Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7888. 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 18-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\che letropic\ex3 chelotropic product opt pm6.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; ------------------------------- ex3 chelotropic product opt pm6 ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.60062 0.01548 0. C -2.60062 -1.40381 0. C -3.80347 -2.10321 -0.06989 C -5.01029 -1.39205 -0.1376 C -5.0103 0.00371 -0.1376 C -3.80348 0.71487 -0.06988 C -1.257 0.65474 0.08942 C -1.25699 -2.04307 0.08942 H -3.80886 -3.19162 -0.06992 H -5.95241 -1.93665 -0.18956 H -5.95242 0.54831 -0.18955 H -3.80887 1.80328 -0.06991 S -0.11001 -0.69416 0.26845 O 0.42313 -0.69416 1.61293 O 0.81015 -0.69416 -0.84782 H -1.20019 -2.75894 0.93562 H -1.04035 -2.66392 -0.80482 H -1.04036 1.27559 -0.80482 H -1.2002 1.37061 0.93562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 estimate D2E/DX2 ! ! R2 R(1,6) 1.3932 estimate D2E/DX2 ! ! R3 R(1,7) 1.4906 estimate D2E/DX2 ! ! R4 R(2,3) 1.3932 estimate D2E/DX2 ! ! R5 R(2,8) 1.4906 estimate D2E/DX2 ! ! R6 R(3,4) 1.4024 estimate D2E/DX2 ! ! R7 R(3,9) 1.0884 estimate D2E/DX2 ! ! R8 R(4,5) 1.3958 estimate D2E/DX2 ! ! R9 R(4,10) 1.0894 estimate D2E/DX2 ! ! R10 R(5,6) 1.4024 estimate D2E/DX2 ! ! R11 R(5,11) 1.0894 estimate D2E/DX2 ! ! R12 R(6,12) 1.0884 estimate D2E/DX2 ! ! R13 R(7,13) 1.7797 estimate D2E/DX2 ! ! R14 R(7,18) 1.11 estimate D2E/DX2 ! ! R15 R(7,19) 1.1098 estimate D2E/DX2 ! ! R16 R(8,13) 1.7797 estimate D2E/DX2 ! ! R17 R(8,16) 1.1098 estimate D2E/DX2 ! ! R18 R(8,17) 1.11 estimate D2E/DX2 ! ! R19 R(13,14) 1.4463 estimate D2E/DX2 ! ! R20 R(13,15) 1.4466 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1338 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.3948 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.4695 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1338 estimate D2E/DX2 ! ! A5 A(1,2,8) 115.3948 estimate D2E/DX2 ! ! A6 A(3,2,8) 124.4695 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3952 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.4171 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.1876 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4709 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.5365 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.9926 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4709 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.9926 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.5365 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.3953 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.417 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.1876 estimate D2E/DX2 ! ! A19 A(1,7,13) 105.1841 estimate D2E/DX2 ! ! A20 A(1,7,18) 111.5595 estimate D2E/DX2 ! ! A21 A(1,7,19) 111.6224 estimate D2E/DX2 ! ! A22 A(13,7,18) 112.2846 estimate D2E/DX2 ! ! A23 A(13,7,19) 112.2848 estimate D2E/DX2 ! ! A24 A(18,7,19) 104.0929 estimate D2E/DX2 ! ! A25 A(2,8,13) 105.1841 estimate D2E/DX2 ! ! A26 A(2,8,16) 111.6224 estimate D2E/DX2 ! ! A27 A(2,8,17) 111.5595 estimate D2E/DX2 ! ! A28 A(13,8,16) 112.2848 estimate D2E/DX2 ! ! A29 A(13,8,17) 112.2846 estimate D2E/DX2 ! ! A30 A(16,8,17) 104.0928 estimate D2E/DX2 ! ! A31 A(7,13,8) 98.5692 estimate D2E/DX2 ! ! A32 A(7,13,14) 109.3346 estimate D2E/DX2 ! ! A33 A(7,13,15) 109.4096 estimate D2E/DX2 ! ! A34 A(8,13,14) 109.3346 estimate D2E/DX2 ! ! A35 A(8,13,15) 109.4097 estimate D2E/DX2 ! ! A36 A(14,13,15) 118.8707 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.5174 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.5175 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0001 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1124 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9826 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.3588 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.5113 estimate D2E/DX2 ! ! D9 D(2,1,7,13) -3.4203 estimate D2E/DX2 ! ! D10 D(2,1,7,18) 118.5658 estimate D2E/DX2 ! ! D11 D(2,1,7,19) -125.4424 estimate D2E/DX2 ! ! D12 D(6,1,7,13) 176.0735 estimate D2E/DX2 ! ! D13 D(6,1,7,18) -61.9404 estimate D2E/DX2 ! ! D14 D(6,1,7,19) 54.0514 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -0.1124 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.9825 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.3588 estimate D2E/DX2 ! ! D18 D(8,2,3,9) -0.5114 estimate D2E/DX2 ! ! D19 D(1,2,8,13) 3.4202 estimate D2E/DX2 ! ! D20 D(1,2,8,16) 125.4423 estimate D2E/DX2 ! ! D21 D(1,2,8,17) -118.5659 estimate D2E/DX2 ! ! D22 D(3,2,8,13) -176.0735 estimate D2E/DX2 ! ! D23 D(3,2,8,16) -54.0514 estimate D2E/DX2 ! ! D24 D(3,2,8,17) 61.9404 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.1128 estimate D2E/DX2 ! ! D26 D(2,3,4,10) -179.8326 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9832 estimate D2E/DX2 ! ! D28 D(9,3,4,10) 0.0378 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D30 D(3,4,5,11) -179.9452 estimate D2E/DX2 ! ! D31 D(10,4,5,6) 179.9452 estimate D2E/DX2 ! ! D32 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.1128 estimate D2E/DX2 ! ! D34 D(4,5,6,12) -179.9833 estimate D2E/DX2 ! ! D35 D(11,5,6,1) 179.8327 estimate D2E/DX2 ! ! D36 D(11,5,6,12) -0.0378 estimate D2E/DX2 ! ! D37 D(1,7,13,8) 4.7393 estimate D2E/DX2 ! ! D38 D(1,7,13,14) -109.3215 estimate D2E/DX2 ! ! D39 D(1,7,13,15) 118.9075 estimate D2E/DX2 ! ! D40 D(18,7,13,8) -116.7753 estimate D2E/DX2 ! ! D41 D(18,7,13,14) 129.1639 estimate D2E/DX2 ! ! D42 D(18,7,13,15) -2.6071 estimate D2E/DX2 ! ! D43 D(19,7,13,8) 126.3308 estimate D2E/DX2 ! ! D44 D(19,7,13,14) 12.2701 estimate D2E/DX2 ! ! D45 D(19,7,13,15) -119.501 estimate D2E/DX2 ! ! D46 D(2,8,13,7) -4.7393 estimate D2E/DX2 ! ! D47 D(2,8,13,14) 109.3215 estimate D2E/DX2 ! ! D48 D(2,8,13,15) -118.9074 estimate D2E/DX2 ! ! D49 D(16,8,13,7) -126.3309 estimate D2E/DX2 ! ! D50 D(16,8,13,14) -12.2701 estimate D2E/DX2 ! ! D51 D(16,8,13,15) 119.501 estimate D2E/DX2 ! ! D52 D(17,8,13,7) 116.7753 estimate D2E/DX2 ! ! D53 D(17,8,13,14) -129.164 estimate D2E/DX2 ! ! D54 D(17,8,13,15) 2.6071 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 -2.600619 0.015480 0.000000 2 6 0 -2.600617 -1.403811 -0.000002 3 6 0 -3.803472 -2.103210 -0.069887 4 6 0 -5.010293 -1.392050 -0.137599 5 6 0 -5.010295 0.003712 -0.137597 6 6 0 -3.803476 0.714875 -0.069883 7 6 0 -1.256995 0.654742 0.089423 8 6 0 -1.256991 -2.043070 0.089421 9 1 0 -3.808859 -3.191619 -0.069915 10 1 0 -5.952413 -1.936650 -0.189557 11 1 0 -5.952416 0.548309 -0.189554 12 1 0 -3.808866 1.803284 -0.069909 13 16 0 -0.110007 -0.694163 0.268451 14 8 0 0.423126 -0.694163 1.612928 15 8 0 0.810150 -0.694160 -0.847821 16 1 0 -1.200190 -2.758936 0.935620 17 1 0 -1.040351 -2.663917 -0.804822 18 1 0 -1.040356 1.275591 -0.804819 19 1 0 -1.200196 1.370606 0.935624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794030 2.413630 1.402409 0.000000 5 C 2.413630 2.794030 2.429018 1.395762 0.000000 6 C 1.393163 2.437331 2.818085 2.429017 1.402409 7 C 1.490630 2.459869 3.757156 4.281138 3.816103 8 C 2.459870 1.490631 2.552168 3.816103 4.281138 9 H 3.427859 2.158934 1.088422 2.164826 3.414406 10 H 3.883461 3.399174 2.158706 1.089440 2.157612 11 H 3.399174 3.883460 3.415089 2.157612 1.089439 12 H 2.158933 