Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5616. 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 03-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\chelotropic product pm6 opt to min.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 -3.77398 -2.63864 -0.16858 C -2.3282 -2.63864 -0.16858 C -1.62951 -1.4482 -0.16858 C -2.356 -0.24572 -0.16845 C -3.74597 -0.24572 -0.16834 C -4.47252 -1.44818 -0.16833 C -4.20098 -4.03236 -0.16881 C -1.90122 -4.0322 -0.16873 H -0.53072 -1.43167 -0.16873 H -1.81004 0.70953 -0.16843 H -4.29197 0.70949 -0.1681 H -5.57128 -1.43148 -0.16813 H -4.78368 -4.2317 0.70619 H -1.31863 -4.23154 0.70635 S -3.05135 -4.84384 -0.16891 O -3.05466 -5.54582 -1.37546 O -3.04849 -5.54624 1.03741 H -4.78362 -4.23143 -1.04391 H -1.31851 -4.23132 -1.04377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,7) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,8) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,9) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,10) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.0989 estimate D2E/DX2 ! ! R13 R(7,13) 1.07 estimate D2E/DX2 ! ! R14 R(7,15) 1.4072 estimate D2E/DX2 ! ! R15 R(7,18) 1.07 estimate D2E/DX2 ! ! R16 R(8,14) 1.07 estimate D2E/DX2 ! ! R17 R(8,15) 1.4077 estimate D2E/DX2 ! ! R18 R(8,19) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.3959 estimate D2E/DX2 ! ! R20 R(15,17) 1.3959 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,7) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A19 A(1,7,13) 109.7261 estimate D2E/DX2 ! ! A20 A(1,7,15) 108.183 estimate D2E/DX2 ! ! A21 A(1,7,18) 109.7261 estimate D2E/DX2 ! ! A22 A(13,7,15) 109.7261 estimate D2E/DX2 ! ! A23 A(13,7,18) 109.731 estimate D2E/DX2 ! ! A24 A(15,7,18) 109.7261 estimate D2E/DX2 ! ! A25 A(2,8,14) 109.7276 estimate D2E/DX2 ! ! A26 A(2,8,15) 108.1756 estimate D2E/DX2 ! ! A27 A(2,8,19) 109.7276 estimate D2E/DX2 ! ! A28 A(14,8,15) 109.7276 estimate D2E/DX2 ! ! A29 A(14,8,19) 109.7325 estimate D2E/DX2 ! ! A30 A(15,8,19) 109.7276 estimate D2E/DX2 ! ! A31 A(7,15,8) 109.5728 estimate D2E/DX2 ! ! A32 A(7,15,16) 106.7455 estimate D2E/DX2 ! ! A33 A(7,15,17) 106.9654 estimate D2E/DX2 ! ! A34 A(8,15,16) 106.9776 estimate D2E/DX2 ! ! A35 A(8,15,17) 106.7585 estimate D2E/DX2 ! ! A36 A(16,15,17) 119.5981 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9938 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9879 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 119.6838 estimate D2E/DX2 ! ! D10 D(2,1,7,15) 0.0018 estimate D2E/DX2 ! ! D11 D(2,1,7,18) -119.6802 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -60.313 estimate D2E/DX2 ! ! D13 D(6,1,7,15) -179.9951 estimate D2E/DX2 ! ! D14 D(6,1,7,18) 60.3229 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.991 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.9984 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.0013 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -119.6761 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 0.0041 estimate D2E/DX2 ! ! D21 D(1,2,8,19) 119.6843 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 60.3308 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -179.989 estimate D2E/DX2 ! ! D24 D(3,2,8,19) -60.3088 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.9989 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.9918 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.9987 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0076 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.9977 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 0.0008 estimate D2E/DX2 ! ! D38 D(1,7,15,16) -115.5053 estimate D2E/DX2 ! ! D39 D(1,7,15,17) 115.3676 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -119.6813 estimate D2E/DX2 ! ! D41 D(13,7,15,16) 124.8126 estimate D2E/DX2 ! ! D42 D(13,7,15,17) -4.3144 estimate D2E/DX2 ! ! D43 D(18,7,15,8) 119.6828 estimate D2E/DX2 ! ! D44 D(18,7,15,16) 4.1767 estimate D2E/DX2 ! ! D45 D(18,7,15,17) -124.9504 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -0.003 estimate D2E/DX2 ! ! D47 D(2,8,15,16) 115.3551 estimate D2E/DX2 ! ! D48 D(2,8,15,17) -115.5017 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 119.6771 estimate D2E/DX2 ! ! D50 D(14,8,15,16) -124.9647 estimate D2E/DX2 ! ! D51 D(14,8,15,17) 4.1785 estimate D2E/DX2 ! ! D52 D(19,8,15,7) -119.6832 estimate D2E/DX2 ! ! D53 D(19,8,15,16) -4.325 estimate D2E/DX2 ! ! D54 D(19,8,15,17) 124.8181 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.773976 -2.638643 -0.168584 2 6 0 -2.328197 -2.638643 -0.168584 3 6 0 -1.629509 -1.448203 -0.168584 4 6 0 -2.356004 -0.245715 -0.168454 5 6 0 -3.745967 -0.245716 -0.168337 6 6 0 -4.472517 -1.448181 -0.168332 7 6 0 -4.200980 -4.032362 -0.168814 8 6 0 -1.901220 -4.032202 -0.168727 9 1 0 -0.530722 -1.431670 -0.168731 10 1 0 -1.810037 0.709527 -0.168434 11 1 0 -4.291972 0.709493 -0.168099 12 1 0 -5.571279 -1.431479 -0.168130 13 1 0 -4.783677 -4.231703 0.706187 14 1 0 -1.318630 -4.231541 0.706346 15 16 0 -3.051355 -4.843842 -0.168906 16 8 0 -3.054662 -5.545824 -1.375460 17 8 0 -3.048489 -5.546244 1.037410 18 1 0 -4.783625 -4.231430 -1.043912 19 1 0 -1.318510 -4.231324 -1.043769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 C 1.457664 2.334474 3.645592 4.212200 3.813886 8 C 2.334357 1.457503 2.598245 3.813701 4.211955 9 H 3.460561 2.165110 1.098911 2.176728 3.426994 10 H 3.881662 3.388028 2.165269 1.100258 2.158776 11 H 3.387969 3.881550 3.427005 2.158795 1.100248 12 H 2.165073 3.460466 3.941806 3.426956 2.176648 13 H 2.079077 3.054906 4.296728 4.748336 4.210668 14 H 3.054759 2.078954 2.934129 4.210490 4.748035 15 S 2.320578 2.320746 3.681306 4.650407 4.650296 16 O 3.228879 3.230480 4.503122 5.480524 5.479616 17 O 3.230308 3.229146 4.501318 5.479895 5.480501 18 H 2.079077 3.054881 4.296627 4.748231 4.210615 19 H 3.054815 2.078954 2.934013 4.210422 4.748052 6 7 8 9 10 6 C 0.000000 7 C 2.598408 0.000000 8 C 3.645371 2.299760 0.000000 9 H 3.941830 4.498266 2.939563 0.000000 10 H 3.427025 5.310567 4.742606 2.494268 0.000000 11 H 2.165214 4.742728 5.310308 4.328000 2.481935 12 H 1.098889 2.939781 4.498121 5.040557 4.327915 13 H 2.934212 1.070000 3.018913 5.166555 5.832945 14 H 4.296412 3.018861 1.070000 3.037406 5.041911 15 S 3.681062 1.407174 1.407683 4.242229 5.690411 16 O 4.500905 2.249579 2.253372 4.975211 6.491180 17 O 4.502864 2.252787 2.250181 4.972288 6.490184 18 H 2.934264 1.070000 3.018924 5.166409 5.832816 19 H 4.296514 3.018902 1.070000 3.037164 5.041807 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 H 5.041980 3.037433 0.000000 14 H 5.832601 5.166244 3.465048 0.000000 15 S 5.690225 4.241962 2.035054 2.035514 0.000000 16 O 6.489811 4.971804 3.008266 3.012485 1.395909 17 O 6.491051 4.974845 2.201954 2.197831 1.395913 18 H 5.041973 3.037617 1.750099 3.881958 2.035054 19 H 5.832662 5.166422 3.881976 1.750116 2.035514 16 17 18 19 16 O 0.000000 17 O 2.412878 0.000000 18 H 2.197013 3.011865 0.000000 19 H 2.202760 3.008845 3.465115 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 0.599741 -0.722855 -0.000804 2 6 0 0.599931 0.722923 0.000705 3 6 0 1.790462 1.421455 0.001575 4 6 0 2.992855 0.694802 0.000827 5 6 0 2.992671 -0.695160 -0.000741 6 6 0 1.790111 -1.421552 -0.001645 7 6 0 -0.794034 -1.149676 -0.001183 8 6 0 -0.793572 1.150083 0.001131 9 1 0 1.807140 2.520239 0.002871 10 1 0 3.948169 1.240643 0.001489 11 1 0 3.947809 -1.241290 -0.001437 12 1 0 1.806669 -2.520315 -0.002993 13 1 0 -0.993349 -1.731433 -0.876816 14 1 0 -0.992731 1.733613 -0.873357 15 16 0 -1.605363 0.000055 0.000014 16 8 0 -2.307487 -0.004419 1.206481 17 8 0 -2.307623 0.004273 -1.206381 18 1 0 -0.993282 -1.733208 0.873283 19 1 0 -0.992721 1.731906 0.876758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7765190 0.7661062 0.6807402 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 354.2389854835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.166024621840 A.U. after 20 cycles NFock= 19 Conv=0.57D-08 -V/T= 1.0047 ********************************************************************** 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 -- -1.34634 -1.13741 -1.05789 -1.05232 -1.04339 Alpha occ. eigenvalues -- -0.96861 -0.90932 -0.80154 -0.79363 -0.71319 Alpha occ. eigenvalues -- -0.66358 -0.64614 -0.62690 -0.59713 -0.59232 Alpha occ. eigenvalues -- -0.57094 -0.54878 -0.53564 -0.51512 -0.50757 Alpha occ. eigenvalues -- -0.49143 -0.46928 -0.46756 -0.42267 -0.40520 Alpha occ. eigenvalues -- -0.40254 -0.39899 -0.38576 -0.37162 Alpha virt. eigenvalues -- -0.02258 -0.01916 0.06361 0.07548 0.08953 Alpha virt. eigenvalues -- 0.12409 0.12694 0.14111 0.14884 0.14955 Alpha virt. eigenvalues -- 0.15090 0.15934 0.16062 0.16974 0.17527 Alpha virt. eigenvalues -- 0.18386 0.18946 0.19479 0.19754 0.19916 Alpha virt. eigenvalues -- 0.21093 0.22406 0.22684 0.47712 0.47894 Alpha virt. eigenvalues -- 0.48253 0.49556 0.50081 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.929848 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.929808 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166579 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.132322 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.132377 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166549 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 5.008696 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 5.008497 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832972 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842661 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.842660 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832980 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.708280 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.708047 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.169524 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 7.085938 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 7.085940 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.707928 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 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 0.708396 Mulliken charges: 1 1 C 0.070152 2 C 0.070192 3 C -0.166579 4 C -0.132322 5 C -0.132377 6 C -0.166549 7 C -1.008696 8 C -1.008497 9 H 0.167028 10 H 0.157339 11 H 0.157340 12 H 0.167020 13 H 0.291720 14 H 0.291953 15 S 2.830476 16 O -1.085938 17 O -1.085940 18 H 0.292072 19 H 0.291604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070152 2 C 0.070192 3 C 0.000449 4 C 0.025017 5 C 0.024963 6 C 0.000472 7 C -0.424904 8 C -0.424939 15 S 2.830476 16 O -1.085938 17 O -1.085940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.5061 Y= -0.0001 Z= -0.0004 Tot= 7.5061 N-N= 3.542389854835D+02 E-N=-6.341525110164D+02 KE=-3.510780195587D+01 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 0.015292153 0.062691067 0.000024538 2 6 -0.015287789 0.062768701 -0.000010430 3 6 0.009102288 -0.003363753 -0.000002600 4 6 0.000972452 0.008165984 -0.000001170 5 6 -0.000974330 0.008162713 0.000016402 6 6 -0.009133929 -0.003327714 -0.000005195 7 6 -0.273046144 0.194593880 0.000471407 8 6 0.272503756 0.193931017 -0.000399769 9 1 -0.004774405 -0.000327062 0.000005056 10 1 -0.002094543 -0.004070719 -0.000000741 11 1 0.002097322 -0.004062870 -0.000006084 12 1 0.004757901 -0.000332579 -0.000005465 13 1 -0.044767634 -0.000683850 0.031460007 14 1 0.044756478 -0.000690734 0.031474521 15 16 0.000583689 -0.352022972 -0.000055464 16 8 0.000190577 -0.080022903 -0.099489327 17 8 -0.000089763 -0.080051562 0.099456133 18 1 -0.044807199 -0.000658726 -0.031505161 19 1 0.044719118 -0.000697917 -0.031426657 ------------------------------------------------------------------- Cartesian Forces: Max 0.352022972 RMS 0.083931601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.389481688 RMS 0.060039117 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01647 0.01663 0.02085 0.02120 0.02133 Eigenvalues --- 0.02178 0.02188 0.02226 0.02240 0.04624 Eigenvalues --- 0.05791 0.06656 0.07979 0.08068 0.08855 Eigenvalues --- 0.09976 0.10074 0.10079 0.11877 0.11899 Eigenvalues --- 0.14323 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17134 0.22000 0.22586 0.23492 0.24021 Eigenvalues --- 0.24643 0.33654 0.33655 0.33803 0.33805 Eigenvalues --- 0.34794 0.35258 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37284 0.42018 0.43683 0.46220 Eigenvalues --- 0.47671 0.48701 1.06940 1.12444 1.24790 Eigenvalues --- 1.24793 RFO step: Lambda=-3.04039200D-01 EMin= 1.64668339D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.04902198 RMS(Int)= 0.00049797 Iteration 2 RMS(Cart)= 0.00073351 RMS(Int)= 0.00026202 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00026202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.06086 0.00000 0.01696 0.01609 2.74822 R2 2.60834 0.00509 0.00000 0.00214 0.00208 2.61043 R3 2.75459 0.07988 0.00000 0.06197 0.06173 2.81632 R4 2.60845 0.00505 0.00000 0.00210 0.00205 2.61050 R5 2.75428 0.08004 0.00000 0.06203 0.06179 2.81607 R6 2.65490 0.00095 0.00000 0.00266 0.00271 2.65761 R7 2.07664 -0.00478 0.00000 -0.00452 -0.00452 2.07212 R8 2.62665 -0.00608 0.00000 -0.00120 -0.00109 2.62556 R9 2.07919 -0.00457 0.00000 -0.00433 -0.00433 2.07485 R10 2.65491 0.00094 0.00000 0.00266 0.00271 2.65762 R11 2.07917 -0.00457 0.00000 -0.00433 -0.00433 2.07484 R12 2.07660 -0.00476 0.00000 -0.00450 -0.00450 2.07210 R13 2.02201 0.05023 0.00000 0.04508 0.04508 2.06709 R14 2.65917 0.38948 0.00000 0.17175 0.17236 2.83153 R15 2.02201 0.05029 0.00000 0.04513 0.04513 2.06713 R16 2.02201 0.05024 0.00000 0.04508 0.04508 2.06709 R17 2.66013 0.38860 0.00000 0.17172 0.17233 2.83246 R18 2.02201 0.05018 0.00000 0.04503 0.04503 2.06704 R19 2.63789 0.12624 0.00000 0.04937 0.04937 2.68725 R20 2.63789 0.12623 0.00000 0.04937 0.04937 2.68726 A1 2.10144 -0.01435 0.00000 -0.00440 -0.00418 2.09726 A2 1.86809 0.06884 0.00000 0.02726 0.02628 1.89437 A3 2.31365 -0.05449 0.00000 -0.02285 -0.02210 2.29155 A4 2.10154 -0.01441 0.00000 -0.00443 -0.00421 2.09733 A5 1.86811 0.06891 0.00000 0.02726 0.02628 1.89439 A6 2.31354 -0.05450 0.00000 -0.02283 -0.02207 2.29147 A7 2.06738 0.01299 0.00000 0.00494 0.00474 2.07212 A8 2.11658 -0.00676 0.00000 -0.00282 -0.00272 2.11387 A9 2.09922 -0.00623 0.00000 -0.00212 -0.00203 2.09720 A10 2.11427 0.00141 0.00000 -0.00050 -0.00053 2.11374 A11 2.07888 -0.00092 0.00000 -0.00002 -0.00001 2.07888 A12 2.09003 -0.00050 0.00000 0.00053 0.00054 2.09057 A13 2.11431 0.00140 0.00000 -0.00052 -0.00055 2.11377 A14 2.09008 -0.00049 0.00000 0.00052 0.00054 2.09062 A15 2.07880 -0.00090 0.00000 -0.00001 0.00001 2.07880 A16 2.06743 0.01296 0.00000 0.00492 0.00473 2.07216 A17 2.11664 -0.00675 0.00000 -0.00281 -0.00272 2.11392 A18 2.09911 -0.00621 0.00000 -0.00211 -0.00201 2.09710 A19 1.91508 -0.00151 0.00000 -0.00898 -0.00911 1.90597 A20 1.88815 -0.01508 0.00000 0.00006 0.00030 1.88845 A21 1.91508 -0.00165 0.00000 -0.00918 -0.00932 1.90576 A22 1.91508 0.01599 0.00000 0.01843 0.01835 1.93343 A23 1.91517 -0.01367 0.00000 -0.01848 -0.01873 1.89643 A24 1.91508 0.01604 0.00000 0.01850 0.01842 1.93350 A25 1.91511 -0.00166 0.00000 -0.00914 -0.00928 1.90583 A26 1.88802 -0.01497 0.00000 0.00004 0.00027 1.88829 A27 1.91511 -0.00153 0.00000 -0.00894 -0.00907 1.90603 A28 1.91511 0.01599 0.00000 0.01847 0.01839 1.93350 A29 1.91519 -0.01365 0.00000 -0.01846 -0.01871 1.89648 A30 1.91511 0.01593 0.00000 0.01839 0.01831 1.93342 A31 1.91241 -0.10772 0.00000 -0.05462 -0.05313 1.85927 A32 1.86306 0.03113 0.00000 0.01866 0.01852 1.88159 A33 1.86690 0.03023 0.00000 0.01768 0.01757 1.88447 A34 1.86711 0.03012 0.00000 0.01754 0.01743 1.88454 A35 1.86329 0.03101 0.00000 0.01852 0.01838 1.88167 A36 2.08738 -0.02878 0.00000 -0.02448 -0.02463 2.06275 D1 -0.00021 0.00001 0.00000 0.00002 0.00003 -0.00019 D2 3.14148 -0.00001 0.00000 -0.00002 -0.00002 3.14146 D3 3.14143 -0.00001 0.00000 -0.00002 -0.00002 3.14141 D4 -0.00006 -0.00004 0.00000 -0.00007 -0.00007 -0.00013 D5 0.00021 -0.00001 0.00000 -0.00002 -0.00002 0.00019 D6 -3.14138 -0.00001 0.00000 -0.00003 -0.00003 -3.14141 D7 -3.14144 0.00003 0.00000 0.00004 0.00004 -3.14140 D8 0.00015 0.00002 0.00000 0.00003 0.00003 0.00018 D9 2.08888 0.00947 0.00000 0.01718 0.01712 2.10600 D10 0.00003 0.00002 0.00000 0.00005 0.00005 0.00009 D11 -2.08881 -0.00941 0.00000 -0.01705 -0.01698 -2.10580 D12 -1.05266 0.00944 0.00000 0.01713 0.01707 -1.03559 D13 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D14 1.05283 -0.00943 0.00000 -0.01711 -0.01704 1.03579 D15 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00009 D16 -3.14144 -0.00001 0.00000 -0.00003 -0.00003 -3.14146 D17 3.14156 0.00003 0.00000 0.00005 0.00005 -3.14157 D18 0.00002 0.00002 0.00000 0.00004 0.00004 0.00006 D19 -2.08874 -0.00940 0.00000 -0.01702 -0.01695 -2.10569 D20 0.00007 0.00003 0.00000 0.00005 0.00006 0.00013 D21 2.08888 0.00946 0.00000 0.01715 0.01709 2.10598 D22 1.05297 -0.00943 0.00000 -0.01707 -0.01701 1.03596 D23 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D24 -1.05259 0.00943 0.00000 0.01710 0.01704 -1.03555 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D27 3.14153 0.00001 0.00000 0.00001 0.00001 3.14155 D28 -0.00007 0.00001 0.00000 0.00001 0.00001 -0.00006 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 3.14145 0.00000 0.00000 0.00001 0.00001 3.14146 D31 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D32 -0.00013 0.00001 0.00000 0.00001 0.00001 -0.00012 D33 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 D34 3.14148 0.00001 0.00000 0.00002 0.00002 3.14149 D35 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D36 0.00004 0.00000 0.00000 0.00001 0.00001 0.00004 D37 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 D38 -2.01595 0.00207 0.00000 -0.00318 -0.00317 -2.01911 D39 2.01354 -0.00180 0.00000 0.00362 0.00363 2.01717 D40 -2.08883 0.00156 0.00000 0.00009 0.00010 -2.08874 D41 2.17839 0.00364 0.00000 -0.00307 -0.00305 2.17534 D42 -0.07530 -0.00023 0.00000 0.00373 0.00374 -0.07156 D43 2.08886 -0.00171 0.00000 -0.00033 -0.00035 2.08851 D44 0.07290 0.00037 0.00000 -0.00349 -0.00349 0.06941 D45 -2.18080 -0.00350 0.00000 0.00331 0.00330 -2.17749 D46 -0.00005 -0.00001 0.00000 -0.00002 -0.00002 -0.00007 D47 2.01333 -0.00174 0.00000 0.00371 0.00372 2.01704 D48 -2.01589 0.00201 0.00000 -0.00326 -0.00325 -2.01914 D49 2.08876 -0.00169 0.00000 -0.00032 -0.00034 2.08842 D50 -2.18104 -0.00342 0.00000 0.00341 0.00340 -2.17765 D51 0.07293 0.00033 0.00000 -0.00356 -0.00357 0.06936 D52 -2.08887 0.00154 0.00000 0.00008 0.00009 -2.08878 D53 -0.07549 -0.00019 0.00000 0.00381 0.00382 -0.07166 D54 2.17849 0.00356 0.00000 -0.00316 -0.00314 2.17534 Item Value Threshold Converged? Maximum Force 0.389482 0.000450 NO RMS Force 0.060039 0.000300 NO Maximum Displacement 0.215638 0.001800 NO RMS Displacement 0.049039 0.001200 NO Predicted change in Energy=-1.423717D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.778231 -2.620435 -0.168523 2 6 0 -2.323938 -2.620448 -0.168640 3 6 0 -1.629714 -1.426144 -0.168680 4 6 0 -2.356300 -0.222033 -0.168497 5 6 0 -3.745685 -0.222021 -0.168283 6 6 0 -4.472333 -1.426103 -0.168231 7 6 0 -4.252108 -4.033420 -0.168766 8 6 0 -1.850100 -4.033307 -0.168773 9 1 0 -0.533343 -1.408020 -0.168890 10 1 0 -1.810947 0.730918 -0.168512 11 1 0 -4.291057 0.730912 -0.168015 12 1 0 -5.568687 -1.407821 -0.167967 13 1 0 -4.865941 -4.207213 0.719785 14 1 0 -1.236406 -4.206917 0.719913 15 16 0 -3.051369 -4.929731 -0.168919 16 8 0 -3.053925 -5.659934 -1.389155 17 8 0 -3.049058 -5.660354 1.051070 18 1 0 -4.865896 -4.206703 -1.057480 19 1 0 -1.236290 -4.206930 -1.057344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454294 0.000000 3 C 2.458141 1.381415 0.000000 4 C 2.788229 2.398633 1.406346 0.000000 5 C 2.398635 2.788157 2.434593 1.389385 0.000000 6 C 1.381378 2.458060 2.842618 2.434621 1.406354 7 C 1.490331 2.390467 3.697950 4.256848 3.844896 8 C 2.390376 1.490199 2.616461 3.844743 4.256659 9 H 3.463993 2.162454 1.096521 2.174795 3.424286 10 H 3.886101 3.390400 2.164662 1.097965 2.156688 11 H 3.390356 3.886022 3.425731 2.156708 1.097958 12 H 2.162444 3.463937 3.939015 3.424255 2.174732 13 H 2.118978 3.125524 4.358540 4.792598 4.233839 14 H 3.125239 2.118758 2.945673 4.233525 4.792157 15 S 2.420987 2.421146 3.781035 4.758733 4.758636 16 O 3.354566 3.355744 4.630649 5.616711 5.616044 17 O 3.355623 3.354776 4.629348 5.616279 5.616723 18 H 2.118845 3.125347 4.358250 4.792281 4.233584 19 H 3.125450 2.118891 2.945722 4.233660 4.792390 6 7 8 9 10 6 C 0.000000 7 C 2.616601 0.000000 8 C 3.697785 2.402008 0.000000 9 H 3.939031 4.552136 2.937002 0.000000 10 H 3.425743 5.353334 4.764386 2.491451 0.000000 11 H 2.164619 4.764491 5.353135 4.323823 2.480110 12 H 1.096507 2.937201 4.552040 5.035344 4.323750 13 H 2.945856 1.093855 3.148821 5.234179 5.874282 14 H 4.358090 3.148700 1.093857 3.019618 5.049912 15 S 3.780813 1.498382 1.498874 4.329307 5.794963 16 O 4.629023 2.360199 2.363142 5.091282 6.624044 17 O 4.630474 2.362677 2.360678 5.089152 6.623342 18 H 2.945741 1.093880 3.148792 5.233854 5.873932 19 H 4.358382 3.148783 1.093831 3.019501 5.050010 11 12 13 14 15 11 H 0.000000 12 H 2.491288 0.000000 13 H 5.050124 3.019693 0.000000 14 H 5.873795 5.233730 3.629535 0.000000 15 S 5.794800 4.329058 2.145810 2.146293 0.000000 16 O 6.623034 5.088790 3.137105 3.140510 1.422033 17 O 6.623972 5.091033 2.349986 2.346882 1.422037 18 H 5.049914 3.019750 1.777265 4.041327 2.145884 19 H 5.874078 5.234087 4.041355 1.777256 2.146218 16 17 18 19 16 O 0.000000 17 O 2.440230 0.000000 18 H 2.346300 3.140061 0.000000 19 H 2.350557 3.137511 3.629606 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 0.643611 -0.727113 -0.000625 2 6 0 0.643762 0.727181 0.000527 3 6 0 1.838143 1.421270 0.001204 4 6 0 3.042172 0.694549 0.000646 5 6 0 3.042029 -0.694836 -0.000557 6 6 0 1.837865 -1.421348 -0.001270 7 6 0 -0.769427 -1.200831 -0.000888 8 6 0 -0.769045 1.201177 0.000829 9 1 0 1.856391 2.517638 0.002196 10 1 0 3.995185 1.239794 0.001163 11 1 0 3.994900 -1.240315 -0.001101 12 1 0 1.856024 -2.517704 -0.002313 13 1 0 -0.943183 -1.814011 -0.889897 14 1 0 -0.942480 1.815524 -0.887439 15 16 0 -1.665603 0.000009 0.000013 16 8 0 -2.395951 -0.003335 1.220161 17 8 0 -2.396081 0.003271 -1.220060 18 1 0 -0.942885 -1.815231 0.887368 19 1 0 -0.942704 1.814374 0.889817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6977741 0.7294526 0.6491369 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 349.1325762956 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: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\chelotropic product pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000207 0.000001 -0.000006 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.216174854939E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0006 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 0.021259371 0.023959231 0.000016991 2 6 -0.021252328 0.024002833 -0.000013637 3 6 0.006433798 -0.006130055 -0.000002971 4 6 0.000320938 0.006286306 -0.000001128 5 6 -0.000323077 0.006281954 0.000015303 6 6 -0.006456215 -0.006107829 -0.000005045 7 6 -0.162174556 0.134835578 0.000275123 8 6 0.161797435 0.134395679 -0.000225951 9 1 -0.003662905 -0.000252599 0.000004161 10 1 -0.001524721 -0.003233120 -0.000000705 11 1 0.001527650 -0.003227255 -0.000005595 12 1 0.003652393 -0.000258104 -0.000004557 13 1 -0.026035367 0.000973729 0.014544314 14 1 0.026006687 0.000943457 0.014548340 15 16 0.000399743 -0.228526311 -0.000036299 16 8 0.000142438 -0.042927184 -0.053874592 17 8 -0.000087781 -0.042942047 0.053856574 18 1 -0.026033204 0.000965176 -0.014562043 19 1 0.026009701 0.000960563 -0.014528285 ------------------------------------------------------------------- Cartesian Forces: Max 0.228526311 RMS 0.052371476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.235462287 RMS 0.035481142 