Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7744. 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 13-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercis e 3\endo guess TS PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- endo guess TS PM6 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.5563 -1.10656 -0.26491 C -1.49209 -1.39049 0.52398 C -0.51667 -0.36694 0.88912 C -0.72825 0.97868 0.37423 C -1.87165 1.21238 -0.49657 C -2.75345 0.22663 -0.79166 H -3.28863 -1.86942 -0.52917 H -1.32878 -2.39333 0.91651 H -1.99636 2.22041 -0.89286 H -3.61808 0.40136 -1.42763 C 0.21117 1.96406 0.57338 H 0.91206 1.96396 1.40252 H 0.18368 2.90032 0.02751 C 0.62804 -0.70704 1.56913 H 1.22527 0.00888 2.11679 H 0.82753 -1.72731 1.86482 O 1.76026 1.13302 -0.38541 S 2.0652 -0.28891 -0.30696 O 1.80415 -1.35135 -1.21801 Add virtual bond connecting atoms O17 and C11 Dist= 3.78D+00. Add virtual bond connecting atoms O17 and H12 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3548 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.447 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4603 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4562 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3742 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4561 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3759 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3551 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0857 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0841 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.0024 calculate D2E/DX2 analytically ! ! R16 R(12,17) 2.1463 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0813 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0808 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4564 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4237 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8027 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.4835 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.713 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5606 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3694 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0697 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.531 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.4426 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 121.6472 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2842 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7566 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5141 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.631 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.1017 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.263 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1522 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.9864 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8602 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 123.4522 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 121.8902 calculate D2E/DX2 analytically ! ! A21 A(4,11,17) 99.3037 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.64 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 97.8709 calculate D2E/DX2 analytically ! ! A24 A(3,14,15) 123.1522 calculate D2E/DX2 analytically ! ! A25 A(3,14,16) 121.5168 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 112.6129 calculate D2E/DX2 analytically ! ! A27 A(11,17,18) 122.779 calculate D2E/DX2 analytically ! ! A28 A(12,17,18) 114.5741 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 130.9756 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8804 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.32 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.4287 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.3709 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1706 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.4369 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.8729 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2654 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0501 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -172.9976 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.7577 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) 7.1945 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.6085 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.9917 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 171.3503 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,11) -1.0329 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,15) -161.0297 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,16) -1.1 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,15) 26.2137 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) -173.8566 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 2.3686 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.3783 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.771 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,9) -5.9759 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,12) -25.7469 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,13) 166.532 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,17) 61.1433 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,12) 162.0398 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,13) -5.6812 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,17) -111.07 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.4852 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 178.9228 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.2926 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.2994 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,18) -39.9568 calculate D2E/DX2 analytically ! ! D36 D(13,11,17,18) -164.2255 calculate D2E/DX2 analytically ! ! D37 D(11,17,18,19) 100.8284 calculate D2E/DX2 analytically ! ! D38 D(12,17,18,19) 133.9837 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 -2.556302 -1.106559 -0.264910 2 6 0 -1.492088 -1.390485 0.523980 3 6 0 -0.516670 -0.366939 0.889116 4 6 0 -0.728252 0.978680 0.374234 5 6 0 -1.871650 1.212376 -0.496571 6 6 0 -2.753446 0.226632 -0.791655 7 1 0 -3.288631 -1.869420 -0.529174 8 1 0 -1.328779 -2.393333 0.916509 9 1 0 -1.996359 2.220407 -0.892863 10 1 0 -3.618077 0.401359 -1.427628 11 6 0 0.211173 1.964059 0.573382 12 1 0 0.912056 1.963958 1.402516 13 1 0 0.183682 2.900320 0.027505 14 6 0 0.628035 -0.707039 1.569132 15 1 0 1.225265 0.008881 2.116789 16 1 0 0.827529 -1.727312 1.864815 17 8 0 1.760258 1.133016 -0.385410 18 16 0 2.065201 -0.288909 -0.306960 19 8 0 1.804154 -1.351351 -1.218010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354811 0.000000 3 C 2.457420 1.460278 0.000000 4 C 2.845785 2.493755 1.456215 0.000000 5 C 2.428966 2.821432 2.500067 1.456116 0.000000 6 C 1.446971 2.436593 2.860155 2.454849 1.355113 7 H 1.089999 2.136839 3.457277 3.934890 3.392103 8 H 2.135029 1.089244 2.183242 3.467732 3.910581 9 H 3.431700 3.911557 3.472649 2.180715 1.090287 10 H 2.180160 3.396956 3.946683 3.454142 2.138837 11 C 4.217860 3.762513 2.462315 1.375918 2.459264 12 H 4.923199 4.219481 2.781711 2.172268 3.452597 13 H 4.862931 4.633109 3.450775 2.155121 2.710756 14 C 3.696394 2.460561 1.374205 2.471628 3.768250 15 H 4.606186 3.446632 2.163968 2.791637 4.227166 16 H 4.046156 2.700354 2.146969 3.459000 4.637184 17 O 4.864453 4.215780 3.009765 2.606446 3.634475 18 S 4.693465 3.815526 2.846532 3.142322 4.217654 19 O 4.470112 3.728441 3.285616 3.791750 4.539241 6 7 8 9 10 6 C 0.000000 7 H 2.179163 0.000000 8 H 3.436818 2.491085 0.000000 9 H 2.135079 4.304523 5.000609 0.000000 10 H 1.087464 2.464182 4.306526 2.494971 0.000000 11 C 3.697424 5.306583 4.634226 2.662477 4.594478 12 H 4.611788 6.005996 4.923772 3.713948 5.565387 13 H 4.055410 5.925983 5.576794 2.462100 4.776567 14 C 4.228412 4.592852 2.664325 4.638836 5.313999 15 H 4.933214 5.559172 3.706001 4.932313 6.014557 16 H 4.868071 4.763838 2.447965 5.582438 5.927464 17 O 4.621698 5.875931 4.865417 3.943615 5.527027 18 S 4.870326 5.586673 4.176671 4.810012 5.833697 19 O 4.841852 5.165206 3.931560 5.225617 5.702326 11 12 13 14 15 11 C 0.000000 12 H 1.085680 0.000000 13 H 1.084123 1.816028 0.000000 14 C 2.880982 2.691218 3.948050 0.000000 15 H 2.689463 2.104902 3.716238 1.081274 0.000000 16 H 3.959029 3.721067 5.020481 1.080825 1.798903 17 O 2.002393 2.146297 2.404050 2.913411 2.794798 18 S 3.047669 3.054089 3.717951 2.400000 2.582389 19 O 4.091286 4.319059 4.717409 3.092985 3.647770 16 17 18 19 16 H 0.000000 17 O 3.756990 0.000000 18 S 2.883998 1.456371 0.000000 19 O 3.255603 2.620540 1.423707 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 -2.556302 -1.106559 -0.264910 2 6 0 -1.492088 -1.390485 0.523980 3 6 0 -0.516670 -0.366939 0.889116 4 6 0 -0.728252 0.978680 0.374234 5 6 0 -1.871650 1.212376 -0.496571 6 6 0 -2.753446 0.226632 -0.791655 7 1 0 -3.288631 -1.869420 -0.529174 8 1 0 -1.328779 -2.393333 0.916509 9 1 0 -1.996359 2.220407 -0.892863 10 1 0 -3.618077 0.401359 -1.427628 11 6 0 0.211173 1.964059 0.573382 12 1 0 0.912056 1.963958 1.402516 13 1 0 0.183682 2.900320 0.027505 14 6 0 0.628035 -0.707039 1.569132 15 1 0 1.225265 0.008881 2.116789 16 1 0 0.827529 -1.727312 1.864815 17 8 0 1.760258 1.133016 -0.385410 18 16 0 2.065201 -0.288909 -0.306960 19 8 0 1.804154 -1.351351 -1.218010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6536094 0.8074897 0.6942812 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 341.1939777047 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) = -0.503740078398E-02 A.U. after 22 cycles NFock= 21 Conv=0.88D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=9.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.01D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.03D-05 Max=3.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.84D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.34D-06 Max=2.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.23D-07 Max=5.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.38D-07 Max=1.45D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.95D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.79D-09 Max=5.19D-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 -- -1.16906 -1.09746 -1.08417 -1.01335 -0.98680 Alpha occ. eigenvalues -- -0.90050 -0.84437 -0.77141 -0.75016 -0.71333 Alpha occ. eigenvalues -- -0.63113 -0.60887 -0.58887 -0.56820 -0.54582 Alpha occ. eigenvalues -- -0.53564 -0.52465 -0.51725 -0.50977 -0.49445 Alpha occ. eigenvalues -- -0.47795 -0.45351 -0.44415 -0.43187 -0.42724 Alpha occ. eigenvalues -- -0.39689 -0.37461 -0.34293 -0.30788 Alpha virt. eigenvalues -- -0.03036 -0.01390 0.01952 0.03312 0.04586 Alpha virt. eigenvalues -- 0.09473 0.10291 0.14424 0.14600 0.16282 Alpha virt. eigenvalues -- 0.17243 0.18422 0.18880 0.19557 0.20829 Alpha virt. eigenvalues -- 0.20993 0.21219 0.21599 0.21704 0.22552 Alpha virt. eigenvalues -- 0.22793 0.22939 0.23671 0.27962 0.28939 Alpha virt. eigenvalues -- 0.29490 0.30113 0.33111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057414 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.246035 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.802250 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.171022 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.070536 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216573 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.858797 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839377 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858822 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846991 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.071564 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853249 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 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 0.854185 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.536893 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.829956 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.828127 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.631200 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.819460 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.607549 Mulliken charges: 1 1 C -0.057414 2 C -0.246035 3 C 0.197750 4 C -0.171022 5 C -0.070536 6 C -0.216573 7 H 0.141203 8 H 0.160623 9 H 0.141178 10 H 0.153009 11 C -0.071564 12 H 0.146751 13 H 0.145815 14 C -0.536893 15 H 0.170044 16 H 0.171873 17 O -0.631200 18 S 1.180540 19 O -0.607549 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083789 2 C -0.085412 3 C 0.197750 4 C -0.171022 5 C 0.070641 6 C -0.063564 11 C 0.221002 14 C -0.194975 17 O -0.631200 18 S 1.180540 19 O -0.607549 APT charges: 1 1 C -0.057414 2 C -0.246035 3 C 0.197750 4 C -0.171022 5 C -0.070536 6 C -0.216573 7 H 0.141203 8 H 0.160623 9 H 0.141178 10 H 0.153009 11 C -0.071564 12 H 0.146751 13 H 0.145815 14 C -0.536893 15 H 0.170044 16 H 0.171873 17 O -0.631200 18 S 1.180540 19 O -0.607549 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.083789 