Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8852. 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 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.51558 -1.17122 0.23083 C 1.42703 -1.40228 -0.54063 C 0.48932 -0.33527 -0.88018 C 0.76283 0.99861 -0.35206 C 1.9362 1.17344 0.4981 C 2.77937 0.14888 0.76576 H -0.91069 -1.62656 -1.87086 H 3.21943 -1.96667 0.47621 H 1.21307 -2.39445 -0.93689 C -0.67873 -0.62011 -1.5459 C -0.12912 2.02199 -0.52429 H 2.11016 2.17139 0.90153 H 3.66307 0.27913 1.38658 O -1.76693 1.13229 0.44951 S -2.06563 -0.27941 0.28915 H -0.88737 2.04165 -1.29952 O -1.81687 -1.38204 1.15835 H -0.05735 2.95011 0.02972 H -1.24465 0.12981 -2.08585 Add virtual bond connecting atoms O14 and C11 Dist= 3.97D+00. Add virtual bond connecting atoms O14 and H16 Dist= 4.08D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3541 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4605 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4605 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4595 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0836 calculate D2E/DX2 analytically ! ! R15 R(11,14) 2.1029 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0846 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.4518 calculate D2E/DX2 analytically ! ! R19 R(14,16) 2.1586 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8163 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5203 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6626 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.597 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3621 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0408 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5768 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4569 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.577 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0736 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0276 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5153 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6881 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9628 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3463 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2199 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8917 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8869 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3405 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.8077 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.4492 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 97.641 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 124.002 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.2209 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 100.2105 calculate D2E/DX2 analytically ! ! A26 A(16,11,18) 113.3496 calculate D2E/DX2 analytically ! ! A27 A(11,14,15) 121.3641 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 113.826 calculate D2E/DX2 analytically ! ! A29 A(14,15,17) 130.4426 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.884 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.1948 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4506 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4706 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0563 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.498 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7343 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.18 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.2446 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.1952 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.831 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.8804 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1411 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0674 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.7257 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2006 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -2.7042 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -160.301 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -175.3681 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 27.035 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9975 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.6031 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.9615 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.6391 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 59.3202 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -21.4724 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.5354 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) -113.4339 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 165.7734 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -6.2188 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.4119 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.0521 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.2149 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3211 calculate D2E/DX2 analytically ! ! D35 D(4,11,14,15) -39.992 calculate D2E/DX2 analytically ! ! D36 D(18,11,14,15) -164.7968 calculate D2E/DX2 analytically ! ! D37 D(11,14,15,17) 102.0753 calculate D2E/DX2 analytically ! ! D38 D(16,14,15,17) 134.3363 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 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 2.515575 -1.171224 0.230828 2 6 0 1.427031 -1.402275 -0.540632 3 6 0 0.489320 -0.335269 -0.880179 4 6 0 0.762834 0.998613 -0.352055 5 6 0 1.936204 1.173438 0.498097 6 6 0 2.779365 0.148877 0.765757 7 1 0 -0.910687 -1.626557 -1.870859 8 1 0 3.219432 -1.966665 0.476209 9 1 0 1.213066 -2.394450 -0.936885 10 6 0 -0.678732 -0.620110 -1.545900 11 6 0 -0.129123 2.021990 -0.524289 12 1 0 2.110163 2.171393 0.901526 13 1 0 3.663070 0.279127 1.386579 14 8 0 -1.766925 1.132288 0.449511 15 16 0 -2.065633 -0.279413 0.289151 16 1 0 -0.887374 2.041654 -1.299521 17 8 0 -1.816874 -1.382044 1.158350 18 1 0 -0.057345 2.950113 0.029721 19 1 0 -1.244647 0.129808 -2.085848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354054 0.000000 3 C 2.457411 1.460512 0.000000 4 C 2.849569 2.498196 1.460468 0.000000 5 C 2.429927 2.823564 2.503860 1.459493 0.000000 6 C 1.448586 2.437526 2.861435 2.457224 1.353620 7 H 4.045206 2.699024 2.146833 3.463951 4.642921 8 H 1.090116 2.136634 3.457565 3.938752 3.392256 9 H 2.134564 1.089591 2.183403 3.472407 3.913046 10 C 3.696496 2.461013 1.374287 2.474599 3.772616 11 C 4.214409 3.761313 2.462884 1.368412 2.455787 12 H 3.433261 3.913770 3.476343 2.182241 1.090381 13 H 2.180831 3.397223 3.948210 3.457149 2.138050 14 O 4.867627 4.195920 3.002073 2.657077 3.703676 15 S 4.667568 3.761391 2.810380 3.169341 4.262527 16 H 4.923882 4.218179 2.778650 2.169980 3.458008 17 O 4.435635 3.661949 3.251134 3.821485 4.588248 18 H 4.862693 4.633784 3.452607 2.150999 2.711123 19 H 4.604231 3.445698 2.162539 2.791208 4.228918 6 7 8 9 10 6 C 0.000000 7 H 4.870359 0.000000 8 H 2.180141 4.762592 0.000000 9 H 3.438138 2.443828 2.491052 0.000000 10 C 4.230075 1.082745 4.593236 2.664222 0.000000 11 C 3.692164 3.966861 5.303130 4.634291 2.885559 12 H 2.134675 5.588925 4.305217 5.003145 4.643309 13 H 1.087805 5.929738 2.463569 4.306857 5.315948 14 O 4.662173 3.705197 5.870944 4.820822 2.869970 15 S 4.887186 2.795414 5.551011 4.089794 2.325292 16 H 4.614429 3.712512 6.007137 4.921623 2.681272 17 O 4.860377 3.171288 5.115807 3.820407 3.031316 18 H 4.054084 5.028549 5.925481 5.577869 3.951607 19 H 4.932006 1.800713 5.557638 3.705718 1.083596 11 12 13 14 15 11 C 0.000000 12 H 2.658885 0.000000 13 H 4.590176 2.495489 0.000000 14 O 2.102915 4.039291 5.575915 0.000000 15 S 3.115800 4.880443 5.859552 1.451841 0.000000 16 H 1.084581 3.721111 5.570294 2.158627 3.049512 17 O 4.155385 5.302310 5.730739 2.612817 1.425897 18 H 1.083278 2.462629 4.776685 2.530489 3.811871 19 H 2.695035 4.934291 6.013795 2.775930 2.545997 16 17 18 19 16 H 0.000000 17 O 4.315879 0.000000 18 H 1.811389 4.810128 0.000000 19 H 2.097882 3.624633 3.720140 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 -2.515575 -1.171224 -0.230828 2 6 0 -1.427031 -1.402275 0.540632 3 6 0 -0.489320 -0.335269 0.880179 4 6 0 -0.762834 0.998613 0.352055 5 6 0 -1.936204 1.173438 -0.498097 6 6 0 -2.779365 0.148877 -0.765757 7 1 0 0.910687 -1.626557 1.870859 8 1 0 -3.219432 -1.966665 -0.476209 9 1 0 -1.213066 -2.394450 0.936885 10 6 0 0.678732 -0.620110 1.545900 11 6 0 0.129123 2.021990 0.524289 12 1 0 -2.110163 2.171393 -0.901526 13 1 0 -3.663070 0.279127 -1.386579 14 8 0 1.766925 1.132288 -0.449511 15 16 0 2.065633 -0.279413 -0.289151 16 1 0 0.887374 2.041654 1.299521 17 8 0 1.816874 -1.382044 -1.158350 18 1 0 0.057345 2.950113 -0.029721 19 1 0 1.244647 0.129808 2.085848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6579611 0.8108311 0.6888332 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0723158931 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) = -0.540797887783E-02 A.U. after 22 cycles NFock= 21 Conv=0.97D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.34D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-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 -- -1.16688 -1.09744 -1.08149 -1.01592 -0.98979 Alpha occ. eigenvalues -- -0.90295 -0.84637 -0.77303 -0.74640 -0.71337 Alpha occ. eigenvalues -- -0.63303 -0.61061 -0.59129 -0.56410 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52716 -0.51715 -0.51024 -0.49621 