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.44D-01 DEPred=-1.42D-01 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1210D-01 Trust test= 1.01D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07229958 RMS(Int)= 0.01852701 Iteration 2 RMS(Cart)= 0.02642366 RMS(Int)= 0.00147287 Iteration 3 RMS(Cart)= 0.00028113 RMS(Int)= 0.00145990 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00145990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74822 0.02274 0.03218 0.00000 0.02757 2.77579 R2 2.61043 0.00020 0.00417 0.00000 0.00386 2.61429 R3 2.81632 0.03159 0.12346 0.00000 0.12201 2.93833 R4 2.61050 0.00018 0.00410 0.00000 0.00379 2.61429 R5 2.81607 0.03169 0.12357 0.00000 0.12213 2.93819 R6 2.65761 0.00091 0.00543 0.00000 0.00574 2.66335 R7 2.07212 -0.00367 -0.00903 0.00000 -0.00903 2.06309 R8 2.62556 -0.00451 -0.00218 0.00000 -0.00157 2.62399 R9 2.07485 -0.00356 -0.00867 0.00000 -0.00867 2.06619 R10 2.65762 0.00090 0.00542 0.00000 0.00574 2.66336 R11 2.07484 -0.00356 -0.00866 0.00000 -0.00866 2.06618 R12 2.07210 -0.00366 -0.00900 0.00000 -0.00900 2.06309 R13 2.06709 0.02627 0.09016 0.00000 0.09016 2.15724 R14 2.83153 0.23546 0.34472 0.00000 0.34780 3.17933 R15 2.06713 0.02629 0.09025 0.00000 0.09025 2.15739 R16 2.06709 0.02626 0.09017 0.00000 0.09017 2.15726 R17 2.83246 0.23487 0.34465 0.00000 0.34774 3.18020 R18 2.06704 0.02625 0.09007 0.00000 0.09007 2.15711 R19 2.68725 0.06827 0.09874 0.00000 0.09874 2.78599 R20 2.68726 0.06827 0.09873 0.00000 0.09873 2.78599 A1 2.09726 -0.00661 -0.00836 0.00000 -0.00716 2.09010 A2 1.89437 0.04262 0.05256 0.00000 0.04715 1.94153 A3 2.29155 -0.03601 -0.04420 0.00000 -0.03999 2.25156 A4 2.09733 -0.00665 -0.00842 0.00000 -0.00722 2.09011 A5 1.89439 0.04267 0.05257 0.00000 0.04717 1.94156 A6 2.29147 -0.03602 -0.04414 0.00000 -0.03994 2.25152 A7 2.07212 0.00739 0.00949 0.00000 0.00842 2.08054 A8 2.11387 -0.00390 -0.00544 0.00000 -0.00490 2.10896 A9 2.09720 -0.00350 -0.00405 0.00000 -0.00352 2.09368 A10 2.11374 -0.00075 -0.00106 0.00000 -0.00120 2.11254 A11 2.07888 0.00008 -0.00002 0.00000 0.00005 2.07893 A12 2.09057 0.00067 0.00108 0.00000 0.00115 2.09172 A13 2.11377 -0.00076 -0.00109 0.00000 -0.00122 2.11254 A14 2.09062 0.00067 0.00108 0.00000 0.00114 2.09176 A15 2.07880 0.00009 0.00001 0.00000 0.00008 2.07888 A16 2.07216 0.00737 0.00945 0.00000 0.00838 2.08054 A17 2.11392 -0.00389 -0.00543 0.00000 -0.00490 2.10903 A18 2.09710 -0.00348 -0.00402 0.00000 -0.00348 2.09362 A19 1.90597 -0.00002 -0.01822 0.00000 -0.01890 1.88707 A20 1.88845 -0.01130 0.00059 0.00000 0.00166 1.89011 A21 1.90576 -0.00009 -0.01864 0.00000 -0.01936 1.88640 A22 1.93343 0.01054 0.03669 0.00000 0.03628 1.96971 A23 1.89643 -0.00980 -0.03747 0.00000 -0.03898 1.85746 A24 1.93350 0.01055 0.03684 0.00000 0.03645 1.96995 A25 1.90583 -0.00010 -0.01857 0.00000 -0.01929 1.88654 A26 1.88829 -0.01122 0.00055 0.00000 0.00162 1.88992 A27 1.90603 -0.00003 -0.01815 0.00000 -0.01883 1.88721 A28 1.93350 0.01051 0.03678 0.00000 0.03638 1.96988 A29 1.89648 -0.00978 -0.03743 0.00000 -0.03893 1.85755 A30 1.93342 0.01051 0.03662 0.00000 0.03621 1.96963 A31 1.85927 -0.06277 -0.10627 0.00000 -0.09761 1.76167 A32 1.88159 0.01817 0.03705 0.00000 0.03616 1.91775 A33 1.88447 0.01770 0.03514 0.00000 0.03440 1.91887 A34 1.88454 0.01765 0.03487 0.00000 0.03415 1.91869 A35 1.88167 0.01812 0.03677 0.00000 0.03590 1.91758 A36 2.06275 -0.01607 -0.04926 0.00000 -0.04997 2.01278 D1 -0.00019 0.00001 0.00005 0.00000 0.00006 -0.00013 D2 3.14146 0.00000 -0.00004 0.00000 -0.00005 3.14141 D3 3.14141 0.00000 -0.00004 0.00000 -0.00005 3.14136 D4 -0.00013 -0.00002 -0.00014 0.00000 -0.00015 -0.00028 D5 0.00019 -0.00001 -0.00004 0.00000 -0.00005 0.00014 D6 -3.14141 -0.00001 -0.00006 0.00000 -0.00006 -3.14147 D7 -3.14140 0.00001 0.00008 0.00000 0.00008 -3.14132 D8 0.00018 0.00001 0.00007 0.00000 0.00007 0.00025 D9 2.10600 0.00599 0.03425 0.00000 0.03382 2.13982 D10 0.00009 0.00001 0.00011 0.00000 0.00012 0.00020 D11 -2.10580 -0.00594 -0.03397 0.00000 -0.03352 -2.13932 D12 -1.03559 0.00598 0.03414 0.00000 0.03371 -1.00189 D13 -3.14151 -0.00001 0.00000 0.00000 0.00000 -3.14151 D14 1.03579 -0.00596 -0.03408 0.00000 -0.03364 1.00216 D15 0.00009 -0.00001 -0.00003 0.00000 -0.00004 0.00005 D16 -3.14146 -0.00001 -0.00005 0.00000 -0.00006 -3.14152 D17 -3.14157 0.00002 0.00010 0.00000 0.00009 -3.14148 D18 0.00006 0.00001 0.00008 0.00000 0.00008 0.00014 D19 -2.10569 -0.00593 -0.03390 0.00000 -0.03346 -2.13915 D20 0.00013 0.00001 0.00011 0.00000 0.00012 0.00025 D21 2.10598 0.00599 0.03418 0.00000 0.03377 2.13974 D22 1.03596 -0.00595 -0.03402 0.00000 -0.03358 1.00239 D23 -3.14140 -0.00001 0.00000 0.00000 0.00000 -3.14140 D24 -1.03555 0.00597 0.03407 0.00000 0.03365 -1.00191 D25 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D26 3.14158 0.00000 0.00000 0.00000 0.00001 3.14158 D27 3.14155 0.00000 0.00003 0.00000 0.00003 3.14158 D28 -0.00006 0.00000 0.00002 0.00000 0.00002 -0.00003 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 3.14146 0.00000 0.00002 0.00000 0.00002 3.14148 D31 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D32 -0.00012 0.00000 0.00002 0.00000 0.00002 -0.00010 D33 -0.00010 0.00000 0.00002 0.00000 0.00002 -0.00009 D34 3.14149 0.00001 0.00003 0.00000 0.00003 3.14152 D35 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14156 D36 0.00004 0.00000 0.00001 0.00000 0.00001 0.00005 D37 -0.00001 0.00000 -0.00004 0.00000 -0.00004 -0.00004 D38 -2.01911 0.00213 -0.00633 0.00000 -0.00632 -2.02543 D39 2.01717 -0.00195 0.00726 0.00000 0.00734 2.02451 D40 -2.08874 0.00080 0.00019 0.00000 0.00022 -2.08851 D41 2.17534 0.00294 -0.00610 0.00000 -0.00605 2.16929 D42 -0.07156 -0.00114 0.00749 0.00000 0.00760 -0.06395 D43 2.08851 -0.00089 -0.00069 0.00000 -0.00077 2.08774 D44 0.06941 0.00124 -0.00698 0.00000 -0.00705 0.06236 D45 -2.17749 -0.00284 0.00661 0.00000 0.00661 -2.17088 D46 -0.00007 0.00000 -0.00004 0.00000 -0.00004 -0.00011 D47 2.01704 -0.00192 0.00743 0.00000 0.00753 2.02457 D48 -2.01914 0.00210 -0.00650 0.00000 -0.00650 -2.02563 D49 2.08842 -0.00088 -0.00067 0.00000 -0.00075 2.08767 D50 -2.17765 -0.00280 0.00680 0.00000 0.00681 -2.17083 D51 0.06936 0.00122 -0.00713 0.00000 -0.00721 0.06215 D52 -2.08878 0.00079 0.00017 0.00000 0.00020 -2.08858 D53 -0.07166 -0.00112 0.00764 0.00000 0.00777 -0.06389 D54 2.17534 0.00289 -0.00629 0.00000 -0.00625 2.16909 Item Value Threshold Converged? Maximum Force 0.235462 0.000450 NO RMS Force 0.035481 0.000300 NO Maximum Displacement 0.440485 0.001800 NO RMS Displacement 0.096960 0.001200 NO Predicted change in Energy=-6.241020D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.785523 -2.584358 -0.168399 2 6 0 -2.316641 -2.584396 -0.168756 3 6 0 -1.630044 -1.383379 -0.168875 4 6 0 -2.356732 -0.175781 -0.168584 5 6 0 -3.745286 -0.175741 -0.168176 6 6 0 -4.472049 -1.383300 -0.168029 7 6 0 -4.348894 -4.033604 -0.168658 8 6 0 -1.753326 -4.033588 -0.168878 9 1 0 -0.538498 -1.362822 -0.169210 10 1 0 -1.812551 0.772556 -0.168668 11 1 0 -4.289449 0.772605 -0.167848 12 1 0 -5.563595 -1.362610 -0.167642 13 1 0 -5.022177 -4.152979 0.745458 14 1 0 -1.080285 -4.152368 0.745502 15 16 0 -3.051400 -5.104623 -0.168946 16 8 0 -3.052440 -5.893027 -1.414709 17 8 0 -3.050217 -5.893449 1.076551 18 1 0 -5.022095 -4.151933 -1.083067 19 1 0 -1.080125 -4.152906 -1.082974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468882 0.000000 3 C 2.467477 1.383422 0.000000 4 C 2.800480 2.408949 1.409386 0.000000 5 C 2.408953 2.800472 2.435701 1.388554 0.000000 6 C 1.383423 2.467471 2.842005 2.435707 1.409391 7 C 1.554895 2.496048 3.796819 4.341833 3.904798 8 C 2.496016 1.554826 2.653075 3.904712 4.341761 9 H 3.469197 2.157322 1.091740 2.171415 3.419452 10 H 3.893777 3.394589 2.163647 1.093378 2.152843 11 H 3.394575 3.893767 3.423551 2.152866 1.093377 12 H 2.157362 3.469218 3.933606 3.419435 2.171383 13 H 2.196592 3.258246 4.473617 4.874236 4.275932 14 H 3.257635 2.196129 2.967427 4.275292 4.873459 15 S 2.625009 2.625151 3.983455 4.977555 4.977485 16 O 3.610816 3.611210 4.890014 5.892686 5.892473 17 O 3.611185 3.610921 4.889652 5.892623 5.892762 18 H 2.196137 3.257701 4.472879 4.873420 4.275204 19 H 3.258215 2.196586 2.967872 4.275904 4.874195 6 7 8 9 10 6 C 0.000000 7 C 2.653163 0.000000 8 C 3.796773 2.595569 0.000000 9 H 3.933605 4.653192 2.934075 0.000000 10 H 3.423543 5.434355 4.806510 2.486575 0.000000 11 H 2.163624 4.806576 5.434281 4.316212 2.476898 12 H 1.091742 2.934231 4.653201 5.025098 4.316164 13 H 2.967864 1.141564 3.396418 5.359568 5.949641 14 H 4.472845 3.396115 1.141571 2.985264 5.062292 15 S 3.983276 1.682431 1.682888 4.507300 6.006329 16 O 4.889493 2.586676 2.587915 5.328596 6.893472 17 O 4.889992 2.587688 2.586909 5.327967 6.893331 18 H 2.967351 1.141641 3.396262 5.358817 5.948773 19 H 4.473588 3.396330 1.141493 2.985446 5.062863 11 12 13 14 15 11 H 0.000000 12 H 2.486481 0.000000 13 H 5.062844 2.985472 0.000000 14 H 5.948807 5.358792 3.941892 0.000000 15 S 6.006211 4.507083 2.371861 2.372404 0.000000 16 O 6.893149 5.327829 3.402052 3.403792 1.474282 17 O 6.893511 5.328564 2.650940 2.649827 1.474283 18 H 5.062161 2.985222 1.828526 4.345288 2.372103 19 H 5.949611 5.359579 4.345450 1.828476 2.372159 16 17 18 19 16 O 0.000000 17 O 2.491261 0.000000 18 H 2.649705 3.403693 0.000000 19 H 2.651056 3.402102 3.941970 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 0.732417 -0.734404 -0.000317 2 6 0 0.732491 0.734478 0.000041 3 6 0 1.933560 1.420984 0.000159 4 6 0 3.141103 0.694204 -0.000132 5 6 0 3.141037 -0.694350 -0.000539 6 6 0 1.933423 -1.421021 -0.000687 7 6 0 -0.716871 -1.297665 -0.000058 8 6 0 -0.716659 1.297904 0.000162 9 1 0 1.954200 2.512529 0.000494 10 1 0 4.089482 1.238313 -0.000048 11 1 0 4.089342 -1.238585 -0.000868 12 1 0 1.954030 -2.512569 -0.001074 13 1 0 -0.836298 -1.970938 -0.914174 14 1 0 -0.835388 1.970953 -0.914218 15 16 0 -1.787792 -0.000089 0.000231 16 8 0 -2.576196 -0.001069 1.245993 17 8 0 -2.576618 0.001154 -1.245266 18 1 0 -0.835252 -1.970856 0.914351 19 1 0 -0.835925 1.971113 0.914258 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5539752 0.6623250 0.5911504 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 339.7601985440 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: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\chelotropic product pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000435 -0.000060 -0.000011 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.829548589941E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9976 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 0.026686225 -0.029745980 0.000003090 2 6 -0.026682672 -0.029748720 -0.000014420 3 6 0.001438366 -0.010824556 -0.000002825 4 6 -0.001024121 0.002431316 -0.000000696 5 6 0.001021417 0.002424782 0.000012736 6 6 -0.001442913 -0.010828906 -0.000005463 7 6 -0.038848659 0.063068829 0.000045518 8 6 0.038646250 0.062905487 -0.000023492 9 1 -0.001449617 -0.000069482 0.000002093 10 1 -0.000392243 -0.001560363 -0.000000816 11 1 0.000395587 -0.001558360 -0.000004444 12 1 0.001451241 -0.000075194 -0.000002455 13 1 0.004864775 0.001071629 -0.012553849 14 1 -0.004878252 0.001010631 -0.012562668 15 16 0.000209157 -0.072480244 -0.000011895 16 8 0.000054067 0.010949307 0.010619855 17 8 -0.000069205 0.010953929 -0.010616814 18 1 0.004882435 0.001010408 0.012571604 19 1 -0.004861839 0.001065487 0.012544943 ------------------------------------------------------------------- Cartesian Forces: Max 0.072480244 RMS 0.019122064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037732975 RMS 0.009036583 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01632 0.01673 0.02058 0.02085 0.02129 Eigenvalues --- 0.02135 0.02188 0.02224 0.02239 0.04503 Eigenvalues --- 0.05721 0.06768 0.08153 0.08203 0.09004 Eigenvalues --- 0.09930 0.10095 0.10185 0.12229 0.12268 Eigenvalues --- 0.12898 0.15862 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22569 0.23460 0.24075 Eigenvalues --- 0.24647 0.33641 0.33654 0.33792 0.33804 Eigenvalues --- 0.34697 0.35181 0.37230 0.37230 0.37230 Eigenvalues --- 0.37256 0.40827 0.42019 0.43724 0.46223 Eigenvalues --- 0.47661 0.48645 0.58745 1.12080 1.24791 Eigenvalues --- 1.24852 RFO step: Lambda=-1.97454406D-02 EMin= 1.63232043D-02 Quartic linear search produced a step of 0.09763. Iteration 1 RMS(Cart)= 0.03753031 RMS(Int)= 0.00053657 Iteration 2 RMS(Cart)= 0.00081298 RMS(Int)= 0.00011577 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00011577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77579 -0.02328 0.00269 -0.07924 -0.07622 2.69957 R2 2.61429 -0.00757 0.00038 -0.01738 -0.01698 2.59731 R3 2.93833 -0.03669 0.01191 -0.10045 -0.08842 2.84991 R4 2.61429 -0.00756 0.00037 -0.01736 -0.01697 2.59732 R5 2.93819 -0.03666 0.01192 -0.10037 -0.08833 2.84987 R6 2.66335 -0.00045 0.00056 0.00106 0.00160 2.66496 R7 2.06309 -0.00145 -0.00088 -0.00451 -0.00539 2.05770 R8 2.62399 -0.00373 -0.00015 -0.00447 -0.00467 2.61932 R9 2.06619 -0.00155 -0.00085 -0.00481 -0.00566 2.06053 R10 2.66336 -0.00045 0.00056 0.00106 0.00160 2.66496 R11 2.06618 -0.00155 -0.00085 -0.00481 -0.00565 2.06053 R12 2.06309 -0.00145 -0.00088 -0.00451 -0.00539 2.05770 R13 2.15724 -0.01303 0.00880 -0.03271 -0.02391 2.13333 R14 3.17933 0.03773 0.03396 0.04858 0.08232 3.26165 R15 2.15739 -0.01305 0.00881 -0.03276 -0.02395 2.13344 R16 2.15726 -0.01304 0.00880 -0.03274 -0.02393 2.13332 R17 3.18020 0.03750 0.03395 0.04845 0.08219 3.26238 R18 2.15711 -0.01302 0.00879 -0.03269 -0.02390 2.13321 R19 2.78599 -0.01483 0.00964 -0.00946 0.00018 2.78616 R20 2.78599 -0.01483 0.00964 -0.00947 0.00017 2.78617 A1 2.09010 0.00236 -0.00070 0.01048 0.00974 2.09984 A2 1.94153 0.01529 0.00460 0.03600 0.04087 1.98240 A3 2.25156 -0.01765 -0.00390 -0.04648 -0.05061 2.20095 A4 2.09011 0.00234 -0.00071 0.01045 0.00970 2.09980 A5 1.94156 0.01531 0.00461 0.03598 0.04086 1.98241 A6 2.25152 -0.01765 -0.00390 -0.04643 -0.05055 2.20097 A7 2.08054 0.00115 0.00082 -0.00047 0.00041 2.08095 A8 2.10896 -0.00062 -0.00048 -0.00003 -0.00054 2.10842 A9 2.09368 -0.00053 -0.00034 0.00050 0.00013 2.09381 A10 2.11254 -0.00349 -0.00012 -0.00999 -0.01012 2.10242 A11 2.07893 0.00130 0.00000 0.00232 0.00233 2.08125 A12 2.09172 0.00220 0.00011 0.00767 0.00779 2.09951 A13 2.11254 -0.00349 -0.00012 -0.00999 -0.01012 2.10242 A14 2.09176 0.00219 0.00011 0.00765 0.00777 2.09952 A15 2.07888 0.00130 0.00001 0.00234 0.00235 2.08124 A16 2.08054 0.00114 0.00082 -0.00048 0.00039 2.08093 A17 2.10903 -0.00062 -0.00048 -0.00006 -0.00057 2.10846 A18 2.09362 -0.00052 -0.00034 0.00054 0.00017 2.09379 A19 1.88707 0.00330 -0.00185 0.00970 0.00805 1.89512 A20 1.89011 -0.00938 0.00016 -0.02866 -0.02848 1.86162 A21 1.88640 0.00331 -0.00189 0.00984 0.00815 1.89455 A22 1.96971 0.00339 0.00354 0.01764 0.02120 1.99091 A23 1.85746 -0.00366 -0.00381 -0.02546 -0.02952 1.82794 A24 1.96995 0.00335 0.00356 0.01733 0.02091 1.99087 A25 1.88654 0.00330 -0.00188 0.00986 0.00817 1.89471 A26 1.88992 -0.00934 0.00016 -0.02864 -0.02847 1.86144 A27 1.88721 0.00329 -0.00184 0.00972 0.00808 1.89529 A28 1.96988 0.00334 0.00355 0.01729 0.02087 1.99074 A29 1.85755 -0.00366 -0.00380 -0.02543 -0.02949 1.82806 A30 1.96963 0.00337 0.00354 0.01761 0.02116 1.99079 A31 1.76167 -0.01189 -0.00953 -0.01468 -0.02477 1.73689 A32 1.91775 0.00242 0.00353 -0.00166 0.00201 1.91976 A33 1.91887 0.00234 0.00336 -0.00225 0.00128 1.92015 A34 1.91869 0.00235 0.00333 -0.00219 0.00131 1.92000 A35 1.91758 0.00243 0.00351 -0.00161 0.00204 1.91962 A36 2.01278 0.00078 -0.00488 0.01800 0.01288 2.02566 D1 -0.00013 0.00001 0.00001 0.00009 0.00010 -0.00003 D2 3.14141 0.00000 0.00000 -0.00001 -0.00002 3.14140 D3 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D4 -0.00028 -0.00001 -0.00001 -0.00010 -0.00012 -0.00040 D5 0.00014 -0.00001 0.00000 -0.00010 -0.00011 0.00003 D6 -3.14147 0.00000 -0.00001 -0.00008 -0.00009 -3.14156 D7 -3.14132 0.00000 0.00001 -0.00001 0.00000 -3.14133 D8 0.00025 0.00000 0.00001 0.00001 0.00002 0.00027 D9 2.13982 0.00047 0.00330 0.01010 0.01336 2.15319 D10 0.00020 0.00000 0.00001 0.00006 0.00008 0.00028 D11 -2.13932 -0.00044 -0.00327 -0.00969 -0.01292 -2.15224 D12 -1.00189 0.00046 0.00329 0.01001 0.01326 -0.98862 D13 -3.14151 -0.00001 0.00000 -0.00003 -0.00002 -3.14153 D14 1.00216 -0.00044 -0.00328 -0.00978 -0.01303 0.98913 D15 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D16 -3.14152 0.00000 -0.00001 -0.00006 -0.00007 -3.14158 D17 -3.14148 0.00000 0.00001 0.00008 0.00008 -3.14140 D18 0.00014 0.00000 0.00001 0.00005 0.00006 0.00020 D19 -2.13915 -0.00044 -0.00327 -0.00966 -0.01288 -2.15203 D20 0.00025 0.00000 0.00001 0.00007 0.00008 0.00033 D21 2.13974 0.00047 0.00330 0.01007 0.01333 2.15308 D22 1.00239 -0.00044 -0.00328 -0.00977 -0.01300 0.98938 D23 -3.14140 -0.00001 0.00000 -0.00004 -0.00004 -3.14144 D24 -1.00191 0.00046 0.00328 0.00997 0.01321 -0.98869 D25 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D26 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D27 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D28 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D29 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D30 3.14148 0.00000 0.00000 0.00007 0.00007 3.14155 D31 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D32 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00004 D33 -0.00009 0.00000 0.00000 0.00007 0.00007 -0.00001 D34 3.14152 0.00000 0.00000 0.00005 0.00005 3.14158 D35 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D36 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00002 D37 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D38 -2.02543 0.00230 -0.00062 0.01040 0.00988 -2.01555 D39 2.02451 -0.00225 0.00072 -0.01004 -0.00939 2.01512 D40 -2.08851 0.00008 0.00002 -0.00380 -0.00367 -2.09219 D41 2.16929 0.00238 -0.00059 0.00663 0.00623 2.17551 D42 -0.06395 -0.00216 0.00074 -0.01381 -0.01304 -0.07700 D43 2.08774 -0.00009 -0.00008 0.00374 0.00356 2.09130 D44 0.06236 0.00220 -0.00069 0.01417 0.01346 0.07582 D45 -2.17088 -0.00234 0.00065 -0.00627 -0.00581 -2.17669 D46 -0.00011 0.00000 0.00000 -0.00002 -0.00003 -0.00014 D47 2.02457 -0.00225 0.00073 -0.01007 -0.00941 2.01516 D48 -2.02563 0.00230 -0.00063 0.01044 0.00990 -2.01573 D49 2.08767 -0.00009 -0.00007 0.00375 0.00357 2.09124 D50 -2.17083 -0.00234 0.00067 -0.00630 -0.00581 -2.17665 D51 0.06215 0.00221 -0.00070 0.01422 0.01349 0.07565 D52 -2.08858 0.00008 0.00002 -0.00381 -0.00369 -2.09227 D53 -0.06389 -0.00217 0.00076 -0.01386 -0.01307 -0.07697 D54 2.16909 0.00238 -0.00061 0.00666 0.00624 2.17533 Item Value Threshold Converged? Maximum Force 0.037733 0.000450 NO RMS Force 0.009037 0.000300 NO Maximum Displacement 0.127436 0.001800 NO RMS Displacement 0.037604 0.001200 NO Predicted change in Energy=-1.066828D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.765341 -2.608905 -0.168341 2 6 0 -2.336791 -2.608945 -0.168843 3 6 0 -1.643110 -1.422399 -0.168980 4 6 0 -2.357985 -0.206787 -0.168612 5 6 0 -3.744069 -0.206759 -0.168101 6 6 0 -4.458993 -1.422346 -0.167955 7 6 0 -4.368744 -3.991036 -0.168579 8 6 0 -1.733456 -3.991084 -0.168949 9 1 0 -0.554262 -1.413043 -0.169369 10 1 0 -1.807952 0.734703 -0.168731 11 1 0 -4.294079 0.734745 -0.167778 12 1 0 -5.547842 -1.412927 -0.167539 13 1 0 -5.051761 -4.085543 0.725287 14 1 0 -1.050867 -4.085238 0.725274 15 16 0 -3.051373 -5.106198 -0.168945 16 8 0 -3.051859 -5.886620 -1.419833 17 8 0 -3.050805 -5.887025 1.081692 18 1 0 -5.051507 -4.084693 -1.062802 19 1 0 -1.050532 -4.085605 -1.062804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428550 0.000000 3 C 2.431391 1.374440 0.000000 4 C 2.784030 2.402252 1.410234 0.000000 5 C 2.402241 2.784050 2.427306 1.386084 0.000000 6 C 1.374437 2.431411 2.815883 2.427306 1.410237 7 C 1.508105 2.457439 3.745261 4.285288 3.835489 8 C 2.457432 1.508085 2.570273 3.835484 4.285286 9 H 3.426531 2.146530 1.088888 2.169902 3.410278 10 H 3.874415 3.385212 2.163391 1.090386 2.152882 11 H 3.385197 3.874434 3.417734 2.152891 1.090385 12 H 2.146549 3.426559 3.904744 3.410273 2.169894 13 H 2.152651 3.217276 4.417120 4.806270 4.189650 14 H 3.216593 2.152321 2.870741 4.189269 4.805628 15 S 2.597349 2.597479 3.943803 4.948234 4.948165 16 O 3.580321 3.580426 4.845460 5.857262 5.857202 17 O 3.580393 3.580427 4.845479 5.857334 5.857305 18 H 2.152262 3.216625 4.416322 4.805496 4.189064 19 H 3.217280 2.152709 2.871017 4.189779 4.806359 6 7 8 9 10 6 C 0.000000 7 C 2.570275 0.000000 8 C 3.745259 2.635288 0.000000 9 H 3.904742 4.603946 2.834923 0.000000 10 H 3.417730 5.374967 4.726374 2.486877 0.000000 11 H 2.163386 4.726371 5.374964 4.312682 2.486127 12 H 1.088890 2.834946 4.603958 4.993580 4.312667 13 H 2.870866 1.128911 3.437982 5.307557 5.878464 14 H 4.416353 3.437463 1.128905 2.861403 4.960268 15 S 3.943623 1.725993 1.726379 4.458134 5.971786 16 O 4.845304 2.625463 2.626015 5.273949 6.852334 17 O 4.845407 2.625816 2.625662 5.273935 6.852410 18 H 2.870526 1.128969 3.437615 5.306708 5.877635 19 H 4.417161 3.437894 1.128848 2.861310 4.960688 11 12 13 14 15 11 H 0.000000 12 H 2.486849 0.000000 13 H 4.960526 2.861137 0.000000 14 H 5.877771 5.306707 4.000894 0.000000 15 S 5.971677 4.457870 2.417217 2.417439 0.000000 16 O 6.852242 5.273717 3.441660 3.442445 1.474375 17 O 6.852352 5.273833 2.715913 2.715367 1.474375 18 H 4.960015 2.861149 1.788089 4.382047 2.417227 19 H 5.878558 5.307589 4.382591 1.788078 2.417429 16 17 18 19 16 O 0.000000 17 O 2.501525 0.000000 18 H 2.715327 3.442391 0.000000 19 H 2.715960 3.441666 4.000975 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 0.713039 -0.714220 -0.000147 2 6 0 0.713099 0.714329 0.000077 3 6 0 1.899695 1.407927 0.000226 4 6 0 3.115256 0.692966 0.000146 5 6 0 3.115187 -0.693118 -0.000096 6 6 0 1.899549 -1.407956 -0.000252 7 6 0 -0.669135 -1.317526 0.000038 8 6 0 -0.668997 1.317761 -0.000104 9 1 0 1.909126 2.496774 0.000405 10 1 0 4.056785 1.242933 0.000274 11 1 0 4.056652 -1.243194 -0.000196 12 1 0 1.908891 -2.496806 -0.000456 13 1 0 -0.763580 -2.000710 -0.893707 14 1 0 -0.762993 2.000184 -0.894470 15 16 0 -1.784204 -0.000077 0.000011 16 8 0 -2.564780 -0.000265 1.250803 17 8 0 -2.564877 0.000304 -1.250722 18 1 0 -0.762950 -2.000109 0.894382 19 1 0 -0.763580 2.000866 0.893607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5511860 0.6735141 0.6002679 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 340.9363702308 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: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\chelotropic product pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000127 0.000061 -0.000002 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.963045804725E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9972 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 0.007204774 -0.017880519 -0.000001635 2 6 -0.007194179 -0.017886067 -0.000004847 3 6 0.006956607 0.008116210 -0.000002941 4 6 0.003411218 0.001092181 -0.000002654 5 6 -0.003413176 0.001089823 0.000005868 6 6 -0.006956602 0.008120364 0.000004513 7 6 -0.023465586 0.026835396 -0.000003613 8 6 0.023307150 0.026724559 0.000012923 9 1 0.000387244 0.000605069 -0.000000047 10 1 0.000030966 -0.000331584 -0.000000079 11 1 -0.000029698 -0.000331079 -0.000001165 12 1 -0.000385349 0.000603373 -0.000000538 13 1 0.003639071 -0.002739545 -0.006848547 14 1 -0.003624777 -0.002768990 -0.006853306 15 16 0.000146506 -0.052763411 -0.000008239 16 8 0.000016209 0.013510619 0.015295004 17 8 -0.000028643 0.013515790 -0.015290695 18 1 0.003631411 -0.002775824 0.006860108 19 1 -0.003633146 -0.002736364 0.006839891 ------------------------------------------------------------------- Cartesian Forces: Max 0.052763411 RMS 0.011405455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020128259 RMS 0.004573186 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.33D-02 DEPred=-1.07D-02 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 