6 6 0 3.004941 0.325976 -0.586322 7 1 0 -1.237378 -0.542683 1.779912 8 1 0 3.489566 -1.780623 -0.864636 9 1 0 1.383387 -2.607031 0.178762 10 6 0 -0.612164 -1.091866 1.083566 11 6 0 -0.073506 1.733175 0.891452 12 1 0 2.287212 2.298669 -0.196957 13 1 0 3.936459 0.634439 -1.055525 14 1 0 0.017311 2.780554 0.628146 15 8 0 -1.480341 1.160387 -0.525720 16 1 0 -0.894202 1.530451 1.569857 17 1 0 -0.851510 -2.147665 1.080061 18 16 0 -1.980963 -0.202316 -0.605512 19 8 0 -3.242963 -0.716980 -0.179714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848567 2.496918 1.459379 0.000000 5 C 2.429437 2.822775 2.503364 1.458709 0.000000 6 C 1.447999 2.437282 2.862136 2.457015 1.354175 7 H 4.604039 3.444238 2.163447 2.797113 4.233104 8 H 1.090162 2.136951 3.458441 3.937758 3.391927 9 H 2.134634 1.089255 2.183227 3.470632 3.911968 10 C 3.695576 2.459901 1.371857 2.471954 3.770184 11 C 4.214587 3.760834 2.462244 1.370542 2.456647 12 H 3.432845 3.913265 3.476068 2.182158 1.090639 13 H 2.180726 3.397263 3.948813 3.456649 2.138342 14 H 4.860723 4.631884 3.451684 2.152212 2.710286 15 O 4.782967 4.138574 2.972014 2.602904 3.613068 16 H 4.925666 4.220516 2.780413 2.171429 3.457356 17 H 4.052143 2.705877 2.149564 3.463965 4.644815 18 S 4.804295 3.879806 2.889991 3.232671 4.359519 19 O 6.000354 4.913338 3.925170 4.444966 5.693856 6 7 8 9 10 6 C 0.000000 7 H 4.934663 0.000000 8 H 2.179468 5.556089 0.000000 9 H 3.437634 3.700489 2.491510 0.000000 10 C 4.228741 1.085076 4.592828 2.663948 0.000000 11 C 3.693354 2.706195 5.303405 4.633342 2.882346 12 H 2.135008 4.940043 4.304889 5.002395 4.641319 13 H 1.087670 6.016137 2.463469 4.306828 5.314678 14 H 4.052878 3.734262 5.923621 5.576216 3.949592 15 O 4.562638 2.876703 5.784840 4.784419 2.901064 16 H 4.615537 2.111818 6.008942 4.923547 2.681896 17 H 4.875238 1.792945 4.770901 2.453185 1.082594 18 S 5.013851 2.521709 5.699551 4.209108 2.349020 19 O 6.347392 2.809428 6.850357 5.010380 2.942366 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591052 2.495359 0.000000 14 H 1.083780 2.462814 4.774963 0.000000 15 O 2.077414 3.949459 5.468000 2.489841 0.000000 16 H 1.083915 3.719298 5.570525 1.811197 2.207250 17 H 3.962548 5.590369 5.935105 5.024582 3.730572 18 S 3.102487 4.963785 5.993209 3.796383 1.453942 19 O 4.146820 6.298989 7.357817 4.849203 2.598281 16 17 18 19 16 H 0.000000 17 H 3.710830 0.000000 18 S 2.985928 2.810908 0.000000 19 O 3.691697 3.058258 1.427875 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718743 -1.139534 -0.451113 2 6 0 1.565622 -1.555282 0.124631 3 6 0 0.584629 -0.606440 0.646335 4 6 0 0.885360 0.815454 0.513801 5 6 0 2.130374 1.197405 -0.143379 6 6 0 3.010542 0.271653 -0.592908 7 1 0 -1.247203 -0.468896 1.789129 8 1 0 3.457851 -1.848867 -0.823966 9 1 0 1.337052 -2.614436 0.236098 10 6 0 -0.631611 -1.044419 1.105601 11 6 0 -0.042930 1.765668 0.851077 12 1 0 2.327759 2.264919 -0.248008 13 1 0 3.947517 0.553059 -1.068211 14 1 0 0.066507 2.805157 0.564605 15 8 0 -1.459271 1.186489 -0.553977 16 1 0 -0.867290 1.592650 1.533257 17 1 0 -0.889622 -2.095632 1.125413 18 16 0 -1.983934 -0.168574 -0.603788 19 8 0 -3.254979 -0.651212 -0.167521 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113692 0.6908594 0.5919458 ********************************************************************** 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 -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055096 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259802 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795478 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142569 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069769 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821416 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858728 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543474 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089124 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856679 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852235 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638809 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852408 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823307 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801845 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.633190 Mulliken charges: 1 1 C -0.055096 2 C -0.259802 3 C 0.204522 4 C -0.142569 5 C -0.069769 6 C -0.221147 7 H 0.178584 8 H 0.141272 9 H 0.160587 10 C -0.543474 11 C -0.089124 12 H 0.143321 13 H 0.154487 14 H 0.147765 15 O -0.638809 16 H 0.147592 17 H 0.176693 18 S 1.198155 19 O -0.633190 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086176 2 C -0.099214 3 C 0.204522 4 C -0.142569 5 C 0.073552 6 C -0.066660 10 C -0.188196 11 C 0.206233 15 O -0.638809 18 S 1.198155 19 O -0.633190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373165805211D+02 E-N=-6.031499508531D+02 KE=-3.430472319568D+01 1|1| IMPERIAL COLLEGE-CHWS-103|FTS|RPM6|ZDO|C8H8O2S1|LO915|14-Mar-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||TS_exo||0,1|C,2.7382724426,-1.0929640361,-0.4758736966|C,1 .5930907998,-1.5417773066,0.0908198894|C,0.5958122496,-0.622301751,0.6 337965028|C,0.8712291559,0.8072927522,0.5328423277|C,2.1088309888,1.22 57625499,-0.1160462678|C,3.0049411659,0.3259756978,-0.5863222458|H,-1. 