Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4252. 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 19-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_Cheletropic_TS_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-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=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.84042 -0.75697 0.42736 C -1.7817 -1.41758 -0.09965 C -0.64629 -0.70246 -0.66881 C -0.66409 0.75812 -0.62549 C -1.81966 1.4088 -0.01827 C -2.85985 0.691 0.46871 H 0.63076 -2.41865 -0.84085 H -3.69951 -1.28778 0.83648 H -1.74913 -2.50658 -0.13107 C 0.50279 -1.35974 -1.03603 C 0.46333 1.46709 -0.95365 H -1.81663 2.49829 0.01173 H -3.73281 1.17422 0.90648 H 0.56577 2.51434 -0.69399 S 1.81043 -0.01104 0.37317 O 3.1246 0.01588 -0.17855 O 1.4189 -0.07722 1.74047 H 1.17429 1.17007 -1.71786 H 1.18772 -1.00618 -1.80194 Add virtual bond connecting atoms S15 and C10 Dist= 4.44D+00. Add virtual bond connecting atoms S15 and C11 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and H18 Dist= 4.69D+00. Add virtual bond connecting atoms S15 and H19 Dist= 4.67D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3546 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4487 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4576 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4613 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3738 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4586 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3716 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3544 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0896 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0843 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.3484 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0866 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(11,15) 2.4 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0852 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4255 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4238 calculate D2E/DX2 analytically ! ! R21 R(15,18) 2.4844 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.4717 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.598 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6498 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7517 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4308 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4544 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.1077 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9893 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.4134 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.7567 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.8965 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.9675 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3462 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4477 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0777 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4673 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6073 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7418 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.6503 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.1869 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 91.7517 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 124.0538 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 112.7756 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 111.7303 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 121.3197 calculate D2E/DX2 analytically ! ! A25 A(4,11,15) 90.6158 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 124.4367 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 114.1801 calculate D2E/DX2 analytically ! ! A28 A(14,11,18) 111.7927 calculate D2E/DX2 analytically ! ! A29 A(10,15,11) 73.1073 calculate D2E/DX2 analytically ! ! A30 A(10,15,16) 106.9736 calculate D2E/DX2 analytically ! ! A31 A(10,15,17) 113.3563 calculate D2E/DX2 analytically ! ! A32 A(10,15,18) 67.9997 calculate D2E/DX2 analytically ! ! A33 A(11,15,16) 106.969 calculate D2E/DX2 analytically ! ! A34 A(11,15,17) 113.9028 calculate D2E/DX2 analytically ! ! A35 A(11,15,19) 67.6693 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.7594 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 84.3375 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 84.219 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 139.4611 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 139.2092 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 52.1364 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.4668 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.536 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8117 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1856 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.029 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7548 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7031 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0227 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.5296 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 171.0034 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4313 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -9.9575 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.1685 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 169.7922 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -169.8226 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.138 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -4.9399 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -123.055 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) 153.7258 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 164.3512 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 46.2361 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) -36.9831 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.2834 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.6828 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -171.0983 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 9.8679 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -164.1884 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -45.1076 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 35.0552 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 5.4187 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 124.4995 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -155.3378 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4202 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -178.8648 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.5884 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1266 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,11) -50.566 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,16) -153.6403 calculate D2E/DX2 analytically ! ! D39 D(3,10,15,17) 58.7096 calculate D2E/DX2 analytically ! ! D40 D(3,10,15,18) -77.2076 calculate D2E/DX2 analytically ! ! D41 D(7,10,15,11) -175.6464 calculate D2E/DX2 analytically ! ! D42 D(7,10,15,16) 81.2793 calculate D2E/DX2 analytically ! ! D43 D(7,10,15,17) -66.3707 calculate D2E/DX2 analytically ! ! D44 D(7,10,15,18) 157.7121 calculate D2E/DX2 analytically ! ! D45 D(4,11,15,10) 50.5579 calculate D2E/DX2 analytically ! ! D46 D(4,11,15,16) 153.6383 calculate D2E/DX2 analytically ! ! D47 D(4,11,15,17) -58.0204 calculate D2E/DX2 analytically ! ! D48 D(4,11,15,19) 77.4769 calculate D2E/DX2 analytically ! ! D49 D(14,11,15,10) 175.6341 calculate D2E/DX2 analytically ! ! D50 D(14,11,15,16) -81.2855 calculate D2E/DX2 analytically ! ! D51 D(14,11,15,17) 67.0558 calculate D2E/DX2 analytically ! ! D52 D(14,11,15,19) -157.4469 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.840422 -0.756968 0.427363 2 6 0 -1.781703 -1.417579 -0.099651 3 6 0 -0.646289 -0.702459 -0.668813 4 6 0 -0.664091 0.758116 -0.625490 5 6 0 -1.819656 1.408801 -0.018274 6 6 0 -2.859854 0.690996 0.468711 7 1 0 0.630757 -2.418647 -0.840849 8 1 0 -3.699505 -1.287778 0.836475 9 1 0 -1.749130 -2.506577 -0.131073 10 6 0 0.502789 -1.359739 -1.036034 11 6 0 0.463327 1.467092 -0.953653 12 1 0 -1.816629 2.498285 0.011726 13 1 0 -3.732808 1.174222 0.906483 14 1 0 0.565767 2.514336 -0.693994 15 16 0 1.810431 -0.011035 0.373167 16 8 0 3.124605 0.015880 -0.178548 17 8 0 1.418899 -0.077223 1.740472 18 1 0 1.174292 1.170074 -1.717860 19 1 0 1.187723 -1.006176 -1.801938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354635 0.000000 3 C 2.453323 1.457569 0.000000 4 C 2.853138 2.501842 1.461326 0.000000 5 C 2.435387 2.827806 2.501482 1.458572 0.000000 6 C 1.448685 2.435474 2.852288 2.454212 1.354404 7 H 4.051990 2.715046 2.146100 3.437271 4.618497 8 H 1.089567 2.138024 3.454073 3.941670 3.396464 9 H 2.136329 1.089938 2.181803 3.475626 3.917637 10 C 3.698908 2.469628 1.373772 2.452645 3.754251 11 C 4.215259 3.753772 2.453433 1.371645 2.467862 12 H 3.437670 3.917603 3.475283 2.182333 1.089901 13 H 2.180689 3.396550 3.940823 3.455012 2.137838 14 H 4.853967 4.617772 3.437657 2.145123 2.714599 15 S 4.710604 3.886560 2.756676 2.777079 3.917485 16 O 6.045326 5.112034 3.869885 3.886501 5.139225 17 O 4.508672 3.927653 3.234281 3.261045 3.973625 18 H 4.943015 4.248818 2.814497 2.177759 3.450986 19 H 4.610622 3.447394 2.177112 2.815310 4.249459 6 7 8 9 10 6 C 0.000000 7 H 4.854811 0.000000 8 H 2.180782 4.779482 0.000000 9 H 3.437720 2.485030 2.495112 0.000000 10 C 4.216295 1.084324 4.601168 2.684275 0.000000 11 C 3.697158 3.890980 5.303116 4.621866 2.828306 12 H 2.136223 5.558129 4.308098 5.007354 4.621888 13 H 1.089587 5.916298 2.463220 4.308107 5.304207 14 H 4.051090 4.935596 5.915315 5.557445 3.889655 15 S 4.723721 2.943138 5.674868 4.376353 2.348356 16 O 6.057101 3.547512 7.021273 5.488017 3.082455 17 O 4.529378 3.573045 5.336732 4.409178 3.192662 18 H 4.613561 3.734099 6.026571 4.958029 2.704766 19 H 4.941571 1.796936 5.561072 3.697039 1.086623 11 12 13 14 15 11 C 0.000000 12 H 2.682073 0.000000 13 H 4.599286 2.495090 0.000000 14 H 1.083807 2.484775 4.778617 0.000000 15 S 2.400000 4.425256 5.693572 3.010900 0.000000 16 O 3.128770 5.533022 7.038690 3.613256 1.425541 17 O 3.249052 4.482237 5.366725 3.656588 1.423798 18 H 1.085220 3.701516 5.564784 1.796008 2.484368 19 H 2.713188 4.959512 6.025056 3.742776 2.471670 16 17 18 19 16 O 0.000000 17 O 2.569190 0.000000 18 H 2.739592 3.684514 0.000000 19 H 2.726079 3.669477 2.177915 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.840422 -0.756968 0.427363 2 6 0 -1.781703 -1.417579 -0.099651 3 6 0 -0.646289 -0.702459 -0.668813 4 6 0 -0.664091 0.758116 -0.625490 5 6 0 -1.819656 1.408801 -0.018274 6 6 0 -2.859854 0.690996 0.468711 7 1 0 0.630757 -2.418647 -0.840849 8 1 0 -3.699505 -1.287778 0.836475 9 1 0 -1.749130 -2.506577 -0.131073 10 6 0 0.502789 -1.359739 -1.036034 11 6 0 0.463327 1.467092 -0.953653 12 1 0 -1.816629 2.498285 0.011726 13 1 0 -3.732808 1.174222 0.906483 14 1 0 0.565767 2.514336 -0.693994 15 16 0 1.810431 -0.011035 0.373167 16 8 0 3.124605 0.015880 -0.178548 17 8 0 1.418899 -0.077223 1.740472 18 1 0 1.174292 1.170074 -1.717860 19 1 0 1.187723 -1.006176 -1.801938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9996364 0.7014594 0.6551569 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6798555934 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=1902639. 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) = 0.401931296619E-02 A.U. after 22 cycles NFock= 21 Conv=0.37D-08 -V/T= 1.0001 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=1.45D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=6.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=2.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.16D-04 Max=4.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.31D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.67D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.60D-06 Max=6.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.53D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=9.42D-08 Max=8.