Alpha occ. eigenvalues -- -0.47870 -0.45413 -0.43960 -0.43347 -0.42439 Alpha occ. eigenvalues -- -0.39987 -0.37829 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03550 -0.00811 0.02271 0.03185 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10416 0.14090 0.14313 0.15864 Alpha virt. eigenvalues -- 0.16929 0.18166 0.18730 0.19369 0.20680 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21434 0.21469 0.22318 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23313 0.28455 0.29398 Alpha virt. eigenvalues -- 0.30003 0.30516 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058197 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243098 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808267 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141896 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079228 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209111 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826388 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857455 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838185 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529821 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101423 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856479 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846389 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.645594 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808316 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848811 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.622076 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852605 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 H 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826662 Mulliken charges: 1 1 C -0.058197 2 C -0.243098 3 C 0.191733 4 C -0.141896 5 C -0.079228 6 C -0.209111 7 H 0.173612 8 H 0.142545 9 H 0.161815 10 C -0.529821 11 C -0.101423 12 H 0.143521 13 H 0.153611 14 O -0.645594 15 S 1.191684 16 H 0.151189 17 O -0.622076 18 H 0.147395 19 H 0.173338 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084348 2 C -0.081283 3 C 0.191733 4 C -0.141896 5 C 0.064294 6 C -0.055500 10 C -0.182870 11 C 0.197161 14 O -0.645594 15 S 1.191684 17 O -0.622076 APT charges: 1 1 C -0.058197 2 C -0.243098 3 C 0.191733 4 C -0.141896 5 C -0.079228 6 C -0.209111 7 H 0.173612 8 H 0.142545 9 H 0.161815 10 C -0.529821 11 C -0.101423 12 H 0.143521 13 H 0.153611 14 O -0.645594 15 S 1.191684 16 H 0.151189 17 O -0.622076 18 H 0.147395 19 H 0.173338 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084348 2 C -0.081283 3 C 0.191733 4 C -0.141896 5 C 0.064294 6 C -0.055500 10 C -0.182870 11 C 0.197161 14 O -0.645594 15 S 1.191684 17 O -0.622076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4343 Y= 1.3981 Z= 2.4980 Tot= 2.8954 N-N= 3.410723158931D+02 E-N=-6.107243291546D+02 KE=-3.438876368979D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.545 5.267 124.270 19.011 1.571 50.875 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 -0.000008992 -0.000026824 -0.000011020 2 6 0.000016310 0.000000918 0.000017739 3 6 0.000025381 0.000122641 0.000030684 4 6 -0.000058979 -0.000138835 -0.000074374 5 6 0.000093819 0.000021518 0.000054312 6 6 -0.000028023 0.000027345 0.000009648 7 1 0.000010918 -0.000004816 0.000005753 8 1 0.000003069 -0.000000670 -0.000005353 9 1 0.000009837 -0.000003030 -0.000013447 10 6 -0.000016183 -0.000100056 -0.000011995 11 6 -0.000067636 0.000022259 -0.000002861 12 1 0.000022469 0.000009861 -0.000019240 13 1 -0.000002993 0.000000544 0.000013059 14 8 -0.000017849 0.000052440 0.000014494 15 16 0.000007249 -0.000016909 -0.000004731 16 1 0.000044394 0.000018908 -0.000033596 17 8 -0.000008457 -0.000033242 0.000015491 18 1 0.000007837 -0.000016108 0.000019971 19 1 -0.000032170 0.000064054 -0.000004533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138835 RMS 0.000040130 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 0.000099504 RMS 0.000023156 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03912 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01452 0.01751 0.01965 0.02275 0.02312 Eigenvalues --- 0.02665 0.02764 0.02890 0.03060 0.03300 Eigenvalues --- 0.03448 0.06442 0.07431 0.08136 0.08683 Eigenvalues --- 0.09761 0.10323 0.10870 0.10939 0.11149 Eigenvalues --- 0.11329 0.13959 0.14790 0.14970 0.16477 Eigenvalues --- 0.19690 0.24031 0.26154 0.26252 0.26432 Eigenvalues --- 0.26931 0.27280 0.27439 0.28033 0.28423 Eigenvalues --- 0.31206 0.40365 0.41855 0.44163 0.46922 Eigenvalues --- 0.49355 0.60821 0.64163 0.67713 0.70869 Eigenvalues --- 0.90115 Eigenvectors required to have negative eigenvalues: R15 D20 D26 D29 D18 1 -0.70912 0.30509 -0.29633 -0.25715 0.23875 R19 R18 A29 R7 D17 1 -0.17453 0.14833 -0.13226 0.12587 -0.11701 RFO step: Lambda0=2.895354654D-09 Lambda=-5.48006746D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087105 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55879 -0.00001 0.00000 -0.00006 -0.00006 2.55873 R2 2.73743 0.00002 0.00000 0.00010 0.00010 2.73753 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.75997 0.00002 0.00000 0.00014 0.00014 2.76011 R5 2.05903 0.00001 0.00000 0.00002 0.00002 2.05905 R6 2.75988 -0.00007 0.00000 -0.00025 -0.00025 2.75963 R7 2.59703 0.00005 0.00000 -0.00002 -0.00002 2.59701 R8 2.75804 0.00010 0.00000 0.00031 0.00031 2.75835 R9 2.58592 0.00004 0.00000 0.00006 0.00006 2.58598 R10 2.55797 -0.00003 0.00000 -0.00008 -0.00008 2.55789 R11 2.06052 0.00001 0.00000 -0.00002 -0.00002 2.06050 R12 2.05565 0.00001 0.00000 0.00002 0.00002 2.05568 R13 2.04609 0.00000 0.00000 -0.00008 -0.00008 2.04601 R14 2.04770 0.00006 0.00000 0.00024 0.00024 2.04794 R15 3.97393 0.00001 0.00000 0.00020 0.00020 3.97413 R16 2.04956 -0.00001 0.00000 -0.00008 -0.00008 2.04948 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 2.74358 0.00005 0.00000 -0.00003 -0.00003 2.74355 R19 4.07921 0.00002 0.00000 0.00231 0.00231 4.08153 R20 2.69456 0.00003 0.00000 -0.00005 -0.00005 2.69451 A1 2.10864 0.00000 0.00000 -0.00002 -0.00002 2.10862 A2 2.12093 0.00000 0.00000 0.00003 0.00003 2.12096 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12227 0.00001 0.00000 0.00006 0.00006 2.12233 A5 2.11817 -0.00001 0.00000 -0.00002 -0.00002 2.11815 A6 2.04275 0.00000 0.00000 -0.00004 -0.00004 2.04271 A7 2.05210 -0.00001 0.00000 -0.00005 -0.00005 2.05205 A8 2.10237 -0.00002 0.00000 -0.00013 -0.00013 2.10224 A9 2.12192 0.00003 0.00000 0.00016 0.00016 2.12208 A10 2.06077 0.00001 0.00000 0.00009 0.00009 2.06087 A11 2.11233 0.00003 0.00000 0.00011 0.00011 2.11244 A12 2.10339 -0.00004 0.00000 -0.00021 -0.00021 2.10318 A13 2.12386 -0.00001 0.00000 -0.00009 -0.00009 2.12377 A14 2.04139 0.00001 0.00000 0.00002 0.00002 2.04141 A15 2.11789 0.00000 0.00000 0.00006 0.00006 2.11796 A16 2.09823 0.00000 0.00000 0.00004 0.00004 2.09827 A17 2.05760 0.00000 0.00000 -0.00003 -0.00003 2.05757 A18 2.12733 0.00000 0.00000 -0.00001 -0.00001 2.12732 A19 2.11779 0.00000 0.00000 0.00007 0.00007 2.11786 A20 2.14340 -0.00002 0.00000 -0.00021 -0.00021 2.14319 A21 1.96261 0.00003 0.00000 0.00039 0.00039 1.96300 A22 1.70416 0.00005 0.00000 0.00012 0.00012 1.70428 A23 2.16424 0.00000 0.00000 -0.00009 -0.00009 2.16416 A24 2.13316 -0.00002 0.00000 -0.00023 -0.00023 2.13293 A25 1.74900 -0.00003 0.00000 -0.00081 -0.00081 1.74819 A26 1.97832 0.00002 0.00000 0.00027 0.00027 1.97860 A27 2.11820 0.00001 0.00000 -0.00003 -0.00003 2.11817 A28 1.98664 0.00001 0.00000 0.00034 0.00034 1.98698 A29 2.27665 0.00004 0.00000 0.00050 0.00050 2.27715 D1 0.01543 -0.00001 0.00000 -0.00071 -0.00071 0.01472 D2 -3.12754 -0.00001 0.00000 -0.00086 -0.00086 -3.12840 D3 -3.13200 0.00000 0.00000 -0.00027 -0.00027 -3.13227 D4 0.00821 0.00000 0.00000 -0.00042 -0.00042 0.00780 D5 -0.00098 -0.00001 0.00000 -0.00056 -0.00056 -0.00155 D6 3.13283 0.00000 0.00000 -0.00016 -0.00016 3.13267 D7 -3.13695 -0.00001 0.00000 -0.00099 -0.00099 -3.13795 D8 -0.00314 0.00000 0.00000 -0.00059 -0.00059 -0.00373 D9 -0.00427 0.00001 0.00000 0.00121 0.00121 -0.00306 D10 -3.02283 0.00001 0.00000 0.00137 0.00137 -3.02145 D11 3.13864 0.00001 0.00000 0.00136 0.00136 3.14000 D12 0.12008 0.00001 0.00000 0.00152 0.00152 0.12161 D13 -0.01992 0.00000 0.00000 -0.00050 -0.00050 -0.02041 D14 -3.03805 -0.00001 0.00000 -0.00039 -0.00039 -3.03844 D15 2.99718 -0.00001 0.00000 -0.00069 -0.00069 2.99649 D16 -0.02095 -0.00001 0.00000 -0.00058 -0.00058 -0.02154 D17 -0.04720 0.00000 0.00000 0.00004 0.00004 -0.04716 D18 -2.79778 -0.00002 0.00000 -0.00084 -0.00084 -2.79862 D19 -3.06075 0.00000 0.00000 0.00023 0.00023 -3.06052 D20 0.47185 -0.00002 0.00000 -0.00066 -0.00066 0.47119 D21 0.03486 -0.00001 0.00000 -0.00073 -0.00073 0.03413 D22 -3.11721 -0.00002 0.00000 -0.00096 -0.00096 -3.11818 D23 3.05365 0.00000 0.00000 -0.00081 -0.00081 3.05284 D24 -0.09842 0.00000 0.00000 -0.00104 -0.00104 -0.09946 D25 1.03533 0.00001 0.00000 0.00028 0.00028 1.03562 D26 -0.37476 -0.00003 0.00000 -0.00114 -0.00114 -0.37590 D27 2.90659 0.00001 0.00000 -0.00071 -0.00071 2.90588 D28 -1.97980 0.00000 0.00000 0.00036 0.00036 -1.97943 D29 2.89329 -0.00004 0.00000 -0.00105 -0.00105 2.89224 D30 -0.10854 0.00000 0.00000 -0.00063 -0.00063 -0.10917 D31 -0.02464 0.00002 0.00000 0.00129 0.00129 -0.02336 D32 3.12505 0.00001 0.00000 0.00087 0.00087 3.12592 D33 3.12789 0.00002 0.00000 0.00153 0.00153 3.12942 D34 -0.00560 0.00001 0.00000 0.00111 0.00111 -0.00449 D35 -0.69799 0.00000 0.00000 0.00071 0.00071 -0.69728 D36 -2.87625 0.00001 0.00000 0.00115 