Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10832. 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 11-Jun-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_ts_pm6_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq pm6 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.0652 -0.28891 -0.30696 O 1.76026 1.13302 -0.38541 O 1.80415 -1.35135 -1.21801 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 C 0.62804 -0.70704 1.56913 H 0.91206 1.96396 1.40252 H 0.18368 2.90032 0.02751 H 1.22527 0.00888 2.11679 H 0.82753 -1.72731 1.86482 Add virtual bond connecting atoms C14 and O2 Dist= 3.78D+00. Add virtual bond connecting atoms H16 and O2 Dist= 4.06D+00. The following ModRedundant input section has been read: B 2 16 B B 2 14 B GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4564 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4237 calculate D2E/DX2 analytically ! ! R3 R(2,14) 2.0024 calculate D2E/DX2 analytically ! ! R4 R(2,16) 2.1463 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3548 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.447 calculate D2E/DX2 analytically ! ! R7 R(4,10) 1.09 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4603 calculate D2E/DX2 analytically ! ! R9 R(5,11) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4562 calculate D2E/DX2 analytically ! ! R11 R(6,15) 1.3742 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4561 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.3759 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3551 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(9,13) 1.0875 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0857 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0841 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0813 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.0808 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 130.9756 calculate D2E/DX2 analytically ! ! A2 A(1,2,14) 122.7788 calculate D2E/DX2 analytically ! ! A3 A(1,2,16) 114.574 calculate D2E/DX2 analytically ! ! A4 A(5,4,9) 120.8033 calculate D2E/DX2 analytically ! ! A5 A(5,4,10) 121.4833 calculate D2E/DX2 analytically ! ! A6 A(9,4,10) 117.7128 calculate D2E/DX2 analytically ! ! A7 A(4,5,6) 121.5604 calculate D2E/DX2 analytically ! ! A8 A(4,5,11) 121.3699 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 117.0695 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 117.531 calculate D2E/DX2 analytically ! ! A11 A(5,6,15) 120.4427 calculate D2E/DX2 analytically ! ! A12 A(7,6,15) 121.6472 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 118.2844 calculate D2E/DX2 analytically ! ! A14 A(6,7,14) 120.7567 calculate D2E/DX2 analytically ! ! A15 A(8,7,14) 120.5139 calculate D2E/DX2 analytically ! ! A16 A(7,8,9) 121.631 calculate D2E/DX2 analytically ! ! A17 A(7,8,12) 117.1018 calculate D2E/DX2 analytically ! ! A18 A(9,8,12) 121.2629 calculate D2E/DX2 analytically ! ! A19 A(4,9,8) 120.1518 calculate D2E/DX2 analytically ! ! A20 A(4,9,13) 117.9868 calculate D2E/DX2 analytically ! ! A21 A(8,9,13) 121.8602 calculate D2E/DX2 analytically ! ! A22 A(2,14,7) 99.3037 calculate D2E/DX2 analytically ! ! A23 A(2,14,17) 97.871 calculate D2E/DX2 analytically ! ! A24 A(7,14,16) 123.4523 calculate D2E/DX2 analytically ! ! A25 A(7,14,17) 121.8905 calculate D2E/DX2 analytically ! ! A26 A(16,14,17) 113.6397 calculate D2E/DX2 analytically ! ! A27 A(6,15,18) 123.1522 calculate D2E/DX2 analytically ! ! A28 A(6,15,19) 121.5168 calculate D2E/DX2 analytically ! ! A29 A(18,15,19) 112.6127 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,14) 100.8282 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,16) 133.9837 calculate D2E/DX2 analytically ! ! D3 D(1,2,14,7) -39.9566 calculate D2E/DX2 analytically ! ! D4 D(1,2,14,17) -164.2256 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,6) 0.8805 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,11) -179.3201 calculate D2E/DX2 analytically ! ! D7 D(10,4,5,6) -179.4283 calculate D2E/DX2 analytically ! ! D8 D(10,4,5,11) 0.3711 calculate D2E/DX2 analytically ! ! D9 D(5,4,9,8) -0.1708 calculate D2E/DX2 analytically ! ! D10 D(5,4,9,13) 179.4371 calculate D2E/DX2 analytically ! ! D11 D(10,4,9,8) -179.8734 calculate D2E/DX2 analytically ! ! D12 D(10,4,9,13) -0.2654 calculate D2E/DX2 analytically ! ! D13 D(4,5,6,7) 0.0497 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,15) -172.9972 calculate D2E/DX2 analytically ! ! D15 D(11,5,6,7) -179.7579 calculate D2E/DX2 analytically ! ! D16 D(11,5,6,15) 7.1952 calculate D2E/DX2 analytically ! ! D17 D(5,6,7,8) -1.6078 calculate D2E/DX2 analytically ! ! D18 D(5,6,7,14) -173.9918 calculate D2E/DX2 analytically ! ! D19 D(15,6,7,8) 171.3502 calculate D2E/DX2 analytically ! ! D20 D(15,6,7,14) -1.0338 calculate D2E/DX2 analytically ! ! D21 D(5,6,15,18) -161.0297 calculate D2E/DX2 analytically ! ! D22 D(5,6,15,19) -1.101 calculate D2E/DX2 analytically ! ! D23 D(7,6,15,18) 26.2146 calculate D2E/DX2 analytically ! ! D24 D(7,6,15,19) -173.8568 calculate D2E/DX2 analytically ! ! D25 D(6,7,8,9) 2.3678 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,12) -178.3787 calculate D2E/DX2 analytically ! ! D27 D(14,7,8,9) 174.771 calculate D2E/DX2 analytically ! ! D28 D(14,7,8,12) -5.9755 calculate D2E/DX2 analytically ! ! D29 D(6,7,14,2) 61.1437 calculate D2E/DX2 analytically ! ! D30 D(6,7,14,16) -25.7463 calculate D2E/DX2 analytically ! ! D31 D(6,7,14,17) 166.5326 calculate D2E/DX2 analytically ! ! D32 D(8,7,14,2) -111.0704 calculate D2E/DX2 analytically ! ! D33 D(8,7,14,16) 162.0396 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,17) -5.6815 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,4) -1.4847 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,13) 178.9229 calculate D2E/DX2 analytically ! ! D37 D(12,8,9,4) 179.2927 calculate D2E/DX2 analytically ! ! D38 D(12,8,9,13) -0.2996 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 16 0 2.065200 -0.288910 -0.306960 2 8 0 1.760260 1.133020 -0.385410 3 8 0 1.804150 -1.351350 -1.218010 4 6 0 -2.556300 -1.106560 -0.264910 5 6 0 -1.492090 -1.390490 0.523980 6 6 0 -0.516670 -0.366940 0.889120 7 6 0 -0.728250 0.978680 0.374230 8 6 0 -1.871650 1.212380 -0.496570 9 6 0 -2.753450 0.226630 -0.791660 10 1 0 -3.288630 -1.869420 -0.529170 11 1 0 -1.328780 -2.393330 0.916510 12 1 0 -1.996360 2.220410 -0.892860 13 1 0 -3.618080 0.401360 -1.427630 14 6 0 0.211170 1.964060 0.573380 15 6 0 0.628040 -0.707040 1.569130 16 1 0 0.912060 1.963960 1.402520 17 1 0 0.183680 2.900320 0.027510 18 1 0 1.225270 0.008880 2.116790 19 1 0 0.827530 -1.727310 1.864820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456375 0.000000 3 O 1.423706 2.620543 0.000000 4 C 4.693462 4.864456 4.470106 0.000000 5 C 3.815528 4.215789 3.728439 1.354809 0.000000 6 C 2.846533 3.009770 3.285615 2.457420 1.460283 7 C 3.142319 2.606445 3.791743 2.845785 2.493761 8 C 4.217655 3.634477 4.539239 2.428970 2.821439 9 C 4.870329 4.621705 4.841850 1.446972 2.436599 10 H 5.586670 5.875934 5.165201 1.089998 2.136833 11 H 4.176669 4.865420 3.931558 2.135026 1.089237 12 H 4.810014 3.943617 5.225617 3.431703 3.911563 13 H 5.833699 5.527033 5.702325 2.180165 3.396961 14 C 3.047671 2.002395 4.091284 4.217858 3.762518 15 C 2.399995 2.913412 3.092979 3.696396 2.460568 16 H 3.054092 2.146299 4.319060 4.923204 4.219491 17 H 3.717953 2.404050 4.717408 4.862930 4.633113 18 H 2.582388 2.794801 3.647769 4.606189 3.446640 19 H 2.883999 3.756995 3.255606 4.046157 2.700359 6 7 8 9 10 6 C 0.000000 7 C 1.456218 0.000000 8 C 2.500072 1.456115 0.000000 9 C 2.860163 2.454855 1.355121 0.000000 10 H 3.457276 3.934889 3.392106 2.179161 0.000000 11 H 2.183238 3.467731 3.910581 3.436818 2.491081 12 H 3.472652 2.180714 1.090286 2.135084 4.304526 13 H 3.946690 3.454145 2.138842 1.087462 2.464185 14 C 2.462317 1.375916 2.459259 3.697427 5.306579 15 C 1.374206 2.471631 3.768254 4.228421 4.592852 16 H 2.781716 2.172274 3.452601 4.611801 6.005999 17 H 3.450775 2.155117 2.710753 4.055415 5.925981 18 H 2.163971 2.791642 4.227171 4.933225 5.559173 19 H 2.146968 3.459002 4.637188 4.868078 4.763838 11 12 13 14 15 11 H 0.000000 12 H 5.000608 0.000000 13 H 4.306527 2.494974 0.000000 14 C 4.634224 2.662473 4.594478 0.000000 15 C 2.664326 4.638840 5.314006 2.880985 0.000000 16 H 4.923774 3.713952 5.565396 1.085689 2.691220 17 H 5.576790 2.462099 4.776569 1.084118 3.948049 18 H 3.706003 4.932318 6.014565 2.689469 1.081275 19 H 2.447968 5.582441 5.927471 3.959031 1.080824 16 17 18 19 16 H 0.000000 17 H 1.816029 0.000000 18 H 2.104904 3.716238 0.000000 19 H 3.721067 5.020479 1.798900 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 16 0 2.065200 -0.288911 -0.306960 2 8 0 1.760261 1.133019 -0.385410 3 8 0 1.804150 -1.351351 -1.218010 4 6 0 -2.556300 -1.106559 -0.264910 5 6 0 -1.492090 -1.390489 0.523980 6 6 0 -0.516670 -0.366940 0.889120 7 6 0 -0.728249 0.978680 0.374230 8 6 0 -1.871649 1.212381 -0.496570 9 6 0 -2.753450 0.226631 -0.791660 10 1 0 -3.288631 -1.869418 -0.529170 11 1 0 -1.328781 -2.393329 0.916510 12 1 0 -1.996359 2.220411 -0.892860 13 1 0 -3.618079 0.401362 -1.427630 14 6 0 0.211171 1.964060 0.573380 15 6 0 0.628040 -0.707040 1.569130 16 1 0 0.912061 1.963960 1.402520 17 1 0 0.183682 2.900320 0.027510 18 1 0 1.225270 0.008880 2.116790 19 1 0 0.827529 -1.727310 1.864820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6536063 0.8074896 0.6942808 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 341.1938401630 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) = -0.503745449072E-02 A.U. after 22 cycles NFock= 21 Conv=0.89D-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 -- -1.16905 -1.09745 -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 S 4.819459 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.631202 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.607549 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.057414 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.246036 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.802248 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 4.171023 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.070535 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.216573 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858797 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839377 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858823 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 0.846992 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.071563 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.536894 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853248 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854186 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829955 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.828127 Mulliken charges: 1 1 S 1.180541 2 O -0.631202 3 O -0.607549 4 C -0.057414 5 C -0.246036 6 C 0.197752 7 C -0.171023 8 C -0.070535 9 C -0.216573 10 H 0.141203 11 H 0.160623 12 H 0.141177 13 H 0.153008 14 C -0.071563 15 C -0.536894 16 H 0.146752 17 H 0.145814 18 H 0.170045 19 H 0.171873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.180541 2 O -0.631202 3 O -0.607549 4 C 0.083789 5 C -0.085413 6 C 0.197752 7 C -0.171023 8 C 0.070642 9 C -0.063564 14 C 0.221003 15 C -0.194976 APT charges: 1 1 S 1.180541 2 O -0.631202 3 O -0.607549 4 C -0.057414 5 C -0.246036 6 C 0.197752 7 C -0.171023 8 C -0.070535 9 C -0.216573 10 H 0.141203 11 H 0.160623 12 H 0.141177 13 H 0.153008 14 C -0.071563 15 C -0.536894 16 H 0.146752 17 H 0.145814 18 H 0.170045 19 H 0.171873 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.180541 2 O -0.631202 3 O -0.607549 4 C 0.083789 5 C -0.085413 6 C 0.197752 7 C -0.171023 8 C 0.070642 9 C -0.063564 14 C 0.221003 15 C -0.194976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0047 Y= 1.5071 Z= 2.2662 Tot= 2.7216 N-N= 3.411938401630D+02 E-N=-6.109734446671D+02 KE=-3.439975660570D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.381 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 16 -0.003413874 -0.000976422 0.004476093 2 8 -0.000393701 0.000211851 0.000237331 3 8 -0.000000970 -0.000014599 -0.000019629 4 6 -0.000002457 0.000000130 -0.000002865 5 6 0.000004732 0.000006114 0.000001660 6 6 0.000002746 0.000001368 0.000001127 7 6 -0.000000367 -0.000005911 0.000001318 8 6 -0.000006343 -0.000009435 -0.000002704 9 6 0.000007778 0.000008733 0.000005210 10 1 -0.000000468 -0.000000797 -0.000000333 11 1 -0.000000217 -0.000004157 0.000001385 12 1 0.000000034 0.000000209 -0.000000341 13 1 0.000000279 -0.000000015 -0.000000307 14 6 0.000399306 -0.000209446 -0.000241988 15 6 