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.56D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=5.07D-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 -- -1.17885 -1.10939 -1.09188 -1.03181 -0.99763 Alpha occ. eigenvalues -- -0.91048 -0.85876 -0.78211 -0.73677 -0.73104 Alpha occ. eigenvalues -- -0.64097 -0.62008 -0.60150 -0.55472 -0.55232 Alpha occ. eigenvalues -- -0.54160 -0.53728 -0.53265 -0.52173 -0.51193 Alpha occ. eigenvalues -- -0.48201 -0.46677 -0.44344 -0.43478 -0.43136 Alpha occ. eigenvalues -- -0.41517 -0.39945 -0.33160 -0.32745 Alpha virt. eigenvalues -- -0.05451 -0.01547 0.01651 0.02768 0.04618 Alpha virt. eigenvalues -- 0.08194 0.10227 0.13041 0.13387 0.14806 Alpha virt. eigenvalues -- 0.15939 0.17008 0.17608 0.18362 0.19660 Alpha virt. eigenvalues -- 0.19751 0.20201 0.20419 0.20814 0.21382 Alpha virt. eigenvalues -- 0.21502 0.21522 0.22060 0.29014 0.29379 Alpha virt. eigenvalues -- 0.30175 0.30309 0.33815 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.124831 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172544 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.947820 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.947785 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172331 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125632 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.833843 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849746 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844395 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.413478 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.408755 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844493 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849711 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834386 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.669863 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.670499 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.641565 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824838 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823485 Mulliken charges: 1 1 C -0.124831 2 C -0.172544 3 C 0.052180 4 C 0.052215 5 C -0.172331 6 C -0.125632 7 H 0.166157 8 H 0.150254 9 H 0.155605 10 C -0.413478 11 C -0.408755 12 H 0.155507 13 H 0.150289 14 H 0.165614 15 S 1.330137 16 O -0.670499 17 O -0.641565 18 H 0.175162 19 H 0.176515 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025423 2 C -0.016939 3 C 0.052180 4 C 0.052215 5 C -0.016824 6 C 0.024657 10 C -0.070806 11 C -0.067979 15 S 1.330137 16 O -0.670499 17 O -0.641565 APT charges: 1 1 C -0.124831 2 C -0.172544 3 C 0.052180 4 C 0.052215 5 C -0.172331 6 C -0.125632 7 H 0.166157 8 H 0.150254 9 H 0.155605 10 C -0.413478 11 C -0.408755 12 H 0.155507 13 H 0.150289 14 H 0.165614 15 S 1.330137 16 O -0.670499 17 O -0.641565 18 H 0.175162 19 H 0.176515 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025423 2 C -0.016939 3 C 0.052180 4 C 0.052215 5 C -0.016824 6 C 0.024657 10 C -0.070806 11 C -0.067979 15 S 1.330137 16 O -0.670499 17 O -0.641565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2356 Y= 0.0926 Z= -1.9499 Tot= 3.7788 N-N= 3.376798555934D+02 E-N=-6.034604971880D+02 KE=-3.434010277132D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.162 1.208 82.740 -27.960 -0.318 56.550 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066405 0.000009705 -0.000030421 2 6 -0.000048236 0.000033194 0.000010170 3 6 -0.000079679 0.000076430 0.000052663 4 6 -0.000057472 -0.000047056 0.000039011 5 6 -0.000016257 -0.000029937 -0.000004906 6 6 0.000058345 -0.000015690 -0.000031964 7 1 -0.000004320 -0.000013572 -0.000001558 8 1 0.000028759 -0.000000974 -0.000010175 9 1 -0.000025770 0.000005183 0.000010215 10 6 -0.000903209 -0.001017864 -0.001122180 11 6 -0.000290522 0.000301750 -0.000261735 12 1 -0.000019716 -0.000003964 0.000018087 13 1 0.000024643 0.000003729 -0.000013696 14 1 -0.000000579 -0.000017248 -0.000020511 15 16 0.001280484 0.000757345 0.001430292 16 8 0.000012887 -0.000027001 -0.000034821 17 8 -0.000014933 -0.000009049 -0.000044075 18 1 -0.000002057 0.000023217 -0.000003346 19 1 -0.000008774 -0.000028199 0.000018951 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430292 RMS 0.000366615 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001282436 RMS 0.000148498 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03726 0.00588 0.00651 0.00730 0.00841 Eigenvalues --- 0.00856 0.01079 0.01490 0.01625 0.01649 Eigenvalues --- 0.01803 0.01989 0.02096 0.02232 0.02318 Eigenvalues --- 0.02562 0.02862 0.03016 0.03267 0.03568 Eigenvalues --- 0.03686 0.04513 0.06600 0.07905 0.10311 Eigenvalues --- 0.10462 0.10920 0.11042 0.11050 0.11596 Eigenvalues --- 0.14782 0.14901 0.15921 0.22743 0.23409 Eigenvalues --- 0.25936 0.26185 0.26927 0.27079 0.27517 Eigenvalues --- 0.27982 0.30495 0.35879 0.38868 0.42668 Eigenvalues --- 0.49771 0.52319 0.56074 0.59917 0.63847 Eigenvalues --- 0.70445 Eigenvectors required to have negative eigenvalues: R14 R17 D22 D29 D19 1 -0.52801 -0.52693 -0.29639 0.29147 -0.24465 D32 R21 R22 A29 R7 1 0.24187 -0.11804 -0.11506 0.10720 0.09620 RFO step: Lambda0=3.865055538D-05 Lambda=-7.14579543D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01254740 RMS(Int)= 0.00009523 Iteration 2 RMS(Cart)= 0.00009092 RMS(Int)= 0.00003598 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55989 -0.00011 0.00000 0.00051 0.00051 2.56040 R2 2.73762 -0.00004 0.00000 -0.00130 -0.00130 2.73632 R3 2.05898 -0.00003 0.00000 -0.00006 -0.00006 2.05892 R4 2.75441 -0.00003 0.00000 -0.00051 -0.00052 2.75389 R5 2.05968 -0.00001 0.00000 -0.00009 -0.00009 2.05960 R6 2.76151 0.00010 0.00000 -0.00278 -0.00275 2.75876 R7 2.59605 0.00012 0.00000 0.00101 0.00101 2.59706 R8 2.75630 -0.00005 0.00000 -0.00232 -0.00232 2.75398 R9 2.59203 0.00011 0.00000 0.00481 0.00485 2.59688 R10 2.55945 -0.00009 0.00000 0.00093 0.00093 2.56039 R11 2.05961 0.00000 0.00000 -0.00002 -0.00002 2.05959 R12 2.05902 -0.00002 0.00000 -0.00010 -0.00010 2.05893 R13 2.04908 0.00001 0.00000 -0.00060 -0.00060 2.04847 R14 4.43775 0.00128 0.00000 0.03525 0.03522 4.47297 R15 2.05342 -0.00007 0.00000 -0.00133 -0.00133 2.05209 R16 2.04810 -0.00002 0.00000 0.00031 0.00031 2.04841 R17 4.53534 0.00039 0.00000 -0.06022 -0.06030 4.47504 R18 2.05077 0.00000 0.00000 0.00119 0.00124 2.05201 R19 2.69388 0.00002 0.00000 0.00032 0.00032 2.69420 R20 2.69059 -0.00004 0.00000 0.00025 0.00025 2.69084 R21 4.69478 0.00009 0.00000 -0.00957 -0.00954 4.68523 R22 4.67078 0.00035 0.00000 0.01365 0.01367 4.68445 A1 2.10483 0.00003 0.00000 -0.00007 -0.00007 2.10476 A2 2.12319 -0.00003 0.00000 -0.00045 -0.00045 2.12274 A3 2.05515 0.00000 0.00000 0.00052 0.00052 2.05567 A4 2.11937 -0.00002 0.00000 -0.00033 -0.00033 2.11904 A5 2.11978 -0.00002 0.00000 -0.00029 -0.00028 2.11950 A6 2.04392 0.00004 0.00000 0.00061 0.00061 2.04452 A7 2.05930 -0.00001 0.00000 -0.00017 -0.00016 2.05914 A8 2.11906 0.00002 0.00000 -0.00050 -0.00049 2.11857 A9 2.09015 -0.00001 0.00000 0.00085 0.00084 2.09099 A10 2.05768 -0.00002 0.00000 0.00136 0.00135 2.05903 A11 2.09383 0.00005 0.00000 -0.00266 -0.00263 2.09119 A12 2.11789 -0.00002 0.00000 0.00063 0.00061 2.11850 A13 2.11966 -0.00002 0.00000 -0.00061 -0.00061 2.11905 A14 2.04339 0.00004 0.00000 0.00111 0.00110 2.04450 A15 2.12000 -0.00002 0.00000 -0.00050 -0.00050 2.11950 A16 2.10499 0.00003 0.00000 -0.00021 -0.00021 2.10479 A17 2.05498 0.00000 0.00000 0.00068 0.00068 2.05566 A18 2.12320 -0.00003 0.00000 -0.00047 -0.00047 2.12273 A19 2.11511 0.00002 0.00000 0.00009 0.00013 2.11524 A20 1.60137 0.00008 0.00000 -0.00675 -0.00672 1.59465 A21 2.16515 0.00007 0.00000 0.00165 0.00160 2.16675 A22 1.96831 0.00005 0.00000 0.00929 0.00924 1.97755 A23 1.95006 0.00000 0.00000 0.00086 0.00083 1.95089 A24 2.11743 0.00002 0.00000 -0.00207 -0.00207 2.11535 A25 1.58154 0.00022 0.00000 0.01248 0.01255 1.59409 A26 2.17183 0.00003 0.00000 -0.00460 -0.00477 2.16706 A27 1.99282 -0.00013 0.00000 -0.01532 -0.01534 1.97748 A28 1.95115 -0.00005 0.00000 -0.00015 -0.00026 1.95089 A29 1.27596 -0.00019 0.00000 0.00335 0.00324 1.27920 A30 1.86704 0.00003 0.00000 0.00244 0.00244 1.86948 A31 1.97844 0.00000 0.00000 0.00400 0.00403 1.98247 A32 1.18682 -0.00011 0.00000 -0.00002 0.00004 1.18686 A33 1.86696 0.00006 0.00000 0.00251 0.00251 1.86947 A34 1.98798 0.00000 0.00000 -0.00587 -0.00583 1.98215 A35 1.18105 -0.00008 0.00000 0.00572 0.00565 1.18670 A36 2.24728 0.00001 0.00000 -0.00308 -0.00311 2.24416 A37 1.47197 0.00004 0.00000 0.00174 0.00176 1.47373 A38 1.46990 0.00006 0.00000 0.00379 0.00379 1.47369 A39 2.43406 -0.00002 0.00000 -0.00301 -0.00309 2.43097 A40 2.42966 -0.00008 0.00000 0.00177 0.00179 2.43145 A41 0.90995 0.00000 0.00000 0.00245 0.00257 0.91253 D1 -0.02560 0.00002 0.00000 -0.00042 -0.00042 -0.02602 D2 3.13349 0.00001 0.00000 -0.00002 -0.00002 3.13348 D3 3.12085 0.00001 0.00000 -0.00018 -0.00018 3.12067 D4 -0.00324 0.00000 0.00000 0.00022 0.00022 -0.00302 D5 -0.00051 0.00000 0.00000 0.00060 0.00060 0.00009 D6 -3.13731 -0.00001 0.00000 0.00071 0.00070 -3.13661 D7 3.13641 0.00001 0.00000 0.00036 0.00037 3.13678 D8 -0.00040 0.00000 0.00000 0.00047 0.00047 0.00008 D9 0.02670 -0.00001 0.00000 -0.00150 -0.00151 0.02519 D10 2.98457 0.00002 0.00000 -0.00028 -0.00027 2.98431 D11 -3.13167 -0.00001 0.00000 -0.00189 -0.00190 -3.13357 D12 -0.17379 0.00002 0.00000 -0.00067 -0.00066 -0.17445 D13 -0.00294 -0.00001 0.00000 0.00318 0.00319 0.00025 D14 2.96343 0.00005 0.00000 -0.00094 -0.00092 2.96251 D15 -2.96396 -0.00004 0.00000 0.00212 0.00211 -2.96186 D16 0.00241 0.00002 0.00000 -0.00200 -0.00200 0.00041 D17 -0.08622 -0.00003 0.00000 -0.00838 -0.00837 -0.09459 D18 -2.14771 -0.00016 0.00000 -0.01503 -0.01500 -2.16271 D19 2.68302 0.00028 0.00000 0.00061 0.00062 2.68364 D20 2.86847 0.00000 0.00000 -0.00724 -0.00721 2.86126 D21 0.80697 -0.00013 0.00000 -0.01389 -0.01384 0.79313 D22 -0.64548 0.00031 0.00000 0.00175 0.00178 -0.64370 D23 -0.02240 0.00002 0.00000 -0.00313 -0.00313 -0.02553 D24 3.13606 0.00002 0.00000 -0.00279 -0.00279 3.13327 D25 -2.98623 -0.00005 0.00000 0.00140 0.00139 -2.98484 D26 0.17223 -0.00005 0.00000 0.00174 0.00173 0.17396 D27 -2.86563 -0.00010 0.00000 0.00480 0.00478 -2.86084 D28 -0.78728 -0.00010 0.00000 -0.00589 -0.00589 -0.79316 D29 0.61183 -0.00011 0.00000 0.03084 0.03078 0.64261 D30 0.09457 -0.00004 0.00000 0.00059 0.00060 0.09517 D31 2.17293 -0.00004 0.00000 -0.01010 -0.01008 2.16285 D32 -2.71116 -0.00005 0.00000 0.02663 0.02659 -2.68456 D33 0.02479 -0.00002 0.00000 0.00123 0.00123 0.02602 D34 -3.12178 -0.00001 0.00000 0.00112 0.00112 -3.12066 D35 -3.13441 -0.00001 0.00000 0.00089 0.00089 -3.13352 D36 0.00221 0.00000 0.00000 0.00078 0.00078 0.00299 D37 -0.88254 0.00011 0.00000 0.00281 0.00281 -0.87973 D38 -2.68153 0.00010 0.00000 -0.00011 -0.00009 -2.68162 D39 1.02468 0.00004 0.00000 -0.00316 -0.00315 1.02152 D40 -1.34753 0.00009 0.00000 0.00069 0.00077 -1.34676 D41 -3.06561 0.00003 0.00000 0.00323 0.00322 -3.06239 D42 1.41859 0.00002 0.00000 0.00031 0.00032 1.41891 D43 -1.15839 -0.00004 0.00000 -0.00274 -0.00275 -1.16113 D44 2.75260 0.00001 0.00000 0.00111 0.00117 2.75377 D45 0.88240 -0.00012 0.00000 -0.00262 -0.00259 0.87981 D46 2.68149 -0.00015 0.00000 0.00020 0.00022 2.68172 D47 -1.01265 -0.00006 0.00000 -0.00928 -0.00921 -1.02186 D48 1.35223 -0.00016 0.00000 -0.00531 -0.00526 1.34696 D49 3.06539 -0.00002 0.00000 -0.00308 -0.00312 3.06228 D50 -1.41870 -0.00005 0.00000 -0.00026 -0.00031 -1.41901 D51 1.17034 0.00005 0.00000 -0.00974 -0.00974 1.16061 D52 -2.74797 -0.00006 0.00000 -0.00577 -0.00579 -2.75376 Item Value Threshold Converged? Maximum Force 0.001282 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.072945 0.001800 NO RMS Displacement 0.012542 0.001200 NO Predicted change in Energy=-1.665686D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845278 -0.757685 0.422292 2 6 0 -1.788333 -1.420720 -0.105936 3 6 0 -0.649287 -0.707780 -0.669852 4 6 0 -0.662338 0.751237 -0.621632 5 6 0 -1.813567 1.404791 -0.012216 6 6 0 -2.858167 0.689457 0.470335 7 1 0 0.624216 -2.427153 -0.839936 8 1 0 -3.707186 -1.286940 0.827364 9 1 0 -1.760875 -2.509660 -0.142260 10 6 0 0.498029 -1.368850 -1.037773 11 6 0 0.472408 1.455760 -0.944825 12 1 0 -1.805545 2.494059 0.023742 13 1 0 -3.729092 1.175250 0.909178 14 1 0 0.579940 2.500653 -0.677188 15 16 0 1.811041 0.009814 0.368624 16 8 0 3.125776 0.039712 -0.182036 17 8 0 1.422616 -0.038622 1.737694 18 1 0 1.167340 1.166797 -1.727576 19 1 0 1.186804 -1.016498 -1.799780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354906 0.000000 3 C 2.453088 1.457296 0.000000 4 C 2.851640 2.500241 1.459872 0.000000 5 C 2.435062 2.827178 2.500198 1.457343 0.000000 6 C 