2373776597,-0.5426834151,1.7799118536|H,3.4895656108,-1.7806232968,-0. 8646358948|H,1.3833865039,-2.6070314693,0.1787618802|C,-0.6121643504,- 1.0918659217,1.083565873|C,-0.0735062097,1.733175493,0.8914520536|H,2. 2872116107,2.2986686141,-0.1969566592|H,3.9364585828,0.6344389667,-1.0 555246114|H,0.0173112624,2.7805536662,0.6281457739|O,-1.4803408245,1.1 603865377,-0.5257202573|H,-0.8942015979,1.5304505636,1.5698573529|H,-0 .8515096664,-2.1476653243,1.0800607948|S,-1.9809633115,-0.2023161691,- 0.6055124416|O,-3.2429627529,-0.716980151,-0.1797142273||Version=EM64W -G09RevD.01|State=1-A|HF=-0.0037278|RMSD=4.534e-009|RMSF=4.646e-006|Di pole=1.1055376,0.2426007,-0.1449905|PG=C01 [X(C8H8O2S1)]||@ SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 14 11:20:49 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\TS_exo.chk" ------ TS_exo ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7382724426,-1.0929640361,-0.4758736966 C,0,1.5930907998,-1.5417773066,0.0908198894 C,0,0.5958122496,-0.622301751,0.6337965028 C,0,0.8712291559,0.8072927522,0.5328423277 C,0,2.1088309888,1.2257625499,-0.1160462678 C,0,3.0049411659,0.3259756978,-0.5863222458 H,0,-1.2373776597,-0.5426834151,1.7799118536 H,0,3.4895656108,-1.7806232968,-0.8646358948 H,0,1.3833865039,-2.6070314693,0.1787618802 C,0,-0.6121643504,-1.0918659217,1.083565873 C,0,-0.0735062097,1.733175493,0.8914520536 H,0,2.2872116107,2.2986686141,-0.1969566592 H,0,3.9364585828,0.6344389667,-1.0555246114 H,0,0.0173112624,2.7805536662,0.6281457739 O,0,-1.4803408245,1.1603865377,-0.5257202573 H,0,-0.8942015979,1.5304505636,1.5698573529 H,0,-0.8515096664,-2.1476653243,1.0800607948 S,0,-1.9809633115,-0.2023161691,-0.6055124416 O,0,-3.2429627529,-0.716980151,-0.1797142273 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0774 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8243 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5296 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6461 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6094 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3785 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0024 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5123 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4943 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6114 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1584 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9028 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4923 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9992 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1829 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9394 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8776 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9921 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 121.8316 calculate D2E/DX2 analytically ! ! A21 A(7,10,17) 111.61 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1094 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 95.8569 calculate D2E/DX2 analytically ! ! A24 A(4,11,16) 124.0099 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 99.0602 calculate D2E/DX2 analytically ! ! A26 A(14,11,16) 113.3443 calculate D2E/DX2 analytically ! ! A27 A(15,11,16) 82.1053 calculate D2E/DX2 analytically ! ! A28 A(11,15,18) 121.9402 calculate D2E/DX2 analytically ! ! A29 A(15,18,19) 128.7393 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1537 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9857 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8965 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0645 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2783 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6102 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.77 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3415 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5741 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.5927 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.455 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5264 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8091 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1776 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1267 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2418 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.8296 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 1.9259 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.4426 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,17) 174.6537 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6947 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.945 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.0958 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.5439 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.3698 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -61.8179 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,16) 