0.003410676 0.000996298 -0.004455901 16 1 -0.000001350 -0.000002780 0.000000669 17 1 -0.000000901 -0.000000679 -0.000000804 18 1 -0.000002367 -0.000000512 -0.000001033 19 1 -0.000002537 0.000000052 0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.004476093 RMS 0.001073140 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 0.012765542 RMS 0.002813059 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 --- -0.07663 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 --- 0.03697 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 0.40516 0.41374 0.43047 0.46017 Eigenvalues --- 0.48829 0.57164 0.63828 0.66584 0.70481 Eigenvalues --- 0.80702 Eigenvectors required to have negative eigenvalues: R3 D23 D30 D33 D21 1 -0.65603 0.29230 -0.28197 -0.23867 0.22381 R1 R4 R11 A1 R13 1 0.20254 -0.16497 0.16173 -0.13896 0.13522 RFO step: Lambda0=1.478771317D-03 Lambda=-2.30923681D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03964000 RMS(Int)= 0.00077558 Iteration 2 RMS(Cart)= 0.00119635 RMS(Int)= 0.00025650 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00025650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75215 0.00049 0.00000 -0.00938 -0.00938 2.74277 R2 2.69041 0.00002 0.00000 0.00451 0.00451 2.69493 R3 3.78398 -0.00399 0.00000 0.18737 0.18735 3.97133 R4 4.05592 -0.00074 0.00000 0.02455 0.02446 4.08038 R5 2.56022 0.00034 0.00000 -0.00158 -0.00158 2.55864 R6 2.73438 0.00060 0.00000 0.00325 0.00325 2.73763 R7 2.05980 0.00000 0.00000 0.00023 0.00023 2.06002 R8 2.75953 -0.00025 0.00000 0.00067 0.00067 2.76020 R9 2.05836 0.00000 0.00000 0.00073 0.00073 2.05909 R10 2.75185 -0.00260 0.00000 0.00779 0.00780 2.75965 R11 2.59687 0.00039 0.00000 0.00059 0.00059 2.59747 R12 2.75166 -0.00033 0.00000 0.00737 0.00737 2.75903 R13 2.60010 -0.00240 0.00000 -0.01526 -0.01526 2.58484 R14 2.56081 0.00026 0.00000 -0.00316 -0.00316 2.55765 R15 2.06034 0.00000 0.00000 0.00018 0.00018 2.06052 R16 2.05501 0.00000 0.00000 0.00073 0.00073 2.05574 R17 2.05165 -0.00015 0.00000 -0.00292 -0.00271 2.04894 R18 2.04869 0.00000 0.00000 -0.00211 -0.00211 2.04657 R19 2.04331 0.00000 0.00000 0.00481 0.00481 2.04812 R20 2.04246 0.00000 0.00000 0.00347 0.00347 2.04593 A1 2.28596 -0.00001 0.00000 -0.00905 -0.00905 2.27691 A2 2.14289 -0.00930 0.00000 -0.02159 -0.02231 2.12059 A3 1.99969 -0.00675 0.00000 -0.00976 -0.00880 1.99089 A4 2.10841 0.00006 0.00000 0.00009 0.00009 2.10850 A5 2.12028 -0.00003 0.00000 0.00080 0.00080 2.12108 A6 2.05448 -0.00003 0.00000 -0.00089 -0.00089 2.05359 A7 2.12163 -0.00076 0.00000 0.00087 0.00087 2.12250 A8 2.11830 0.00038 0.00000 -0.00018 -0.00018 2.11812 A9 2.04325 0.00038 0.00000 -0.00069 -0.00069 2.04256 A10 2.05130 0.00054 0.00000 0.00082 0.00082 2.05212 A11 2.10212 0.00260 0.00000 -0.00049 -0.00049 2.10163 A12 2.12314 -0.00335 0.00000 -0.00075 -0.00076 2.12239 A13 2.06445 0.00106 0.00000 -0.00398 -0.00398 2.06047 A14 2.10760 -0.00641 0.00000 0.00567 0.00566 2.11327 A15 2.10337 0.00517 0.00000 -0.00100 -0.00101 2.10235 A16 2.12286 -0.00095 0.00000 0.00109 0.00109 2.12395 A17 2.04381 0.00047 0.00000 -0.00266 -0.00266 2.04115 A18 2.11644 0.00047 0.00000 0.00159 0.00159 2.11802 A19 2.09704 0.00001 0.00000 0.00123 0.00123 2.09828 A20 2.05926 -0.00001 0.00000 -0.00177 -0.00177 2.05749 A21 2.12686 0.00000 0.00000 0.00053 0.00053 2.12740 A22 1.73318 -0.01277 0.00000 -0.03243 -0.03227 1.70090 A23 1.70817 0.00948 0.00000 0.03505 0.03517 1.74334 A24 2.15465 0.00140 0.00000 0.01249 0.01116 2.16581 A25 2.12739 0.00090 0.00000 0.00579 0.00523 2.13262 A26 1.98339 -0.00173 0.00000 -0.00415 -0.00512 1.97827 A27 2.14941 0.00000 0.00000 -0.00609 -0.00630 2.14311 A28 2.12087 0.00000 0.00000 -0.00282 -0.00303 2.11784 A29 1.96546 0.00000 0.00000 -0.00184 -0.00206 1.96340 D1 1.75978 0.00081 0.00000 0.02054 0.02095 1.78074 D2 2.33846 -0.00080 0.00000 0.00717 0.00676 2.34522 D3 -0.69737 0.00012 0.00000 0.00276 0.00203 -0.69535 D4 -2.86628 -0.00004 0.00000 -0.00452 -0.00415 -2.87042 D5 0.01537 0.00061 0.00000 -0.00054 -0.00054 0.01483 D6 -3.12973 0.00120 0.00000 0.00135 0.00134 -3.12838 D7 -3.13161 -0.00013 0.00000 -0.00071 -0.00071 -3.13233 D8 0.00648 0.00046 0.00000 0.00117 0.00117 0.00765 D9 -0.00298 -0.00049 0.00000 0.00033 0.00033 -0.00265 D10 3.13177 -0.00059 0.00000 -0.00017 -0.00017 3.13160 D11 -3.13938 0.00023 0.00000 0.00049 0.00049 -3.13889 D12 -0.00463 0.00012 0.00000 -0.00001 -0.00001 -0.00464 D13 0.00087 0.00037 0.00000 -0.00146 -0.00146 -0.00059 D14 -3.01937 0.00249 0.00000 0.00245 0.00245 -3.01692 D15 -3.13737 -0.00020 0.00000 -0.00326 -0.00327 -3.14063 D16 0.12558 0.00193 0.00000 0.00064 0.00064 0.12622 D17 -0.02806 -0.00146 0.00000 0.00367 0.00367 -0.02440 D18 -3.03673 -0.00030 0.00000 -0.00207 -0.00207 -3.03880 D19 2.99062 -0.00316 0.00000 -0.00027 -0.00027 2.99035 D20 -0.01804 -0.00201 0.00000 -0.00601 -0.00601 -0.02406 D21 -2.81050 -0.00096 0.00000 0.01333 0.01330 -2.79719 D22 -0.01922 -0.00096 0.00000 -0.02548 -0.02545 -0.04466 D23 0.45753 0.00096 0.00000 0.01730 0.01726 0.47479 D24 -3.03437 0.00096 0.00000 -0.02152 -0.02149 -3.05586 D25 0.04133 0.00161 0.00000 -0.00403 -0.00402 0.03730 D26 -3.11330 0.00105 0.00000 -0.00242 -0.00241 -3.11570 D27 3.05033 -0.00046 0.00000 0.00222 0.00221 3.05254 D28 -0.10429 -0.00102 0.00000 0.00384 0.00382 -0.10047 D29 1.06716 -0.00789 0.00000 -0.03592 -0.03589 1.03126 D30 -0.44936 -0.00150 0.00000 0.07037 0.07040 -0.37896 D31 2.90654 -0.00477 0.00000 -0.01337 -0.01342 2.89312 D32 -1.93854 -0.00637 0.00000 -0.04158 -0.04156 -1.98011 D33 2.82812 0.00002 0.00000 0.06471 0.06473 2.89286 D34 -0.09916 -0.00325 0.00000 -0.01903 -0.01909 -0.11825 D35 -0.02591 -0.00063 0.00000 0.00195 0.00195 -0.02396 D36 3.12279 -0.00052 0.00000 0.00248 0.00248 3.12527 D37 3.12925 -0.00004 0.00000 0.00030 0.00029 3.12954 D38 -0.00523 0.00007 0.00000 0.00083 0.00082 -0.00440 Item Value Threshold Converged? Maximum Force 0.012766 0.000450 NO RMS Force 0.002813 0.000300 NO Maximum Displacement 0.137442 0.001800 NO RMS Displacement 0.040427 0.001200 NO Predicted change in Energy=-4.421746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.053925 -0.350469 -0.258067 2 8 0 1.800272 1.072751 -0.387268 3 8 0 1.782663 -1.424081 -1.156686 4 6 0 -2.543554 -1.105552 -0.278555 5 6 0 -1.472353 -1.385773 0.500707 6 6 0 -0.507950 -0.354936 0.875888 7 6 0 -0.737649 0.998843 0.378773 8 6 0 -1.893987 1.226989 -0.482898 9 6 0 -2.761849 0.233652 -0.786092 10 1 0 -3.267139 -1.874121 -0.550738 11 1 0 -1.292859 -2.392393 0.877238 12 1 0 -2.034326 2.238935 -0.863950 13 1 0 -3.632643 0.403529 -1.415596 14 6 0 0.179896 1.992063 0.585200 15 6 0 0.645691 -0.691141 1.543260 16 1 0 0.927956 1.974883 1.369876 17 1 0 0.146403 2.929908 0.044631 18 1 0 1.227763 0.027717 2.108154 19 1 0 0.846838 -1.712455 1.840933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.451409 0.000000 3 O 1.426093 2.612754 0.000000 4 C 4.659118 4.860622 4.425915 0.000000 5 C 3.752629 4.188426 3.652882 1.353973 0.000000 6 C 2.801620 2.993617 3.243661 2.457610 1.460636 7 C 3.165295 2.652042 3.818399 2.849886 2.498209 8 C 4.257338 3.698714 4.582566 2.429905 2.823433 9 C 4.879721 4.655759 4.851598 1.448693 2.437454 10 H 5.542643 5.864250 5.105899 1.090118 2.136651 11 H 4.081584 4.813903 3.812258 2.134492 1.089623 12 H 4.877079 4.036255 5.298376 3.433307 3.913644 13 H 5.851960 5.569729 5.721252 2.180894 3.397156 14 C 3.116174 2.101535 4.156088 4.214080 3.761228 15 C 2.311701 2.858551 3.019870 3.696219 2.460801 16 H 3.053730 2.159243 4.320532 4.925219 4.220301 17 H 3.806723 2.524055 4.803929 4.860582 4.631790 18 H 2.534673 2.765320 3.615910 4.604727 3.445644 19 H 2.778104 3.692057 3.153513 4.044170 2.698439 6 7 8 9 10 6 C 0.000000 7 C 1.460343 0.000000 8 C 2.503973 1.460015 0.000000 9 C 2.861585 2.457603 1.353451 0.000000 10 H 3.457790 3.939065 3.392201 2.180232 0.000000 11 H 2.183418 3.472349 3.912959 3.438125 2.491085 12 H 3.476353 2.182558 1.090382 2.134599 4.305248 13 H 3.948401 3.457622 2.137975 1.087849 2.463586 14 C 2.462932 1.367840 2.455027 3.691383 5.302809 15 C 1.374521 2.475016 3.772864 4.229947 4.592876 16 H 2.780990 2.170064 3.457669 4.614622 6.008528 17 H 3.450995 2.149933 2.709504 4.051892 5.923295 18 H 2.162776 2.792255 4.230499 4.933160 5.557952 19 H 2.147002 3.464051 4.642482 4.869415 4.761410 11 12 13 14 15 11 H 0.000000 12 H 5.003070 0.000000 13 H 4.306838 2.495526 0.000000 14 C 4.634409 2.657773 4.589343 0.000000 15 C 2.663798 4.643544 5.315757 2.886941 0.000000 16 H 4.924206 3.719518 5.570194 1.084254 2.686525 17 H 5.575984 2.461410 4.774520 1.083000 3.950592 18 H 3.704810 4.936001 6.015113 2.697419 1.083821 19 H 2.443220 5.588468 5.928584 3.968014 1.082660 16 17 18 19 16 H 0.000000 17 H 1.810849 0.000000 18 H 2.103900 3.721583 0.000000 19 H 3.718190 5.026813 1.801307 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 16 0 2.060584 -0.279674 -0.289545 2 8 0 1.761809 1.131499 -0.450519 3 8 0 1.810244 -1.383399 -1.157221 4 6 0 -2.511509 -1.173710 -0.225981 5 6 0 -1.421871 -1.401596 0.544733 6 6 0 -0.484497 -0.332902 0.880414 7 6 0 -0.762149 1.000295 0.353066 8 6 0 -1.936390 1.171487 -0.497519 9 6 0 -2.777458 0.145005 -0.763546 10 1 0 -3.214839 -1.970450 -0.468652 11 1 0 -1.206633 -2.392475 0.943619 12 1 0 -2.112719 2.168758 -0.901612 13 1 0 -3.661415 0.272484 -1.384661 14 6 0 0.127277 2.025713 0.521663 15 6 0 0.687745 -0.617069 1.539509 16 1 0 0.885983 2.051028 1.295828 17 1 0 0.057860 2.948133 -0.041553 18 1 0 1.255091 0.133129 2.078015 19 1 0 0.924014 -1.623972 1.859626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6590460 0.8136790 0.6903575 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 341.2516471958 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\jb2813\Computational Final\1106\endo_ts_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 0.016940 -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) = -0.539235638649E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-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 16 0.000582926 -0.000804625 -0.000162768 2 8 -0.000271279 0.001285682 -0.000093916 3 8 -0.000046698 -0.000146806 -0.000187322 4 6 -0.000153443 0.000215424 -0.000167338 5 6 0.000250997 0.000133374 0.000212007 6 6 -0.001115799 0.000334077 -0.000279192 7 6 -0.001005431 -0.001143257 -0.000245525 8 6 0.000271541 0.000114060 0.000307705 9 6 -0.000113236 -0.000314598 0.000011610 10 1 0.000004158 -0.000003398 0.000000932 11 1 0.000002506 -0.000004864 -0.000013509 12 1 -0.000002641 -0.000004661 -0.000001426 13 1 0.000013306 -0.000000809 -0.000004023 14 6 0.001466331 0.000148057 -0.000524373 15 6 0.000815773 -0.000100812 -0.000048167 16 1 -0.000053085 -0.000006334 0.000277329 17 1 -0.000232036 0.000364054 0.000154243 18 1 -0.000208856 0.000074885 0.000417253 19 1 -0.000205033 -0.000139449 0.000346480 ------------------------------------------------------------------- Cartesian Forces: Max 0.001466331 RMS 0.000438458 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 0.001819529 RMS 0.000428783 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 0.01109 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 0.24413 0.26263 0.26365 Eigenvalues --- 0.26795 0.27162 0.27484 0.27953 0.28063 Eigenvalues --- 0.29637 0.40521 0.41405 0.43065 0.46015 Eigenvalues --- 0.48938 0.57372 0.63828 0.66584 0.70491 Eigenvalues --- 0.81097 Eigenvectors required to have negative eigenvalues: R3 D30 D23 D33 D21 1 -0.66399 -0.28538 0.28300 -0.23856 0.21376 R1 R4 R11 A1 R13 1 0.19901 -0.16505 0.15988 -0.13480 0.13170 RFO step: Lambda0=4.411194680D-07 Lambda=-4.38973476D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00596612 RMS(Int)= 0.00001654 Iteration 2 RMS(Cart)= 0.00002072 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74277 0.00100 0.00000 0.00159 0.00159 2.74435 R2 2.69493 0.00024 0.00000 -0.00035 -0.00035 2.69457 R3 3.97133 0.00019 0.00000 -0.00599 -0.00599 3.96533 R4 4.08038 0.00006 0.00000 0.00072 0.00073 4.08110 R5 2.55864 0.00012 0.00000 0.00024 0.00024 2.55888 R6 2.73763 -0.00028 0.00000 -0.00029 -0.00029 2.73734 R7 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R8 2.76020 -0.00019 0.00000 -0.00031 -0.00031 2.75989 R9 2.05909 0.00000 0.00000 -0.00007 -0.00007 2.05901 R10 2.75965 -0.00013 0.00000 -0.00056 -0.00056 2.75909 R11 2.59747 0.00073 0.00000 -0.00006 -0.00006 2.59741 R12 2.75903 -0.00022 0.00000 -0.00103 -0.00103 2.75799 R13 2.58484 0.00150 0.00000 0.00182 0.00182 2.58666 R14 2.55765 0.00015 0.00000 0.00042 0.00042 2.55807 R15 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R16 2.05574 -0.00001 0.00000 -0.00009 -0.00009 2.05565 R17 2.04894 0.00017 0.00000 0.00077 0.00077 2.04971 R18 2.04657 0.00025 0.00000 0.00054 0.00054 2.04711 R19 2.04812 