1.447997 2.435052 2.851569 2.453135 1.354898 7 H 4.051880 2.715154 2.146388 3.435846 4.616460 8 H 1.089532 2.137976 3.453669 3.940160 3.396485 9 H 2.136367 1.089892 2.181915 3.474195 3.916965 10 C 3.699055 2.469506 1.374304 2.452426 3.753442 11 C 4.216086 3.753508 2.452492 1.374210 2.469420 12 H 3.437110 3.916964 3.474159 2.181939 1.089891 13 H 2.180465 3.396478 3.940094 3.453716 2.137965 14 H 4.853632 4.616515 3.435854 2.146345 2.715138 15 S 4.719453 3.902196 2.765246 2.765486 3.902407 16 O 6.054298 5.127096 3.879150 3.879344 5.127317 17 O 4.523522 3.952134 3.246048 3.246125 3.952026 18 H 4.942334 4.249820 2.816550 2.177963 3.447449 19 H 4.611103 3.447310 2.177906 2.816424 4.249735 6 7 8 9 10 6 C 0.000000 7 H 4.853561 0.000000 8 H 2.180470 4.779228 0.000000 9 H 3.437102 2.486407 2.494663 0.000000 10 C 4.216048 1.084006 4.601009 2.684407 0.000000 11 C 3.699003 3.887295 5.303967 4.621279 2.826255 12 H 2.136363 5.555898 4.307900 5.006671 4.621183 13 H 1.089537 5.915066 2.463647 4.307896 5.303925 14 H 4.051891 4.930691 5.915149 5.555970 3.887130 15 S 4.719508 2.967824 5.687077 4.400834 2.366995 16 O 6.054364 3.574360 7.033368 5.511827 3.101835 17 O 4.523428 3.603706 5.357413 4.446895 3.213655 18 H 4.611222 3.741572 6.025741 4.960243 2.711699 19 H 4.942215 1.796595 5.561130 3.696718 1.085918 11 12 13 14 15 11 C 0.000000 12 H 2.684260 0.000000 13 H 4.600937 2.494652 0.000000 14 H 1.083972 2.486339 4.779227 0.000000 15 S 2.368089 4.401149 5.687136 2.968772 0.000000 16 O 3.102806 5.512176 7.033449 3.575288 1.425709 17 O 3.214340 4.446699 5.357241 3.604119 1.423929 18 H 1.085878 3.696861 5.561259 1.796532 2.479317 19 H 2.711710 4.960181 6.025633 3.741503 2.478903 16 17 18 19 16 O 0.000000 17 O 2.567538 0.000000 18 H 2.737606 3.677812 0.000000 19 H 2.737204 3.677712 2.184575 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852556 -0.724285 0.446167 2 6 0 -1.801319 -1.413663 -0.059235 3 6 0 -0.655780 -0.729765 -0.645525 4 6 0 -0.655923 0.730107 -0.645347 5 6 0 -1.801557 1.413515 -0.058554 6 6 0 -2.852642 0.723712 0.446559 7 1 0 0.602508 -2.464996 -0.758072 8 1 0 -3.719278 -1.232282 0.867845 9 1 0 -1.783495 -2.503409 -0.059691 10 6 0 0.485779 -1.412703 -0.990710 11 6 0 0.485145 1.413552 -0.990771 12 1 0 -1.783899 2.503263 -0.058451 13 1 0 -3.719403 1.231365 0.868584 14 1 0 0.601826 2.465695 -0.757585 15 16 0 1.810401 -0.000166 0.370460 16 8 0 3.125564 -0.000031 -0.179986 17 8 0 1.421024 -0.000086 1.740116 18 1 0 1.177798 1.092853 -1.763114 19 1 0 1.177948 -1.091722 -1.763427 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054356 0.7012794 0.6547694 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7249747716 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_Cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 0.018120 -0.000023 0.002845 Ang= 2.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.400178607299E-02 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013533 0.000030424 0.000006985 2 6 0.000027647 0.000002876 -0.000020251 3 6 -0.000070964 0.000065301 0.000027835 4 6 -0.000131609 -0.000078475 0.000031031 5 6 0.000034015 -0.000002504 -0.000032658 6 6 -0.000017101 -0.000030775 0.000006842 7 1 -0.000006126 -0.000005192 -0.000002580 8 1 0.000000244 0.000000070 0.000000415 9 1 0.000000443 0.000000505 0.000000398 10 6 0.000069538 -0.000013309 -0.000002657 11 6 0.000148058 -0.000000983 0.000048833 12 1 -0.000000107 -0.000000151 0.000000849 13 1 0.000001138 -0.000000406 0.000000485 14 1 -0.000019978 0.000025094 -0.000016770 15 16 -0.000019370 0.000023423 -0.000027836 16 8 0.000015939 -0.000003301 0.000000061 17 8 0.000002871 -0.000007573 0.000018007 18 1 -0.000015808 0.000004819 -0.000024952 19 1 -0.000005296 -0.000009843 -0.000014039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148058 RMS 0.000036190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106196 RMS 0.000015230 Search for a saddle point. Step number 2 out of a maximum of 114 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 --- -0.03765 0.00592 0.00652 0.00731 0.00844 Eigenvalues --- 0.00858 0.01079 0.01492 0.01625 0.01646 Eigenvalues --- 0.01803 0.01989 0.02096 0.02232 0.02318 Eigenvalues --- 0.02562 0.02862 0.03016 0.03261 0.03568 Eigenvalues --- 0.03687 0.04513 0.06596 0.07903 0.10311 Eigenvalues --- 0.10460 0.10920 0.11042 0.11050 0.11595 Eigenvalues --- 0.14782 0.14901 0.15921 0.22742 0.23407 Eigenvalues --- 0.25936 0.26185 0.26926 0.27078 0.27517 Eigenvalues --- 0.27982 0.30492 0.35869 0.38868 0.42668 Eigenvalues --- 0.49771 0.52318 0.56074 0.59906 0.63847 Eigenvalues --- 0.70445 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D29 D19 1 -0.53257 -0.52119 -0.29521 0.29331 -0.24455 D32 R21 R22 A29 R7 1 0.24366 -0.11770 -0.11319 0.10689 0.09623 RFO step: Lambda0=7.309805730D-08 Lambda=-1.65362626D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030131 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56040 0.00002 0.00000 0.00001 0.00001 2.56041 R2 2.73632 -0.00003 0.00000 -0.00002 -0.00002 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75389 -0.00002 0.00000 0.00002 0.00002 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75876 -0.00005 0.00000 -0.00005 -0.00005 2.75871 R7 2.59706 0.00007 0.00000 -0.00003 -0.00003 2.59703 R8 2.75398 -0.00003 0.00000 -0.00007 -0.00007 2.75391 R9 2.59688 0.00011 0.00000 0.00014 0.00014 2.59702 R10 2.56039 0.00002 0.00000 0.00003 0.00003 2.56041 R11 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47297 0.00000 0.00000 0.00177 0.00177 4.47474 R15 2.05209 0.00000 0.00000 -0.00005 -0.00005 2.05204 R16 2.04841 0.00002 0.00000 0.00006 0.00006 2.04847 R17 4.47504 -0.00001 0.00000 -0.00004 -0.00004 4.47500 R18 2.05201 0.00000 0.00000 0.00002 0.00002 2.05203 R19 2.69420 0.00001 0.00000 0.00001 0.00001 2.69421 R20 2.69084 0.00002 0.00000 0.00001 0.00001 2.69084 R21 4.68523 0.00000 0.00000 0.00005 0.00005 4.68528 R22 4.68445 0.00000 0.00000 0.00079 0.00079 4.68524 A1 2.10476 -0.00001 0.00000 0.00001 0.00001 2.10477 A2 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A3 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00001 0.00001 2.11904 A5 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A6 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05914 0.00000 0.00000 -0.00005 -0.00005 2.05910 A8 2.11857 0.00000 0.00000 -0.00006 -0.00006 2.11851 A9 2.09099 0.00000 0.00000 0.00016 0.00016 2.09115 A10 2.05903 0.00001 0.00000 0.00006 0.00006 2.05909 A11 2.09119 -0.00002 0.00000 -0.00004 -0.00004 2.09115 A12 2.11850 0.00000 0.00000 0.00001 0.00001 2.11851 A13 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A14 2.04450 0.00000 0.00000 0.00003 0.00003 2.04452 A15 2.11950 0.00000 0.00000 -0.00002 -0.00002 2.11949 A16 2.10479 -0.00001 0.00000 -0.00002 -0.00002 2.10477 A17 2.05566 0.00000 0.00000 0.00002 0.00002 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11524 -0.00001 0.00000 -0.00002 -0.00002 2.11521 A20 1.59465 0.00001 0.00000 -0.00024 -0.00024 1.59442 A21 2.16675 0.00000 0.00000 0.00014 0.00014 2.16689 A22 1.97755 0.00000 0.00000 0.00029 0.00029 1.97784 A23 1.95089 0.00000 0.00000 0.00002 0.00002 1.95092 A24 2.11535 -0.00001 0.00000 -0.00014 -0.00014 2.11521 A25 1.59409 0.00001 0.00000 0.00028 0.00028 1.59438 A26 2.16706 -0.00001 0.00000 -0.00016 -0.00016 2.16690 A27 1.97748 0.00002 0.00000 0.00047 0.00047 1.97795 A28 1.95089 0.00001 0.00000 0.00003 0.00003 1.95092 A29 1.27920 0.00000 0.00000 -0.00021 -0.00021 1.27899 A30 1.86948 0.00000 0.00000 -0.00010 -0.00010 1.86938 A31 1.98247 0.00000 0.00000 -0.00008 -0.00008 1.98239 A32 1.18686 0.00000 0.00000 -0.00024 -0.00024 1.18662 A33 1.86947 0.00000 0.00000 -0.00008 -0.00008 1.86939 A34 1.98215 0.00001 0.00000 0.00032 0.00032 1.98246 A35 1.18670 0.00000 0.00000 -0.00009 -0.00009 1.18661 A36 2.24416 -0.00001 0.00000 0.00004 0.00004 2.24420 A37 1.47373 0.00000 0.00000 -0.00008 -0.00008 1.47364 A38 1.47369 0.00000 0.00000 -0.00006 -0.00006 1.47363 A39 2.43097 0.00001 0.00000 0.00033 0.00033 2.43129 A40 2.43145 0.00000 0.00000 -0.00022 -0.00022 2.43123 A41 0.91253 0.00000 0.00000 -0.00010 -0.00010 0.91243 D1 -0.02602 0.00000 0.00000 0.00001 0.00001 -0.02600 D2 3.13348 0.00000 0.00000 0.00001 0.00001 3.13348 D3 3.12067 0.00000 0.00000 0.00001 0.00001 3.12068 D4 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D5 0.00009 0.00000 0.00000 -0.00010 -0.00010 -0.00001 D6 -3.13661 0.00000 0.00000 -0.00009 -0.00009 -3.13670 D7 3.13678 0.00000 0.00000 -0.00009 -0.00009 3.13669 D8 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00001 D9 0.02519 0.00000 0.00000 0.00017 0.00017 0.02536 D10 2.98431 0.00000 0.00000 0.00055 0.00055 2.98486 D11 -3.13357 0.00000 0.00000 0.00018 0.00018 -3.13339 D12 -0.17445 0.00000 0.00000 0.00056 0.00056 -0.17389 D13 0.00025 0.00000 0.00000 -0.00027 -0.00027 -0.00003 D14 2.96251 0.00000 0.00000 -0.00009 -0.00009 2.96242 D15 -2.96186 0.00000 0.00000 -0.00062 -0.00062 -2.96248 D16 0.00041 0.00000 0.00000 -0.00044 -0.00044 -0.00003 D17 -0.09459 0.00000 0.00000 -0.00005 -0.00005 -0.09463 D18 -2.16271 -0.00001 0.00000 -0.00022 -0.00022 -2.16293 D19 2.68364 -0.00001 0.00000 0.00043 0.00043 2.68407 D20 2.86126 0.00000 0.00000 0.00032 0.00032 2.86157 D21 0.79313 -0.00001 0.00000 0.00014 0.00014 0.79327 D22 -0.64370 -0.00001 0.00000 0.00080 0.00080 -0.64290 D23 -0.02553 0.00000 0.00000 0.00020 0.00020 -0.02532 D24 3.13327 0.00000 0.00000 0.00015 0.00015 3.13342 D25 -2.98484 0.00000 0.00000 0.00002 0.00002 -2.98482 D26 0.17396 0.00000 0.00000 -0.00003 -0.00003 0.17393 D27 -2.86084 -0.00002 0.00000 -0.00074 -0.00074 -2.86158 D28 -0.79316 0.00001 0.00000 -0.00002 -0.00002 -0.79318 D29 0.64261 0.00002 0.00000 0.00024 0.00024 0.64285 D30 0.09517 -0.00002 0.00000 -0.00055 -0.00055 0.09462 D31 2.16285 0.00001 0.00000 0.00018 0.00018 2.16303 D32 -2.68456 0.00003 0.00000 0.00043 0.00043 -2.68413 D33 0.02602 0.00000 0.00000 -0.00002 -0.00002 0.02600 D34 -3.12066 0.00000 0.00000 -0.00002 -0.00002 -3.12068 D35 -3.13352 0.00000 0.00000 0.00004 0.00004 -3.13349 D36 0.00299 0.00000 0.00000 0.00003 0.00003 0.00302 D37 -0.87973 0.00000 0.00000 0.00000 0.00000 -0.87973 D38 -2.68162 0.00000 0.00000 0.00011 0.00011 -2.68151 D39 1.02152 0.00000 0.00000 0.00029 0.00029 1.02181 D40 -1.34676 0.00000 0.00000 -0.00004 -0.00004 -1.34680 D41 -3.06239 0.00000 0.00000 0.00006 0.00006 -3.06233 D42 1.41891 0.00000 0.00000 0.00017 0.00017 1.41908 D43 -1.16113 0.00001 0.00000 0.00035 0.00035 -1.16079 D44 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 D45 0.87981 0.00000 0.00000 -0.00009 -0.00009 0.87973 D46 2.68172 0.00000 0.00000 -0.00023 -0.00023 2.68149 D47 -1.02186 0.00000 0.00000 0.00013 0.00013 -1.02172 D48 1.34696 0.00000 0.00000 -0.00017 -0.00017 1.34680 D49 3.06228 0.00000 0.00000 0.00006 0.00006 3.06233 D50 -1.41901 0.00000 0.00000 -0.00008 -0.00008 -1.41909 D51 1.16061 0.00000 0.00000 0.00028 0.00028 1.16089 D52 -2.75376 0.00000 0.00000 -0.00002 -0.00002 -2.75378 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001549 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-4.613232D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4599 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3742 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,10) 1.084 -DE/DX = 0.0 ! ! R14 R(10,15) 2.367 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0859 -DE/DX = 0.0 ! ! R16 R(11,14) 1.084 -DE/DX = 0.0 ! ! R17 R(11,15) 2.3681 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! R21 R(15,18) 2.4793 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4789 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5938 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6241 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7814 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4118 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4381 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.1426 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9802 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.3852 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.8047 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9738 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8166 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3813 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4129 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.141 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4386 