3.427858 3.906498 3.414406 2.164826 13 S 2.603614 2.603614 3.967565 4.966359 4.966360 14 O 3.499738 3.499738 4.762500 5.750951 5.750950 15 O 3.585489 3.585489 4.886319 5.905000 5.905000 16 H 3.245608 2.161700 2.866723 4.187727 4.827103 17 H 3.203333 2.161026 2.913651 4.221762 4.829274 18 H 2.161026 3.203333 4.426198 4.829274 4.221762 19 H 2.161699 3.245607 4.455951 4.827102 4.187727 6 7 8 9 10 6 C 0.000000 7 C 2.552168 0.000000 8 C 3.757156 2.697812 0.000000 9 H 3.906498 4.618646 2.802960 0.000000 10 H 3.415090 5.370297 4.704906 2.486782 0.000000 11 H 2.158705 4.704905 5.370297 4.312332 2.484959 12 H 1.088422 2.802959 4.618646 4.994903 4.312333 13 S 3.967565 1.779656 1.779656 4.475856 5.990597 14 O 4.762500 2.638829 2.638829 5.194126 6.740936 15 O 4.886319 2.640275 2.640275 5.308266 6.907196 16 H 4.455951 3.517453 1.109839 2.829040 4.952353 17 H 4.426198 3.443851 1.109979 2.912592 5.003581 18 H 2.913652 1.109980 3.443851 5.306662 5.901300 19 H 2.866722 1.109839 3.517452 5.350713 5.898096 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 S 5.990597 4.475856 0.000000 14 O 6.740936 5.194125 1.446323 0.000000 15 O 6.907195 5.308265 1.446635 2.490998 0.000000 16 H 5.898096 5.350713 2.428354 2.712414 3.389016 17 H 5.901299 5.306662 2.428453 3.444882 2.702988 18 H 5.003581 2.912593 2.428454 3.444882 2.702987 19 H 4.952352 2.829040 2.428354 2.712413 3.389015 16 17 18 19 16 H 0.000000 17 H 1.750347 0.000000 18 H 4.396826 3.939508 0.000000 19 H 4.129542 4.396826 1.750348 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 0.697947 -0.709646 -0.040868 2 6 0 0.697947 0.709645 -0.040868 3 6 0 1.902422 1.409043 -0.009482 4 6 0 3.110666 0.697881 0.024401 5 6 0 3.110666 -0.697881 0.024401 6 6 0 1.902422 -1.409042 -0.009482 7 6 0 -0.648441 -1.348906 -0.064608 8 6 0 -0.648441 1.348906 -0.064607 9 1 0 1.907794 2.497452 -0.009056 10 1 0 4.053821 1.242480 0.051752 11 1 0 4.053821 -1.242479 0.051752 12 1 0 1.907794 -2.497451 -0.009056 13 16 0 -1.806411 0.000000 0.017458 14 8 0 -2.450578 0.000000 1.312409 15 8 0 -2.629565 0.000000 -1.172151 16 1 0 -0.776110 2.064771 0.773833 17 1 0 -0.789211 1.969754 -0.973884 18 1 0 -0.789211 -1.969754 -0.973886 19 1 0 -0.776110 -2.064771 0.773832 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268063 0.6764031 0.6005458 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 340.9836896854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545365552 A.U. after 20 cycles NFock= 19 Conv=0.22D-08 -V/T= 0.9971 ********************************************************************** 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 -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 Alpha occ. eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 Alpha occ. eigenvalues -- -0.64533 -0.59837 -0.59740 -0.59364 -0.55613 Alpha occ. eigenvalues -- -0.54819 -0.53897 -0.53392 -0.52423 -0.52183 Alpha occ. eigenvalues -- -0.48034 -0.47602 -0.45924 -0.43304 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40655 -0.37281 -0.36099 Alpha virt. eigenvalues -- -0.00753 -0.00744 0.02406 0.07694 0.09672 Alpha virt. eigenvalues -- 0.10711 0.12238 0.13345 0.13886 0.14559 Alpha virt. eigenvalues -- 0.15940 0.16286 0.16478 0.16966 0.17223 Alpha virt. eigenvalues -- 0.17730 0.18795 0.19789 0.20411 0.20670 Alpha virt. eigenvalues -- 0.20949 0.21155 0.21497 0.32217 0.32726 Alpha virt. eigenvalues -- 0.32956 0.34530 0.36200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.957101 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.957101 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169532 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137210 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137210 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169532 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 4.796858 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.796859 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 0.848856 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848856 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842482 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 S 3.555892 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.922955 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.925009 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.773122 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772910 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772910 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 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.773122 Mulliken charges: 1 1 C 0.042899 2 C 0.042899 3 C -0.169532 4 C -0.137210 5 C -0.137210 6 C -0.169532 7 C -0.796858 8 C -0.796859 9 H 0.157518 10 H 0.151144 11 H 0.151144 12 H 0.157518 13 S 2.444108 14 O -0.922955 15 O -0.925009 16 H 0.226878 17 H 0.227090 18 H 0.227090 19 H 0.226878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042899 2 C 0.042899 3 C -0.012015 4 C 0.013934 5 C 0.013934 6 C -0.012015 7 C -0.342890 8 C -0.342891 13 S 2.444108 14 O -0.922955 15 O -0.925009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5605 Y= 0.0000 Z= -0.3723 Tot= 5.5729 N-N= 3.409836896854D+02 E-N=-6.098101851698D+02 KE=-3.445683781059D+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 -0.000020879 0.000011776 0.000078750 2 6 -0.000020959 -0.000012275 0.000078967 3 6 -0.000005722 0.000018935 -0.000021616 4 6 0.000017155 -0.000008433 -0.000127974 5 6 0.000017321 0.000008142 -0.000128001 6 6 -0.000005911 -0.000018568 -0.000021716 7 6 -0.000006605 0.000009990 0.000166643 8 6 -0.000006964 -0.000010018 0.000166402 9 1 -0.000000384 0.000001661 -0.000001894 10 1 0.000012104 0.000003319 -0.000017492 11 1 0.000011811 -0.000003129 -0.000017480 12 1 -0.000000419 -0.000001617 -0.000001852 13 16 0.000051503 0.000000344 0.000025387 14 8 0.000230609 -0.000000034 -0.000164429 15 8 -0.000254048 -0.000000066 -0.000101200 16 1 -0.000003289 0.000027247 0.000001113 17 1 -0.000006034 0.000006280 0.000042636 18 1 -0.000006085 -0.000006336 0.000042735 19 1 -0.000003204 -0.000027217 0.000001020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254048 RMS 0.000068708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242186 RMS 0.000078876 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00703 0.01195 0.01426 0.01624 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02139 Eigenvalues --- 0.03178 0.04775 0.05814 0.05989 0.06476 Eigenvalues --- 0.08094 0.08567 0.08606 0.09184 0.09351 Eigenvalues --- 0.10596 0.13482 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23230 0.24039 Eigenvalues --- 0.24646 0.27370 0.27455 0.32130 0.32602 Eigenvalues --- 0.32602 0.32617 0.32617 0.33069 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38719 0.41783 Eigenvalues --- 0.44102 0.45681 0.46113 0.46654 0.97458 Eigenvalues --- 0.97600 RFO step: Lambda=-4.21149132D-05 EMin= 7.03084234D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01027977 RMS(Int)= 0.00005645 Iteration 2 RMS(Cart)= 0.00007268 RMS(Int)= 0.00000642 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68207 0.00000 0.00000 -0.00002 -0.00001 2.68206 R2 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R3 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R4 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R5 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R6 