22.5955 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.821 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 110.3728 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,16) -165.2138 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1712 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9449 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4959 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.388 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,18) 56.6435 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,18) -179.478 calculate D2E/DX2 analytically ! ! D37 D(16,11,15,18) -66.959 calculate D2E/DX2 analytically ! ! D38 D(11,15,18,19) 104.2945 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738272 -1.092964 -0.475874 2 6 0 1.593091 -1.541777 0.090820 3 6 0 0.595812 -0.622302 0.633797 4 6 0 0.871229 0.807293 0.532842 5 6 0 2.108831 1.225763 -0.116046 6 6 0 3.004941 0.325976 -0.586322 7 1 0 -1.237378 -0.542683 1.779912 8 1 0 3.489566 -1.780623 -0.864636 9 1 0 1.383387 -2.607031 0.178762 10 6 0 -0.612164 -1.091866 1.083566 11 6 0 -0.073506 1.733175 0.891452 12 1 0 2.287212 2.298669 -0.196957 13 1 0 3.936459 0.634439 -1.055525 14 1 0 0.017311 2.780554 0.628146 15 8 0 -1.480341 1.160387 -0.525720 16 1 0 -0.894202 1.530451 1.569857 17 1 0 -0.851510 -2.147665 1.080061 18 16 0 -1.980963 -0.202316 -0.605512 19 8 0 -3.242963 -0.716980 -0.179714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848567 2.496918 1.459379 0.000000 5 C 2.429437 2.822775 2.503364 1.458709 0.000000 6 C 1.447999 2.437282 2.862136 2.457015 1.354175 7 H 4.604039 3.444238 2.163447 2.797113 4.233104 8 H 1.090162 2.136951 3.458441 3.937758 3.391927 9 H 2.134634 1.089255 2.183227 3.470632 3.911968 10 C 3.695576 2.459901 1.371857 2.471954 3.770184 11 C 4.214587 3.760834 2.462244 1.370542 2.456647 12 H 3.432845 3.913265 3.476068 2.182158 1.090639 13 H 2.180726 3.397263 3.948813 3.456649 2.138342 14 H 4.860723 4.631884 3.451684 2.152212 2.710286 15 O 4.782967 4.138574 2.972014 2.602904 3.613068 16 H 4.925666 4.220516 2.780413 2.171429 3.457356 17 H 4.052143 2.705877 2.149564 3.463965 4.644815 18 S 4.804295 3.879806 2.889991 3.232671 4.359519 19 O 6.000354 4.913338 3.925170 4.444966 5.693856 6 7 8 9 10 6 C 0.000000 7 H 4.934663 0.000000 8 H 2.179468 5.556089 0.000000 9 H 3.437634 3.700489 2.491510 0.000000 10 C 4.228741 1.085076 4.592828 2.663948 0.000000 11 C 3.693354 2.706195 5.303405 4.633342 2.882346 12 H 2.135008 4.940043 4.304889 5.002395 4.641319 13 H 1.087670 6.016137 2.463469 4.306828 5.314678 14 H 4.052878 3.734262 5.923621 5.576216 3.949592 15 O 4.562638 2.876703 5.784840 4.784419 2.901064 16 H 4.615537 2.111818 6.008942 4.923547 2.681896 17 H 4.875238 1.792945 4.770901 2.453185 1.082594 18 S 5.013851 2.521709 5.699551 4.209108 2.349020 19 O 6.347392 2.809428 6.850357 5.010380 2.942366 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591052 2.495359 0.000000 14 H 1.083780 2.462814 4.774963 0.000000 15 O 2.077414 3.949459 5.468000 2.489841 0.000000 16 H 1.083915 3.719298 5.570525 1.811197 2.207250 17 H 3.962548 5.590369 5.935105 5.024582 3.730572 18 S 3.102487 4.963785 5.993209 3.796383 1.453942 19 O 4.146820 6.298989 7.357817 4.849203 2.598281 16 17 18 19 16 H 0.000000 17 H 3.710830 0.000000 18 S 2.985928 2.810908 0.000000 19 O 3.691697 3.058258 1.427875 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718743 -1.139534 -0.451113 2 6 0 1.565622 -1.555282 0.124631 3 6 0 0.584629 -0.606440 0.646335 4 6 0 0.885360 0.815454 0.513801 5 6 0 2.130374 1.197405 -0.143379 6 6 0 3.010542 0.271653 -0.592908 7 1 0 -1.247203 -0.468896 1.789129 8 1 0 3.457851 -1.848867 -0.823966 9 1 0 1.337052 -2.614436 0.236098 10 6 0 -0.631611 -1.044419 1.105601 11 6 0 -0.042930 1.765668 0.851077 12 1 0 2.327759 2.264919 -0.248008 13 1 0 3.947517 0.553059 -1.068211 14 1 0 0.066507 2.805157 0.564605 15 8 0 -1.459271 1.186489 -0.553977 16 1 0 -0.867290 1.592650 1.533257 17 1 0 -0.889622 -2.095632 1.125413 18 16 0 -1.983934 -0.168574 -0.603788 19 8 0 -3.254979 -0.651212 -0.167521 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113692 0.6908594 0.5919458 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 337.3165805211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\TS_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778310788E-02 A.U. after 2 cycles NFock= 1 Conv=0.38D-09 -V/T= 0.9999 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=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055096 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259802 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795478 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142569 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069769 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821416 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858728 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543474 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089124 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856679 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852235 