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5953 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.7806 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.6235 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.1941 -DE/DX = 0.0 ! ! A20 A(3,10,15) 91.367 -DE/DX = 0.0 ! ! A21 A(3,10,19) 124.1457 -DE/DX = 0.0 ! ! A22 A(7,10,15) 113.3053 -DE/DX = 0.0 ! ! A23 A(7,10,19) 111.778 -DE/DX = 0.0 ! ! A24 A(4,11,14) 121.2009 -DE/DX = 0.0 ! ! A25 A(4,11,15) 91.3348 -DE/DX = 0.0 ! ! A26 A(4,11,18) 124.1636 -DE/DX = 0.0 ! ! A27 A(14,11,15) 113.301 -DE/DX = 0.0 ! ! A28 A(14,11,18) 111.7779 -DE/DX = 0.0 ! ! A29 A(10,15,11) 73.2929 -DE/DX = 0.0 ! ! A30 A(10,15,16) 107.1134 -DE/DX = 0.0 ! ! A31 A(10,15,17) 113.5874 -DE/DX = 0.0 ! ! A32 A(10,15,18) 68.0022 -DE/DX = 0.0 ! ! A33 A(11,15,16) 107.1127 -DE/DX = 0.0 ! ! A34 A(11,15,17) 113.5686 -DE/DX = 0.0 ! ! A35 A(11,15,19) 67.9928 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5809 -DE/DX = 0.0 ! ! A37 A(16,15,18) 84.4382 -DE/DX = 0.0 ! ! A38 A(16,15,19) 84.4361 -DE/DX = 0.0 ! ! A39 A(17,15,18) 139.2841 -DE/DX = 0.0 ! ! A40 A(17,15,19) 139.3116 -DE/DX = 0.0 ! ! A41 A(18,15,19) 52.2839 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4907 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.5349 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8013 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1731 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0052 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7146 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7242 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0045 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.4432 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 170.9882 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5401 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -9.9951 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0142 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 169.7396 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -169.7018 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0236 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -5.4195 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -123.9143 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 153.7612 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 163.938 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 45.4432 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) -36.8813 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.4626 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.5232 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -171.0188 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 9.9669 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -163.9143 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -45.4449 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 36.8188 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 5.4527 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 123.9222 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -153.8141 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4906 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -178.8006 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.5375 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1712 -DE/DX = 0.0 ! ! D37 D(3,10,15,11) -50.4049 -DE/DX = 0.0 ! ! D38 D(3,10,15,16) -153.6453 -DE/DX = 0.0 ! ! D39 D(3,10,15,17) 58.5289 -DE/DX = 0.0 ! ! D40 D(3,10,15,18) -77.1636 -DE/DX = 0.0 ! ! D41 D(7,10,15,11) -175.4619 -DE/DX = 0.0 ! ! D42 D(7,10,15,16) 81.2977 -DE/DX = 0.0 ! ! D43 D(7,10,15,17) -66.5281 -DE/DX = 0.0 ! ! D44 D(7,10,15,18) 157.7794 -DE/DX = 0.0 ! ! D45 D(4,11,15,10) 50.4096 -DE/DX = 0.0 ! ! D46 D(4,11,15,16) 153.651 -DE/DX = 0.0 ! ! D47 D(4,11,15,17) -58.548 -DE/DX = 0.0 ! ! D48 D(4,11,15,19) 77.1753 -DE/DX = 0.0 ! ! D49 D(14,11,15,10) 175.4555 -DE/DX = 0.0 ! ! D50 D(14,11,15,16) -81.3031 -DE/DX = 0.0 ! ! D51 D(14,11,15,17) 66.4978 -DE/DX = 0.0 ! ! D52 D(14,11,15,19) -157.7788 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845278 -0.757685 0.422292 2 6 0 -1.788333 -1.420720 -0.105936 3 6 0 -0.649287 -0.707780 -0.669852 4 6 0 -0.662338 0.751237 -0.621632 5 6 0 -1.813567 1.404791 -0.012216 6 6 0 -2.858167 0.689457 0.470335 7 1 0 0.624216 -2.427153 -0.839936 8 1 0 -3.707186 -1.286940 0.827364 9 1 0 -1.760875 -2.509660 -0.142260 10 6 0 0.498029 -1.368850 -1.037773 11 6 0 0.472408 1.455760 -0.944825 12 1 0 -1.805545 2.494059 0.023742 13 1 0 -3.729092 1.175250 0.909178 14 1 0 0.579940 2.500653 -0.677188 15 16 0 1.811041 0.009814 0.368624 16 8 0 3.125776 0.039712 -0.182036 17 8 0 1.422616 -0.038622 1.737694 18 1 0 1.167340 1.166797 -1.727576 19 1 0 1.186804 -1.016498 -1.799780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354906 0.000000 3 C 2.453088 1.457296 0.000000 4 C 2.851640 2.500241 1.459872 0.000000 5 C 2.435062 2.827178 2.500198 1.457343 0.000000 6 C 1.447997 2.435052 2.851569 2.453135 1.354898 7 H 4.051880 2.715154 2.146388 3.435846 4.616460 8 H 1.089532 2.137976 3.453669 3.940160 3.396485 9 H 2.136367 1.089892 2.181915 3.474195 3.916965 10 C 3.699055 2.469506 1.374304 2.452426 3.753442 11 C 4.216086 3.753508 2.452492 1.374210 2.469420 12 H 3.437110 3.916964 3.474159 2.181939 1.089891 13 H 2.180465 3.396478 3.940094 3.453716 2.137965 14 H 4.853632 4.616515 3.435854 2.146345 2.715138 15 S 4.719453 3.902196 2.765246 2.765486 3.902407 16 O 6.054298 5.127096 3.879150 3.879344 5.127317 17 O 4.523522 3.952134 3.246048 3.246125 3.952026 18 H 4.942334 4.249820 2.816550 2.177963 3.447449 19 H 4.611103 3.447310 2.177906 2.816424 4.249735 6 7 8 9 10 6 C 0.000000 7 H 4.853561 0.000000 8 H 2.180470 4.779228 0.000000 9 H 3.437102 2.486407 2.494663 0.000000 10 C 4.216048 1.084006 4.601009 2.684407 0.000000 11 C 3.699003 3.887295 5.303967 4.621279 2.826255 12 H 2.136363 5.555898 4.307900 5.006671 4.621183 13 H 1.089537 5.915066 2.463647 4.307896 5.303925 14 H 4.051891 4.930691 5.915149 5.555970 3.887130 15 S 4.719508 2.967824 5.687077 4.400834 2.366995 16 O 6.054364 3.574360 7.033368 5.511827 3.101835 17 O 4.523428 3.603706 5.357413 4.446895 3.213655 18 H 4.611222 3.741572 6.025741 4.960243 2.711699 19 H 4.942215 1.796595 5.561130 3.696718 1.085918 11 12 13 14 15 11 C 0.000000 12 H 2.684260 0.000000 13 H 4.600937 2.494652 0.000000 14 H 1.083972 2.486339 4.779227 0.000000 15 S 2.368089 4.401149 5.687136 2.968772 0.000000 16 O 3.102806 5.512176 7.033449 3.575288 1.425709 17 O 3.214340 4.446699 5.357241 3.604119 1.423929 18 H 1.085878 3.696861 5.561259 1.796532 2.479317 19 H 2.711710 4.960181 6.025633 3.741503 2.478903 16 17 18 19 16 O 0.000000 17 O 2.567538 0.000000 18 H 2.737606 3.677812 0.000000 19 H 2.737204 3.677712 2.184575 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852556 -0.724285 0.446167 2 6 0 -1.801319 -1.413663 -0.059235 3 6 0 -0.655780 -0.729765 -0.645525 4 6 0 -0.655923 0.730107 -0.645347 5 6 0 -1.801557 1.413515 -0.058554 6 6 0 -2.852642 0.723712 0.446559 7 1 0 0.602508 -2.464996 -0.758072 8 1 0 -3.719278 -1.232282 0.867845 9 1 0 -1.783495 -2.503409 -0.059691 10 6 0 0.485779 -1.412703 -0.990710 11 6 0 0.485145 1.413552 -0.990771 12 1 0 -1.783899 2.503263 -0.058451 13 1 0 -3.719403 1.231365 0.868584 14 1 0 0.601826 2.465695 -0.757585 15 16 0 1.810401 -0.000166 0.370460 16 8 0 3.125564 -0.000031 -0.179986 17 8 0 1.421024 -0.000086 1.740116 18 1 0 1.177798 1.092853 -1.763114 19 1 0 1.177948 -1.091722 -1.763427 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054356 0.7012794 0.6547694 ********************************************************************** 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 -- -1.17911 -1.10952 -1.09179 -1.03169 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85898 -0.78217 -0.73674 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55498 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52194 -0.51226 Alpha occ. eigenvalues -- -0.48190 -0.46679 -0.44361 -0.43516 -0.43167 Alpha occ. eigenvalues -- -0.41522 -0.39889 -0.32949 -0.32939 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02780 0.04677 Alpha virt. eigenvalues -- 0.08206 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20190 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21511 0.21532 0.22060 0.28953 0.29292 Alpha virt. eigenvalues -- 0.30122 0.30209 0.33741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125515 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172151 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948882 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948769 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172156 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125520 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834102 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849776 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844519 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.412721 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412708 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844515 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849774 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834101 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659198 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672996 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.644016 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824300 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824280 Mulliken charges: 1 1 C -0.125515 2 C -0.172151 3 C 0.051118 4 C 0.051231 5 C -0.172156 6 C -0.125520 7 H 0.165898 8 H 0.150224 9 H 0.155481 10 C -0.412721 11 C -0.412708 12 H 0.155485 13 H 0.150226 14 H 0.165899 15 S 1.340802 16 O -0.672996 17 O -0.644016 18 H 0.175700 19 H 0.175720 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024709 2 C -0.016671 3 C 0.051118 4 C 0.051231 5 C -0.016672 6 C 0.024705 10 C -0.071103 11 C -0.071108 15 S 1.340802 16 O -0.672996 17 O -0.644016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2199 Y= -0.0009 Z= -1.9530 Tot= 3.7659 N-N= 3.377249747716D+02 E-N=-6.035481906363D+02 KE=-3.434163841551D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RPM6|ZDO|C8H8O2S1|YRT13|19-Oct-2017 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-2.8452775993,-0.7576852793,0.422291986 8|C,-1.7883331496,-1.4207202566,-0.1059357871|C,-0.6492869364,-0.70778 016,-0.6698516153|C,-0.6623375405,0.7512369701,-0.6216315321|C,-1.8135 668163,1.4047912217,-0.0122162751|C,-2.8581665787,0.689456701,0.470335 1755|H,0.6242163329,-2.4271529737,-0.8399363397|H,-3.7071861487,-1.286 9403098,0.8273644524|H,-1.7608752869,-2.5096602789,-0.1422599552|C,0.4 980289033,-1.3688496767,-1.0377728339|C,0.4724075545,1.4557601032,-0.9 448253206|H,-1.8055448204,2.4940590583,0.0237415344|H,-3.7290923554,1. 1752502458,0.9091783899|H,0.5799401435,2.5006529375,-0.6771875332|S,1. 