0.00015 0.00000 -0.00017 -0.00017 2.04795 R20 2.04593 0.00019 0.00000 0.00013 0.00013 2.04606 A1 2.27691 -0.00012 0.00000 -0.00032 -0.00032 2.27659 A2 2.12059 0.00101 0.00000 -0.00241 -0.00241 2.11818 A3 1.99089 0.00064 0.00000 -0.00476 -0.00475 1.98614 A4 2.10850 -0.00006 0.00000 0.00014 0.00014 2.10864 A5 2.12108 0.00002 0.00000 -0.00019 -0.00018 2.12090 A6 2.05359 0.00003 0.00000 0.00005 0.00005 2.05364 A7 2.12250 0.00005 0.00000 -0.00028 -0.00028 2.12222 A8 2.11812 -0.00003 0.00000 0.00002 0.00002 2.11814 A9 2.04256 -0.00002 0.00000 0.00026 0.00026 2.04282 A10 2.05212 0.00002 0.00000 -0.00005 -0.00005 2.05207 A11 2.10163 -0.00019 0.00000 0.00087 0.00087 2.10250 A12 2.12239 0.00019 0.00000 -0.00064 -0.00064 2.12174 A13 2.06047 -0.00005 0.00000 0.00065 0.00065 2.06112 A14 2.11327 0.00059 0.00000 -0.00120 -0.00120 2.11206 A15 2.10235 -0.00051 0.00000 0.00096 0.00096 2.10331 A16 2.12395 0.00009 0.00000 -0.00034 -0.00034 2.12361 A17 2.04115 -0.00004 0.00000 0.00041 0.00041 2.04156 A18 2.11802 -0.00005 0.00000 -0.00006 -0.00006 2.11796 A19 2.09828 -0.00006 0.00000 -0.00006 -0.00006 2.09821 A20 2.05749 0.00003 0.00000 0.00017 0.00017 2.05766 A21 2.12740 0.00003 0.00000 -0.00011 -0.00011 2.12729 A22 1.70090 0.00182 0.00000 0.00464 0.00465 1.70555 A23 1.74334 -0.00115 0.00000 0.00179 0.00178 1.74512 A24 2.16581 -0.00029 0.00000 -0.00226 -0.00228 2.16353 A25 2.13262 -0.00007 0.00000 0.00078 0.00076 2.13337 A26 1.97827 0.00026 0.00000 0.00025 0.00023 1.97850 A27 2.14311 -0.00014 0.00000 -0.00020 -0.00021 2.14291 A28 2.11784 -0.00012 0.00000 -0.00032 -0.00032 2.11752 A29 1.96340 0.00004 0.00000 -0.00051 -0.00052 1.96289 D1 1.78074 -0.00007 0.00000 0.00049 0.00049 1.78123 D2 2.34522 0.00011 0.00000 -0.00074 -0.00074 2.34448 D3 -0.69535 0.00014 0.00000 -0.00259 -0.00259 -0.69794 D4 -2.87042 -0.00002 0.00000 -0.00531 -0.00531 -2.87573 D5 0.01483 -0.00010 0.00000 -0.00010 -0.00010 0.01473 D6 -3.12838 -0.00017 0.00000 0.00008 0.00008 -3.12831 D7 -3.13233 0.00001 0.00000 0.00004 0.00004 -3.13228 D8 0.00765 -0.00006 0.00000 0.00022 0.00022 0.00786 D9 -0.00265 0.00008 0.00000 0.00079 0.00079 -0.00186 D10 3.13160 0.00009 0.00000 0.00074 0.00074 3.13234 D11 -3.13889 -0.00003 0.00000 0.00066 0.00066 -3.13823 D12 -0.00464 -0.00002 0.00000 0.00060 0.00060 -0.00404 D13 -0.00059 -0.00006 0.00000 -0.00178 -0.00178 -0.00238 D14 -3.01692 -0.00036 0.00000 -0.00335 -0.00335 -3.02028 D15 -3.14063 0.00001 0.00000 -0.00195 -0.00195 3.14060 D16 0.12622 -0.00028 0.00000 -0.00352 -0.00352 0.12270 D17 -0.02440 0.00023 0.00000 0.00291 0.00291 -0.02149 D18 -3.03880 0.00000 0.00000 -0.00088 -0.00088 -3.03968 D19 2.99035 0.00050 0.00000 0.00462 0.00462 2.99497 D20 -0.02406 0.00027 0.00000 0.00083 0.00083 -0.02323 D21 -2.79719 0.00053 0.00000 0.00005 0.00005 -2.79714 D22 -0.04466 -0.00019 0.00000 -0.00335 -0.00335 -0.04801 D23 0.47479 0.00024 0.00000 -0.00163 -0.00163 0.47316 D24 -3.05586 -0.00048 0.00000 -0.00503 -0.00503 -3.06089 D25 0.03730 -0.00025 0.00000 -0.00235 -0.00235 0.03495 D26 -3.11570 -0.00016 0.00000 -0.00175 -0.00175 -3.11746 D27 3.05254 0.00006 0.00000 0.00125 0.00125 3.05379 D28 -0.10047 0.00015 0.00000 0.00185 0.00185 -0.09862 D29 1.03126 0.00111 0.00000 0.00728 0.00727 1.03854 D30 -0.37896 0.00001 0.00000 0.00072 0.00073 -0.37823 D31 2.89312 0.00095 0.00000 0.01296 0.01296 2.90608 D32 -1.98011 0.00084 0.00000 0.00343 0.00342 -1.97668 D33 2.89286 -0.00026 0.00000 -0.00313 -0.00312 2.88974 D34 -0.11825 0.00068 0.00000 0.00911 0.00911 -0.10914 D35 -0.02396 0.00010 0.00000 0.00049 0.00049 -0.02348 D36 3.12527 0.00009 0.00000 0.00054 0.00054 3.12582 D37 3.12954 0.00000 0.00000 -0.00014 -0.00014 3.12940 D38 -0.00440 -0.00001 0.00000 -0.00009 -0.00009 -0.00449 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 0.005960 0.001200 NO Predicted change in Energy=-2.173913D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.060265 -0.344278 -0.266344 2 8 0 1.803187 1.079367 -0.393515 3 8 0 1.790177 -1.416912 -1.166188 4 6 0 -2.545656 -1.105877 -0.277259 5 6 0 -1.474748 -1.386810 0.502371 6 6 0 -0.509341 -0.356726 0.876400 7 6 0 -0.736366 0.995990 0.376044 8 6 0 -1.892734 1.225501 -0.484296 9 6 0 -2.762396 0.232970 -0.785957 10 1 0 -3.270142 -1.873874 -0.548633 11 1 0 -1.296479 -2.393312 0.879686 12 1 0 -2.031842 2.237208 -0.866387 13 1 0 -3.633282 0.403586 -1.415055 14 6 0 0.183549 1.988192 0.583185 15 6 0 0.642383 -0.691803 1.547573 16 1 0 0.929585 1.968096 1.370279 17 1 0 0.147165 2.930371 0.049817 18 1 0 1.223814 0.028544 2.111051 19 1 0 0.839959 -1.711884 1.852038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.452248 0.000000 3 O 1.425907 2.613159 0.000000 4 C 4.668475 4.868392 4.436934 0.000000 5 C 3.764852 4.198749 3.666705 1.354101 0.000000 6 C 2.812276 3.003804 3.253297 2.457383 1.460472 7 C 3.167037 2.654902 3.818900 2.849242 2.497780 8 C 4.258863 3.699923 4.583792 2.429917 2.823543 9 C 4.884800 4.659930 4.857222 1.448538 2.437522 10 H 5.552711 5.872339 5.118302 1.090112 2.136653 11 H 4.096298 4.825813 3.829674 2.134585 1.089584 12 H 4.875393 4.033814 5.296253 3.433262 3.913739 13 H 5.856221 5.572739 5.726260 2.180824 3.397251 14 C 3.111941 2.098365 4.151661 4.214521 3.761265 15 C 2.328402 2.872687 3.034421 3.696629 2.461245 16 H 3.050253 2.159628 4.316545 4.923514 4.217757 17 H 3.805684 2.522928 4.803855 4.863081 4.633946 18 H 2.547676 2.777185 3.626349 4.604328 3.445768 19 H 2.801255 3.709635 3.177988 4.045187 2.699100 6 7 8 9 10 6 C 0.000000 7 C 1.460047 0.000000 8 C 2.503740 1.459468 0.000000 9 C 2.861368 2.457080 1.353673 0.000000 10 H 3.457525 3.938423 3.392274 2.180120 0.000000 11 H 2.183409 3.471995 3.913027 3.438116 2.491036 12 H 3.476177 2.182318 1.090364 2.134747 4.305270 13 H 3.948145 3.457036 2.138075 1.087804 2.463612 14 C 2.462664 1.368801 2.456046 3.692417 5.303259 15 C 1.374489 2.474283 3.772449 4.230023 4.593390 16 H 2.778349 2.169997 3.457800 4.614189 6.006719 17 H 3.452426 2.151483 2.711650 4.054631 5.925952 18 H 2.162551 2.790790 4.228642 4.931969 5.557766 19 H 2.146843 3.463516 4.642661 4.870158 4.762604 11 12 13 14 15 11 H 0.000000 12 H 5.003123 0.000000 13 H 4.306870 2.495559 0.000000 14 C 4.634217 2.659178 4.590440 0.000000 15 C 2.664656 4.643036 5.315859 2.884952 0.000000 16 H 4.921171 3.720907 5.570057 1.084662 2.681227 17 H 5.578027 2.463327 4.777266 1.083285 3.950779 18 H 3.705876 4.933825 6.013773 2.693835 1.083729 19 H 2.444213 5.588595 5.929503 3.966286 1.082728 16 17 18 19 16 H 0.000000 17 H 1.811567 0.000000 18 H 2.096945 3.718664 0.000000 19 H 3.712462 5.027772 1.800977 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 16 0 2.064948 -0.280818 -0.290152 2 8 0 1.767806 1.132130 -0.446068 3 8 0 1.814712 -1.380365 -1.162843 4 6 0 -2.518346 -1.166691 -0.232609 5 6 0 -1.431988 -1.400935 0.541048 6 6 0 -0.491133 -0.336966 0.881256 7 6 0 -0.760246 0.997501 0.353512 8 6 0 -1.931479 1.176227 -0.498731 9 6 0 -2.776889 0.154006 -0.768499 10 1 0 -3.224446 -1.959911 -0.478718 11 1 0 -1.222353 -2.393493 0.938635 12 1 0 -2.102162 2.174936 -0.901645 13 1 0 -3.658710 0.286800 -1.391455 14 6 0 0.134405 2.018621 0.528236 15 6 0 0.676337 -0.625580 1.546790 16 1 0 0.888995 2.036439 1.307188 17 1 0 0.066698 2.947214 -0.025512 18 1 0 1.243832 0.122733 2.087572 19 1 0 0.904871 -1.632828 1.871635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573079 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 341.0743586379 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\jb2813\Computational Final\1106\endo_ts_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001753 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) = -0.540727249972E-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 16 -0.000184910 -0.000027257 0.000190152 2 8 -0.000081318 -0.000070600 0.000105042 3 8 0.000002372 0.000027973 0.000047156 4 6 0.000005377 -0.000003204 0.000006880 5 6 -0.000008580 -0.000015208 -0.000016431 6 6 0.000150093 -0.000023202 -0.000019712 7 6 -0.000032012 0.000083921 0.000026726 8 6 0.000000147 -0.000009830 0.000002383 9 6 0.000003796 0.000004217 -0.000000114 10 1 0.000000318 -0.000000035 0.000000188 11 1 -0.000000666 0.000001753 0.000001912 12 1 -0.000001056 -0.000000560 -0.000000400 13 1 -0.000000130 0.000000917 0.000000703 14 6 0.000138881 -0.000036061 -0.000047820 15 6 -0.000022018 0.000068590 -0.000094291 16 1 -0.000029516 0.000010108 -0.000001068 17 1 -0.000044808 -0.000017337 -0.000019450 18 1 0.000038274 -0.000041189 -0.000081797 19 1 0.000065754 0.000047004 -0.000100058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190152 RMS 0.000058758 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 0.000813417 RMS 0.000179644 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 0.02213 0.02279 Eigenvalues --- 0.02429 0.02715 0.02861 0.03038 0.03215 Eigenvalues --- 0.03634 0.06298 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 0.27162 0.27490 0.28008 0.28066 Eigenvalues --- 0.29653 0.40558 0.41528 0.43201 0.46014 Eigenvalues --- 0.49306 0.58385 0.63828 0.66585 0.70542 Eigenvalues --- 0.83057 Eigenvectors required to have negative eigenvalues: R3 D30 D23 D33 R1 1 -0.67485 -0.25396 0.24879 -0.24469 0.20040 D21 A3 R11 R4 A23 1 0.19061 -0.16651 0.15374 -0.15270 0.14475 RFO step: Lambda0=4.156363650D-06 Lambda=-6.20444195D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00225362 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 2.74435 -0.00001 0.00000 -0.00076 -0.00076 2.74359 R2 2.69457 -0.00005 0.00000 -0.00004 -0.00004 2.69454 R3 3.96533 -0.00027 0.00000 0.00742 0.00742 3.97275 R4 4.08110 -0.00006 0.00000 0.00046 0.00046 4.08156 R5 2.55888 0.00001 0.00000 -0.00013 -0.00013 2.55875 R6 2.73734 0.00004 0.00000 0.00017 0.00017 2.73751 R7 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R8 2.75989 0.00000 0.00000 0.00020 0.00020 2.76009 R9 2.05901 0.00000 0.00000 0.00003 0.00003 2.05904 R10 2.75909 -0.00014 0.00000 0.00049 0.00049 2.75958 R11 2.59741 -0.00008 0.00000 -0.00034 -0.00034 2.59707 R12 2.75799 -0.00002 0.00000 0.00033 0.00033 2.75832 R13 2.58666 -0.00017 0.00000 -0.00065 -0.00065 2.58601 R14 2.55807 0.00001 0.00000 -0.00017 -0.00017 2.55790 R15 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R16 2.05565 0.00000 0.00000 0.00002 0.00002 2.05568 R17 2.04971 -0.00002 0.00000 -0.00022 -0.00022 2.04950 R18 2.04711 0.00000 0.00000 -0.00004 -0.00004 2.04707 R19 2.04795 -0.00005 0.00000 0.00001 0.00001 2.04796 R20 2.04606 -0.00006 0.00000 -0.00004 -0.00004 2.04602 A1 2.27659 0.00004 0.00000 0.00050 0.00050 2.27709 A2 2.11818 -0.00051 0.00000 0.00008 0.00008 2.11826 A3 1.98614 -0.00036 0.00000 0.00067 0.00067 1.98681 A4 2.10864 0.00000 0.00000 -0.00002 -0.00002 2.10862 A5 2.12090 0.00000 0.00000 0.00006 0.00006 2.12095 A6 2.05364 0.00000 0.00000 -0.00004 -0.00004 2.05360 A7 2.12222 -0.00005 0.00000 0.00010 0.00010 2.12232 A8 2.11814 0.00002 0.00000 0.00000 0.00000 2.11814 A9 2.04282 0.00002 0.00000 -0.00010 -0.00010 2.04272 A10 2.05207 0.00003 0.00000 -0.00004 -0.00004 2.05204 A11 2.10250 0.00014 0.00000 -0.00026 -0.00026 2.10225 A12 2.12174 -0.00019 0.00000 0.00032 0.00032 2.12207 A13 2.06112 0.00005 0.00000 -0.00022 -0.00022 2.06090 A14 2.11206 -0.00038 0.00000 0.00031 0.00031 2.11237 A15 2.10331 0.00031 0.00000 -0.00010 -0.00010 2.10321 A16 2.12361 -0.00005 0.00000 0.00014 0.00014 2.12375 A17 2.04156 0.00003 0.00000 -0.00014 -0.00014 2.04142 A18 2.11796 0.00002 0.00000 0.00000 0.00000 2.11796 A19 2.09821 0.00000 0.00000 0.00005 0.00005 2.09826 A20 2.05766 0.00000 0.00000 -0.00008 -0.00008 2.05758 A21 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A22 1.70555 -0.00081 0.00000 -0.00134 -0.00134 1.70421 A23 1.74512 0.00065 0.00000 0.00256 0.00256 1.74768 A24 2.16353 0.00010 0.00000 0.00060 0.00060 2.16413 A25 2.13337 0.00000 0.00000 -0.00032 -0.00032 2.13305 A26 1.97850 -0.00007 0.00000 -0.00001 -0.00001 1.97849 A27 2.14291 0.00005 0.00000 0.00026 0.00026 2.14317 A28 2.11752 0.00004 0.00000 0.00032 0.00032 2.11784 A29 1.96289 -0.00003 0.00000 0.00005 0.00005 1.96294 D1 1.78123 0.00002 0.00000 0.00059 0.00059 1.78183 D2 2.34448 -0.00005 0.00000 0.00032 0.00032 2.34479 D3 -0.69794 -0.00006 0.00000 0.00019 0.00019 -0.69775 D4 -2.87573 0.00000 0.00000 0.00021 0.00021 -2.87553 D5 0.01473 0.00004 0.00000 0.00005 0.00005 0.01478 D6 -3.12831 0.00008 0.00000 0.00004 0.00004 -3.12827 D7 -3.13228 -0.00001 0.00000 0.00002 0.00002 -3.13226 D8 0.00786 0.00003 0.00000 0.00001 0.00001 0.00787 D9 -0.00186 -0.00003 0.00000 0.00025 0.00025 -0.00160 D10 3.13234 -0.00004 0.00000 0.00025 0.00025 3.13259 D11 -3.13823 0.00002 0.00000 0.00028 0.00028 -3.13795 D12 -0.00404 0.00001 0.00000 0.00028 0.00028 -0.00376 D13 -0.00238 0.00002 0.00000 -0.00061 -0.00061 -0.00299 