8.4853D-01 7.0865D-01 Trust test= 1.25D+00 RLast= 2.36D-01 DXMaxT set to 7.09D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01625 0.01682 0.02024 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02224 0.02240 0.04456 Eigenvalues --- 0.05734 0.06857 0.08000 0.08225 0.08985 Eigenvalues --- 0.09761 0.09946 0.10154 0.12252 0.12289 Eigenvalues --- 0.12628 0.15612 0.15980 0.16000 0.16000 Eigenvalues --- 0.16004 0.21444 0.22000 0.22573 0.24091 Eigenvalues --- 0.24658 0.29284 0.33654 0.33682 0.33804 Eigenvalues --- 0.33813 0.35221 0.37075 0.37230 0.37230 Eigenvalues --- 0.37230 0.38007 0.41937 0.43704 0.46197 Eigenvalues --- 0.47667 0.51864 0.59630 1.11877 1.22507 Eigenvalues --- 1.24792 RFO step: Lambda=-4.58660391D-03 EMin= 1.62535394D-02 Quartic linear search produced a step of 0.33660. Iteration 1 RMS(Cart)= 0.01213870 RMS(Int)= 0.00028618 Iteration 2 RMS(Cart)= 0.00029893 RMS(Int)= 0.00018458 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69957 0.00256 -0.02565 0.01234 -0.01295 2.68662 R2 2.59731 0.01159 -0.00572 0.03342 0.02773 2.62504 R3 2.84991 -0.00649 -0.02976 -0.00799 -0.03761 2.81229 R4 2.59732 0.01159 -0.00571 0.03342 0.02773 2.62505 R5 2.84987 -0.00649 -0.02973 -0.00803 -0.03762 2.81224 R6 2.66496 0.00096 0.00054 0.00293 0.00345 2.66841 R7 2.05770 0.00039 -0.00181 0.00177 -0.00005 2.05765 R8 2.61932 0.00404 -0.00157 0.01176 0.01015 2.62947 R9 2.06053 -0.00027 -0.00190 -0.00077 -0.00267 2.05786 R10 2.66496 0.00096 0.00054 0.00293 0.00345 2.66841 R11 2.06053 -0.00027 -0.00190 -0.00077 -0.00267 2.05786 R12 2.05770 0.00039 -0.00181 0.00176 -0.00005 2.05765 R13 2.13333 -0.00740 -0.00805 -0.01852 -0.02656 2.10677 R14 3.26165 0.01840 0.02771 0.03314 0.06060 3.32225 R15 2.13344 -0.00740 -0.00806 -0.01852 -0.02658 2.10686 R16 2.13332 -0.00739 -0.00806 -0.01849 -0.02655 2.10677 R17 3.26238 0.01824 0.02766 0.03301 0.06043 3.32281 R18 2.13321 -0.00738 -0.00804 -0.01849 -0.02653 2.10668 R19 2.78616 -0.02013 0.00006 -0.01611 -0.01605 2.77011 R20 2.78617 -0.02013 0.00006 -0.01611 -0.01606 2.77011 A1 2.09984 -0.00119 0.00328 -0.00323 -0.00003 2.09981 A2 1.98240 0.00494 0.01376 0.00944 0.02353 2.00593 A3 2.20095 -0.00376 -0.01704 -0.00620 -0.02350 2.17745 A4 2.09980 -0.00119 0.00326 -0.00322 -0.00003 2.09977 A5 1.98241 0.00495 0.01375 0.00943 0.02351 2.00593 A6 2.20097 -0.00376 -0.01702 -0.00621 -0.02348 2.17749 A7 2.08095 0.00034 0.00014 -0.00045 -0.00024 2.08071 A8 2.10842 0.00045 -0.00018 0.00527 0.00505 2.11348 A9 2.09381 -0.00079 0.00004 -0.00482 -0.00481 2.08900 A10 2.10242 0.00085 -0.00340 0.00367 0.00027 2.10270 A11 2.08125 -0.00063 0.00078 -0.00304 -0.00226 2.07899 A12 2.09951 -0.00023 0.00262 -0.00063 0.00198 2.10149 A13 2.10242 0.00085 -0.00341 0.00367 0.00027 2.10269 A14 2.09952 -0.00023 0.00261 -0.00064 0.00197 2.10149 A15 2.08124 -0.00062 0.00079 -0.00303 -0.00224 2.07900 A16 2.08093 0.00034 0.00013 -0.00044 -0.00024 2.08069 A17 2.10846 0.00045 -0.00019 0.00525 0.00503 2.11349 A18 2.09379 -0.00078 0.00006 -0.00481 -0.00479 2.08900 A19 1.89512 0.00338 0.00271 0.02898 0.03160 1.92672 A20 1.86162 -0.00384 -0.00959 -0.01058 -0.02010 1.84152 A21 1.89455 0.00340 0.00274 0.02913 0.03177 1.92632 A22 1.99091 -0.00061 0.00714 -0.01893 -0.01167 1.97924 A23 1.82794 -0.00111 -0.00994 -0.00428 -0.01504 1.81290 A24 1.99087 -0.00063 0.00704 -0.01899 -0.01182 1.97904 A25 1.89471 0.00338 0.00275 0.02908 0.03173 1.92645 A26 1.86144 -0.00380 -0.00958 -0.01052 -0.02005 1.84140 A27 1.89529 0.00337 0.00272 0.02893 0.03156 1.92684 A28 1.99074 -0.00063 0.00702 -0.01896 -0.01182 1.97893 A29 1.82806 -0.00111 -0.00992 -0.00431 -0.01505 1.81302 A30 1.99079 -0.00062 0.00712 -0.01890 -0.01166 1.97913 A31 1.73689 -0.00226 -0.00834 0.00223 -0.00689 1.73000 A32 1.91976 -0.00016 0.00068 -0.00650 -0.00572 1.91404 A33 1.92015 -0.00018 0.00043 -0.00662 -0.00608 1.91407 A34 1.92000 -0.00017 0.00044 -0.00656 -0.00601 1.91400 A35 1.91962 -0.00016 0.00069 -0.00644 -0.00565 1.91397 A36 2.02566 0.00224 0.00434 0.02075 0.02500 2.05066 D1 -0.00003 0.00000 0.00003 -0.00008 -0.00004 -0.00007 D2 3.14140 0.00000 -0.00001 -0.00003 -0.00004 3.14136 D3 3.14136 0.00000 0.00000 -0.00001 -0.00001 3.14134 D4 -0.00040 0.00000 -0.00004 0.00003 -0.00001 -0.00041 D5 0.00003 0.00000 -0.00004 0.00005 0.00001 0.00004 D6 -3.14156 0.00000 -0.00003 0.00003 0.00000 -3.14155 D7 -3.14133 0.00000 0.00000 -0.00002 -0.00003 -3.14135 D8 0.00027 0.00000 0.00001 -0.00004 -0.00003 0.00024 D9 2.15319 -0.00107 0.00450 -0.01236 -0.00819 2.14500 D10 0.00028 0.00000 0.00003 -0.00003 0.00000 0.00028 D11 -2.15224 0.00108 -0.00435 0.01229 0.00826 -2.14398 D12 -0.98862 -0.00107 0.00446 -0.01229 -0.00815 -0.99678 D13 -3.14153 0.00000 -0.00001 0.00004 0.00003 -3.14150 D14 0.98913 0.00108 -0.00438 0.01235 0.00830 0.99743 D15 0.00001 0.00000 -0.00001 0.00005 0.00003 0.00004 D16 -3.14158 0.00000 -0.00002 0.00004 0.00002 -3.14156 D17 -3.14140 0.00000 0.00003 0.00000 0.00002 -3.14138 D18 0.00020 0.00000 0.00002 -0.00001 0.00001 0.00021 D19 -2.15203 0.00108 -0.00434 0.01226 0.00825 -2.14378 D20 0.00033 0.00000 0.00003 -0.00003 0.00000 0.00033 D21 2.15308 -0.00107 0.00449 -0.01233 -0.00817 2.14491 D22 0.98938 0.00108 -0.00438 0.01231 0.00826 0.99764 D23 -3.14144 0.00000 -0.00001 0.00002 0.00001 -3.14143 D24 -0.98869 -0.00107 0.00445 -0.01228 -0.00816 -0.99685 D25 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D26 -3.14158 0.00000 0.00001 -0.00001 -0.00001 -3.14159 D27 -3.14158 0.00000 0.00001 0.00001 0.00002 -3.14156 D28 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 D29 -0.00001 0.00000 -0.00001 -0.00004 -0.00004 -0.00005 D30 3.14155 0.00000 0.00002 -0.00002 0.00001 3.14156 D31 3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14156 D32 -0.00004 0.00000 0.00002 0.00001 0.00003 -0.00001 D33 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 D34 3.14158 0.00000 0.00002 0.00002 0.00004 -3.14157 D35 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14159 D36 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 D37 -0.00007 0.00000 -0.00001 0.00001 0.00000 -0.00007 D38 -2.01555 0.00134 0.00332 0.00864 0.01200 -2.00355 D39 2.01512 -0.00133 -0.00316 -0.00853 -0.01173 2.00339 D40 -2.09219 -0.00122 -0.00124 -0.01754 -0.01870 -2.11089 D41 2.17551 0.00012 0.00210 -0.00892 -0.00670 2.16882 D42 -0.07700 -0.00256 -0.00439 -0.02608 -0.03043 -0.10743 D43 2.09130 0.00123 0.00120 0.01772 0.01884 2.11014 D44 0.07582 0.00258 0.00453 0.02635 0.03084 0.10666 D45 -2.17669 -0.00010 -0.00196 0.00919 0.00711 -2.16958 D46 -0.00014 0.00000 -0.00001 0.00001 0.00000 -0.00014 D47 2.01516 -0.00134 -0.00317 -0.00857 -0.01178 2.00338 D48 -2.01573 0.00135 0.00333 0.00868 0.01206 -2.00368 D49 2.09124 0.00124 0.00120 0.01772 0.01884 2.11008 D50 -2.17665 -0.00010 -0.00196 0.00914 0.00706 -2.16959 D51 0.07565 0.00258 0.00454 0.02639 0.03089 0.10654 D52 -2.09227 -0.00123 -0.00124 -0.01754 -0.01870 -2.11096 D53 -0.07697 -0.00256 -0.00440 -0.02612 -0.03048 -0.10745 D54 2.17533 0.00012 0.00210 -0.00887 -0.00664 2.16868 Item Value Threshold Converged? Maximum Force 0.020128 0.000450 NO RMS Force 0.004573 0.000300 NO Maximum Displacement 0.038810 0.001800 NO RMS Displacement 0.012108 0.001200 NO Predicted change in Energy=-3.373757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.761917 -2.624474 -0.168351 2 6 0 -2.340218 -2.624518 -0.168860 3 6 0 -1.639166 -1.425283 -0.169024 4 6 0 -2.355299 -0.208291 -0.168630 5 6 0 -3.746753 -0.208261 -0.168056 6 6 0 -4.462935 -1.425225 -0.167924 7 6 0 -4.389281 -3.973977 -0.168564 8 6 0 -1.712949 -3.974036 -0.168966 9 1 0 -0.550404 -1.410396 -0.169440 10 1 0 -1.804112 0.730886 -0.168763 11 1 0 -4.297898 0.730940 -0.167723 12 1 0 -5.551694 -1.410295 -0.167494 13 1 0 -5.067432 -4.087257 0.709035 14 1 0 -1.035212 -4.087164 0.708975 15 16 0 -3.051333 -5.114448 -0.168942 16 8 0 -3.051551 -5.874776 -1.422219 17 8 0 -3.051122 -5.875161 1.084101 18 1 0 -5.067178 -4.086658 -1.046497 19 1 0 -1.034873 -4.087309 -1.046565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421699 0.000000 3 C 2.438059 1.389114 0.000000 4 C 2.795803 2.416274 1.412061 0.000000 5 C 2.416261 2.795825 2.433735 1.391454 0.000000 6 C 1.389109 2.438080 2.823770 2.433734 1.412062 7 C 1.488201 2.453508 3.749530 4.279891 3.820138 8 C 2.453484 1.488175 2.549820 3.820137 4.279885 9 H 3.433336 2.162759 1.088863 2.168571 3.414934 10 H 3.884770 3.397962 2.162469 1.088972 2.157742 11 H 3.397952 3.884792 3.423179 2.157741 1.088971 12 H 2.162761 3.433354 3.912558 3.414932 2.168571 13 H 2.148001 3.216831 4.428329 4.813765 4.190476 14 H 3.216222 2.147782 2.867273 4.190283 4.813266 15 S 2.589382 2.589486 3.950210 4.955284 4.955228 16 O 3.555456 3.555429 4.833561 5.845109 5.845136 17 O 3.555395 3.555556 4.833772 5.845247 5.845131 18 H 2.147750 3.216273 4.427657 4.813176 4.190125 19 H 3.216817 2.148034 2.867339 4.190594 4.813843 6 7 8 9 10 6 C 0.000000 7 C 2.549816 0.000000 8 C 3.749514 2.676332 0.000000 9 H 3.912559 4.616159 2.814917 0.000000 10 H 3.423179 5.368317 4.705804 2.481304 0.000000 11 H 2.162472 4.705804 5.368310 4.316135 2.493785 12 H 1.088862 2.814901 4.616138 5.001290 4.316136 13 H 2.867208 1.114854 3.469331 5.323612 5.885090 14 H 4.427658 3.468813 1.114857 2.858626 4.957342 15 S 3.950062 1.758061 1.758355 4.469301 5.976913 16 O 4.833607 2.640873 2.641081 5.268384 6.838276 17 O 4.833499 2.640898 2.641052 5.268688 6.838461 18 H 2.867093 1.114902 3.468947 5.322861 5.884449 19 H 4.428353 3.469263 1.114809 2.858308 4.957547 11 12 13 14 15 11 H 0.000000 12 H 2.481309 0.000000 13 H 4.957409 2.858135 0.000000 14 H 5.884543 5.322823 4.032220 0.000000 15 S 5.976829 4.469067 2.427060 2.427096 0.000000 16 O 6.838319 5.268457 3.435294 3.435573 1.465879 17 O 6.838280 5.268243 2.720806 2.720578 1.465878 18 H 4.957145 2.858377 1.755531 4.397548 2.426950 19 H 5.885169 5.323612 4.398143 1.755540 2.427210 16 17 18 19 16 O 0.000000 17 O 2.506319 0.000000 18 H 2.720530 3.435502 0.000000 19 H 2.720871 3.435318 4.032305 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 0.697322 -0.710798 -0.000046 2 6 0 0.697375 0.710901 0.000003 3 6 0 1.896658 1.411871 0.000087 4 6 0 3.113601 0.695655 0.000075 5 6 0 3.113536 -0.695799 -0.000048 6 6 0 1.896523 -1.411899 -0.000098 7 6 0 -0.652224 -1.338071 0.000204 8 6 0 -0.652100 1.338261 -0.000261 9 1 0 1.911619 2.500631 0.000152 10 1 0 4.052815 1.246777 0.000145 11 1 0 4.052699 -1.247008 -0.000087 12 1 0 1.911379 -2.500659 -0.000173 13 1 0 -0.765442 -2.016498 -0.877188 14 1 0 -0.765074 2.015722 -0.878435 15 16 0 -1.792604 -0.000045 0.000008 16 8 0 -2.553086 0.000196 1.253191 17 8 0 -2.553162 -0.000187 -1.253128 18 1 0 -0.765059 -2.015675 0.878343 19 1 0 -0.765435 2.016629 0.877105 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5265105 0.6757688 0.6007820 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 340.8520914501 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: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\chelotropic product pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000084 0.000001 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100354970152 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9971 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 0.000669195 0.003399459 0.000000634 2 6 -0.000666034 0.003403298 -0.000000596 3 6 -0.002761906 0.005715755 0.000001543 4 6 0.002771880 -0.004950952 -0.000001041 5 6 -0.002772312 -0.004950728 0.000000096 6 6 0.002763223 0.005719729 0.000000374 7 6 -0.009033894 0.005518315 -0.000025360 8 6 0.008928773 0.005435505 0.000027261 9 1 -0.000568148 -0.000499507 0.000000150 10 1 -0.000185590 0.000140940 -0.000000148 11 1 0.000185327 0.000140748 0.000000234 12 1 0.000568005 -0.000499197 -0.000000659 13 1 0.000786423 -0.001925319 -0.001162417 14 1 -0.000768660 -0.001933488 -0.001169476 15 16 0.000091594 -0.030286124 -0.000004841 16 8 0.000000445 0.009713701 0.012833949 17 8 -0.000003035 0.009717448 -0.012830536 18 1 0.000775088 -0.001937596 0.001174708 19 1 -0.000780375 -0.001921988 0.001156125 ------------------------------------------------------------------- Cartesian Forces: Max 0.030286124 RMS 0.005696687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016010931 RMS 0.002622487 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -4.05D-03 DEPred=-3.37D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 1.1918D+00 5.2614D-01 Trust test= 1.20D+00 RLast= 1.75D-01 DXMaxT set to 7.09D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01621 0.01687 0.02011 0.02085 0.02128 Eigenvalues --- 0.02135 0.02189 0.02224 0.02240 0.04427 Eigenvalues --- 0.05709 0.06867 0.07740 0.08150 0.08572 Eigenvalues --- 0.09008 0.09648 0.09869 0.12134 0.12309 Eigenvalues --- 0.12515 0.15507 0.16000 0.16000 0.16002 Eigenvalues --- 0.16061 0.21388 0.22000 0.22610 0.24099 Eigenvalues --- 0.24663 0.29042 0.33654 0.33675 0.33804 Eigenvalues --- 0.33885 0.35279 0.37188 0.37230 0.37230 Eigenvalues --- 0.37230 0.38552 0.41947 0.45223 0.47265 Eigenvalues --- 0.47669 0.53269 0.59463 1.11892 1.16248 Eigenvalues --- 1.24792 RFO step: Lambda=-1.19009408D-03 EMin= 1.62062654D-02 Quartic linear search produced a step of 0.35280. Iteration 1 RMS(Cart)= 0.00721274 RMS(Int)= 0.00016971 Iteration 2 RMS(Cart)= 0.00011213 RMS(Int)= 0.00014294 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68662 0.00158 -0.00457 -0.00406 -0.00858 2.67804 R2 2.62504 -0.00003 0.00978 -0.00682 0.00296 2.62800 R3 2.81229 0.00472 -0.01327 0.01116 -0.00209 2.81021 R4 2.62505 -0.00004 0.00978 -0.00683 0.00295 2.62800 R5 2.81224 0.00473 -0.01327 0.01116 -0.00209 2.81015 R6 2.66841 -0.00545 0.00122 -0.01630 -0.01509 2.65332 R7 2.05765 -0.00057 -0.00002 -0.00297 -0.00299 2.05466 R8 2.62947 0.00002 0.00358 -0.00264 0.00094 2.63041 R9 2.05786 0.00003 -0.00094 -0.00025 -0.00119 2.05667 R10 2.66841 -0.00545 0.00122 -0.01631 -0.01509 2.65332 R11 2.05786 0.00003 -0.00094 -0.00025 -0.00119 2.05666 R12 2.05765 -0.00057 -0.00002 -0.00297 -0.00299 2.05466 R13 2.10677 -0.00120 -0.00937 -0.00227 -0.01164 2.09513 R14 3.32225 0.00694 0.02138 0.01288 0.03422 3.35648 R15 2.10686 -0.00120 -0.00938 -0.00228 -0.01166 2.09520 R16 2.10677 -0.00119 -0.00937 -0.00226 -0.01162 2.09515 R17 3.32281 0.00683 0.02132 0.01278 0.03406 3.35687 R18 2.10668 -0.00119 -0.00936 -0.00225 -0.01161 2.09508 R19 2.77011 -0.01601 -0.00566 -0.01293 -0.01859 2.75152 R20 2.77011 -0.01601 -0.00566 -0.01293 -0.01859 2.75152 A1 2.09981 -0.00095 -0.00001 -0.00164 -0.00166 2.09815 A2 2.00593 0.00068 0.00830 0.00151 0.00982 2.01575 A3 2.17745 0.00028 -0.00829 0.00013 -0.00816 2.16928 A4 2.09977 -0.00095 -0.00001 -0.00164 -0.00165 2.09812 A5 2.00593 0.00069 0.00830 0.00151 0.00983 2.01575 A6 2.17749 0.00027 -0.00828 0.00012 -0.00817 2.16931 A7 2.08071 0.00036 -0.00009 0.00147 0.00138 2.08209 A8 2.11348 -0.00069 0.00178 -0.00568 -0.00390 2.10957 A9 2.08900 0.00032 -0.00170 0.00422 0.00252 2.09152 A10 2.10270 0.00059 0.00010 0.00017 0.00027 2.10297 A11 2.07899 -0.00006 -0.00080 0.00184 0.00104 2.08004 A12 2.10149 -0.00053 0.00070 -0.00201 -0.00131 2.10018 A13 2.10269 0.00059 0.00010 0.00017 0.00027 2.10297 A14 2.10149 -0.00053 0.00069 -0.00201 -0.00132 2.10017 A15 2.07900 -0.00006 -0.00079 0.00184 0.00105 2.08004 A16 2.08069 0.00036 -0.00009 0.00147 0.00138 2.08208 A17 2.11349 -0.00069 0.00177 -0.00568 -0.00391 2.10958 A18 2.08900 0.00032 -0.00169 0.00422 0.00253 2.09153 A19 1.92672 0.00134 0.01115 0.01163 0.02262 1.94934 A20 1.84152 -0.00036 -0.00709 -0.00002 -0.00701 1.83451 A21 1.92632 0.00135 0.01121 0.01173 0.02278 1.94910 A22 1.97924 -0.00108 -0.00412 -0.01120 -0.01530 1.96394 A23 1.81290 -0.00001 -0.00530 0.00025 -0.00589 1.80701 A24 1.97904 -0.00108 -0.00417 -0.01114 -0.01529 1.96375 A25 1.92645 0.00134 0.01120 0.01170 0.02274 1.94919 A26 1.84140 -0.00034 -0.00707 0.00000 -0.00697 1.83443 A27 1.92684 0.00133 0.01113 0.01160 0.02258 1.94942 A28 1.97893 -0.00108 -0.00417 -0.01111 -0.01526 1.96366 A29 1.81302 -0.00001 -0.00531 0.00022 -0.00591 1.80710 A30 1.97913 -0.00108 -0.00411 -0.01117 -0.01527 1.96386 A31 1.73000 -0.00067 -0.00243 -0.00300 -0.00566 1.72434 A32 1.91404 -0.00021 -0.00202 -0.00235 -0.00437 1.90967 A33 1.91407 -0.00020 -0.00214 -0.00232 -0.00446 1.90961 A34 1.91400 -0.00020 -0.00212 -0.00230 -0.00443 1.90957 A35 1.91397 -0.00021 -0.00199 -0.00233 -0.00433 1.90963 A36 2.05066 0.00117 0.00882 0.01004 0.01886 2.06953 D1 -0.00007 0.00000 -0.00001 -0.00003 -0.00004 -0.00011 D2 3.14136 0.00000 -0.00001 0.00001 0.00000 3.14136 D3 3.14134 0.00000 -0.00001 0.00002 0.00002 3.14136 D4 -0.00041 0.00000 0.00000 0.00006 0.00006 -0.00035 D5 0.00004 0.00000 0.00000 0.00002 0.00002 0.00007 D6 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14154 D7 -3.14135 0.00000 -0.00001 -0.00004 -0.00004 -3.14140 D8 0.00024 0.00000 -0.00001 -0.00004 -0.00005 0.00018 D9 2.14500 -0.00077 -0.00289 -0.00697 -0.01013 2.13487 D10 0.00028 0.00000 0.00000 -0.00004 -0.00004 0.00023 D11 -2.14398 0.00076 0.00292 0.00676 0.00995 -2.13403 D12 -0.99678 -0.00077 -0.00288 -0.00692 -0.01007 -1.00685 D13 -3.14150 0.00000 0.00001 0.00001 0.00002 -3.14148 D14 0.99743 0.00076 0.00293 0.00681 0.01001 1.00744 D15 0.00004 0.00000 0.00001 0.00002 0.00003 0.00007 D16 -3.14156 0.00000 0.00001 0.00002 0.00003 -3.14154 D17 -3.14138 0.00000 0.00001 -0.00002 -0.00001 -3.14139 D18 0.00021 0.00000 0.00000 -0.00002 -0.00002 0.00019 D19 -2.14378 0.00076 0.00291 0.00673 0.00991 -2.13387 D20 0.00033 0.00000 0.00000 -0.00005 -0.00005 0.00028 D21 2.14491 -0.00076 -0.00288 -0.00694 -0.01010 2.13481 D22 0.99764 0.00076 0.00291 0.00677 0.00996 1.00760 D23 -3.14143 0.00000 0.00000 -0.00001 0.00000 -3.14144 D24 -0.99685 -0.00076 -0.00288 -0.00690 -0.01006 -1.00691 D25 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14156 0.00000 0.00001 -0.00001 0.00000 -3.14156 D28 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D29 -0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00007 D30 3.14156 0.00000 0.00000 -0.00001 0.00000 3.14156 D31 3.14156 0.00000 -0.00001 -0.00001 -0.00002 3.14154 D32 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 D33 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 D34 -3.14157 0.00000 0.00001 0.00000 0.00001 -3.14156 D35 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 D36 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D37 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00005 D38 -2.00355 0.00061 0.00423 0.00479 0.00902 -1.99453 D39 2.00339 -0.00061 -0.00414 -0.00479 -0.00892 1.99447 D40 -2.11089 -0.00078 -0.00660 -0.00781 -0.01432 -2.12521 D41 2.16882 -0.00017 -0.00236 -0.00303 -0.00531 2.16351 D42 -0.10743 -0.00140 -0.01074 -0.01261 -0.02326 -0.13069 D43 2.11014 0.00080 0.00665 0.00800 0.01456 2.12470 D44 0.10666 0.00140 0.01088 0.01278 0.02357 0.13023 D45 -2.16958 0.00018 0.00251 0.00320 0.00562 -2.16396 D46 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 D47 2.00338 -0.00062 -0.00416 -0.00479 -0.00895 1.99443 D48 -2.00368 0.00061 0.00425 0.00480 0.00906 -1.99462 D49 2.11008 0.00080 0.00665 0.00800 0.01455 2.12463 D50 -2.16959 0.00018 0.00249 0.00319 0.00559 -2.16400 D51 0.10654 0.00141 0.01090 0.01278 0.02359 0.13013 D52 -2.11096 -0.00078 -0.00660 -0.00780 -0.01431 -2.12528 D53 -0.10745 -0.00140 -0.01075 -0.01262 -0.02328 -0.13072 D54 2.16868 -0.00017 -0.00234 -0.00302 -0.00527 2.16341 Item Value Threshold Converged? Maximum Force 0.016011 0.000450 NO RMS Force 0.002622 0.000300 NO Maximum Displacement 0.020150 0.001800 NO RMS Displacement 0.007180 0.001200 NO Predicted change in Energy=-8.735110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.759660 -2.622379 -0.168387 2 6 0 -2.342500 -2.622430 -0.168843 3 6 0 -1.642638 -1.420690 -0.168999 4 6 0 -2.355045 -0.210767 -0.168612 5 6 0 -3.746998 -0.210727 -0.168057 6 6 0 -4.459470 -1.420610 -0.167956 7 6 0 -4.399783 -3.964653 -0.168571 8 6 0 -1.702486 -3.964723 -0.168962 9 1 0 -0.555428 -1.408276 -0.169399 10 1 0 -1.805405 0.728584 -0.168737 11 1 0 -4.296578 0.728659 -0.167726 12 1 0 -5.546678 -1.408142 -0.167554 13 1 0 -5.073014 -4.097656 0.702216 14 1 0 -1.029517 -4.097684 0.702052 15 16 0 -3.051301 -5.120672 -0.168939 16 8 0 -3.051443 -5.864129 -1.420866 17 8 0 -3.051199 -5.864498 1.082769 18 1 0 -5.072883 -4.097229 -1.039576 19 1 0 -1.029302 -4.097681 -1.039760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417160 0.000000 3 C 2.434304 1.390678 0.000000 4 C 2.790844 2.411695 1.404078 0.000000 5 C 2.411685 2.790865 2.427414 1.391953 0.000000 6 C 1.390677 2.434324 2.816831 2.427411 1.404078 7 C 1.487097 2.456415 3.751479 4.274648 3.810262 8 C 2.456390 1.487067 2.544737 3.810251 4.274636 9 H 3.426536 2.160509 1.087282 2.161631 3.408848 10 H 3.879184 3.393783 2.155429 1.088341 2.156870 11 H 3.393779 3.879203 3.415128 2.156867 1.088340 12 H 2.160511 3.426551 3.904060 3.408846 2.161632 13 H 2.158540 3.223468 4.437639 4.822199 4.198085 14 H 3.223022 2.158415 2.881136 4.198000 4.821849 15 S 2.596775 2.596847 3.959065 4.959026 4.958988 16 O 3.546720 3.546658 4.826599 5.832119 5.832177 17 O 3.546639 3.546801 4.826842 5.832260 5.832138 18 H 2.158404 3.223073 4.437155 4.821805 4.197906 19 H 3.223454 2.158553 2.881092 4.198165 4.822256 6 7 8 9 10 6 C 0.000000 7 C 2.544743 0.000000 8 C 3.751462 2.697297 0.000000 9 H 3.904062 4.616723 2.801993 0.000000 10 H 3.415128 5.362581 4.694435 2.475604 0.000000 11 H 2.155433 4.694447 5.362569 4.308445 2.491174 12 H 1.087280 2.801985 4.616700 4.991251 4.308448 13 H 2.881009 1.108693 3.483832 5.329265 5.893083 14 H 4.437140 3.483442 1.108707 2.866549 4.965193 15 S 3.958965 1.776171 1.776379 4.473396 5.980473 16 O 4.826716 2.644668 2.644749 5.258412 6.825270 17 O 4.826560 2.644606 2.644807 5.258776 6.825467 18 H 2.881022 1.108733 3.483547 5.328703 5.892643 19 H 4.437657 3.483792 1.108667 2.866180 4.965265 11 12 13 14 15 11 H 0.000000 12 H 2.475615 0.000000 13 H 4.965176 2.866067 0.000000 14 H 5.892690 5.328658 4.043497 0.000000 15 S 5.980417 4.473230 2.427508 2.427496 0.000000 16 O 6.825363 5.258594 3.422668 3.422762 1.456040 17 O 6.825279 5.258310 2.711879 2.711785 1.456039 18 H 4.965075 2.866373 1.741791 4.402508 2.427393 19 H 5.893140 5.329263 4.402963 1.741812 2.427616 16 17 18 19 16 O 0.000000 17 O 2.503636 0.000000 18 H 2.711740 3.422688 0.000000 19 H 2.711943 3.422695 4.043581 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 0.697248 -0.708542 0.000000 2 6 0 0.697286 0.708618 -0.000022 3 6 0 1.899070 1.408404 0.000046 4 6 0 3.108948 0.695922 0.000048 5 6 0 3.108901 -0.696031 -0.000038 6 6 0 1.898973 -1.408427 -0.000047 7 6 0 -0.645067 -1.348580 0.000235 8 6 0 -0.644967 1.348716 -0.000283 9 1 0 1.911552 2.495614 0.000081 10 1 0 4.048334 1.245503 0.000103 11 1 0 4.048252 -1.245671 -0.000068 12 1 0 1.911372 -2.495637 -0.000082 13 1 0 -0.778005 -2.022097 -0.870341 14 1 0 -0.777779 2.021400 -0.871541 15 16 0 -1.801001 -0.000026 0.000006 16 8 0 -2.544612 0.000300 1.251842 17 8 0 -2.544673 -0.000300 -1.251793 18 1 0 -0.777792 -2.021378 0.871450 19 1 0 -0.777990 2.022202 0.870271 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5233458 0.6769092 0.6012803 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0030159275 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: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\chelotropic product pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000000 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101391790522 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9971 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 -0.001958122 0.001088060 -0.000000321 2 6 0.001954108 0.001094868 0.000000960 3 6 -0.000040418 0.002388705 0.000001685 4 6 0.002589685 -0.000389062 -0.000000753 5 6 -0.002588907 -0.000388054 -0.000000525 6 6 0.000042811 0.002387670 -0.000000361 7 6 -0.000738607 -0.001883683 -0.000024795 8 6 0.000673597 -0.001945747 0.000023931 9 1 0.000589487 -0.000575765 -0.000000105 10 1 -0.000045048 0.000854192 0.000000094 11 1 