811041178,0.0098143331,0.3686237091|O,3.1257755351,0.0397116463,-0.182 0357313|O,1.4226162976,-0.038622431,1.7376937624|H,1.1673401007,1.1667 968599,-1.7275762786|H,1.1868041866,-1.016497711,-1.7997798083||Versio n=EM64W-G09RevD.01|State=1-A|HF=0.0040018|RMSD=5.138e-009|RMSF=3.619e- 005|Dipole=-1.2672757,0.0137217,-0.7674613|PG=C01 [X(C8H8O2S1)]||@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 16:18:53 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_Cheletropic_TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8452775993,-0.7576852793,0.4222919868 C,0,-1.7883331496,-1.4207202566,-0.1059357871 C,0,-0.6492869364,-0.70778016,-0.6698516153 C,0,-0.6623375405,0.7512369701,-0.6216315321 C,0,-1.8135668163,1.4047912217,-0.0122162751 C,0,-2.8581665787,0.689456701,0.4703351755 H,0,0.6242163329,-2.4271529737,-0.8399363397 H,0,-3.7071861487,-1.2869403098,0.8273644524 H,0,-1.7608752869,-2.5096602789,-0.1422599552 C,0,0.4980289033,-1.3688496767,-1.0377728339 C,0,0.4724075545,1.4557601032,-0.9448253206 H,0,-1.8055448204,2.4940590583,0.0237415344 H,0,-3.7290923554,1.1752502458,0.9091783899 H,0,0.5799401435,2.5006529375,-0.6771875332 S,0,1.811041178,0.0098143331,0.3686237091 O,0,3.1257755351,0.0397116463,-0.1820357313 O,0,1.4226162976,-0.038622431,1.7376937624 H,0,1.1673401007,1.1667968599,-1.7275762786 H,0,1.1868041866,-1.016497711,-1.7997798083 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4599 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3742 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.084 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.367 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(11,15) 2.3681 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! R21 R(15,18) 2.4793 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.4789 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5938 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6241 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7814 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4118 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4381 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.1426 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9802 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.3852 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.8047 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9738 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.8166 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3813 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4129 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.141 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4386 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5953 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7806 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.6235 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.1941 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 91.367 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 124.1457 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 113.3053 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 111.778 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 121.2009 calculate D2E/DX2 analytically ! ! A25 A(4,11,15) 91.3348 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 124.1636 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 113.301 calculate D2E/DX2 analytically ! ! A28 A(14,11,18) 111.7779 calculate D2E/DX2 analytically ! ! A29 A(10,15,11) 73.2929 calculate D2E/DX2 analytically ! ! A30 A(10,15,16) 107.1134 calculate D2E/DX2 analytically ! ! A31 A(10,15,17) 113.5874 calculate D2E/DX2 analytically ! ! A32 A(10,15,18) 68.0022 calculate D2E/DX2 analytically ! ! A33 A(11,15,16) 107.1127 calculate D2E/DX2 analytically ! ! A34 A(11,15,17) 113.5686 calculate D2E/DX2 analytically ! ! A35 A(11,15,19) 67.9928 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5809 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 84.4382 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 84.4361 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 139.2841 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 139.3116 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 52.2839 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.4907 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.5349 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8013 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1731 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0052 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7146 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7242 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0045 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.4432 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 170.9882 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.5401 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -9.9951 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0142 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 169.7396 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -169.7018 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0236 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -5.4195 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -123.9143 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) 153.7612 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 163.938 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 45.4432 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) -36.8813 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.4626 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.5232 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -171.0188 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 9.9669 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -163.9143 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -45.4449 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 36.8188 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 5.4527 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 123.9222 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -153.8141 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4906 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -178.8006 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.5375 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1712 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,11) -50.4049 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,16) -153.6453 calculate D2E/DX2 analytically ! ! D39 D(3,10,15,17) 58.5289 calculate D2E/DX2 analytically ! ! D40 D(3,10,15,18) -77.1636 calculate D2E/DX2 analytically ! ! D41 D(7,10,15,11) -175.4619 calculate D2E/DX2 analytically ! ! D42 D(7,10,15,16) 81.2977 calculate D2E/DX2 analytically ! ! D43 D(7,10,15,17) -66.5281 calculate D2E/DX2 analytically ! ! D44 D(7,10,15,18) 157.7794 calculate D2E/DX2 analytically ! ! D45 D(4,11,15,10) 50.4096 calculate D2E/DX2 analytically ! ! D46 D(4,11,15,16) 153.651 calculate D2E/DX2 analytically ! ! D47 D(4,11,15,17) -58.548 calculate D2E/DX2 analytically ! ! D48 D(4,11,15,19) 77.1753 calculate D2E/DX2 analytically ! ! D49 D(14,11,15,10) 175.4555 calculate D2E/DX2 analytically ! ! D50 D(14,11,15,16) -81.3031 calculate D2E/DX2 analytically ! ! D51 D(14,11,15,17) 66.4978 calculate D2E/DX2 analytically ! ! D52 D(14,11,15,19) -157.7788 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845278 -0.757685 0.422292 2 6 0 -1.788333 -1.420720 -0.105936 3 6 0 -0.649287 -0.707780 -0.669852 4 6 0 -0.662338 0.751237 -0.621632 5 6 0 -1.813567 1.404791 -0.012216 6 6 0 -2.858167 0.689457 0.470335 7 1 0 0.624216 -2.427153 -0.839936 8 1 0 -3.707186 -1.286940 0.827364 9 1 0 -1.760875 -2.509660 -0.142260 10 6 0 0.498029 -1.368850 -1.037773 11 6 0 0.472408 1.455760 -0.944825 12 1 0 -1.805545 2.494059 0.023742 13 1 0 -3.729092 1.175250 0.909178 14 1 0 0.579940 2.500653 -0.677188 15 16 0 1.811041 0.009814 0.368624 16 8 0 3.125776 0.039712 -0.182036 17 8 0 1.422616 -0.038622 1.737694 18 1 0 1.167340 1.166797 -1.727576 19 1 0 1.186804 -1.016498 -1.799780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354906 0.000000 3 C 2.453088 1.457296 0.000000 4 C 2.851640 2.500241 1.459872 0.000000 5 C 2.435062 2.827178 2.500198 1.457343 0.000000 6 C 1.447997 2.435052 2.851569 2.453135 1.354898 7 H 4.051880 2.715154 2.146388 3.435846 4.616460 8 H 1.089532 2.137976 3.453669 3.940160 3.396485 9 H 2.136367 1.089892 2.181915 3.474195 3.916965 10 C 3.699055 2.469506 1.374304 2.452426 3.753442 11 C 4.216086 3.753508 2.452492 1.374210 2.469420 12 H 3.437110 3.916964 3.474159 2.181939 1.089891 13 H 2.180465 3.396478 3.940094 3.453716 2.137965 14 H 4.853632 4.616515 3.435854 2.146345 2.715138 15 S 4.719453 3.902196 2.765246 2.765486 3.902407 16 O 6.054298 5.127096 3.879150 3.879344 5.127317 17 O 4.523522 3.952134 3.246048 3.246125 3.952026 18 H 4.942334 4.249820 2.816550 2.177963 3.447449 19 H 4.611103 3.447310 2.177906 2.816424 4.249735 6 7 8 9 10 6 C 0.000000 7 H 4.853561 0.000000 8 H 2.180470 4.779228 0.000000 9 H 3.437102 2.486407 2.494663 0.000000 10 C 4.216048 1.084006 4.601009 2.684407 0.000000 11 C 3.699003 3.887295 5.303967 4.621279 2.826255 12 H 2.136363 5.555898 4.307900 5.006671 4.621183 13 H 1.089537 5.915066 2.463647 4.307896 5.303925 14 H 4.051891 4.930691 5.915149 5.555970 3.887130 15 S 4.719508 2.967824 5.687077 4.400834 2.366995 16 O 6.054364 3.574360 7.033368 5.511827 3.101835 17 O 4.523428 3.603706 5.357413 4.446895 3.213655 18 H 4.611222 3.741572 6.025741 4.960243 2.711699 19 H 4.942215 1.796595 5.561130 3.696718 1.085918 11 12 13 14 15 11 C 0.000000 12 H 2.684260 0.000000 13 H 4.600937 2.494652 0.000000 14 H 1.083972 2.486339 4.779227 0.000000 15 S 2.368089 4.401149 5.687136 2.968772 0.000000 16 O 3.102806 5.512176 7.033449 3.575288 1.425709 17 O 3.214340 4.446699 5.357241 3.604119 1.423929 18 H 1.085878 3.696861 5.561259 1.796532 2.479317 19 H 2.711710 4.960181 6.025633 3.741503 2.478903 16 17 18 19 16 O 0.000000 17 O 2.567538 0.000000 18 H 2.737606 3.677812 0.000000 19 H 2.737204 3.677712 2.184575 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852556 -0.724285 0.446167 2 6 0 -1.801319 -1.413663 -0.059235 3 6 0 -0.655780 -0.729765 -0.645525 4 6 0 -0.655923 0.730107 -0.645347 5 6 0 -1.801557 1.413515 -0.058554 6 6 0 -2.852642 0.723712 0.446559 7 1 0 0.602508 -2.464996 -0.758072 8 1 0 -3.719278 -1.232282 0.867845 9 1 0 -1.783495 -2.503409 -0.059691 10 6 0 0.485779 -1.412703 -0.990710 11 6 0 0.485145 1.413552 -0.990771 12 1 0 -1.783899 2.503263 -0.058451 13 1 0 -3.719403 1.231365 0.868584 14 1 0 0.601826 2.465695 -0.757585 15 16 0 1.810401 -0.000166 0.370460 16 8 0 3.125564 -0.000031 -0.179986 17 8 0 1.421024 -0.000086 1.740116 18 1 0 1.177798 1.092853 -1.763114 19 1 0 1.177948 -1.091722 -1.763427 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054356 0.7012794 0.6547694 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7249747716 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_Cheletropic_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.400178607271E-02 A.U. after 2 cycles NFock= 1 Conv=0.56D-09 -V/T= 1.0001 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=3.33D-01 Max=4.30D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=7.52D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.51D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=6.20D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=9.00D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.32D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.41D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-07 Max=6.54D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.33D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.44D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=8.59D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.98 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 -- -1.17911 -1.10952 -1.09179 -1.03169 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85898 -0.78217 -0.73674 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55498 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52194 -0.51226 Alpha occ. eigenvalues -- -0.48190 -0.46679 -0.44361 -0.43516 -0.43167 Alpha occ. eigenvalues -- -0.41522 -0.39889 -0.32949 -0.32939 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02780 0.04677 Alpha virt. eigenvalues -- 0.08206 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20190 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21511 0.21532 0.22060 0.28953 0.29292 Alpha virt. eigenvalues -- 0.30122 0.30209 0.33741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125515 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172151 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948882 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948769 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172156 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125520 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834102 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849776 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844519 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.412721 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412708 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844515 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849774 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834101 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659198 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672996 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.644016 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824300 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824280 Mulliken charges: 1 1 C -0.125515 2 C -0.172151 3 C 0.051118 4 C 0.051231 5 C -0.172156 6 C -0.125520 7 H 0.165898 