2 C -0.085412 3 C 0.197750 4 C -0.171022 5 C 0.070641 6 C -0.063564 11 C 0.221002 14 C -0.194975 17 O -0.631200 18 S 1.180540 19 O -0.607549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0047 Y= 1.5071 Z= 2.2661 Tot= 2.7215 N-N= 3.411939777047D+02 E-N=-6.109736923134D+02 KE=-3.439976839831D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.380 4.451 122.614 18.187 2.132 54.231 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 0.000000318 -0.000001789 -0.000000582 2 6 0.000000505 -0.000000129 -0.000000096 3 6 0.000003229 0.000001475 0.000004085 4 6 0.000001717 -0.000002359 -0.000000653 5 6 -0.000000461 -0.000001267 -0.000000046 6 6 -0.000000075 0.000003072 0.000000869 7 1 0.000000109 -0.000000215 0.000000185 8 1 -0.000000487 -0.000001062 0.000000397 9 1 0.000000265 -0.000000095 -0.000000176 10 1 0.000000505 0.000000231 -0.000000080 11 6 0.000394322 -0.000209211 -0.000246401 12 1 0.000001468 -0.000002434 0.000003832 13 1 -0.000000847 -0.000002390 0.000000395 14 6 0.003412559 0.000994659 -0.004456157 15 1 -0.000001989 -0.000000295 -0.000000399 16 1 -0.000002859 0.000000943 0.000001294 17 8 -0.000394009 0.000215022 0.000237076 18 16 -0.003413553 -0.000980177 0.004475361 19 8 -0.000000716 -0.000013977 -0.000018903 ------------------------------------------------------------------- Cartesian Forces: Max 0.004475361 RMS 0.001073219 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 0.012764902 RMS 0.002812958 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 --- -0.07662 0.00684 0.00834 0.00899 0.01110 Eigenvalues --- 0.01648 0.01662 0.01984 0.02262 0.02311 Eigenvalues --- 0.02475 0.02703 0.02907 0.03044 0.03306 Eigenvalues --- 0.03698 0.06387 0.07562 0.07892 0.08564 Eigenvalues --- 0.09462 0.10295 0.10802 0.10943 0.11158 Eigenvalues --- 0.11260 0.13782 0.14835 0.14987 0.16490 Eigenvalues --- 0.19206 0.20841 0.24398 0.26263 0.26366 Eigenvalues --- 0.26794 0.27169 0.27483 0.27948 0.28063 Eigenvalues --- 0.29644 0.40517 0.41374 0.43048 0.46017 Eigenvalues --- 0.48830 0.57164 0.63829 0.66584 0.70482 Eigenvalues --- 0.80702 Eigenvectors required to have negative eigenvalues: R15 D19 D25 D28 D17 1 -0.65603 0.29230 -0.28198 -0.23867 0.22381 R19 R16 R7 A29 R9 1 0.20253 -0.16497 0.16172 -0.13895 0.13522 RFO step: Lambda0=1.478722979D-03 Lambda=-2.30927180D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03964025 RMS(Int)= 0.00077560 Iteration 2 RMS(Cart)= 0.00119636 RMS(Int)= 0.00025653 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00025652 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56022 0.00034 0.00000 -0.00158 -0.00158 2.55864 R2 2.73438 0.00061 0.00000 0.00326 0.00326 2.73763 R3 2.05980 0.00000 0.00000 0.00022 0.00022 2.06002 R4 2.75952 -0.00024 0.00000 0.00068 0.00068 2.76020 R5 2.05837 0.00000 0.00000 0.00072 0.00072 2.05909 R6 2.75185 -0.00259 0.00000 0.00780 0.00780 2.75965 R7 2.59687 0.00039 0.00000 0.00060 0.00060 2.59747 R8 2.75166 -0.00033 0.00000 0.00737 0.00737 2.75903 R9 2.60011 -0.00240 0.00000 -0.01527 -0.01527 2.58484 R10 2.56079 0.00027 0.00000 -0.00314 -0.00314 2.55765 R11 2.06034 0.00000 0.00000 0.00018 0.00018 2.06052 R12 2.05501 0.00000 0.00000 0.00073 0.00073 2.05574 R13 2.05164 -0.00014 0.00000 -0.00290 -0.00269 2.04894 R14 2.04870 0.00000 0.00000 -0.00212 -0.00212 2.04657 R15 3.78397 -0.00399 0.00000 0.18737 0.18735 3.97133 R16 4.05591 -0.00074 0.00000 0.02455 0.02447 4.08038 R17 2.04331 0.00000 0.00000 0.00481 0.00481 2.04812 R18 2.04246 0.00000 0.00000 0.00347 0.00347 2.04593 R19 2.75214 0.00050 0.00000 -0.00938 -0.00938 2.74277 R20 2.69042 0.00002 0.00000 0.00451 0.00451 2.69493 A1 2.10841 0.00006 0.00000 0.00010 0.00010 2.10850 A2 2.12029 -0.00003 0.00000 0.00079 0.00079 2.12108 A3 2.05448 -0.00003 0.00000 -0.00089 -0.00089 2.05359 A4 2.12163 -0.00076 0.00000 0.00087 0.00087 2.12250 A5 2.11830 0.00038 0.00000 -0.00017 -0.00017 2.11812 A6 2.04325 0.00038 0.00000 -0.00069 -0.00069 2.04256 A7 2.05130 0.00054 0.00000 0.00082 0.00082 2.05212 A8 2.10212 0.00260 0.00000 -0.00049 -0.00049 2.10163 A9 2.12314 -0.00335 0.00000 -0.00075 -0.00076 2.12239 A10 2.06445 0.00106 0.00000 -0.00398 -0.00398 2.06047 A11 2.10760 -0.00641 0.00000 0.00567 0.00567 2.11327 A12 2.10337 0.00517 0.00000 -0.00101 -0.00102 2.10235 A13 2.12286 -0.00096 0.00000 0.00109 0.00109 2.12395 A14 2.04381 0.00047 0.00000 -0.00265 -0.00266 2.04115 A15 2.11644 0.00047 0.00000 0.00159 0.00158 2.11802 A16 2.09705 0.00000 0.00000 0.00123 0.00122 2.09828 A17 2.05925 0.00000 0.00000 -0.00176 -0.00176 2.05749 A18 2.12686 0.00000 0.00000 0.00053 0.00053 2.12740 A19 2.15465 0.00140 0.00000 0.01249 0.01116 2.16580 A20 2.12739 0.00090 0.00000 0.00579 0.00523 2.13262 A21 1.73318 -0.01276 0.00000 -0.03243 -0.03227 1.70090 A22 1.98339 -0.00173 0.00000 -0.00416 -0.00513 1.97827 A23 1.70817 0.00948 0.00000 0.03505 0.03517 1.74334 A24 2.14941 0.00000 0.00000 -0.00609 -0.00630 2.14311 A25 2.12087 0.00000 0.00000 -0.00282 -0.00303 2.11784 A26 1.96547 0.00000 0.00000 -0.00184 -0.00206 1.96340 A27 2.14290 -0.00930 0.00000 -0.02160 -0.02231 2.12059 A28 1.99970 -0.00675 0.00000 -0.00977 -0.00880 1.99089 A29 2.28596 -0.00001 0.00000 -0.00905 -0.00905 2.27691 D1 0.01537 0.00061 0.00000 -0.00054 -0.00054 0.01483 D2 -3.12973 0.00120 0.00000 0.00134 0.00134 -3.12838 D3 -3.13162 -0.00013 0.00000 -0.00071 -0.00071 -3.13233 D4 0.00647 0.00046 0.00000 0.00117 0.00117 0.00765 D5 -0.00298 -0.00049 0.00000 0.00033 0.00033 -0.00265 D6 3.13176 -0.00059 0.00000 -0.00016 -0.00016 3.13160 D7 -3.13937 0.00023 0.00000 0.00049 0.00049 -3.13889 D8 -0.00463 0.00012 0.00000 -0.00001 -0.00001 -0.00464 D9 0.00088 0.00037 0.00000 -0.00146 -0.00147 -0.00059 D10 -3.01938 0.00249 0.00000 0.00246 0.00245 -3.01692 D11 -3.13736 -0.00020 0.00000 -0.00327 -0.00327 -3.14063 D12 0.12557 0.00193 0.00000 0.00065 0.00065 0.12622 D13 -0.02807 -0.00146 0.00000 0.00368 0.00368 -0.02440 D14 -3.03673 -0.00030 0.00000 -0.00207 -0.00208 -3.03880 D15 2.99063 -0.00316 0.00000 -0.00027 -0.00027 2.99035 D16 -0.01803 -0.00201 0.00000 -0.00602 -0.00603 -0.02405 D17 -2.81050 -0.00096 0.00000 0.01333 0.01330 -2.79719 D18 -0.01920 -0.00096 0.00000 -0.02550 -0.02546 -0.04466 D19 0.45751 0.00096 0.00000 0.01731 0.01727 0.47479 D20 -3.03437 0.00096 0.00000 -0.02152 -0.02149 -3.05586 D21 0.04134 0.00161 0.00000 -0.00404 -0.00404 0.03730 D22 -3.11329 0.00105 0.00000 -0.00242 -0.00242 -3.11570 D23 3.05033 -0.00046 0.00000 0.00222 0.00221 3.05254 D24 -0.10430 -0.00102 0.00000 0.00384 0.00383 -0.10047 D25 -0.44937 -0.00150 0.00000 0.07038 0.07041 -0.37896 D26 2.90653 -0.00477 0.00000 -0.01336 -0.01341 2.89312 D27 1.06715 -0.00789 0.00000 -0.03592 -0.03589 1.03126 D28 2.82813 0.00002 0.00000 0.06470 0.06473 2.89286 D29 -0.09916 -0.00325 0.00000 -0.01903 -0.01909 -0.11825 D30 -1.93854 -0.00637 0.00000 -0.04159 -0.04157 -1.98011 D31 -0.02592 -0.00063 0.00000 0.00196 0.00196 -0.02397 D32 3.12279 -0.00052 0.00000 0.00248 0.00248 3.12527 D33 3.12925 -0.00004 0.00000 0.00030 0.00030 3.12954 D34 -0.00522 0.00007 0.00000 0.00082 0.00082 -0.00440 D35 -0.69738 0.00012 0.00000 0.00277 0.00203 -0.69535 D36 -2.86628 -0.00004 0.00000 -0.00453 -0.00415 -2.87042 D37 1.75979 0.00081 0.00000 0.02054 0.02095 1.78074 D38 2.33846 -0.00080 0.00000 0.00717 0.00676 2.34522 Item Value Threshold Converged? Maximum Force 0.012765 0.000450 NO RMS Force 0.002813 0.000300 NO Maximum Displacement 0.137443 0.001800 NO RMS Displacement 0.040427 0.001200 NO Predicted change in Energy=-4.422232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.543554 -1.105552 -0.278556 2 6 0 -1.472353 -1.385773 0.500705 3 6 0 -0.507950 -0.354936 0.875887 4 6 0 -0.737649 0.998843 0.378772 5 6 0 -1.893987 1.226988 -0.482899 6 6 0 -2.761849 0.233652 -0.786092 7 1 0 -3.267139 -1.874121 -0.550739 8 1 0 -1.292859 -2.392393 0.877237 9 1 0 -2.034325 2.238935 -0.863951 10 1 0 -3.632643 0.403529 -1.415596 11 6 0 0.179896 1.992062 0.585198 12 1 0 0.927956 1.974882 1.369874 13 1 0 0.146403 2.929907 0.044629 14 6 0 0.645690 -0.691141 1.543261 15 1 0 1.227762 0.027717 2.108153 16 1 0 0.846837 -1.712455 1.840933 17 8 0 1.800273 1.072751 -0.387269 18 16 0 2.053926 -0.350469 -0.258067 19 8 0 1.782665 -1.424083 -1.156685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353973 0.000000 3 C 2.457610 1.460636 0.000000 4 C 2.849887 2.498209 1.460343 0.000000 5 C 2.429905 2.823433 2.503973 1.460015 0.000000 6 C 1.448693 2.437454 2.861585 2.457603 1.353451 7 H 1.090118 2.136651 3.457790 3.939065 3.392201 8 H 2.134492 1.089623 2.183418 3.472349 3.912959 9 H 3.433307 3.913644 3.476352 2.182558 1.090382 10 H 2.180894 3.397156 3.948401 3.457622 2.137975 11 C 4.214080 3.761228 2.462932 1.367840 2.455027 12 H 4.925219 4.220301 2.780990 2.170064 3.457669 13 H 4.860582 4.631789 3.450995 2.149932 2.709503 14 C 3.696219 2.460801 1.374521 2.475016 3.772864 15 H 4.604726 3.445644 2.162776 2.792254 4.230498 16 H 4.044171 2.698439 2.147002 3.464051 4.642482 17 O 4.860623 4.188427 2.993618 2.652043 3.698714 18 S 4.659119 3.752630 2.801621 3.165296 4.257339 19 O 4.425918 3.652883 3.243661 3.818400 4.582569 6 7 8 9 10 6 C 0.000000 7 H 2.180232 0.000000 8 H 3.438125 2.491085 0.000000 9 H 2.134599 4.305248 5.003070 0.000000 10 H 1.087849 2.463586 4.306838 2.495526 0.000000 11 C 3.691383 5.302808 4.634409 2.657773 4.589343 12 H 4.614622 6.008528 4.924206 3.719518 5.570194 13 H 4.051891 5.923295 5.575984 2.461409 4.774519 14 C 4.229947 4.592876 2.663798 4.643544 5.315757 15 H 4.933159 5.557952 3.704810 4.936001 6.015113 16 H 4.869415 4.761411 2.443220 5.588468 5.928584 17 O 4.655760 5.864251 4.813903 4.036255 5.569730 18 S 4.879723 5.542644 4.081585 4.877080 5.851961 19 O 4.851601 5.105902 3.812258 5.298378 5.721256 11 12 13 14 15 11 C 0.000000 12 H 1.084254 0.000000 13 H 1.083000 1.810849 0.000000 14 C 2.886941 2.686525 3.950592 0.000000 15 H 2.697419 2.103899 3.721583 1.083821 0.000000 16 H 3.968013 3.718190 5.026813 1.082660 1.801308 17 O 2.101535 2.159243 2.524055 2.858553 2.765321 18 S 3.116174 3.053729 3.806723 2.311702 2.534674 19 O 4.156088 4.320531 4.803929 3.019871 3.615910 16 17 18 19 16 H 0.000000 17 O 3.692059 0.000000 18 S 2.778106 1.451409 0.000000 19 O 3.153513 2.612754 1.426093 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 -2.511510 -1.173710 -0.225982 2 6 0 -1.421871 -1.401596 0.544732 3 6 0 -0.484497 -0.332903 0.880414 4 6 0 -0.762150 1.000295 0.353066 5 6 0 -1.936391 1.171487 -0.497518 6 6 0 -2.777459 0.145005 -0.763545 7 1 0 -3.214839 -1.970450 -0.468654 8 1 0 -1.206633 -2.392476 0.943617 9 1 0 -2.112719 2.168758 -0.901611 10 1 0 -3.661416 0.272485 -1.384660 11 6 0 0.127277 2.025712 0.521663 12 1 0 0.885983 2.051027 1.295828 13 1 0 0.057859 2.948133 -0.041552 14 6 0 0.687744 -0.617069 1.539509 15 1 0 1.255090 0.133128 2.078016 16 1 0 0.924013 -1.623973 1.859626 17 8 0 1.761809 1.131500 -0.450519 18 16 0 2.060585 -0.279673 -0.289545 19 8 0 1.810246 -1.383399 -1.157221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6590462 0.8136786 0.6903572 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 341.2516273670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\endo guess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 0.016939 -0.003761 -0.010633 Ang= 2.33 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) = -0.539235670192E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-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 -0.000153409 0.000215426 -0.000167314 2 6 0.000250967 0.000133286 0.000211957 3 6 -0.001115844 0.000334081 -0.000278979 4 6 -0.001005426 -0.001143224 -0.000245724 5 6 0.000271440 0.000114015 0.000307740 6 6 -0.000113200 -0.000314558 0.000011530 7 1 0.000004149 -0.000003390 0.000000950 8 1 0.000002510 -0.000004833 -0.000013516 9 1 -0.000002645 -0.000004669 -0.000001423 10 1 0.000013311 -0.000000801 -0.000004014 11 6 0.001466315 0.000148179 -0.000524237 12 1 -0.000053087 -0.000006331 0.000277299 13 1 -0.000232028 0.000364046 0.000154242 14 6 0.000815825 -0.000100856 -0.000048261 15 1 -0.000208847 0.000074889 0.000417283 16 1 -0.000205033 -0.000139438 0.000346503 17 8 -0.000271253 0.001285537 -0.000093909 18 16 0.000582960 -0.000804551 -0.000162796 19 8 -0.000046706 -0.000146810 -0.000187332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001466315 RMS 0.000438445 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 0.001819509 RMS 0.000428784 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 --- -0.07989 0.00684 0.00834 0.00897 0.01110 Eigenvalues --- 0.01646 0.01675 0.01972 0.02275 0.02310 Eigenvalues --- 0.02634 0.02701 0.02881 0.03045 0.03273 Eigenvalues --- 0.03694 0.06378 0.07624 0.07892 0.08545 Eigenvalues --- 0.09466 0.10295 0.10802 0.10943 0.11158 Eigenvalues --- 0.11260 0.13781 0.14835 0.14991 0.16490 Eigenvalues --- 0.19227 0.21085 0.24414 0.26263 0.26364 Eigenvalues --- 0.26795 0.27162 0.27484 0.27953 0.28063 Eigenvalues --- 0.29638 0.40522 0.41405 0.43066 0.46015 Eigenvalues --- 0.48938 0.57372 0.63829 0.66584 0.70492 Eigenvalues --- 0.81097 Eigenvectors required to have negative eigenvalues: R15 D25 D19 D28 D17 1 -0.66399 -0.28538 0.28300 -0.23856 