0.000044516 0.000853898 0.000000660 12 1 -0.000589795 -0.000575317 -0.000000160 13 1 -0.000263320 -0.000272093 0.001082620 14 1 0.000274322 -0.000271390 0.001072662 15 16 0.000058268 -0.011258727 -0.000002117 16 8 -0.000003260 0.004716813 0.007455310 17 8 0.000003999 0.004718717 -0.007453325 18 1 -0.000270384 -0.000273230 -0.001070656 19 1 0.000267067 -0.000269853 -0.001084804 ------------------------------------------------------------------- Cartesian Forces: Max 0.011258727 RMS 0.002420499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008818617 RMS 0.001414521 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.04D-03 DEPred=-8.74D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 1.1918D+00 3.3438D-01 Trust test= 1.19D+00 RLast= 1.11D-01 DXMaxT set to 7.09D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01618 0.01689 0.02003 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02224 0.02240 0.04411 Eigenvalues --- 0.05683 0.06851 0.07864 0.08042 0.08044 Eigenvalues --- 0.09049 0.09599 0.09887 0.12055 0.12349 Eigenvalues --- 0.12428 0.15426 0.16000 0.16000 0.16007 Eigenvalues --- 0.16028 0.21877 0.22000 0.22758 0.24105 Eigenvalues --- 0.24664 0.28805 0.33654 0.33701 0.33804 Eigenvalues --- 0.33927 0.35307 0.37180 0.37230 0.37230 Eigenvalues --- 0.37230 0.38145 0.41933 0.45371 0.46734 Eigenvalues --- 0.47664 0.53218 0.59872 0.98865 1.11892 Eigenvalues --- 1.24792 RFO step: Lambda=-2.63980532D-04 EMin= 1.61837401D-02 Quartic linear search produced a step of 0.21893. Iteration 1 RMS(Cart)= 0.00347017 RMS(Int)= 0.00002610 Iteration 2 RMS(Cart)= 0.00000820 RMS(Int)= 0.00002514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67804 0.00292 -0.00188 0.00567 0.00379 2.68183 R2 2.62800 0.00213 0.00065 0.00425 0.00489 2.63289 R3 2.81021 0.00332 -0.00046 0.00468 0.00422 2.81443 R4 2.62800 0.00213 0.00065 0.00425 0.00490 2.63290 R5 2.81015 0.00333 -0.00046 0.00470 0.00424 2.81439 R6 2.65332 0.00052 -0.00330 0.00276 -0.00054 2.65278 R7 2.05466 0.00058 -0.00065 0.00206 0.00140 2.05607 R8 2.63041 0.00278 0.00021 0.00646 0.00667 2.63708 R9 2.05667 0.00071 -0.00026 0.00230 0.00204 2.05871 R10 2.65332 0.00052 -0.00330 0.00276 -0.00054 2.65278 R11 2.05666 0.00071 -0.00026 0.00230 0.00204 2.05871 R12 2.05466 0.00058 -0.00065 0.00206 0.00141 2.05607 R13 2.09513 0.00104 -0.00255 0.00214 -0.00041 2.09471 R14 3.35648 0.00108 0.00749 0.00056 0.00806 3.36453 R15 2.09520 0.00104 -0.00255 0.00212 -0.00043 2.09477 R16 2.09515 0.00104 -0.00254 0.00213 -0.00042 2.09474 R17 3.35687 0.00100 0.00746 0.00050 0.00795 3.36482 R18 2.09508 0.00105 -0.00254 0.00215 -0.00040 2.09468 R19 2.75152 -0.00882 -0.00407 -0.00719 -0.01126 2.74026 R20 2.75152 -0.00882 -0.00407 -0.00719 -0.01126 2.74026 A1 2.09815 -0.00030 -0.00036 -0.00062 -0.00098 2.09717 A2 2.01575 -0.00076 0.00215 -0.00185 0.00029 2.01604 A3 2.16928 0.00106 -0.00179 0.00247 0.00069 2.16997 A4 2.09812 -0.00031 -0.00036 -0.00061 -0.00097 2.09715 A5 2.01575 -0.00075 0.00215 -0.00185 0.00029 2.01605 A6 2.16931 0.00106 -0.00179 0.00246 0.00068 2.16999 A7 2.08209 0.00022 0.00030 0.00107 0.00137 2.08346 A8 2.10957 -0.00071 -0.00085 -0.00451 -0.00536 2.10421 A9 2.09152 0.00049 0.00055 0.00344 0.00399 2.09551 A10 2.10297 0.00008 0.00006 -0.00046 -0.00040 2.10257 A11 2.08004 0.00044 0.00023 0.00344 0.00367 2.08370 A12 2.10018 -0.00052 -0.00029 -0.00298 -0.00327 2.09691 A13 2.10297 0.00008 0.00006 -0.00046 -0.00040 2.10257 A14 2.10017 -0.00052 -0.00029 -0.00298 -0.00327 2.09691 A15 2.08004 0.00044 0.00023 0.00344 0.00367 2.08371 A16 2.08208 0.00022 0.00030 0.00107 0.00137 2.08345 A17 2.10958 -0.00071 -0.00086 -0.00451 -0.00536 2.10422 A18 2.09153 0.00049 0.00055 0.00343 0.00399 2.09552 A19 1.94934 -0.00014 0.00495 -0.00113 0.00380 1.95314 A20 1.83451 0.00066 -0.00154 0.00196 0.00044 1.83495 A21 1.94910 -0.00013 0.00499 -0.00108 0.00388 1.95299 A22 1.96394 -0.00041 -0.00335 -0.00157 -0.00492 1.95902 A23 1.80701 0.00039 -0.00129 0.00311 0.00167 1.80868 A24 1.96375 -0.00041 -0.00335 -0.00150 -0.00486 1.95889 A25 1.94919 -0.00014 0.00498 -0.00110 0.00385 1.95304 A26 1.83443 0.00067 -0.00153 0.00197 0.00046 1.83489 A27 1.94942 -0.00014 0.00494 -0.00114 0.00378 1.95320 A28 1.96366 -0.00041 -0.00334 -0.00148 -0.00483 1.95883 A29 1.80710 0.00039 -0.00129 0.00310 0.00165 1.80875 A30 1.96386 -0.00041 -0.00334 -0.00155 -0.00490 1.95896 A31 1.72434 0.00017 -0.00124 -0.00022 -0.00148 1.72286 A32 1.90967 -0.00011 -0.00096 -0.00042 -0.00139 1.90829 A33 1.90961 -0.00010 -0.00098 -0.00035 -0.00133 1.90827 A34 1.90957 -0.00010 -0.00097 -0.00035 -0.00133 1.90824 A35 1.90963 -0.00011 -0.00095 -0.00042 -0.00138 1.90825 A36 2.06953 0.00022 0.00413 0.00146 0.00560 2.07512 D1 -0.00011 0.00000 -0.00001 0.00003 0.00002 -0.00010 D2 3.14136 0.00000 0.00000 0.00005 0.00005 3.14141 D3 3.14136 0.00000 0.00000 0.00005 0.00006 3.14142 D4 -0.00035 0.00000 0.00001 0.00008 0.00009 -0.00026 D5 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D6 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D7 -3.14140 0.00000 -0.00001 -0.00004 -0.00005 -3.14145 D8 0.00018 0.00000 -0.00001 -0.00003 -0.00004 0.00014 D9 2.13487 -0.00016 -0.00222 -0.00135 -0.00362 2.13125 D10 0.00023 0.00000 -0.00001 -0.00006 -0.00007 0.00017 D11 -2.13403 0.00015 0.00218 0.00113 0.00335 -2.13068 D12 -1.00685 -0.00016 -0.00220 -0.00133 -0.00357 -1.01042 D13 -3.14148 0.00000 0.00000 -0.00003 -0.00003 -3.14151 D14 1.00744 0.00015 0.00219 0.00116 0.00340 1.01083 D15 0.00007 0.00000 0.00001 -0.00002 -0.00001 0.00006 D16 -3.14154 0.00000 0.00001 0.00000 0.00000 -3.14154 D17 -3.14139 0.00000 0.00000 -0.00005 -0.00005 -3.14144 D18 0.00019 0.00000 0.00000 -0.00004 -0.00004 0.00015 D19 -2.13387 0.00015 0.00217 0.00111 0.00332 -2.13055 D20 0.00028 0.00000 -0.00001 -0.00006 -0.00007 0.00021 D21 2.13481 -0.00016 -0.00221 -0.00134 -0.00359 2.13122 D22 1.00760 0.00015 0.00218 0.00114 0.00336 1.01096 D23 -3.14144 0.00000 0.00000 -0.00003 -0.00003 -3.14147 D24 -1.00691 -0.00016 -0.00220 -0.00131 -0.00355 -1.01046 D25 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D28 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D29 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D30 3.14156 0.00000 0.00000 0.00000 -0.00001 3.14155 D31 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D32 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00003 D33 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D34 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D35 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D36 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D37 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D38 -1.99453 0.00006 0.00198 0.00065 0.00262 -1.99190 D39 1.99447 -0.00007 -0.00195 -0.00067 -0.00262 1.99185 D40 -2.12521 -0.00003 -0.00313 0.00102 -0.00210 -2.12730 D41 2.16351 0.00004 -0.00116 0.00165 0.00051 2.16401 D42 -0.13069 -0.00010 -0.00509 0.00033 -0.00474 -0.13542 D43 2.12470 0.00003 0.00319 -0.00089 0.00227 2.12698 D44 0.13023 0.00010 0.00516 -0.00026 0.00488 0.13511 D45 -2.16396 -0.00004 0.00123 -0.00158 -0.00037 -2.16433 D46 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00010 D47 1.99443 -0.00007 -0.00196 -0.00067 -0.00262 1.99181 D48 -1.99462 0.00006 0.00198 0.00065 0.00263 -1.99199 D49 2.12463 0.00003 0.00319 -0.00089 0.00227 2.12690 D50 -2.16400 -0.00004 0.00122 -0.00158 -0.00038 -2.16438 D51 0.13013 0.00010 0.00516 -0.00026 0.00488 0.13501 D52 -2.12528 -0.00003 -0.00313 0.00102 -0.00209 -2.12737 D53 -0.13072 -0.00010 -0.00510 0.00033 -0.00474 -0.13546 D54 2.16341 0.00004 -0.00115 0.00165 0.00052 2.16393 Item Value Threshold Converged? Maximum Force 0.008819 0.000450 NO RMS Force 0.001415 0.000300 NO Maximum Displacement 0.012267 0.001800 NO RMS Displacement 0.003470 0.001200 NO Predicted change in Energy=-1.661703D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.760673 -2.621573 -0.168417 2 6 0 -2.341510 -2.621629 -0.168814 3 6 0 -1.641506 -1.416972 -0.168930 4 6 0 -2.353277 -0.207010 -0.168575 5 6 0 -3.748758 -0.206963 -0.168096 6 6 0 -4.460608 -1.416880 -0.168024 7 6 0 -4.402151 -3.965674 -0.168565 8 6 0 -1.700142 -3.965760 -0.168970 9 1 0 -0.553508 -1.409330 -0.169286 10 1 0 -1.806165 0.735066 -0.168670 11 1 0 -4.295806 0.735151 -0.167785 12 1 0 -5.548604 -1.409170 -0.167669 13 1 0 -5.073416 -4.103660 0.702686 14 1 0 -1.028972 -4.103732 0.702372 15 16 0 -3.051284 -5.125462 -0.168938 16 8 0 -3.051481 -5.862388 -1.417810 17 8 0 -3.051130 -5.862752 1.079718 18 1 0 -5.073430 -4.103297 -1.039900 19 1 0 -1.028907 -4.103670 -1.040235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419164 0.000000 3 C 2.437608 1.393270 0.000000 4 C 2.794795 2.414647 1.403790 0.000000 5 C 2.414639 2.794809 2.429945 1.395481 0.000000 6 C 1.393267 2.437621 2.819101 2.429943 1.403790 7 C 1.489330 2.460224 3.757265 4.280823 3.815080 8 C 2.460209 1.489309 2.549462 3.815074 4.280815 9 H 3.428621 2.160235 1.088025 2.164427 3.413987 10 H 3.884216 3.399117 2.158329 1.089422 2.158956 11 H 3.399111 3.884229 3.417154 2.158954 1.089422 12 H 2.160235 3.428631 3.907106 3.413986 2.164428 13 H 2.163030 3.227885 4.444773 4.831369 4.206807 14 H 3.227579 2.162950 2.890163 4.206754 4.831124 15 S 2.602440 2.602491 3.967413 4.967734 4.967706 16 O 3.544971 3.544936 4.827986 5.833642 5.833678 17 O 3.544931 3.545036 4.828159 5.833751 5.833667 18 H 2.162942 3.227618 4.444438 4.831096 4.206687 19 H 3.227883 2.163041 2.890120 4.206865 4.831412 6 7 8 9 10 6 C 0.000000 7 C 2.549465 0.000000 8 C 3.757254 2.702009 0.000000 9 H 3.907107 4.620276 2.801804 0.000000 10 H 3.417154 5.369927 4.702022 2.483463 0.000000 11 H 2.158331 4.702028 5.369919 4.313188 2.489641 12 H 1.088024 2.801797 4.620261 4.995096 4.313190 13 H 2.890062 1.108475 3.486800 5.333790 5.903174 14 H 4.444422 3.486536 1.108487 2.871525 4.977621 15 S 3.967339 1.780435 1.780588 4.477557 5.991337 16 O 4.828058 2.642431 2.642520 5.256273 6.829170 17 O 4.827968 2.642418 2.642531 5.256529 6.829321 18 H 2.890079 1.108503 3.486618 5.333397 5.902866 19 H 4.444791 3.486779 1.108458 2.871240 4.977663 11 12 13 14 15 11 H 0.000000 12 H 2.483468 0.000000 13 H 4.977598 2.871166 0.000000 14 H 5.902894 5.333358 4.044445 0.000000 15 S 5.991295 4.477436 2.427514 2.427521 0.000000 16 O 6.829232 5.256388 3.417287 3.417394 1.450083 17 O 6.829187 5.256210 2.706695 2.706597 1.450083 18 H 4.977535 2.871392 1.742586 4.403766 2.427441 19 H 5.903218 5.333794 4.404070 1.742607 2.427597 16 17 18 19 16 O 0.000000 17 O 2.497528 0.000000 18 H 2.706565 3.417333 0.000000 19 H 2.706743 3.417303 4.044524 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 0.697771 -0.709555 -0.000005 2 6 0 0.697798 0.709609 -0.000014 3 6 0 1.902495 1.409542 0.000048 4 6 0 3.112416 0.697701 0.000045 5 6 0 3.112382 -0.697780 -0.000034 6 6 0 1.902424 -1.409559 -0.000050 7 6 0 -0.646368 -1.350954 0.000162 8 6 0 -0.646296 1.351054 -0.000207 9 1 0 1.910200 2.497540 0.000094 10 1 0 4.054524 1.244759 0.000099 11 1 0 4.054464 -1.244882 -0.000073 12 1 0 1.910070 -2.497556 -0.000093 13 1 0 -0.784285 -2.022461 -0.870914 14 1 0 -0.784123 2.021984 -0.871758 15 16 0 -1.806076 -0.000020 0.000006 16 8 0 -2.543155 0.000183 1.248787 17 8 0 -2.543214 -0.000181 -1.248741 18 1 0 -0.784136 -2.021976 0.871671 19 1 0 -0.784274 2.022547 0.870849 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5220331 0.6758867 0.6000547 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 340.8761817183 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: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\chelotropic product pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000000 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101593343297 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9971 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 -0.000719501 0.001032580 -0.000000542 2 6 0.000718607 0.001038935 0.000001188 3 6 -0.001090182 0.000850905 0.000001266 4 6 0.000323257 -0.000891650 -0.000000633 5 6 -0.000323001 -0.000890991 0.000000088 6 6 0.001091136 0.000851932 -0.000001019 7 6 0.000972153 -0.001607936 -0.000015249 8 6 -0.001019199 -0.001651091 0.000014601 9 1 0.000111318 -0.000205588 0.000000467 10 1 -0.000224526 0.000067825 0.000000326 11 1 0.000224183 0.000067708 -0.000000175 12 1 -0.000111758 -0.000205234 -0.000000464 13 1 -0.000178565 0.000264412 0.000929773 14 1 0.000184337 0.000264841 0.000921193 15 16 0.000043574 -0.002963488 -0.000000827 16 8 -0.000001231 0.001723142 0.003169374 17 8 0.000001065 0.001723913 -0.003168397 18 1 -0.000182215 0.000263795 -0.000920905 19 1 0.000180546 0.000265989 -0.000930066 ------------------------------------------------------------------- Cartesian Forces: Max 0.003169374 RMS 0.000982018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003605290 RMS 0.000563557 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -2.02D-04 DEPred=-1.66D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-02 DXNew= 1.1918D+00 1.0037D-01 Trust test= 1.21D+00 RLast= 3.35D-02 DXMaxT set to 7.09D-01 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01618 0.01690 0.02002 0.02085 0.02128 Eigenvalues --- 0.02134 0.02187 0.02223 0.02240 0.04409 Eigenvalues --- 0.05677 0.06846 0.07825 0.08017 0.09066 Eigenvalues --- 0.09073 0.09594 0.09901 0.11849 0.12364 Eigenvalues --- 0.12404 0.15405 0.15555 0.16000 0.16000 Eigenvalues --- 0.16024 0.21561 0.22000 0.22558 0.24106 Eigenvalues --- 0.24665 0.27636 0.33654 0.33744 0.33804 Eigenvalues --- 0.33827 0.35315 0.37230 0.37230 0.37230 Eigenvalues --- 0.37345 0.38818 0.41938 0.43389 0.46365 Eigenvalues --- 0.47664 0.51071 0.63788 0.77679 1.11902 Eigenvalues --- 1.24792 RFO step: Lambda=-5.34949047D-05 EMin= 1.61813825D-02 Quartic linear search produced a step of 0.26698. Iteration 1 RMS(Cart)= 0.00138115 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68183 -0.00001 0.00101 -0.00027 0.00074 2.68257 R2 2.63289 -0.00040 0.00131 -0.00121 0.00010 2.63299 R3 2.81443 0.00067 0.00113 0.00102 0.00215 2.81657 R4 2.63290 -0.00040 0.00131 -0.00121 0.00010 2.63299 R5 2.81439 0.00068 0.00113 0.00103 0.00216 2.81655 R6 2.65278 -0.00096 -0.00015 -0.00262 -0.00276 2.65002 R7 2.05607 0.00011 0.00038 0.00021 0.00059 2.05666 R8 2.63708 -0.00038 0.00178 -0.00189 -0.00011 2.63696 R9 2.05871 -0.00005 0.00055 -0.00049 0.00006 2.05877 R10 2.65278 -0.00096 -0.00014 -0.00262 -0.00276 2.65002 R11 2.05871 -0.00005 0.00055 -0.00049 0.00006 2.05877 R12 2.05607 0.00011 0.00038 0.00021 0.00059 2.05666 R13 2.09471 0.00081 -0.00011 0.00204 0.00193 2.09665 R14 3.36453 -0.00044 0.00215 -0.00245 -0.00030 3.36423 R15 2.09477 0.00080 -0.00012 0.00203 0.00192 2.09668 R16 2.09474 0.00080 -0.00011 0.00203 0.00192 2.09666 R17 3.36482 -0.00049 0.00212 -0.00250 -0.00038 3.36445 R18 2.09468 0.00081 -0.00011 0.00205 0.00194 2.09662 R19 2.74026 -0.00361 -0.00301 -0.00254 -0.00555 2.73471 R20 2.74026 -0.00360 -0.00301 -0.00254 -0.00555 2.73471 A1 2.09717 -0.00013 -0.00026 -0.00043 -0.00069 2.09648 A2 2.01604 -0.00033 0.00008 -0.00115 -0.00108 2.01497 A3 2.16997 0.00046 0.00018 0.00158 0.00176 2.17174 A4 2.09715 -0.00013 -0.00026 -0.00042 -0.00068 2.09647 A5 2.01605 -0.00033 0.00008 -0.00115 -0.00108 2.01497 A6 2.16999 0.00046 0.00018 0.00158 0.00176 2.17175 A7 2.08346 0.00006 0.00037 0.00018 0.00054 2.08400 A8 2.10421 -0.00024 -0.00143 -0.00095 -0.00238 2.10183 A9 2.09551 0.00018 0.00107 0.00077 0.00184 2.09735 A10 2.10257 0.00007 -0.00011 0.00025 0.00014 2.10271 A11 2.08370 0.00020 0.00098 0.00112 0.00210 2.08580 A12 2.09691 -0.00027 -0.00087 -0.00137 -0.00224 2.09467 A13 2.10257 0.00007 -0.00011 0.00025 0.00014 2.10271 A14 2.09691 -0.00027 -0.00087 -0.00136 -0.00224 2.09467 A15 2.08371 0.00020 0.00098 0.00112 0.00210 2.08581 A16 2.08345 0.00006 0.00037 0.00018 0.00055 2.08400 A17 2.10422 -0.00024 -0.00143 -0.00095 -0.00238 2.10184 A18 2.09552 0.00018 0.00106 0.00077 0.00183 2.09735 A19 1.95314 -0.00036 0.00101 -0.00322 -0.00220 1.95094 A20 1.83495 0.00042 0.00012 0.00149 0.00161 1.83655 A21 1.95299 -0.00036 0.00104 -0.00319 -0.00216 1.95083 A22 1.95902 -0.00003 -0.00131 0.00080 -0.00051 1.95851 A23 1.80868 0.00033 0.00045 0.00307 0.00350 1.81219 A24 1.95889 -0.00003 -0.00130 0.00084 -0.00045 1.95844 A25 1.95304 -0.00036 0.00103 -0.00321 -0.00218 1.95086 A26 1.83489 0.00042 0.00012 0.00150 0.00162 1.83651 A27 1.95320 -0.00036 0.00101 -0.00323 -0.00222 1.95098 A28 1.95883 -0.00003 -0.00129 0.00086 -0.00043 1.95840 A29 1.80875 0.00033 0.00044 0.00306 0.00349 1.81224 A30 1.95896 -0.00003 -0.00131 0.00082 -0.00049 1.95847 A31 1.72286 -0.00018 -0.00040 -0.00068 -0.00108 1.72178 A32 1.90829 0.00007 -0.00037 0.00044 0.00007 1.90835 A33 1.90827 0.00008 -0.00036 0.00048 0.00012 1.90839 A34 1.90824 0.00008 -0.00035 0.00048 0.00012 1.90836 A35 1.90825 0.00007 -0.00037 0.00044 0.00007 1.90832 A36 2.07512 -0.00013 0.00149 -0.00107 0.00042 2.07555 D1 -0.00010 0.00000 0.00000 0.00002 0.00003 -0.00007 D2 3.14141 0.00000 0.00001 0.00004 0.00006 3.14147 D3 3.14142 0.00000 0.00002 0.00004 0.00005 3.14147 D4 -0.00026 0.00000 0.00003 0.00006 0.00008 -0.00018 D5 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D6 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D7 -3.14145 0.00000 -0.00001 -0.00003 -0.00004 -3.14149 D8 0.00014 0.00000 -0.00001 -0.00003 -0.00004 0.00010 D9 2.13125 0.00002 -0.00097 0.00006 -0.00090 2.13035 D10 0.00017 0.00000 -0.00002 -0.00004 -0.00006 0.00011 D11 -2.13068 -0.00003 0.00090 -0.00020 0.00070 -2.12998 D12 -1.01042 0.00002 -0.00095 0.00008 -0.00088 -1.01130 D13 -3.14151 0.00000 -0.00001 -0.00003 -0.00003 -3.14154 D14 1.01083 -0.00003 0.00091 -0.00019 0.00072 1.01156 D15 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D16 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D17 -3.14144 0.00000 -0.00001 -0.00004 -0.00005 -3.14149 D18 0.00015 0.00000 -0.00001 -0.00003 -0.00005 0.00010 D19 -2.13055 -0.00003 0.00089 -0.00022 0.00067 -2.12988 D20 0.00021 0.00000 -0.00002 -0.00004 -0.00006 0.00015 D21 2.13122 0.00002 -0.00096 0.00008 -0.00089 2.13034 D22 1.01096 -0.00003 0.00090 -0.00020 0.00070 1.01166 D23 -3.14147 0.00000 -0.00001 -0.00002 -0.00003 -3.14150 D24 -1.01046 0.00002 -0.00095 0.00009 -0.00086 -1.01131 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14158 D28 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D29 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D30 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D31 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D32 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D34 -3.14157 0.00000 0.00000 0.00000 -0.00001 -3.14158 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D37 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D38 -1.99190 -0.00003 0.00070 -0.00035 0.00035 -1.99155 D39 1.99185 0.00002 -0.00070 0.00035 -0.00035 1.99149 D40 -2.12730 0.00019 -0.00056 0.00252 0.00196 -2.12534 D41 2.16401 0.00016 0.00013 0.00215 0.00229 2.16630 D42 -0.13542 0.00021 -0.00126 0.00285 0.00159 -0.13383 D43 2.12698 -0.00018 0.00061 -0.00245 -0.00184 2.12514 D44 0.13511 -0.00021 0.00130 -0.00281 -0.00151 0.13360 D45 -2.16433 -0.00016 -0.00010 -0.00211 -0.00221 -2.16654 D46 -0.00010 0.00000 0.00001 0.00001 0.00002 -0.00007 D47 1.99181 0.00002 -0.00070 0.00035 -0.00035 1.99146 D48 -1.99199 -0.00003 0.00070 -0.00035 0.00035 -1.99163 D49 2.12690 -0.00018 0.00061 -0.00244 -0.00184 2.12506 D50 -2.16438 -0.00016 -0.00010 -0.00211 -0.00221 -2.16659 D51 0.13501 -0.00021 0.00130 -0.00281 -0.00151 0.13350 D52 -2.12737 0.00019 -0.00056 0.00252 0.00196 -2.12540 D53 -0.13546 0.00021 -0.00126 0.00285 0.00159 -0.13387 D54 2.16393 0.00016 0.00014 0.00216 0.00230 2.16622 Item Value Threshold Converged? Maximum Force 0.003605 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.004485 0.001800 NO RMS Displacement 0.001382 0.001200 NO Predicted change in Energy=-3.613202D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.760879 -2.620949 -0.168437 2 6 0 -2.341322 -2.621007 -0.168792 3 6 0 -1.642111 -1.415832 -0.168869 4 6 0 -2.353304 -0.207226 -0.168542 5 6 0 -3.748725 -0.207174 -0.168131 6 6 0 -4.460008 -1.415728 -0.168083 7 6 0 -4.401400 -3.966765 -0.168552 8 6 0 -1.700912 -3.966860 -0.168984 9 1 0 -0.553790 -1.410038 -0.169178 10 1 0 -1.808283 0.736096 -0.168606 11 1 0 -4.293676 0.736189 -0.167849 12 1 0 -5.548328 -1.409853 -0.167775 13 1 0 -5.071911 -4.103651 0.704754 14 1 0 -1.030363 -4.103739 0.704302 15 16 0 -3.051272 -5.127167 -0.168938 16 8 0 -3.051528 -5.862337 -1.415437 17 8 0 -3.051057 -5.862701 1.077346 18 1 0 -5.072041 -4.103320 -1.041835 19 1 0 -1.030418 -4.103644 -1.042302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419557 0.000000 3 C 2.437516 1.393321 0.000000 4 C 2.794158 2.413810 1.402328 0.000000 5 C 2.413805 2.794168 2.428720 1.395421 0.000000 6 C 1.393319 2.437525 2.817897 2.428719 1.402328 7 C 1.490466 2.460688 3.757783 4.281218 3.815823 8 C 2.460679 1.490451 2.551706 3.815817 4.281212 9 H 3.428079 2.159101 1.088336 2.164488 3.413868 10 H 3.883604 3.399158 2.158335 1.089452 2.157563 11 H 3.399154 3.883613 3.414966 2.157563 1.089452 12 H 2.159103 3.428086 3.906221 3.413867 2.164487 13 H 2.163255 3.227604 4.444223 4.830693 4.206576 14 H 3.227392 2.163193 2.891627 4.206524 4.830513 15 S 2.604740 2.604778 3.969854 4.969202 4.969182 16 O 3.544684 3.544677 4.828229 5.832884 5.832900 17 O 3.544683 3.544737 4.828335 5.832965 5.832918 18 H 2.163190 3.227426 4.443993 4.830498 4.206479 19 H 3.227607 2.163262 2.891606 4.206608 4.830719 6 7 8 9 10 6 C 0.000000 7 C 2.551711 0.000000 8 C 3.757777 2.700488 0.000000 9 H 3.906222 4.619627 2.802361 0.000000 10 H 3.414966 5.370397 4.704182 2.485890 0.000000 11 H 2.158335 4.704188 5.370391 4.311965 2.485394 12 H 1.088336 2.802364 4.619620 4.994537 4.311964 13 H 2.891574 1.109498 3.485077 5.332234 5.902303 14 H 4.443976 3.484900 1.109505 2.871605 4.979070 15 S 3.969801 1.780275 1.780388 4.478220 5.993570 16 O 4.828254 2.640088 2.640197 5.254980 6.829317 17 O 4.828230 2.640125 2.640160 5.255128 6.829422 18 H 2.891570 1.109517 3.484967 5.331968 5.902083 19 H 4.444237 3.485068 1.109485 2.871416 4.979107 11 12 13 14 15 11 H 0.000000 12 H 2.485890 0.000000 13 H 4.979070 2.871381 0.000000 14 H 5.902099 5.331936 4.041548 0.000000 15 S 5.993539 4.478137 2.427736 2.427761 0.000000 16 O 6.829345 5.255024 3.416157 3.416294 1.447147 17 O 6.829345 5.254954 2.704982 2.704868 1.447147 18 H 4.979011 2.871514 1.746588 4.402744 2.427698 19 H 5.902331 5.332243 4.402939 1.746604 2.427800 16 17 18 19 16 O 0.000000 17 O 2.492783 0.000000 18 H 2.704846 3.416244 0.000000 19 H 2.705017 3.416164 4.041623 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 0.698628 -0.709760 -0.000017 2 6 0 0.698647 0.709797 -0.000005 3 6 0 1.903860 1.408942 0.000052 4 6 0 3.112427 0.697683 0.000044 5 6 0 3.112404 -0.697738 -0.000031 6 6 0 1.903811 -1.408954 -0.000055 7 6 0 -0.647223 -1.350208 0.000087 8 6 0 -0.647171 1.350280 -0.000131 9 1 0 1.909713 2.497263 0.000100 10 1 0 4.055780 1.242654 0.000093 11 1 0 4.055737 -1.242740 -0.000066 12 1 0 1.909627 -2.497275 -0.000101 13 1 0 -0.784038 -2.020921 -0.873074 14 1 0 -0.783907 2.020626 -0.873595 15 16 0 -1.807551 -0.000016 0.000006 16 8 0 -2.542874 0.000067 1.246414 17 8 0 -2.542933 -0.000062 -1.246368 18 1 0 -0.783921 -2.020631 0.873514 19 1 0 -0.784025 2.020992 0.873009 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5257736 0.6757527 0.5999107 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 340.9195968191 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: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\chelotropic product pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101637340105 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 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 -0.000013628 -0.000002165 -0.000000382 2 6 0.000012860 0.000001625 0.000000538 3 6 -0.000088660 -0.000201270 0.000000369 4 6 0.000275110 0.000070944 -0.000000317 5 6 -0.000275114 0.000070913 0.000000374 6 6 0.000089389 -0.000200952 -0.000000534 7 6 0.000408418 -0.000624552 -0.000007372 8 6 -0.000443999 -0.000655372 0.000007221 9 1 0.000041373 -0.000041545 0.000000421 10 1 -0.000028653 0.000023657 0.000000212 11 1 0.000028600 0.000023646 -0.000000240 12 1 -0.000041473 -0.000041623 -0.000000356 13 1 0.000041631 0.000262462 0.000338375 14 1 -0.000038242 0.000260843 0.000332945 15 16 0.000033679 -0.000055732 -0.000000249 16 8 0.000000743 0.000292620 0.000715686 17 8 -0.000001727 0.000292834 -0.000715311 18 1 0.000039852 0.000260534 -0.000332694 19 1 -0.000040159 0.000263132 -0.000338685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715686 RMS 0.000243602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000765111 RMS 0.000153960 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -4.40D-05 DEPred=-3.61D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 1.1918D+00 4.7483D-02 Trust test= 1.22D+00 RLast= 1.58D-02 DXMaxT set to 7.09D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01618 0.01689 0.02003 0.02085 0.02128 Eigenvalues --- 0.02134 0.02187 0.02223 0.02240 0.04410 Eigenvalues --- 0.05680 0.06849 0.07284 0.08027 0.08469 Eigenvalues --- 0.09071 0.09597 0.09903 0.11631 0.12371 Eigenvalues --- 0.12393 0.15341 0.15396 0.16000 0.16000 Eigenvalues --- 0.16026 0.21264 0.22000 0.22576 0.24108 Eigenvalues --- 0.24665 0.27970 0.33654 0.33766 0.33775 Eigenvalues --- 0.33804 0.35315 0.37229 0.37230 0.37230 Eigenvalues --- 0.37290 0.38082 0.41937 0.45113 0.47663 Eigenvalues --- 0.47753 0.54903 0.64268 0.71075 1.11900 Eigenvalues --- 1.24792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-4.97729232D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27752 -0.27752 Iteration 1 RMS(Cart)= 0.00093981 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68257 -0.00029 0.00021 -0.00033 -0.00012 2.68245 R2 2.63299 -0.00016 0.00003 -0.00027 -0.00024 2.63275 R3 2.81657 -0.00024 0.00060 -0.00035 0.00025 2.81682 R4 2.63299 -0.00015 0.00003 -0.00027 -0.00024 2.63275 R5 2.81655 -0.00024 0.00060 -0.00034 0.00025 2.81680 R6 2.65002 0.00008 -0.00077 0.00076 0.00000 2.65001 R7 2.05666 0.00004 0.00016 0.00009 0.00026 2.05691 R8 2.63696 0.00025 -0.00003 0.00082 0.00079 2.63775 R9 2.05877 0.00001 0.00002 0.00009 0.00011 2.05887 R10 2.65002 0.00008 -0.00077 0.00076 0.00000 2.65001 R11 2.05877 0.00001 0.00002 0.00009 0.00011 2.05887 R12 2.05666 0.00004 0.00016 0.00009 0.00026 2.05691 R13 2.09665 0.00021 0.00054 0.00050 0.00104 2.09768 R14 3.36423 -0.00035 -0.00008 -0.00149 -0.00157 3.36266 R15 2.09668 0.00021 0.00053 0.00049 0.00102 2.09771 R16 2.09666 0.00021 0.00053 0.00049 0.00103 2.09769 R17 3.36445 -0.00039 -0.00010 -0.00151 -0.00162 3.36283 R18 2.09662 0.00021 0.00054 0.00050 0.00104 2.09766 R19 2.73471 -0.00077 -0.00154 0.00015 -0.00139 2.73332 R20 2.73471 -0.00076 -0.00154 0.00015 -0.00139 2.73332 A1 2.09648 0.00009 -0.00019 0.00028 0.00009 2.09658 A2 2.01497 -0.00007 -0.00030 -0.00034 -0.00064 2.01433 A3 2.17174 -0.00002 0.00049 0.00006 0.00055 2.17228 A4 2.09647 0.00009 -0.00019 0.00029 0.00010 2.09657 A5 2.01497 -0.00007 -0.00030 -0.00034 -0.00064 2.01433 A6 2.17175 -0.00002 0.00049 0.00006 0.00054 2.17229 A7 2.08400 0.00000 0.00015 -0.00009 0.00006 2.08406 A8 2.10183 -0.00004 -0.00066 0.00008 -0.00058 2.10126 A9 2.09735 0.00005 0.00051 0.00001 0.00052 2.09787 A10 2.10271 -0.00008 0.00004 -0.00020 -0.00016 2.10255 A11 2.08580 0.00008 0.00058 0.00001 0.00060 2.08640 A12 2.09467 0.00000 -0.00062 0.00018 -0.00044 2.09423 A13 2.10271 -0.00008 0.00004 -0.00020 -0.00016 2.10255 A14 2.09467 0.00000 -0.00062 0.00018 -0.00044 2.09423 A15 2.08581 0.00008 0.00058 0.00001 0.00059 2.08640 A16 2.08400 0.00000 0.00015 -0.00009 0.00006 2.08406 A17 2.10184 -0.00004 -0.00066 0.00008 -0.00058 2.10126 A18 2.09735 0.00005 0.00051 0.00001 0.00052 2.09786 A19 1.95094 -0.00022 -0.00061 -0.00189 -0.00250 1.94844 A20 1.83655 0.00013 0.00045 0.00036 0.00081 1.83736 A21 1.95083 -0.00021 -0.00060 -0.00187 -0.00247 1.94835 A22 1.95851 0.00006 -0.00014 0.00090 0.00076 1.95927 A23 1.81219 0.00017 0.00097 0.00149 0.00246 1.81465 A24 1.95844 0.00006 -0.00013 0.00091 0.00079 1.95922 A25 1.95086 -0.00022 -0.00060 -0.00188 -0.00248 1.94838 A26 1.83651 0.00013 0.00045 0.00037 0.00082 1.83733 A27 1.95098 -0.00022 -0.00062 -0.00189 -0.00251 1.94847 A28 1.95840 0.00006 -0.00012 0.00092 0.00080 1.95919 A29 1.81224 0.00017 0.00097 0.00149 0.00245 1.81469 A30 1.95847 0.00006 -0.00014 0.00091 0.00077 1.95924 A31 1.72178 -0.00013 -0.00030 -0.00004 -0.00034 1.72144 A32 1.90835 0.00006 0.00002 0.00029 0.00031 1.90866 A33 1.90839 0.00006 0.00003 0.00029 0.00032 1.90871 A34 1.90836 0.00006 0.00003 0.00029 0.00033 1.90869 A35 1.90832 0.00006 0.00002 0.00029 0.00031 1.90863 A36 2.07555 -0.00011 0.00012 -0.00094 -0.00083 2.07472 D1 -0.00007 0.00000 0.00001 0.00002 0.00003 -0.00004 D2 3.14147 0.00000 0.00002 0.00002 0.00004 3.14151 D3 3.14147 0.00000 0.00001 0.00002 0.00004 3.14151 D4 -0.00018 0.00000 0.00002 0.00003 0.00005 -0.00013 D5 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00002 D6 -3.14155 0.00000 0.00000 -0.00001 -0.00002 -3.14157 D7 -3.14149 0.00000 -0.00001 -0.00002 -0.00003 -3.14152 D8 0.00010 0.00000 -0.00001 -0.00002 -0.00003 0.00007 D9 2.13035 0.00003 -0.00025 0.00024 -0.00002 2.13033 D10 0.00011 0.00000 -0.00002 -0.00002 -0.00004 0.00007 D11 -2.12998 -0.00003 0.00019 -0.00029 -0.00010 -2.13008 D12 -1.01130 0.00003 -0.00024 0.00024 0.00000 -1.01131 D13 -3.14154 0.00000 -0.00001 -0.00002 -0.00002 -3.14157 D14 1.01156 -0.00003 0.00020 -0.00029 -0.00009 1.01147 D15 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00003 D16 -3.14155 0.00000 0.00000 -0.00001 -0.00002 -3.14157 D17 -3.14149 0.00000 -0.00001 -0.00002 -0.00003 -3.14152 D18 0.00010 0.00000 -0.00001 -0.00002 -0.00003 0.00007 D19 -2.12988 -0.00004 0.00019 -0.00030 -0.00011 -2.12999 D20 0.00015 0.00000 -0.00002 -0.00002 -0.00004 0.00011 D21 2.13034 0.00003 -0.00025 0.00024 0.00000 2.13033 D22 1.01166 -0.00004 0.00019 -0.00030 -0.00010 1.01156 D23 -3.14150 0.00000 -0.00001 -0.00002 -0.00002 -3.14152 D24 -1.01131 0.00003 -0.00024 0.00025 0.00001 -1.01131 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D28 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D29 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 D30 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D31 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D32 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D34 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D37 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 D38 -1.99155 -0.00003 0.00010 -0.00039 -0.00029 -1.99185 D39 1.99149 0.00003 -0.00010 0.00040 0.00030 1.99180 D40 -2.12534 0.00015 0.00054 0.00156 0.00210 -2.12324 D41 2.16630 0.00012 0.00064 0.00116 0.00180 2.16810 D42 -0.13383 0.00017 0.00044 0.00196 0.00240 -0.13144 D43 2.12514 -0.00014 -0.00051 -0.00153 -0.00204 2.12310 D44 0.13360 -0.00017 -0.00042 -0.00192 -0.00234 0.13125 D45 -2.16654 -0.00012 -0.00061 -0.00113 -0.00175 -2.16829 D46 -0.00007 0.00000 0.00001 0.00001 0.00001 -0.00006 D47 1.99146 0.00003 -0.00010 0.00040 0.00030 1.99176 D48 -1.99163 -0.00002 0.00010 -0.00038 -0.00029 -1.99192 D49 2.12506 -0.00014 -0.00051 -0.00152 -0.00204 2.12303 D50 -2.16659 -0.00012 -0.00061 -0.00113 -0.00175 -2.16834 D51 0.13350 -0.00017 -0.00042 -0.00192 -0.00234 0.13117 D52 -2.12540 0.00015 0.00055 0.00156 0.00211 -2.12330 D53 -0.13387 0.00017 0.00044 0.00195 0.00239 -0.13148 D54 2.16622 0.00012 0.00064 0.00117 0.00181 2.16803 Item Value Threshold Converged? Maximum Force 0.000765 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.002713 0.001800 NO RMS Displacement 0.000940 0.001200 YES Predicted change in Energy=-5.981302D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.760852 -2.621070 -0.168447 2 6 0 -2.341359 -2.621130 -0.168781 3 6 0 -1.642095 -1.416135 -0.168832 4 6 0 -2.353095 -0.207418 -0.168520 5 6 0 -3.748932 -0.207363 -0.168154 6 6 0 -4.460026 -1.416025 -0.168120 7 6 0 -4.400567 -3.967414 -0.168538 8 6 0 -1.701757 -3.967516 -0.168999 9 1 0 -0.553635 -1.411075 -0.169109 10 1 0 -1.808457 0.736192 -0.168563 11 1 0 -4.293497 0.736289 -0.167893 12 1 0 -5.548485 -1.410880 -0.167842 13 1 0 -5.070708 -4.102222 0.706070 14 1 0 -1.031499 -4.102329 0.705524 15 16 0 -3.051263 -5.127500 -0.168938 16 8 0 -3.051548 -5.862811 -1.414499 17 8 0 -3.051025 -5.863174 1.076410 18 1 0 -5.070904 -4.101915 -1.043060 19 1 0 -1.031624 -4.102208 -1.043618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437417 1.393192 0.000000 4 C 2.794190 2.413740 1.402325 0.000000 5 C 2.413737 2.794196 2.428969 1.395838 0.000000 6 C 1.393191 2.437422 2.817931 2.428969 1.402326 7 C 1.490596 2.460247 3.757418 4.281321 3.816099 8 C 2.460241 1.490586 2.552079 3.816094 4.281317 9 H 3.427875 2.158747 1.088472 2.164913 3.414506 10 H 3.883691 3.399352 2.158747 1.089509 2.157717 11 H 3.399349 3.883697 3.415093 2.157717 1.089509 12 H 2.158749 3.427880 3.906394 3.414504 2.164911 13 H 2.162016 3.226196 4.442511 4.829061 4.204912 14 H 3.226037 2.161965 2.890150 4.204866 4.828925 15 S 2.604939 2.604968 3.969885 4.969371 4.969355 16 O 3.544664 3.544669 4.828165 5.832990 5.832993 17 O 3.544680 3.544711 4.828237 5.833055 5.833027 18 H 2.161963 3.226067 4.442344 4.828914 4.204831 19 H 3.226202 2.162022 2.890141 4.204934 4.829081 6 7 8 9 10 6 C 0.000000 7 C 2.552082 0.000000 8 C 3.757414 2.698810 0.000000 9 H 3.906394 4.618847 2.802422 0.000000 10 H 3.415093 5.370563 4.704918 2.487034 0.000000 11 H 2.158747 4.704922 5.370558 4.312510 2.485040 12 H 1.088471 2.802425 4.618843 4.994850 4.312508 13 H 2.890121 1.110046 3.483349 5.330305 5.900637 14 H 4.442328 3.483217 1.110049 2.869875 4.977849 15 S 3.969844 1.779444 1.779531 4.477718 5.993952 16 O 4.828165 2.639091 2.639195 5.254380 6.829676 17 O 4.828175 2.639141 2.639145 5.254470 6.829756 18 H 2.890103 1.110059 3.483275 5.330115 5.900473 19 H 4.442524 3.483348 1.110035 2.869745 4.977882 11 12 13 14 15 11 H 0.000000 12 H 2.487032 0.000000 13 H 4.977857 2.869725 0.000000 14 H 5.900484 5.330087 4.039208 0.000000 15 S 5.993928 4.477655 2.427960 2.427983 0.000000 16 O 6.829684 5.254383 3.416650 3.416781 1.446412 17 O 6.829710 5.254369 2.705036 2.704924 1.446412 18 H 4.977800 2.869801 1.749131 4.401629 2.427935 19 H 5.900658 5.330316 4.401773 1.749142 2.428010 16 17 18 19 16 O 0.000000 17 O 2.490910 0.000000 18 H 2.704908 3.416739 0.000000 19 H 2.705063 3.416650 4.039281 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 0.698784 -0.709733 -0.000023 2 6 0 0.698799 0.709760 0.000000 3 6 0 1.903831 1.408961 0.000046 4 6 0 3.112510 0.697898 0.000038 5 6 0 3.112492 -0.697940 -0.000024 6 6 0 1.903793 -1.408970 -0.000050 7 6 0 -0.647593 -1.349377 0.000042 8 6 0 -0.647554 1.349433 -0.000086 9 1 0 1.908947 2.497421 0.000087 10 1 0 4.056149 1.242487 0.000078 11 1 0 4.056116 -1.242553 -0.000050 12 1 0 1.908882 -2.497429 -0.000090 13 1 0 -0.782329 -2.019702 -0.874436 14 1 0 -0.782225 2.019506 -0.874771 15 16 0 -1.807609 -0.000013 0.000006 16 8 0 -2.543072 0.000013 1.245478 17 8 0 -2.543130 -0.000008 -1.245432 18 1 0 -0.782235 -2.019517 0.874694 19 1 0 -0.782318 2.019764 0.874370 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274332 0.6757621 0.5999181 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 340.9427820672 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: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\chelotropic product pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644279876 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9970 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 0.000183144 -0.000109184 -0.000000402 2 6 -0.000183075 -0.000106846 0.000000408 3 6 0.000044439 -0.000081128 0.000000177 4 6 -0.000059548 0.000049283 -0.000000230 5 6 0.000059457 0.000049136 0.000000289 6 6 -0.000044116 -0.000080560 -0.000000207 7 6 -0.000173184 -0.000087238 -0.000003926 8 6 0.000144989 -0.000110110 0.000003984 9 1 -0.000018105 0.000027817 0.000000247 10 1 -0.000021159 -0.000046170 0.000000156 11 1 0.000021179 -0.000046123 -0.000000200 12 1 0.000018041 0.000027691 -0.000000217 13 1 0.000103808 0.000104021 0.000032718 14 1 -0.000100958 0.000101915 0.000029438 15 16 0.000026202 0.000168671 -0.000000099 16 8 0.000001439 -0.000033700 -0.000015145 17 8 -0.000002370 -0.000033621 0.000015302 18 1 0.000102363 0.000101709 -0.000029070 19 1 -0.000102548 0.000104436 -0.000033222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183144 RMS 0.000074648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199358 RMS 0.000043341 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -6.94D-06 DEPred=-5.98D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 1.1918D+00 3.1807D-02 Trust test= 1.16D+00 RLast= 1.06D-02 DXMaxT set to 7.09D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01618 0.01689 0.02003 0.02085 0.02128 Eigenvalues --- 0.02134 0.02187 0.02223 0.02240 0.04411 Eigenvalues --- 0.05679 0.05812 0.06854 0.08040 0.08206 Eigenvalues --- 0.09069 0.09599 0.09899 0.11657 0.12371 Eigenvalues --- 0.12391 0.15394 0.15614 0.16000 0.16000 Eigenvalues --- 0.16061 0.22000 0.22002 0.22766 0.24109 Eigenvalues --- 0.24665 0.28735 0.33654 0.33753 0.33804 Eigenvalues --- 0.33978 0.35314 0.37229 0.37230 0.37230 Eigenvalues --- 0.37312 0.38479 0.41937 0.45548 0.47663 Eigenvalues --- 0.47974 0.53273 0.66564 0.70873 1.11898 Eigenvalues --- 1.24792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-4.30178200D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29684 -0.36468 0.06784 Iteration 1 RMS(Cart)= 0.00036511 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68245 -0.00020 -0.00009 -0.00032 -0.00040 2.68205 R2 2.63275 -0.00003 -0.00008 0.00008 0.00000 2.63275 R3 2.81682 -0.00016 -0.00007 -0.00011 -0.00019 2.81663 R4 2.63275 -0.00003 -0.00008 0.00008 0.00000 2.63275 R5 2.81680 -0.00016 -0.00007 -0.00011 -0.00018 2.81662 R6 2.65001 0.00000 0.00019 -0.00018 0.00001 2.65002 R7 2.05691 -0.00002 0.00004 -0.00007 -0.00003 2.05688 R8 2.63775 -0.00009 0.00024 -0.00039 -0.00015 2.63760 R9 2.05887 -0.00005 0.00003 -0.00019 -0.00016 2.05871 R10 2.65001 0.00000 0.00019 -0.00018 0.00001 2.65002 R11 2.05887 -0.00005 0.00003 -0.00019 -0.00016 2.05871 R12 2.05691 -0.00002 0.00004 -0.00007 -0.00003 2.05688 R13 2.09768 -0.00005 0.00018 -0.00018 0.00000 2.09768 R14 3.36266 -0.00002 -0.00045 0.00021 -0.00024 3.36242 R15 2.09771 -0.00005 0.00017 -0.00018 -0.00001 2.09770 R16 2.09769 -0.00005 0.00017 -0.00018 0.00000 2.09769 R17 3.36283 -0.00005 -0.00046 0.00018 -0.00028 3.36255 R18 2.09766 -0.00005 0.00018 -0.00018 0.00000 2.09767 R19 2.73332 0.00003 -0.00004 -0.00002 -0.00005 2.73327 R20 2.73332 0.00003 -0.00004 -0.00002 -0.00005 2.73327 A1 2.09658 0.00002 0.00007 -0.00001 0.00006 2.09664 A2 2.01433 0.00004 -0.00012 0.00017 0.00005 2.01437 A3 2.17228 -0.00006 0.00004 -0.00015 -0.00011 2.17217 A4 2.09657 0.00002 0.00007 -0.00001 0.00006 2.09663 A5 2.01433 0.00004 -0.00012 0.00016 0.00005 2.01438 A6 2.17229 -0.00006 0.00004 -0.00015 -0.00011 2.17218 A7 2.08406 -0.00001 -0.00002 -0.00005 -0.00007 2.08399 A8 2.10126 0.00004 -0.00001 0.00022 0.00021 2.10147 A9 2.09787 -0.00002 0.00003 -0.00017 -0.00014 2.09772 A10 2.10255 -0.00001 -0.00006 0.00006 0.00001 2.10256 A11 2.08640 0.00000 0.00003 -0.00002 0.00001 2.08641 A12 2.09423 0.00001 0.00002 -0.00004 -0.00002 2.09421 A13 2.10255 -0.00001 -0.00006 0.00006 0.00001 2.10256 A14 2.09423 0.00001 0.00002 -0.00004 -0.00002 2.09422 A15 2.08640 0.00000 0.00003 -0.00002 0.00001 2.08641 A16 2.08406 -0.00001 -0.00002 -0.00005 -0.00007 2.08399 A17 2.10126 0.00004 -0.00001 0.00022 0.00021 2.10148 A18 2.09786 -0.00002 0.00003 -0.00017 -0.00014 2.09772 A19 1.94844 -0.00005 -0.00059 -0.00025 -0.00084 1.94760 A20 1.83736 -0.00002 0.00013 -0.00020 -0.00007 1.83729 A21 1.94835 -0.00005 -0.00059 -0.00023 -0.00082 1.94753 A22 1.95927 0.00003 0.00026 0.00003 0.00029 1.95956 A23 1.81465 0.00006 0.00049 0.00060 0.00109 1.81574 A24 1.95922 0.00003 0.00026 0.00004 0.00030 1.95952 A25 1.94838 -0.00005 -0.00059 -0.00024 -0.00083 1.94755 A26 1.83733 -0.00002 0.00013 -0.00019 -0.00006 1.83727 A27 1.94847 -0.00005 -0.00059 -0.00025 -0.00085 1.94763 A28 1.95919 0.00003 0.00027 0.00004 0.00031 1.95950 A29 1.81469 0.00006 0.00049 0.00059 0.00108 1.81577 A30 1.95924 0.00003 0.00026 0.00004 0.00030 1.95954 A31 1.72144 -0.00004 -0.00003 0.00006 0.00003 1.72147 A32 1.90866 0.00002 0.00009 -0.00002 0.00007 1.90873 A33 1.90871 0.00001 0.00009 -0.00003 0.00006 1.90877 A34 1.90869 0.00001 0.00009 -0.00002 0.00007 1.90875 A35 1.90863 0.00002 0.00009 -0.00001 0.00008 1.90871 A36 2.07472 -0.00002 -0.00027 0.00002 -0.00025 2.07447 D1 -0.00004 0.00000 0.00001 0.00001 0.00001 -0.00003 D2 3.14151 0.00000 0.00001 0.00001 0.00002 3.14153 D3 3.14151 0.00000 0.00001 0.00001 0.00002 3.14153 D4 -0.00013 0.00000 0.00001 0.00002 0.00003 -0.00010 D5 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 D6 -3.14157 0.00000 0.00000 0.00000 -0.00001 -3.14158 D7 -3.14152 0.00000 -0.00001 -0.00001 -0.00002 -3.14154 D8 0.00007 0.00000 -0.00001 -0.00001 -0.00002 0.00005 D9 2.13033 0.00000 0.00006 -0.00024 -0.00019 2.13014 D10 0.00007 0.00000 -0.00001 -0.00001 -0.00002 0.00005 D11 -2.13008 0.00000 -0.00008 0.00020 0.00012 -2.12995 D12 -1.01131 0.00000 0.00006 -0.00024 -0.00018 -1.01149 D13 -3.14157 0.00000 -0.00001 -0.00001 -0.00001 -3.14158 D14 1.01147 0.00000 -0.00007 0.00021 0.00013 1.01160 D15 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D16 -3.14157 0.00000 0.00000 0.00000 -0.00001 -3.14158 D17 -3.14152 0.00000 -0.00001 -0.00001 -0.00002 -3.14154 D18 0.00007 0.00000 -0.00001 -0.00001 -0.00002 0.00005 D19 -2.12999 0.00000 -0.00008 0.00019 0.00011 -2.12988 D20 0.00011 0.00000 -0.00001 -0.00002 -0.00002 0.00009 D21 2.13033 0.00000 0.00006 -0.00024 -0.00018 2.13015 D22 1.01156 0.00000 -0.00008 0.00020 0.00012 1.01168 D23 -3.14152 0.00000 -0.00001 -0.00001 -0.00001 -3.14154 D24 -1.01131 0.00000 0.00006 -0.00023 -0.00017 -1.01148 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 D30 3.14157 0.00000 0.00000 0.00000 0.00001 3.14158 D31 3.14157 0.00000 0.00000 0.00000 0.00001 3.14158 D32 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D34 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D38 -1.99185 0.00000 -0.00011 0.00001 -0.00010 -1.99195 D39 1.99180 0.00000 0.00011 0.00001 0.00013 1.99192 D40 -2.12324 0.00006 0.00049 0.00042 0.00091 -2.12233 D41 2.16810 0.00006 0.00038 0.00042 0.00080 2.16890 D42 -0.13144 0.00006 0.00060 0.00043 0.00103 -0.13041 D43 2.12310 -0.00006 -0.00048 -0.00039 -0.00087 2.12223 D44 0.13125 -0.00006 -0.00059 -0.00039 -0.00098 0.13027 D45 -2.16829 -0.00005 -0.00037 -0.00038 -0.00075 -2.16904 D46 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D47 1.99176 0.00000 0.00011 0.00001 0.00012 1.99188 D48 -1.99192 0.00000 -0.00011 0.00001 -0.00010 -1.99202 D49 2.12303 -0.00006 -0.00048 -0.00039 -0.00087 2.12216 D50 -2.16834 -0.00005 -0.00037 -0.00038 -0.00075 -2.16909 D51 0.13117 -0.00006 -0.00059 -0.00038 -0.00097 0.13020 D52 -2.12330 0.00006 0.00049 0.00042 0.00091 -2.12238 D53 -0.13148 0.00006 0.00060 0.00042 0.00103 -0.13045 D54 2.16803 0.00006 0.00038 0.00042 0.00080 2.16883 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001392 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-5.780797D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4195 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = -0.0002 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = -0.0002 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = -0.0001 ! ! R9 R(4,10) 1.0895 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = -0.0001 ! ! R12 R(6,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7794 -DE/DX = 0.0 ! ! R15 R(7,18) 1.1101 -DE/DX = -0.0001 ! ! R16 R(8,14) 1.11 -DE/DX = -0.0001 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,19) 1.11 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.125 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4123 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4627 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 120.1244 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4125 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4631 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 119.408 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.3931 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1989 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4674 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5419 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9907 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4674 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9907 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5419 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4078 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.3934 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1988 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.6375 -DE/DX = -0.0001 ! ! A20 A(1,7,15) 105.2731 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.6324 -DE/DX = -0.0001 ! ! A22 A(13,7,15) 112.2579 -DE/DX = 0.0 ! ! A23 A(13,7,18) 103.9718 -DE/DX = 0.0001 ! ! A24 A(15,7,18) 112.2553 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.6339 -DE/DX = -0.0001 ! ! A26 A(2,8,15) 105.271 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.6394 -DE/DX = -0.0001 ! ! A28 A(14,8,15) 112.2535 -DE/DX = 0.0 ! ! A29 A(14,8,19) 103.9741 -DE/DX = 0.0001 ! ! A30 A(15,8,19) 112.2563 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6311 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.358 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.361 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3598 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3567 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.8728 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0024 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9951 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9951 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0074 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0014 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9987 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9958 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.004 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.059 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 0.0042 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.0445 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9436 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -179.9985 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.9529 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0015 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.9986 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -179.9958 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0041 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0394 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.0066 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0591 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.958 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -179.996 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.9435 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0004 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -179.9998 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.9996 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0003 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0013 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.9988 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.9988 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0011 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0004 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.9995 