8 H 0.150224 9 H 0.155481 10 C -0.412721 11 C -0.412708 12 H 0.155485 13 H 0.150226 14 H 0.165899 15 S 1.340802 16 O -0.672996 17 O -0.644016 18 H 0.175700 19 H 0.175720 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024709 2 C -0.016671 3 C 0.051118 4 C 0.051231 5 C -0.016672 6 C 0.024705 10 C -0.071103 11 C -0.071108 15 S 1.340802 16 O -0.672996 17 O -0.644016 APT charges: 1 1 C -0.161672 2 C -0.166340 3 C -0.082468 4 C -0.081974 5 C -0.166413 6 C -0.161584 7 H 0.220265 8 H 0.190470 9 H 0.178991 10 C -0.264188 11 C -0.264337 12 H 0.179007 13 H 0.190455 14 H 0.220222 15 S 1.671798 16 O -0.956203 17 O -0.792501 18 H 0.123212 19 H 0.123201 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028798 2 C 0.012651 3 C -0.082468 4 C -0.081974 5 C 0.012594 6 C 0.028871 10 C 0.079278 11 C 0.079098 15 S 1.671798 16 O -0.956203 17 O -0.792501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2199 Y= -0.0009 Z= -1.9530 Tot= 3.7659 N-N= 3.377249747716D+02 E-N=-6.035481906353D+02 KE=-3.434163841629D+01 Exact polarizability: 160.809 -0.025 107.356 -19.721 -0.017 61.767 Approx polarizability: 131.097 0.006 83.345 -27.249 -0.002 56.603 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 --- -487.4977 -2.4609 -1.2298 -0.2947 -0.0181 0.4909 Low frequencies --- 1.6772 73.6430 77.8566 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2122698 77.5896894 29.4720797 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 -- -487.4977 73.6430 77.8566 Red. masses -- 5.9741 7.6304 6.2172 Frc consts -- 0.8365 0.0244 0.0222 IR Inten -- 10.3110 3.4704 1.5828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.19 0.00 0.21 0.07 0.04 0.13 2 6 0.02 0.01 -0.03 0.10 0.00 0.02 0.11 0.05 0.21 3 6 -0.04 0.05 0.04 0.03 0.00 -0.11 0.03 0.04 0.06 4 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 -0.03 0.04 -0.06 5 6 0.02 -0.01 -0.03 0.10 0.00 0.02 -0.11 0.05 -0.21 6 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 -0.06 0.04 -0.12 7 1 0.27 0.20 0.38 0.04 0.01 -0.17 0.10 0.08 0.10 8 1 0.01 -0.01 -0.01 0.26 0.00 0.35 0.12 0.04 0.24 9 1 0.02 0.02 -0.02 0.08 0.00 -0.01 0.20 0.05 0.39 10 6 0.23 0.16 0.24 0.03 0.01 -0.15 0.05 0.07 0.05 11 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 -0.05 0.07 -0.05 12 1 0.02 -0.02 -0.02 0.09 0.00 0.00 -0.20 0.05 -0.39 13 1 0.01 0.01 -0.01 0.26 0.00 0.35 -0.12 0.04 -0.24 14 1 0.27 -0.20 0.38 0.05 -0.01 -0.17 -0.10 0.08 -0.10 15 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 -0.03 0.00 16 8 -0.04 0.00 0.03 0.02 0.00 0.25 0.00 0.16 0.00 17 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 18 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 0.04 0.04 0.04 19 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 -0.04 0.04 -0.05 4 5 6 A A A Frequencies -- 98.0613 150.0142 165.4320 Red. masses -- 6.5135 10.1412 4.0962 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.5057 4.9997 16.4667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 -0.06 -0.18 0.00 -0.10 0.04 0.01 0.10 2 6 -0.15 -0.01 -0.08 -0.07 0.00 0.12 0.03 0.00 0.11 3 6 -0.05 -0.10 -0.01 -0.04 0.00 0.17 -0.03 -0.02 -0.05 4 6 0.05 -0.10 0.01 -0.04 0.00 0.17 0.03 -0.02 0.05 5 6 0.15 -0.01 0.08 -0.07 0.00 0.12 -0.03 0.00 -0.11 6 6 0.09 0.08 0.06 -0.18 0.00 -0.10 -0.04 0.01 -0.10 7 1 -0.17 -0.18 0.07 -0.06 0.00 0.03 -0.14 -0.08 -0.40 8 1 -0.16 0.14 -0.13 -0.25 0.00 -0.25 0.10 0.02 0.25 9 1 -0.28 -0.01 -0.17 -0.03 0.00 0.21 0.08 0.00 0.23 10 6 -0.09 -0.18 0.04 -0.08 0.00 0.04 -0.12 -0.05 -0.25 11 6 0.09 -0.18 -0.04 -0.08 0.00 0.04 0.12 -0.05 0.25 12 1 0.28 -0.01 0.17 -0.03 0.00 0.21 -0.08 0.00 -0.23 13 1 0.16 0.14 0.13 -0.25 0.00 -0.25 -0.10 0.02 -0.25 14 1 0.17 -0.18 -0.07 -0.06 0.00 0.03 0.14 -0.08 0.40 15 16 0.00 0.01 0.00 0.21 0.00 -0.17 0.00 -0.08 0.00 16 8 0.00 0.45 0.00 0.38 0.00 0.25 0.00 0.11 0.00 17 8 0.00 -0.12 0.00 -0.17 0.00 -0.27 0.00 0.15 0.00 18 1 0.01 -0.22 -0.10 -0.17 0.00 -0.03 0.11 0.07 0.19 19 1 -0.01 -0.22 0.10 -0.17 0.00 -0.03 -0.11 0.07 -0.18 7 8 9 A A A Frequencies -- 227.6667 241.5967 287.6795 Red. masses -- 5.2902 13.2350 3.8450 Frc consts -- 0.1616 0.4552 0.1875 IR Inten -- 5.2483 83.9631 24.8867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 0.03 0.00 0.05 2 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 -0.04 0.01 -0.11 3 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 0.03 -0.01 -0.01 4 6 0.13 0.01 0.15 0.04 -0.11 0.03 0.03 0.01 -0.01 5 6 0.14 0.01 0.18 0.06 -0.04 -0.04 -0.04 -0.01 -0.11 6 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 0.03 0.00 0.05 7 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 -0.11 -0.11 0.33 8 1 -0.09 0.00 -0.32 0.01 0.07 0.15 0.06 0.00 0.11 9 1 0.24 0.00 0.37 -0.09 -0.04 0.10 -0.12 0.01 -0.26 10 6 0.04 -0.04 -0.03 -0.15 -0.15 -0.19 0.01 -0.13 0.18 11 6 0.04 0.05 -0.03 0.15 -0.15 0.19 0.01 0.13 0.18 12 1 0.24 0.00 0.37 0.09 -0.04 -0.10 -0.12 -0.01 -0.26 13 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 0.06 0.00 0.11 14 1 0.02 0.07 -0.11 0.17 -0.17 0.30 -0.11 0.11 0.33 15 16 -0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 0.02 16 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 -0.17 17 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 -0.08 18 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 0.15 0.28 0.25 19 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 0.15 -0.28 0.25 10 11 12 A A A Frequencies -- 366.2509 410.1716 442.5326 Red. masses -- 3.6336 2.5422 2.6359 Frc consts -- 0.2872 0.2520 0.3041 IR Inten -- 43.4993 0.5049 0.9915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.06 -0.09 0.09 0.07 0.07 0.14 2 6 -0.06 -0.02 -0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 3 6 -0.05 0.00 0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.07 4 6 -0.05 0.00 0.04 0.03 0.14 0.06 0.01 -0.10 0.08 5 6 -0.06 0.02 -0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 6 6 -0.03 0.00 0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.14 7 1 0.26 0.21 -0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 8 1 -0.03 0.00 0.04 0.19 -0.14 0.29 0.22 0.09 0.49 9 1 -0.10 -0.02 -0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 10 6 0.07 0.22 -0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 11 6 0.07 -0.22 -0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 12 1 -0.10 0.02 -0.13 -0.12 0.02 0.15 0.20 -0.01 0.14 13 1 -0.03 0.00 0.04 -0.19 -0.14 -0.29 -0.22 0.10 -0.49 14 1 0.27 -0.21 -0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 15 16 0.11 0.00 0.09 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.14 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.05 -0.46 -0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 19 1 -0.05 0.46 -0.06 0.06 -0.26 0.14 0.10 0.13 0.04 13 14 15 A A A Frequencies -- 449.3135 486.3598 558.3670 Red. masses -- 2.9844 4.8338 6.7787 Frc consts -- 0.3550 0.6737 1.2452 IR Inten -- 47.1388 0.3618 1.1523 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.03 0.14 0.13 -0.10 -0.25 0.02 0.12 2 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 -0.05 0.35 0.01 3 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 0.16 0.02 -0.05 4 6 0.10 0.01 0.23 -0.18 -0.02 0.09 0.16 -0.02 -0.05 5 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 -0.05 -0.35 0.01 6 6 0.04 0.00 0.03 -0.14 0.13 0.10 -0.25 -0.02 0.12 7 1 -0.06 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 8 1 -0.02 0.01 -0.06 0.17 -0.02 -0.19 -0.14 -0.20 0.05 9 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 10 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 11 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 12 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 13 1 -0.01 -0.01 -0.05 -0.17 -0.02 0.19 -0.14 0.20 0.05 14 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 15 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 19 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 16 17 18 A A A Frequencies -- 708.2565 729.5511 741.4514 Red. masses -- 3.1361 1.1333 1.0747 Frc consts -- 0.9269 0.3554 0.3481 IR Inten -- 0.0285 3.3393 0.0059 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.06 0.01 0.00 0.01 0.02 0.01 0.00 2 6 0.00 0.02 -0.04 0.02 0.01 0.02 0.01 0.00 -0.01 3 6 0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 0.02 5 6 0.00 0.02 0.04 0.02 -0.01 0.02 -0.01 0.00 0.01 6 6 -0.04 0.00 -0.06 0.01 0.00 0.01 -0.02 0.01 0.00 7 1 0.02 -0.06 -0.17 0.18 0.10 0.37 0.23 0.13 0.46 8 1 0.06 -0.03 0.07 -0.09 0.00 -0.21 0.02 -0.01 -0.01 9 1 -0.20 0.01 -0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 10 6 -0.02 -0.04 -0.03 -0.02 -0.02 -0.05 -0.02 -0.01 -0.04 11 6 0.02 -0.04 0.03 -0.02 0.02 -0.05 0.02 -0.01 0.04 12 1 0.20 0.01 0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 13 1 -0.06 -0.03 -0.07 -0.09 0.00 -0.21 -0.02 -0.01 0.00 14 1 -0.02 -0.06 0.17 0.19 -0.10 0.39 -0.22 0.12 -0.44 15 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 18 1 0.16 0.06 0.12 -0.28 0.15 -0.32 0.28 -0.17 0.33 19 1 -0.16 0.06 -0.12 -0.27 -0.15 -0.31 -0.29 -0.17 -0.35 19 20 21 A A A Frequencies -- 813.0257 820.6333 859.4821 Red. masses -- 1.2593 5.6159 2.7368 Frc consts -- 0.4904 2.2283 1.1912 IR Inten -- 74.0049 2.3835 6.3568 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.27 0.16 -0.13 0.05 0.03 -0.03 2 6 0.03 0.00 0.06 0.06 -0.22 -0.03 0.09 0.14 -0.05 3 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 -0.03 0.13 0.05 4 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 -0.03 -0.13 0.05 5 6 0.03 0.00 0.06 -0.06 -0.22 0.03 0.09 -0.14 -0.05 6 6 0.02 0.00 0.05 -0.27 0.16 0.13 0.05 -0.03 -0.03 7 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 -0.53 0.03 -0.04 8 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 0.14 -0.10 0.00 9 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 0.20 0.14 -0.09 10 6 0.00 0.03 0.02 -0.14 0.05 0.08 -0.10 0.10 0.03 11 6 0.00 -0.03 0.02 0.14 0.05 -0.08 -0.10 -0.10 0.03 12 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 0.20 -0.14 -0.09 13 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 0.14 0.10 0.00 14 1 -0.13 0.02 -0.11 0.06 0.03 0.09 -0.53 -0.03 -0.04 15 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 17 8 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 18 1 0.20 -0.04 0.20 0.22 0.25 -0.07 -0.13 0.14 -0.07 19 1 0.20 0.04 0.20 -0.22 0.25 0.07 -0.13 -0.14 -0.07 22 23 24 A A A Frequencies -- 894.3068 944.4928 955.8596 Red. masses -- 1.4649 1.5139 1.6196 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1319 5.6692 7.1919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.06 -0.04 -0.02 -0.02 -0.02 0.02 -0.04 2 6 -0.03 0.03 -0.10 -0.02 -0.06 0.05 -0.04 -0.09 0.00 3 6 0.03 0.00 0.06 0.02 0.01 0.01 0.04 0.02 0.05 4 6 -0.03 0.00 -0.06 0.02 -0.01 0.01 -0.04 0.02 -0.05 5 6 0.03 0.03 0.10 -0.02 0.06 0.05 0.04 -0.09 0.00 6 6 0.03 -0.01 0.06 -0.04 0.02 -0.02 0.02 0.02 0.03 7 1 0.11 -0.02 -0.06 -0.31 0.05 0.20 -0.33 0.06 0.21 8 1 0.16 -0.03 0.31 0.04 0.04 0.22 0.03 0.14 0.20 9 1 0.27 0.03 0.48 -0.13 -0.06 -0.15 -0.05 -0.08 0.11 10 6 -0.01 -0.03 0.01 0.05 0.07 -0.07 0.04 0.07 -0.07 11 6 0.01 -0.03 -0.01 0.05 -0.07 -0.07 -0.04 0.07 0.07 12 1 -0.27 0.03 -0.48 -0.13 0.06 -0.15 0.05 -0.08 -0.12 13 1 -0.16 -0.03 -0.31 0.04 -0.04 0.22 -0.02 0.14 -0.19 14 1 -0.11 -0.02 0.06 -0.32 -0.05 0.20 0.33 0.06 -0.21 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 18 1 0.14 0.08 0.08 0.30 0.39 0.01 -0.29 -0.39 -0.01 19 1 -0.14 0.08 -0.08 0.30 -0.39 0.01 0.30 -0.39 0.02 25 26 27 A A A Frequencies -- 956.6520 976.1859 985.6472 Red. masses -- 1.6691 2.8992 1.6946 Frc consts -- 0.9000 1.6278 0.9700 IR Inten -- 21.3934 194.8275 0.0187 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 -0.06 0.00 -0.13 2 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 0.05 0.01 0.08 3 6 0.01 0.01 0.01 -0.03 -0.02 -0.05 -0.01 0.00 -0.03 4 6 0.01 0.00 0.01 -0.03 0.02 -0.05 0.01 0.00 0.03 5 6 -0.06 0.04 -0.08 0.04 0.00 0.07 -0.05 0.01 -0.08 6 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 0.06 0.00 0.13 7 1 -0.18 -0.05 -0.07 -0.02 -0.15 -0.39 0.06 0.00 -0.02 8 1 -0.19 0.03 -0.32 0.08 0.01 0.17 0.26 -0.03 0.51 9 1 0.17 -0.03 0.43 -0.19 -0.01 -0.31 -0.15 0.01 -0.33 10 6 0.04 0.00 -0.02 0.03 -0.05 0.05 -0.01 -0.01 0.01 11 6 0.04 0.00 -0.02 0.03 0.05 0.05 0.01 -0.01 -0.01 12 1 0.17 0.03 0.43 -0.19 0.01 -0.31 0.15 0.01 0.33 13 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 -0.26 -0.03 -0.51 14 1 -0.18 0.05 -0.08 -0.02 0.15 -0.39 -0.06 0.00 0.02 15 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 16 