0.21376 R19 R16 R7 A29 R9 1 0.19900 -0.16505 0.15987 -0.13480 0.13170 RFO step: Lambda0=4.414637426D-07 Lambda=-4.38959994D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00596573 RMS(Int)= 0.00001654 Iteration 2 RMS(Cart)= 0.00002072 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55864 0.00012 0.00000 0.00024 0.00024 2.55888 R2 2.73763 -0.00028 0.00000 -0.00029 -0.00029 2.73734 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76020 -0.00019 0.00000 -0.00031 -0.00031 2.75989 R5 2.05909 0.00000 0.00000 -0.00007 -0.00007 2.05901 R6 2.75965 -0.00013 0.00000 -0.00056 -0.00056 2.75909 R7 2.59747 0.00073 0.00000 -0.00006 -0.00006 2.59741 R8 2.75903 -0.00022 0.00000 -0.00103 -0.00103 2.75799 R9 2.58484 0.00150 0.00000 0.00182 0.00182 2.58666 R10 2.55765 0.00015 0.00000 0.00042 0.00042 2.55807 R11 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R12 2.05574 -0.00001 0.00000 -0.00009 -0.00009 2.05565 R13 2.04894 0.00017 0.00000 0.00077 0.00077 2.04971 R14 2.04657 0.00025 0.00000 0.00054 0.00054 2.04711 R15 3.97133 0.00019 0.00000 -0.00598 -0.00599 3.96534 R16 4.08038 0.00006 0.00000 0.00072 0.00073 4.08110 R17 2.04812 0.00015 0.00000 -0.00017 -0.00017 2.04795 R18 2.04593 0.00019 0.00000 0.00013 0.00013 2.04606 R19 2.74277 0.00100 0.00000 0.00159 0.00159 2.74435 R20 2.69493 0.00024 0.00000 -0.00035 -0.00035 2.69457 A1 2.10850 -0.00006 0.00000 0.00014 0.00014 2.10864 A2 2.12108 0.00002 0.00000 -0.00019 -0.00018 2.12090 A3 2.05359 0.00003 0.00000 0.00005 0.00005 2.05364 A4 2.12250 0.00005 0.00000 -0.00028 -0.00028 2.12222 A5 2.11812 -0.00003 0.00000 0.00002 0.00002 2.11814 A6 2.04256 -0.00002 0.00000 0.00026 0.00026 2.04282 A7 2.05212 0.00002 0.00000 -0.00005 -0.00005 2.05207 A8 2.10163 -0.00019 0.00000 0.00087 0.00087 2.10250 A9 2.12239 0.00019 0.00000 -0.00064 -0.00064 2.12174 A10 2.06047 -0.00005 0.00000 0.00065 0.00065 2.06112 A11 2.11327 0.00059 0.00000 -0.00120 -0.00120 2.11206 A12 2.10235 -0.00051 0.00000 0.00096 0.00096 2.10331 A13 2.12395 0.00009 0.00000 -0.00034 -0.00034 2.12361 A14 2.04115 -0.00004 0.00000 0.00041 0.00041 2.04156 A15 2.11802 -0.00005 0.00000 -0.00006 -0.00006 2.11796 A16 2.09828 -0.00006 0.00000 -0.00006 -0.00006 2.09821 A17 2.05749 0.00003 0.00000 0.00017 0.00017 2.05766 A18 2.12740 0.00003 0.00000 -0.00011 -0.00011 2.12729 A19 2.16580 -0.00029 0.00000 -0.00226 -0.00228 2.16353 A20 2.13262 -0.00007 0.00000 0.00078 0.00076 2.13337 A21 1.70090 0.00182 0.00000 0.00464 0.00465 1.70555 A22 1.97827 0.00026 0.00000 0.00025 0.00023 1.97850 A23 1.74334 -0.00115 0.00000 0.00179 0.00178 1.74512 A24 2.14311 -0.00014 0.00000 -0.00020 -0.00021 2.14291 A25 2.11784 -0.00012 0.00000 -0.00032 -0.00032 2.11752 A26 1.96340 0.00004 0.00000 -0.00051 -0.00052 1.96289 A27 2.12059 0.00101 0.00000 -0.00240 -0.00241 2.11818 A28 1.99089 0.00064 0.00000 -0.00475 -0.00475 1.98614 A29 2.27691 -0.00012 0.00000 -0.00032 -0.00032 2.27659 D1 0.01483 -0.00010 0.00000 -0.00010 -0.00010 0.01473 D2 -3.12838 -0.00017 0.00000 0.00008 0.00008 -3.12831 D3 -3.13233 0.00001 0.00000 0.00004 0.00004 -3.13228 D4 0.00765 -0.00006 0.00000 0.00022 0.00022 0.00786 D5 -0.00265 0.00008 0.00000 0.00079 0.00079 -0.00186 D6 3.13160 0.00009 0.00000 0.00074 0.00074 3.13234 D7 -3.13889 -0.00003 0.00000 0.00066 0.00066 -3.13823 D8 -0.00464 -0.00002 0.00000 0.00060 0.00060 -0.00404 D9 -0.00059 -0.00006 0.00000 -0.00179 -0.00178 -0.00238 D10 -3.01692 -0.00036 0.00000 -0.00335 -0.00335 -3.02028 D11 -3.14063 0.00001 0.00000 -0.00195 -0.00195 3.14060 D12 0.12622 -0.00028 0.00000 -0.00352 -0.00352 0.12270 D13 -0.02440 0.00023 0.00000 0.00291 0.00291 -0.02148 D14 -3.03880 0.00000 0.00000 -0.00088 -0.00088 -3.03968 D15 2.99035 0.00050 0.00000 0.00461 0.00461 2.99497 D16 -0.02405 0.00027 0.00000 0.00082 0.00083 -0.02323 D17 -2.79719 0.00053 0.00000 0.00005 0.00005 -2.79714 D18 -0.04466 -0.00019 0.00000 -0.00335 -0.00335 -0.04801 D19 0.47479 0.00024 0.00000 -0.00163 -0.00163 0.47316 D20 -3.05586 -0.00048 0.00000 -0.00503 -0.00503 -3.06089 D21 0.03730 -0.00026 0.00000 -0.00235 -0.00235 0.03495 D22 -3.11570 -0.00016 0.00000 -0.00175 -0.00175 -3.11746 D23 3.05254 0.00006 0.00000 0.00125 0.00125 3.05379 D24 -0.10047 0.00015 0.00000 0.00185 0.00185 -0.09862 D25 -0.37896 0.00001 0.00000 0.00072 0.00073 -0.37823 D26 2.89312 0.00095 0.00000 0.01296 0.01296 2.90608 D27 1.03126 0.00111 0.00000 0.00728 0.00727 1.03854 D28 2.89286 -0.00026 0.00000 -0.00313 -0.00312 2.88974 D29 -0.11825 0.00068 0.00000 0.00911 0.00911 -0.10914 D30 -1.98011 0.00084 0.00000 0.00343 0.00342 -1.97668 D31 -0.02397 0.00010 0.00000 0.00049 0.00049 -0.02348 D32 3.12527 0.00009 0.00000 0.00055 0.00055 3.12582 D33 3.12954 0.00000 0.00000 -0.00014 -0.00014 3.12940 D34 -0.00440 -0.00001 0.00000 -0.00009 -0.00009 -0.00449 D35 -0.69535 0.00014 0.00000 -0.00259 -0.00259 -0.69794 D36 -2.87042 -0.00002 0.00000 -0.00531 -0.00531 -2.87573 D37 1.78074 -0.00007 0.00000 0.00049 0.00049 1.78123 D38 2.34522 0.00011 0.00000 -0.00074 -0.00074 2.34448 Item Value Threshold Converged? Maximum Force 0.001820 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.020985 0.001800 NO RMS Displacement 0.005959 0.001200 NO Predicted change in Energy=-2.173828D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.545655 -1.105877 -0.277260 2 6 0 -1.474748 -1.386810 0.502370 3 6 0 -0.509342 -0.356727 0.876399 4 6 0 -0.736366 0.995990 0.376043 5 6 0 -1.892734 1.225501 -0.484297 6 6 0 -2.762396 0.232970 -0.785958 7 1 0 -3.270142 -1.873875 -0.548635 8 1 0 -1.296479 -2.393312 0.879686 9 1 0 -2.031842 2.237207 -0.866388 10 1 0 -3.633282 0.403586 -1.415056 11 6 0 0.183549 1.988192 0.583184 12 1 0 0.929586 1.968095 1.370279 13 1 0 0.147166 2.930370 0.049816 14 6 0 0.642383 -0.691803 1.547573 15 1 0 1.223813 0.028544 2.111051 16 1 0 0.839959 -1.711884 1.852038 17 8 0 1.803187 1.079366 -0.393516 18 16 0 2.060265 -0.344279 -0.266344 19 8 0 1.790177 -1.416913 -1.166188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354101 0.000000 3 C 2.457383 1.460472 0.000000 4 C 2.849242 2.497780 1.460048 0.000000 5 C 2.429917 2.823543 2.503740 1.459468 0.000000 6 C 1.448538 2.437522 2.861368 2.457080 1.353673 7 H 1.090112 2.136652 3.457525 3.938423 3.392274 8 H 2.134585 1.089584 2.183409 3.471995 3.913027 9 H 3.433262 3.913739 3.476177 2.182318 1.090364 10 H 2.180824 3.397251 3.948145 3.457036 2.138075 11 C 4.214521 3.761265 2.462664 1.368801 2.456046 12 H 4.923514 4.217757 2.778349 2.169997 3.457800 13 H 4.863081 4.633946 3.452426 2.151483 2.711650 14 C 3.696629 2.461245 1.374489 2.474283 3.772449 15 H 4.604328 3.445768 2.162551 2.790790 4.228641 16 H 4.045187 2.699100 2.146843 3.463516 4.642661 17 O 4.868392 4.198749 3.003804 2.654902 3.699923 18 S 4.668475 3.764852 2.812276 3.167038 4.258863 19 O 4.436933 3.666705 3.253297 3.818900 4.583793 6 7 8 9 10 6 C 0.000000 7 H 2.180120 0.000000 8 H 3.438116 2.491036 0.000000 9 H 2.134747 4.305270 5.003123 0.000000 10 H 1.087804 2.463612 4.306870 2.495559 0.000000 11 C 3.692417 5.303259 4.634217 2.659178 4.590440 12 H 4.614189 6.006719 4.921171 3.720907 5.570058 13 H 4.054631 5.925952 5.578027 2.463327 4.777266 14 C 4.230023 4.593390 2.664656 4.643036 5.315860 15 H 4.931969 5.557766 3.705876 4.933825 6.013773 16 H 4.870158 4.762604 2.444213 5.588595 5.929503 17 O 4.659930 5.872339 4.825812 4.033814 5.572739 18 S 4.884800 5.552711 4.096297 4.875394 5.856221 19 O 4.857222 5.118302 3.829673 5.296254 5.726261 11 12 13 14 15 11 C 0.000000 12 H 1.084662 0.000000 13 H 1.083285 1.811567 0.000000 14 C 2.884952 2.681227 3.950779 0.000000 15 H 2.693835 2.096944 3.718664 1.083729 0.000000 16 H 3.966286 3.712462 5.027772 1.082728 1.800977 17 O 2.098365 2.159628 2.522929 2.872687 2.777185 18 S 3.111941 3.050253 3.805684 2.328402 2.547676 19 O 4.151662 4.316545 4.803855 3.034422 3.626349 16 17 18 19 16 H 0.000000 17 O 3.709635 0.000000 18 S 2.801255 1.452248 0.000000 19 O 3.177988 2.613159 1.425907 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 -2.518345 -1.166692 -0.232609 2 6 0 -1.431987 -1.400936 0.541048 3 6 0 -0.491133 -0.336966 0.881256 4 6 0 -0.760247 0.997501 0.353512 5 6 0 -1.931479 1.176226 -0.498731 6 6 0 -2.776889 0.154005 -0.768499 7 1 0 -3.224446 -1.959911 -0.478718 8 1 0 -1.222352 -2.393493 0.938635 9 1 0 -2.102163 2.174936 -0.901645 10 1 0 -3.658711 0.286799 -1.391455 11 6 0 0.134404 2.018622 0.528235 12 1 0 0.888995 2.036440 1.307188 13 1 0 0.066698 2.947215 -0.025513 14 6 0 0.676337 -0.625579 1.546791 15 1 0 1.243832 0.122734 2.087572 16 1 0 0.904871 -1.632827 1.871635 17 8 0 1.767806 1.132130 -0.446068 18 16 0 2.064948 -0.280818 -0.290152 19 8 0 1.814712 -1.380366 -1.162843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573078 0.8107084 0.6893341 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 341.0743558817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\endo guess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001752 0.000949 0.001131 Ang= -0.26 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) = -0.540727242884E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-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 0.000005370 -0.000003211 0.000006877 2 6 -0.000008583 -0.000015183 -0.000016415 3 6 0.000150120 -0.000023215 -0.000019755 4 6 -0.000032011 0.000083945 0.000026763 5 6 0.000000151 -0.000009840 0.000002358 6 6 0.000003800 0.000004227 -0.000000095 7 1 0.000000320 -0.000000037 0.000000183 8 1 -0.000000667 0.000001745 0.000001913 9 1 -0.000001056 -0.000000558 -0.000000400 10 1 -0.000000131 0.000000914 0.000000700 11 6 0.000138858 -0.000036070 -0.000047811 12 1 -0.000029522 0.000010107 -0.000001077 13 1 -0.000044805 -0.000017335 -0.000019453 14 6 -0.000022042 0.000068583 -0.000094266 15 1 0.000038279 -0.000041189 -0.000081802 16 1 0.000065758 0.000046999 -0.000100056 17 8 -0.000081306 -0.000070603 0.000105034 18 16 -0.000184905 -0.000027249 0.000190147 19 8 0.000002372 0.000027970 0.000047155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190147 RMS 0.000058757 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 0.000813386 RMS 0.000179638 Search for a saddle point. Step number 3 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 3 ITU= 0 0 0 Eigenvalues --- -0.08354 0.00276 0.00804 0.00864 0.01110 Eigenvalues --- 0.01367 0.01683 0.01893 0.02214 0.02279 Eigenvalues --- 0.02429 0.02715 0.02861 0.03038 0.03215 Eigenvalues --- 0.03634 0.06299 0.07832 0.07945 0.08545 Eigenvalues --- 0.09552 0.10294 0.10803 0.10943 0.11158 Eigenvalues --- 0.11260 0.13781 0.14836 0.15014 0.16492 Eigenvalues --- 0.19292 0.22515 0.24746 0.26263 0.26365 Eigenvalues --- 0.26804 0.27161 0.27490 0.28008 0.28065 Eigenvalues --- 0.29653 0.40559 0.41529 0.43202 0.46014 Eigenvalues --- 0.49306 0.58386 0.63829 0.66584 0.70543 Eigenvalues --- 0.83058 Eigenvectors required to have negative eigenvalues: R15 D25 D19 D28 R19 1 -0.67484 -0.25394 0.24882 -0.24469 0.20040 D17 A28 R7 R16 A23 1 0.19061 -0.16651 0.15373 -0.15270 0.14475 RFO step: Lambda0=4.155796248D-06 Lambda=-6.20394193D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00225310 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55888 0.00001 0.00000 -0.00013 -0.00013 2.55875 R2 2.73734 0.00004 0.00000 0.00017 0.00017 2.73751 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.75989 0.00000 0.00000 0.00020 0.00020 2.76009 R5 2.05901 0.00000 0.00000 0.00003 0.00003 2.05904 R6 2.75909 -0.00014 0.00000 0.00049 0.00049 2.75958 R7 2.59741 -0.00008 0.00000 -0.00033 -0.00033 2.59707 R8 2.75799 -0.00002 0.00000 0.00033 0.00033 2.75832 R9 2.58666 -0.00017 0.00000 -0.00065 -0.00065 2.58601 R10 2.55807 0.00001 0.00000 -0.00017 -0.00017 2.55790 R11 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05565 0.00000 0.00000 0.00002 0.00002 2.05568 R13 2.04971 -0.00002 0.00000 -0.00022 -0.00022 2.04950 R14 2.04711 0.00000 0.00000 -0.00004 -0.00004 2.04707 R15 3.96534 -0.00027 0.00000 0.00742 0.00741 3.97275 R16 4.08110 -0.00006 0.00000 0.00046 0.00046 4.08156 R17 2.04795 -0.00005 0.00000 0.00001 0.00001 2.04796 R18 2.04606 -0.00006 0.00000 -0.00004 -0.00004 2.04602 R19 2.74435 -0.00001 0.00000 -0.00076 -0.00076 2.74359 R20 2.69457 -0.00005 0.00000 -0.00004 -0.00004 2.69454 A1 2.10864 0.00000 0.00000 -0.00002 -0.00002 2.10862 A2 2.12090 0.00000 0.00000 0.00006 0.00006 2.12095 A3 2.05364 0.00000 0.00000 -0.00004 -0.00004 2.05360 A4 2.12222 -0.00005 0.00000 0.00010 0.00010 2.12232 A5 2.11814 0.00002 0.00000 0.00000 0.00000 2.11814 A6 2.04282 0.00002 0.00000 -0.00010 -0.00010 2.04272 A7 2.05207 0.00003 0.00000 -0.00004 -0.00004 2.05204 A8 2.10250 0.00014 0.00000 -0.00026 -0.00026 2.10225 A9 2.12174 -0.00019 0.00000 0.00032 0.00032 2.12207 A10 2.06112 0.00005 0.00000 -0.00022 -0.00022 2.06090 A11 2.11206 -0.00038 0.00000 0.00031 0.00031 2.11237 A12 2.10331 0.00031 0.00000 -0.00010 -0.00010 2.10321 A13 2.12361 -0.00005 0.00000 0.00014 0.00014 2.12375 A14 2.04156 0.00003 0.00000 -0.00014 -0.00014 2.04142 A15 2.11796 0.00002 0.00000 0.00000 0.00000 2.11796 A16 2.09821 0.00000 0.00000 0.00005 0.00005 2.09826 A17 2.05766 0.00000 0.00000 -0.00008 -0.00008 2.05758 A18 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A19 