0.00115 -2.87509 D37 1.78155 0.00001 0.00000 0.00000 0.00000 1.78155 D38 2.34461 0.00001 0.00000 -0.00010 -0.00010 2.34451 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003666 0.001800 NO RMS Displacement 0.000871 0.001200 YES Predicted change in Energy=-2.725557D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515469 -1.171293 0.230871 2 6 0 1.427514 -1.402135 -0.541428 3 6 0 0.489417 -0.335252 -0.880616 4 6 0 0.762812 0.998487 -0.352437 5 6 0 1.936144 1.173432 0.498025 6 6 0 2.778783 0.148697 0.766450 7 1 0 -0.910647 -1.626959 -1.870667 8 1 0 3.219434 -1.966662 0.476160 9 1 0 1.214337 -2.394033 -0.938825 10 6 0 -0.678797 -0.620479 -1.545870 11 6 0 -0.129104 2.021951 -0.524597 12 1 0 2.110481 2.171602 0.900732 13 1 0 3.661964 0.278742 1.388082 14 8 0 -1.767045 1.132628 0.449539 15 16 0 -2.065491 -0.279208 0.290033 16 1 0 -0.886604 2.042121 -1.300489 17 8 0 -1.817018 -1.381658 1.159503 18 1 0 -0.057475 2.949672 0.030107 19 1 0 -1.245456 0.129641 -2.085011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457489 1.460587 0.000000 4 C 2.849561 2.498106 1.460334 0.000000 5 C 2.429964 2.823599 2.503956 1.459657 0.000000 6 C 1.448638 2.437530 2.861508 2.457272 1.353579 7 H 4.045042 2.698967 2.146832 3.463878 4.642963 8 H 1.090113 2.136622 3.457648 3.938740 3.392272 9 H 2.134532 1.089600 2.183455 3.472306 3.913099 10 C 3.696422 2.460983 1.374279 2.474585 3.772736 11 C 4.214417 3.761344 2.462869 1.368442 2.455807 12 H 3.433319 3.913805 3.476401 2.182394 1.090372 13 H 2.180869 3.397223 3.948295 3.457242 2.138020 14 O 4.867833 4.196695 3.002600 2.657317 3.703731 15 S 4.667388 3.762098 2.810892 3.169317 4.262218 16 H 4.923942 4.218320 2.778783 2.169920 3.457916 17 O 4.435883 3.663411 3.252183 3.821855 4.588274 18 H 4.862377 4.633581 3.452425 2.150892 2.710810 19 H 4.604378 3.445832 2.162517 2.791030 4.228966 6 7 8 9 10 6 C 0.000000 7 H 4.870240 0.000000 8 H 2.180181 4.762412 0.000000 9 H 3.438157 2.443827 2.491032 0.000000 10 C 4.230049 1.082704 4.593149 2.664198 0.000000 11 C 3.692112 3.967022 5.303137 4.634364 2.885758 12 H 2.134668 5.589001 4.305261 5.003206 4.643452 13 H 1.087818 5.929580 2.463590 4.306867 5.315908 14 O 4.661878 3.705684 5.871225 4.822191 2.870423 15 S 4.886417 2.796198 5.550908 4.091436 2.325925 16 H 4.614364 3.713197 6.007194 4.921810 2.681947 17 O 4.859822 3.172320 5.116155 3.823218 3.032158 18 H 4.053644 5.028558 5.925154 5.577770 3.951674 19 H 4.932109 1.801023 5.557817 3.705840 1.083723 11 12 13 14 15 11 C 0.000000 12 H 2.658890 0.000000 13 H 4.590133 2.495502 0.000000 14 O 2.103019 4.039585 5.575314 0.000000 15 S 3.115855 4.880386 5.858393 1.451824 0.000000 16 H 1.084538 3.720842 5.570224 2.159851 3.050919 17 O 4.155695 5.302628 5.729610 2.613078 1.425872 18 H 1.083279 2.462400 4.776211 2.529862 3.811215 19 H 2.694805 4.934226 6.013932 2.775245 2.545673 16 17 18 19 16 H 0.000000 17 O 4.317348 0.000000 18 H 1.811516 4.809568 0.000000 19 H 2.098054 3.624580 3.719893 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 -2.515611 -1.170973 -0.231180 2 6 0 -1.427869 -1.401925 0.541386 3 6 0 -0.489682 -0.335163 0.880705 4 6 0 -0.762746 0.998577 0.352358 5 6 0 -1.935855 1.173640 -0.498386 6 6 0 -2.778595 0.149017 -0.766923 7 1 0 0.909953 -1.627011 1.871178 8 1 0 -3.219644 -1.966251 -0.476567 9 1 0 -1.214938 -2.393825 0.938910 10 6 0 0.678335 -0.620521 1.546248 11 6 0 0.129291 2.021915 0.524642 12 1 0 -2.109943 2.171806 -0.901212 13 1 0 -3.661613 0.279152 -1.388767 14 8 0 1.767316 1.132258 -0.449050 15 16 0 2.065503 -0.279612 -0.289364 16 1 0 0.886618 2.042028 1.300706 17 8 0 1.817056 -1.382091 -1.158804 18 1 0 0.057935 2.949604 -0.030151 19 1 0 1.244989 0.129552 2.085460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575057 0.8107506 0.6888723 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0620283390 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 0.000060 0.000062 Ang= -0.01 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) = -0.540825148755E-02 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000007 -0.000000019 -0.000000007 2 6 0.000000012 -0.000000042 0.000000000 3 6 -0.000000016 -0.000000052 -0.000000054 4 6 -0.000000061 0.000000084 -0.000000038 5 6 0.000000043 0.000000050 0.000000055 6 6 0.000000035 -0.000000008 0.000000025 7 1 0.000000009 -0.000000011 -0.000000019 8 1 -0.000000001 0.000000004 -0.000000002 9 1 -0.000000004 0.000000003 -0.000000002 10 6 0.000000043 0.000000014 -0.000000015 11 6 0.000000083 -0.000000007 -0.000000069 12 1 -0.000000003 -0.000000003 -0.000000002 13 1 -0.000000001 0.000000000 0.000000001 14 8 -0.000000095 -0.000000038 0.000000070 15 16 -0.000000028 0.000000013 0.000000049 16 1 0.000000005 0.000000031 -0.000000009 17 8 -0.000000017 -0.000000019 0.000000022 18 1 0.000000008 0.000000005 0.000000005 19 1 -0.000000006 -0.000000006 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000095 RMS 0.000000034 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 0.000000223 RMS 0.000000050 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.03913 0.00558 0.00703 0.00855 0.01075 Eigenvalues --- 0.01452 0.01751 0.01965 0.02275 0.02312 Eigenvalues --- 0.02665 0.02764 0.02890 0.03060 0.03300 Eigenvalues --- 0.03447 0.06442 0.07431 0.08136 0.08683 Eigenvalues --- 0.09761 0.10323 0.10870 0.10939 0.11149 Eigenvalues --- 0.11329 0.13959 0.14790 0.14970 0.16477 Eigenvalues --- 0.19690 0.24031 0.26155 0.26252 0.26432 Eigenvalues --- 0.26930 0.27280 0.27439 0.28033 0.28423 Eigenvalues --- 0.31205 0.40365 0.41855 0.44163 0.46922 Eigenvalues --- 0.49355 0.60821 0.64163 0.67713 0.70869 Eigenvalues --- 0.90114 Eigenvectors required to have negative eigenvalues: R15 D20 D26 D29 D18 1 -0.70910 0.30514 -0.29623 -0.25708 0.23883 R19 R18 A29 R7 D17 1 -0.17481 0.14834 -0.13229 0.12588 -0.11702 RFO step: Lambda0=9.035966420D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.59701 0.00000 0.00000 0.00000 0.00000 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58598 0.00000 0.00000 0.00000 0.00000 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R14 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R15 3.97413 0.00000 0.00000 0.00000 0.00000 3.97413 R16 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 2.74355 0.00000 0.00000 0.00000 0.00000 2.74355 R19 4.08153 0.00000 0.00000 0.00000 0.00000 4.08153 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A20 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A22 1.70428 0.00000 0.00000 0.00000 0.00000 1.70428 A23 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A24 2.13293 0.00000 0.00000 0.00000 0.00000 2.13293 A25 1.74819 0.00000 0.00000 0.00000 0.00000 1.74819 A26 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A27 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A28 1.98698 0.00000 0.00000 0.00000 0.00000 1.98698 A29 2.27715 0.00000 0.00000 0.00000 0.00000 2.27715 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D5 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D6 3.13267 0.00000 0.00000 0.00000 0.00000 3.13267 D7 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D8 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D9 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D10 -3.02145 0.00000 0.00000 0.00000 0.00000 -3.02145 D11 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D12 0.12161 0.00000 0.00000 0.00000 0.00000 0.12161 D13 -0.02041 0.00000 0.00000 0.00000 0.00000 -0.02041 D14 -3.03844 0.00000 0.00000 0.00000 0.00000 -3.03844 D15 2.99649 0.00000 0.00000 0.00000 0.00000 2.99649 D16 -0.02154 0.00000 0.00000 0.00000 0.00000 -0.02154 D17 -0.04716 0.00000 0.00000 0.00000 0.00000 -0.04716 D18 -2.79862 0.00000 0.00000 0.00000 0.00000 -2.79862 D19 -3.06052 0.00000 0.00000 0.00000 0.00000 -3.06052 D20 0.47119 0.00000 0.00000 0.00000 0.00000 0.47120 D21 0.03413 0.00000 0.00000 0.00000 0.00000 0.03413 D22 -3.11818 0.00000 0.00000 0.00000 0.00000 -3.11818 D23 3.05284 0.00000 0.00000 0.00000 0.00000 3.05284 D24 -0.09946 0.00000 0.00000 0.00000 0.00000 -0.09946 D25 1.03562 0.00000 0.00000 0.00000 0.00000 1.03562 D26 -0.37590 0.00000 0.00000 0.00000 0.00000 -0.37590 D27 2.90588 0.00000 0.00000 0.00000 0.00000 2.90588 D28 -1.97943 0.00000 0.00000 0.00000 0.00000 -1.97943 D29 2.89224 0.00000 0.00000 0.00000 0.00000 2.89224 D30 -0.10917 0.00000 0.00000 0.00000 0.00000 -0.10917 D31 -0.02336 0.00000 0.00000 0.00000 0.00000 -0.02336 D32 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D33 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D34 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D35 -0.69728 0.00000 0.00000 0.00000 0.00000 -0.69728 D36 -2.87509 0.00000 0.00000 0.00000 0.00000 -2.87509 D37 1.78155 0.00000 0.00000 0.00000 0.00000 1.78155 D38 2.34451 0.00000 0.00000 0.00000 0.00000 2.34451 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy= 1.715426D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 2.103 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0845 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,15) 1.4518 -DE/DX = 0.0 ! ! R19 R(14,16) 2.1599 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6621 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0388 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5738 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4497 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5861 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0789 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0339 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5031 