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.9997 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0004 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -0.0001 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -114.1244 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 114.1216 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.6526 -DE/DX = 0.0001 ! ! D41 D(13,7,15,16) 124.2232 -DE/DX = 0.0001 ! ! D42 D(13,7,15,17) -7.5308 -DE/DX = 0.0001 ! ! D43 D(18,7,15,8) 121.6445 -DE/DX = -0.0001 ! ! D44 D(18,7,15,16) 7.5203 -DE/DX = -0.0001 ! ! D45 D(18,7,15,17) -124.2337 -DE/DX = -0.0001 ! ! D46 D(2,8,15,7) -0.0035 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 114.1193 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -114.1287 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.6406 -DE/DX = -0.0001 ! ! D50 D(14,8,15,16) -124.2366 -DE/DX = -0.0001 ! ! D51 D(14,8,15,17) 7.5154 -DE/DX = -0.0001 ! ! D52 D(19,8,15,7) -121.6559 -DE/DX = 0.0001 ! ! D53 D(19,8,15,16) -7.5331 -DE/DX = 0.0001 ! ! D54 D(19,8,15,17) 124.2189 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.760852 -2.621070 -0.168447 2 6 0 -2.341359 -2.621130 -0.168781 3 6 0 -1.642095 -1.416135 -0.168832 4 6 0 -2.353095 -0.207418 -0.168520 5 6 0 -3.748932 -0.207363 -0.168154 6 6 0 -4.460026 -1.416025 -0.168120 7 6 0 -4.400567 -3.967414 -0.168538 8 6 0 -1.701757 -3.967516 -0.168999 9 1 0 -0.553635 -1.411075 -0.169109 10 1 0 -1.808457 0.736192 -0.168563 11 1 0 -4.293497 0.736289 -0.167893 12 1 0 -5.548485 -1.410880 -0.167842 13 1 0 -5.070708 -4.102222 0.706070 14 1 0 -1.031499 -4.102329 0.705524 15 16 0 -3.051263 -5.127500 -0.168938 16 8 0 -3.051548 -5.862811 -1.414499 17 8 0 -3.051025 -5.863174 1.076410 18 1 0 -5.070904 -4.101915 -1.043060 19 1 0 -1.031624 -4.102208 -1.043618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437417 1.393192 0.000000 4 C 2.794190 2.413740 1.402325 0.000000 5 C 2.413737 2.794196 2.428969 1.395838 0.000000 6 C 1.393191 2.437422 2.817931 2.428969 1.402326 7 C 1.490596 2.460247 3.757418 4.281321 3.816099 8 C 2.460241 1.490586 2.552079 3.816094 4.281317 9 H 3.427875 2.158747 1.088472 2.164913 3.414506 10 H 3.883691 3.399352 2.158747 1.089509 2.157717 11 H 3.399349 3.883697 3.415093 2.157717 1.089509 12 H 2.158749 3.427880 3.906394 3.414504 2.164911 13 H 2.162016 3.226196 4.442511 4.829061 4.204912 14 H 3.226037 2.161965 2.890150 4.204866 4.828925 15 S 2.604939 2.604968 3.969885 4.969371 4.969355 16 O 3.544664 3.544669 4.828165 5.832990 5.832993 17 O 3.544680 3.544711 4.828237 5.833055 5.833027 18 H 2.161963 3.226067 4.442344 4.828914 4.204831 19 H 3.226202 2.162022 2.890141 4.204934 4.829081 6 7 8 9 10 6 C 0.000000 7 C 2.552082 0.000000 8 C 3.757414 2.698810 0.000000 9 H 3.906394 4.618847 2.802422 0.000000 10 H 3.415093 5.370563 4.704918 2.487034 0.000000 11 H 2.158747 4.704922 5.370558 4.312510 2.485040 12 H 1.088471 2.802425 4.618843 4.994850 4.312508 13 H 2.890121 1.110046 3.483349 5.330305 5.900637 14 H 4.442328 3.483217 1.110049 2.869875 4.977849 15 S 3.969844 1.779444 1.779531 4.477718 5.993952 16 O 4.828165 2.639091 2.639195 5.254380 6.829676 17 O 4.828175 2.639141 2.639145 5.254470 6.829756 18 H 2.890103 1.110059 3.483275 5.330115 5.900473 19 H 4.442524 3.483348 1.110035 2.869745 4.977882 11 12 13 14 15 11 H 0.000000 12 H 2.487032 0.000000 13 H 4.977857 2.869725 0.000000 14 H 5.900484 5.330087 4.039208 0.000000 15 S 5.993928 4.477655 2.427960 2.427983 0.000000 16 O 6.829684 5.254383 3.416650 3.416781 1.446412 17 O 6.829710 5.254369 2.705036 2.704924 1.446412 18 H 4.977800 2.869801 1.749131 4.401629 2.427935 19 H 5.900658 5.330316 4.401773 1.749142 2.428010 16 17 18 19 16 O 0.000000 17 O 2.490910 0.000000 18 H 2.704908 3.416739 0.000000 19 H 2.705063 3.416650 4.039281 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 0.698784 -0.709733 -0.000023 2 6 0 0.698799 0.709760 0.000000 3 6 0 1.903831 1.408961 0.000046 4 6 0 3.112510 0.697898 0.000038 5 6 0 3.112492 -0.697940 -0.000024 6 6 0 1.903793 -1.408970 -0.000050 7 6 0 -0.647593 -1.349377 0.000042 8 6 0 -0.647554 1.349433 -0.000086 9 1 0 1.908947 2.497421 0.000087 10 1 0 4.056149 1.242487 0.000078 11 1 0 4.056116 -1.242553 -0.000050 12 1 0 1.908882 -2.497429 -0.000090 13 1 0 -0.782329 -2.019702 -0.874436 14 1 0 -0.782225 2.019506 -0.874771 15 16 0 -1.807609 -0.000013 0.000006 16 8 0 -2.543072 0.000013 1.245478 17 8 0 -2.543130 -0.000008 -1.245432 18 1 0 -0.782235 -2.019517 0.874694 19 1 0 -0.782318 2.019764 0.874370 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274332 0.6757621 0.5999181 ********************************************************************** 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 -- -1.17790 -1.11925 -1.04473 -1.03166 -0.99806 Alpha occ. eigenvalues -- -0.91460 -0.89279 -0.79305 -0.76061 -0.72275 Alpha occ. eigenvalues -- -0.64536 -0.59843 -0.59556 -0.59533 -0.55556 Alpha occ. eigenvalues -- -0.54834 -0.53901 -0.53418 -0.52355 -0.52250 Alpha occ. eigenvalues -- -0.48028 -0.47608 -0.45923 -0.43302 -0.42817 Alpha occ. eigenvalues -- -0.42114 -0.40654 -0.37284 -0.36093 Alpha virt. eigenvalues -- -0.00753 -0.00741 0.02411 0.07695 0.09674 Alpha virt. eigenvalues -- 0.10710 0.12250 0.13357 0.13879 0.14559 Alpha virt. eigenvalues -- 0.15943 0.16285 0.16481 0.16953 0.17231 Alpha virt. eigenvalues -- 0.17719 0.18796 0.19787 0.20411 0.20668 Alpha virt. eigenvalues -- 0.20947 0.21154 0.21497 0.32224 0.32733 Alpha virt. eigenvalues -- 0.32963 0.34538 0.36207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956753 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956744 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169736 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137205 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169734 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 4.797265 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797239 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842482 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848854 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848853 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842484 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772877 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772885 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555510 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924202 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924203 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772872 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 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 0.772890 Mulliken charges: 1 1 C 0.043247 2 C 0.043256 3 C -0.169736 4 C -0.137205 5 C -0.137211 6 C -0.169734 7 C -0.797265 8 C -0.797239 9 H 0.157518 10 H 0.151146 11 H 0.151147 12 H 0.157516 13 H 0.227123 14 H 0.227115 15 S 2.444490 16 O -0.924202 17 O -0.924203 18 H 0.227128 19 H 0.227110 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043247 2 C 0.043256 3 C -0.012218 4 C 0.013941 5 C 0.013936 6 C -0.012218 7 C -0.343014 8 C -0.343014 15 S 2.444490 16 O -0.924202 17 O -0.924203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5754 Y= -0.0004 Z= -0.0001 Tot= 5.5754 N-N= 3.409427820672D+02 E-N=-6.097302609825D+02 KE=-3.445566413377D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|GCF14|03-Mar-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-3.7608516637,-2.6210704404,-0.1684473088|C,-2.341 3592413,-2.6211295486,-0.1687805673|C,-1.6420949688,-1.4161345766,-0.1 688315846|C,-2.3530947752,-0.2074180375,-0.1685198177|C,-3.7489324843, -0.207363293,-0.1681537288|C,-4.4600263667,-1.416024963,-0.1681200408| C,-4.4005665844,-3.9674142402,-0.1685380163|C,-1.7017567168,-3.9675158 468,-0.1689986448|H,-0.5536351532,-1.4110753701,-0.169109207|H,-1.8084 571146,0.736192161,-0.1685629917|H,-4.2934969237,0.7362888406,-0.16789 31978|H,-5.5484852871,-1.4108795246,-0.1678424727|H,-5.0707078158,-4.1 022222682,0.706070476|H,-1.0314994719,-4.102329223,0.7055242137|S,-3.0 512629309,-5.1275002428,-0.168937533|O,-3.051547516,-5.8628110277,-1.4 144994101|O,-3.0510248871,-5.8631739603,1.0764100972|H,-5.0709043929,- 4.101914507,-1.0430601141|H,-1.0316236154,-4.1022082017,-1.0436176217| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.1016443|RMSD=6.849e-009|RMSF =7.465e-005|Dipole=-0.0000509,2.193544,0.0003202|PG=C01 [X(C8H8O2S1)]| |@ IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 03 13:59:23 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\chelotropic product pm6 opt to min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.7608516637,-2.6210704404,-0.1684473088 C,0,-2.3413592413,-2.6211295486,-0.1687805673 C,0,-1.6420949688,-1.4161345766,-0.1688315846 C,0,-2.3530947752,-0.2074180375,-0.1685198177 C,0,-3.7489324843,-0.207363293,-0.1681537288 C,0,-4.4600263667,-1.416024963,-0.1681200408 C,0,-4.4005665844,-3.9674142402,-0.1685380163 C,0,-1.7017567168,-3.9675158468,-0.1689986448 H,0,-0.5536351532,-1.4110753701,-0.169109207 H,0,-1.8084571146,0.736192161,-0.1685629917 H,0,-4.2934969237,0.7362888406,-0.1678931978 H,0,-5.5484852871,-1.4108795246,-0.1678424727 H,0,-5.0707078158,-4.1022222682,0.706070476 H,0,-1.0314994719,-4.102329223,0.7055242137 S,0,-3.0512629309,-5.1275002428,-0.168937533 O,0,-3.051547516,-5.8628110277,-1.4144994101 O,0,-3.0510248871,-5.8631739603,1.0764100972 H,0,-5.0709043929,-4.101914507,-1.0430601141 H,0,-1.0316236154,-4.1022082017,-1.0436176217 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4195 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0885 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.11 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7794 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.1101 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.11 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7795 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.11 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.125 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4123 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4627 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1244 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4125 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4631 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.408 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.3931 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1989 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4674 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5419 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9907 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4674 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9907 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5419 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4078 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.3934 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1988 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.6375 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2731 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 111.6324 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2579 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 103.9718 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 112.2553 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.6339 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.271 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 111.6394 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2535 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 103.9741 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 112.2563 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6311 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.358 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.361 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.3598 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.3567 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.8728 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0024 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9951 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9951 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0074 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0014 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9987 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9958 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.004 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.059 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 0.0042 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -122.0445 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9436 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -179.9985 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 57.9529 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0015 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9986 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.9958 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0041 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0394 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0066 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 122.0591 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.958 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.996 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -57.9435 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0004 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.9998 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.9996 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0003 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0013 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9988 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.9988 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0011 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0004 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9995 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9997 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0004 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -0.0001 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -114.1244 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 114.1216 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.6526 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 124.2232 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) -7.5308 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 121.6445 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) 7.5203 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) -124.2337 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0035 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 114.1193 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -114.1287 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.6406 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -124.2366 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 7.5154 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -121.6559 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) -7.5331 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) 124.2189 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.760852 -2.621070 -0.168447 2 6 0 -2.341359 -2.621130 -0.168781 3 6 0 -1.642095 -1.416135 -0.168832 4 6 0 -2.353095 -0.207418 -0.168520 5 6 0 -3.748932 -0.207363 -0.168154 6 6 0 -4.460026 -1.416025 -0.168120 7 6 0 -4.400567 -3.967414 -0.168538 8 6 0 -1.701757 -3.967516 -0.168999 9 1 0 -0.553635 -1.411075 -0.169109 10 1 0 -1.808457 0.736192 -0.168563 11 1 0 -4.293497 0.736289 -0.167893 12 1 0 -5.548485 -1.410880 -0.167842 13 1 0 -5.070708 -4.102222 0.706070 14 1 0 -1.031499 -4.102329 0.705524 15 16 0 -3.051263 -5.127500 -0.168938 16 8 0 -3.051548 -5.862811 -1.414499 17 8 0 -3.051025 -5.863174 1.076410 18 1 0 -5.070904 -4.101915 -1.043060 19 1 0 -1.031624 -4.102208 -1.043618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437417 1.393192 0.000000 4 C 2.794190 2.413740 1.402325 0.000000 5 C 2.413737 2.794196 2.428969 1.395838 0.000000 6 C 1.393191 2.437422 2.817931 2.428969 1.402326 7 C 1.490596 2.460247 3.757418 4.281321 3.816099 8 C 2.460241 1.490586 2.552079 3.816094 4.281317 9 H 3.427875 2.158747 1.088472 2.164913 3.414506 10 H 3.883691 3.399352 2.158747 1.089509 2.157717 11 H 3.399349 3.883697 3.415093 2.157717 1.089509 12 H 2.158749 3.427880 3.906394 3.414504 2.164911 13 H 2.162016 3.226196 4.442511 4.829061 4.204912 14 H 3.226037 2.161965 2.890150 4.204866 4.828925 15 S 2.604939 2.604968 3.969885 4.969371 4.969355 16 O 3.544664 3.544669 4.828165 5.832990 5.832993 17 O 3.544680 3.544711 4.828237 5.833055 5.833027 18 H 2.161963 3.226067 4.442344 4.828914 4.204831 19 H 3.226202 2.162022 2.890141 4.204934 4.829081 6 7 8 9 10 6 C 0.000000 7 C 2.552082 0.000000 8 C 3.757414 2.698810 0.000000 9 H 3.906394 4.618847 2.802422 0.000000 10 H 3.415093 5.370563 4.704918 2.487034 0.000000 11 H 2.158747 4.704922 5.370558 4.312510 2.485040 12 H 1.088471 2.802425 4.618843 4.994850 4.312508 13 H 2.890121 1.110046 3.483349 5.330305 5.900637 14 H 4.442328 3.483217 1.110049 2.869875 4.977849 15 S 3.969844 1.779444 1.779531 4.477718 5.993952 16 O 4.828165 2.639091 2.639195 5.254380 6.829676 17 O 4.828175 2.639141 2.639145 5.254470 6.829756 18 H 2.890103 1.110059 3.483275 5.330115 5.900473 19 H 4.442524 3.483348 1.110035 2.869745 4.977882 11 12 13 14 15 11 H 0.000000 12 H 2.487032 0.000000 13 H 4.977857 2.869725 0.000000 14 H 5.900484 5.330087 4.039208 0.000000 15 S 5.993928 4.477655 2.427960 2.427983 0.000000 16 O 6.829684 5.254383 3.416650 3.416781 1.446412 17 O 6.829710 5.254369 2.705036 2.704924 1.446412 18 H 4.977800 2.869801 1.749131 4.401629 2.427935 19 H 5.900658 5.330316 4.401773 1.749142 2.428010 16 17 18 19 16 O 0.000000 17 O 2.490910 0.000000 18 H 2.704908 3.416739 0.000000 19 H 2.705063 3.416650 4.039281 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 0.698784 -0.709733 -0.000023 2 6 0 0.698799 0.709760 0.000000 3 6 0 1.903831 1.408961 0.000046 4 6 0 3.112510 0.697898 0.000038 5 6 0 3.112492 -0.697940 -0.000024 6 6 0 1.903793 -1.408970 -0.000050 7 6 0 -0.647593 -1.349377 0.000042 8 6 0 -0.647554 1.349433 -0.000086 9 1 0 1.908947 2.497421 0.000087 10 1 0 4.056149 1.242487 0.000078 11 1 0 4.056116 -1.242553 -0.000050 12 1 0 1.908882 -2.497429 -0.000090 13 1 0 -0.782329 -2.019702 -0.874436 14 1 0 -0.782225 2.019506 -0.874771 15 16 0 -1.807609 -0.000013 0.000006 16 8 0 -2.543072 0.000013 1.245478 17 8 0 -2.543130 -0.000008 -1.245432 18 1 0 -0.782235 -2.019517 0.874694 19 1 0 -0.782318 2.019764 0.874370 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274332 0.6757621 0.5999181 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 340.9427820672 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: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\chelotropic product pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644279878 A.U. after 2 cycles NFock= 1 Conv=0.59D-09 -V/T= 0.9970 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=2.39D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.59D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.89D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.84D-05 Max=3.41D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.02D-06 Max=7.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 26 RMS=1.09D-06 Max=8.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.81D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.59 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 -- -1.17790 -1.11925 -1.04473 -1.03166 -0.99806 Alpha occ. eigenvalues -- -0.91460 -0.89279 -0.79305 -0.76061 -0.72275 Alpha occ. eigenvalues -- -0.64536 -0.59843 -0.59556 -0.59533 -0.55556 Alpha occ. eigenvalues -- -0.54834 -0.53901 -0.53418 -0.52355 -0.52250 Alpha occ. eigenvalues -- -0.48028 -0.47608 -0.45923 -0.43302 -0.42817 Alpha occ. eigenvalues -- -0.42114 -0.40654 -0.37284 -0.36093 Alpha virt. eigenvalues -- -0.00753 -0.00741 0.02411 0.07695 0.09674 Alpha virt. eigenvalues -- 0.10710 0.12250 0.13357 0.13879 0.14559 Alpha virt. eigenvalues -- 0.15943 0.16285 0.16481 0.16953 0.17231 Alpha virt. eigenvalues -- 0.17719 0.18796 0.19787 0.20411 0.20668 Alpha virt. eigenvalues -- 0.20947 0.21154 0.21497 0.32224 0.32733 Alpha virt. eigenvalues -- 0.32963 0.34538 0.36207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956753 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956744 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169736 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137205 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169734 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 4.797265 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797239 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842482 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848854 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848853 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842484 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772877 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772885 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555510 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924202 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924203 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772872 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 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 0.772890 Mulliken charges: 1 1 C 0.043247 2 C 0.043256 3 C -0.169736 4 C -0.137205 5 C -0.137211 6 C -0.169734 7 C -0.797265 8 C -0.797239 9 H 0.157518 10 H 0.151146 11 H 0.151147 12 H 0.157516 13 H 0.227123 14 H 0.227115 15 S 2.444490 16 O -0.924202 17 O -0.924203 18 H 0.227128 19 H 0.227110 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043247 2 C 0.043256 3 C -0.012218 4 C 0.013941 5 C 0.013936 6 C -0.012218 7 C -0.343014 8 C -0.343014 15 S 2.444490 16 O -0.924202 17 O -0.924203 APT charges: 1 1 C 0.135371 2 C 0.135372 3 C -0.190043 4 C -0.187402 5 C -0.187428 6 C -0.190028 7 C -1.152885 8 C -1.152814 9 H 0.187775 10 H 0.190325 11 H 0.190326 12 H 0.187772 13 H 0.271894 14 H 0.271870 15 S 3.461471 16 O -1.257628 17 O -1.257631 18 H 0.271889 19 H 0.271877 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135371 2 C 0.135372 3 C -0.002268 4 C 0.002923 5 C 0.002898 6 C -0.002255 7 C -0.609102 8 C -0.609067 15 S 3.461471 16 O -1.257628 17 O -1.257631 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5754 Y= -0.0004 Z= -0.0001 Tot= 5.5754 N-N= 3.409427820672D+02 E-N=-6.097302609708D+02 KE=-3.445566413916D+01 Exact polarizability: 112.876 0.001 89.480 0.001 0.001 42.422 Approx polarizability: 83.530 0.001 79.054 0.001 0.001 32.947 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 --- -0.1396 -0.0324 -0.0095 3.1810 5.1037 6.0393 Low frequencies --- 51.7735 128.1136 230.7177 Diagonal vibrational polarizability: 47.8247890 41.0371290 108.1132101 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 -- 51.7721 128.1136 230.7177 Red. masses -- 5.0519 3.8521 3.5091 Frc consts -- 0.0080 0.0373 0.1101 IR Inten -- 7.7675 0.0000 12.2504 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.17 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.17 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 14 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 17 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 18 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 19 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 4 5 6 A A A Frequencies -- 263.4987 298.7374 299.2932 Red. masses -- 3.2551 10.8262 5.8791 Frc consts -- 0.1332 0.5693 0.3103 IR Inten -- 0.0000 13.1271 