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R7 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R8 2.63761 0.00000 0.00000 -0.00003 -0.00002 2.63758 R9 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R10 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R11 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R12 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R13 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R14 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R15 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R16 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R17 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R18 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R19 2.73315 -0.00007 0.00000 -0.00007 -0.00007 2.73308 R20 2.73374 -0.00008 0.00000 -0.00009 -0.00009 2.73366 A1 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A2 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01413 A3 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A4 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A5 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01413 A6 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A7 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A8 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A9 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A10 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A11 2.08631 0.00000 0.00000 -0.00001 -0.00001 2.08629 A12 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A13 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A14 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A15 2.08631 0.00000 0.00000 -0.00001 -0.00001 2.08629 A16 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A17 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A18 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A19 1.83581 0.00003 0.00000 0.00051 0.00048 1.83629 A20 1.94708 -0.00012 0.00000 -0.00209 -0.00208 1.94500 A21 1.94818 0.00010 0.00000 0.00187 0.00188 1.95006 A22 1.95974 -0.00007 0.00000 -0.00187 -0.00186 1.95787 A23 1.95974 0.00005 0.00000 0.00163 0.00163 1.96137 A24 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A25 1.83581 0.00003 0.00000 0.00051 0.00048 1.83629 A26 1.94818 0.00010 0.00000 0.00187 0.00188 1.95006 A27 1.94708 -0.00012 0.00000 -0.00209 -0.00208 1.94500 A28 1.95974 0.00005 0.00000 0.00163 0.00163 1.96137 A29 1.95974 -0.00007 0.00000 -0.00187 -0.00186 1.95788 A30 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A31 1.72036 -0.00002 0.00000 0.00030 0.00027 1.72062 A32 1.90825 0.00008 0.00000 0.00101 0.00102 1.90927 A33 1.90956 -0.00006 0.00000 -0.00107 -0.00107 1.90849 A34 1.90825 0.00008 0.00000 0.00101 0.00102 1.90927 A35 1.90956 -0.00006 0.00000 -0.00108 -0.00107 1.90849 A36 2.07469 -0.00001 0.00000 -0.00010 -0.00011 2.07458 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13317 -0.00010 0.00000 -0.00504 -0.00504 -3.13821 D3 3.13317 0.00010 0.00000 0.00503 0.00503 3.13821 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00196 -0.00007 0.00000 -0.00295 -0.00295 -0.00099 D6 3.14129 0.00003 0.00000 0.00147 0.00147 -3.14042 D7 -3.13040 -0.00018 0.00000 -0.00847 -0.00847 -3.13887 D8 0.00892 -0.00008 0.00000 -0.00404 -0.00404 0.00488 D9 -0.05970 0.00010 0.00000 0.00980 0.00980 -0.04990 D10 2.06936 -0.00003 0.00000 0.00667 0.00666 2.07603 D11 -2.18938 -0.00004 0.00000 0.00643 0.00643 -2.18295 D12 3.07306 0.00021 0.00000 0.01508 0.01508 3.08814 D13 -1.08106 0.00007 0.00000 0.01195 0.01195 -1.06912 D14 0.94338 0.00007 0.00000 0.01171 0.01172 0.95509 D15 -0.00196 0.00007 0.00000 0.00295 0.00295 0.00099 D16 -3.14129 -0.00003 0.00000 -0.00148 -0.00148 3.14042 D17 3.13040 0.00018 0.00000 0.00847 0.00847 3.13887 D18 -0.00892 0.00008 0.00000 0.00404 0.00404 -0.00488 D19 0.05969 -0.00010 0.00000 -0.00979 -0.00980 0.04990 D20 2.18938 0.00004 0.00000 -0.00643 -0.00643 2.18295 D21 -2.06937 0.00003 0.00000 -0.00666 -0.00666 -2.07603 D22 -3.07306 -0.00021 0.00000 -0.01508 -0.01508 -3.08814 D23 -0.94337 -0.00007 0.00000 -0.01171 -0.01172 -0.95509 D24 1.08106 -0.00007 0.00000 -0.01195 -0.01195 1.06912 D25 0.00197 -0.00007 0.00000 -0.00296 -0.00296 -0.00099 D26 -3.13867 -0.00006 0.00000 -0.00298 -0.00298 3.14153 D27 3.14130 0.00003 0.00000 0.00146 0.00146 -3.14043 D28 0.00066 0.00003 0.00000 0.00143 0.00143 0.00209 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14064 0.00000 0.00000 -0.00002 -0.00002 -3.14066 D31 3.14064 0.00000 0.00000 0.00002 0.00002 3.14066 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00197 0.00007 0.00000 0.00296 0.00296 0.00099 D34 -3.14130 -0.00003 0.00000 -0.00145 -0.00145 3.14043 D35 3.13867 0.00006 0.00000 0.00298 0.00298 -3.14153 D36 -0.00066 -0.00003 0.00000 -0.00143 -0.00143 -0.00209 D37 0.08272 -0.00014 0.00000 -0.01358 -0.01358 0.06914 D38 -1.90802 -0.00024 0.00000 -0.01516 -0.01516 -1.92318 D39 2.07533 -0.00024 0.00000 -0.01498 -0.01498 2.06034 D40 -2.03811 0.00003 0.00000 -0.01029 -0.01029 -2.04840 D41 2.25434 -0.00007 0.00000 -0.01188 -0.01187 2.24246 D42 -0.04550 -0.00007 0.00000 -0.01169 -0.01169 -0.05720 D43 2.20489 0.00003 0.00000 -0.01003 -0.01003 2.19486 D44 0.21415 -0.00007 0.00000 -0.01162 -0.01162 0.20254 D45 -2.08569 -0.00007 0.00000 -0.01143 -0.01144 -2.09712 D46 -0.08272 0.00014 0.00000 0.01358 0.01358 -0.06914 D47 1.90802 0.00024 0.00000 0.01516 0.01516 1.92318 D48 -2.07533 0.00024 0.00000 0.01498 0.01498 -2.06034 D49 -2.20489 -0.00003 0.00000 0.01003 0.01003 -2.19486 D50 -0.21415 0.00007 0.00000 0.01162 0.01162 -0.20254 D51 2.08569 0.00007 0.00000 0.01143 0.01144 2.09712 D52 2.03811 -0.00003 0.00000 0.01029 0.01029 2.04840 D53 -2.25434 0.00007 0.00000 0.01188 0.01187 -2.24246 D54 0.04550 0.00007 0.00000 0.01169 0.01169 0.05720 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.044024 0.001800 NO RMS Displacement 0.010279 0.001200 NO Predicted change in Energy=-2.116496D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.601373 0.015477 0.008808 2 6 0 -2.601371 -1.403808 0.008807 3 6 0 -3.803857 -2.103178 -0.067155 4 6 0 -5.010075 -1.392044 -0.144559 5 6 0 -5.010077 0.003705 -0.144558 6 6 0 -3.803861 0.714843 -0.067152 7 6 0 -1.257822 0.654882 0.098251 8 6 0 -1.257819 -2.043210 0.098248 9 1 0 -3.809164 -3.191584 -0.068593 10 1 0 -5.951719 -1.936656 -0.204105 11 1 0 -5.951723 0.548314 -0.204102 12 1 0 -3.809171 1.803249 -0.068587 13 16 0 -0.108551 -0.694163 0.260602 14 8 0 0.446422 -0.694164 1.596172 15 8 0 0.793375 -0.694160 -0.870394 16 1 0 -1.197067 -2.754607 0.947899 17 1 0 -1.046105 -2.668934 -0.793694 18 1 0 -1.046110 1.280608 -0.793690 19 1 0 -1.197072 1.366277 0.947904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419285 0.000000 3 C 2.437300 1.393147 0.000000 4 C 2.794008 2.413610 1.402378 0.000000 5 C 2.413610 2.794008 2.428974 1.395749 0.000000 6 C 1.393148 2.437300 2.818020 2.428974 1.402378 7 C 1.490627 2.459945 3.757199 4.281152 3.816071 8 C 2.459945 1.490627 2.552110 3.816071 4.281152 9 H 3.427825 2.158911 1.088420 2.164786 3.414357 10 H 3.883422 3.399130 2.158656 1.089423 2.157600 11 H 3.399131 3.883422 3.415039 2.157600 1.089422 12 H 2.158911 3.427825 3.906430 3.414357 2.164786 13 S 2.604064 2.604064 3.968379 4.967507 4.967507 14 O 3.508898 3.508898 4.776698 5.769795 5.769796 15 O 3.577834 