D14 -3.02028 0.00017 0.00000 -0.00090 -0.00090 -3.02118 D15 3.14060 -0.00001 0.00000 -0.00059 -0.00059 3.14001 D16 0.12270 0.00013 0.00000 -0.00089 -0.00089 0.12182 D17 -0.02149 -0.00009 0.00000 0.00086 0.00086 -0.02063 D18 -3.03968 0.00000 0.00000 0.00099 0.00099 -3.03869 D19 2.99497 -0.00022 0.00000 0.00111 0.00111 2.99608 D20 -0.02323 -0.00012 0.00000 0.00125 0.00125 -0.02198 D21 -2.79714 -0.00014 0.00000 -0.00127 -0.00127 -2.79841 D22 -0.04801 0.00003 0.00000 0.00073 0.00073 -0.04728 D23 0.47316 0.00000 0.00000 -0.00154 -0.00154 0.47161 D24 -3.06089 0.00017 0.00000 0.00045 0.00045 -3.06044 D25 0.03495 0.00011 0.00000 -0.00059 -0.00059 0.03436 D26 -3.11746 0.00007 0.00000 -0.00053 -0.00053 -3.11798 D27 3.05379 -0.00004 0.00000 -0.00070 -0.00070 3.05309 D28 -0.09862 -0.00007 0.00000 -0.00063 -0.00063 -0.09925 D29 1.03854 -0.00055 0.00000 -0.00245 -0.00245 1.03609 D30 -0.37823 -0.00013 0.00000 0.00208 0.00208 -0.37614 D31 2.90608 -0.00032 0.00000 -0.00036 -0.00036 2.90572 D32 -1.97668 -0.00043 0.00000 -0.00231 -0.00231 -1.97899 D33 2.88974 -0.00001 0.00000 0.00223 0.00223 2.89196 D34 -0.10914 -0.00021 0.00000 -0.00022 -0.00022 -0.10936 D35 -0.02348 -0.00004 0.00000 0.00003 0.00003 -0.02345 D36 3.12582 -0.00004 0.00000 0.00003 0.00003 3.12585 D37 3.12940 -0.00001 0.00000 -0.00004 -0.00004 3.12936 D38 -0.00449 0.00000 0.00000 -0.00004 -0.00004 -0.00453 Item Value Threshold Converged? Maximum Force 0.000813 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.008290 0.001800 NO RMS Displacement 0.002256 0.001200 NO Predicted change in Energy=-1.023965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.060230 -0.347298 -0.264097 2 8 0 1.804599 1.076011 -0.393332 3 8 0 1.790415 -1.421298 -1.162361 4 6 0 -2.544980 -1.105756 -0.278137 5 6 0 -1.473669 -1.386558 0.500864 6 6 0 -0.508946 -0.356041 0.875868 7 6 0 -0.736857 0.997122 0.376361 8 6 0 -1.894062 1.226396 -0.483211 9 6 0 -2.763021 0.233527 -0.785392 10 1 0 -3.268890 -1.874064 -0.550173 11 1 0 -1.294402 -2.393322 0.877052 12 1 0 -2.034163 2.238369 -0.864254 13 1 0 -3.634387 0.404035 -1.413876 14 6 0 0.182383 1.989554 0.583128 15 6 0 0.642465 -0.691106 1.547221 16 1 0 0.930411 1.969295 1.368168 17 1 0 0.144889 2.931686 0.049795 18 1 0 1.224199 0.029113 2.110558 19 1 0 0.840886 -1.711317 1.850629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.451847 0.000000 3 O 1.425887 2.613075 0.000000 4 C 4.667271 4.867465 4.435884 0.000000 5 C 3.762136 4.196531 3.663573 1.354031 0.000000 6 C 2.810741 3.002355 3.252108 2.457485 1.460576 7 C 3.168809 2.656624 3.821456 2.849521 2.498063 8 C 4.261567 3.702808 4.587691 2.429955 2.823591 9 C 4.885986 4.661184 4.859457 1.448629 2.437531 10 H 5.550890 5.870931 5.116282 1.090113 2.136624 11 H 4.091698 4.822235 3.823628 2.134533 1.089600 12 H 4.879541 4.038432 5.301833 3.433313 3.913795 13 H 5.857915 5.574552 5.729187 2.180868 3.397228 14 C 3.115282 2.102289 4.155287 4.214407 3.761304 15 C 2.325755 2.870367 3.031964 3.696441 2.461004 16 H 3.050801 2.159871 4.317327 4.923880 4.218242 17 H 3.810355 2.528741 4.808904 4.862496 4.633619 18 H 2.545510 2.775306 3.624402 4.604400 3.445828 19 H 2.796322 3.705847 3.172353 4.045050 2.698981 6 7 8 9 10 6 C 0.000000 7 C 1.460308 0.000000 8 C 2.503947 1.459642 0.000000 9 C 2.861508 2.457252 1.353585 0.000000 10 H 3.457640 3.938701 3.392269 2.180176 0.000000 11 H 2.183450 3.472269 3.913089 3.438152 2.491024 12 H 3.476388 2.182389 1.090371 2.134677 4.305264 13 H 3.948294 3.457222 2.138024 1.087817 2.463596 14 C 2.462814 1.368458 2.455833 3.692138 5.303131 15 C 1.374312 2.474582 3.772724 4.230055 4.593164 16 H 2.778722 2.169927 3.457911 4.614342 6.007126 17 H 3.452397 2.150967 2.710983 4.053830 5.925292 18 H 2.162544 2.791097 4.229029 4.932163 5.557825 19 H 2.146853 3.463868 4.642942 4.870232 4.762415 11 12 13 14 15 11 H 0.000000 12 H 5.003193 0.000000 13 H 4.306865 2.495512 0.000000 14 C 4.634316 2.658928 4.590167 0.000000 15 C 2.664230 4.643422 5.315910 2.885670 0.000000 16 H 4.921729 3.720860 5.570205 1.084548 2.681922 17 H 5.577779 2.462608 4.776430 1.083265 3.951518 18 H 3.705817 4.934292 6.013989 2.694764 1.083733 19 H 2.443857 5.588963 5.929568 3.966942 1.082708 16 17 18 19 16 H 0.000000 17 H 1.811449 0.000000 18 H 2.098038 3.719756 0.000000 19 H 3.713178 5.028408 1.800996 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 16 0 2.065264 -0.279626 -0.289474 2 8 0 1.766927 1.132270 -0.448864 3 8 0 1.816774 -1.381922 -1.159158 4 6 0 -2.515815 -1.170547 -0.231226 5 6 0 -1.428158 -1.401847 0.541367 6 6 0 -0.489679 -0.335378 0.880751 7 6 0 -0.762405 0.998451 0.352526 8 6 0 -1.935316 1.173877 -0.498391 9 6 0 -2.778358 0.149511 -0.766991 10 1 0 -3.220073 -1.965616 -0.476654 11 1 0 -1.215502 -2.393839 0.938805 12 1 0 -2.109030 2.172087 -0.901267 13 1 0 -3.661281 0.279919 -1.388914 14 6 0 0.129842 2.021569 0.525159 15 6 0 0.678416 -0.621144 1.546052 16 1 0 0.886865 2.041462 1.301538 17 1 0 0.059014 2.949337 -0.029542 18 1 0 1.245218 0.128670 2.085487 19 1 0 0.909794 -1.627745 1.870822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575476 0.8108500 0.6889822 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 341.0706791997 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\jb2813\Computational Final\1106\endo_ts_pm6_2.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) = -0.540825844581E-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 16 -0.000003876 -0.000051883 0.000014559 2 8 -0.000015846 0.000051524 0.000013698 3 8 -0.000000442 0.000000542 0.000001192 4 6 -0.000004969 0.000008300 -0.000007640 5 6 0.000009645 0.000001840 0.000005068 6 6 -0.000021028 0.000007258 -0.000027307 7 6 -0.000048074 -0.000038586 0.000010012 8 6 0.000012416 0.000004651 0.000012702 9 6 -0.000004426 -0.000013189 0.000001031 10 1 -0.000000176 0.000000281 0.000000370 11 1 -0.000001403 0.000000753 0.000002565 12 1 -0.000000152 -0.000000075 0.000000513 13 1 0.000000720 -0.000000339 -0.000000421 14 6 0.000075457 0.000011307 -0.000021902 15 6 0.000029111 0.000011942 -0.000004934 16 1 -0.000006109 -0.000000810 0.000010005 17 1 -0.000016337 0.000007746 -0.000005358 18 1 -0.000005183 -0.000002393 0.000002182 19 1 0.000000674 0.000001130 -0.000006335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075457 RMS 0.000018666 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 0.000050975 RMS 0.000014151 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 --- -0.07448 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 --- 0.11260 0.13781 0.14836 0.15009 0.16492 Eigenvalues --- 0.19292 0.22302 0.24651 0.26263 0.26365 Eigenvalues --- 0.26801 0.27159 0.27490 0.27999 0.28065 Eigenvalues --- 0.29619 0.40552 0.41530 0.43174 0.46008 Eigenvalues --- 0.49347 0.58418 0.63828 0.66587 0.70540 Eigenvalues --- 0.83079 Eigenvectors required to have negative eigenvalues: R3 D23 D33 D30 D21 1 -0.64883 0.26409 -0.23592 -0.23335 0.20323 R1 A3 A23 D22 R11 1 0.19743 -0.18110 0.16101 -0.15887 0.15379 RFO step: Lambda0=7.740495061D-08 Lambda=-7.69609297D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022863 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 2.74359 0.00005 0.00000 -0.00002 -0.00002 2.74357 R2 2.69454 0.00000 0.00000 -0.00002 -0.00002 2.69452 R3 3.97275 -0.00002 0.00000 0.00080 0.00080 3.97355 R4 4.08156 -0.00001 0.00000 0.00002 0.00002 4.08158 R5 2.55875 0.00001 0.00000 -0.00001 -0.00001 2.55874 R6 2.73751 -0.00001 0.00000 0.00000 0.00000 2.73752 R7 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R8 2.76009 -0.00001 0.00000 0.00001 0.00001 2.76010 R9 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R10 2.75958 -0.00003 0.00000 0.00001 0.00001 2.75960 R11 2.59707 0.00001 0.00000 -0.00003 -0.00003 2.59704 R12 2.75832 -0.00001 0.00000 0.00002 0.00002 2.75834 R13 2.58601 0.00004 0.00000 0.00001 0.00001 2.58602 R14 2.55790 0.00001 0.00000 0.00000 0.00000 2.55790 R15 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R16 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R17 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R18 2.04707 0.00001 0.00000 0.00003 0.00003 2.04711 R19 2.04796 0.00000 0.00000 -0.00002 -0.00002 2.04794 R20 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 A1 2.27709 0.00000 0.00000 0.00003 0.00003 2.27712 A2 2.11826 -0.00003 0.00000 0.00010 0.00010 2.11836 A3 1.98681 -0.00002 0.00000 0.00049 0.00049 1.98730 A4 2.10862 0.00000 0.00000 -0.00001 -0.00001 2.10861 A5 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A6 2.05360 0.00000 0.00000 0.00000 0.00000 2.05360 A7 2.12232 -0.00001 0.00000 0.00001 0.00001 2.12233 A8 2.11814 0.00000 0.00000 0.00001 0.00001 2.11814 A9 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A10 2.05204 0.00001 0.00000 0.00002 0.00002 2.05205 A11 2.10225 0.00002 0.00000 -0.00002 -0.00002 2.10222 A12 2.12207 -0.00003 0.00000 0.00002 0.00002 2.12209 A13 2.06090 0.00001 0.00000 -0.00004 -0.00004 2.06086 A14 2.11237 -0.00003 0.00000 0.00010 0.00010 2.11248 A15 2.10321 0.00002 0.00000 -0.00008 -0.00008 2.10313 A16 2.12375 0.00000 0.00000 0.00003 0.00003 2.12378 A17 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A18 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11795 A19 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A20 2.05758 0.00000 0.00000 0.00000 0.00000 2.05757 A21 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A22 1.70421 -0.00004 0.00000 0.00014 0.00014 1.70434 A23 1.74768 0.00004 0.00000 -0.00003 -0.00003 1.74765 A24 2.16413 0.00000 0.00000 0.00005 0.00005 2.16417 A25 2.13305 -0.00001 0.00000 -0.00016 -0.00016 2.13289 A26 1.97849 0.00000 0.00000 0.00015 0.00015 1.97864 A27 2.14317 0.00000 0.00000 -0.00001 -0.00001 2.14316 A28 2.11784 0.00000 0.00000 0.00000 0.00000 2.11784 A29 1.96294 0.00000 0.00000 0.00009 0.00009 1.96303 D1 1.78183 0.00000 0.00000 -0.00063 -0.00063 1.78120 D2 2.34479 0.00000 0.00000 -0.00048 -0.00048 2.34431 D3 -0.69775 0.00000 0.00000 0.00083 0.00083 -0.69692 D4 -2.87553 0.00001 0.00000 0.00096 0.00096 -2.87457 D5 0.01478 0.00000 0.00000 -0.00013 -0.00013 0.01465 D6 -3.12827 0.00000 0.00000 -0.00025 -0.00025 -3.12852 D7 -3.13226 0.00000 0.00000 -0.00003 -0.00003 -3.13229 D8 0.00787 0.00000 0.00000 -0.00015 -0.00015 0.00772 D9 -0.00160 0.00000 0.00000 -0.00005 -0.00005 -0.00165 D10 3.13259 0.00000 0.00000 -0.00001 -0.00001 3.13258 D11 -3.13795 0.00000 0.00000 -0.00015 -0.00015 -3.13810 D12 -0.00376 0.00000 0.00000 -0.00010 -0.00010 -0.00386 D13 -0.00299 0.00000 0.00000 0.00022 0.00022 -0.00276 D14 -3.02118 0.00001 0.00000 0.00007 0.00007 -3.02111 D15 3.14001 0.00000 0.00000 0.00033 0.00033 3.14034 D16 0.12182 0.00001 0.00000 0.00019 0.00019 0.12200 D17 -0.02063 -0.00001 0.00000 -0.00014 -0.00014 -0.02077 D18 -3.03869 0.00000 0.00000 0.00007 0.00007 -3.03862 D19 2.99608 -0.00001 0.00000 0.00001 0.00001 2.99609 D20 -0.02198 0.00000 0.00000 0.00021 0.00021 -0.02177 D21 -2.79841 0.00000 0.00000 0.00000 0.00000 -2.79841 D22 -0.04728 0.00000 0.00000 0.00026 0.00026 -0.04702 D23 0.47161 0.00001 0.00000 -0.00016 -0.00016 0.47146 D24 -3.06044 0.00001 0.00000 0.00011 0.00011 -3.06033 D25 0.03436 0.00001 0.00000 -0.00003 -0.00003 0.03433 D26 -3.11798 0.00000 0.00000 -0.00003 -0.00003 -3.11801 D27 3.05309 -0.00001 0.00000 -0.00022 -0.00022 3.05287 D28 -0.09925 -0.00001 0.00000 -0.00022 -0.00022 -0.09947 D29 1.03609 -0.00004 0.00000 -0.00046 -0.00046 1.03562 D30 -0.37614 -0.00002 0.00000 -0.00014 -0.00014 -0.37628 D31 2.90572 -0.00001 0.00000 -0.00045 -0.00045 2.90527 D32 -1.97899 -0.00003 0.00000 -0.00026 -0.00026 -1.97925 D33 2.89196 -0.00001 0.00000 0.00007 0.00007 2.89203 D34 -0.10936 0.00000 0.00000 -0.00025 -0.00025 -0.10960 D35 -0.02345 0.00000 0.00000 0.00013 0.00013 -0.02332 D36 3.12585 0.00000 0.00000 0.00009 0.00009 3.12593 D37 3.12936 0.00000 0.00000 0.00013 0.00013 3.12949 D38 -0.00453 0.00000 0.00000 0.00008 0.00008 -0.00445 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 0.000229 0.001200 YES Predicted change in Energy= 2.220011D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4518 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4259 -DE/DX = 0.0 ! ! R3 R(2,14) 2.1023 -DE/DX = 0.0 ! ! R4 R(2,16) 2.1599 -DE/DX = 0.0 ! ! R5 R(4,5) 1.354 -DE/DX = 0.0 ! ! R6 R(4,9) 1.4486 -DE/DX = 0.0 ! ! R7 R(4,10) 1.0901 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4606 -DE/DX = 0.0 ! ! R9 R(5,11) 1.0896 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4603 -DE/DX = 0.0 ! ! R11 R(6,15) 1.3743 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4596 -DE/DX = 0.0 ! ! R13 R(7,14) 1.3685 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3536 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0904 -DE/DX = 0.0 ! ! R16 R(9,13) 1.0878 