20.9755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.17 0.01 0.00 -0.03 0.25 0.00 2 6 0.00 0.00 0.03 0.17 -0.01 0.00 0.03 0.25 0.00 3 6 0.00 0.00 -0.02 0.21 -0.03 0.00 0.16 0.04 0.00 4 6 0.00 0.00 -0.04 0.24 0.00 0.00 0.07 -0.16 0.00 5 6 0.00 0.00 0.04 0.23 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 0.02 0.20 0.03 0.00 -0.16 0.04 0.00 7 6 0.00 0.00 -0.18 0.08 0.12 0.00 0.05 0.16 0.00 8 6 0.00 0.00 0.18 0.08 -0.11 0.00 -0.05 0.16 0.00 9 1 0.00 0.00 -0.03 0.22 -0.03 0.00 0.37 0.04 0.00 10 1 0.00 0.00 -0.09 0.23 0.01 0.00 0.14 -0.28 0.00 11 1 0.00 0.00 0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 12 1 0.00 0.00 0.03 0.21 0.03 0.00 -0.38 0.04 0.00 13 1 0.03 0.24 -0.38 0.10 0.12 0.00 0.10 0.13 0.00 14 1 -0.03 0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 17 8 0.00 -0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 18 1 -0.03 -0.24 -0.38 0.10 0.12 0.00 0.10 0.13 0.00 19 1 0.03 -0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 7 8 9 A A A Frequencies -- 325.0574 404.0833 450.0555 Red. masses -- 2.6794 2.5565 6.7343 Frc consts -- 0.1668 0.2459 0.8037 IR Inten -- 7.9392 14.2581 151.1138 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 -0.18 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 4 6 0.00 0.00 0.02 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 0.02 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 7 6 0.00 0.00 0.11 0.00 0.00 -0.01 -0.09 0.13 0.00 8 6 0.00 0.00 0.11 0.00 0.00 -0.01 0.09 0.13 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 10 1 0.00 0.00 0.04 0.00 0.00 0.11 -0.11 0.15 0.00 11 1 0.00 0.00 0.04 0.00 0.00 0.11 0.11 0.15 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 13 1 0.01 -0.30 0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 14 1 0.01 0.30 0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 15 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 17 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 18 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 19 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 10 11 12 A A A Frequencies -- 455.2289 495.8466 535.2043 Red. masses -- 2.3525 12.6045 6.0891 Frc consts -- 0.2872 1.8259 1.0276 IR Inten -- 0.0000 151.6538 0.4645 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 -0.11 0.00 -0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 0.11 0.00 0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.28 -0.12 0.01 14 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.28 -0.12 -0.01 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 17 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 18 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 19 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.28 -0.12 0.01 13 14 15 A A A Frequencies -- 586.9588 638.1561 796.7872 Red. masses -- 6.5186 2.5559 1.1838 Frc consts -- 1.3232 0.6133 0.4428 IR Inten -- 23.0351 0.0000 43.6175 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 14 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 15 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 17 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 18 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 19 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 16 17 18 A A A Frequencies -- 797.9811 824.5792 850.1655 Red. masses -- 4.5364 5.8557 6.3795 Frc consts -- 1.7020 2.3458 2.7167 IR Inten -- 38.3507 11.8428 198.9834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.09 -0.05 0.00 0.00 -0.02 0.00 2 6 -0.01 -0.01 0.00 -0.09 -0.05 0.00 0.00 -0.02 0.00 3 6 -0.03 -0.06 0.00 0.05 -0.24 0.00 -0.05 -0.02 0.00 4 6 0.03 -0.01 0.00 0.28 0.17 0.00 -0.08 -0.01 0.00 5 6 0.03 0.01 0.00 -0.28 0.17 0.00 0.08 -0.01 0.00 6 6 -0.03 0.06 0.00 -0.05 -0.24 0.00 0.05 -0.02 0.00 7 6 -0.15 0.32 0.00 0.13 0.14 0.00 -0.24 0.30 0.00 8 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 0.24 0.30 0.00 9 1 -0.04 -0.06 0.00 -0.15 -0.22 0.00 -0.10 -0.01 0.00 10 1 -0.01 0.06 0.00 0.30 0.08 0.00 -0.13 0.09 0.00 11 1 -0.01 -0.06 0.00 -0.30 0.08 0.00 0.13 0.09 0.00 12 1 -0.04 0.06 0.00 0.15 -0.22 0.00 0.10 -0.01 0.00 13 1 -0.26 0.32 -0.02 0.20 0.13 -0.02 -0.25 0.27 -0.03 14 1 -0.26 -0.32 -0.02 -0.20 0.13 0.02 0.25 0.27 0.03 15 16 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 16 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 17 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 18 1 -0.26 0.32 0.02 0.20 0.13 0.02 -0.25 0.27 0.03 19 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 0.25 0.27 -0.03 19 20 21 A A A Frequencies -- 874.6940 884.8029 900.2671 Red. masses -- 1.4871 2.9399 1.8408 Frc consts -- 0.6704 1.3560 0.8790 IR Inten -- 0.0000 11.7955 61.9694 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 14 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 18 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 19 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 22 23 24 A A A Frequencies -- 913.3291 956.5660 983.7731 Red. masses -- 1.4430 1.4832 1.6443 Frc consts -- 0.7092 0.7996 0.9376 IR Inten -- 0.0000 1.9463 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 14 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 18 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 19 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 25 26 27 A A A Frequencies -- 1028.4707 1035.9050 1052.2376 Red. masses -- 15.6024 1.2136 1.1911 Frc consts -- 9.7236 0.7673 0.7770 IR Inten -- 438.0835 93.0520 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 2 6 0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 3 6 -0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 4 6 0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 7 6 0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 8 6 0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 9 1 0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 10 1 -0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 1 -0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 12 1 0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 13 1 -0.11 -0.07 0.05 0.48 0.00 -0.05 -0.49 0.02 0.04 14 1 -0.11 0.07 0.05 0.48 0.00 -0.05 0.49 0.02 -0.04 15 16 0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 16 8 -0.32 0.00 0.50 -0.02 0.00 0.03 0.00 0.00 0.00 17 8 -0.32 0.00 -0.50 0.02 0.00 0.03 0.00 0.00 0.00 18 1 -0.11 -0.07 -0.05 -0.48 0.00 -0.05 0.49 -0.02 0.04 19 1 -0.11 0.07 -0.05 -0.48 0.00 -0.05 -0.49 -0.02 -0.04 28 29 30 A A A Frequencies -- 1076.0626 1136.9710 1146.4038 Red. masses -- 3.4550 1.4867 1.5263 Frc consts -- 2.3571 1.1323 1.1818 IR Inten -- 77.0112 16.4615 7.6990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 0.02 -0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 0.02 0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 -0.06 0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.18 0.00 0.10 0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.18 0.00 0.10 -0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 -0.06 -0.07 0.00 -0.01 -0.10 0.00 7 6 -0.07 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.04 0.00 8 6 -0.07 0.01 0.00 0.00 0.01 0.00 0.05 -0.04 0.00 9 1 -0.49 0.02 0.00 -0.55 0.07 0.00 0.37 -0.09 0.00 10 1 0.23 -0.31 0.00 -0.11 0.40 0.00 -0.27 0.48 0.00 11 1 0.23 0.31 0.00 -0.11 -0.40 0.00 0.27 0.48 0.00 12 1 -0.49 -0.02 0.00 -0.55 -0.07 0.00 -0.37 -0.09 0.00 13 1 0.00 -0.03 0.01 -0.03 0.01 -0.01 -0.08 -0.08 0.05 14 1 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.08 -0.08 -0.05 15 16 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.03 -0.01 -0.03 0.01 0.01 -0.08 -0.08 -0.05 19 1 0.00 0.03 -0.01 -0.03 -0.01 0.01 0.08 -0.08 0.05 31 32 33 A A A Frequencies -- 1185.7773 1204.0888 1208.9666 Red. masses -- 6.4033 1.1285 1.1609 Frc consts -- 5.3047 0.9640 0.9997 IR Inten -- 628.1425 133.7329 28.1493 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.00 -0.07 -0.04 0.06 0.00 0.05 -0.06 0.00 8 6 0.00 0.00 -0.07 0.04 0.06 0.00 0.05 0.06 0.00 9 1 0.00 0.00 0.01 -0.24 -0.01 0.00 -0.11 -0.01 0.00 10 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.07 -0.15 0.00 11 1 0.00 0.00 0.00 0.02 0.01 0.00 0.07 0.15 0.00 12 1 0.00 0.00 0.01 0.24 -0.01 0.00 -0.11 0.01 0.00 13 1 0.33 -0.26 0.09 0.18 -0.34 0.26 -0.19 0.35 -0.27 14 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 -0.19 -0.35 -0.27 15 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 -0.19 0.35 0.27 19 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 -0.19 -0.35 0.27 34 35 36 A A A Frequencies -- 1219.1341 1232.3821 1246.4302 Red. masses -- 1.1994 1.2289 1.3709 Frc consts -- 1.0503 1.0997 1.2548 IR Inten -- 53.5885 121.2446 291.7912 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.03 0.00 0.03 0.03 0.00 2 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 0.03 -0.03 0.00 3 6 -0.03 0.00 0.00 0.05 0.02 0.00 0.05 -0.04 0.00 4 6 0.02 0.01 0.00 -0.02 0.05 0.00 -0.06 0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 -0.06 -0.02 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 0.05 0.04 0.00 7 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.08 0.00 0.00 8 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.08 0.00 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 0.05 -0.04 0.00 10 1 0.15 -0.22 0.00 -0.25 0.44 0.00 -0.21 0.27 0.00 11 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 -0.21 -0.27 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 0.05 0.04 0.00 13 1 -0.40 -0.14 0.18 0.14 0.15 -0.16 -0.39 -0.08 0.14 14 1 0.40 -0.14 -0.18 0.14 -0.15 -0.16 -0.39 0.08 0.14 15 16 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 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 -0.40 -0.14 -0.18 0.14 0.15 0.16 -0.39 -0.08 -0.14 19 1 0.40 -0.14 0.18 0.14 -0.15 0.16 -0.39 0.08 -0.14 37 38 39 A A A Frequencies -- 1255.9614 1288.7033 1374.2833 Red. masses -- 1.9390 1.5752 3.9663 Frc consts -- 1.8021 1.5413 4.4135 IR Inten -- 51.6657 0.2157 58.3499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 2 6 0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.00 0.00 3 6 0.02 0.05 0.00 0.07 0.01 0.00 0.09 -0.10 0.00 4 6 -0.01 0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 0.00 5 6 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 0.00 6 6 -0.02 0.05 0.00 -0.07 0.01 0.00 0.09 0.10 0.00 7 6 0.09 0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 8 6 -0.09 0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 9 1 0.62 0.04 0.00 -0.42 0.01 0.00 -0.48 -0.09 0.00 10 1 -0.06 0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 11 1 0.07 0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 12 1 -0.62 0.04 0.00 0.42 0.01 0.00 -0.48 0.09 0.00 13 1 0.03 -0.11 0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 14 1 -0.02 -0.11 -0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 15 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 18 1 0.03 -0.11 -0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 19 1 -0.02 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 40 41 42 A A A Frequencies -- 1498.4494 1518.7641 1641.7297 Red. masses -- 5.1503 5.5892 10.3410 Frc consts -- 6.8134 7.5959 16.4216 IR Inten -- 6.1931 78.4125 0.7837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.29 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.29 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.08 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.08 0.21 0.00 7 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 8 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 9 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 11 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 12 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 13 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 14 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 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 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 19 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 43 44 45 A A A Frequencies -- 1660.1304 2657.1531 2658.4530 Red. masses -- 11.3507 1.0840 1.0853 Frc consts -- 18.4313 4.5092 4.5190 IR Inten -- 2.6559 0.0328 325.7918 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 8 6 0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 9 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 0.03 0.07 0.32 0.38 -0.07 -0.32 -0.37 14 1 -0.03 -0.02 -0.03 -0.07 0.32 -0.37 -0.07 0.32 -0.38 15 16 0.00 0.01 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 0.03 -0.02 -0.03 -0.07 -0.32 0.38 0.07 0.32 -0.37 19 1 -0.03 -0.02 0.03 0.07 -0.32 -0.37 0.07 -0.32 -0.38 46 47 48 A A A Frequencies -- 2740.0162 2745.3726 2746.9422 Red. masses -- 1.0500 1.0532 1.0691 Frc consts -- 4.6444 4.6771 4.7528 IR Inten -- 266.3961 24.3120 4.0798 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 8 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 9 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.27 0.00 10 1 -0.06 -0.03 0.00 0.01 0.01 0.00 0.55 0.32 0.00 11 1 0.06 -0.03 0.00 0.02 -0.01 0.00 -0.55 0.32 0.00 12 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.27 0.00 13 1 -0.06 -0.29 -0.39 0.06 0.29 0.38 -0.01 -0.05 -0.06 14 1 0.06 -0.29 0.39 0.06 -0.29 0.38 0.01 -0.05 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 -0.06 -0.29 0.39 0.06 0.29 -0.38 -0.01 -0.05 0.06 19 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.07 49 50 51 A A A Frequencies -- 2753.6249 2758.1543 2767.3571 Red. masses -- 1.0701 1.0722 1.0783 Frc consts -- 4.7804 4.8059 4.8653 IR Inten -- 89.8383 331.3571 80.4390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 10 1 -0.45 -0.26 0.00 0.25 0.14 0.00 0.41 0.24 0.00 11 1 -0.45 0.26 0.00 -0.25 0.14 0.00 0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 13 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 14 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 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 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 19 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 714.060882670.675413008.31259 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52743 0.67576 0.59992 Zero-point vibrational energy 357585.3 (Joules/Mol) 85.46494 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.49 184.33 331.95 379.12 429.82 (Kelvin) 430.62 467.68 581.38 647.53 654.97 713.41 770.04 844.50 918.16 1146.40 1148.12 1186.38 1223.20 1258.49 1273.03 1295.28 1314.08 1376.28 1415.43 1479.74 1490.43 1513.93 1548.21 1635.85 1649.42 1706.07 1732.41 1739.43 1754.06 1773.12 1793.33 1807.05 1854.15 1977.28 2155.93 2185.16 2362.08 2388.55 3823.05 3824.92 3942.27 3949.97 3952.23 3961.85 3968.36 3981.60 Zero-point correction= 0.136197 (Hartree/Particle) Thermal correction to Energy= 0.145227 Thermal correction to Enthalpy= 0.146171 Thermal correction to Gibbs Free Energy= 0.101645 Sum of electronic and zero-point Energies= 0.034553 Sum of electronic and thermal Energies= 0.043583 Sum of electronic and thermal Enthalpies= 0.044527 Sum of electronic and thermal Free Energies= 0.000001 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.131 35.994 93.714 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.354 30.032 22.320 Vibration 1 0.596 1.977 4.749 Vibration 2 0.611 1.925 2.974 Vibration 3 0.652 1.794 1.873 Vibration 4 0.670 1.740 1.638 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.625 1.285 Vibration 8 0.769 1.461 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.814 1.349 0.780 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176481D-46 -46.753302 -107.653456 Total V=0 0.781371D+16 15.892857 36.594657 Vib (Bot) 0.240435D-60 -60.619002 -139.580411 Vib (Bot) 1 0.399225D+01 0.601218 1.384355 Vib (Bot) 2 0.159203D+01 0.201952 0.465012 Vib (Bot) 3 0.853409D+00 -0.068843 -0.158517 Vib (Bot) 4 0.735851D+00 -0.133210 -0.306728 Vib (Bot) 5 0.637054D+00 -0.195824 -0.450902 Vib (Bot) 6 0.635672D+00 -0.196767 -0.453072 Vib (Bot) 7 0.576548D+00 -0.239165 -0.550697 Vib (Bot) 8 0.439766D+00 -0.356778 -0.821513 Vib (Bot) 9 0.381019D+00 -0.419054 -0.964907 Vib (Bot) 10 0.375103D+00 -0.425850 -0.980556 Vib (Bot) 11 0.332680D+00 -0.477974 -1.100576 Vib (Bot) 12 0.297368D+00 -0.526706 -1.212785 Vib (Bot) 13 0.257801D+00 -0.588715 -1.355565 Vib (V=0) 0.106453D+03 2.027157 4.667702 Vib (V=0) 1 0.452344D+01 0.655469 1.509272 Vib (V=0) 2 0.216870D+01 0.336200 0.774129 Vib (V=0) 3 0.148909D+01 0.172922 0.398168 Vib (V=0) 4 0.138965D+01 0.142905 0.329052 Vib (V=0) 5 0.130984D+01 0.117218 0.269903 Vib (V=0) 6 0.130875D+01 0.116857 0.269074 Vib (V=0) 7 0.126316D+01 0.101457 0.233613 Vib (V=0) 8 0.116588D+01 0.066653 0.153475 Vib (V=0) 9 0.112863D+01 0.052551 0.121004 Vib (V=0) 10 0.112506D+01 0.051176 0.117838 Vib (V=0) 11 0.110056D+01 0.041615 0.095822 Vib (V=0) 12 0.108175D+01 0.034125 0.078576 Vib (V=0) 13 0.106255D+01 0.026349 0.060671 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857405D+06 5.933186 13.661666 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183148 -0.000109186 -0.000000402 2 6 -0.000183079 -0.000106848 0.000000407 3 6 0.000044439 -0.000081124 0.000000177 4 6 -0.000059545 0.000049281 -0.000000230 5 6 0.000059455 0.000049134 0.000000289 6 6 -0.000044116 -0.000080556 -0.000000207 7 6 -0.000173184 -0.000087238 -0.000003926 8 6 0.000144989 -0.000110110 0.000003984 9 1 -0.000018105 0.000027817 0.000000247 10 1 -0.000021159 -0.000046170 0.000000156 11 1 0.000021180 -0.000046123 -0.000000199 12 1 0.000018041 0.000027691 -0.000000218 13 1 0.000103808 0.000104021 0.000032718 14 1 -0.000100958 0.000101915 0.000029438 15 16 0.000026202 0.000168671 -0.000000099 16 8 0.000001439 -0.000033700 -0.000015146 17 8 -0.000002370 -0.000033621 0.000015303 18 1 0.000102363 0.000101709 -0.000029070 19 1 -0.000102548 0.000104436 -0.000033222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183148 RMS 0.000074648 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000199360 RMS 0.000043341 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00529 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02131 0.02616 0.02737 0.02784 Eigenvalues --- 0.03020 0.03126 0.03161 0.03187 0.05141 Eigenvalues --- 0.05981 0.06202 0.06600 0.07698 0.07736 Eigenvalues --- 0.08941 0.09144 0.10738 0.10891 0.10959 Eigenvalues --- 0.10968 0.14912 0.15374 0.15461 0.16231 Eigenvalues --- 0.16734 0.21593 0.22415 0.24276 0.25022 Eigenvalues --- 0.25124 0.26291 0.26400 0.27464 0.28067 Eigenvalues --- 0.28307 0.28530 0.36935 0.39073 0.46351 Eigenvalues --- 0.46706 0.51634 0.52348 0.53737 0.54468 Eigenvalues --- 0.68750 Angle between quadratic step and forces= 51.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051556 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68245 -0.00020 0.00000 -0.00058 -0.00058 2.68187 R2 2.63275 -0.00003 0.00000 0.00005 0.00005 2.63280 R3 2.81682 -0.00016 0.00000 -0.00008 -0.00008 2.81674 R4 2.63275 -0.00003 0.00000 0.00005 0.00005 2.63280 R5 2.81680 -0.00016 0.00000 -0.00006 -0.00006 2.81674 R6 2.65001 0.00000 0.00000 0.00003 0.00003 2.65004 R7 2.05691 -0.00002 0.00000 -0.00008 -0.00008 2.05683 R8 2.63775 -0.00009 0.00000 -0.00008 -0.00008 2.63767 R9 2.05887 -0.00005 0.00000 -0.00017 -0.00017 2.05870 R10 2.65001 0.00000 0.00000 0.00003 0.00003 2.65004 R11 2.05887 -0.00005 0.00000 -0.00017 -0.00017 2.05870 R12 2.05691 -0.00002 0.00000 -0.00008 -0.00008 2.05683 R13 2.09768 -0.00005 0.00000 -0.00021 -0.00021 2.09747 R14 3.36266 -0.00002 0.00000 0.00012 0.00012 3.36278 R15 2.09771 -0.00005 0.00000 -0.00024 -0.00024 2.09747 R16 2.09769 -0.00005 0.00000 -0.00022 -0.00022 2.09747 R17 3.36283 -0.00005 0.00000 -0.00004 -0.00004 3.36278 R18 2.09766 -0.00005 0.00000 -0.00019 -0.00019 2.09747 R19 2.73332 0.00003 0.00000 0.00006 0.00006 2.73338 R20 2.73332 0.00003 0.00000 0.00006 0.00006 2.73338 A1 2.09658 0.00002 0.00000 0.00012 0.00012 2.09669 A2 2.01433 0.00004 0.00000 0.00020 0.00020 2.01453 A3 2.17228 -0.00006 0.00000 -0.00032 -0.00032 2.17197 A4 2.09657 0.00002 0.00000 0.00012 0.00012 2.09669 A5 2.01433 0.00004 0.00000 0.00020 0.00020 2.01453 A6 2.17229 -0.00006 0.00000 -0.00032 -0.00032 2.17197 A7 2.08406 -0.00001 0.00000 -0.00014 -0.00014 2.08392 A8 2.10126 0.00004 0.00000 0.00033 0.00033 2.10158 A9 2.09787 -0.00002 0.00000 -0.00019 -0.00019 2.09768 A10 2.10255 -0.00001 0.00000 0.00002 0.00002 2.10257 A11 2.08640 0.00000 0.00000 -0.00006 -0.00006 2.08634 A12 2.09423 0.00001 0.00000 0.00005 0.00005 2.09428 A13 2.10255 -0.00001 0.00000 0.00002 0.00002 2.10257 A14 2.09423 0.00001 0.00000 0.00004 0.00004 2.09428 A15 2.08640 0.00000 0.00000 -0.00006 -0.00006 2.08634 A16 2.08406 -0.00001 0.00000 -0.00013 -0.00013 2.08392 A17 2.10126 0.00004 0.00000 0.00032 0.00032 2.10158 A18 2.09786 -0.00002 0.00000 -0.00019 -0.00019 2.09768 A19 1.94844 -0.00005 0.00000 -0.00112 -0.00112 1.94732 A20 1.83736 -0.00002 0.00000 -0.00029 -0.00029 1.83707 A21 1.94835 -0.00005 0.00000 -0.00103 -0.00103 1.94732 A22 1.95927 0.00003 0.00000 0.00012 0.00012 1.95939 A23 1.81465 0.00006 0.00000 0.00209 0.00209 1.81674 A24 1.95922 0.00003 0.00000 0.00017 0.00017 1.95939 A25 1.94838 -0.00005 0.00000 -0.00106 -0.00106 1.94732 A26 1.83733 -0.00002 0.00000 -0.00025 -0.00025 1.83707 A27 1.94847 -0.00005 0.00000 -0.00116 -0.00116 1.94732 A28 1.95919 0.00003 0.00000 0.00020 0.00020 1.95939 A29 1.81469 0.00006 0.00000 0.00205 0.00205 1.81674 A30 1.95924 0.00003 0.00000 0.00015 0.00015 1.95939 A31 1.72144 -0.00004 0.00000 0.00014 0.00014 1.72158 A32 1.90866 0.00002 0.00000 0.00002 0.00002 1.90867 A33 1.90871 0.00001 0.00000 -0.00004 -0.00004 1.90867 A34 1.90869 0.00001 0.00000 -0.00002 -0.00002 1.90867 A35 1.90863 0.00002 0.00000 0.00004 0.00004 1.90867 A36 2.07472 -0.00002 0.00000 -0.00010 -0.00009 2.07463 D1 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D2 3.14151 0.00000 0.00000 0.00009 0.00009 -3.14159 D3 3.14151 0.00000 0.00000 0.00009 0.00009 -3.14159 D4 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D5 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D6 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D7 -3.14152 0.00000 0.00000 -0.00007 -0.00007 3.14159 D8 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D9 2.13033 0.00000 0.00000 -0.00075 -0.00075 2.12959 D10 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D11 -2.13008 0.00000 0.00000 0.00049 0.00049 -2.12959 D12 -1.01131 0.00000 0.00000 -0.00070 -0.00070 -1.01201 D13 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D14 1.01147 0.00000 0.00000 0.00054 0.00054 1.01201 D15 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D16 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D17 -3.14152 0.00000 0.00000 -0.00007 -0.00007 3.14159 D18 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D19 -2.12999 0.00000 0.00000 0.00040 0.00040 -2.12959 D20 0.00011 0.00000 0.00000 -0.00011 -0.00012 0.00000 D21 2.13033 0.00000 0.00000 -0.00075 -0.00075 2.12959 D22 1.01156 0.00000 0.00000 0.00045 0.00045 1.01201 D23 -3.14152 0.00000 0.00000 -0.00007 -0.00007 3.14159 D24 -1.01131 0.00000 0.00000 -0.00070 -0.00070 -1.01201 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D30 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D31 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D32 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D33 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D34 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D35 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D36 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -1.99185 0.00000 0.00000 -0.00005 -0.00005 -1.99189 D39 1.99180 0.00000 0.00000 0.00010 0.00010 1.99189 D40 -2.12324 0.00006 0.00000 0.00149 0.00149 -2.12175 D41 2.16810 0.00006 0.00000 0.00144 0.00144 2.16955 D42 -0.13144 0.00006 0.00000 0.00159 0.00159 -0.12985 D43 2.12310 -0.00006 0.00000 -0.00135 -0.00135 2.12175 D44 0.13125 -0.00006 0.00000 -0.00140 -0.00140 0.12985 D45 -2.16829 -0.00005 0.00000 -0.00126 -0.00126 -2.16954 D46 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D47 1.99176 0.00000 0.00000 0.00014 0.00014 1.99189 D48 -1.99192 0.00000 0.00000 0.00003 0.00003 -1.99189 D49 2.12303 -0.00006 0.00000 -0.00128 -0.00128 2.12175 D50 -2.16834 -0.00005 0.00000 -0.00121 -0.00121 -2.16954 D51 0.13117 -0.00006 0.00000 -0.00132 -0.00132 0.12985 D52 -2.12330 0.00006 0.00000 0.00155 0.00155 -2.12175 D53 -0.13148 0.00006 0.00000 0.00162 0.00162 -0.12985 D54 2.16803 0.00006 0.00000 0.00152 0.00152 2.16955 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001835 0.001800 NO RMS Displacement 0.000516 0.001200 YES Predicted change in Energy=-9.220117D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H8O2S1|GCF14|03-Mar-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-3.7608516637,-2.6210704404,-0.1684473088|C,- 2.3413592413,-2.6211295486,-0.1687805673|C,-1.6420949688,-1.4161345766 ,-0.1688315846|C,-2.3530947752,-0.2074180375,-0.1685198177|C,-3.748932 4843,-0.207363293,-0.1681537288|C,-4.4600263667,-1.416024963,-0.168120 0408|C,-4.4005665844,-3.9674142402,-0.1685380163|C,-1.7017567168,-3.96 75158468,-0.1689986448|H,-0.5536351532,-1.4110753701,-0.169109207|H,-1 .8084571146,0.736192161,-0.1685629917|H,-4.2934969237,0.7362888406,-0. 