3.577834 4.874942 5.890153 5.890153 16 H 3.244585 2.163012 2.872290 4.193933 4.831231 17 H 3.204517 2.159491 2.907427 4.214840 4.824671 18 H 2.159492 3.204517 4.425271 4.824671 4.214841 19 H 2.163012 3.244585 4.456768 4.831231 4.193933 6 7 8 9 10 6 C 0.000000 7 C 2.552110 0.000000 8 C 3.757199 2.698093 0.000000 9 H 3.906430 4.618710 2.802849 0.000000 10 H 3.415039 5.370303 4.704835 2.486714 0.000000 11 H 2.158656 4.704835 5.370303 4.312280 2.484970 12 H 1.088420 2.802849 4.618710 4.994832 4.312280 13 S 3.968379 1.779636 1.779636 4.476607 5.991857 14 O 4.776699 2.639724 2.639723 5.207548 6.761730 15 O 4.874942 2.639242 2.639242 5.297487 6.890865 16 H 4.456768 3.514286 1.109812 2.836768 4.960128 17 H 4.425271 3.447919 1.109916 2.904036 4.994886 18 H 2.907428 1.109916 3.447919 5.306668 5.896049 19 H 2.872291 1.109812 3.514286 5.350736 5.902809 11 12 13 14 15 11 H 0.000000 12 H 2.486715 0.000000 13 S 5.991857 4.476608 0.000000 14 O 6.761730 5.207549 1.446286 0.000000 15 O 6.890865 5.297488 1.446589 2.490847 0.000000 16 H 5.902808 5.350737 2.429542 2.714174 3.393153 17 H 5.896048 5.306669 2.426987 3.440758 2.699870 18 H 4.994888 2.904038 2.426987 3.440758 2.699870 19 H 4.960129 2.836770 2.429542 2.714174 3.393153 16 17 18 19 16 H 0.000000 17 H 1.750222 0.000000 18 H 4.397599 3.949542 0.000000 19 H 4.120883 4.397599 1.750222 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 0.698254 -0.709643 -0.029617 2 6 0 0.698254 0.709642 -0.029617 3 6 0 1.902892 1.409010 -0.005300 4 6 0 3.111367 0.697875 0.017887 5 6 0 3.111367 -0.697875 0.017888 6 6 0 1.902892 -1.409010 -0.005300 7 6 0 -0.648082 -1.349047 -0.052232 8 6 0 -0.648082 1.349046 -0.052232 9 1 0 1.908301 2.497416 -0.006291 10 1 0 4.054702 1.242486 0.036868 11 1 0 4.054702 -1.242485 0.036869 12 1 0 1.908302 -2.497416 -0.006290 13 16 0 -1.806872 0.000000 0.013969 14 8 0 -2.471006 0.000000 1.298752 15 8 0 -2.611605 0.000000 -1.188124 16 1 0 -0.779290 2.060442 0.789423 17 1 0 -0.784875 1.974771 -0.958693 18 1 0 -0.784876 -1.974771 -0.958692 19 1 0 -0.779291 -2.060442 0.789423 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272472 0.6761576 0.6003129 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 340.9720080681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\ex3 chelotropic product opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.001000 0.000000 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101578696522 A.U. after 11 cycles NFock= 10 Conv=0.58D-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 0.000014599 -0.000007090 0.000132008 2 6 0.000014719 0.000007102 0.000131998 3 6 0.000018761 -0.000007721 -0.000283014 4 6 -0.000011538 -0.000008477 0.000040662 5 6 -0.000011382 0.000008427 0.000040670 6 6 0.000018828 0.000007755 -0.000282986 7 6 -0.000012123 -0.000030352 0.000072840 8 6 -0.000012202 0.000030262 0.000072775 9 1 -0.000004997 -0.000003181 0.000095117 10 1 0.000001140 0.000000211 -0.000010828 11 1 0.000001088 -0.000000167 -0.000010836 12 1 -0.000004989 0.000003139 0.000095102 13 16 -0.000012960 0.000000056 0.000200656 14 8 0.000125889 0.000000004 -0.000142964 15 8 -0.000125623 -0.000000004 -0.000136204 16 1 -0.000059057 0.000172213 0.000008418 17 1 0.000059483 -0.000173130 -0.000015888 18 1 0.000059443 0.000173170 -0.000015896 19 1 -0.000059079 -0.000172218 0.000008371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283014 RMS 0.000091408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121739 RMS 0.000045938 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.33D-05 DEPred=-2.12D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.69D-02 DXNew= 5.0454D-01 2.0082D-01 Trust test= 1.57D+00 RLast= 6.69D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00211 0.01195 0.01442 0.01624 0.02077 Eigenvalues --- 0.02100 0.02104 0.02120 0.02135 0.02483 Eigenvalues --- 0.03177 0.05609 0.05814 0.05989 0.06457 Eigenvalues --- 0.08098 0.08571 0.08610 0.09187 0.09349 Eigenvalues --- 0.10591 0.13487 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23237 0.24046 Eigenvalues --- 0.24651 0.27375 0.27456 0.32135 0.32602 Eigenvalues --- 0.32608 0.32617 0.32989 0.33103 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38722 0.41783 Eigenvalues --- 0.44107 0.45685 0.46113 0.46664 0.97507 Eigenvalues --- 0.97598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.43743171D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39829 -1.39829 Iteration 1 RMS(Cart)= 0.02386859 RMS(Int)= 0.00030289 Iteration 2 RMS(Cart)= 0.00037488 RMS(Int)= 0.00005826 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68206 -0.00001 -0.00002 -0.00006 -0.00006 2.68199 R2 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R3 2.81688 -0.00002 -0.00001 -0.00015 -0.00014 2.81673 R4 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R5 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R6 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R7 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R8 2.63758 0.00001 -0.00003 0.00006 0.00005 2.63763 R9 2.05871 0.00000 -0.00005 0.00001 -0.00003 2.05868 R10 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R11 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R12 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R13 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R14 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R15 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R16 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R17 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R18 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R19 2.73308 -0.00008 -0.00010 -0.00017 -0.00027 2.73282 R20 2.73366 0.00003 -0.00012 0.00012 0.00000 2.73365 A1 2.09671 0.00000 -0.00002 0.00000 -0.00001 2.09670 A2 2.01413 0.00000 0.00015 0.00019 0.00019 2.01432 A3 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A4 2.09671 0.00000 -0.00003 0.00000 -0.00001 2.09670 A5 2.01413 0.00000 0.00015 0.00019 0.00019 2.01432 A6 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A7 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A8 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A9 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A10 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A11 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A12 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A13 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A14 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A15 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A16 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A17 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A18 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A19 1.83629 0.00001 0.00067 0.00042 0.00084 1.83713 A20 1.94500 -0.00002 -0.00291 0.00074 -0.00209 1.94291 A21 1.95006 0.00001 0.00263 -0.00099 0.00171 1.95177 A22 1.95787 0.00000 -0.00260 0.00050 -0.00204 1.95584 A23 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96299 A24 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A25 1.83629 0.00001 0.00067 0.00042 0.00084 1.83713 A26 1.95006 0.00001 0.00263 -0.00099 0.00171 1.95176 A27 1.94500 -0.00002 -0.00291 0.00074 -0.00209 1.94291 A28 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96299 A29 1.95788 0.00000 -0.00260 0.00050 -0.00204 1.95584 