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0845 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0833 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0837 -DE/DX = 0.0 ! ! R20 R(15,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,3) 130.4675 -DE/DX = 0.0 ! ! A2 A(1,2,14) 121.3676 -DE/DX = 0.0 ! ! A3 A(1,2,16) 113.836 -DE/DX = 0.0 ! ! A4 A(5,4,9) 120.8152 -DE/DX = 0.0 ! ! A5 A(5,4,10) 121.5216 -DE/DX = 0.0 ! ! A6 A(9,4,10) 117.6624 -DE/DX = 0.0 ! ! A7 A(4,5,6) 121.6002 -DE/DX = 0.0 ! ! A8 A(4,5,11) 121.3604 -DE/DX = 0.0 ! ! A9 A(6,5,11) 117.0393 -DE/DX = 0.0 ! ! A10 A(5,6,7) 117.573 -DE/DX = 0.0 ! ! A11 A(5,6,15) 120.4499 -DE/DX = 0.0 ! ! A12 A(7,6,15) 121.5854 -DE/DX = 0.0 ! ! A13 A(6,7,8) 118.0809 -DE/DX = 0.0 ! ! A14 A(6,7,14) 121.0301 -DE/DX = 0.0 ! ! A15 A(8,7,14) 120.5051 -DE/DX = 0.0 ! ! A16 A(7,8,9) 121.6819 -DE/DX = 0.0 ! ! A17 A(7,8,12) 116.9648 -DE/DX = 0.0 ! ! A18 A(9,8,12) 121.3504 -DE/DX = 0.0 ! ! A19 A(4,9,8) 120.2216 -DE/DX = 0.0 ! ! A20 A(4,9,13) 117.8906 -DE/DX = 0.0 ! ! A21 A(8,9,13) 121.8864 -DE/DX = 0.0 ! ! A22 A(2,14,7) 97.644 -DE/DX = 0.0 ! ! A23 A(2,14,17) 100.1346 -DE/DX = 0.0 ! ! A24 A(7,14,16) 123.9954 -DE/DX = 0.0 ! ! A25 A(7,14,17) 122.2148 -DE/DX = 0.0 ! ! A26 A(16,14,17) 113.3591 -DE/DX = 0.0 ! ! A27 A(6,15,18) 122.7945 -DE/DX = 0.0 ! ! A28 A(6,15,19) 121.3433 -DE/DX = 0.0 ! ! A29 A(18,15,19) 112.4682 -DE/DX = 0.0 ! ! D1 D(3,1,2,14) 102.0911 -DE/DX = 0.0 ! ! D2 D(3,1,2,16) 134.3468 -DE/DX = 0.0 ! ! D3 D(1,2,14,7) -39.9781 -DE/DX = 0.0 ! ! D4 D(1,2,14,17) -164.7555 -DE/DX = 0.0 ! ! D5 D(9,4,5,6) 0.8471 -DE/DX = 0.0 ! ! D6 D(9,4,5,11) -179.2367 -DE/DX = 0.0 ! ! D7 D(10,4,5,6) -179.4653 -DE/DX = 0.0 ! ! D8 D(10,4,5,11) 0.4509 -DE/DX = 0.0 ! ! D9 D(5,4,9,8) -0.0919 -DE/DX = 0.0 ! ! D10 D(5,4,9,13) 179.4842 -DE/DX = 0.0 ! ! D11 D(10,4,9,8) -179.7913 -DE/DX = 0.0 ! ! D12 D(10,4,9,13) -0.2152 -DE/DX = 0.0 ! ! D13 D(4,5,6,7) -0.1711 -DE/DX = 0.0 ! ! D14 D(4,5,6,15) -173.1008 -DE/DX = 0.0 ! ! D15 D(11,5,6,7) 179.9093 -DE/DX = 0.0 ! ! D16 D(11,5,6,15) 6.9795 -DE/DX = 0.0 ! ! D17 D(5,6,7,8) -1.1819 -DE/DX = 0.0 ! ! D18 D(5,6,7,14) -174.104 -DE/DX = 0.0 ! ! D19 D(15,6,7,8) 171.6627 -DE/DX = 0.0 ! ! D20 D(15,6,7,14) -1.2594 -DE/DX = 0.0 ! ! D21 D(5,6,15,18) -160.3371 -DE/DX = 0.0 ! ! D22 D(5,6,15,19) -2.709 -DE/DX = 0.0 ! ! D23 D(7,6,15,18) 27.0215 -DE/DX = 0.0 ! ! D24 D(7,6,15,19) -175.3503 -DE/DX = 0.0 ! ! D25 D(6,7,8,9) 1.9686 -DE/DX = 0.0 ! ! D26 D(6,7,8,12) -178.6473 -DE/DX = 0.0 ! ! D27 D(14,7,8,9) 174.9294 -DE/DX = 0.0 ! ! D28 D(14,7,8,12) -5.6865 -DE/DX = 0.0 ! ! D29 D(6,7,14,2) 59.3634 -DE/DX = 0.0 ! ! D30 D(6,7,14,16) -21.5515 -DE/DX = 0.0 ! ! D31 D(6,7,14,17) 166.4855 -DE/DX = 0.0 ! ! D32 D(8,7,14,2) -113.3878 -DE/DX = 0.0 ! ! D33 D(8,7,14,16) 165.6974 -DE/DX = 0.0 ! ! D34 D(8,7,14,17) -6.2657 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) -1.3435 -DE/DX = 0.0 ! ! D36 D(7,8,9,13) 179.0977 -DE/DX = 0.0 ! ! D37 D(12,8,9,4) 179.2992 -DE/DX = 0.0 ! ! D38 D(12,8,9,13) -0.2595 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.060230 -0.347298 -0.264097 2 8 0 1.804599 1.076011 -0.393332 3 8 0 1.790415 -1.421298 -1.162361 4 6 0 -2.544980 -1.105756 -0.278137 5 6 0 -1.473669 -1.386558 0.500864 6 6 0 -0.508946 -0.356041 0.875868 7 6 0 -0.736857 0.997122 0.376361 8 6 0 -1.894062 1.226396 -0.483211 9 6 0 -2.763021 0.233527 -0.785392 10 1 0 -3.268890 -1.874064 -0.550173 11 1 0 -1.294402 -2.393322 0.877052 12 1 0 -2.034163 2.238369 -0.864254 13 1 0 -3.634387 0.404035 -1.413876 14 6 0 0.182383 1.989554 0.583128 15 6 0 0.642465 -0.691106 1.547221 16 1 0 0.930411 1.969295 1.368168 17 1 0 0.144889 2.931686 0.049795 18 1 0 1.224199 0.029113 2.110558 19 1 0 0.840886 -1.711317 1.850629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.451847 0.000000 3 O 1.425887 2.613075 0.000000 4 C 4.667271 4.867465 4.435884 0.000000 5 C 3.762136 4.196531 3.663573 1.354031 0.000000 6 C 2.810741 3.002355 3.252108 2.457485 1.460576 7 C 3.168809 2.656624 3.821456 2.849521 2.498063 8 C 4.261567 3.702808 4.587691 2.429955 2.823591 9 C 4.885986 4.661184 4.859457 1.448629 2.437531 10 H 5.550890 5.870931 5.116282 1.090113 2.136624 11 H 4.091698 4.822235 3.823628 2.134533 1.089600 12 H 4.879541 4.038432 5.301833 3.433313 3.913795 13 H 5.857915 5.574552 5.729187 2.180868 3.397228 14 C 3.115282 2.102289 4.155287 4.214407 3.761304 15 C 2.325755 2.870367 3.031964 3.696441 2.461004 16 H 3.050801 2.159871 4.317327 4.923880 4.218242 17 H 3.810355 2.528741 4.808904 4.862496 4.633619 18 H 2.545510 2.775306 3.624402 4.604400 3.445828 19 H 2.796322 3.705847 3.172353 4.045050 2.698981 6 7 8 9 10 6 C 0.000000 7 C 1.460308 0.000000 8 C 2.503947 1.459642 0.000000 9 C 2.861508 2.457252 1.353585 0.000000 10 H 3.457640 3.938701 3.392269 2.180176 0.000000 11 H 2.183450 3.472269 3.913089 3.438152 2.491024 12 H 3.476388 2.182389 1.090371 2.134677 4.305264 13 H 3.948294 3.457222 2.138024 1.087817 2.463596 14 C 2.462814 1.368458 2.455833 3.692138 5.303131 15 C 1.374312 2.474582 3.772724 4.230055 4.593164 16 H 2.778722 2.169927 3.457911 4.614342 6.007126 17 H 3.452397 2.150967 2.710983 4.053830 5.925292 18 H 2.162544 2.791097 4.229029 4.932163 5.557825 19 H 2.146853 3.463868 4.642942 4.870232 4.762415 11 12 13 14 15 11 H 0.000000 12 H 5.003193 0.000000 13 H 4.306865 2.495512 0.000000 14 C 4.634316 2.658928 4.590167 0.000000 15 C 2.664230 4.643422 5.315910 2.885670 0.000000 16 H 4.921729 3.720860 5.570205 1.084548 2.681922 17 H 5.577779 2.462608 4.776430 1.083265 3.951518 18 H 3.705817 4.934292 6.013989 2.694764 1.083733 19 H 2.443857 5.588963 5.929568 3.966942 1.082708 16 17 18 19 16 H 0.000000 17 H 1.811449 0.000000 18 H 2.098038 3.719756 0.000000 19 H 3.713178 5.028408 1.800996 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 16 0 2.065264 -0.279626 -0.289474 2 8 0 1.766927 1.132270 -0.448864 3 8 0 1.816774 -1.381922 -1.159158 4 6 0 -2.515815 -1.170547 -0.231226 5 6 0 -1.428158 -1.401847 0.541367 6 6 0 -0.489679 -0.335378 0.880751 7 6 0 -0.762405 0.998451 0.352526 8 6 0 -1.935316 1.173877 -0.498391 9 6 0 -2.778358 0.149511 -0.766991 10 1 0 -3.220073 -1.965616 -0.476654 11 1 0 -1.215502 -2.393839 0.938805 12 1 0 -2.109030 2.172087 -0.901267 13 1 0 -3.661281 0.279919 -1.388914 14 6 0 0.129842 2.021569 0.525159 15 6 0 0.678416 -0.621144 1.546052 16 1 0 0.886865 2.041462 1.301538 17 1 0 0.059014 2.949337 -0.029542 18 1 0 1.245218 0.128670 2.085487 19 1 0 0.909794 -1.627745 1.870822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575476 0.8108500 0.6889822 ********************************************************************** 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 S 4.808461 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.645434 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.621917 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.058260 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243055 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.808380 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 4.142082 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.079201 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.209110 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857459 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.838216 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856491 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 0.846395 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101263 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.529711 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848901 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852580 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826681 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.826401 Mulliken charges: 1 1 S 1.191539 2 O -0.645434 3 O -0.621917 4 C -0.058260 5 C -0.243055 6 C 0.191620 7 C -0.142082 8 C -0.079201 9 C -0.209110 10 H 0.142541 11 H 0.161784 12 H 0.143509 13 H 0.153605 14 C -0.101263 15 C -0.529711 16 H 0.151099 17 H 0.147420 18 H 0.173319 19 H 0.173599 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.191539 2 O -0.645434 3 O -0.621917 4 C 0.084280 5 C -0.081271 6 C 0.191620 7 C -0.142082 8 C 0.064308 9 C -0.055506 14 C 0.197255 15 C -0.182793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4324 Y= 1.3991 Z= 2.4963 Tot= 2.8942 N-N= 3.410706791997D+02 E-N=-6.107213543301D+02 KE=-3.438872783540D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RPM6|ZDO|C8H8O2S1|JB2813|11-Jun-201 7|0||# opt=(calcfc,ts,modredundant,noeigen) freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|S,2.0602304631,-0.3 472983935,-0.2640971208|O,1.8045988261,1.0760114401,-0.3933320623|O,1. 7904150486,-1.421298478,-1.1623607306|C,-2.5449798473,-1.1057558904,-0 .2781366788|C,-1.4736687707,-1.3865576025,0.5008641161|C,-0.508946115, -0.3560412245,0.8758676063|C,-0.7368571814,0.9971218992,0.3763608724|C ,-1.8940622581,1.2263964192,-0.4832113366|C,-2.7630205462,0.2335265757 ,-0.7853921074|H,-3.2688899733,-1.8740636988,-0.5501734821|H,-1.294402 2788,-2.3933215883,0.8770517949|H,-2.0341629342,2.2383686684,-0.864253 5457|H,-3.6343872803,0.4040354778,-1.4138763183|C,0.1823829522,1.98955 42258,0.5831278525|C,0.6424654442,-0.6911058414,1.5472211921|H,0.93041 06484,1.969295426,1.3681678566|H,0.1448886113,2.9316863922,0.049795286 2|H,1.2241994485,0.0291126946,2.1105576981|H,0.8408857431,-1.711316501 6,1.8506291074||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD= 2.716e-009|RMSF=1.867e-005|Dipole=-0.1658326,0.5320985,0.992936|PG=C01 [X(C8H8O2S1)]||@ IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 11 18:33:07 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\jb2813\Computational Final\1106\endo_ts_pm6_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,2.0602304631,-0.3472983935,-0.2640971208 O,0,1.8045988261,1.0760114401,-0.3933320623 O,0,1.7904150486,-1.421298478,-1.1623607306 C,0,-2.5449798473,-1.1057558904,-0.2781366788 C,0,-1.4736687707,-1.3865576025,0.5008641161 C,0,-0.508946115,-0.3560412245,0.8758676063 C,0,-0.7368571814,0.9971218992,0.3763608724 C,0,-1.8940622581,1.2263964192,-0.4832113366 C,0,-2.7630205462,0.2335265757,-0.7853921074 H,0,-3.2688899733,-1.8740636988,-0.5501734821 H,0,-1.2944022788,-2.3933215883,0.8770517949 H,0,-2.0341629342,2.2383686684,-0.8642535457 H,0,-3.6343872803,0.4040354778,-1.4138763183 C,0,0.1823829522,1.9895542258,0.5831278525 C,0,0.6424654442,-0.6911058414,1.5472211921 H,0,0.9304106484,1.969295426,1.3681678566 H,0,0.1448886113,2.9316863922,0.0497952862 H,0,1.2241994485,0.0291126946,2.1105576981 H,0,0.8408857431,-1.7113165016,1.8506291074 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4518 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4259 calculate D2E/DX2 analytically ! ! R3 R(2,14) 2.1023 calculate D2E/DX2 analytically ! ! R4 R(2,16) 2.1599 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.354 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.4486 calculate D2E/DX2 analytically ! ! R7 R(4,10) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4603 calculate D2E/DX2 analytically ! ! R11 R(6,15) 1.3743 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4596 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.3685 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3536 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0904 calculate D2E/DX2 analytically ! ! R16 R(9,13) 1.0878 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0837 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.0827 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 130.4675 calculate D2E/DX2 analytically ! ! A2 A(1,2,14) 121.3676 calculate D2E/DX2 analytically ! ! A3 A(1,2,16) 113.836 calculate D2E/DX2 analytically ! ! A4 A(5,4,9) 120.8152 calculate D2E/DX2 analytically ! ! A5 A(5,4,10) 121.5216 calculate D2E/DX2 analytically ! ! A6 A(9,4,10) 117.6624 calculate D2E/DX2 analytically ! ! A7 A(4,5,6) 121.6002 calculate D2E/DX2 analytically ! ! A8 A(4,5,11) 121.3604 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 117.0393 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 117.573 calculate D2E/DX2 analytically ! ! A11 A(5,6,15) 120.4499 calculate D2E/DX2 analytically ! ! A12 A(7,6,15) 121.5854 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 118.0809 calculate D2E/DX2 analytically ! ! A14 A(6,7,14) 121.0301 calculate D2E/DX2 analytically ! ! A15 A(8,7,14) 120.5051 calculate D2E/DX2 analytically ! ! A16 A(7,8,9) 121.6819 calculate D2E/DX2 analytically ! ! A17 A(7,8,12) 116.9648 calculate D2E/DX2 analytically ! ! A18 A(9,8,12) 121.3504 calculate D2E/DX2 analytically ! ! A19 A(4,9,8) 120.2216 calculate D2E/DX2 analytically ! ! A20 A(4,9,13) 117.8906 