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 17 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 18 1 -0.04 0.21 -0.16 -0.25 -0.05 -0.17 0.02 0.07 -0.03 19 1 -0.03 -0.22 -0.16 -0.25 0.05 -0.17 -0.02 0.07 0.03 28 29 30 A A A Frequencies -- 1025.1120 1049.1463 1103.4758 Red. masses -- 1.7329 1.1964 1.8021 Frc consts -- 1.0729 0.7759 1.2928 IR Inten -- 38.5401 2.1722 3.3124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.15 -0.03 2 6 -0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 0.06 0.01 3 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.04 0.01 4 6 -0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 0.04 0.01 5 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 -0.06 0.01 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.15 -0.04 7 1 -0.25 -0.14 -0.35 -0.29 -0.11 -0.32 -0.04 0.01 0.03 8 1 -0.02 0.05 0.03 -0.01 0.03 0.02 -0.02 0.31 0.01 9 1 -0.09 -0.03 -0.05 -0.03 -0.01 -0.01 -0.53 0.06 0.27 10 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 0.01 -0.01 11 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 -0.01 -0.01 12 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 -0.53 -0.06 0.27 13 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 -0.02 -0.31 0.01 14 1 -0.25 0.15 -0.36 0.29 -0.11 0.31 -0.04 -0.01 0.03 15 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.03 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 0.05 0.03 0.02 19 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 0.05 -0.03 0.02 31 32 33 A A A Frequencies -- 1165.0022 1193.3478 1223.2051 Red. masses -- 1.3490 1.0584 17.7456 Frc consts -- 1.0787 0.8880 15.6437 IR Inten -- 11.2380 1.5586 220.8524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 3 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 4 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 -0.01 0.01 5 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 8 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 9 1 0.30 -0.05 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 10 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 11 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 12 1 -0.30 -0.06 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 14 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 18 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 19 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 34 35 36 A A A Frequencies -- 1268.8004 1304.6666 1314.0747 Red. masses -- 1.3218 1.1455 1.1768 Frc consts -- 1.2538 1.1488 1.1973 IR Inten -- 0.0140 13.4281 56.0993 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.02 0.00 0.01 0.05 -0.01 2 6 -0.01 0.03 0.00 -0.04 -0.03 0.02 -0.01 0.02 0.00 3 6 -0.05 -0.08 0.03 -0.02 0.05 0.00 -0.06 -0.01 0.03 4 6 0.05 -0.08 -0.03 0.02 0.05 0.00 -0.06 0.01 0.03 5 6 0.01 0.03 0.00 0.04 -0.03 -0.02 -0.01 -0.02 0.00 6 6 0.00 0.03 0.00 0.00 0.02 0.00 0.01 -0.05 -0.01 7 1 -0.07 0.01 0.00 0.43 -0.01 -0.28 0.38 -0.01 -0.26 8 1 0.05 -0.07 -0.02 0.10 -0.20 -0.05 0.05 -0.03 -0.02 9 1 0.61 0.04 -0.29 0.00 -0.02 0.00 0.18 0.02 -0.09 10 6 0.00 0.03 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 11 6 0.00 0.03 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 12 1 -0.61 0.04 0.29 0.00 -0.02 0.00 0.18 -0.02 -0.09 13 1 -0.05 -0.07 0.02 -0.10 -0.20 0.05 0.05 0.03 -0.02 14 1 0.07 0.01 0.00 -0.43 -0.01 0.28 0.38 0.01 -0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 -0.12 0.00 -0.15 -0.39 0.02 0.19 0.45 0.00 19 1 0.05 -0.12 0.00 0.15 -0.39 -0.02 0.19 -0.45 0.00 37 38 39 A A A Frequencies -- 1354.7461 1381.9064 1449.1651 Red. masses -- 2.0051 1.9504 6.6441 Frc consts -- 2.1682 2.1945 8.2210 IR Inten -- 0.1101 1.9053 28.8943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.02 0.02 0.15 -0.01 0.03 0.17 -0.02 2 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 -0.19 -0.11 0.10 3 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 0.17 0.36 -0.08 4 6 -0.06 0.08 0.04 -0.05 0.07 0.02 0.17 -0.36 -0.08 5 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 -0.19 0.11 0.10 6 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 0.03 -0.17 -0.02 7 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 0.26 0.03 -0.10 8 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 0.22 -0.31 -0.11 9 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 -0.02 -0.04 0.00 10 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 -0.04 -0.02 0.02 11 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 -0.04 0.02 0.02 12 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 -0.02 0.04 0.00 13 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 0.22 0.31 -0.11 14 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 0.26 -0.03 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.31 0.02 -0.01 -0.21 0.01 -0.02 -0.07 0.02 19 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 -0.02 0.07 0.02 40 41 42 A A A Frequencies -- 1532.3573 1640.7545 1651.9933 Red. masses -- 7.0115 9.5787 9.8621 Frc consts -- 9.7003 15.1930 15.8576 IR Inten -- 73.5226 3.5702 2.3348 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 -0.04 -0.09 0.05 0.04 -0.28 0.32 0.14 2 6 -0.16 0.05 0.07 0.00 -0.05 -0.01 0.29 -0.21 -0.14 3 6 0.28 -0.26 -0.09 0.43 -0.17 -0.16 0.14 -0.06 -0.05 4 6 0.28 0.26 -0.09 -0.43 -0.17 0.16 0.15 0.07 -0.05 5 6 -0.16 -0.05 0.07 0.00 -0.05 0.00 0.29 0.21 -0.14 6 6 0.08 0.02 -0.04 0.08 0.05 -0.04 -0.28 -0.32 0.14 7 1 -0.09 0.12 -0.06 0.06 0.17 -0.06 0.01 0.06 -0.03 8 1 0.10 -0.08 -0.04 0.00 -0.12 0.01 -0.19 0.04 0.10 9 1 0.24 0.04 -0.09 0.09 -0.03 -0.03 0.04 -0.18 -0.01 10 6 -0.17 0.19 0.11 -0.31 0.19 0.11 -0.13 0.07 0.05 11 6 -0.17 -0.19 0.11 0.30 0.19 -0.11 -0.13 -0.08 0.05 12 1 0.24 -0.04 -0.09 -0.09 -0.03 0.03 0.04 0.18 -0.01 13 1 0.10 0.08 -0.04 0.00 -0.12 -0.01 -0.19 -0.04 0.10 14 1 -0.09 -0.12 -0.06 -0.06 0.17 0.06 0.01 -0.07 -0.03 15 16 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.24 0.21 -0.14 0.18 -0.12 -0.07 -0.08 0.04 0.04 19 1 -0.24 -0.21 -0.14 -0.18 -0.11 0.07 -0.08 -0.04 0.04 43 44 45 A A A Frequencies -- 1729.3195 2698.7412 2702.1451 Red. masses -- 9.5876 1.0940 1.0952 Frc consts -- 16.8932 4.6943 4.7117 IR Inten -- 0.4884 17.2053 90.1617 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 0.00 0.07 -0.37 0.07 -0.07 0.38 -0.07 8 1 0.03 0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 9 1 0.08 0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 10 6 -0.02 0.02 0.01 0.03 0.04 -0.04 -0.03 -0.04 0.04 11 6 0.02 0.02 -0.01 -0.03 0.04 0.04 -0.03 0.04 0.04 12 1 -0.08 0.17 0.03 0.00 0.03 0.00 0.00 0.03 0.00 13 1 -0.03 0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 14 1 -0.01 0.02 0.00 -0.07 -0.36 -0.06 -0.07 -0.39 -0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.02 0.39 -0.15 -0.42 0.39 -0.14 -0.42 19 1 -0.01 0.00 -0.02 -0.40 -0.15 0.43 0.38 0.14 -0.41 46 47 48 A A A Frequencies -- 2744.0346 2748.4196 2753.7144 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7878 IR Inten -- 43.4264 53.1858 59.5706 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 2 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 6 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 7 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 8 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 14 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.08 19 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 49 50 51 A A A Frequencies -- 2761.0607 2761.6642 2770.6244 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7406 4.8336 4.7838 IR Inten -- 420.2439 249.3134 21.3000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.04 -0.02 0.02 -0.01 -0.01 0.01 2 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 6 6 0.01 -0.01 0.00 -0.04 0.02 0.02 -0.01 0.01 0.01 7 1 -0.07 0.57 -0.13 0.02 -0.20 0.05 -0.06 0.51 -0.12 8 1 0.08 0.05 -0.04 0.43 0.25 -0.21 0.16 0.09 -0.08 9 1 0.00 0.14 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 6 0.03 -0.04 -0.01 -0.01 0.01 0.01 0.02 -0.03 -0.01 11 6 -0.02 -0.03 0.01 -0.01 -0.02 0.01 0.02 0.03 -0.01 12 1 0.00 0.16 0.00 -0.01 -0.35 0.00 0.00 -0.20 0.00 13 1 -0.12 0.07 0.06 0.42 -0.24 -0.21 0.16 -0.09 -0.08 14 1 0.07 0.54 0.12 0.03 0.25 0.06 -0.07 -0.52 -0.12 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.22 -0.11 -0.25 0.12 -0.06 -0.13 -0.23 0.11 0.26 19 1 -0.23 -0.12 0.26 0.10 0.05 -0.11 -0.23 -0.11 0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.924802573.498112756.30050 X 0.99977 0.00001 -0.02126 Y -0.00001 1.00000 0.00004 Z 0.02126 -0.00004 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09625 0.03366 0.03142 Rotational constants (GHZ): 2.00544 0.70128 0.65477 1 imaginary frequencies ignored. Zero-point vibrational energy 345409.5 (Joules/Mol) 82.55486 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.96 112.02 141.09 215.84 238.02 (Kelvin) 327.56 347.60 413.91 526.95 590.14 636.70 646.46 699.76 803.36 1019.02 1049.66 1066.78 1169.76 1180.71 1236.60 1286.71 1358.91 1375.27 1376.41 1404.51 1418.12 1474.91 1509.49 1587.65 1676.18 1716.96 1759.92 1825.52 1877.12 1890.66 1949.18 1988.25 2085.02 2204.72 2360.68 2376.85 2488.10 3882.88 3887.78 3948.05 3954.36 3961.98 3972.55 3973.41 3986.31 Zero-point correction= 0.131560 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095065 Sum of electronic and zero-point Energies= 0.135561 Sum of electronic and thermal Energies= 0.146001 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099067 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.332 100.768 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.235 Vibrational 87.328 32.371 29.268 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.944 Vibration 3 0.604 1.951 3.492 Vibration 4 0.618 1.903 2.672 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.897 Vibration 7 0.658 1.777 1.791 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.095 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.187624D-43 -43.726711 -100.684472 Total V=0 0.611437D+17 16.786352 38.652003 Vib (Bot) 0.242326D-57 -57.615600 -132.664821 Vib (Bot) 1 0.279916D+01 0.447028 1.029319 Vib (Bot) 2 0.264603D+01 0.422595 0.973061 Vib (Bot) 3 0.209363D+01 0.320900 0.738898 Vib (Bot) 4 0.135166D+01 0.130867 0.301333 Vib (Bot) 5 0.121997D+01 0.086350 0.198829 Vib (Bot) 6 0.865996D+00 -0.062484 -0.143875 Vib (Bot) 7 0.811012D+00 -0.090973 -0.209473 Vib (Bot) 8 0.665583D+00 -0.176798 -0.407092 Vib (Bot) 9 0.498356D+00 -0.302460 -0.696440 Vib (Bot) 10 0.431282D+00 -0.365239 -0.840994 Vib (Bot) 11 0.389852D+00 -0.409100 -0.941988 Vib (Bot) 12 0.381878D+00 -0.418076 -0.962655 Vib (Bot) 13 0.341993D+00 -0.465982 -1.072964 Vib (Bot) 14 0.278794D+00 -0.554716 -1.277281 Vib (V=0) 0.789701D+03 2.897463 6.671655 Vib (V=0) 1 0.334347D+01 0.524197 1.207008 Vib (V=0) 2 0.319286D+01 0.504180 1.160917 Vib (V=0) 3 0.265251D+01 0.423656 0.975505 Vib (V=0) 4 0.194117D+01 0.288065 0.663293 Vib (V=0) 5 0.181846D+01 0.259704 0.597990 Vib (V=0) 6 0.149997D+01 0.176084 0.405448 Vib (V=0) 7 0.145275D+01 0.162192 0.373461 Vib (V=0) 8 0.133247D+01 0.124656 0.287032 Vib (V=0) 9 0.120595D+01 0.081328 0.187264 Vib (V=0) 10 0.116031D+01 0.064573 0.148684 Vib (V=0) 11 0.113402D+01 0.054622 0.125771 Vib (V=0) 12 0.112915D+01 0.052752 0.121466 Vib (V=0) 13 0.110577D+01 0.043666 0.100544 Vib (V=0) 14 0.107247D+01 0.030387 0.069968 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904430D+06 5.956375 13.715060 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013533 0.000030424 0.000006985 2 6 0.000027647 0.000002876 -0.000020251 3 6 -0.000070964 0.000065301 0.000027835 4 6 -0.000131608 -0.000078475 0.000031031 5 6 0.000034014 -0.000002503 -0.000032658 6 6 -0.000017101 -0.000030775 0.000006842 7 1 -0.000006126 -0.000005192 -0.000002579 8 1 0.000000244 0.000000070 0.000000415 9 1 0.000000443 0.000000505 0.000000398 10 6 0.000069537 -0.000013310 -0.000002658 11 6 0.000148058 -0.000000984 0.000048834 12 1 -0.000000107 -0.000000151 0.000000849 13 1 0.000001138 -0.000000406 0.000000485 14 1 -0.000019978 0.000025094 -0.000016770 15 16 -0.000019370 0.000023423 -0.000027836 16 8 0.000015939 -0.000003300 0.000000061 17 8 0.000002871 -0.000007573 0.000018007 18 1 -0.000015808 0.000004819 -0.000024951 19 1 -0.000005296 -0.000009843 -0.000014039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148058 RMS 0.000036190 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106196 RMS 0.000015230 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 --- -0.04114 0.00610 0.00668 0.00732 0.00846 Eigenvalues --- 0.00852 0.01085 0.01491 0.01656 0.01707 Eigenvalues --- 0.01807 0.02000 0.02114 0.02234 0.02322 Eigenvalues --- 0.02567 0.02862 0.03017 0.03283 0.03590 Eigenvalues --- 0.03696 0.04572 0.06616 0.07902 0.10307 Eigenvalues --- 0.10520 0.10922 0.11042 0.11049 0.11630 Eigenvalues --- 0.14791 0.14917 0.15917 0.22736 0.23390 Eigenvalues --- 0.25950 0.26188 0.26917 0.27075 0.27523 Eigenvalues --- 0.27988 0.30566 0.35671 0.38930 0.42778 Eigenvalues --- 0.49749 0.52278 0.55784 0.59532 0.63734 Eigenvalues --- 0.70388 Eigenvectors required to have negative eigenvalues: R14 R17 D22 D29 D19 1 -0.52929 -0.52889 -0.29151 0.29135 -0.24301 D32 R21 R22 A29 R7 1 0.24287 -0.11450 -0.11438 0.10810 0.09905 Angle between quadratic step and forces= 78.