A30 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A31 1.72062 0.00000 0.00038 0.00045 0.00051 1.72113 A32 1.90927 0.00003 0.00143 0.00037 0.00188 1.91115 A33 1.90849 -0.00003 -0.00149 -0.00059 -0.00201 1.90649 A34 1.90927 0.00003 0.00143 0.00037 0.00188 1.91115 A35 1.90849 -0.00003 -0.00149 -0.00059 -0.00201 1.90649 A36 2.07458 0.00000 -0.00015 0.00006 -0.00014 2.07444 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13821 -0.00002 -0.00704 0.00076 -0.00628 3.13870 D3 3.13821 0.00002 0.00704 -0.00076 0.00628 -3.13870 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00099 0.00002 -0.00412 0.00358 -0.00054 -0.00153 D6 -3.14042 -0.00004 0.00206 -0.00504 -0.00298 3.13979 D7 -3.13887 -0.00001 -0.01184 0.00442 -0.00742 3.13690 D8 0.00488 -0.00006 -0.00565 -0.00420 -0.00985 -0.00497 D9 -0.04990 0.00004 0.01370 0.01257 0.02628 -0.02362 D10 2.07603 0.00004 0.00932 0.01387 0.02316 2.09919 D11 -2.18295 0.00004 0.00900 0.01375 0.02277 -2.16018 D12 3.08814 0.00007 0.02108 0.01177 0.03286 3.12100 D13 -1.06912 0.00007 0.01670 0.01307 0.02974 -1.03937 D14 0.95509 0.00007 0.01638 0.01295 0.02935 0.98444 D15 0.00099 -0.00002 0.00412 -0.00358 0.00054 0.00153 D16 3.14042 0.00004 -0.00206 0.00504 0.00298 -3.13979 D17 3.13887 0.00001 0.01184 -0.00442 0.00742 -3.13690 D18 -0.00488 0.00006 0.00565 0.00420 0.00985 0.00497 D19 0.04990 -0.00004 -0.01370 -0.01257 -0.02627 0.02362 D20 2.18295 -0.00004 -0.00899 -0.01375 -0.02277 2.16018 D21 -2.07603 -0.00004 -0.00932 -0.01387 -0.02316 -2.09919 D22 -3.08814 -0.00007 -0.02108 -0.01177 -0.03286 -3.12100 D23 -0.95509 -0.00007 -0.01638 -0.01295 -0.02935 -0.98444 D24 1.06912 -0.00007 -0.01670 -0.01306 -0.02974 1.03937 D25 -0.00099 0.00002 -0.00414 0.00359 -0.00054 -0.00153 D26 3.14153 0.00002 -0.00417 0.00359 -0.00058 3.14095 D27 -3.14043 -0.00004 0.00203 -0.00501 -0.00297 3.13978 D28 0.00209 -0.00004 0.00200 -0.00501 -0.00301 -0.00092 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14066 0.00000 -0.00003 0.00000 -0.00004 -3.14069 D31 3.14066 0.00000 0.00003 0.00000 0.00004 3.14070 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00099 -0.00002 0.00414 -0.00359 0.00054 0.00154 D34 3.14043 0.00004 -0.00203 0.00500 0.00297 -3.13978 D35 -3.14153 -0.00002 0.00417 -0.00359 0.00058 -3.14095 D36 -0.00209 0.00004 -0.00200 0.00501 0.00301 0.00092 D37 0.06914 -0.00006 -0.01899 -0.01742 -0.03641 0.03273 D38 -1.92318 -0.00009 -0.02120 -0.01816 -0.03933 -1.96251 D39 2.06034 -0.00010 -0.02095 -0.01807 -0.03905 2.02130 D40 -2.04840 -0.00005 -0.01439 -0.01888 -0.03325 -2.08165 D41 2.24246 -0.00008 -0.01660 -0.01962 -0.03617 2.20629 D42 -0.05720 -0.00009 -0.01635 -0.01953 -0.03589 -0.09308 D43 2.19486 -0.00005 -0.01403 -0.01878 -0.03283 2.16203 D44 0.20254 -0.00008 -0.01624 -0.01951 -0.03575 0.16679 D45 -2.09712 -0.00009 -0.01599 -0.01942 -0.03546 -2.13259 D46 -0.06914 0.00006 0.01899 0.01742 0.03641 -0.03273 D47 1.92318 0.00009 0.02120 0.01816 0.03933 1.96251 D48 -2.06034 0.00010 0.02095 0.01807 0.03905 -2.02130 D49 -2.19486 0.00005 0.01403 0.01878 0.03283 -2.16203 D50 -0.20254 0.00008 0.01624 0.01951 0.03575 -0.16679 D51 2.09712 0.00009 0.01599 0.01942 0.03546 2.13259 D52 2.04840 0.00005 0.01439 0.01888 0.03325 2.08165 D53 -2.24246 0.00008 0.01660 0.01962 0.03617 -2.20629 D54 0.05720 0.00009 0.01635 0.01953 0.03589 0.09308 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.098199 0.001800 NO RMS Displacement 0.023865 0.001200 NO Predicted change in Energy=-3.537335D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.602488 0.015459 0.021704 2 6 0 -2.602486 -1.403791 0.021703 3 6 0 -3.804052 -2.103149 -0.067890 4 6 0 -5.009289 -1.392056 -0.159630 5 6 0 -5.009291 0.003718 -0.159629 6 6 0 -3.804056 0.714814 -0.067888 7 6 0 -1.259600 0.655092 0.117933 8 6 0 -1.259596 -2.043420 0.117930 9 1 0 -3.809526 -3.191564 -0.066600 10 1 0 -5.950124 -1.936690 -0.230396 11 1 0 -5.950128 0.548350 -0.230394 12 1 0 -3.809533 1.803228 -0.066596 13 16 0 -0.105907 -0.694162 0.241258 14 8 0 0.498265 -0.694163 1.555150 15 8 0 0.753517 -0.694160 -0.922358 16 1 0 -1.194176 -2.737476 0.980897 17 1 0 -1.055241 -2.687662 -0.762999 18 1 0 -1.055247 1.299337 -0.762994 19 1 0 -1.194182 1.349146 0.980902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419250 0.000000 3 C 2.437270 1.393158 0.000000 4 C 2.794042 2.413653 1.402378 0.000000 5 C 2.413652 2.794042 2.428972 1.395774 0.000000 6 C 1.393158 2.437270 2.817963 2.428972 1.402378 7 C 1.490550 2.460001 3.757215 4.281124 3.815955 8 C 2.460001 1.490550 2.551931 3.815955 4.281124 9 H 3.427788 2.158905 1.088429 2.164789 3.414369 10 H 3.883440 3.399149 2.158644 1.089406 2.157628 11 H 3.399150 3.883441 3.415040 2.157629 1.089407 12 H 2.158906 3.427789 3.906382 3.414369 2.164789 13 S 2.604742 2.604742 3.969520 4.968996 4.968995 14 O 3.531245 3.531245 4.809307 5.810394 5.810394 15 O 3.557750 3.557750 4.846318 5.854805 5.854805 16 H 3.237599 2.163817 2.883362 4.203099 4.834257 17 H 3.211946 2.158252 2.894960 4.204420 4.821006 18 H 2.158251 3.211946 4.428996 4.821005 4.204419 19 H 2.163818 3.237599 4.453058 4.834257 4.203099 6 7 8 9 10 6 C 0.000000 7 C 2.551931 0.000000 8 C 3.757215 2.698512 0.000000 9 H 3.906382 4.618759 2.802575 0.000000 10 H 3.415039 5.370260 4.704655 2.486704 0.000000 11 H 2.158644 4.704655 5.370260 4.312303 2.485040 12 H 1.088429 2.802575 4.618759 4.994792 4.312303 13 S 3.969520 1.779523 1.779523 4.477564 5.993430 14 O 4.809307 2.641244 2.641244 5.236807 6.805422 15 O 4.846318 2.637295 2.637295 5.271689 6.852846 16 H 4.453058 3.501214 1.109371 2.853682 4.972679 17 H 4.428996 3.462919 1.110335 2.885304 4.980714 18 H 2.894959 1.110335 3.462919 5.314057 5.891974 19 H 2.883363 1.109371 3.501214 5.343718 5.906179 11 12 13 14 15 11 H 0.000000 12 H 2.486704 0.000000 13 S 5.993430 4.477564 0.000000 14 O 6.805423 5.236807 1.446145 0.000000 15 O 6.852846 5.271689 1.446587 2.490623 0.000000 16 H 5.906180 5.343718 2.430334 2.714636 3.404559 17 H 5.891975 5.314057 2.425656 3.429465 2.696488 18 H 4.980714 2.885302 2.425656 3.429465 2.696489 19 H 4.972679 2.853683 2.430333 2.714636 3.404560 16 17 18 19 16 H 0.000000 17 H 1.750130 0.000000 18 H 4.399580 3.986999 0.000000 19 H 4.086621 4.399581 1.750130 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 0.698685 -0.709625 -0.009045 2 6 0 0.698685 0.709625 -0.009045 3 6 0 1.903557 1.408982 -0.000500 4 6 0 3.112261 0.697887 0.006203 5 6 0 3.112261 -0.697887 0.006203 6 6 0 1.903557 -1.408982 -0.000500 7 6 0 -0.647581 -1.349256 -0.022483 8 6 0 -0.647580 1.349256 -0.022484 9 1 0 1.908910 2.497396 0.001233 10 1 0 4.055735 1.242520 0.012282 11 1 0 4.055735 -1.242520 0.012281 12 1 0 1.908909 -2.497396 0.001233 13 16 0 -1.807482 0.000000 0.006492 14 8 0 -2.516634 0.000000 1.266825 15 8 0 -2.569303 0.000000 -1.223241 16 1 0 -0.783051 2.043311 0.832291 17 1 0 -0.779525 1.993499 -0.917127 18 1 0 -0.779525 -1.993500 -0.917125 19 1 0 -0.783051 -2.043311 0.832292 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277499 0.6758373 0.6000042 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 340.9569553563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\ex3 chelotropic product opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.002250 0.000000 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101622742030 A.U. after 13 cycles NFock= 12 