1678931978|H,-5.5484852871,-1.4108795246,-0.1678424727|H,-5.0707078158 ,-4.1022222682,0.706070476|H,-1.0314994719,-4.102329223,0.7055242137|S ,-3.0512629309,-5.1275002428,-0.168937533|O,-3.051547516,-5.8628110277 ,-1.4144994101|O,-3.0510248871,-5.8631739603,1.0764100972|H,-5.0709043 929,-4.101914507,-1.0430601141|H,-1.0316236154,-4.1022082017,-1.043617 6217||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1016443|RMSD=5.915e-010 |RMSF=7.465e-005|ZeroPoint=0.136197|Thermal=0.1452272|Dipole=-0.000050 9,2.193544,0.0003202|DipoleDeriv=0.057874,0.4836576,0.0000804,0.148034 3,0.2576528,0.0000091,0.0000426,-0.0000477,0.0905852,0.0577925,-0.4836 424,-0.0000319,-0.1480226,0.2577255,0.0000303,0.0000085,0.0000824,0.09 05981,-0.2557365,-0.0037268,0.0000182,0.0482618,-0.1290841,0.0000004,0 .0000176,0.0000143,-0.1853084,-0.1463336,0.0121994,-0.0000013,-0.06694 91,-0.2627693,0.0000015,-0.0000094,-0.0000181,-0.1531025,-0.1463764,-0 .0122103,-0.0000037,0.0669173,-0.2627936,-0.0000271,0.0000058,-0.00000 72,-0.1531143,-0.2557403,0.0037292,0.000019,-0.0482116,-0.1290441,0.00 00119,0.000007,-0.0000021,-0.1852985,-1.1354629,-0.1587518,-0.0000124, 0.0185093,-1.3206802,-0.0000373,-0.0000023,-0.0000253,-1.0025128,-1.13 53575,0.158719,0.0000143,-0.0184912,-1.3206226,-0.0000426,-0.0000221,- 0.0000582,-1.0024633,0.3140969,0.0348581,-0.0000354,0.009335,0.087468, -0.0000097,-0.00004,-0.0000136,0.1617613,0.1415053,0.1123424,0.0000167 ,0.1030038,0.2742082,-0.0000132,0.0000161,-0.0000184,0.1552615,0.14148 78,-0.1123327,-0.0000094,-0.1029928,0.2742269,0.0000408,-0.0000077,0.0 000457,0.1552623,0.3140871,-0.0348742,-0.0000438,-0.0093556,0.08747,-0 .0000074,-0.0000419,-0.0000036,0.1617602,0.3129809,0.0488557,-0.032049 7,0.0528935,0.2118058,-0.0184528,-0.0906129,0.0109996,0.2908951,0.3129 71,-0.0488559,0.0320328,-0.0528988,0.2117928,-0.0184272,0.090629,0.011 0158,0.290847,2.7341563,0.0001127,0.0001854,0.0000701,4.2079688,0.0000 912,0.0001633,0.000104,3.442289,-0.9689017,-0.0001404,-0.0001023,-0.00 00779,-1.4342853,-0.18952,-0.0001318,-0.5089704,-1.3696956,-0.9689025, 0.0000702,-0.000077,0.0000018,-1.4344828,0.1895121,-0.0000284,0.508958 7,-1.3695072,0.3130067,0.0488415,0.0320519,0.0528612,0.2118003,0.01839 88,0.0906355,-0.0110342,0.2908614,0.3129565,-0.0488517,-0.0320518,-0.0 528886,0.2117988,0.0184416,-0.0906295,-0.0110219,0.2908749|Polar=89.48 00901,0.0021856,112.8760485,-0.0110199,0.0080696,42.4221997|HyperPolar =-0.0187203,-3.5907727,-0.0073437,216.892109,-0.0008017,0.0190574,0.00 26719,-0.0011976,79.9594069,0.0347931|PG=C01 [X(C8H8O2S1)]|NImag=0||0. 62799101,-0.02655673,0.73259779,-0.00010840,0.00009254,0.15564720,-0.2 7054790,-0.05958475,0.00004010,0.62799270,0.05960121,-0.07913144,-0.00 001621,0.02655494,0.73260367,0.00005381,0.00001278,-0.06386681,-0.0001 0214,0.00004008,0.15564953,-0.04181226,-0.02856847,0.00000783,-0.15986 229,-0.17294901,0.00000689,0.61668399,-0.13518320,0.05004666,0.0000388 9,-0.04450844,-0.26700591,-0.00000913,0.00863539,0.65802577,-0.0000044 7,0.00001276,0.00434941,0.00002166,0.00002312,-0.06272601,-0.00012025, 0.00005024,0.14050092,-0.09013925,0.04766052,0.00002725,0.10154532,0.0 5570864,-0.00001760,-0.15094120,0.02821932,0.00002388,0.64877602,0.047 80567,-0.03460427,-0.00001525,-0.05337179,-0.09429589,0.00000269,0.160 01210,-0.25506356,-0.00006093,-0.01508382,0.61459858,0.00002698,-0.000 01559,-0.00320745,-0.00002976,-0.00002459,0.00485196,0.00003894,-0.000 02831,-0.06446529,-0.00013453,0.00005453,0.14215090,0.10154506,-0.0557 2417,-0.00003040,-0.09014643,-0.04765609,0.00001630,-0.04580059,0.1383 7414,0.00002926,-0.32486116,-0.06644177,0.00006192,0.64877809,0.053357 29,-0.09429596,-0.00002545,-0.04780194,-0.03459641,0.00000802,0.030073 48,0.05276217,-0.00000217,0.06645961,-0.09722732,-0.00002034,0.0150805 4,0.61459593,-0.00001748,0.00000182,0.00485199,0.00001598,0.00000836,- 0.00320742,0.00001679,-0.00002934,0.00609871,0.00007722,0.00001304,-0. 06545270,-0.00013105,0.00005420,0.14215058,-0.15984736,0.17294374,0.00 004656,-0.04179971,0.02857571,0.00001436,-0.00730717,-0.00135734,0.000 00112,-0.04581364,-0.03006572,0.00000988,-0.15095552,-0.16002001,0.000 00213,0.61668478,0.04450218,-0.26702372,-0.00003771,0.13519017,0.05003 357,-0.00002837,0.00134903,-0.11512683,-0.00001352,-0.13836627,0.05277 517,0.00004008,-0.02822731,-0.25504862,-0.00001555,-0.00863457,0.65802 837,0.00003175,-0.00006997,-0.06272536,0.00002662,-0.00000223,0.004349 29,0.00000145,-0.00001244,-0.00227055,-0.00000258,0.00001288,0.0060986 7,0.00001737,0.00001707,-0.06446523,-0.00012186,0.00006863,0.14050075, -0.08797633,-0.08056380,-0.00000653,-0.03613857,-0.02735345,0.00000472 ,-0.00231660,0.00104230,0.00000175,0.00047229,-0.00098162,-0.00000020, -0.00056904,0.00164109,0.00000155,0.00983404,0.00564774,-0.00000048,0. 43604153,-0.06848355,-0.21076636,-0.00001156,-0.02156548,-0.01453073,0 .00000195,-0.00126165,0.00193655,-0.00000044,-0.00053338,-0.00078051,0 .00000002,0.00262092,-0.00177914,-0.00000185,-0.00682766,-0.04624908,- 0.00000628,0.06270882,0.44821511,-0.00000457,-0.00000701,-0.06008881,0 .00000632,0.00000335,0.00548860,0.00000175,-0.00000074,0.00513138,-0.0 0000046,0.00000012,0.00015960,0.00000215,-0.00000098,0.00561559,-0.000 00206,-0.00000960,0.00466737,-0.00001116,-0.00000694,0.39586333,-0.036 13525,0.02735617,0.00001096,-0.08796577,0.08055989,0.00001217,0.009834 06,-0.00565197,-0.00000172,-0.00056950,-0.00164128,0.00000119,0.000472 53,0.00098168,0.00000003,-0.00231650,-0.00104236,0.00000150,-0.0243508 4,-0.00376803,0.00000567,0.43599445,0.02156883,-0.01453356,-0.00000657 ,0.06847949,-0.21079130,-0.00002318,0.00682225,-0.04624999,-0.00000531 ,-0.00262126,-0.00177828,0.00000017,0.00053372,-0.00078052,-0.00000024 ,0.00126150,0.00193600,-0.00000026,0.00377086,0.00941024,-0.00000070,- 0.06275842,0.44820724,0.00001110,-0.00000803,0.00548912,0.00001136,-0. 00002764,-0.06008969,-0.00000039,-0.00000202,0.00466780,0.00000155,-0. 00000078,0.00561556,-0.00000035,-0.00000030,0.00015962,0.00000212,0.,0 .00513134,0.00000709,0.00000013,0.01133818,-0.00002665,0.00001764,0.39 587648,-0.00082516,-0.00154090,0.00000146,-0.02563063,-0.01592903,0.00 000650,-0.21974969,-0.00107830,0.00004532,-0.02660173,0.01442492,0.000 00973,-0.00031329,0.00139532,0.00000158,0.00062926,-0.00000500,-0.0000 0014,-0.00001430,0.00062070,-0.00000007,-0.00132530,0.00080818,-0.0000 0030,0.27290098,-0.00076987,-0.00226465,-0.00000067,-0.02985085,-0.007 06412,0.00000619,-0.00120741,-0.03414728,0.00000122,0.02865023,-0.0065 3663,-0.00000853,0.00111112,-0.00261990,-0.00000112,-0.00006671,0.0001 5462,0.00000004,-0.00039212,-0.00034555,0.00000010,0.00071701,-0.00016 935,0.00000011,0.00161383,0.05387205,0.00000195,-0.00000062,0.00575889 ,0.00000438,0.00000200,0.00611539,0.00004549,0.00000207,-0.04177084,0. 00001165,-0.00000538,0.00551809,0.00000108,-0.00000141,0.00519145,-0.0 0000017,0.00000053,0.00005699,-0.00000010,-0.00000010,-0.00060273,-0.0 0000018,-0.00000004,-0.00239025,-0.00006347,0.00000272,0.02358078,-0.0 0008300,0.00012124,0.00000009,-0.00083867,0.00103676,0.00000170,0.0067 9781,0.01000303,0.00000076,-0.08031420,-0.08021167,0.00000169,-0.03084 896,-0.02666214,0.00000668,-0.00313125,0.00034756,0.00000230,0.0002505 3,0.00035230,-0.00000022,0.00003620,0.00071902,-0.00000005,0.00052203, 0.00087627,-0.00000035,0.10858639,-0.00041034,0.00017500,0.,0.00211634 ,-0.00204078,-0.00000124,-0.00446388,-0.04081957,-0.00000376,-0.080291 72,-0.17273837,0.00000715,-0.01218582,-0.00283952,0.00000231,0.0002229 4,0.00005171,-0.00000061,0.00033921,0.00070888,0.00000018,-0.00057809, -0.00005772,0.00000017,0.00056690,-0.00030287,-0.00000007,0.09446077,0 .21766483,0.00000022,-0.00000022,0.00034527,0.00000155,-0.00000117,0.0 0530144,-0.00000087,-0.00000720,0.00546611,0.00000203,0.00000706,-0.04 171986,0.00000797,0.00000603,0.00556539,0.00000230,-0.00000059,0.00542 374,-0.00000024,0.00000015,-0.00093023,-0.00000020,-0.00000020,-0.0004 4795,-0.00000039,-0.00000014,-0.00117137,-0.00001232,-0.00000422,0.023 54477,-0.00083883,-0.00103681,0.00000146,-0.00008304,-0.00012118,0.000 00006,-0.00313129,-0.00034736,0.00000222,-0.03084593,0.02666435,0.0000 1281,-0.08030176,0.08020460,0.00002016,0.00679733,-0.01000677,-0.00000 153,0.00003616,-0.00071910,-0.00000022,0.00025047,-0.00035226,-0.00000 030,-0.00024919,0.00042150,0.,-0.00074822,0.00014152,-0.00000013,0.108 57176,-0.00211658,-0.00204046,-0.00000045,0.00041049,0.00017495,-0.000 00004,-0.00022271,0.00005176,-0.00000062,0.01218803,-0.00284254,-0.000 00425,0.08028462,-0.17275085,-0.00003732,0.00446018,-0.04081927,-0.000 00689,0.00057813,-0.00005772,-0.00000008,-0.00033917,0.00070892,0.0000 0019,0.00013425,0.00007401,0.00000001,-0.00014139,0.00094228,0.0000003 1,-0.09445236,0.21767958,0.00000107,-0.00000052,0.00530141,0.00000031, 0.00000017,0.00034526,0.00000225,-0.00000064,0.00542373,0.00001078,-0. 00000797,0.00556536,0.00002050,-0.00003725,-0.04171970,0.00000016,-0.0 0000343,0.00546602,-0.00000006,0.00000028,-0.00044791,-0.00000032,0.00 000022,-0.00093022,0.,-0.00000009,-0.00032959,-0.00000016,0.00000020,- 0.00129503,-0.00003407,0.00004892,0.02354473,-0.02562722,0.01593031,0. 00001013,-0.00082479,0.00154083,0.00000180,0.00062924,0.00000487,-0.00 000013,-0.00031355,-0.00139547,0.00000125,-0.02660511,-0.01442336,0.00 000639,-0.21974970,0.00109298,0.00004536,-0.00132548,-0.00080813,-0.00 000048,-0.00001435,-0.00062067,-0.00000022,-0.00025397,-0.00000159,-0. 00000015,-0.00024923,-0.00013422,-0.00000002,0.00052191,-0.00056696,-0 .00000052,0.27290092,0.02985231,-0.00706774,-0.00000919,0.00076970,-0. 00226489,-0.00000117,0.00006668,0.00015469,-0.00000001,-0.00111127,-0. 00261975,-0.00000068,-0.02864872,-0.00653325,0.00000574,0.00122196,-0. 03414739,0.00000053,-0.00071699,-0.00016916,0.00000041,0.00039210,-0.0 0034544,-0.00000005,0.00000161,0.00000867,0.00000012,-0.00042148,0.000 07405,0.00000018,-0.00087633,-0.00030276,0.00000034,-0.00163093,0.0538 7236,0.00001121,-0.00000501,0.00611532,0.00000213,-0.00000122,0.005758 87,-0.00000015,-0.00000052,0.00005699,0.00000082,-0.00000038,0.0051914 5,0.00000505,0.00000261,0.00551812,0.00004556,-0.00000034,-0.04177075, -0.00000034,0.00000055,-0.00239029,0.,0.00000015,-0.00060271,-0.000000 16,0.00000009,-0.00087093,-0.00000009,0.00000008,-0.00032960,-0.000000 56,0.00000027,-0.00117136,-0.00006358,0.00000425,0.02358072,-0.0113191 7,-0.01627905,0.01206059,-0.00043632,-0.00031607,0.00011866,-0.0000651 8,-0.00007805,-0.00022930,0.00005845,0.00023439,-0.00001344,-0.0001679 4,-0.00002238,-0.00031599,-0.00030756,0.00029388,0.00028334,-0.0960648 7,-0.01231100,0.08505968,0.00022840,-0.00021392,-0.00108964,-0.0000517 9,-0.00000159,0.00003812,-0.00007043,-0.00012118,0.00004854,0.00007711 ,-0.00006549,0.00000680,0.00049455,0.00026717,0.00004648,0.12346519,-0 .02013534,-0.01212737,0.01912209,-0.00072211,-0.00126936,-0.00008057,- 0.00014570,-0.00019771,-0.00068695,-0.00013664,0.00012057,-0.00000283, 0.00023895,0.00024869,-0.00055586,-0.00019098,-0.00117951,0.00006450,- 0.01086695,-0.03819339,0.01626480,0.00115199,-0.00076935,0.00083127,-0 .00009546,-0.00003057,0.00004412,-0.00002428,-0.00005362,0.00009806,0. 00004893,-0.00003815,0.00005285,0.00003990,-0.00045567,0.00038984,0.01 696151,0.04765258,0.00877937,0.01022715,-0.00147011,-0.00022769,-0.000 33835,-0.00000014,-0.00014539,0.00003300,-0.00007886,-0.00003759,-0.00 004633,-0.00002777,0.00014108,-0.00011042,-0.00004144,-0.00024430,-0.0 0013401,-0.00012356,0.08610905,0.01738292,-0.14572826,-0.00148938,-0.0 0031021,-0.00089679,0.00003861,-0.00002165,0.00004633,0.00002259,0.000 04344,0.00002558,-0.00006266,0.00002544,0.00004626,-0.00010070,0.00016 222,0.00022793,-0.10913739,-0.02251227,0.17009925,-0.00043618,0.000316 03,-0.00011846,-0.01132062,0.01628247,-0.01205831,-0.00030761,-0.00029 419,-0.00028329,-0.00016799,0.00002250,0.00031600,0.00005858,-0.000234 29,0.00001340,-0.00006494,0.00007790,0.00022928,0.00022922,0.00021364, 0.00108971,-0.09608820,0.01231299,-0.08506699,0.00049442,-0.00026719,- 0.00004654,0.00007712,0.00006549,-0.00000682,-0.00007044,0.00012117,-0 .00004848,-0.00005181,0.00000158,-0.00003809,-0.00020598,0.00001626,-0 .00004890,0.12349700,0.00072171,-0.00126889,-0.00008076,0.02014037,-0. 01213123,0.01912039,0.00019102,-0.00117987,0.00006453,-0.00023930,0.00 024877,-0.00055593,0.00013677,0.00012059,-0.00000292,0.00014521,-0.000 19783,-0.00068715,-0.00115160,-0.00076932,0.00083167,0.01086945,-0.038 19196,0.01626499,-0.00003976,-0.00045538,0.00038997,-0.00004891,-0.000 03816,0.00005291,0.00002432,-0.00005361,0.00009807,0.00009548,-0.00003 056,0.00004407,-0.00001627,0.00010130,-0.00003126,-0.01696720,0.047653 62,0.00022785,-0.00033833,-0.00000024,-0.00877927,0.01022704,-0.001468 20,0.00024424,-0.00013407,-0.00012358,-0.00014104,-0.00011036,-0.00004 137,0.00003756,-0.00004635,-0.00002781,0.00014529,0.00003307,-0.000078 92,0.00148921,-0.00031039,-0.00089777,-0.08611309,0.01738161,-0.145703 60,0.00010065,0.00016233,0.00022777,0.00006266,0.00002542,0.00004623,- 0.00002257,0.00004342,0.00002560,-0.00003858,-0.00002164,0.00004636,0. 00004901,-0.00003129,0.00024032,0.10914115,-0.02251258,0.17006640,0.01 296955,0.02401434,0.00000207,0.01296549,-0.02402015,-0.00000345,-0.003 50604,0.00429874,0.00000096,-0.00041791,-0.00046680,-0.00000005,-0.000 41895,0.00046635,0.00000008,-0.00350683,-0.00429734,-0.00000003,-0.108 23564,0.02375629,0.00000883,-0.10820544,-0.02372333,0.00000158,0.00021 551,-0.00095194,0.,0.00006518,0.00054840,0.00000014,0.00006523,-0.0005 4860,0.00000001,0.00021583,0.00095198,0.00000024,-0.02223670,0.0160719 7,0.01282049,-0.02224562,-0.01607250,-0.01281278,0.40238942,0.01286732 ,-0.04687588,-0.00000970,-0.01287299,-0.04686783,-0.00000378,0.0020592 6,-0.00125543,-0.00000062,-0.00015343,0.00131014,0.00000034,0.00015362 ,0.00131022,0.00000009,-0.00205881,-0.00125519,0.00000042,0.02932909,- 0.08681685,-0.00000696,-0.02929423,-0.08678433,0.00000417,-0.00160806, 0.00021969,0.00000029,-0.00079598,-0.00135080,0.00000003,0.00079587,-0 .00135080,-0.00000041,0.00160802,0.00021943,-0.00000044,0.01360393,0.0 0366486,-0.00751579,-0.01360327,0.00366595,-0.00751147,-0.00003214,0.5 6565970,0.00000116,-0.00001212,0.00577058,-0.00000186,-0.00000139,0.00 577030,0.00000058,-0.00000063,-0.00049109,0.00000006,0.00000043,-0.000 38688,0.00000009,0.00000005,-0.00038696,0.00000012,0.00000053,-0.00049 098,0.00000898,-0.00000464,-0.07933229,0.00000057,0.00000191,-0.079332 80,-0.00000011,0.00000015,0.00074220,-0.00000008,-0.00000032,0.0002779 0,0.00000014,-0.00000010,0.00027790,0.00000032,-0.00000027,0.00074222, 0.01877021,-0.01359357,0.00531602,-0.01876337,-0.01358772,0.00532447,0 .00009286,-0.00003464,0.80214454,-0.00257839,-0.00126060,0.00012974,-0 .00257916,0.00126183,-0.00012907,0.00061485,-0.00085316,-0.00000450,0. 00012049,0.00011867,0.00000091,0.00012071,-0.00011875,-0.00000091,0.00 061499,0.00085271,0.00000438,0.00300487,0.01903246,0.01504273,0.002992 15,-0.01903508,-0.01504164,-0.00009500,0.00019436,0.00004236,-0.000028 36,-0.00011021,0.00000459,-0.00002845,0.00011035,-0.00000462,-0.000095 20,-0.00019432,-0.00004239,-0.00061186,-0.00014568,-0.00120096,-0.0006 1109,0.00014526,0.00120136,-0.05781501,-0.00003688,-0.00006388,0.04022 716,0.00139721,0.00128575,0.00016986,-0.00139679,0.00128602,0.00017033 ,-0.00021708,-0.00027838,-0.00002060,0.00001308,-0.00046712,-0.0000262 3,-0.00001312,-0.00046718,-0.00002622,0.00021694,-0.00027840,-0.000020 76,0.01447613,-0.01042723,-0.01770407,-0.01448037,-0.01041981,-0.01769 328,0.00043313,0.00004686,0.00005666,0.00023116,0.00035836,0.00001501, -0.00023113,0.00035838,0.00001515,-0.00043308,0.00004691,0.00005687,-0 .00012137,-0.00184018,0.00128041,0.00012130,-0.00184004,0.00128043,-0. 00003794,-0.15536655,-0.16589698,0.00004089,0.16292954,0.00207962,0.00 142633,-0.00039740,-0.00207906,0.00142641,-0.00039676,0.00003609,-0.00 042609,0.00021668,-0.00002578,-0.00040620,0.00010939,0.00002576,-0.000 40622,0.00010938,-0.00003627,-0.00042624,0.00021659,0.00915519,-0.0140 9526,0.00436481,-0.00915414,-0.01408365,0.00437387,0.00031590,0.000060 69,-0.00018818,0.00017898,0.00023839,-0.00008700,-0.00017900,0.0002383 8,-0.00008689,-0.00031592,0.00006079,-0.00018799,-0.00176328,0.0005733 6,0.00054836,0.00176347,0.00057320,0.00054779,-0.00006310,-0.15909618, -0.33834738,0.00007433,0.19321151,0.37384241,-0.00257916,-0.00126129,- 0.00012934,-0.00257852,0.00126089,0.00012991,0.00061490,-0.00085305,0. 00000417,0.00012047,0.00011881,-0.00000088,0.00012071,-0.00011859,0.00 000087,0.00061497,0.00085283,-0.00000429,0.00299571,0.01904041,-0.0150 3593,0.00300141,-0.01903582,0.01503740,-0.00009513,0.00019434,-0.00004 234,-0.00002842,-0.00011030,-0.00000465,-0.00002837,0.00011025,0.00000 461,-0.00009507,-0.00019436,0.00004230,0.00088766,-0.00228430,0.000401 61,0.00088744,0.00228460,-0.00040307,-0.05781508,0.00002993,-0.0000526 0,0.01497211,0.00000139,-0.00001132,0.04022716,0.00139758,0.00128623,- 0.00016990,-0.00139772,0.00128640,-0.00016949,-0.00021699,-0.00027858, 0.00002064,0.00001307,-0.00046726,0.00002607,-0.00001312,-0.00046729,0 .00002610,0.00021698,-0.00027848,0.00002047,0.01448357,-0.01043404,0.0 1769287,-0.01447835,-0.01043146,0.01769585,0.00043319,0.00004689,-0.00 005680,0.00023121,0.00035843,-0.00001504,-0.00023119,0.00035845,-0.000 01490,-0.00043319,0.00004694,-0.00005660,-0.00208938,-0.00048210,0.000 59877,0.00208923,-0.00048240,0.00059834,0.00003251,-0.15546126,0.16595 030,-0.00000115,0.01604073,-0.00631154,-0.00003569,0.16304210,-0.00207 845,-0.00142554,-0.00039706,0.00207934,-0.00142630,-0.00039775,-0.0000 3628,0.00042624,0.00021671,0.00002576,0.00040599,0.00010945,-0.0000257 7,0.00040611,0.00010950,0.00003618,0.00042579,0.00021674,-0.00914970,0 .01408207,0.00438298,0.00915130,0.01408829,0.00437425,-0.00031581,-0.0 0006073,-0.00018801,-0.00017894,-0.00023823,-0.00008694,0.00017890,-0. 00023831,-0.00008705,0.00031577,-0.00006064,-0.00018820,0.00025571,0.0 0127946,-0.00361816,-0.00025660,0.00127891,-0.00361840,-0.00005460,0.1 5914939,-0.33825257,-0.00001070,0.00632712,-0.03739938,0.00006338,-0.1 9327294,0.37372968,-0.01132530,-0.01628015,-0.01206383,-0.00043627,-0. 00031599,-0.00011857,-0.00006495,-0.00007800,0.00022932,0.00005853,0.0 0023433,0.00001346,-0.00016792,-0.00002247,0.00031606,-0.00030758,0.00 029402,-0.00028322,-0.09610027,-0.01228369,-0.08507200,0.00022935,-0.0 0021400,0.00108944,-0.00005183,-0.00000157,-0.00003810,-0.00007046,-0. 00012117,-0.00004852,0.00007713,-0.00006551,-0.00000684,0.00049450,0.0 0026713,-0.00004652,0.00640953,0.00024570,0.00428187,-0.00008282,0.000 02751,-0.00010043,-0.02224569,0.01361283,-0.01875891,0.00088698,-0.002 08938,-0.00025756,-0.00061101,-0.00012218,0.00176361,0.12351436,-0.020 13870,-0.01211974,-0.01912026,-0.00072191,-0.00126887,0.00008047,-0.00 014525,-0.00019804,0.00068709,-0.00013683,0.00012061,0.00000294,0.0002 3944,0.00024866,0.00055590,-0.00019114,-0.00118015,-0.00006489,-0.0108 4038,-0.03818097,-0.01622523,0.00115098,-0.00076942,-0.00083166,-0.000 09548,-0.00003054,-0.00004409,-0.00002432,-0.00005357,-0.00009808,0.00 004889,-0.00003814,-0.00005292,0.00003967,-0.00045538,-0.00039013,0.00 024737,0.00477739,0.00126224,-0.00002747,0.00007202,0.00000501,0.01608 094,0.00365757,0.01358949,-0.00228470,-0.00048153,-0.00127788,-0.00014 593,-0.00183948,-0.00057421,0.01692879,0.04763875,-0.00878521,-0.01022 843,-0.00147457,0.00022767,0.00033803,-0.00000008,0.00014527,-0.000033 09,-0.00007878,0.00003753,0.00004638,-0.00002779,-0.00014097,0.0001104 6,-0.00004123,0.00024424,0.00013373,-0.00012357,-0.08611885,-0.0173411 5,-0.14569843,0.00148933,0.00031017,-0.00089790,-0.00003861,0.00002163 ,0.00004636,-0.00002258,-0.00004344,0.00002557,0.00006268,-0.00002544, 0.00004621,0.00010065,-0.00016255,0.00022767,-0.00428894,-0.00125229,- 0.02455600,-0.00010045,-0.00000498,-0.00000893,-0.01280825,0.00751255, 0.00533155,-0.00040392,-0.00059725,-0.00361889,0.00120123,-0.00128112, 0.00054697,0.10915000,0.02246524,0.17006151,-0.00043619,0.00031604,0.0 0011872,-0.01131613,0.01627612,0.01206225,-0.00030756,-0.00029419,0.00 028327,-0.00016802,0.00002255,-0.00031591,0.00005850,-0.00023436,-0.00 001349,-0.00006519,0.00007807,-0.00022922,0.00022819,0.00021401,-0.001 08969,-0.09606725,0.01230003,0.08506490,0.00049450,-0.00026725,0.00004 639,0.00007711,0.00006547,0.00000681,-0.00007042,0.00012116,0.00004856 ,-0.00005178,0.00000159,0.00003812,-0.00008276,-0.00002750,0.00010043, 0.00640985,-0.00024641,-0.00428829,-0.02223908,-0.01360416,0.01876570, 0.00088830,0.00208909,0.00025617,-0.00061172,0.00012168,-0.00176319,-0 .00020597,0.00001629,0.00004903,0.12346594,0.00072207,-0.00126973,0.00 008029,0.02013417,-0.01212418,-0.01912591,0.00019098,-0.00117931,-0.00 006467,-0.00023890,0.00024852,0.00055598,0.00013661,0.00012055,0.00000 287,0.00014577,-0.00019781,0.00068693,-0.00115202,-0.00076904,-0.00083 120,0.01085499,-0.03818820,-0.01625075,-0.00003995,-0.00045548,-0.0003 8998,-0.00004892,-0.00003813,-0.00005288,0.00002427,-0.00005360,-0.000 09808,0.00009545,-0.00003058,-0.00004413,0.00002751,0.00007204,0.00000 498,-0.00024695,0.00477745,0.00126011,-0.01607077,0.00366284,0.0135895 1,0.00228399,-0.00048206,-0.00127868,0.00014591,-0.00183974,-0.0005736 2,-0.00001621,0.00010129,0.00003127,-0.01694824,0.04764564,-0.00022751 ,0.00033802,-0.00000008,0.00878238,-0.01022947,-0.00147647,-0.00024423 ,0.00013377,-0.00012353,0.00014104,0.00011047,-0.00004128,-0.00003754, 0.00004634,-0.00002776,-0.00014535,-0.00003300,-0.00007870,-0.00148986 ,0.00031051,-0.00089689,0.08611298,-0.01736980,-0.14573608,-0.00010071 ,-0.00016234,0.00022779,-0.00006267,-0.00002546,0.00004624,0.00002259, -0.00004345,0.00002555,0.00003863,0.00002162,0.00004632,0.00010044,-0. 00000498,-0.00000899,0.00428365,-0.00125566,-0.02455615,0.01281501,0.0 0751266,0.00532203,0.00040219,-0.00059797,-0.00361860,-0.00120107,-0.0 0128102,0.00054795,-0.00004889,0.00003122,0.00024031,-0.10914093,0.022 49821,0.17010832||-0.00018315,0.00010919,0.00000040,0.00018308,0.00010 685,-0.00000041,-0.00004444,0.00008112,-0.00000018,0.00005954,-0.00004 928,0.00000023,-0.00005945,-0.00004913,-0.00000029,0.00004412,0.000080 56,0.00000021,0.00017318,0.00008724,0.00000393,-0.00014499,0.00011011, -0.00000398,0.00001810,-0.00002782,-0.00000025,0.00002116,0.00004617,- 0.00000016,-0.00002118,0.00004612,0.00000020,-0.00001804,-0.00002769,0 .00000022,-0.00010381,-0.00010402,-0.00003272,0.00010096,-0.00010191,- 0.00002944,-0.00002620,-0.00016867,0.00000010,-0.00000144,0.00003370,0 .00001515,0.00000237,0.00003362,-0.00001530,-0.00010236,-0.00010171,0. 00002907,0.00010255,-0.00010444,0.00003322|||@ IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 03 13:59:30 2017.