2.16353 0.00010 0.00000 0.00060 0.00060 2.16413 A20 2.13337 0.00000 0.00000 -0.00032 -0.00032 2.13305 A21 1.70555 -0.00081 0.00000 -0.00134 -0.00134 1.70421 A22 1.97850 -0.00007 0.00000 -0.00001 -0.00001 1.97849 A23 1.74512 0.00065 0.00000 0.00255 0.00255 1.74768 A24 2.14291 0.00005 0.00000 0.00026 0.00026 2.14317 A25 2.11752 0.00004 0.00000 0.00032 0.00032 2.11784 A26 1.96289 -0.00003 0.00000 0.00005 0.00005 1.96294 A27 2.11818 -0.00051 0.00000 0.00008 0.00008 2.11826 A28 1.98614 -0.00036 0.00000 0.00067 0.00068 1.98681 A29 2.27659 0.00004 0.00000 0.00050 0.00050 2.27709 D1 0.01473 0.00004 0.00000 0.00005 0.00005 0.01478 D2 -3.12831 0.00008 0.00000 0.00003 0.00003 -3.12827 D3 -3.13228 -0.00001 0.00000 0.00002 0.00002 -3.13226 D4 0.00786 0.00003 0.00000 0.00000 0.00000 0.00787 D5 -0.00186 -0.00003 0.00000 0.00025 0.00025 -0.00160 D6 3.13234 -0.00004 0.00000 0.00025 0.00025 3.13259 D7 -3.13823 0.00002 0.00000 0.00028 0.00028 -3.13795 D8 -0.00404 0.00001 0.00000 0.00028 0.00028 -0.00376 D9 -0.00238 0.00002 0.00000 -0.00061 -0.00061 -0.00299 D10 -3.02028 0.00017 0.00000 -0.00090 -0.00090 -3.02118 D11 3.14060 -0.00001 0.00000 -0.00059 -0.00059 3.14001 D12 0.12270 0.00013 0.00000 -0.00088 -0.00088 0.12182 D13 -0.02148 -0.00009 0.00000 0.00086 0.00086 -0.02063 D14 -3.03968 0.00000 0.00000 0.00099 0.00099 -3.03869 D15 2.99497 -0.00022 0.00000 0.00111 0.00111 2.99608 D16 -0.02323 -0.00012 0.00000 0.00125 0.00125 -0.02198 D17 -2.79714 -0.00014 0.00000 -0.00127 -0.00127 -2.79841 D18 -0.04801 0.00003 0.00000 0.00073 0.00073 -0.04728 D19 0.47316 0.00000 0.00000 -0.00154 -0.00154 0.47161 D20 -3.06089 0.00017 0.00000 0.00045 0.00045 -3.06044 D21 0.03495 0.00011 0.00000 -0.00059 -0.00059 0.03436 D22 -3.11746 0.00007 0.00000 -0.00053 -0.00053 -3.11798 D23 3.05379 -0.00004 0.00000 -0.00069 -0.00069 3.05309 D24 -0.09862 -0.00007 0.00000 -0.00063 -0.00063 -0.09925 D25 -0.37823 -0.00013 0.00000 0.00208 0.00208 -0.37614 D26 2.90608 -0.00032 0.00000 -0.00036 -0.00036 2.90572 D27 1.03854 -0.00055 0.00000 -0.00245 -0.00245 1.03609 D28 2.88974 -0.00001 0.00000 0.00223 0.00223 2.89196 D29 -0.10914 -0.00021 0.00000 -0.00022 -0.00022 -0.10936 D30 -1.97668 -0.00043 0.00000 -0.00231 -0.00231 -1.97899 D31 -0.02348 -0.00004 0.00000 0.00003 0.00003 -0.02345 D32 3.12582 -0.00004 0.00000 0.00003 0.00003 3.12585 D33 3.12940 -0.00001 0.00000 -0.00004 -0.00004 3.12936 D34 -0.00449 0.00000 0.00000 -0.00004 -0.00004 -0.00453 D35 -0.69794 -0.00006 0.00000 0.00019 0.00019 -0.69775 D36 -2.87573 0.00000 0.00000 0.00021 0.00021 -2.87552 D37 1.78123 0.00002 0.00000 0.00059 0.00059 1.78183 D38 2.34448 -0.00005 0.00000 0.00032 0.00032 2.34479 Item Value Threshold Converged? Maximum Force 0.000813 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.008288 0.001800 NO RMS Displacement 0.002255 0.001200 NO Predicted change in Energy=-1.023998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544980 -1.105756 -0.278138 2 6 0 -1.473669 -1.386558 0.500864 3 6 0 -0.508946 -0.356042 0.875867 4 6 0 -0.736857 0.997121 0.376360 5 6 0 -1.894062 1.226396 -0.483213 6 6 0 -2.763020 0.233526 -0.785394 7 1 0 -3.268890 -1.874064 -0.550174 8 1 0 -1.294403 -2.393322 0.877052 9 1 0 -2.034162 2.238368 -0.864255 10 1 0 -3.634387 0.404035 -1.413878 11 6 0 0.182383 1.989554 0.583127 12 1 0 0.930410 1.969295 1.368168 13 1 0 0.144889 2.931686 0.049794 14 6 0 0.642465 -0.691106 1.547221 15 1 0 1.224199 0.029112 2.110557 16 1 0 0.840885 -1.711317 1.850629 17 8 0 1.804599 1.076011 -0.393332 18 16 0 2.060230 -0.347299 -0.264097 19 8 0 1.790415 -1.421299 -1.162361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354031 0.000000 3 C 2.457485 1.460576 0.000000 4 C 2.849521 2.498063 1.460308 0.000000 5 C 2.429955 2.823591 2.503947 1.459642 0.000000 6 C 1.448629 2.437531 2.861508 2.457252 1.353585 7 H 1.090113 2.136624 3.457640 3.938701 3.392269 8 H 2.134533 1.089600 2.183450 3.472269 3.913089 9 H 3.433313 3.913795 3.476388 2.182389 1.090371 10 H 2.180868 3.397228 3.948294 3.457222 2.138024 11 C 4.214407 3.761304 2.462814 1.368458 2.455833 12 H 4.923880 4.218242 2.778723 2.169927 3.457911 13 H 4.862496 4.633619 3.452397 2.150967 2.710983 14 C 3.696441 2.461004 1.374312 2.474582 3.772724 15 H 4.604400 3.445828 2.162544 2.791097 4.229029 16 H 4.045050 2.698981 2.146853 3.463867 4.642942 17 O 4.867465 4.196531 3.002355 2.656624 3.702808 18 S 4.667271 3.762137 2.810741 3.168809 4.261567 19 O 4.435884 3.663573 3.252109 3.821456 4.587690 6 7 8 9 10 6 C 0.000000 7 H 2.180176 0.000000 8 H 3.438152 2.491024 0.000000 9 H 2.134677 4.305264 5.003193 0.000000 10 H 1.087817 2.463596 4.306865 2.495512 0.000000 11 C 3.692138 5.303131 4.634316 2.658928 4.590167 12 H 4.614342 6.007127 4.921729 3.720860 5.570205 13 H 4.053830 5.925292 5.577779 2.462608 4.776429 14 C 4.230055 4.593164 2.664230 4.643422 5.315910 15 H 4.932163 5.557825 3.705817 4.934292 6.013989 16 H 4.870232 4.762415 2.443857 5.588963 5.929568 17 O 4.661184 5.870931 4.822236 4.038432 5.574552 18 S 4.885985 5.550890 4.091699 4.879541 5.857914 19 O 4.859457 5.116281 3.823629 5.301832 5.729186 11 12 13 14 15 11 C 0.000000 12 H 1.084548 0.000000 13 H 1.083265 1.811449 0.000000 14 C 2.885670 2.681923 3.951517 0.000000 15 H 2.694764 2.098038 3.719757 1.083733 0.000000 16 H 3.966942 3.713178 5.028408 1.082708 1.800996 17 O 2.102289 2.159871 2.528740 2.870366 2.775306 18 S 3.115282 3.050802 3.810354 2.325755 2.545510 19 O 4.155287 4.317327 4.808903 3.031964 3.624402 16 17 18 19 16 H 0.000000 17 O 3.705847 0.000000 18 S 2.796322 1.451847 0.000000 19 O 3.172353 2.613075 1.425887 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 -2.515815 -1.170547 -0.231226 2 6 0 -1.428158 -1.401847 0.541368 3 6 0 -0.489679 -0.335378 0.880751 4 6 0 -0.762404 0.998451 0.352526 5 6 0 -1.935316 1.173878 -0.498391 6 6 0 -2.778358 0.149512 -0.766991 7 1 0 -3.220073 -1.965615 -0.476654 8 1 0 -1.215503 -2.393839 0.938806 9 1 0 -2.109030 2.172087 -0.901268 10 1 0 -3.661280 0.279919 -1.388914 11 6 0 0.129842 2.021569 0.525159 12 1 0 0.886865 2.041462 1.301538 13 1 0 0.059015 2.949337 -0.029542 14 6 0 0.678416 -0.621144 1.546052 15 1 0 1.245219 0.128670 2.085487 16 1 0 0.909794 -1.627745 1.870822 17 8 0 1.766927 1.132270 -0.448863 18 16 0 2.065264 -0.279626 -0.289474 19 8 0 1.816774 -1.381922 -1.159159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575475 0.8108500 0.6889823 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 341.0706791487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\endo guess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000817 -0.000123 -0.000666 Ang= 0.12 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) = -0.540825845297E-02 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 -0.000004971 0.000008301 -0.000007637 2 6 0.000009642 0.000001840 0.000005070 3 6 -0.000021007 0.000007256 -0.000027305 4 6 -0.000048076 -0.000038576 0.000010007 5 6 0.000012416 0.000004649 0.000012699 6 6 -0.000004427 -0.000013187 0.000001034 7 1 -0.000000175 0.000000281 0.000000368 8 1 -0.000001401 0.000000752 0.000002560 9 1 -0.000000152 -0.000000075 0.000000512 10 1 0.000000719 -0.000000338 -0.000000420 11 6 0.000075477 0.000011286 -0.000021925 12 1 -0.000006112 -0.000000812 0.000010008 13 1 -0.000016346 0.000007754 -0.000005341 14 6 0.000029102 0.000011943 -0.000004934 15 1 -0.000005179 -0.000002395 0.000002174 16 1 0.000000674 0.000001134 -0.000006336 17 8 -0.000015851 0.000051526 0.000013692 18 16 -0.000003893 -0.000051882 0.000014578 19 8 -0.000000440 0.000000544 0.000001195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075477 RMS 0.000018667 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 0.000050971 RMS 0.000014158 Search for a saddle point. Step number 4 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07447 0.00320 0.00778 0.00861 0.01106 Eigenvalues --- 0.01327 0.01689 0.01880 0.02225 0.02279 Eigenvalues --- 0.02454 0.02705 0.02800 0.03038 0.03186 Eigenvalues --- 0.03621 0.06262 0.07829 0.07919 0.08542 Eigenvalues --- 0.09550 0.10293 0.10802 0.10943 0.11157 Eigenvalues --- 0.11261 0.13781 0.14836 0.15009 0.16492 Eigenvalues --- 0.19292 0.22302 0.24651 0.26263 0.26365 Eigenvalues --- 0.26801 0.27158 0.27489 0.27999 0.28064 Eigenvalues --- 0.29619 0.40553 0.41531 0.43175 0.46009 Eigenvalues --- 0.49347 0.58418 0.63829 0.66587 0.70541 Eigenvalues --- 0.83079 Eigenvectors required to have negative eigenvalues: R15 D19 D28 D25 D17 1 -0.64881 0.26412 -0.23592 -0.23332 0.20323 R19 A28 A23 D18 R7 1 0.19742 -0.18109 0.16103 -0.15891 0.15378 RFO step: Lambda0=7.748793176D-08 Lambda=-7.69507346D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022825 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00001 0.00000 -0.00001 -0.00001 2.55874 R2 2.73751 -0.00001 0.00000 0.00000 0.00000 2.73752 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 -0.00001 0.00000 0.00001 0.00001 2.76010 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75958 -0.00003 0.00000 0.00001 0.00001 2.75960 R7 2.59707 0.00001 0.00000 -0.00003 -0.00003 2.59704 R8 2.75832 -0.00001 0.00000 0.00002 0.00002 2.75834 R9 2.58601 0.00004 0.00000 0.00001 0.00001 2.58602 R10 2.55790 0.00001 0.00000 0.00000 0.00000 2.55790 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R14 2.04707 0.00001 0.00000 0.00003 0.00003 2.04711 R15 3.97275 -0.00002 0.00000 0.00081 0.00081 3.97356 R16 4.08156 -0.00001 0.00000 0.00002 0.00002 4.08158 R17 2.04796 0.00000 0.00000 -0.00002 -0.00002 2.04794 R18 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R19 2.74359 0.00005 0.00000 -0.00002 -0.00002 2.74357 R20 2.69454 0.00000 0.00000 -0.00002 -0.00002 2.69452 A1 2.10862 0.00000 0.00000 -0.00001 -0.00001 2.10861 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05360 A4 2.12232 -0.00001 0.00000 0.00001 0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11814 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05204 0.00001 0.00000 0.00002 0.00002 2.05205 A8 2.10225 0.00002 0.00000 -0.00002 -0.00002 2.10222 A9 2.12207 -0.00003 0.00000 0.00002 0.00002 2.12209 A10 2.06090 0.00001 0.00000 -0.00004 -0.00004 2.06086 A11 2.11237 -0.00003 0.00000 0.00010 0.00010 2.11248 A12 2.10321 0.00002 0.00000 -0.00008 -0.00008 2.10313 A13 2.12375 0.00000 0.00000 0.00003 0.00003 2.12378 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11795 A16 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A17 2.05758 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.16413 0.00000 0.00000 0.00005 0.00005 2.16417 A20 2.13305 -0.00001 0.00000 -0.00016 -0.00016 2.13289 A21 1.70421 -0.00004 0.00000 0.00014 0.00014 1.70434 A22 1.97849 0.00000 0.00000 0.00015 0.00015 1.97864 A23 1.74768 0.00004 0.00000 -0.00002 -0.00002 1.74765 A24 2.14317 0.00000 0.00000 -0.00001 -0.00001 2.14316 A25 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A26 1.96294 0.00000 0.00000 0.00009 0.00009 1.96303 A27 2.11826 -0.00003 0.00000 0.00010 0.00010 2.11836 A28 1.98681 -0.00002 0.00000 0.00048 0.00048 1.98730 A29 2.27709 0.00000 0.00000 0.00003 0.00003 2.27712 D1 0.01478 0.00000 0.00000 -0.00013 -0.00013 0.01465 D2 -3.12827 0.00000 0.00000 -0.00025 -0.00025 -3.12852 D3 -3.13226 0.00000 0.00000 -0.00003 -0.00003 -3.13229 D4 0.00787 0.00000 0.00000 -0.00015 -0.00015 0.00772 D5 -0.00160 0.00000 0.00000 -0.00005 -0.00005 -0.00165 D6 3.13259 0.00000 0.00000 -0.00001 -0.00001 3.13258 D7 -3.13795 0.00000 0.00000 -0.00015 -0.00015 -3.13810 D8 -0.00376 0.00000 0.00000 -0.00010 -0.00010 -0.00386 D9 -0.00299 0.00000 0.00000 0.00022 0.00022 -0.00276 D10 -3.02118 0.00001 0.00000 0.00007 0.00007 -3.02111 D11 3.14001 0.00000 0.00000 0.00033 0.00033 3.14034 D12 0.12182 0.00001 0.00000 0.00018 0.00018 0.12200 D13 -0.02063 -0.00001 0.00000 -0.00014 -0.00014 -0.02076 D14 -3.03869 0.00000 0.00000 0.00007 0.00007 -3.03862 D15 2.99608 -0.00001 0.00000 0.00001 0.00001 2.99609 D16 -0.02198 0.00000 0.00000 0.00022 0.00022 -0.02177 D17 -2.79841 0.00000 0.00000 0.00000 0.00000 -2.79841 D18 -0.04728 0.00000 0.00000 0.00026 0.00026 -0.04702 D19 0.47161 0.00001 0.00000 -0.00016 -0.00016 0.47146 D20 -3.06044 0.00001 0.00000 0.00011 0.00011 -3.06033 D21 0.03436 0.00001 0.00000 -0.00003 -0.00003 0.03433 D22 -3.11798 0.00000 0.00000 -0.00003 -0.00003 -3.11801 D23 3.05309 -0.00001 0.00000 -0.00022 -0.00022 3.05287 D24 -0.09925 -0.00001 0.00000 -0.00022 -0.00022 -0.09947 D25 -0.37614 -0.00002 0.00000 -0.00014 -0.00014 -0.37628 D26 2.90572 -0.00001 0.00000 -0.00045 -0.00045 2.90527 D27 1.03609 -0.00004 0.00000 -0.00046 -0.00046 1.03562 D28 2.89196 -0.00001 0.00000 0.00007 0.00007 2.89203 D29 -0.10936 0.00000 0.00000 -0.00025 -0.00025 -0.10960 D30 -1.97899 -0.00003 0.00000 -0.00026 -0.00026 -1.97925 D31 -0.02345 0.00000 0.00000 0.00013 0.00013 -0.02332 D32 3.12585 0.00000 0.00000 0.00009 0.00009 3.12593 D33 3.12936 0.00000 0.00000 0.00013 0.00013 3.12949 D34 -0.00453 0.00000 0.00000 0.00008 0.00008 -0.00445 D35 -0.69775 0.00000 0.00000 0.00082 0.00082 -0.69692 D36 -2.87552 0.00001 0.00000 0.00096 0.00096 -2.87457 D37 1.78183 0.00000 0.00000 -0.00063 -0.00063 1.78120 D38 2.34479 0.00000 0.00000 -0.00048 -0.00048 2.34431 