Conv=0.67D-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 0.000018835 -0.000041745 0.000035296 2 6 0.000018904 0.000041991 0.000035135 3 6 -0.000022870 -0.000012132 0.000030991 4 6 0.000004325 0.000007001 0.000081078 5 6 0.000004155 -0.000006801 0.000081111 6 6 -0.000022791 0.000011952 0.000031045 7 6 0.000025046 -0.000005787 -0.000297945 8 6 0.000025221 0.000005778 -0.000297775 9 1 0.000002931 0.000000349 -0.000040345 10 1 -0.000004555 -0.000000588 -0.000018036 11 1 -0.000004327 0.000000432 -0.000018042 12 1 0.000002948 -0.000000370 -0.000040371 13 16 -0.000062707 -0.000000240 -0.000000036 14 8 -0.000067237 0.000000022 0.000029839 15 8 0.000105523 0.000000045 -0.000084223 16 1 -0.000103030 0.000168262 0.000152122 17 1 0.000091332 -0.000215035 0.000084019 18 1 0.000091379 0.000215115 0.000083923 19 1 -0.000103081 -0.000168250 0.000152213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297945 RMS 0.000091864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165368 RMS 0.000064736 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.40D-05 DEPred=-3.54D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D-01 5.4542D-01 Trust test= 1.25D+00 RLast= 1.82D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00135 0.01194 0.01490 0.01624 0.02080 Eigenvalues --- 0.02100 0.02104 0.02135 0.02164 0.02481 Eigenvalues --- 0.03175 0.05812 0.05988 0.06304 0.07008 Eigenvalues --- 0.08105 0.08577 0.08617 0.09194 0.09345 Eigenvalues --- 0.10831 0.13495 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23263 0.24058 Eigenvalues --- 0.24653 0.27384 0.27462 0.32143 0.32602 Eigenvalues --- 0.32617 0.32625 0.32993 0.33103 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38724 0.41783 Eigenvalues --- 0.44109 0.45686 0.46113 0.46665 0.97561 Eigenvalues --- 0.97595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.07130756D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47582 -0.79895 0.32313 Iteration 1 RMS(Cart)= 0.01270627 RMS(Int)= 0.00008462 Iteration 2 RMS(Cart)= 0.00010232 RMS(Int)= 0.00002568 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68199 -0.00001 -0.00003 0.00000 -0.00003 2.68197 R2 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R3 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R4 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R5 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R6 2.65011 0.00000 0.00002 -0.00007 -0.00005 2.65006 R7 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R8 2.63763 -0.00001 0.00003 -0.00006 -0.00002 2.63761 R9 2.05868 0.00001 0.00000 0.00000 -0.00001 2.05867 R10 2.65011 0.00000 0.00002 -0.00007 -0.00005 2.65006 R11 2.05868 0.00001 0.00000 0.00000 -0.00001 2.05867 R12 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R13 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R14 2.09823 0.00008 0.00042 -0.00003 0.00039 2.09862 R15 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R16 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R17 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R18 2.09823 0.00007 0.00042 -0.00003 0.00039 2.09862 R19 2.73282 0.00000 -0.00010 0.00001 -0.00009 2.73272 R20 2.73365 0.00013 0.00003 0.00011 0.00013 2.73379 A1 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A2 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A3 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A4 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A5 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A6 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A7 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A8 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A9 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A10 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A11 2.08629 0.00000 0.00001 0.00001 0.00001 2.08630 A12 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A13 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A14 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A15 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A16 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A17 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A18 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A19 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A20 1.94291 0.00014 -0.00032 0.00183 0.00154 1.94444 A21 1.95177 -0.00012 0.00020 -0.00181 -0.00157 1.95020 A22 1.95584 0.00007 -0.00037 0.00118 0.00084 1.95668 A23 1.96299 -0.00005 0.00024 -0.00118 -0.00090 1.96209 A24 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A25 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A26 1.95176 -0.00012 0.00020 -0.00181 -0.00157 1.95020 A27 1.94291 0.00014 -0.00032 0.00183 0.00154 1.94444 A28 1.96299 -0.00005 0.00024 -0.00118 -0.00090 1.96209 A29 1.95584 0.00007 -0.00037 0.00118 0.00084 1.95668 A30 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A31 1.72113 0.00003 0.00016 0.00025 0.00027 1.72140 A32 1.91115 -0.00009 0.00056 -0.00105 -0.00045 1.91069 A33 1.90649 0.00006 -0.00061 0.00090 0.00032 1.90681 A34 1.91115 -0.00009 0.00056 -0.00105 -0.00045 1.91069 A35 1.90649 0.00006 -0.00061 0.00090 0.00032 1.90681 A36 2.07444 0.00002 -0.00003 0.00009 0.00004 2.07447 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13870 0.00007 -0.00136 0.00201 0.00065 3.13935 D3 -3.13870 -0.00007 0.00136 -0.00201 -0.00065 -3.13935 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00153 0.00001 0.00069 -0.00206 -0.00137 -0.00290 D6 3.13979 0.00000 -0.00189 0.00236 0.00047 3.14026 D7 3.13690 0.00009 -0.00079 0.00014 -0.00066 3.13624 D8 -0.00497 0.00008 -0.00338 0.00456 0.00118 -0.00379 D9 -0.02362 -0.00002 0.00934 0.00540 0.01474 -0.00888 D10 2.09919 0.00012 0.00887 0.00782 0.01668 2.11586 D11 -2.16018 0.00013 0.00876 0.00793 0.01669 -2.14349 D12 3.12100 -0.00009 0.01076 0.00330 0.01406 3.13506 D13 -1.03937 0.00005 0.01029 0.00571 0.01599 -1.02338 D14 0.98444 0.00006 0.01018 0.00582 0.01601 1.00046 D15 0.00153 -0.00001 -0.00069 0.00206 0.00137 0.00290 D16 -3.13979 0.00000 0.00189 -0.00236 -0.00047 -3.14026 D17 -3.13690 -0.00009 0.00079 -0.00014 0.00066 -3.13624 D18 0.00497 -0.00008 0.00338 -0.00456 -0.00118 0.00379 D19 0.02362 0.00002 -0.00934 -0.00541 -0.01474 0.00888 D20 2.16018 -0.00013 -0.00876 -0.00793 -0.01669 2.14349 D21 -2.09919 -0.00012 -0.00887 -0.00782 -0.01668 -2.11586 D22 -3.12100 0.00009 -0.01076 -0.00330 -0.01406 -3.13506 D23 -0.98444 -0.00006 -0.01018 -0.00582 -0.01601 -1.00046 D24 1.03937 -0.00005 -0.01029 -0.00571 -0.01599 1.02338 D25 -0.00153 0.00001 0.00070 -0.00207 -0.00137 -0.00291 D26 3.14095 0.00000 0.00069 -0.00303 -0.00234 3.13861 D27 3.13978 0.00000 -0.00188 0.00234 0.00046 3.14024 D28 -0.00092 -0.00001 -0.00189 0.00138 -0.00051 -0.00143 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14069 -0.00002 -0.00001 -0.00097 -0.00098 3.14151 D31 3.14070 0.00002 0.00001 0.00097 0.00098 -3.14151 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00154 -0.00001 -0.00070 0.00207 0.00137 0.00291 D34 -3.13978 0.00000 0.00188 -0.00234 -0.00046 -3.14024 D35 -3.14095 0.00000 -0.00069 0.00303 0.00234 -3.13861 D36 0.00092 0.00001 0.00189 -0.00138 0.00051 0.00143 D37 0.03273 0.00003 -0.01294 -0.00749 -0.02042 0.01231 D38 -1.96251 0.00014 -0.01382 -0.00609 -0.01990 -1.98241 D39 2.02130 0.00013 -0.01374 -0.00609 -0.01984 2.00146 