calculate D2E/DX2 analytically ! ! A21 A(8,9,13) 121.8864 calculate D2E/DX2 analytically ! ! A22 A(2,14,7) 97.644 calculate D2E/DX2 analytically ! ! A23 A(2,14,17) 100.1346 calculate D2E/DX2 analytically ! ! A24 A(7,14,16) 123.9954 calculate D2E/DX2 analytically ! ! A25 A(7,14,17) 122.2148 calculate D2E/DX2 analytically ! ! A26 A(16,14,17) 113.3591 calculate D2E/DX2 analytically ! ! A27 A(6,15,18) 122.7945 calculate D2E/DX2 analytically ! ! A28 A(6,15,19) 121.3433 calculate D2E/DX2 analytically ! ! A29 A(18,15,19) 112.4682 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,14) 102.0911 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,16) 134.3468 calculate D2E/DX2 analytically ! ! D3 D(1,2,14,7) -39.9781 calculate D2E/DX2 analytically ! ! D4 D(1,2,14,17) -164.7555 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,6) 0.8471 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,11) -179.2367 calculate D2E/DX2 analytically ! ! D7 D(10,4,5,6) -179.4653 calculate D2E/DX2 analytically ! ! D8 D(10,4,5,11) 0.4509 calculate D2E/DX2 analytically ! ! D9 D(5,4,9,8) -0.0919 calculate D2E/DX2 analytically ! ! D10 D(5,4,9,13) 179.4842 calculate D2E/DX2 analytically ! ! D11 D(10,4,9,8) -179.7913 calculate D2E/DX2 analytically ! ! D12 D(10,4,9,13) -0.2152 calculate D2E/DX2 analytically ! ! D13 D(4,5,6,7) -0.1711 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,15) -173.1008 calculate D2E/DX2 analytically ! ! D15 D(11,5,6,7) 179.9093 calculate D2E/DX2 analytically ! ! D16 D(11,5,6,15) 6.9795 calculate D2E/DX2 analytically ! ! D17 D(5,6,7,8) -1.1819 calculate D2E/DX2 analytically ! ! D18 D(5,6,7,14) -174.104 calculate D2E/DX2 analytically ! ! D19 D(15,6,7,8) 171.6627 calculate D2E/DX2 analytically ! ! D20 D(15,6,7,14) -1.2594 calculate D2E/DX2 analytically ! ! D21 D(5,6,15,18) -160.3371 calculate D2E/DX2 analytically ! ! D22 D(5,6,15,19) -2.709 calculate D2E/DX2 analytically ! ! D23 D(7,6,15,18) 27.0215 calculate D2E/DX2 analytically ! ! D24 D(7,6,15,19) -175.3503 calculate D2E/DX2 analytically ! ! D25 D(6,7,8,9) 1.9686 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,12) -178.6473 calculate D2E/DX2 analytically ! ! D27 D(14,7,8,9) 174.9294 calculate D2E/DX2 analytically ! ! D28 D(14,7,8,12) -5.6865 calculate D2E/DX2 analytically ! ! D29 D(6,7,14,2) 59.3634 calculate D2E/DX2 analytically ! ! D30 D(6,7,14,16) -21.5515 calculate D2E/DX2 analytically ! ! D31 D(6,7,14,17) 166.4855 calculate D2E/DX2 analytically ! ! D32 D(8,7,14,2) -113.3878 calculate D2E/DX2 analytically ! ! D33 D(8,7,14,16) 165.6974 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,17) -6.2657 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,4) -1.3435 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,13) 179.0977 calculate D2E/DX2 analytically ! ! D37 D(12,8,9,4) 179.2992 calculate D2E/DX2 analytically ! ! D38 D(12,8,9,13) -0.2595 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 16 0 2.060230 -0.347298 -0.264097 2 8 0 1.804599 1.076011 -0.393332 3 8 0 1.790415 -1.421298 -1.162361 4 6 0 -2.544980 -1.105756 -0.278137 5 6 0 -1.473669 -1.386558 0.500864 6 6 0 -0.508946 -0.356041 0.875868 7 6 0 -0.736857 0.997122 0.376361 8 6 0 -1.894062 1.226396 -0.483211 9 6 0 -2.763021 0.233527 -0.785392 10 1 0 -3.268890 -1.874064 -0.550173 11 1 0 -1.294402 -2.393322 0.877052 12 1 0 -2.034163 2.238369 -0.864254 13 1 0 -3.634387 0.404035 -1.413876 14 6 0 0.182383 1.989554 0.583128 15 6 0 0.642465 -0.691106 1.547221 16 1 0 0.930411 1.969295 1.368168 17 1 0 0.144889 2.931686 0.049795 18 1 0 1.224199 0.029113 2.110558 19 1 0 0.840886 -1.711317 1.850629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.451847 0.000000 3 O 1.425887 2.613075 0.000000 4 C 4.667271 4.867465 4.435884 0.000000 5 C 3.762136 4.196531 3.663573 1.354031 0.000000 6 C 2.810741 3.002355 3.252108 2.457485 1.460576 7 C 3.168809 2.656624 3.821456 2.849521 2.498063 8 C 4.261567 3.702808 4.587691 2.429955 2.823591 9 C 4.885986 4.661184 4.859457 1.448629 2.437531 10 H 5.550890 5.870931 5.116282 1.090113 2.136624 11 H 4.091698 4.822235 3.823628 2.134533 1.089600 12 H 4.879541 4.038432 5.301833 3.433313 3.913795 13 H 5.857915 5.574552 5.729187 2.180868 3.397228 14 C 3.115282 2.102289 4.155287 4.214407 3.761304 15 C 2.325755 2.870367 3.031964 3.696441 2.461004 16 H 3.050801 2.159871 4.317327 4.923880 4.218242 17 H 3.810355 2.528741 4.808904 4.862496 4.633619 18 H 2.545510 2.775306 3.624402 4.604400 3.445828 19 H 2.796322 3.705847 3.172353 4.045050 2.698981 6 7 8 9 10 6 C 0.000000 7 C 1.460308 0.000000 8 C 2.503947 1.459642 0.000000 9 C 2.861508 2.457252 1.353585 0.000000 10 H 3.457640 3.938701 3.392269 2.180176 0.000000 11 H 2.183450 3.472269 3.913089 3.438152 2.491024 12 H 3.476388 2.182389 1.090371 2.134677 4.305264 13 H 3.948294 3.457222 2.138024 1.087817 2.463596 14 C 2.462814 1.368458 2.455833 3.692138 5.303131 15 C 1.374312 2.474582 3.772724 4.230055 4.593164 16 H 2.778722 2.169927 3.457911 4.614342 6.007126 17 H 3.452397 2.150967 2.710983 4.053830 5.925292 18 H 2.162544 2.791097 4.229029 4.932163 5.557825 19 H 2.146853 3.463868 4.642942 4.870232 4.762415 11 12 13 14 15 11 H 0.000000 12 H 5.003193 0.000000 13 H 4.306865 2.495512 0.000000 14 C 4.634316 2.658928 4.590167 0.000000 15 C 2.664230 4.643422 5.315910 2.885670 0.000000 16 H 4.921729 3.720860 5.570205 1.084548 2.681922 17 H 5.577779 2.462608 4.776430 1.083265 3.951518 18 H 3.705817 4.934292 6.013989 2.694764 1.083733 19 H 2.443857 5.588963 5.929568 3.966942 1.082708 16 17 18 19 16 H 0.000000 17 H 1.811449 0.000000 18 H 2.098038 3.719756 0.000000 19 H 3.713178 5.028408 1.800996 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 16 0 2.065264 -0.279626 -0.289474 2 8 0 1.766927 1.132270 -0.448864 3 8 0 1.816774 -1.381922 -1.159158 4 6 0 -2.515815 -1.170547 -0.231226 5 6 0 -1.428158 -1.401847 0.541367 6 6 0 -0.489679 -0.335378 0.880751 7 6 0 -0.762405 0.998451 0.352526 8 6 0 -1.935316 1.173877 -0.498391 9 6 0 -2.778358 0.149511 -0.766991 10 1 0 -3.220073 -1.965616 -0.476654 11 1 0 -1.215502 -2.393839 0.938805 12 1 0 -2.109030 2.172087 -0.901267 13 1 0 -3.661281 0.279919 -1.388914 14 6 0 0.129842 2.021569 0.525159 15 6 0 0.678416 -0.621144 1.546052 16 1 0 0.886865 2.041462 1.301538 17 1 0 0.059014 2.949337 -0.029542 18 1 0 1.245218 0.128670 2.085487 19 1 0 0.909794 -1.627745 1.870822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575476 0.8108500 0.6889822 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 341.0706791997 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\jb2813\Computational Final\1106\endo_ts_pm6_2.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) = -0.540825844524E-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 S 4.808461 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.645434 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.621917 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.058260 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243055 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.808380 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 4.142082 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.079201 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.209110 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857459 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.838216 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856491 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 0.846395 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101263 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.529711 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848901 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852580 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826681 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.826401 Mulliken charges: 1 1 S 1.191539 2 O -0.645434 3 O -0.621917 4 C -0.058260 5 C -0.243055 6 C 0.191620 7 C -0.142082 8 C -0.079201 9 C -0.209110 10 H 0.142541 11 H 0.161784 12 H 0.143509 13 H 0.153605 14 C -0.101263 15 C -0.529711 16 H 0.151099 17 H 0.147420 18 H 0.173319 19 H 0.173599 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.191539 2 O -0.645434 3 O -0.621917 4 C 0.084280 5 C -0.081271 6 C 0.191620 7 C -0.142082 8 C 0.064308 9 C -0.055506 14 C 0.197255 15 C -0.182793 APT charges: 1 1 S 1.084105 2 O -0.518970 3 O -0.584920 4 C 0.092311 5 C -0.377367 6 C 0.421951 7 C -0.389667 8 C 0.002458 9 C -0.389022 10 H 0.172855 11 H 0.181022 12 H 0.161250 13 H 0.194637 14 C 0.035932 15 C -0.820352 16 H 0.133595 17 H 0.187634 18 H 0.186396 19 H 0.226143 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.084105 2 O -0.518970 3 O -0.584920 4 C 0.265166 5 C -0.196346 6 C 0.421951 7 C -0.389667 8 C 0.163708 9 C -0.194385 14 C 0.357161 15 C -0.407813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4324 Y= 1.3991 Z= 2.4963 Tot= 2.8942 N-N= 3.410706791997D+02 E-N=-6.107213543318D+02 KE=-3.438872783544D+01 Exact polarizability: 132.281 0.509 127.143 18.879 -2.742 60.011 Approx polarizability: 99.501 5.262 124.262 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 --- -334.3798 -1.3968 -0.5636 -0.0169 0.6096 0.9364 Low frequencies --- 1.5579 63.4875 84.1738 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2425950 16.0703909 44.7063986 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 -- -334.3798 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 16 0.09 -0.01 -0.13 0.10 0.02 0.04 0.08 0.02 0.00 2 8 0.30 -0.10 -0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 3 8 0.03 -0.05 -0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 4 6 0.01 -0.02 -0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 5 6 -0.01 -0.02 -0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 6 6 0.00 0.00 0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 7 6 -0.03 0.07 0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 8 6 -0.05 0.01 -0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 9 6 0.00 0.00 -0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 10 1 0.00 -0.01 -0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 11 1 0.00 -0.02 -0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 12 1 -0.05 0.00 -0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 13 1 0.00 -0.04 -0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 14 6 -0.32 0.17 0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 15 6 -0.22 0.01 0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 16 1 0.05 0.00 -0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 17 1 -0.44 0.26 0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 18 1 0.03 0.04 -0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 19 1 -0.15 0.02 0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.2394 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 19.2915 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 -0.07 0.10 0.10 0.18 -0.03 -0.02 0.06 -0.01 2 8 0.28 -0.01 0.18 0.10 0.16 -0.18 0.05 0.06 -0.11 3 8 -0.21 0.10 -0.04 -0.31 -0.05 0.38 0.01 0.11 -0.06 4 6 -0.02 -0.04 0.02 -0.14 0.03 0.08 0.02 -0.03 -0.09 5 6 0.10 -0.03 -0.15 -0.06 -0.08 -0.07 -0.04 -0.06 -0.03 6 6 0.03 0.02 -0.13 0.03 -0.15 -0.10 -0.07 -0.05 0.12 7 6 -0.03 0.01 -0.13 0.08 -0.11 -0.06 0.07 -0.07 -0.01 8 6 -0.16 -0.01 0.05 0.11 -0.05 -0.09 0.02 -0.01 0.08 9 6 -0.19 -0.02 0.17 -0.03 0.04 0.02 -0.02 0.03 0.06 10 1 0.01 -0.08 0.03 -0.27 0.11 0.19 0.08 -0.03 -0.24 11 1 0.25 -0.06 -0.29 -0.09 -0.10 -0.12 -0.03 -0.08 -0.09 12 1 -0.25 0.00 0.11 0.24 -0.07 -0.18 0.00 0.03 0.16 13 1 -0.32 -0.01 0.36 -0.04 0.10 0.05 -0.08 0.10 0.16 14 6 -0.04 0.03 -0.19 0.03 -0.11 0.09 0.20 -0.15 -0.20 15 6 0.02 0.08 -0.06 0.01 -0.16 -0.08 -0.20 -0.03 0.31 16 1 -0.02 0.08 -0.20 0.03 -0.19 0.09 0.15 -0.06 -0.15 17 1 -0.06 0.00 -0.23 0.01 -0.03 0.22 0.27 -0.22 -0.34 18 1 -0.08 0.12 -0.01 -0.01 -0.20 0.00 -0.14 -0.01 0.19 19 1 0.02 0.10 0.00 0.04 -0.19 -0.19 -0.21 -0.01 0.37 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 60.4321 70.8117 Atom AN X Y Z X Y Z X Y Z 1 16 0.12 0.01 -0.01 0.21 -0.09 0.32 0.31 -0.01 -0.18 2 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 3 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 4 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 -0.01 0.03 -0.02 5 6 -0.15 0.05 0.16 0.02 0.00 -0.04 0.01 0.01 -0.05 6 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 -0.04 0.02 0.04 7 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 -0.06 -0.02 -0.03 8 6 -0.14 0.04 0.16 0.05 0.01 -0.05 -0.01 0.01 -0.07 9 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 -0.07 0.04 0.02 10 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 0.03 0.01 -0.07 11 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 0.06 -0.02 -0.14 12 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 0.04 0.00 -0.11 13 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 -0.12 0.04 0.09 14 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 0.04 -0.09 0.04 15 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 -0.08 0.18 0.16 16 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 17 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 18 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 19 1 0.05 -0.07 -0.24 0.01 0.00 0.07 -0.02 0.27 0.36 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 -- 15.3618 2.7181 9.3371 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.01 -0.02 0.02 0.00 0.01 0.01 0.00 -0.01 2 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 3 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.02 0.02 0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 5 6 0.03 0.03 -0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 6 6 0.06 0.01 0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 7 6 0.05 0.01 0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 8 6 0.05 -0.01 0.01 -0.03 -0.01 -0.09 -0.06 0.01 0.05 9 6 0.02 0.02 0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 10 1 0.02 0.02 0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 11 1 0.03 0.01 -0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 12 1 0.06 -0.01 -0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 13 1 0.02 0.04 0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 14 6 -0.10 0.17 -0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 15 6 -0.02 -0.24 0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 16 1 -0.04 0.44 -0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 17 1 -0.29 0.05 -0.35 0.32 0.10 0.21 0.21 -0.04 -0.08 18 1 0.12 -0.43 0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 19 1 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 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 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 2 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 3 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 4 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 5 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 6 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 7 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 8 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 9 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 10 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 11 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 12 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 13 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 14 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 15 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 16 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 17 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 18 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 19 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 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 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 2 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 3 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 4 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 5 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 6 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 7 6 0.04 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 8 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 9 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 10 1 -0.10 0.04 0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 11 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 12 1 -0.17 0.08 0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 13 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 14 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 15 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 16 1 -0.46 0.23 0.45 0.09 -0.11 -0.08 -0.12 0.07 0.12 17 1 0.36 -0.21 -0.41 -0.18 0.17 0.29 0.15 -0.09 -0.18 18 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 1 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 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 32.9234 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.03 0.01 2 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 3 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.08 -0.05 4 6 -0.03 0.01 0.04 0.22 0.26 0.08 0.03 0.03 0.01 5 6 -0.03 0.01 0.05 0.10 -0.17 0.12 0.05 0.16 0.00 6 6 0.03 -0.01 -0.05 -0.10 -0.05 -0.06 -0.06 0.10 -0.07 7 6 0.02 -0.01 -0.05 0.10 0.03 0.05 -0.01 -0.14 0.01 8 6 -0.04 0.02 0.05 -0.02 -0.23 0.06 0.10 -0.08 0.08 9 6 -0.03 0.01 0.05 -0.28 0.04 -0.20 0.06 -0.01 0.03 10 1 0.27 -0.12 -0.43 0.28 0.16 0.11 0.10 -0.05 0.08 11 1 0.13 -0.05 -0.20 -0.01 -0.23 -0.01 0.17 0.18 0.00 12 1 0.17 -0.07 -0.26 0.10 -0.16 0.13 0.15 -0.03 0.18 13 1 0.33 -0.13 -0.48 -0.26 -0.07 -0.19 0.06 0.13 0.06 14 6 -0.01 0.02 0.01 0.11 0.11 0.05 -0.07 -0.13 0.01 15 6 0.00 0.00 0.03 -0.14 0.00 -0.09 -0.10 0.07 -0.07 16 1 -0.16 0.05 0.15 0.12 0.29 0.03 -0.12 0.15 0.03 17 1 0.09 -0.02 -0.06 0.02 0.05 -0.05 -0.52 -0.13 0.02 18 1 -0.20 0.00 0.24 -0.30 0.15 -0.12 -0.11 -0.12 0.17 19 1 0.11 -0.02 -0.13 -0.04 0.05 -0.02 -0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 894.0047 898.2241 948.7146 Red. masses -- 2.9189 1.9551 1.5132 Frc consts -- 1.3745 0.9293 0.8024 IR Inten -- 60.4622 42.6851 4.0233 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 2 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 3 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 4 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 5 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 6 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 7 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 8 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 9 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 10 1 0.02 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 11 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 12 1 -0.31 0.11 0.19 0.23 -0.10 -0.41 -0.16 0.09 0.12 13 1 -0.26 0.00 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 14 6 0.05 0.07 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 15 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 16 1 0.01 0.10 0.04 -0.10 0.00 0.10 0.22 0.48 -0.12 17 1 -0.08 0.16 0.16 -0.01 0.13 0.15 -0.32 -0.21 -0.22 18 1 -0.20 0.02 0.25 0.10 -0.07 0.03 0.34 -0.27 0.13 19 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 25 26 27 A A A Frequencies -- 958.9969 962.0365 985.2738 Red. masses -- 1.5531 1.5213 1.6856 Frc consts -- 0.8416 0.8296 0.9641 IR Inten -- 3.9224 2.9283 2.9963 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 3 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 -0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 5 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 6 6 0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 7 6 -0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 8 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 9 6 0.02 0.01 -0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 10 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 11 1 0.06 -0.16 -0.21 -0.22 0.03 0.27 0.21 -0.10 -0.34 12 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 13 1 -0.14 0.19 0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 14 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 15 6 0.03 0.12 0.02 0.00 0.02 0.01 0.01 0.01 0.00 16 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 17 1 0.19 0.11 0.11 0.22 0.16 0.17 0.03 0.01 0.01 18 1 0.37 -0.34 0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 19 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 28 29 30 A A A Frequencies -- 1037.4691 1054.8147 1106.1943 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 16 0.00 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 2 8 -0.02 0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 3 8 -0.01 -0.04 -0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 5 6 -0.01 0.02 0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 6 6 0.03 -0.01 -0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 7 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 8 6 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 10 1 0.00 -0.01 0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 11 1 0.07 0.00 -0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 12 1 0.02 -0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 13 1 0.01 0.01 -0.01 0.01 0.04 0.01 0.03 -0.32 0.11 14 6 0.00 -0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 15 6 -0.09 0.01 0.08 0.01 0.01 -0.02 0.00 0.02 0.00 16 1 0.02 -0.01 -0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 17 1 0.01 -0.03 -0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 18 1 0.46 0.05 -0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 19 1 0.39 -0.06 -0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2145 1185.6934 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 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 2 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 3 8 0.00 0.02 0.01 -0.10 -0.44 -0.35 0.00 0.01 0.01 4 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 6 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 7 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 8 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 9 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 10 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 11 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 12 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 13 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 14 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 15 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 16 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 17 1 -0.16 -0.09 -0.07 -0.17 0.01 0.11 -0.03 -0.01 -0.01 18 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 19 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -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 20.4106 25.6680 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 5 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 6 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 7 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 8 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 9 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 10 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 11 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 12 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 13 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 14 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 15 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 16 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 17 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 18 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 19 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 5 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.17 -0.18 -0.06 6 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 7 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 8 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 9 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 10 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 11 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 12 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 13 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 14 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 15 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 16 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 17 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 18 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 19 1 -0.14 -0.11 -0.10 -0.24 -0.15 -0.15 0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.0871 1650.0573 1661.7611 Red. masses -- 8.4103 9.6650 9.8381 Frc consts -- 12.2934 15.5042 16.0066 IR Inten -- 116.2607 76.2594 9.7908 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 -0.31 0.18 -0.25 5 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 6 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 7 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.18 0.03 8 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 9 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 10 1 0.08 -0.02 0.05 -0.01 -0.11 0.02 -0.18 -0.03 -0.11 11 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 12 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 13 