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.683 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9641 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.89 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3445 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7956 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4718 -DE/DX = 0.0 ! ! A22 A(4,11,14) 97.648 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.997 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.2076 -DE/DX = 0.0 ! ! A25 A(14,11,18) 100.1638 -DE/DX = 0.0 ! ! A26 A(16,11,18) 113.3652 -DE/DX = 0.0 ! ! A27 A(11,14,15) 121.3622 -DE/DX = 0.0 ! ! A28 A(15,14,16) 113.8454 -DE/DX = 0.0 ! ! A29 A(14,15,17) 130.471 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8434 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2442 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4658 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4466 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0886 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4886 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.791 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2139 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1753 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1164 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9086 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9675 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1696 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.09 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6864 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.234 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7019 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -160.3494 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.355 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 26.9975 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9554 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6584 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.915 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6988 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 59.3364 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -21.5375 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.4947 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) -113.4131 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 165.7131 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -6.2547 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3382 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1019 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3024 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2575 -DE/DX = 0.0 ! ! D35 D(4,11,14,15) -39.9512 -DE/DX = 0.0 ! ! D36 D(18,11,14,15) -164.7307 -DE/DX = 0.0 ! ! D37 D(11,14,15,17) 102.0751 -DE/DX = 0.0 ! ! D38 D(16,14,15,17) 134.3307 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515469 -1.171293 0.230871 2 6 0 1.427514 -1.402135 -0.541428 3 6 0 0.489417 -0.335252 -0.880616 4 6 0 0.762812 0.998487 -0.352437 5 6 0 1.936144 1.173432 0.498025 6 6 0 2.778783 0.148697 0.766450 7 1 0 -0.910647 -1.626959 -1.870667 8 1 0 3.219434 -1.966662 0.476160 9 1 0 1.214337 -2.394033 -0.938825 10 6 0 -0.678797 -0.620479 -1.545870 11 6 0 -0.129104 2.021951 -0.524597 12 1 0 2.110481 2.171602 0.900732 13 1 0 3.661964 0.278742 1.388082 14 8 0 -1.767045 1.132628 0.449539 15 16 0 -2.065491 -0.279208 0.290033 16 1 0 -0.886604 2.042121 -1.300489 17 8 0 -1.817018 -1.381658 1.159503 18 1 0 -0.057475 2.949672 0.030107 19 1 0 -1.245456 0.129641 -2.085011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457489 1.460587 0.000000 4 C 2.849561 2.498106 1.460334 0.000000 5 C 2.429964 2.823599 2.503956 1.459657 0.000000 6 C 1.448638 2.437530 2.861508 2.457272 1.353579 7 H 4.045042 2.698967 2.146832 3.463878 4.642963 8 H 1.090113 2.136622 3.457648 3.938740 3.392272 9 H 2.134532 1.089600 2.183455 3.472306 3.913099 10 C 3.696422 2.460983 1.374279 2.474585 3.772736 11 C 4.214417 3.761344 2.462869 1.368442 2.455807 12 H 3.433319 3.913805 3.476401 2.182394 1.090372 13 H 2.180869 3.397223 3.948295 3.457242 2.138020 14 O 4.867833 4.196695 3.002600 2.657317 3.703731 15 S 4.667388 3.762098 2.810892 3.169317 4.262218 16 H 4.923942 4.218320 2.778783 2.169920 3.457916 17 O 4.435883 3.663411 3.252183 3.821855 4.588274 18 H 4.862377 4.633581 3.452425 2.150892 2.710810 19 H 4.604378 3.445832 2.162517 2.791030 4.228966 6 7 8 9 10 6 C 0.000000 7 H 4.870240 0.000000 8 H 2.180181 4.762412 0.000000 9 H 3.438157 2.443827 2.491032 0.000000 10 C 4.230049 1.082704 4.593149 2.664198 0.000000 11 C 3.692112 3.967022 5.303137 4.634364 2.885758 12 H 2.134668 5.589001 4.305261 5.003206 4.643452 13 H 1.087818 5.929580 2.463590 4.306867 5.315908 14 O 4.661878 3.705684 5.871225 4.822191 2.870423 15 S 4.886417 2.796198 5.550908 4.091436 2.325925 16 H 4.614364 3.713197 6.007194 4.921810 2.681947 17 O 4.859822 3.172320 5.116155 3.823218 3.032158 18 H 4.053644 5.028558 5.925154 5.577770 3.951674 19 H 4.932109 1.801023 5.557817 3.705840 1.083723 11 12 13 14 15 11 C 0.000000 12 H 2.658890 0.000000 13 H 4.590133 2.495502 0.000000 14 O 2.103019 4.039585 5.575314 0.000000 15 S 3.115855 4.880386 5.858393 1.451824 0.000000 16 H 1.084538 3.720842 5.570224 2.159851 3.050919 17 O 4.155695 5.302628 5.729610 2.613078 1.425872 18 H 1.083279 2.462400 4.776211 2.529862 3.811215 19 H 2.694805 4.934226 6.013932 2.775245 2.545673 16 17 18 19 16 H 0.000000 17 O 4.317348 0.000000 18 H 1.811516 4.809568 0.000000 19 H 2.098054 3.624580 3.719893 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 -2.515611 -1.170973 -0.231180 2 6 0 -1.427869 -1.401925 0.541386 3 6 0 -0.489682 -0.335163 0.880705 4 6 0 -0.762746 0.998577 0.352358 5 6 0 -1.935855 1.173640 -0.498386 6 6 0 -2.778595 0.149017 -0.766923 7 1 0 0.909953 -1.627011 1.871178 8 1 0 -3.219644 -1.966251 -0.476567 9 1 0 -1.214938 -2.393825 0.938910 10 6 0 0.678335 -0.620521 1.546248 11 6 0 0.129291 2.021915 0.524642 12 1 0 -2.109943 2.171806 -0.901212 13 1 0 -3.661613 0.279152 -1.388767 14 8 0 1.767316 1.132258 -0.449050 15 16 0 2.065503 -0.279612 -0.289364 16 1 0 0.886618 2.042028 1.300706 17 8 0 1.817056 -1.382091 -1.158804 18 1 0 0.057935 2.949604 -0.030151 19 1 0 1.244989 0.129552 2.085460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575057 0.8107506 0.6888723 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058300 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243014 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808448 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141888 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079288 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209048 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826409 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857452 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838216 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529613 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101523 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856481 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846397 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.645447 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808469 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848860 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621893 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852580 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 H 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826673 Mulliken charges: 1 1 C -0.058300 2 C -0.243014 3 C 0.191552 4 C -0.141888 5 C -0.079288 6 C -0.209048 7 H 0.173591 8 H 0.142548 9 H 0.161784 10 C -0.529613 11 C -0.101523 12 H 0.143519 13 H 0.153603 14 O -0.645447 15 S 1.191531 16 H 0.151140 17 O -0.621893 18 H 0.147420 19 H 0.173327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084248 2 C -0.081230 3 C 0.191552 4 C -0.141888 5 C 0.064231 6 C -0.055446 10 C -0.182696 11 C 0.197037 14 O -0.645447 15 S 1.191531 17 O -0.621893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4337 Y= 1.3977 Z= 2.4956 Tot= 2.8930 N-N= 3.410620283390D+02 E-N=-6.107042436048D+02 KE=-3.438851010529D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RPM6|ZDO|C8H8O2S1|CJC415|26-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,2.5154694815,-1.1712930887,0.2 308706856|C,1.4275144294,-1.4021353233,-0.5414279508|C,0.4894173962,-0 .3352521176,-0.8806158218|C,0.7628121491,0.9984865246,-0.3524365638|C, 1.936143758,1.1734321844,0.4980245733|C,2.7787832724,0.1486969797,0.76 64495777|H,-0.9106470564,-1.6269588876,-1.8706671194|H,3.2194343428,-1 .9666624966,0.4761598792|H,1.2143370581,-2.3940325762,-0.9388248975|C, -0.678796681,-0.6204793775,-1.5458697327|C,-0.1291036631,2.0219512732, -0.5245971098|H,2.1104807285,2.1716024395,0.9007323234|H,3.6619644843, 0.2787421353,1.3880818238|O,-1.7670450247,1.1326278024,0.4495391506|S, -2.0654909362,-0.2792082518,0.2900331968|H,-0.8866043779,2.0421213706, -1.3004894831|O,-1.8170182004,-1.3816576663,1.1595031836|H,-0.05747511 03,2.9496723993,0.0301065849|H,-1.2454560503,0.1296406764,-2.085011299 9||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=6.922e-009|RM SF=3.384e-008|Dipole=0.1704729,0.5497812,-0.981934|PG=C01 [X(C8H8O2S1) ]||@ KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 11:12:21 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5154694815,-1.1712930887,0.2308706856 