D40 -2.08165 -0.00016 -0.01250 -0.01033 -0.02282 -2.10447 D41 2.20629 -0.00004 -0.01338 -0.00894 -0.02229 2.18400 D42 -0.09308 -0.00005 -0.01330 -0.00894 -0.02224 -0.11532 D43 2.16203 -0.00017 -0.01238 -0.01043 -0.02282 2.13921 D44 0.16679 -0.00005 -0.01326 -0.00903 -0.02229 0.14450 D45 -2.13259 -0.00006 -0.01318 -0.00903 -0.02223 -2.15482 D46 -0.03273 -0.00003 0.01294 0.00749 0.02042 -0.01231 D47 1.96251 -0.00014 0.01382 0.00609 0.01990 1.98241 D48 -2.02130 -0.00013 0.01374 0.00609 0.01984 -2.00146 D49 -2.16203 0.00017 0.01238 0.01043 0.02282 -2.13921 D50 -0.16679 0.00005 0.01326 0.00903 0.02229 -0.14450 D51 2.13259 0.00006 0.01318 0.00903 0.02223 2.15482 D52 2.08165 0.00016 0.01250 0.01033 0.02282 2.10447 D53 -2.20629 0.00004 0.01338 0.00894 0.02229 -2.18400 D54 0.09308 0.00005 0.01330 0.00894 0.02224 0.11532 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.050177 0.001800 NO RMS Displacement 0.012706 0.001200 NO Predicted change in Energy=-9.648378D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.602759 0.015452 0.025137 2 6 0 -2.602757 -1.403785 0.025136 3 6 0 -3.804049 -2.103134 -0.068444 4 6 0 -5.008819 -1.392051 -0.165844 5 6 0 -5.008820 0.003713 -0.165843 6 6 0 -3.804053 0.714798 -0.068442 7 6 0 -1.260328 0.655226 0.126687 8 6 0 -1.260324 -2.043554 0.126684 9 1 0 -3.809504 -3.191547 -0.067611 10 1 0 -5.949240 -1.936675 -0.241948 11 1 0 -5.949244 0.548335 -0.241945 12 1 0 -3.809511 1.803212 -0.067607 13 16 0 -0.104821 -0.694163 0.229384 14 8 0 0.521810 -0.694163 1.532659 15 8 0 0.734487 -0.694160 -0.948910 16 1 0 -1.194610 -2.724218 1.000130 17 1 0 -1.057988 -2.701710 -0.744630 18 1 0 -1.057994 1.313385 -0.744625 19 1 0 -1.194616 1.335888 1.000134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419237 0.000000 3 C 2.437265 1.393179 0.000000 4 C 2.794040 2.413658 1.402353 0.000000 5 C 2.413657 2.794040 2.428943 1.395764 0.000000 6 C 1.393179 2.437265 2.817932 2.428943 1.402353 7 C 1.490552 2.460072 3.757278 4.281133 3.815919 8 C 2.460071 1.490551 2.551893 3.815919 4.281133 9 H 3.427781 2.158920 1.088428 2.164761 3.414337 10 H 3.883435 3.399155 2.158624 1.089403 2.157611 11 H 3.399155 3.883436 3.415003 2.157612 1.089404 12 H 2.158920 3.427781 3.906350 3.414337 2.164761 13 S 2.604796 2.604796 3.969658 4.969149 4.969149 14 O 3.541060 3.541060 4.823047 5.827504 5.827504 15 O 3.548173 3.548173 4.833088 5.838305 5.838305 16 H 3.230989 2.162646 2.887346 4.205039 4.832111 17 H 3.218980 2.159505 2.890739 4.202292 4.823213 18 H 2.159505 3.218980 4.435159 4.823213 4.202292 19 H 2.162646 3.230989 4.447232 4.832112 4.205039 6 7 8 9 10 6 C 0.000000 7 C 2.551893 0.000000 8 C 3.757278 2.698780 0.000000 9 H 3.906350 4.618843 2.802491 0.000000 10 H 3.415003 5.370264 4.704598 2.486678 0.000000 11 H 2.158624 4.704598 5.370264 4.312261 2.485010 12 H 1.088428 2.802491 4.618843 4.994760 4.312261 13 S 3.969658 1.779492 1.779492 4.477702 5.993599 14 O 4.823047 2.640762 2.640762 5.249578 6.824042 15 O 4.833088 2.637621 2.637620 5.259419 6.834900 16 H 4.447232 3.491112 1.109293 2.862890 4.976895 17 H 4.435159 3.474069 1.110539 2.875610 4.976175 18 H 2.890738 1.110539 3.474069 5.321989 5.894053 19 H 2.887346 1.109293 3.491113 5.336234 5.904142 11 12 13 14 15 11 H 0.000000 12 H 2.486678 0.000000 13 S 5.993599 4.477701 0.000000 14 O 6.824042 5.249578 1.446096 0.000000 15 O 6.834900 5.259419 1.446657 2.490667 0.000000 16 H 5.904142 5.336234 2.429571 2.711237 3.411937 17 H 5.894053 5.321989 2.426413 3.422288 2.699066 18 H 4.976174 2.875609 2.426413 3.422288 2.699066 19 H 4.976896 2.862890 2.429571 2.711238 3.411937 16 17 18 19 16 H 0.000000 17 H 1.750246 0.000000 18 H 4.400576 4.015095 0.000000 19 H 4.060107 4.400577 1.750245 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 0.698725 -0.709618 -0.001243 2 6 0 0.698725 0.709619 -0.001243 3 6 0 1.903654 1.408966 0.001628 4 6 0 3.112353 0.697882 0.000968 5 6 0 3.112353 -0.697882 0.000968 6 6 0 1.903654 -1.408966 0.001627 7 6 0 -0.647528 -1.349390 -0.007466 8 6 0 -0.647528 1.349390 -0.007467 9 1 0 1.909026 2.497380 0.002896 10 1 0 4.055849 1.242505 0.000379 11 1 0 4.055850 -1.242505 0.000379 12 1 0 1.909026 -2.497380 0.002895 13 16 0 -1.807546 0.000000 0.002418 14 8 0 -2.536478 0.000000 1.251357 15 8 0 -2.549852 0.000000 -1.239274 16 1 0 -0.782940 2.030053 0.857918 17 1 0 -0.779475 2.007547 -0.892180 18 1 0 -0.779475 -2.007548 -0.892179 19 1 0 -0.782940 -2.030053 0.857918 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277324 0.6758075 0.5999654 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 340.9542498217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\ex3 chelotropic product opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000986 0.000000 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101637661495 A.U. after 13 cycles NFock= 12 Conv=0.19D-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 0.000017745 -0.000039480 0.000089591 2 6 0.000017750 0.000039786 0.000089497 3 6 0.000004950 -0.000015782 -0.000114784 4 6 -0.000005784 -0.000005501 0.000068083 5 6 -0.000005920 0.000005682 0.000068067 6 6 0.000005059 0.000015554 -0.000114741 7 6 0.000029206 0.000020564 -0.000405694 8 6 0.000029457 -0.000020540 -0.000405550 9 1 0.000002094 -0.000000815 -0.000002121 10 1 -0.000010778 -0.000002561 0.000027024 11 1 -0.000010603 0.000002446 0.000027029 12 1 0.000002113 0.000000795 -0.000002133 13 16 -0.000035824 -0.000000182 -0.000248281 14 8 -0.000037397 0.000000012 0.000158519 15 8 0.000058631 0.000000036 0.000041909 16 1 -0.000050074 0.000040100 0.000191713 17 1 0.000019728 -0.000051652 0.000170068 18 1 0.000019757 0.000051654 0.000170036 19 1 -0.000050111 -0.000040115 0.000191771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405694 RMS 0.000105115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126658 RMS 0.000056165 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.49D-05 DEPred=-9.65D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2128D-01 Trust test= 1.55D+00 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00103 0.01194 0.01472 0.01624 0.02100 Eigenvalues --- 0.02103 0.02104 0.02135 0.02140 0.02603 Eigenvalues --- 0.03175 0.05813 0.05872 0.05988 0.06568 Eigenvalues --- 0.08107 0.08578 0.08617 0.09197 0.09344 Eigenvalues --- 0.10650 0.13497 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23247 0.24061 Eigenvalues --- 0.24653 0.27387 0.27464 0.32145 0.32602 Eigenvalues --- 0.32616 0.32617 0.33079 0.33605 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44112 0.45685 0.46113 0.46665 0.97519 Eigenvalues --- 0.97793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.38568042D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77579 -0.68688 -0.69071 0.60181 Iteration 1 RMS(Cart)= 0.00746022 RMS(Int)= 0.00003534 Iteration 2 RMS(Cart)= 0.00003978 RMS(Int)= 0.00001138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68197 -0.00001 -0.00002 -0.00003 -0.00005 2.68192 R2 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R3 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R4 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R5 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R6 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63761 0.00001 0.00000 0.00003 0.00003 2.63764 R9 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R10 