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638809 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852408 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823307 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801845 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.633190 Mulliken charges: 1 1 C -0.055096 2 C -0.259802 3 C 0.204522 4 C -0.142569 5 C -0.069769 6 C -0.221147 7 H 0.178584 8 H 0.141272 9 H 0.160587 10 C -0.543474 11 C -0.089124 12 H 0.143321 13 H 0.154487 14 H 0.147765 15 O -0.638809 16 H 0.147592 17 H 0.176693 18 S 1.198155 19 O -0.633190 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086176 2 C -0.099214 3 C 0.204522 4 C -0.142569 5 C 0.073552 6 C -0.066661 10 C -0.188196 11 C 0.206233 15 O -0.638809 18 S 1.198155 19 O -0.633190 APT charges: 1 1 C 0.118609 2 C -0.407816 3 C 0.488956 4 C -0.430173 5 C 0.039199 6 C -0.439009 7 H 0.186821 8 H 0.172897 9 H 0.183926 10 C -0.885604 11 C 0.039423 12 H 0.161255 13 H 0.201006 14 H 0.185734 15 O -0.536315 16 H 0.129416 17 H 0.227718 18 S 1.399859 19 O -0.835921 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291506 2 C -0.223890 3 C 0.488956 4 C -0.430173 5 C 0.200454 6 C -0.238003 10 C -0.471064 11 C 0.354574 15 O -0.536315 18 S 1.399859 19 O -0.835921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373165805211D+02 E-N=-6.031499508523D+02 KE=-3.430472319518D+01 Exact polarizability: 159.977 11.122 117.254 -17.451 0.062 47.191 Approx polarizability: 127.268 14.941 106.598 -18.808 -1.834 37.928 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 --- -351.7681 -1.4417 -0.4295 -0.1422 0.3157 0.5302 Low frequencies --- 1.3072 66.1125 96.0145 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2709040 37.4150445 41.2730185 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 -- -351.7681 66.1125 96.0145 Red. masses -- 7.2554 7.5121 5.8483 Frc consts -- 0.5290 0.0193 0.0318 IR Inten -- 33.3678 3.0373 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 8 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 16 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 17 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 18 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 19 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 4 5 6 A A A Frequencies -- 107.7852 158.3587 218.3071 Red. masses -- 4.9990 13.1319 5.5492 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9393 6.9542 38.8465 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 5 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 8 1 0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.03 0.06 0.21 10 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 11 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 13 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 14 1 -0.11 -0.09 0.17 0.04 0.01 -0.13 0.22 0.13 0.33 15 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 16 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 17 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.17 0.13 -0.37 18 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 19 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 7 8 9 A A A Frequencies -- 239.2870 291.8198 304.0105 Red. masses -- 3.7028 10.5490 10.8846 Frc consts -- 0.1249 0.5293 0.5927 IR Inten -- 8.2954 42.1473 109.5387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 -0.03 -0.01 -0.06 -0.01 0.02 0.01 2 6 0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 0.02 -0.05 3 6 0.09 0.00 0.13 0.05 0.02 0.06 0.01 0.03 0.03 4 6 0.08 -0.01 0.12 0.01 0.02 -0.06 0.04 0.01 -0.02 5 6 0.12 -0.01 0.19 0.03 0.00 -0.01 -0.01 0.03 -0.07 6 6 -0.03 -0.01 -0.12 0.05 -0.02 0.06 0.04 0.02 0.04 7 1 -0.06 -0.04 -0.11 0.02 0.23 -0.03 0.02 0.30 -0.02 8 1 -0.13 -0.01 -0.33 -0.10 -0.02 -0.19 -0.02 0.02 0.00 9 1 0.22 0.00 0.38 -0.04 0.00 -0.04 -0.10 0.03 -0.16 10 6 0.00 0.00 -0.08 0.09 0.06 0.19 0.05 0.12 0.18 11 6 -0.03 -0.02 -0.14 -0.07 -0.05 -0.06 -0.05 -0.07 0.01 12 1 0.24 -0.01 0.42 0.07 0.00 0.03 -0.05 0.03 -0.16 13 1 -0.10 0.00 -0.25 0.12 -0.03 0.18 0.08 0.00 0.11 14 1 -0.06 -0.05 -0.28 -0.23 -0.06 -0.18 -0.19 -0.07 -0.04 15 8 -0.05 0.03 -0.01 -0.26 0.00 0.39 0.47 -0.19 0.20 16 1 -0.06 0.05 -0.14 0.05 -0.10 0.09 0.14 -0.14 0.24 17 1 0.00 0.00 -0.16 0.11 0.08 0.43 -0.03 0.15 0.34 18 16 -0.08 0.04 -0.04 0.08 -0.16 -0.30 -0.25 0.13 -0.20 19 8 -0.02 -0.06 0.03 0.00 0.31 0.11 0.01 -0.22 0.09 10 11 12 A A A Frequencies -- 348.0499 419.6491 436.5628 Red. masses -- 2.7379 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6219 4.4567 8.3237 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.14 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.13 7 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 8 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 10 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 8 -0.05 0.04 -0.10 0.01 0.00 -0.03 -0.02 0.01 0.00 16 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 17 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 18 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 19 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 448.2742 489.4002 558.2162 Red. masses -- 2.8239 