C,0,1.4275144294,-1.4021353233,-0.5414279508 C,0,0.4894173962,-0.3352521176,-0.8806158218 C,0,0.7628121491,0.9984865246,-0.3524365638 C,0,1.936143758,1.1734321844,0.4980245733 C,0,2.7787832724,0.1486969797,0.7664495777 H,0,-0.9106470564,-1.6269588876,-1.8706671194 H,0,3.2194343428,-1.9666624966,0.4761598792 H,0,1.2143370581,-2.3940325762,-0.9388248975 C,0,-0.678796681,-0.6204793775,-1.5458697327 C,0,-0.1291036631,2.0219512732,-0.5245971098 H,0,2.1104807285,2.1716024395,0.9007323234 H,0,3.6619644843,0.2787421353,1.3880818238 O,0,-1.7670450247,1.1326278024,0.4495391506 S,0,-2.0654909362,-0.2792082518,0.2900331968 H,0,-0.8866043779,2.0421213706,-1.3004894831 O,0,-1.8170182004,-1.3816576663,1.1595031836 H,0,-0.0574751103,2.9496723993,0.0301065849 H,0,-1.2454560503,0.1296406764,-2.0850112999 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,14) 2.103 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0845 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.4518 calculate D2E/DX2 analytically ! ! R19 R(14,16) 2.1599 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8151 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5221 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6621 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6003 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3609 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0388 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5738 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4497 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5861 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0789 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0339 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5031 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.683 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9641 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.35 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2221 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.89 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3445 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.7956 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.4718 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 97.648 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 123.997 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.2076 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 100.1638 calculate D2E/DX2 analytically ! ! A26 A(16,11,18) 113.3652 calculate D2E/DX2 analytically ! ! A27 A(11,14,15) 121.3622 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 113.8454 calculate D2E/DX2 analytically ! ! A29 A(14,15,17) 130.471 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8434 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2442 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4658 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4466 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0886 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4886 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.791 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2139 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1753 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.1164 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9086 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.9675 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1696 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.09 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.6864 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.234 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -2.7019 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -160.3494 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -175.355 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 26.9975 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9554 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.6584 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.915 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.6988 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 59.3364 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -21.5375 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.4947 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) -113.4131 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 165.7131 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -6.2547 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3382 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.1019 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3024 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2575 calculate D2E/DX2 analytically ! ! D35 D(4,11,14,15) -39.9512 calculate D2E/DX2 analytically ! ! D36 D(18,11,14,15) -164.7307 calculate D2E/DX2 analytically ! ! D37 D(11,14,15,17) 102.0751 calculate D2E/DX2 analytically ! ! D38 D(16,14,15,17) 134.3307 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 2.515469 -1.171293 0.230871 2 6 0 1.427514 -1.402135 -0.541428 3 6 0 0.489417 -0.335252 -0.880616 4 6 0 0.762812 0.998487 -0.352437 5 6 0 1.936144 1.173432 0.498025 6 6 0 2.778783 0.148697 0.766450 7 1 0 -0.910647 -1.626959 -1.870667 8 1 0 3.219434 -1.966662 0.476160 9 1 0 1.214337 -2.394033 -0.938825 10 6 0 -0.678797 -0.620479 -1.545870 11 6 0 -0.129104 2.021951 -0.524597 12 1 0 2.110481 2.171602 0.900732 13 1 0 3.661964 0.278742 1.388082 14 8 0 -1.767045 1.132628 0.449539 15 16 0 -2.065491 -0.279208 0.290033 16 1 0 -0.886604 2.042121 -1.300489 17 8 0 -1.817018 -1.381658 1.159503 18 1 0 -0.057475 2.949672 0.030107 19 1 0 -1.245456 0.129641 -2.085011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457489 1.460587 0.000000 4 C 2.849561 2.498106 1.460334 0.000000 5 C 2.429964 2.823599 2.503956 1.459657 0.000000 6 C 1.448638 2.437530 2.861508 2.457272 1.353579 7 H 4.045042 2.698967 2.146832 3.463878 4.642963 8 H 1.090113 2.136622 3.457648 3.938740 3.392272 9 H 2.134532 1.089600 2.183455 3.472306 3.913099 10 C 3.696422 2.460983 1.374279 2.474585 3.772736 11 C 4.214417 3.761344 2.462869 1.368442 2.455807 12 H 3.433319 3.913805 3.476401 2.182394 1.090372 13 H 2.180869 3.397223 3.948295 3.457242 2.138020 14 O 4.867833 4.196695 3.002600 2.657317 3.703731 15 S 4.667388 3.762098 2.810892 3.169317 4.262218 16 H 4.923942 4.218320 2.778783 2.169920 3.457916 17 O 4.435883 3.663411 3.252183 3.821855 4.588274 18 H 4.862377 4.633581 3.452425 2.150892 2.710810 19 H 4.604378 3.445832 2.162517 2.791030 4.228966 6 7 8 9 10 6 C 0.000000 7 H 4.870240 0.000000 8 H 2.180181 4.762412 0.000000 9 H 3.438157 2.443827 2.491032 0.000000 10 C 4.230049 1.082704 4.593149 2.664198 0.000000 11 C 3.692112 3.967022 5.303137 4.634364 2.885758 12 H 2.134668 5.589001 4.305261 5.003206 4.643452 13 H 1.087818 5.929580 2.463590 4.306867 5.315908 14 O 4.661878 3.705684 5.871225 4.822191 2.870423 15 S 4.886417 2.796198 5.550908 4.091436 2.325925 16 H 4.614364 3.713197 6.007194 4.921810 2.681947 17 O 4.859822 3.172320 5.116155 3.823218 3.032158 18 H 4.053644 5.028558 5.925154 5.577770 3.951674 19 H 4.932109 1.801023 5.557817 3.705840 1.083723 11 12 13 14 15 11 C 0.000000 12 H 2.658890 0.000000 13 H 4.590133 2.495502 0.000000 14 O 2.103019 4.039585 5.575314 0.000000 15 S 3.115855 4.880386 5.858393 1.451824 0.000000 16 H 1.084538 3.720842 5.570224 2.159851 3.050919 17 O 4.155695 5.302628 5.729610 2.613078 1.425872 18 H 1.083279 2.462400 4.776211 2.529862 3.811215 19 H 2.694805 4.934226 6.013932 2.775245 2.545673 16 17 18 19 16 H 0.000000 17 O 4.317348 0.000000 18 H 1.811516 4.809568 0.000000 19 H 2.098054 3.624580 3.719893 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 -2.515611 -1.170973 -0.231180 2 6 0 -1.427869 -1.401925 0.541386 3 6 0 -0.489682 -0.335163 0.880705 4 6 0 -0.762746 0.998577 0.352358 5 6 0 -1.935855 1.173640 -0.498386 6 6 0 -2.778595 0.149017 -0.766923 7 1 0 0.909953 -1.627011 1.871178 8 1 0 -3.219644 -1.966251 -0.476567 9 1 0 -1.214938 -2.393825 0.938910 10 6 0 0.678335 -0.620521 1.546248 11 6 0 0.129291 2.021915 0.524642 12 1 0 -2.109943 2.171806 -0.901212 13 1 0 -3.661613 0.279152 -1.388767 14 8 0 1.767316 1.132258 -0.449050 15 16 0 2.065503 -0.279612 -0.289364 16 1 0 0.886618 2.042028 1.300706 17 8 0 1.817056 -1.382091 -1.158804 18 1 0 0.057935 2.949604 -0.030151 19 1 0 1.244989 0.129552 2.085460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575057 0.8107506 0.6888723 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0620283390 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825148772E-02 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058300 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243014 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808448 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141888 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079288 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209048 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826409 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857452 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838216 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529613 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101523 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856481 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846397 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.645447 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808469 