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001044 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy= 2.685890D-10 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(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0845 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R15 R(11,17) 2.1023 -DE/DX = 0.0 ! ! R16 R(12,17) 2.1599 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0837 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0827 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4518 -DE/DX = 0.0001 ! ! R20 R(18,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8152 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5216 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6624 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6002 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3604 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0393 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.573 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.4499 -DE/DX = 0.0 ! ! A9 A(4,3,14) 121.5854 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0809 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0301 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5051 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6819 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9648 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3504 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2216 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.8906 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8864 -DE/DX = 0.0 ! ! A19 A(4,11,12) 123.9954 -DE/DX = 0.0 ! ! A20 A(4,11,13) 122.2148 -DE/DX = 0.0 ! ! A21 A(4,11,17) 97.644 -DE/DX = 0.0 ! ! A22 A(12,11,13) 113.3591 -DE/DX = 0.0 ! ! A23 A(13,11,17) 100.1346 -DE/DX = 0.0 ! ! A24 A(3,14,15) 122.7945 -DE/DX = 0.0 ! ! A25 A(3,14,16) 121.3433 -DE/DX = 0.0 ! ! A26 A(15,14,16) 112.4682 -DE/DX = 0.0 ! ! A27 A(11,17,18) 121.3676 -DE/DX = 0.0 ! ! A28 A(12,17,18) 113.8361 -DE/DX = 0.0 ! ! A29 A(17,18,19) 130.4675 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8471 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.2367 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4653 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4509 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.092 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.4842 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7913 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2152 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.171 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -173.1008 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9093 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) 6.9796 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1819 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.104 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 171.6627 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) -1.2595 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) -160.3371 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) -2.709 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) 27.0215 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) -175.3503 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9686 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.6473 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9294 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) -5.6865 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) -21.5515 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) 166.4854 -DE/DX = 0.0 ! ! D27 D(3,4,11,17) 59.3634 -DE/DX = 0.0 ! ! D28 D(5,4,11,12) 165.6974 -DE/DX = 0.0 ! ! D29 D(5,4,11,13) -6.2657 -DE/DX = 0.0 ! ! D30 D(5,4,11,17) -113.3878 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3435 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.0977 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.2993 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.2595 -DE/DX = 0.0 ! ! D35 D(4,11,17,18) -39.978 -DE/DX = 0.0 ! ! D36 D(13,11,17,18) -164.7554 -DE/DX = 0.0 ! ! D37 D(11,17,18,19) 102.0911 -DE/DX = 0.0 ! ! D38 D(12,17,18,19) 134.3468 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544980 -1.105756 -0.278138 2 6 0 -1.473669 -1.386558 0.500864 3 6 0 -0.508946 -0.356042 0.875867 4 6 0 -0.736857 0.997121 0.376360 5 6 0 -1.894062 1.226396 -0.483213 6 6 0 -2.763020 0.233526 -0.785394 7 1 0 -3.268890 -1.874064 -0.550174 8 1 0 -1.294403 -2.393322 0.877052 9 1 0 -2.034162 2.238368 -0.864255 10 1 0 -3.634387 0.404035 -1.413878 11 6 0 0.182383 1.989554 0.583127 12 1 0 0.930410 1.969295 1.368168 13 1 0 0.144889 2.931686 0.049794 14 6 0 0.642465 -0.691106 1.547221 15 1 0 1.224199 0.029112 2.110557 16 1 0 0.840885 -1.711317 1.850629 17 8 0 1.804599 1.076011 -0.393332 18 16 0 2.060230 -0.347299 -0.264097 19 8 0 1.790415 -1.421299 -1.162361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354031 0.000000 3 C 2.457485 1.460576 0.000000 4 C 2.849521 2.498063 1.460308 0.000000 5 C 2.429955 2.823591 2.503947 1.459642 0.000000 6 C 1.448629 2.437531 2.861508 2.457252 1.353585 7 H 1.090113 2.136624 3.457640 3.938701 3.392269 8 H 2.134533 1.089600 2.183450 3.472269 3.913089 9 H 3.433313 3.913795 3.476388 2.182389 1.090371 10 H 2.180868 3.397228 3.948294 3.457222 2.138024 11 C 4.214407 3.761304 2.462814 1.368458 2.455833 12 H 4.923880 4.218242 2.778723 2.169927 3.457911 13 H 4.862496 4.633619 3.452397 2.150967 2.710983 14 C 3.696441 2.461004 1.374312 2.474582 3.772724 15 H 4.604400 3.445828 2.162544 2.791097 4.229029 16 H 4.045050 2.698981 2.146853 3.463867 4.642942 17 O 4.867465 4.196531 3.002355 2.656624 3.702808 18 S 4.667271 3.762137 2.810741 3.168809 4.261567 19 O 4.435884 3.663573 3.252109 3.821456 4.587690 6 7 8 9 10 6 C 0.000000 7 H 2.180176 0.000000 8 H 3.438152 2.491024 0.000000 9 H 2.134677 4.305264 5.003193 0.000000 10 H 1.087817 2.463596 4.306865 2.495512 0.000000 11 C 3.692138 5.303131 4.634316 2.658928 4.590167 12 H 4.614342 6.007127 4.921729 3.720860 5.570205 13 H 4.053830 5.925292 5.577779 2.462608 4.776429 14 C 4.230055 4.593164 2.664230 4.643422 5.315910 15 H 4.932163 5.557825 3.705817 4.934292 6.013989 16 H 4.870232 4.762415 2.443857 5.588963 5.929568 17 O 4.661184 5.870931 4.822236 4.038432 5.574552 18 S 4.885985 5.550890 4.091699 4.879541 5.857914 19 O 4.859457 5.116281 3.823629 5.301832 5.729186 11 12 13 14 15 11 C 0.000000 12 H 1.084548 0.000000 13 H 1.083265 1.811449 0.000000 14 C 2.885670 2.681923 3.951517 0.000000 15 H 2.694764 2.098038 3.719757 1.083733 0.000000 16 H 3.966942 3.713178 5.028408 1.082708 1.800996 17 O 2.102289 2.159871 2.528740 2.870366 2.775306 18 S 3.115282 3.050802 3.810354 2.325755 2.545510 19 O 4.155287 4.317327 4.808903 3.031964 3.624402 16 17 18 19 16 H 0.000000 17 O 3.705847 0.000000 18 S 2.796322 1.451847 0.000000 19 O 3.172353 2.613075 1.425887 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 -2.515815 -1.170547 -0.231226 2 6 0 -1.428158 -1.401847 0.541368 3 6 0 -0.489679 -0.335378 0.880751 4 6 0 -0.762404 0.998451 0.352526 5 6 0 -1.935316 1.173878 -0.498391 6 6 0 -2.778358 0.149512 -0.766991 7 1 0 -3.220073 -1.965615 -0.476654 8 1 0 -1.215503 -2.393839 0.938806 9 1 0 -2.109030 2.172087 -0.901268 10 1 0 -3.661280 0.279919 -1.388914 11 6 0 0.129842 2.021569 0.525159 12 1 0 0.886865 2.041462 1.301538 13 1 0 0.059015 2.949337 -0.029542 14 6 0 0.678416 -0.621144 1.546052 15 1 0 1.245219 0.128670 2.085487 16 1 0 0.909794 -1.627745 1.870822 17 8 0 1.766927 1.132270 -0.448863 18 16 0 2.065264 -0.279626 -0.289474 19 8 0 1.816774 -1.381922 -1.159159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575475 0.8108500 0.6889823 ********************************************************************** 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 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56412 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43962 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37825 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22677 0.23313 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058260 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243055 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808380 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142083 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079201 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209110 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.857459 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838216 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856491 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846395 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101263 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848901 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 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 0.852580 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.529711 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826681 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826401 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645434 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808461 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.621917 Mulliken charges: 1 1 C -0.058260 2 C -0.243055 3 C 0.191620 4 C -0.142083 5 C -0.079201 6 C -0.209110 7 H 0.142541 8 H 0.161784 9 H 0.143509 10 H 0.153605 11 C -0.101263 12 H 0.151099 13 H 0.147420 14 C -0.529711 15 H 0.173319 16 H 0.173599 17 O -0.645434 18 S 1.191539 19 O -0.621917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084281 2 C -0.081271 3 C 0.191620 4 C -0.142083 5 C 0.064308 6 C -0.055506 11 C 0.197255 14 C -0.182793 17 O -0.645434 18 S 1.191539 19 O -0.621917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4324 Y= 1.3991 Z= 2.4963 Tot= 2.8942 N-N= 3.410706791487D+02 E-N=-6.107213544920D+02 KE=-3.438872779857D+01 1|1| IMPERIAL COLLEGE-CHWS-111|FTS|RPM6|ZDO|C8H8O2S1|TP1414|13-Feb-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||endo guess TS PM6||0,1|C,-2.5449799435,-1.1057562445,-0.2 781375634|C,-1.4736692428,-1.3865579077,0.5008637705|C,-0.5089464442,- 0.3560416373,0.8758671696|C,-0.7368571879,0.9971214226,0.3763601603|C, -1.894061874,1.2263958925,-0.48321259|C,-2.7630201444,0.2335260862,-0. 7853935486|H,-3.2688901777,-1.8740639718,-0.5501743061|H,-1.2944032236 ,-2.3933217538,0.8770520438|H,-2.0341622743,2.2383680798,-0.8642550667 |H,-3.6343865263,0.4040349411,-1.4138782595|C,0.1823829607,1.989553743 5,0.5831272133|H,0.9304103058,1.9692951741,1.3681675535|H,0.1448891076 ,2.9316855782,0.0497940153|C,0.6424650638,-0.6911063744,1.5472208166|H ,1.2241990476,0.0291121136,2.1105574107|H,0.840885201,-1.7113170557,1. 8506287768|O,1.8045991554,1.0760108328,-0.3933318688|S,2.060230462,-0. 3472991119,-0.2640973712|O,1.7904147348,-1.4212988073,-1.1623613562||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=2.723e-009|RMSF=1 .867e-005|Dipole=-0.1658325,0.5320987,0.9929356|PG=C01 [X(C8H8O2S1)]|| @ THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 13 14:09:57 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\endo guess TS PM6.chk" ----------------- endo guess TS PM6 ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5449799435,-1.1057562445,-0.2781375634 C,0,-1.4736692428,-1.3865579077,0.5008637705 C,0,-0.5089464442,-0.3560416373,0.8758671696 C,0,-0.7368571879,0.9971214226,0.3763601603 C,0,-1.894061874,1.2263958925,-0.48321259 C,0,-2.7630201444,0.2335260862,-0.7853935486 H,0,-3.2688901777,-1.8740639718,-0.5501743061 H,0,-1.2944032236,-2.3933217538,0.8770520438 H,0,-2.0341622743,2.2383680798,-0.8642550667 H,0,-3.6343865263,0.4040349411,-1.4138782595 C,0,0.1823829607,1.9895537435,0.5831272133 H,0,0.9304103058,1.9692951741,1.3681675535 H,0,0.1448891076,2.9316855782,0.0497940153 C,0,0.6424650638,-0.6911063744,1.5472208166 H,0,1.2241990476,0.0291121136,2.1105574107 H,0,0.840885201,-1.7113170557,1.8506287768 O,0,1.8045991554,1.0760108328,-0.3933318688 S,0,2.060230462,-0.3472991119,-0.2640973712 O,0,1.7904147348,-1.4212988073,-1.1623613562 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(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4596 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0845 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.1023 calculate D2E/DX2 analytically ! ! R16 R(12,17) 2.1599 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0827 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8152 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5216 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6624 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6002 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3604 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0393 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.573 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.4499 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 121.5854 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0809 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0301 