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 14 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 15 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 16 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 17 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 18 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 19 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 43 44 45 A A A Frequencies -- 1735.5294 2708.0595 2717.0638 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 0.01 0.00 7 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.26 -0.08 0.00 0.00 0.00 -0.01 -0.02 0.00 11 1 0.04 0.18 -0.03 0.00 0.01 0.00 -0.01 0.06 -0.02 12 1 -0.10 0.13 -0.10 -0.01 0.05 -0.02 0.00 0.01 0.00 13 1 -0.08 0.22 -0.12 0.01 0.00 0.01 0.00 0.00 0.00 14 6 0.01 0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 15 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.02 0.08 0.02 16 1 0.01 0.01 -0.02 0.56 0.06 0.56 -0.01 0.00 -0.01 17 1 -0.01 0.02 -0.01 0.01 -0.53 0.29 0.00 0.00 0.00 18 1 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.44 -0.52 -0.42 19 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.16 -0.53 0.20 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 80.7439 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 5 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 9 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 10 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 11 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 12 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 13 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 16 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 17 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 19 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 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 203.1470 125.2044 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 5 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 9 6 0.02 0.00 0.01 -0.05 0.00 -0.03 0.01 0.00 0.01 10 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 -0.08 -0.09 -0.03 11 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 0.03 -0.15 0.06 12 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 -0.01 0.08 -0.03 13 1 -0.23 0.03 -0.16 0.59 -0.08 0.41 -0.10 0.01 -0.07 14 6 0.03 0.05 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 15 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.02 -0.04 16 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 0.09 0.00 0.10 17 1 0.04 -0.61 0.36 0.02 -0.25 0.15 -0.01 0.15 -0.09 18 1 0.03 0.04 0.03 0.10 0.13 0.09 0.29 0.39 0.27 19 1 0.02 -0.08 0.03 0.05 -0.21 0.07 0.17 -0.70 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.802052225.740022619.43074 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 0.512057 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 -0.436917 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 16 -0.000003876 -0.000051881 0.000014561 2 8 -0.000015846 0.000051523 0.000013697 3 8 -0.000000442 0.000000541 0.000001192 4 6 -0.000004969 0.000008301 -0.000007640 5 6 0.000009645 0.000001840 0.000005069 6 6 -0.000021028 0.000007258 -0.000027308 7 6 -0.000048075 -0.000038586 0.000010012 8 6 0.000012417 0.000004652 0.000012703 9 6 -0.000004427 -0.000013190 0.000001031 10 1 -0.000000176 0.000000281 0.000000370 11 1 -0.000001403 0.000000754 0.000002565 12 1 -0.000000152 -0.000000075 0.000000513 13 1 0.000000720 -0.000000339 -0.000000421 14 6 0.000075458 0.000011307 -0.000021902 15 6 0.000029112 0.000011942 -0.000004934 16 1 -0.000006109 -0.000000810 0.000010005 17 1 -0.000016338 0.000007746 -0.000005358 18 1 -0.000005183 -0.000002393 0.000002182 19 1 0.000000673 0.000001130 -0.000006335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075458 RMS 0.000018666 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 0.000050974 RMS 0.000014151 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: R3 D23 D30 D33 D21 1 -0.70873 0.30530 -0.29617 -0.25693 0.23907 R4 R1 A1 R11 D22 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)= 0.00032960 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 2.74359 0.00005 0.00000 -0.00004 -0.00004 2.74355 R2 2.69454 0.00000 0.00000 -0.00003 -0.00003 2.69451 R3 3.97275 -0.00002 0.00000 0.00138 0.00138 3.97413 R4 4.08156 -0.00001 0.00000 -0.00004 -0.00004 4.08153 R5 2.55875 0.00001 0.00000 -0.00001 -0.00001 2.55873 R6 2.73751 -0.00001 0.00000 0.00002 0.00002 2.73753 R7 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R8 2.76009 -0.00001 0.00000 0.00002 0.00002 2.76011 R9 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R10 2.75958 -0.00003 0.00000 0.00005 0.00005 2.75963 R11 2.59707 0.00001 0.00000 -0.00006 -0.00006 2.59701 R12 2.75832 -0.00001 0.00000 0.00003 0.00003 2.75835 R13 2.58601 0.00004 0.00000 -0.00003 -0.00003 2.58598 R14 2.55790 0.00001 0.00000 -0.00001 -0.00001 2.55789 R15 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R16 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R17 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R18 2.04707 0.00001 0.00000 0.00003 0.00003 2.04710 R19 2.04796 0.00000 0.00000 -0.00002 -0.00002 2.04794 R20 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 A1 2.27709 0.00000 0.00000 0.00006 0.00006 2.27715 A2 2.11826 -0.00003 0.00000 -0.00009 -0.00009 2.11817 A3 1.98681 -0.00002 0.00000 0.00016 0.00016 1.98698 A4 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A5 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A6 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A7 2.12232 -0.00001 0.00000 0.00000 0.00000 2.12233 A8 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A9 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A10 2.05204 0.00001 0.00000 0.00001 0.00001 2.05205 A11 2.10225 0.00002 0.00000 0.00000 0.00000 2.10224 A12 2.12207 -0.00003 0.00000 0.00001 0.00001 2.12208 A13 2.06090 0.00001 0.00000 -0.00003 -0.00003 2.06087 A14 2.11237 -0.00003 0.00000 0.00007 0.00007 2.11244 A15 2.10321 0.00002 0.00000 -0.00004 -0.00004 2.10318 A16 2.12375 0.00000 0.00000 0.00002 0.00002 2.12377 A17 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A18 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11796 A19 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A20 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A21 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A22 1.70421 -0.00004 0.00000 0.00007 0.00007 1.70428 A23 1.74768 0.00004 0.00000 0.00051 0.00051 1.74819 A24 2.16413 0.00000 0.00000 0.00003 0.00003 2.16416 A25 2.13305 -0.00001 0.00000 -0.00013 -0.00013 2.13293 A26 1.97849 0.00000 0.00000 0.00011 0.00011 1.97860 A27 2.14317 0.00000 0.00000 0.00002 0.00002 2.14319 A28 2.11784 0.00000 0.00000 0.00002 0.00002 2.11786 A29 1.96294 0.00000 0.00000 0.00006 0.00006 1.96300 D1 1.78183 0.00000 0.00000 -0.00028 -0.00028 1.78155 D2 2.34479 0.00000 0.00000 -0.00028 -0.00028 2.34452 D3 -0.69775 0.00000 0.00000 0.00047 0.00047 -0.69728 D4 -2.87553 0.00001 0.00000 0.00043 0.00043 -2.87509 D5 0.01478 0.00000 0.00000 -0.00006 -0.00006 0.01472 D6 -3.12827 0.00000 0.00000 -0.00013 -0.00013 -3.12840 D7 -3.13226 0.00000 0.00000 -0.00001 -0.00001 -3.13227 D8 0.00787 0.00000 0.00000 -0.00007 -0.00007 0.00780 D9 -0.00160 0.00000 0.00000 0.00006 0.00006 -0.00155 D10 3.13259 0.00000 0.00000 0.00008 0.00008 3.13267 D11 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D12 -0.00376 0.00000 0.00000 0.00002 0.00002 -0.00373 D13 -0.00299 0.00000 0.00000 -0.00007 -0.00007 -0.00306 D14 -3.02118 0.00001 0.00000 -0.00027 -0.00027 -3.02145 D15 3.14001 0.00000 0.00000 -0.00001 -0.00001 3.14000 D16 0.12182 0.00001 0.00000 -0.00021 -0.00021 0.12161 D17 -0.02063 -0.00001 0.00000 0.00021 0.00021 -0.02041 D18 -3.03869 0.00000 0.00000 0.00024 0.00024 -3.03844 D19 2.99608 -0.00001 0.00000 0.00041 0.00041 2.99649 D20 -0.02198 0.00000 0.00000 0.00044 0.00044 -0.02154 D21 -2.79841 0.00000 0.00000 -0.00021 -0.00021 -2.79862 D22 -0.04728 0.00000 0.00000 0.00012 0.00012 -0.04716 D23 0.47161 0.00001 0.00000 -0.00042 -0.00042 0.47120 D24 -3.06044 0.00001 0.00000 -0.00008 -0.00008 -3.06052 D25 0.03436 0.00001 0.00000 -0.00023 -0.00023 0.03413 D26 -3.11798 0.00000 0.00000 -0.00019 -0.00019 -3.11818 D27 3.05309 -0.00001 0.00000 -0.00025 -0.00025 3.05284 D28 -0.09925 -0.00001 0.00000 -0.00022 -0.00022 -0.09946 D29 1.03609 -0.00004 0.00000 -0.00047 -0.00047 1.03562 D30 -0.37614 -0.00002 0.00000 0.00024 0.00024 -0.37590 D31 2.90572 -0.00001 0.00000 0.00016 0.00016 2.90588 D32 -1.97899 -0.00003 0.00000 -0.00044 -0.00044 -1.97943 D33 2.89196 -0.00001 0.00000 0.00027 0.00027 2.89224 D34 -0.10936 0.00000 0.00000 0.00019 0.00019 -0.10917 D35 -0.02345 0.00000 0.00000 0.00009 0.00009 -0.02336 D36 3.12585 0.00000 0.00000 0.00007 0.00007 3.12592 D37 3.12936 0.00000 0.00000 0.00006 0.00006 3.12942 D38 -0.00453 0.00000 0.00000 0.00004 0.00004 -0.00449 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= 6.960581D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4518 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4259 -DE/DX = 0.0 ! ! R3 R(2,14) 2.1023 -DE/DX = 0.0 ! ! R4 R(2,16) 2.1599 -DE/DX = 0.0 ! ! R5 R(4,5) 1.354 -DE/DX = 0.0 ! ! R6 R(4,9) 1.4486 -DE/DX = 0.0 ! ! R7 R(4,10) 1.0901 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4606 -DE/DX = 0.0 ! ! R9 R(5,11) 1.0896 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4603 -DE/DX = 0.0 ! ! R11 R(6,15) 1.3743 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4596 -DE/DX = 0.0 ! ! R13 R(7,14) 1.3685 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3536 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0904 -DE/DX = 0.0 ! ! R16 R(9,13) 1.0878 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0845 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0833 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0837 -DE/DX = 0.0 ! ! R20 R(15,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,3) 130.4675 -DE/DX = 0.0 ! ! A2 A(1,2,14) 121.3676 -DE/DX = 0.0 ! ! A3 A(1,2,16) 113.836 -DE/DX = 0.0 ! ! A4 A(5,4,9) 120.8152 -DE/DX = 0.0 ! ! A5 A(5,4,10) 121.5216 -DE/DX = 0.0 ! ! A6 A(9,4,10) 117.6624 -DE/DX = 0.0 ! ! A7 A(4,5,6) 121.6002 -DE/DX = 0.0 ! ! A8 A(4,5,11) 121.3604 -DE/DX = 0.0 ! ! A9 A(6,5,11) 117.0393 -DE/DX = 0.0 ! ! A10 A(5,6,7) 117.573 -DE/DX = 0.0 ! ! A11 A(5,6,15) 120.4499 -DE/DX = 0.0 ! ! A12 A(7,6,15) 121.5854 -DE/DX = 0.0 ! ! A13 A(6,7,8) 118.0809 -DE/DX = 0.0 ! ! A14 A(6,7,14) 121.0301 -DE/DX = 0.0 ! ! A15 A(8,7,14) 120.5051 -DE/DX = 0.0 ! ! A16 A(7,8,9) 121.6819 -DE/DX = 0.0 ! ! A17 A(7,8,12) 116.9648 -DE/DX = 0.0 ! ! A18 A(9,8,12) 121.3504 -DE/DX = 0.0 ! ! A19 A(4,9,8) 120.2216 -DE/DX = 0.0 ! ! A20 A(4,9,13) 117.8906 -DE/DX = 0.0 ! ! A21 A(8,9,13) 121.8864 -DE/DX = 0.0 ! ! A22 A(2,14,7) 97.644 -DE/DX = 0.0 ! ! A23 A(2,14,17) 100.1346 -DE/DX = 0.0 ! ! A24 A(7,14,16) 123.9954 -DE/DX = 0.0 ! ! A25 A(7,14,17) 122.2148 -DE/DX = 0.0 ! ! A26 A(16,14,17) 113.3591 -DE/DX = 0.0 ! ! A27 A(6,15,18) 122.7945 -DE/DX = 0.0 ! ! A28 A(6,15,19) 121.3433 -DE/DX = 0.0 ! ! A29 A(18,15,19) 112.4682 -DE/DX = 0.0 ! ! D1 D(3,1,2,14) 102.0911 -DE/DX = 0.0 ! ! D2 D(3,1,2,16) 134.3468 -DE/DX = 0.0 ! ! D3 D(1,2,14,7) -39.9781 -DE/DX = 0.0 ! ! D4 D(1,2,14,17) -164.7555 -DE/DX = 0.0 ! ! D5 D(9,4,5,6) 0.8471 -DE/DX = 0.0 ! ! D6 D(9,4,5,11) -179.2367 -DE/DX = 0.0 ! ! D7 D(10,4,5,6) -179.4653 -DE/DX = 0.0 ! ! D8 D(10,4,5,11) 0.4509 -DE/DX = 0.0 ! ! D9 D(5,4,9,8) -0.0919 -DE/DX = 0.0 ! ! D10 D(5,4,9,13) 179.4842 -DE/DX = 0.0 ! ! D11 D(10,4,9,8) -179.7913 -DE/DX = 0.0 ! ! D12 D(10,4,9,13) -0.2152 -DE/DX = 0.0 ! ! D13 D(4,5,6,7) -0.1711 -DE/DX = 0.0 ! ! D14 D(4,5,6,15) -173.1008 -DE/DX = 0.0 ! ! D15 D(11,5,6,7) 179.9093 -DE/DX = 0.0 ! ! D16 D(11,5,6,15) 6.9795 -DE/DX = 0.0 ! ! D17 D(5,6,7,8) -1.1819 -DE/DX = 0.0 ! ! D18 D(5,6,7,14) -174.104 -DE/DX = 0.0 ! ! D19 D(15,6,7,8) 171.6627 -DE/DX = 0.0 ! ! D20 D(15,6,7,14) -1.2594 -DE/DX = 0.0 ! ! D21 D(5,6,15,18) -160.3371 -DE/DX = 0.0 ! ! D22 D(5,6,15,19) -2.709 -DE/DX = 0.0 ! ! D23 D(7,6,15,18) 27.0215 -DE/DX = 0.0 ! ! D24 D(7,6,15,19) -175.3503 -DE/DX = 0.0 ! ! D25 D(6,7,8,9) 1.9686 -DE/DX = 0.0 ! ! D26 D(6,7,8,12) -178.6473 -DE/DX = 0.0 ! ! D27 D(14,7,8,9) 174.9294 -DE/DX = 0.0 ! ! D28 D(14,7,8,12) -5.6865 -DE/DX = 0.0 ! ! D29 D(6,7,14,2) 59.3634 -DE/DX = 0.0 ! ! D30 D(6,7,14,16) -21.5515 -DE/DX = 0.0 ! ! D31 D(6,7,14,17) 166.4855 -DE/DX = 0.0 ! ! D32 D(8,7,14,2) -113.3878 -DE/DX = 0.0 ! ! D33 D(8,7,14,16) 165.6974 -DE/DX = 0.0 ! ! D34 D(8,7,14,17) -6.2657 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) -1.3435 -DE/DX = 0.0 ! ! D36 D(7,8,9,13) 179.0977 -DE/DX = 0.0 ! ! D37 D(12,8,9,4) 179.2992 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 11 18:33:11 2017.