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848860 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621893 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852580 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 H 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826673 Mulliken charges: 1 1 C -0.058300 2 C -0.243014 3 C 0.191552 4 C -0.141888 5 C -0.079288 6 C -0.209048 7 H 0.173591 8 H 0.142548 9 H 0.161784 10 C -0.529613 11 C -0.101523 12 H 0.143519 13 H 0.153603 14 O -0.645447 15 S 1.191531 16 H 0.151140 17 O -0.621893 18 H 0.147420 19 H 0.173327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084248 2 C -0.081230 3 C 0.191552 4 C -0.141888 5 C 0.064231 6 C -0.055446 10 C -0.182696 11 C 0.197037 14 O -0.645447 15 S 1.191531 17 O -0.621893 APT charges: 1 1 C 0.092183 2 C -0.377283 3 C 0.421770 4 C -0.389262 5 C 0.002262 6 C -0.388824 7 H 0.226170 8 H 0.172866 9 H 0.181020 10 C -0.820279 11 C 0.035343 12 H 0.161268 13 H 0.194629 14 O -0.518863 15 S 1.084106 16 H 0.133652 17 O -0.584842 18 H 0.187672 19 H 0.186403 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265049 2 C -0.196263 3 C 0.421770 4 C -0.389262 5 C 0.163530 6 C -0.194195 10 C -0.407706 11 C 0.356667 14 O -0.518863 15 S 1.084106 17 O -0.584842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4337 Y= 1.3977 Z= 2.4956 Tot= 2.8930 N-N= 3.410620283390D+02 E-N=-6.107042435768D+02 KE=-3.438851010940D+01 Exact polarizability: 132.263 0.514 127.163 18.906 -2.748 59.994 Approx polarizability: 99.473 5.277 124.268 19.028 1.582 50.909 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 --- -333.5367 -1.3295 -0.5964 -0.0220 0.3872 0.9030 Low frequencies --- 1.8964 63.4743 84.1255 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2405353 16.0800054 44.7140647 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 -- -333.5367 63.4743 84.1255 Red. masses -- 7.0649 7.4399 5.2916 Frc consts -- 0.4631 0.0177 0.0221 IR Inten -- 32.7136 1.6158 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 2 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 3 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 4 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 5 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 7 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 8 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 9 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 10 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 11 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 12 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 13 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 14 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 15 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 16 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 17 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 18 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 19 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 4 5 6 A A A Frequencies -- 115.1378 176.7736 224.0157 Red. masses -- 6.5563 8.9273 4.8682 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6427 1.3605 19.2359 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 8 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 9 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 10 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 11 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 12 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 13 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 14 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 15 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 16 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 17 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 18 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 19 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 7 8 9 A A A Frequencies -- 242.6937 295.1940 304.7198 Red. masses -- 3.9086 14.1869 9.0959 Frc consts -- 0.1356 0.7284 0.4976 IR Inten -- 0.1964 60.1282 71.1432 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 0.01 -0.03 0.02 2 6 -0.15 0.05 0.16 -0.02 0.00 0.04 -0.01 -0.01 0.05 3 6 -0.09 0.02 0.09 -0.04 0.04 0.02 0.04 -0.02 -0.04 4 6 -0.10 0.02 0.11 0.01 0.01 -0.04 0.06 0.02 0.03 5 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 0.01 -0.01 0.07 6 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 0.07 -0.04 -0.02 7 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 8 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 -0.03 -0.01 0.07 9 1 -0.28 0.10 0.37 -0.02 0.03 0.10 -0.06 0.02 0.14 10 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 0.08 -0.18 -0.16 11 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 -0.04 0.09 -0.04 12 1 -0.27 0.09 0.36 -0.15 0.01 0.15 -0.04 0.00 0.11 13 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 0.12 -0.04 -0.09 14 8 0.08 0.01 -0.03 0.27 0.22 0.48 0.34 0.09 -0.25 15 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.01 0.18 16 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 17 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 18 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 19 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 10 11 12 A A A Frequencies -- 348.7862 420.3165 434.7321 Red. masses -- 2.7517 2.6373 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2701 2.7062 9.3393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 5 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 8 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 9 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 10 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 11 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 12 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 13 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 14 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 15 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 16 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 17 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 19 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 13 14 15 A A A Frequencies -- 448.0499 490.0980 558.0273 Red. masses -- 2.8207 4.8933 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1143 0.6697 1.6887 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 8 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 9 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 10 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 11 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 12 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 13 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 14 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 15 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 16 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 17 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 19 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 16 17 18 A A A Frequencies -- 702.8761 711.0937 747.8097 Red. masses -- 1.1924 2.2615 1.1285 Frc consts -- 0.3471 0.6738 0.3718 IR Inten -- 23.6058 0.2228 5.8784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 0.03 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 8 1 -0.10 0.04 0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 9 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 10 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 11 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 -0.17 0.08 0.27 -0.13 0.06 0.22 0.06 -0.03 -0.11 13 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 14 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 15 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 1 -0.46 0.23 0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 17 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 18 1 0.36 -0.21 -0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 19 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 20 21 A A A Frequencies -- 812.5987 821.9250 853.9991 Red. masses -- 1.2638 5.8127 2.9232 Frc consts -- 0.4917 2.3136 1.2561 IR Inten -- 41.5142 3.1832 32.6320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 8 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 9 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 12 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 13 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 14 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 16 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 17 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 18 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 19 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 22 23 24 A A A Frequencies -- 894.0866 898.2644 948.7416 Red. masses -- 2.8678 1.9792 1.5131 Frc consts -- 1.3507 0.9409 0.8024 IR Inten -- 59.2694 44.1698 4.0278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 7 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 8 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 9 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 10 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 11 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 12 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 13 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 14 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 15 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 16 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 17 