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5051 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6819 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9648 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3504 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2216 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.8906 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8864 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 123.9954 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 122.2148 calculate D2E/DX2 analytically ! ! A21 A(4,11,17) 97.644 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.3591 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 100.1346 calculate D2E/DX2 analytically ! ! A24 A(3,14,15) 122.7945 calculate D2E/DX2 analytically ! ! A25 A(3,14,16) 121.3433 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 112.4682 calculate D2E/DX2 analytically ! ! A27 A(11,17,18) 121.3676 calculate D2E/DX2 analytically ! ! A28 A(12,17,18) 113.8361 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 130.4675 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8471 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.2367 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.4653 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.4509 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.092 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.4842 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7913 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2152 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.171 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -173.1008 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9093 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) 6.9796 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1819 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.104 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 171.6627 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,11) -1.2595 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,15) -160.3371 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,16) -2.709 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,15) 27.0215 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) -175.3503 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9686 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.6473 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.9294 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,9) -5.6865 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,12) -21.5515 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,13) 166.4854 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,17) 59.3634 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,12) 165.6974 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,13) -6.2657 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,17) -113.3878 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3435 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.0977 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.2993 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.2595 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,18) -39.978 calculate D2E/DX2 analytically ! ! D36 D(13,11,17,18) -164.7554 calculate D2E/DX2 analytically ! ! D37 D(11,17,18,19) 102.0911 calculate D2E/DX2 analytically ! ! D38 D(12,17,18,19) 134.3468 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 -2.544980 -1.105756 -0.278138 2 6 0 -1.473669 -1.386558 0.500864 3 6 0 -0.508946 -0.356042 0.875867 4 6 0 -0.736857 0.997121 0.376360 5 6 0 -1.894062 1.226396 -0.483213 6 6 0 -2.763020 0.233526 -0.785394 7 1 0 -3.268890 -1.874064 -0.550174 8 1 0 -1.294403 -2.393322 0.877052 9 1 0 -2.034162 2.238368 -0.864255 10 1 0 -3.634387 0.404035 -1.413878 11 6 0 0.182383 1.989554 0.583127 12 1 0 0.930410 1.969295 1.368168 13 1 0 0.144889 2.931686 0.049794 14 6 0 0.642465 -0.691106 1.547221 15 1 0 1.224199 0.029112 2.110557 16 1 0 0.840885 -1.711317 1.850629 17 8 0 1.804599 1.076011 -0.393332 18 16 0 2.060230 -0.347299 -0.264097 19 8 0 1.790415 -1.421299 -1.162361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354031 0.000000 3 C 2.457485 1.460576 0.000000 4 C 2.849521 2.498063 1.460308 0.000000 5 C 2.429955 2.823591 2.503947 1.459642 0.000000 6 C 1.448629 2.437531 2.861508 2.457252 1.353585 7 H 1.090113 2.136624 3.457640 3.938701 3.392269 8 H 2.134533 1.089600 2.183450 3.472269 3.913089 9 H 3.433313 3.913795 3.476388 2.182389 1.090371 10 H 2.180868 3.397228 3.948294 3.457222 2.138024 11 C 4.214407 3.761304 2.462814 1.368458 2.455833 12 H 4.923880 4.218242 2.778723 2.169927 3.457911 13 H 4.862496 4.633619 3.452397 2.150967 2.710983 14 C 3.696441 2.461004 1.374312 2.474582 3.772724 15 H 4.604400 3.445828 2.162544 2.791097 4.229029 16 H 4.045050 2.698981 2.146853 3.463867 4.642942 17 O 4.867465 4.196531 3.002355 2.656624 3.702808 18 S 4.667271 3.762137 2.810741 3.168809 4.261567 19 O 4.435884 3.663573 3.252109 3.821456 4.587690 6 7 8 9 10 6 C 0.000000 7 H 2.180176 0.000000 8 H 3.438152 2.491024 0.000000 9 H 2.134677 4.305264 5.003193 0.000000 10 H 1.087817 2.463596 4.306865 2.495512 0.000000 11 C 3.692138 5.303131 4.634316 2.658928 4.590167 12 H 4.614342 6.007127 4.921729 3.720860 5.570205 13 H 4.053830 5.925292 5.577779 2.462608 4.776429 14 C 4.230055 4.593164 2.664230 4.643422 5.315910 15 H 4.932163 5.557825 3.705817 4.934292 6.013989 16 H 4.870232 4.762415 2.443857 5.588963 5.929568 17 O 4.661184 5.870931 4.822236 4.038432 5.574552 18 S 4.885985 5.550890 4.091699 4.879541 5.857914 19 O 4.859457 5.116281 3.823629 5.301832 5.729186 11 12 13 14 15 11 C 0.000000 12 H 1.084548 0.000000 13 H 1.083265 1.811449 0.000000 14 C 2.885670 2.681923 3.951517 0.000000 15 H 2.694764 2.098038 3.719757 1.083733 0.000000 16 H 3.966942 3.713178 5.028408 1.082708 1.800996 17 O 2.102289 2.159871 2.528740 2.870366 2.775306 18 S 3.115282 3.050802 3.810354 2.325755 2.545510 19 O 4.155287 4.317327 4.808903 3.031964 3.624402 16 17 18 19 16 H 0.000000 17 O 3.705847 0.000000 18 S 2.796322 1.451847 0.000000 19 O 3.172353 2.613075 1.425887 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 -2.515815 -1.170547 -0.231226 2 6 0 -1.428158 -1.401847 0.541368 3 6 0 -0.489679 -0.335378 0.880751 4 6 0 -0.762404 0.998451 0.352526 5 6 0 -1.935316 1.173878 -0.498391 6 6 0 -2.778358 0.149512 -0.766991 7 1 0 -3.220073 -1.965615 -0.476654 8 1 0 -1.215503 -2.393839 0.938806 9 1 0 -2.109030 2.172087 -0.901268 10 1 0 -3.661280 0.279919 -1.388914 11 6 0 0.129842 2.021569 0.525159 12 1 0 0.886865 2.041462 1.301538 13 1 0 0.059015 2.949337 -0.029542 14 6 0 0.678416 -0.621144 1.546052 15 1 0 1.245219 0.128670 2.085487 16 1 0 0.909794 -1.627745 1.870822 17 8 0 1.766927 1.132270 -0.448863 18 16 0 2.065264 -0.279626 -0.289474 19 8 0 1.816774 -1.381922 -1.159159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575475 0.8108500 0.6889823 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 341.0706791487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\endo guess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825845127E-02 A.U. after 2 cycles NFock= 1 Conv=0.36D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.92D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.76D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56412 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43962 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37825 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22677 0.23313 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058260 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243055 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808380 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142083 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079201 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209110 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.857459 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838216 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856491 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846395 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101263 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848901 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 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 0.852580 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.529711 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826681 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826401 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645434 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808461 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.621917 Mulliken charges: 1 1 C -0.058260 2 C -0.243055 3 C 0.191620 4 C -0.142083 5 C -0.079201 6 C -0.209110 7 H 0.142541 8 H 0.161784 9 H 0.143509 10 H 0.153605 11 C -0.101263 12 H 0.151099 13 H 0.147420 14 C -0.529711 15 H 0.173319 16 H 0.173599 17 O -0.645434 18 S 1.191539 19 O -0.621917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084281 2 C -0.081271 3 C 0.191620 4 C -0.142083 5 C 0.064308 6 C -0.055506 11 C 0.197255 14 C -0.182793 17 O -0.645434 18 S 1.191539 19 O -0.621917 APT charges: 1 1 C 0.092311 2 C -0.377367 3 C 0.421951 4 C -0.389667 5 C 0.002459 6 C -0.389022 7 H 0.172855 8 H 0.181022 9 H 0.161250 10 H 0.194637 11 C 0.035932 12 H 0.133596 13 H 0.187634 14 C -0.820352 15 H 0.186396 16 H 0.226143 17 O -0.518971 18 S 1.084105 19 O -0.584920 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265166 2 C -0.196346 3 C 0.421951 4 C -0.389667 5 C 0.163708 6 C -0.194385 11 C 0.357161 14 C -0.407813 17 O -0.518971 18 S 1.084105 19 O -0.584920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4324 Y= 1.3991 Z= 2.4963 Tot= 2.8942 N-N= 3.410706791487D+02 E-N=-6.107213544936D+02 KE=-3.438872779860D+01 Exact polarizability: 132.281 0.509 127.143 18.879 -2.742 60.011 Approx polarizability: 99.501 5.262 124.261 19.009 1.585 50.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -334.3799 -1.3963 -0.5634 -0.0169 0.6104 0.9369 Low frequencies --- 1.5585 63.4875 84.1738 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2426072 16.0703995 44.7063897 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -334.3799 63.4875 84.1738 Red. masses -- 7.0710 7.4439 5.2903 Frc consts -- 0.4658 0.0177 0.0221 IR Inten -- 32.7575 1.6148 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 0.00 0.01 0.02 0.13 -0.07 0.01 -0.34 0.10 0.38 8 1 0.00 0.02 0.02 -0.04 0.05 0.29 -0.30 0.05 0.31 9 1 0.05 0.00 0.02 0.21 -0.12 -0.26 0.18 -0.11 -0.32 10 1 0.00 0.04 0.04 0.30 -0.18 -0.32 -0.03 -0.01 -0.04 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 0.14 -0.04 0.05 0.12 -0.09 -0.04 0.05 13 1 0.44 -0.26 -0.40 0.04 0.00 0.04 0.04 -0.06 -0.05 14 6 0.22 -0.01 -0.26 0.03 0.04 0.10 -0.05 -0.08 -0.05 15 1 -0.03 -0.04 0.06 0.07 0.06 0.03 0.01 -0.10 -0.09 16 1 0.15 -0.02 -0.25 0.03 0.06 0.15 -0.08 -0.09 -0.04 17 8 -0.30 0.10 0.15 0.08 0.04 0.14 0.11 0.04 0.13 18 16 -0.09 0.01 0.13 -0.10 -0.02 -0.04 0.08 0.02 0.00 19 8 -0.03 0.05 0.02 -0.42 0.14 -0.16 0.17 0.14 -0.16 4 5 6 A A A Frequencies -- 115.2395 176.8527 224.0763 Red. masses -- 6.5544 8.9205 4.8697 Frc consts -- 0.0513 0.1644 0.1441 IR Inten -- 2.6443 1.3541 19.2916 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 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 8 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 9 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 10 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 11 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 12 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 13 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 14 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 15 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 16 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 17 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 18 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 19 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 7 8 9 A A A Frequencies -- 242.7507 295.1746 304.8137 Red. masses -- 3.9101 14.1801 9.0836 Frc consts -- 0.1358 0.7279 0.4973 IR Inten -- 0.1956 60.4322 70.8116 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 0.12 -0.07 -0.25 0.12 -0.09 -0.15 -0.03 -0.01 0.07 8 1 -0.28 0.10 0.37 -0.02 0.03 0.10 -0.06 0.02 0.14 9 1 -0.27 0.09 0.36 -0.15 0.01 0.15 -0.04 0.00 0.11 10 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 0.12 -0.04 -0.09 11 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 -0.04 0.09 -0.04 12 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 13 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 14 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 0.08 -0.18 -0.16 15 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 16 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 17 8 0.08 0.01 -0.03 0.27 0.22 0.48 0.34 0.09 -0.25 18 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.01 0.18 19 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 10 11 12 A A