4.8024 6.7800 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6054 0.5121 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 9 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 11 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 15 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 16 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 17 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 18 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 19 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 16 17 18 A A A Frequencies -- 707.5653 712.6966 747.5113 Red. masses -- 1.4229 1.7252 1.1258 Frc consts -- 0.4197 0.5163 0.3706 IR Inten -- 21.3517 0.7167 7.5472 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.03 0.00 0.05 0.00 0.00 -0.01 2 6 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 0.05 -0.01 0.10 0.07 -0.01 0.16 0.03 0.00 0.05 4 6 -0.05 -0.01 -0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 5 6 -0.01 0.00 0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 6 6 -0.03 0.00 -0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 7 1 -0.02 -0.03 0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 8 1 0.08 0.01 0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 9 1 -0.05 -0.01 -0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 10 6 -0.01 0.01 -0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 11 6 0.03 0.02 0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 0.17 0.00 0.37 0.04 0.00 0.09 0.05 0.00 0.10 13 1 0.02 0.01 0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 14 1 -0.31 -0.08 -0.43 0.23 0.11 0.45 0.15 0.05 0.24 15 8 -0.01 0.00 -0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 16 1 0.40 0.08 0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 17 1 -0.05 0.02 -0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 18 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.7912 822.3797 855.4529 Red. masses -- 1.2855 5.2306 2.8849 Frc consts -- 0.5016 2.0842 1.2439 IR Inten -- 51.6970 5.3849 28.6669 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 -0.04 0.04 0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 -0.06 0.14 0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 0.07 0.11 -0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 0.01 -0.13 -0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 -0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 -0.05 -0.01 0.02 7 1 0.15 -0.08 0.24 0.34 0.16 0.01 0.10 -0.18 0.15 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 -0.12 -0.05 0.04 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 -0.17 0.16 0.04 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 0.11 0.09 -0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 0.07 -0.12 -0.01 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 -0.18 -0.08 0.14 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 -0.08 0.11 0.05 14 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 0.50 -0.13 0.03 15 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.03 0.12 -0.03 16 1 0.15 -0.02 0.17 -0.09 0.25 0.12 0.13 0.14 0.11 17 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 0.56 -0.04 0.05 18 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 0.02 22 23 24 A A A Frequencies -- 893.3407 897.8426 945.4779 Red. masses -- 4.4572 1.6002 1.5382 Frc consts -- 2.0958 0.7600 0.8101 IR Inten -- 84.3355 16.2979 6.3011 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 -0.02 -0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 0.04 0.06 0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 0.06 0.09 -0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 0.01 0.00 -0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 8 1 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 9 1 -0.03 -0.13 -0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 10 6 -0.10 -0.08 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 11 6 -0.06 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 0.25 0.07 0.09 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 13 1 0.21 -0.10 0.26 -0.16 0.01 -0.32 -0.01 0.03 0.11 14 1 0.05 0.17 0.30 -0.03 0.06 0.10 -0.23 0.12 0.20 15 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 16 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 17 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 18 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 19 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 955.6366 962.5815 985.6937 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0116 1.4697 3.7766 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 8 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 -0.01 0.27 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 16 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 17 1 -0.31 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 18 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1040.5416 1058.0270 1106.3711 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.4935 19.8782 4.0106 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 -0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 0.01 0.00 0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.43 -0.20 0.55 -0.11 0.06 -0.15 -0.06 -0.02 -0.02 8 1 0.01 0.02 -0.03 0.00 -0.01 0.00 0.07 0.29 -0.03 9 1 0.07 -0.02 0.07 -0.01 0.00 0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 0.02 -0.01 0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 -0.08 -0.01 -0.09 -0.01 -0.01 0.01 12 1 0.04 0.01 0.01 0.03 0.01 0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 0.01 -0.04 -0.02 -0.04 -0.34 0.02 14 1 0.06 0.04 0.11 0.38 0.10 0.47 0.05 -0.02 -0.02 15 8 -0.03 -0.05 -0.01 -0.02 -0.03 -0.02 0.00 0.00 0.00 16 1 0.07 0.02 0.10 0.43 0.16 0.56 -0.02 0.05 0.01 17 1 0.31 -0.08 0.54 -0.11 0.02 -0.13 0.05 0.00 -0.05 18 16 -0.03 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 8 0.07 0.03 -0.02 0.04 0.02 -0.01 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9201 1178.5231 1194.4454 Red. masses -- 1.3701 11.5434 1.0587 Frc consts -- 1.0992 9.4462 0.8900 IR Inten -- 11.9925 266.7678 1.8195 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 8 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 -0.11 0.02 0.07 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 -0.05 0.21 0.02 0.14 -0.63 -0.08 14 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.00 0.01 15 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 16 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 17 1 -0.18 0.01 0.07 -0.03 0.01 0.25 -0.02 0.01 0.00 18 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 19 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4443 1301.9199 1322.5806 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0049 27.1097 23.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 -0.02 0.04 0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.06 -0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.00 0.03 0.03 -0.02 0.04 0.00 -0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 7 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 8 1 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 17 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.6754 1382.1717 1448.0936 Red. masses -- 1.9050 1.9547 6.5206 Frc consts -- 2.0750 2.2001 8.0562 IR Inten -- 7.2002 14.5431 16.7485 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 8 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 9 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 10 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 15 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 17 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 18 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1572.6740 1651.0578 1658.7794 Red. masses -- 8.3346 9.6258 9.8552 Frc consts -- 12.1453 15.4601 15.9770 IR Inten -- 140.3664 98.5091 18.0581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 8 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.03 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 0.18 0.06 -0.08 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 15 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 16 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 17 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 18 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.2657 2707.7577 2709.9204 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0369 4.7355 4.7331 IR Inten -- 48.6932 34.7706 63.6590 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 12 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 17 1 0.00 -0.02 0.00 0.02 0.08 0.00 0.16 0.52 -0.03 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.8972 2746.8365 2756.4947 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5688 50.1990 71.8234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 8 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 9 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 17 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.2228 2765.5643 2776.0007 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1345 209.5148 111.9399 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 0.01 0.00 0.00 7 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 8 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 0.04 0.17 -0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 13 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 -0.11 -0.03 0.05 14 1 0.07 0.69 -0.19 0.02 0.21 -0.06 -0.02 -0.17 0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 0.10 0.02 -0.09 17 1 0.03 0.11 0.00 0.06 0.23 0.00 0.19 0.76 -0.01 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.269982612.313123048.82839 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01137 0.69086 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.0 (Joules/Mol) 82.76792 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.14 155.08 227.84 314.09 (Kelvin) 344.28 419.86 437.40 500.77 603.78 628.12 644.97 704.14 803.15 1018.03 1025.41 1075.50 1170.86 1183.22 1230.80 1285.32 1291.79 1360.33 1374.95 1384.94 1418.19 1497.11 1522.26 1591.82 1678.94 1695.63 1718.54 1829.32 1873.17 1902.90 1956.27 1988.63 2083.48 2262.72 2375.50 2386.61 2495.22 3895.85 3898.97 3947.85 3952.08 3965.98 3972.78 3979.03 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.261 