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 18 1 -0.08 0.15 0.16 -0.01 0.14 0.15 -0.32 -0.21 -0.22 19 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 25 26 27 A A A Frequencies -- 958.9931 962.0443 985.2737 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9128 2.9379 2.9919 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 8 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 9 1 -0.06 0.16 0.22 -0.22 0.03 0.27 0.21 -0.10 -0.34 10 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 0.01 0.01 0.00 11 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 12 1 -0.23 0.09 0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 13 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 14 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 19 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 28 29 30 A A A Frequencies -- 1037.4684 1054.7833 1106.1979 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2946 IR Inten -- 112.2614 6.1900 5.1999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 -0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 0.01 0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.10 -0.11 0.09 7 1 -0.39 0.06 0.52 0.08 0.00 -0.05 -0.05 -0.02 -0.04 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 9 1 -0.07 0.00 0.07 0.00 0.00 0.01 -0.50 -0.15 -0.30 10 6 0.09 -0.01 -0.08 -0.01 -0.01 0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 0.09 -0.03 -0.08 0.01 -0.01 0.01 12 1 -0.02 0.01 0.00 -0.04 0.02 0.02 -0.46 -0.25 -0.25 13 1 -0.01 -0.01 0.01 -0.01 -0.04 -0.01 0.03 -0.32 0.11 14 8 0.02 -0.07 0.00 0.02 -0.04 -0.01 0.00 0.00 0.00 15 16 0.00 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 16 1 -0.02 0.01 0.03 -0.50 0.29 0.47 0.02 0.05 0.00 17 8 0.01 0.04 0.03 0.01 0.04 0.03 0.00 0.00 0.00 18 1 -0.01 0.03 0.03 -0.43 0.23 0.41 -0.05 -0.02 -0.02 19 1 -0.46 -0.05 0.56 0.05 0.01 -0.08 0.05 -0.03 0.00 31 32 33 A A A Frequencies -- 1167.2166 1185.7583 1194.5108 Red. masses -- 1.3588 13.5005 1.0618 Frc consts -- 1.0907 11.1839 0.8926 IR Inten -- 6.2887 185.3530 2.8640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 8 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 9 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 10 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 12 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 13 1 0.13 0.54 -0.07 0.07 0.31 -0.04 0.14 0.62 -0.08 14 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 15 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 16 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 17 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 18 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 19 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 34 35 36 A A A Frequencies -- 1272.7791 1307.3461 1322.7613 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4720 20.4069 25.6491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.01 0.04 -0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 -0.03 -0.03 -0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 -0.04 0.02 -0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 -0.03 0.04 -0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 0.04 -0.02 0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 0.01 0.01 0.01 0.01 -0.05 0.02 7 1 -0.07 0.00 -0.02 0.52 0.24 0.34 0.14 0.08 0.10 8 1 0.05 -0.04 0.04 0.14 -0.15 0.13 -0.05 0.10 -0.06 9 1 0.57 0.27 0.30 0.07 0.03 0.04 0.08 0.06 0.04 10 6 -0.01 0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 11 6 -0.01 0.03 -0.02 0.00 0.00 0.01 -0.02 -0.02 0.00 12 1 -0.54 -0.19 -0.31 0.08 0.00 0.05 0.20 0.07 0.11 13 1 -0.03 -0.08 0.00 -0.03 -0.19 0.03 0.07 0.20 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 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 -0.03 -0.14 0.03 0.12 0.58 -0.16 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.05 0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 19 1 0.09 -0.11 0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 37 38 39 A A A Frequencies -- 1359.2616 1382.5844 1446.7290 Red. masses -- 1.8925 1.9372 6.5340 Frc consts -- 2.0601 2.1817 8.0575 IR Inten -- 5.7097 10.9786 22.7804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.16 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 8 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 9 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 10 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 11 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 12 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 13 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 19 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 40 41 42 A A A Frequencies -- 1575.2409 1650.1223 1661.8504 Red. masses -- 8.4143 9.6651 9.8385 Frc consts -- 12.3017 15.5056 16.0090 IR Inten -- 116.1824 76.1540 9.7627 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.17 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 8 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 9 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 10 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 11 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 12 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 13 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 14 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 15 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 19 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 43 44 45 A A A Frequencies -- 1735.5488 2708.0643 2717.0953 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0523 4.7360 4.7625 IR Inten -- 37.1668 39.7843 50.7788 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 8 1 -0.02 0.26 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 9 1 0.04 0.18 -0.03 0.00 0.01 0.00 0.01 -0.06 0.02 10 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 11 6 0.01 0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 12 1 -0.10 0.13 -0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 13 1 -0.08 0.22 -0.12 0.01 0.00 0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.01 -0.02 0.56 0.06 0.56 0.01 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 -0.01 0.01 -0.53 0.29 0.00 0.00 0.00 19 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.44 0.52 0.42 46 47 48 A A A Frequencies -- 2744.2746 2747.3623 2756.1454 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8561 53.2103 80.6082 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 8 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 9 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 13 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 19 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 49 50 51 A A A Frequencies -- 2761.7791 2765.5194 2775.9026 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.2981 203.1422 125.4019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 6 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 7 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 8 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 9 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 11 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 12 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 13 1 0.23 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.38 0.01 0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 19 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 ------------------- - 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 8 and mass 15.99491 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.829532226.012792619.84867 X 0.99948 0.01443 0.02897 Y -0.01347 0.99936 -0.03328 Z -0.02943 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65751 0.81075 0.68887 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.1 (Joules/Mol) 82.82961 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.33 121.04 165.66 254.34 322.31 (Kelvin) 349.18 424.72 438.42 501.82 604.74 625.48 644.64 705.14 802.88 1011.28 1023.10 1075.93 1169.15 1182.57 1228.71 1286.39 1292.40 1365.03 1379.78 1384.17 1417.59 1492.68 1517.60 1591.57 1679.36 1706.04 1718.63 1831.24 1880.98 1903.16 1955.67 1989.23 2081.52 2266.42 2374.15 2391.03 2497.06 3896.30 3909.29 3948.39 3952.84 3965.47 3973.58 3978.96 3993.90 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.187 99.