A Frequencies -- 348.8107 420.3211 434.7638 Red. masses -- 2.7529 2.6376 2.5784 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.3617 2.7181 9.3371 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 -0.01 -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 0.02 0.02 0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 8 1 0.03 0.01 -0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 9 1 0.06 -0.01 -0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 10 1 0.02 0.04 0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 11 6 -0.10 0.17 -0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 12 1 -0.04 0.44 -0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 13 1 -0.29 0.05 -0.35 0.32 0.10 0.21 0.21 -0.04 -0.08 14 6 -0.02 -0.24 0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 15 1 0.12 -0.43 0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 16 1 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 17 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 18 16 0.03 0.01 -0.02 0.02 0.00 0.01 0.01 0.00 -0.01 19 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 448.0953 490.1370 558.0354 Red. masses -- 2.8211 4.8944 6.7865 Frc consts -- 0.3337 0.6928 1.2451 IR Inten -- 6.1210 0.6731 1.6903 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 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 8 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 9 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 10 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 11 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 12 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 13 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 14 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 15 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 16 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 17 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 18 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 19 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 16 17 18 A A A Frequencies -- 703.0258 711.1375 747.8769 Red. masses -- 1.1949 2.2536 1.1282 Frc consts -- 0.3480 0.6715 0.3718 IR Inten -- 23.6521 0.2085 5.8740 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 0.04 -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 -0.10 0.04 0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 8 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 9 1 -0.17 0.08 0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 10 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 11 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 -0.46 0.23 0.45 0.09 -0.11 -0.08 -0.12 0.07 0.12 13 1 0.36 -0.21 -0.41 -0.18 0.17 0.29 0.15 -0.09 -0.18 14 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 15 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 16 1 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 17 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 18 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 19 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 812.6040 821.9346 853.9550 Red. masses -- 1.2639 5.8116 2.9222 Frc consts -- 0.4917 2.3132 1.2555 IR Inten -- 41.4447 3.1861 32.9235 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 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 8 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 9 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 10 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 12 1 -0.16 0.05 0.15 -0.12 -0.29 -0.03 -0.12 0.15 0.03 13 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.13 0.02 14 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 15 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 16 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 17 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 18 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 19 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 22 23 24 A A A Frequencies -- 894.0046 898.2241 948.7146 Red. masses -- 2.9189 1.9551 1.5132 Frc consts -- 1.3745 0.9293 0.8024 IR Inten -- 60.4623 42.6849 4.0233 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 0.02 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 8 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 9 1 -0.31 0.11 0.19 0.23 -0.10 -0.41 -0.16 0.09 0.12 10 1 -0.26 0.00 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 11 6 0.05 0.07 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 12 1 0.01 0.10 0.04 -0.10 0.00 0.10 0.22 0.48 -0.12 13 1 -0.08 0.16 0.16 -0.01 0.13 0.15 -0.32 -0.21 -0.22 14 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 15 1 -0.20 0.02 0.25 0.10 -0.07 0.03 0.34 -0.27 0.13 16 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 17 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 18 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 19 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.9970 962.0365 985.2738 Red. masses -- 1.5531 1.5213 1.6856 Frc consts -- 0.8416 0.8296 0.9641 IR Inten -- 3.9224 2.9282 2.9963 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 -0.13 0.11 -0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 8 1 0.06 -0.16 -0.21 -0.22 0.03 0.27 0.21 -0.10 -0.34 9 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 10 1 -0.14 0.19 0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 11 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 12 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 13 1 0.19 0.11 0.11 0.22 0.16 0.17 0.03 0.01 0.01 14 6 0.03 0.12 0.02 0.00 0.02 0.01 0.01 0.01 0.00 15 1 0.37 -0.34 0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 16 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 17 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4691 1054.8147 1106.1944 Red. masses -- 1.3556 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2947 IR Inten -- 112.1984 6.1856 5.2045 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 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 8 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 9 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 10 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 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 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 13 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 14 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 15 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 16 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 17 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 18 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 19 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2145 1185.6933 1194.5058 Red. masses -- 1.3589 13.4811 1.0618 Frc consts -- 1.0908 11.1665 0.8926 IR Inten -- 6.2795 185.4800 2.8505 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 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 8 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 9 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 10 1 0.13 0.54 -0.07 0.07 0.31 -0.04 0.14 0.62 -0.08 11 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 12 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 13 1 -0.16 -0.09 -0.07 -0.17 0.01 0.11 -0.03 -0.01 -0.01 14 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 15 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 16 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 17 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 18 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 19 8 0.00 0.02 0.01 -0.10 -0.44 -0.35 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7785 1307.3356 1322.7345 Red. masses -- 1.3230 1.1621 1.1882 Frc consts -- 1.2628 1.1702 1.2249 IR Inten -- 1.4711 20.4105 25.6680 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 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 8 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 9 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 10 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 11 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 12 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 13 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 14 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 15 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 16 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.2698 1382.5678 1446.7173 Red. masses -- 1.8930 1.9373 6.5326 Frc consts -- 2.0606 2.1818 8.0557 IR Inten -- 5.7105 11.0113 22.7523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.17 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 8 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 9 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 10 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 11 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 12 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 13 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 14 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 15 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 16 1 -0.14 -0.11 -0.10 -0.24 -0.15 -0.15 0.23 0.12 0.10 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1575.0870 1650.0573 1661.7611 Red. masses -- 8.4103 9.6650 9.8381 Frc consts -- 12.2934 15.5042 16.0066 IR Inten -- 116.2607 76.2595 9.7908 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.14 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 0.18 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 0.08 -0.02 0.05 -0.01 -0.11 0.02 -0.18 -0.03 -0.11 8 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 9 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 10 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 11 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 12 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 13 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 14 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 15 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 16 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 17 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 18 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5293 2708.0595 2717.0637 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0519 4.7360 4.7624 IR Inten -- 37.2252 39.7717 50.7876 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 -0.02 0.26 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 8 1 0.04 0.18 -0.03 0.00 0.01 0.00 0.01 -0.06 0.02 9 1 -0.10 0.13 -0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 10 1 -0.08 0.22 -0.12 0.01 0.00 0.01 0.00 0.00 0.00 11 6 0.01 0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 12 1 0.01 0.01 -0.02 0.56 0.06 0.56 0.01 0.00 0.01 13 1 -0.01 0.02 -0.01 0.01 -0.53 0.29 0.00 0.00 0.00 14 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 15 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.44 0.52 0.42 16 1 0.00 0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2759 2747.3634 2756.1487 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.7983 53.2576 80.7438 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 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 8 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 9 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 10 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 13 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 16 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.8154 2765.5260 2775.8925 Red. masses -- 1.0582 1.0732 1.0533 Frc consts -- 4.7554 4.8362 4.7822 IR Inten -- 212.2264 203.1471 125.2043 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 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 8 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 9 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 10 1 0.23 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 11 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 12 1 0.38 0.01 0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 13 1 -0.04 0.61 -0.36 0.02 -0.25 0.15 0.01 -0.15 0.09 14 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 15 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 16 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.802112225.740042619.43055 X 0.99948 0.01444 0.02898 Y -0.01347 0.99935 -0.03331 Z -0.02944 0.03290 0.99902 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 0.03307 Rotational constants (GHZ): 1.65755 0.81085 0.68898 1 imaginary frequencies ignored. Zero-point vibrational energy 346560.5 (Joules/Mol) 82.82995 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.11 165.80 254.45 322.40 (Kelvin) 349.26 424.69 438.56 501.86 604.75 625.53 644.71 705.20 802.89 1011.50 1023.17 1076.03 1169.15 1182.58 1228.65 1286.27 1292.34 1364.99 1379.78 1384.15 1417.59 1492.68 1517.64 1591.56 1679.36 1705.95 1718.63 1831.24 1880.96 1903.12 1955.68 1989.20 2081.50 2266.20 2374.06 2390.90 2497.04 3896.29 3909.24 3948.40 3952.84 3965.48 3973.63 3978.97 3993.89 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095970 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090562 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.186 99.