27.865 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856371D-44 -44.067338 -101.468795 Total V=0 0.399849D+17 16.601896 38.227279 Vib (Bot) 0.104535D-57 -57.980739 -133.505585 Vib (Bot) 1 0.312117D+01 0.494318 1.138209 Vib (Bot) 2 0.213908D+01 0.330227 0.760376 Vib (Bot) 3 0.190107D+01 0.278998 0.642417 Vib (Bot) 4 0.127727D+01 0.106283 0.244726 Vib (Bot) 5 0.906721D+00 -0.042526 -0.097920 Vib (Bot) 6 0.819704D+00 -0.086343 -0.198812 Vib (Bot) 7 0.654661D+00 -0.183983 -0.423637 Vib (Bot) 8 0.624141D+00 -0.204717 -0.471379 Vib (Bot) 9 0.530765D+00 -0.275098 -0.633436 Vib (Bot) 10 0.418532D+00 -0.378272 -0.871002 Vib (Bot) 11 0.397063D+00 -0.401140 -0.923659 Vib (Bot) 12 0.383085D+00 -0.416705 -0.959498 Vib (Bot) 13 0.338972D+00 -0.469837 -1.081839 Vib (Bot) 14 0.278910D+00 -0.554535 -1.276864 Vib (V=0) 0.488085D+03 2.688495 6.190489 Vib (V=0) 1 0.366097D+01 0.563596 1.297727 Vib (V=0) 2 0.269674D+01 0.430839 0.992043 Vib (V=0) 3 0.246572D+01 0.391944 0.902485 Vib (V=0) 4 0.187165D+01 0.272225 0.626820 Vib (V=0) 5 0.153544D+01 0.186234 0.428819 Vib (V=0) 6 0.146016D+01 0.164402 0.378549 Vib (V=0) 7 0.132376D+01 0.121809 0.280477 Vib (V=0) 8 0.129972D+01 0.113850 0.262149 Vib (V=0) 9 0.122919D+01 0.089617 0.206352 Vib (V=0) 10 0.115205D+01 0.061471 0.141543 Vib (V=0) 11 0.113848D+01 0.056326 0.129696 Vib (V=0) 12 0.112988D+01 0.053034 0.122115 Vib (V=0) 13 0.110407D+01 0.042997 0.099004 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956945D+06 5.980887 13.771501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001328 0.000001929 -0.000000601 2 6 -0.000001775 0.000000302 0.000001106 3 6 0.000003698 0.000002881 -0.000003198 4 6 0.000009305 -0.000009291 0.000000054 5 6 -0.000002933 0.000000877 0.000002746 6 6 0.000000711 -0.000002795 -0.000000654 7 1 0.000000534 -0.000000789 -0.000000853 8 1 -0.000000044 0.000000009 -0.000000009 9 1 0.000000003 0.000000040 -0.000000086 10 6 -0.000006496 0.000003293 -0.000001076 11 6 -0.000017538 0.000001030 -0.000013601 12 1 0.000000093 -0.000000062 0.000000060 13 1 -0.000000072 0.000000001 0.000000006 14 1 0.000002334 0.000001610 0.000002475 15 8 0.000007523 0.000012269 0.000006865 16 1 0.000001381 -0.000000280 0.000003283 17 1 -0.000000267 0.000000985 -0.000000818 18 16 0.000001680 -0.000011837 0.000003630 19 8 0.000000535 -0.000000173 0.000000670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017538 RMS 0.000004646 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022647 RMS 0.000004732 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 --- -0.04919 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04259 Eigenvalues --- 0.04718 0.06361 0.07158 0.08028 0.08478 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11381 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20328 0.24761 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27405 0.27554 0.27992 0.28044 Eigenvalues --- 0.31121 0.40351 0.41658 0.43522 0.45663 Eigenvalues --- 0.49730 0.64044 0.64520 0.67271 0.71104 Eigenvalues --- 0.96931 Eigenvectors required to have negative eigenvalues: R16 D19 D17 D27 R18 1 -0.74602 -0.32284 -0.27505 0.21020 0.16787 D30 A29 R7 R6 R9 1 0.16630 -0.15394 0.12897 -0.11370 0.11289 Angle between quadratic step and forces= 98.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75785 R7 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59240 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58995 0.00001 0.00000 -0.00002 -0.00002 2.58993 R10 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92574 -0.00001 0.00000 0.00028 0.00028 3.92602 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74753 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00001 0.00000 0.00000 0.00000 2.10303 A9 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A20 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.13121 0.00000 0.00000 0.00001 0.00001 2.13122 A23 1.67302 -0.00001 0.00000 0.00003 0.00003 1.67305 A24 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A25 1.72893 0.00001 0.00000 0.00010 0.00010 1.72903 A26 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A27 1.43301 0.00000 0.00000 -0.00012 -0.00012 1.43289 A28 2.12826 -0.00002 0.00000 -0.00002 -0.00002 2.12823 A29 2.24692 0.00000 0.00000 0.00004 0.00004 2.24697 D1 -0.02014 0.00000 0.00000 0.00001 0.00001 -0.02013 D2 -3.14134 0.00000 0.00000 0.00001 0.00001 -3.14134 D3 3.12233 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00486 0.00000 0.00000 -0.00001 -0.00001 0.00484 D6 -3.13479 0.00000 0.00000 -0.00002 -0.00002 -3.13481 D7 -3.13758 0.00000 0.00000 -0.00001 -0.00001 -3.13759 D8 0.00596 0.00000 0.00000 -0.00002 -0.00002 0.00595 D9 0.01002 0.00000 0.00000 0.00002 0.00002 0.01004 D10 3.02977 0.00000 0.00000 0.00006 0.00006 3.02983 D11 3.13208 0.00000 0.00000 0.00003 0.00003 3.13211 D12 -0.13136 0.00000 0.00000 0.00006 0.00006 -0.13130 D13 0.01412 0.00000 0.00000 -0.00005 -0.00005 0.01407 D14 3.02252 0.00000 0.00000 -0.00003 -0.00003 3.02249 D15 -3.00418 0.00000 0.00000 -0.00009 -0.00009 -3.00427 D16 0.00422 0.00000 0.00000 -0.00007 -0.00007 0.00415 D17 2.77210 0.00000 0.00000 0.00015 0.00015 2.77225 D18 