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029639 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56040 0.00002 0.00000 0.00001 0.00001 2.56041 R2 2.73632 -0.00003 0.00000 -0.00003 -0.00003 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75389 -0.00002 0.00000 0.00002 0.00002 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75876 -0.00005 0.00000 -0.00006 -0.00006 2.75870 R7 2.59706 0.00007 0.00000 -0.00003 -0.00003 2.59703 R8 2.75398 -0.00003 0.00000 -0.00007 -0.00007 2.75391 R9 2.59688 0.00011 0.00000 0.00015 0.00015 2.59703 R10 2.56039 0.00002 0.00000 0.00003 0.00003 2.56041 R11 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47297 0.00000 0.00000 0.00186 0.00186 4.47484 R15 2.05209 0.00000 0.00000 -0.00005 -0.00005 2.05203 R16 2.04841 0.00002 0.00000 0.00006 0.00006 2.04847 R17 4.47504 -0.00001 0.00000 -0.00020 -0.00020 4.47484 R18 2.05201 0.00000 0.00000 0.00002 0.00002 2.05203 R19 2.69420 0.00001 0.00000 0.00001 0.00001 2.69421 R20 2.69084 0.00002 0.00000 0.00001 0.00001 2.69085 R21 4.68523 0.00000 0.00000 0.00003 0.00003 4.68526 R22 4.68445 0.00000 0.00000 0.00082 0.00082 4.68526 A1 2.10476 -0.00001 0.00000 0.00001 0.00001 2.10477 A2 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A3 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00001 0.00001 2.11904 A5 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A6 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05914 0.00000 0.00000 -0.00005 -0.00005 2.05910 A8 2.11857 0.00000 0.00000 -0.00006 -0.00006 2.11851 A9 2.09099 0.00000 0.00000 0.00016 0.00016 2.09115 A10 2.05903 0.00001 0.00000 0.00007 0.00007 2.05910 A11 2.09119 -0.00002 0.00000 -0.00005 -0.00005 2.09115 A12 2.11850 0.00000 0.00000 0.00001 0.00001 2.11851 A13 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A14 2.04450 0.00000 0.00000 0.00003 0.00003 2.04453 A15 2.11950 0.00000 0.00000 -0.00002 -0.00002 2.11949 A16 2.10479 -0.00001 0.00000 -0.00002 -0.00002 2.10477 A17 2.05566 0.00000 0.00000 0.00002 0.00002 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11524 -0.00001 0.00000 -0.00003 -0.00003 2.11521 A20 1.59465 0.00001 0.00000 -0.00025 -0.00025 1.59440 A21 2.16675 0.00000 0.00000 0.00014 0.00014 2.16689 A22 1.97755 0.00000 0.00000 0.00033 0.00033 1.97788 A23 1.95089 0.00000 0.00000 0.00002 0.00002 1.95092 A24 2.11535 -0.00001 0.00000 -0.00015 -0.00015 2.11521 A25 1.59409 0.00001 0.00000 0.00031 0.00031 1.59440 A26 2.16706 -0.00001 0.00000 -0.00017 -0.00017 2.16689 A27 1.97748 0.00002 0.00000 0.00041 0.00041 1.97789 A28 1.95089 0.00001 0.00000 0.00002 0.00002 1.95092 A29 1.27920 0.00000 0.00000 -0.00021 -0.00021 1.27900 A30 1.86948 0.00000 0.00000 -0.00008 -0.00008 1.86940 A31 1.98247 0.00000 0.00000 -0.00006 -0.00006 1.98242 A32 1.18686 0.00000 0.00000 -0.00024 -0.00024 1.18662 A33 1.86947 0.00000 0.00000 -0.00006 -0.00006 1.86940 A34 1.98215 0.00001 0.00000 0.00027 0.00027 1.98242 A35 1.18670 0.00000 0.00000 -0.00008 -0.00008 1.18662 A36 2.24416 -0.00001 0.00000 0.00003 0.00003 2.24419 A37 1.47373 0.00000 0.00000 -0.00007 -0.00007 1.47366 A38 1.47369 0.00000 0.00000 -0.00003 -0.00003 1.47366 A39 2.43097 0.00001 0.00000 0.00029 0.00029 2.43125 A40 2.43145 0.00000 0.00000 -0.00019 -0.00019 2.43125 A41 0.91253 0.00000 0.00000 -0.00010 -0.00010 0.91243 D1 -0.02602 0.00000 0.00000 0.00002 0.00002 -0.02600 D2 3.13348 0.00000 0.00000 0.00001 0.00001 3.13348 D3 3.12067 0.00000 0.00000 0.00001 0.00001 3.12068 D4 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D5 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D6 -3.13661 0.00000 0.00000 -0.00008 -0.00008 -3.13670 D7 3.13678 0.00000 0.00000 -0.00008 -0.00008 3.13670 D8 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D9 0.02519 0.00000 0.00000 0.00015 0.00015 0.02534 D10 2.98431 0.00000 0.00000 0.00052 0.00052 2.98483 D11 -3.13357 0.00000 0.00000 0.00016 0.00016 -3.13341 D12 -0.17445 0.00000 0.00000 0.00053 0.00053 -0.17392 D13 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D14 2.96251 0.00000 0.00000 -0.00007 -0.00007 2.96244 D15 -2.96186 0.00000 0.00000 -0.00059 -0.00059 -2.96244 D16 0.00041 0.00000 0.00000 -0.00041 -0.00041 0.00000 D17 -0.09459 0.00000 0.00000 -0.00004 -0.00004 -0.09463 D18 -2.16271 -0.00001 0.00000 -0.00026 -0.00026 -2.16298 D19 2.68364 -0.00001 0.00000 0.00044 0.00044 2.68408 D20 2.86126 0.00000 0.00000 0.00031 0.00031 2.86157 D21 0.79313 -0.00001 0.00000 0.00009 0.00009 0.79322 D22 -0.64370 -0.00001 0.00000 0.00080 0.00080 -0.64290 D23 -0.02553 0.00000 0.00000 0.00018 0.00018 -0.02534 D24 3.13327 0.00000 0.00000 0.00013 0.00013 3.13341 D25 -2.98484 0.00000 0.00000 0.00001 0.00001 -2.98483 D26 0.17396 0.00000 0.00000 -0.00004 -0.00004 0.17392 D27 -2.86084 -0.00002 0.00000 -0.00073 -0.00073 -2.86157 D28 -0.79316 0.00001 0.00000 -0.00006 -0.00006 -0.79322 D29 0.64261 0.00002 0.00000 0.00029 0.00029 0.64290 D30 0.09517 -0.00002 0.00000 -0.00054 -0.00054 0.09463 D31 2.16285 0.00001 0.00000 0.00013 0.00013 2.16298 D32 -2.68456 0.00003 0.00000 0.00048 0.00048 -2.68408 D33 0.02602 0.00000 0.00000 -0.00001 -0.00001 0.02600 D34 -3.12066 0.00000 0.00000 -0.00002 -0.00002 -3.12068 D35 -3.13352 0.00000 0.00000 0.00004 0.00004 -3.13348 D36 0.00299 0.00000 0.00000 0.00003 0.00003 0.00302 D37 -0.87973 0.00000 0.00000 0.00000 0.00000 -0.87973 D38 -2.68162 0.00000 0.00000 0.00010 0.00010 -2.68152 D39 1.02152 0.00000 0.00000 0.00023 0.00023 1.02176 D40 -1.34676 0.00000 0.00000 -0.00004 -0.00004 -1.34680 D41 -3.06239 0.00000 0.00000 0.00006 0.00006 -3.06233 D42 1.41891 0.00000 0.00000 0.00016 0.00016 1.41907 D43 -1.16113 0.00001 0.00000 0.00029 0.00029 -1.16084 D44 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 D45 0.87981 0.00000 0.00000 -0.00008 -0.00008 0.87973 D46 2.68172 0.00000 0.00000 -0.00020 -0.00020 2.68151 D47 -1.02186 0.00000 0.00000 0.00010 0.00010 -1.02176 D48 1.34696 0.00000 0.00000 -0.00017 -0.00017 1.34680 D49 3.06228 0.00000 0.00000 0.00005 0.00005 3.06233 D50 -1.41901 0.00000 0.00000 -0.00006 -0.00006 -1.41907 D51 1.16061 0.00000 0.00000 0.00024 0.00024 1.16084 D52 -2.75376 0.00000 0.00000 -0.00003 -0.00003 -2.75379 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001497 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-4.831355D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4599 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3742 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,10) 1.084 -DE/DX = 0.0 ! ! R14 R(10,15) 2.367 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0859 -DE/DX = 0.0 ! ! R16 R(11,14) 1.084 -DE/DX = 0.0 ! ! R17 R(11,15) 2.3681 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! R21 R(15,18) 2.4793 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4789 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5938 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6241 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7814 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4118 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4381 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.1426 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9802 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.3852 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.8047 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9738 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8166 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3813 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4129 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.141 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4386 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5953 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.7806 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.6235 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.1941 -DE/DX = 0.0 ! ! A20 A(3,10,15) 91.367 -DE/DX = 0.0 ! ! A21 A(3,10,19) 124.1457 -DE/DX = 0.0 ! ! A22 A(7,10,15) 113.3053 -DE/DX = 0.0 ! ! A23 A(7,10,19) 111.778 -DE/DX = 0.0 ! ! A24 A(4,11,14) 121.2009 -DE/DX = 0.0 ! ! A25 A(4,11,15) 91.3348 -DE/DX = 0.0 ! ! A26 A(4,11,18) 124.1636 -DE/DX = 0.0 ! ! A27 A(14,11,15) 113.301 -DE/DX = 0.0 ! ! A28 A(14,11,18) 111.7779 -DE/DX = 0.0 ! ! A29 A(10,15,11) 73.2929 -DE/DX = 0.0 ! ! A30 A(10,15,16) 107.1134 -DE/DX = 0.0 ! ! A31 A(10,15,17) 113.5874 -DE/DX = 0.0 ! ! A32 A(10,15,18) 68.0022 -DE/DX = 0.0 ! ! A33 A(11,15,16) 107.1127 -DE/DX = 0.0 ! ! A34 A(11,15,17) 113.5686 -DE/DX = 0.0 ! ! A35 A(11,15,19) 67.9928 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5809 -DE/DX = 0.0 ! ! A37 A(16,15,18) 84.4382 -DE/DX = 0.0 ! ! A38 A(16,15,19) 84.4361 -DE/DX = 0.0 ! ! A39 A(17,15,18) 139.2841 -DE/DX = 0.0 ! ! A40 A(17,15,19) 139.3116 -DE/DX = 0.0 ! ! A41 A(18,15,19) 52.2839 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4907 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.5349 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8013 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1731 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0052 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7146 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7242 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0045 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.4432 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 170.9882 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5401 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -9.9951 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0142 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 169.7396 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -169.7018 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0236 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -5.4195 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -123.9143 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 153.7612 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 163.938 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 45.4432 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) -36.8813 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.4626 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.5232 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -171.0188 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 9.9669 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -163.9143 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -45.4449 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 36.8188 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 5.4527 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 123.9222 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -153.8141 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4906 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -178.8006 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.5375 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1712 -DE/DX = 0.0 ! ! D37 D(3,10,15,11) -50.4049 -DE/DX = 0.0 ! ! D38 D(3,10,15,16) -153.6453 -DE/DX = 0.0 ! ! D39 D(3,10,15,17) 58.5289 -DE/DX = 0.0 ! ! D40 D(3,10,15,18) -77.1636 -DE/DX = 0.0 ! ! D41 D(7,10,15,11) -175.4619 -DE/DX = 0.0 ! ! D42 D(7,10,15,16) 81.2977 -DE/DX = 0.0 ! ! D43 D(7,10,15,17) -66.5281 -DE/DX = 0.0 ! ! D44 D(7,10,15,18) 157.7794 -DE/DX = 0.0 ! ! D45 D(4,11,15,10) 50.4096 -DE/DX = 0.0 ! ! D46 D(4,11,15,16) 153.651 -DE/DX = 0.0 ! ! D47 D(4,11,15,17) -58.548 -DE/DX = 0.0 ! ! D48 D(4,11,15,19) 77.1753 -DE/DX = 0.0 ! ! D49 D(14,11,15,10) 175.4555 -DE/DX = 0.0 ! ! D50 D(14,11,15,16) -81.3031 -DE/DX = 0.0 ! ! D51 D(14,11,15,17) 66.4978 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 16:19:04 2017.