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.779 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721251D-44 -44.141913 -101.640512 Total V=0 0.373712D+17 16.572537 38.159677 Vib (Bot) 0.933994D-58 -58.029656 -133.618221 Vib (Bot) 1 0.325197D+01 0.512147 1.179262 Vib (Bot) 2 0.244645D+01 0.388536 0.894638 Vib (Bot) 3 0.177685D+01 0.249652 0.574845 Vib (Bot) 4 0.113746D+01 0.055935 0.128796 Vib (Bot) 5 0.881493D+00 -0.054781 -0.126138 Vib (Bot) 6 0.806939D+00 -0.093159 -0.214507 Vib (Bot) 7 0.645975D+00 -0.189784 -0.436994 Vib (Bot) 8 0.622436D+00 -0.205905 -0.474114 Vib (Bot) 9 0.529392D+00 -0.276222 -0.636025 Vib (Bot) 10 0.417654D+00 -0.379183 -0.873101 Vib (Bot) 11 0.399312D+00 -0.398688 -0.918013 Vib (Bot) 12 0.383347D+00 -0.416408 -0.958816 Vib (Bot) 13 0.338283D+00 -0.470720 -1.083873 Vib (Bot) 14 0.279056D+00 -0.554308 -1.276342 Vib (V=0) 0.483943D+03 2.684795 6.181968 Vib (V=0) 1 0.379019D+01 0.578661 1.332416 Vib (V=0) 2 0.299702D+01 0.476690 1.097619 Vib (V=0) 3 0.234586D+01 0.370303 0.852654 Vib (V=0) 4 0.174250D+01 0.241173 0.555322 Vib (V=0) 5 0.151342D+01 0.179961 0.414375 Vib (V=0) 6 0.144929D+01 0.161155 0.371074 Vib (V=0) 7 0.131687D+01 0.119544 0.275261 Vib (V=0) 8 0.129839D+01 0.113405 0.261125 Vib (V=0) 9 0.122819D+01 0.089264 0.205539 Vib (V=0) 10 0.115149D+01 0.061259 0.141054 Vib (V=0) 11 0.113988D+01 0.056860 0.130925 Vib (V=0) 12 0.113004D+01 0.053095 0.122256 Vib (V=0) 13 0.110368D+01 0.042845 0.098654 Vib (V=0) 14 0.107260D+01 0.030438 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902045D+06 5.955228 13.712420 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000006 -0.000000017 -0.000000003 2 6 0.000000009 -0.000000041 0.000000000 3 6 -0.000000010 -0.000000048 -0.000000050 4 6 -0.000000057 0.000000077 -0.000000036 5 6 0.000000039 0.000000052 0.000000053 6 6 0.000000036 -0.000000012 0.000000025 7 1 0.000000009 -0.000000011 -0.000000019 8 1 0.000000000 0.000000005 -0.000000003 9 1 -0.000000004 0.000000003 -0.000000003 10 6 0.000000037 0.000000014 -0.000000014 11 6 0.000000076 -0.000000006 -0.000000067 12 1 -0.000000003 -0.000000003 -0.000000002 13 1 0.000000000 0.000000000 0.000000000 14 8 -0.000000093 -0.000000039 0.000000066 15 16 -0.000000023 0.000000018 0.000000045 16 1 0.000000006 0.000000032 -0.000000010 17 8 -0.000000018 -0.000000023 0.000000025 18 1 0.000000007 0.000000005 0.000000006 19 1 -0.000000005 -0.000000006 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000093 RMS 0.000000032 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 0.000000217 RMS 0.000000049 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 --- -0.03911 0.00558 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03445 0.06440 0.07426 0.08136 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14969 0.16478 Eigenvalues --- 0.19684 0.24028 0.26150 0.26251 0.26429 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31185 0.40347 0.41842 0.44152 0.46895 Eigenvalues --- 0.49350 0.60787 0.64173 0.67700 0.70873 Eigenvalues --- 0.89976 Eigenvectors required to have negative eigenvalues: R15 D20 D26 D29 D18 1 -0.70901 0.30531 -0.29619 -0.25694 0.23903 R19 R18 A29 R7 D17 1 -0.17501 0.14836 -0.13240 0.12583 -0.11688 Angle between quadratic step and forces= 95.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.59701 0.00000 0.00000 0.00000 0.00000 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58598 0.00000 0.00000 0.00000 0.00000 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R14 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R15 3.97413 0.00000 0.00000 0.00000 0.00000 3.97413 R16 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 2.74355 0.00000 0.00000 0.00000 0.00000 2.74355 R19 4.08153 0.00000 0.00000 0.00000 0.00000 4.08153 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A20 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A22 1.70428 0.00000 0.00000 0.00000 0.00000 1.70428 A23 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A24 2.13293 0.00000 0.00000 0.00000 0.00000 2.13293 A25 1.74819 0.00000 0.00000 0.00000 0.00000 1.74819 A26 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A27 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A28 1.98698 0.00000 0.00000 0.00000 0.00000 1.98698 A29 2.27715 0.00000 0.00000 0.00000 0.00000 2.27715 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D5 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D6 3.13267 0.00000 0.00000 0.00000 0.00000 3.13267 D7 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D8 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D9 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D10 -3.02145 0.00000 0.00000 0.00000 0.00000 -3.02145 D11 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D12 0.12161 0.00000 0.00000 0.00000 0.00000 0.12161 D13 -0.02041 0.00000 0.00000 0.00000 0.00000 -0.02041 D14 -3.03844 0.00000 0.00000 0.00000 0.00000 -3.03844 D15 2.99649 0.00000 0.00000 0.00000 0.00000 2.99649 D16 -0.02154 0.00000 0.00000 0.00000 0.00000 -0.02154 D17 -0.04716 0.00000 0.00000 0.00000 0.00000 -0.04716 D18 -2.79862 0.00000 0.00000 0.00000 0.00000 -2.79862 D19 -3.06052 0.00000 0.00000 0.00000 0.00000 -3.06052 D20 0.47119 0.00000 0.00000 0.00000 0.00000 0.47120 D21 0.03413 0.00000 0.00000 0.00000 0.00000 0.03413 D22 -3.11818 0.00000 0.00000 0.00000 0.00000 -3.11818 D23 3.05284 0.00000 0.00000 0.00000 0.00000 3.05284 D24 -0.09946 0.00000 0.00000 0.00000 0.00000 -0.09946 D25 1.03562 0.00000 0.00000 0.00000 0.00000 1.03562 D26 -0.37590 0.00000 0.00000 0.00000 0.00000 -0.37590 D27 2.90588 0.00000 0.00000 0.00000 0.00000 2.90588 D28 -1.97943 0.00000 0.00000 0.00000 0.00000 -1.97943 D29 2.89224 0.00000 0.00000 0.00000 0.00000 2.89224 D30 -0.10917 0.00000 0.00000 0.00000 0.00000 -0.10917 D31 -0.02336 0.00000 0.00000 0.00000 0.00000 -0.02336 D32 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D33 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D34 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D35 -0.69728 0.00000 0.00000 0.00000 0.00000 -0.69728 D36 -2.87509 0.00000 0.00000 0.00000 0.00000 -2.87509 D37 1.78155 0.00000 0.00000 0.00000 0.00000 1.78155 D38 2.34451 0.00000 0.00000 0.00000 0.00000 2.34451 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy= 1.406850D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 2.103 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0845 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,15) 1.4518 -DE/DX = 0.0 ! ! R19 R(14,16) 2.1599 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6621 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0388 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5738 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4497 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5861 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0789 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0339 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5031 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.683 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9641 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.89 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3445 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7956 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4718 -DE/DX = 0.0 ! ! A22 A(4,11,14) 97.648 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.997 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.2076 -DE/DX = 0.0 ! ! A25 A(14,11,18) 100.1638 -DE/DX = 0.0 ! ! A26 A(16,11,18) 113.3652 -DE/DX = 0.0 ! ! A27 A(11,14,15) 121.3622 -DE/DX = 0.0 ! ! A28 A(15,14,16) 113.8454 -DE/DX = 0.0 ! ! A29 A(14,15,17) 130.471 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8434 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2442 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4658 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4466 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0886 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4886 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.791 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2139 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1753 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1164 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9086 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9675 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1696 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.09 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6864 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.234 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7019 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -160.3494 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.355 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 26.9975 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9554 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6584 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.915 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6988 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 59.3364 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -21.5375 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.4947 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) -113.4131 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 165.7131 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -6.2547 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3382 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1019 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3024 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2575 -DE/DX = 0.0 ! ! D35 D(4,11,14,15) -39.9512 -DE/DX = 0.0 ! ! D36 D(18,11,14,15) -164.7307 -DE/DX = 0.0 ! ! D37 D(11,14,15,17) 102.0751 -DE/DX = 0.0 ! ! D38 D(16,14,15,17) 134.3307 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RPM6|ZDO|C8H8O2S1|CJC415|26-Jan-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,2.5154694815,-1.1712930887,0.2308706856|C,1. 4275144294,-1.4021353233,-0.5414279508|C,0.4894173962,-0.3352521176,-0 .8806158218|C,0.7628121491,0.9984865246,-0.3524365638|C,1.936143758,1. 1734321844,0.4980245733|C,2.7787832724,0.1486969797,0.7664495777|H,-0. 9106470564,-1.6269588876,-1.8706671194|H,3.2194343428,-1.9666624966,0. 4761598792|H,1.2143370581,-2.3940325762,-0.9388248975|C,-0.678796681,- 0.6204793775,-1.5458697327|C,-0.1291036631,2.0219512732,-0.5245971098| H,2.1104807285,2.1716024395,0.9007323234|H,3.6619644843,0.2787421353,1 .3880818238|O,-1.7670450247,1.1326278024,0.4495391506|S,-2.0654909362, 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 11:12:25 2018.