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.773 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.791 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.361 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.390 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.719216D-44 -44.143141 -101.643337 Total V=0 0.372872D+17 16.571560 38.157427 Vib (Bot) 0.931502D-58 -58.030816 -133.620892 Vib (Bot) 1 0.325130D+01 0.512056 1.179054 Vib (Bot) 2 0.244503D+01 0.388283 0.894056 Vib (Bot) 3 0.177525D+01 0.249259 0.573940 Vib (Bot) 4 0.113692D+01 0.055729 0.128321 Vib (Bot) 5 0.881231D+00 -0.054910 -0.126435 Vib (Bot) 6 0.806729D+00 -0.093273 -0.214768 Vib (Bot) 7 0.646025D+00 -0.189751 -0.436918 Vib (Bot) 8 0.622211D+00 -0.206062 -0.474476 Vib (Bot) 9 0.529347D+00 -0.276260 -0.636111 Vib (Bot) 10 0.417648D+00 -0.379189 -0.873116 Vib (Bot) 11 0.399273D+00 -0.398730 -0.918110 Vib (Bot) 12 0.383294D+00 -0.416468 -0.958954 Vib (Bot) 13 0.338245D+00 -0.470769 -1.083986 Vib (Bot) 14 0.279050D+00 -0.554318 -1.276365 Vib (V=0) 0.482930D+03 2.683884 6.179872 Vib (V=0) 1 0.378952D+01 0.578584 1.332239 Vib (V=0) 2 0.299563D+01 0.476488 1.097153 Vib (V=0) 3 0.234432D+01 0.370016 0.851994 Vib (V=0) 4 0.174201D+01 0.241050 0.555038 Vib (V=0) 5 0.151320D+01 0.179896 0.414225 Vib (V=0) 6 0.144911D+01 0.161102 0.370950 Vib (V=0) 7 0.131691D+01 0.119557 0.275291 Vib (V=0) 8 0.129821D+01 0.113346 0.260990 Vib (V=0) 9 0.122815D+01 0.089253 0.205512 Vib (V=0) 10 0.115148D+01 0.061257 0.141051 Vib (V=0) 11 0.113986D+01 0.056851 0.130904 Vib (V=0) 12 0.113001D+01 0.053083 0.122227 Vib (V=0) 13 0.110366D+01 0.042837 0.098635 Vib (V=0) 14 0.107260D+01 0.030437 0.070084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901907D+06 5.955162 13.712266 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004971 0.000008301 -0.000007637 2 6 0.000009642 0.000001840 0.000005071 3 6 -0.000021007 0.000007256 -0.000027305 4 6 -0.000048077 -0.000038576 0.000010007 5 6 0.000012417 0.000004649 0.000012700 6 6 -0.000004427 -0.000013188 0.000001034 7 1 -0.000000175 0.000000281 0.000000368 8 1 -0.000001401 0.000000752 0.000002560 9 1 -0.000000151 -0.000000075 0.000000512 10 1 0.000000719 -0.000000338 -0.000000420 11 6 0.000075478 0.000011286 -0.000021925 12 1 -0.000006112 -0.000000812 0.000010008 13 1 -0.000016347 0.000007754 -0.000005341 14 6 0.000029102 0.000011943 -0.000004934 15 1 -0.000005179 -0.000002395 0.000002173 16 1 0.000000673 0.000001134 -0.000006336 17 8 -0.000015851 0.000051525 0.000013691 18 16 -0.000003893 -0.000051879 0.000014580 19 8 -0.000000440 0.000000542 0.000001195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075478 RMS 0.000018667 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050970 RMS 0.000014158 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 --- -0.03930 0.00559 0.00704 0.00854 0.01075 Eigenvalues --- 0.01452 0.01750 0.01965 0.02274 0.02312 Eigenvalues --- 0.02665 0.02764 0.02889 0.03060 0.03300 Eigenvalues --- 0.03446 0.06442 0.07431 0.08136 0.08681 Eigenvalues --- 0.09755 0.10322 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13958 0.14789 0.14970 0.16478 Eigenvalues --- 0.19693 0.24028 0.26149 0.26251 0.26429 Eigenvalues --- 0.26929 0.27281 0.27437 0.28033 0.28421 Eigenvalues --- 0.31177 0.40349 0.41843 0.44149 0.46898 Eigenvalues --- 0.49350 0.60793 0.64171 0.67699 0.70872 Eigenvalues --- 0.89987 Eigenvectors required to have negative eigenvalues: R15 D19 D25 D28 D17 1 -0.70873 0.30530 -0.29617 -0.25693 0.23907 R16 R19 A29 R7 D18 1 -0.17513 0.14872 -0.13246 0.12615 -0.11692 Angle between quadratic step and forces= 92.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032983 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00001 0.00000 -0.00001 -0.00001 2.55873 R2 2.73751 -0.00001 0.00000 0.00002 0.00002 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 -0.00001 0.00000 0.00002 0.00002 2.76011 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75958 -0.00003 0.00000 0.00005 0.00005 2.75963 R7 2.59707 0.00001 0.00000 -0.00006 -0.00006 2.59701 R8 2.75832 -0.00001 0.00000 0.00003 0.00003 2.75835 R9 2.58601 0.00004 0.00000 -0.00003 -0.00003 2.58598 R10 2.55790 0.00001 0.00000 -0.00001 -0.00001 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 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R14 2.04707 0.00001 0.00000 0.00003 0.00003 2.04710 R15 3.97275 -0.00002 0.00000 0.00138 0.00138 3.97413 R16 4.08156 -0.00001 0.00000 -0.00004 -0.00004 4.08153 R17 2.04796 0.00000 0.00000 -0.00002 -0.00002 2.04794 R18 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R19 2.74359 0.00005 0.00000 -0.00004 -0.00004 2.74355 R20 2.69454 0.00000 0.00000 -0.00003 -0.00003 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12232 -0.00001 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05204 0.00001 0.00000 0.00001 0.00001 2.05205 A8 2.10225 0.00002 0.00000 0.00000 0.00000 2.10224 A9 2.12207 -0.00003 0.00000 0.00001 0.00001 2.12208 A10 2.06090 0.00001 0.00000 -0.00003 -0.00003 2.06087 A11 2.11237 -0.00003 0.00000 0.00007 0.00007 2.11244 A12 2.10321 0.00002 0.00000 -0.00004 -0.00004 2.10318 A13 2.12375 0.00000 0.00000 0.00002 0.00002 2.12377 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11796 A16 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.16413 0.00000 0.00000 0.00003 0.00003 2.16416 A20 2.13305 -0.00001 0.00000 -0.00012 -0.00013 2.13293 A21 1.70421 -0.00004 0.00000 0.00007 0.00007 1.70428 A22 1.97849 0.00000 0.00000 0.00011 0.00011 1.97860 A23 1.74768 0.00004 0.00000 0.00051 0.00051 1.74819 A24 2.14317 0.00000 0.00000 0.00002 0.00002 2.14319 A25 2.11784 0.00000 0.00000 0.00002 0.00002 2.11786 A26 1.96294 0.00000 0.00000 0.00006 0.00006 1.96300 A27 2.11826 -0.00003 0.00000 -0.00009 -0.00009 2.11817 A28 1.98681 -0.00002 0.00000 0.00016 0.00016 1.98698 A29 2.27709 0.00000 0.00000 0.00006 0.00006 2.27715 D1 0.01478 0.00000 0.00000 -0.00006 -0.00006 0.01472 D2 -3.12827 0.00000 0.00000 -0.00013 -0.00013 -3.12840 D3 -3.13226 0.00000 0.00000 -0.00001 -0.00001 -3.13227 D4 0.00787 0.00000 0.00000 -0.00007 -0.00007 0.00780 D5 -0.00160 0.00000 0.00000 0.00006 0.00006 -0.00155 D6 3.13259 0.00000 0.00000 0.00008 0.00008 3.13267 D7 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D8 -0.00376 0.00000 0.00000 0.00002 0.00002 -0.00373 D9 -0.00299 0.00000 0.00000 -0.00007 -0.00007 -0.00306 D10 -3.02118 0.00001 0.00000 -0.00027 -0.00027 -3.02145 D11 3.14001 0.00000 0.00000 -0.00001 -0.00001 3.14000 D12 0.12182 0.00001 0.00000 -0.00021 -0.00021 0.12161 D13 -0.02063 -0.00001 0.00000 0.00021 0.00021 -0.02041 D14 -3.03869 0.00000 0.00000 0.00024 0.00024 -3.03844 D15 2.99608 -0.00001 0.00000 0.00041 0.00041 2.99649 D16 -0.02198 0.00000 0.00000 0.00044 0.00044 -0.02154 D17 -2.79841 0.00000 0.00000 -0.00021 -0.00021 -2.79862 D18 -0.04728 0.00000 0.00000 0.00012 0.00012 -0.04716 D19 0.47161 0.00001 0.00000 -0.00042 -0.00042 0.47120 D20 -3.06044 0.00001 0.00000 -0.00008 -0.00008 -3.06052 D21 0.03436 0.00001 0.00000 -0.00023 -0.00023 0.03413 D22 -3.11798 0.00000 0.00000 -0.00019 -0.00019 -3.11818 D23 3.05309 -0.00001 0.00000 -0.00025 -0.00025 3.05284 D24 -0.09925 -0.00001 0.00000 -0.00022 -0.00022 -0.09946 D25 -0.37614 -0.00002 0.00000 0.00024 0.00024 -0.37590 D26 2.90572 -0.00001 0.00000 0.00016 0.00016 2.90588 D27 1.03609 -0.00004 0.00000 -0.00047 -0.00047 1.03562 D28 2.89196 -0.00001 0.00000 0.00027 0.00027 2.89224 D29 -0.10936 0.00000 0.00000 0.00019 0.00019 -0.10917 D30 -1.97899 -0.00003 0.00000 -0.00044 -0.00044 -1.97943 D31 -0.02345 0.00000 0.00000 0.00009 0.00009 -0.02336 D32 3.12585 0.00000 0.00000 0.00007 0.00007 3.12592 D33 3.12936 0.00000 0.00000 0.00006 0.00006 3.12942 D34 -0.00453 0.00000 0.00000 0.00004 0.00004 -0.00449 D35 -0.69775 0.00000 0.00000 0.00047 0.00047 -0.69728 D36 -2.87552 0.00001 0.00000 0.00043 0.00043 -2.87509 D37 1.78183 0.00000 0.00000 -0.00028 -0.00028 1.78155 D38 2.34479 0.00000 0.00000 -0.00028 -0.00028 2.34452 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001286 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy= 6.969698D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0845 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R15 R(11,17) 2.1023 -DE/DX = 0.0 ! ! R16 R(12,17) 2.1599 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0837 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0827 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4518 -DE/DX = 0.0001 ! ! R20 R(18,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8152 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5216 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6624 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6002 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3604 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0393 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.573 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.4499 -DE/DX = 0.0 ! ! A9 A(4,3,14) 121.5854 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0809 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0301 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5051 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6819 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9648 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3504 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2216 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.8906 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8864 -DE/DX = 0.0 ! ! A19 A(4,11,12) 123.9954 -DE/DX = 0.0 ! ! A20 A(4,11,13) 122.2148 -DE/DX = 0.0 ! ! A21 A(4,11,17) 97.644 -DE/DX = 0.0 ! ! A22 A(12,11,13) 113.3591 -DE/DX = 0.0 ! ! A23 A(13,11,17) 100.1346 -DE/DX = 0.0 ! ! A24 A(3,14,15) 122.7945 -DE/DX = 0.0 ! ! A25 A(3,14,16) 121.3433 -DE/DX = 0.0 ! ! A26 A(15,14,16) 112.4682 -DE/DX = 0.0 ! ! A27 A(11,17,18) 121.3676 -DE/DX = 0.0 ! ! A28 A(12,17,18) 113.8361 -DE/DX = 0.0 ! ! A29 A(17,18,19) 130.4675 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8471 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.2367 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4653 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4509 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.092 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.4842 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7913 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2152 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.171 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -173.1008 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9093 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) 6.9796 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1819 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.104 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 171.6627 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) -1.2595 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) -160.3371 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) -2.709 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) 27.0215 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) -175.3503 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9686 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.6473 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9294 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) -5.6865 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) -21.5515 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) 166.4854 -DE/DX = 0.0 ! ! D27 D(3,4,11,17) 59.3634 -DE/DX = 0.0 ! ! D28 D(5,4,11,12) 165.6974 -DE/DX = 0.0 ! ! D29 D(5,4,11,13) -6.2657 -DE/DX = 0.0 ! ! D30 D(5,4,11,17) -113.3878 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3435 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.0977 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.2993 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.2595 -DE/DX = 0.0 ! ! D35 D(4,11,17,18) -39.978 -DE/DX = 0.0 ! ! D36 D(13,11,17,18) -164.7554 -DE/DX = 0.0 ! ! D37 D(11,17,18,19) 102.0911 -DE/DX = 0.0 ! ! D38 D(12,17,18,19) 134.3468 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-111|Freq|RPM6|ZDO|C8H8O2S1|TP1414|13-Feb-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||e ndo guess TS PM6||0,1|C,-2.5449799435,-1.1057562445,-0.2781375634|C,-1 .4736692428,-1.3865579077,0.5008637705|C,-0.5089464442,-0.3560416373,0 .8758671696|C,-0.7368571879,0.9971214226,0.3763601603|C,-1.894061874,1 .2263958925,-0.48321259|C,-2.7630201444,0.2335260862,-0.7853935486|H,- 3.2688901777,-1.8740639718,-0.5501743061|H,-1.2944032236,-2.3933217538 ,0.8770520438|H,-2.0341622743,2.2383680798,-0.8642550667|H,-3.63438652 63,0.4040349411,-1.4138782595|C,0.1823829607,1.9895537435,0.5831272133 |H,0.9304103058,1.9692951741,1.3681675535|H,0.1448891076,2.9316855782, 0.0497940153|C,0.6424650638,-0.6911063744,1.5472208166|H,1.2241990476, 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THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 13 14:10:03 2017.