0.03361 0.00000 0.00000 -0.00002 -0.00002 0.03359 D19 -0.49642 0.00000 0.00000 0.00019 0.00019 -0.49622 D20 3.04828 0.00000 0.00000 0.00001 0.00001 3.04830 D21 -0.02958 0.00000 0.00000 0.00005 0.00005 -0.02953 D22 3.12318 0.00000 0.00000 0.00004 0.00004 3.12322 D23 -3.03854 0.00000 0.00000 0.00002 0.00002 -3.03852 D24 0.11421 0.00000 0.00000 0.00002 0.00002 0.11423 D25 -2.90370 0.00000 0.00000 -0.00010 -0.00010 -2.90380 D26 -1.07893 0.00001 0.00000 0.00004 0.00004 -1.07889 D27 0.39437 0.00000 0.00000 -0.00009 -0.00009 0.39428 D28 0.10159 0.00000 0.00000 -0.00008 -0.00008 0.10151 D29 1.92637 0.00001 0.00000 0.00006 0.00006 1.92643 D30 -2.88352 0.00000 0.00000 -0.00006 -0.00006 -2.88359 D31 0.02044 0.00000 0.00000 -0.00001 -0.00001 0.02043 D32 -3.12318 0.00000 0.00000 -0.00001 -0.00001 -3.12319 D33 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D34 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D35 0.98862 0.00000 0.00000 -0.00016 -0.00016 0.98845 D36 -3.13248 0.00000 0.00000 -0.00012 -0.00012 -3.13261 D37 -1.16865 0.00000 0.00000 -0.00015 -0.00015 -1.16881 D38 1.82028 0.00000 0.00000 0.00013 0.00013 1.82042 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000414 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy= 1.805604D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,17) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0774 -DE/DX = 0.0 ! ! R17 R(11,16) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,18) 1.4539 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4943 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1584 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9028 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9921 -DE/DX = 0.0 ! ! A20 A(3,10,17) 121.8316 -DE/DX = 0.0 ! ! A21 A(7,10,17) 111.61 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1094 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8569 -DE/DX = 0.0 ! ! A24 A(4,11,16) 124.0099 -DE/DX = 0.0 ! ! A25 A(14,11,15) 99.0602 -DE/DX = 0.0 ! ! A26 A(14,11,16) 113.3443 -DE/DX = 0.0 ! ! A27 A(15,11,16) 82.1053 -DE/DX = 0.0 ! ! A28 A(11,15,18) 121.9402 -DE/DX = 0.0 ! ! A29 A(15,18,19) 128.7393 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1537 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9857 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8965 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2783 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6102 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.77 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3415 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5741 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5927 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.455 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5264 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8091 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1776 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1267 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2418 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8296 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 1.9259 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4426 -DE/DX = 0.0 ! ! D20 D(4,3,10,17) 174.6537 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6947 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.945 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0958 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5439 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3698 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -61.8179 -DE/DX = 0.0 ! ! D27 D(3,4,11,16) 22.5955 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.821 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 110.3728 -DE/DX = 0.0 ! ! D30 D(5,4,11,16) -165.2138 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1712 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9449 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4959 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.388 -DE/DX = 0.0 ! ! D35 D(4,11,15,18) 56.6435 -DE/DX = 0.0 ! ! D36 D(14,11,15,18) -179.478 -DE/DX = 0.0 ! ! D37 D(16,11,15,18) -66.959 -DE/DX = 0.0 ! ! D38 D(11,15,18,19) 104.2945 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-103|Freq|RPM6|ZDO|C8H8O2S1|LO915|14-Mar-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||TS _exo||0,1|C,2.7382724426,-1.0929640361,-0.4758736966|C,1.5930907998,-1 .5417773066,0.0908198894|C,0.5958122496,-0.622301751,0.6337965028|C,0. 8712291559,0.8072927522,0.5328423277|C,2.1088309888,1.2257625499,-0.11 60462678|C,3.0049411659,0.3259756978,-0.5863222458|H,-1.2373776597,-0. 5426834151,1.7799118536|H,3.4895656108,-1.7806232968,-0.8646358948|H,1 .3833865039,-2.6070314693,0.1787618802|C,-0.6121643504,-1.0918659217,1 .083565873|C,-0.0735062097,1.733175493,0.8914520536|H,2.2872116107,2.2 986686141,-0.1969566592|H,3.9364585828,0.6344389667,-1.0555246114|H,0. 0173112624,2.7805536662,0.6281457739|O,-1.4803408245,1.1603865377,-0.5 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AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 14 11:20:53 2018.