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R11 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R14 2.09862 -0.00010 0.00044 -0.00099 -0.00055 2.09806 R15 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R16 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R17 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R18 2.09862 -0.00010 0.00044 -0.00099 -0.00055 2.09806 R19 2.73272 0.00013 -0.00005 0.00024 0.00018 2.73291 R20 2.73379 0.00000 0.00015 -0.00016 0.00000 2.73378 A1 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A2 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A3 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17198 A4 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A5 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A6 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17199 A7 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A8 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A9 2.09764 0.00000 0.00000 0.00001 0.00001 2.09765 A10 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A11 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A12 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A13 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A14 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A15 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A16 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A17 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A18 2.09764 0.00000 0.00000 0.00001 0.00001 2.09765 A19 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A20 1.94444 0.00010 0.00226 0.00020 0.00244 1.94688 A21 1.95020 -0.00008 -0.00220 -0.00022 -0.00243 1.94777 A22 1.95668 0.00005 0.00159 0.00028 0.00186 1.95854 A23 1.96209 -0.00004 -0.00154 -0.00026 -0.00181 1.96028 A24 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A25 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A26 1.95020 -0.00008 -0.00220 -0.00022 -0.00243 1.94777 A27 1.94444 0.00010 0.00226 0.00020 0.00244 1.94688 A28 1.96209 -0.00004 -0.00154 -0.00026 -0.00181 1.96028 A29 1.95668 0.00005 0.00159 0.00028 0.00186 1.95854 A30 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A31 1.72140 0.00002 0.00009 0.00003 0.00019 1.72159 A32 1.91069 -0.00008 -0.00080 -0.00065 -0.00146 1.90923 A33 1.90681 0.00006 0.00071 0.00062 0.00131 1.90812 A34 1.91069 -0.00008 -0.00080 -0.00065 -0.00146 1.90923 A35 1.90681 0.00006 0.00071 0.00062 0.00131 1.90812 A36 2.07447 0.00001 0.00008 0.00004 0.00013 2.07460 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13935 0.00005 0.00298 -0.00077 0.00220 3.14155 D3 -3.13935 -0.00005 -0.00298 0.00077 -0.00220 -3.14155 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00290 0.00005 0.00067 0.00144 0.00210 -0.00079 D6 3.14026 -0.00001 -0.00079 0.00100 0.00021 3.14046 D7 3.13624 0.00011 0.00393 0.00059 0.00451 3.14076 D8 -0.00379 0.00004 0.00247 0.00015 0.00262 -0.00117 D9 -0.00888 -0.00002 0.00788 0.00126 0.00914 0.00026 D10 2.11586 0.00009 0.01099 0.00170 0.01269 2.12855 D11 -2.14349 0.00009 0.01110 0.00172 0.01282 -2.13067 D12 3.13506 -0.00007 0.00475 0.00207 0.00683 -3.14130 D13 -1.02338 0.00003 0.00786 0.00251 0.01038 -1.01300 D14 1.00046 0.00004 0.00798 0.00253 0.01051 1.01097 D15 0.00290 -0.00005 -0.00067 -0.00144 -0.00210 0.00079 D16 -3.14026 0.00001 0.00079 -0.00100 -0.00021 -3.14046 D17 -3.13624 -0.00011 -0.00393 -0.00059 -0.00451 -3.14076 D18 0.00379 -0.00004 -0.00247 -0.00015 -0.00262 0.00117 D19 0.00888 0.00002 -0.00788 -0.00126 -0.00914 -0.00026 D20 2.14349 -0.00009 -0.01110 -0.00172 -0.01282 2.13067 D21 -2.11586 -0.00009 -0.01099 -0.00170 -0.01269 -2.12855 D22 -3.13506 0.00007 -0.00476 -0.00207 -0.00683 3.14130 D23 -1.00046 -0.00004 -0.00798 -0.00253 -0.01051 -1.01097 D24 1.02338 -0.00003 -0.00786 -0.00251 -0.01038 1.01300 D25 -0.00291 0.00005 0.00067 0.00144 0.00211 -0.00080 D26 3.13861 0.00006 -0.00007 0.00216 0.00209 3.14070 D27 3.14024 -0.00001 -0.00078 0.00100 0.00022 3.14046 D28 -0.00143 -0.00001 -0.00153 0.00173 0.00020 -0.00123 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 -0.00075 0.00073 -0.00002 3.14149 D31 -3.14151 0.00000 0.00075 -0.00073 0.00002 -3.14149 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00291 -0.00005 -0.00067 -0.00144 -0.00211 0.00080 D34 -3.14024 0.00001 0.00078 -0.00100 -0.00022 -3.14046 D35 -3.13861 -0.00006 0.00008 -0.00216 -0.00209 -3.14070 D36 0.00143 0.00001 0.00153 -0.00172 -0.00020 0.00123 D37 0.01231 0.00002 -0.01091 -0.00175 -0.01266 -0.00035 D38 -1.98241 0.00013 -0.00981 -0.00083 -0.01064 -1.99305 D39 2.00146 0.00012 -0.00985 -0.00086 -0.01070 1.99076 D40 -2.10447 -0.00011 -0.01447 -0.00213 -0.01660 -2.12107 D41 2.18400 -0.00001 -0.01337 -0.00121 -0.01459 2.16941 D42 -0.11532 -0.00001 -0.01340 -0.00124 -0.01464 -0.12996 D43 2.13921 -0.00012 -0.01458 -0.00219 -0.01677 2.12245 D44 0.14450 -0.00002 -0.01348 -0.00127 -0.01475 0.12975 D45 -2.15482 -0.00002 -0.01352 -0.00130 -0.01480 -2.16962 D46 -0.01231 -0.00002 0.01091 0.00175 0.01266 0.00035 D47 1.98241 -0.00013 0.00981 0.00083 0.01064 1.99305 D48 -2.00146 -0.00012 0.00985 0.00086 0.01070 -1.99076 D49 -2.13921 0.00012 0.01458 0.00219 0.01677 -2.12245 D50 -0.14450 0.00002 0.01348 0.00127 0.01475 -0.12975 D51 2.15482 0.00002 0.01352 0.00130 0.01480 2.16962 D52 2.10447 0.00011 0.01447 0.00213 0.01660 2.12107 D53 -2.18400 0.00001 0.01337 0.00121 0.01459 -2.16941 D54 0.11532 0.00001 0.01341 0.00124 0.01464 0.12996 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.026055 0.001800 NO RMS Displacement 0.007460 0.001200 NO Predicted change in Energy=-4.469576D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.602606 0.015438 0.023915 2 6 0 -2.602604 -1.403770 0.023913 3 6 0 -3.803771 -2.103133 -0.071518 4 6 0 -5.008597 -1.392060 -0.168214 5 6 0 -5.008599 0.003721 -0.168212 6 6 0 -3.803775 0.714798 -0.071516 7 6 0 -1.260627 0.655336 0.130482 8 6 0 -1.260623 -2.043665 0.130479 9 1 0 -3.809187 -3.191547 -0.070887 10 1 0 -5.949082 -1.936676 -0.243789 11 1 0 -5.949085 0.548335 -0.243787 12 1 0 -3.809194 1.803211 -0.070882 13 16 0 -0.104293 -0.694163 0.221866 14 8 0 0.531983 -0.694163 1.520566 15 8 0 0.726143 -0.694160 -0.962698 16 1 0 -1.196562 -2.713890 1.012530 17 1 0 -1.058044 -2.712356 -0.732343 18 1 0 -1.058049 1.324030 -0.732338 19 1 0 -1.196568 1.325560 1.012534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419209 0.000000 3 C 2.437263 1.393204 0.000000 4 C 2.794058 2.413681 1.402349 0.000000 5 C 2.413681 2.794058 2.428950 1.395781 0.000000 6 C 1.393204 2.437263 2.817931 2.428950 1.402349 7 C 1.490548 2.460118 3.757332 4.281160 3.815903 8 C 2.460118 1.490548 2.551851 3.815903 4.281160 9 H 3.427766 2.158929 1.088427 2.164766 3.414352 10 H 3.883467 3.399201 2.158644 1.089417 2.157629 11 H 3.399201 3.883467 3.415016 2.157629 1.089417 12 H 2.158929 3.427766 3.906349 3.414352 2.164766 13 S 2.604666 2.604666 3.969561 4.969047 4.969047 14 O 3.545299 3.545299 4.828944 5.834130 5.834130 15 O 3.543657 3.543657 4.826959 5.831425 5.831425 16 H 3.225454 2.161187 2.888897 4.203928 4.828167 17 H 3.224664 2.161015 2.889093 4.203368 4.827236 18 H 2.161015 3.224665 4.440847 4.827236 4.203368 19 H 2.161187 3.225454 4.441691 4.828167 4.203928 6 7 8 9 10 6 C 0.000000 7 C 2.551851 0.000000 8 C 3.757332 2.699001 0.000000 9 H 3.906349 4.618898 2.802385 0.000000 10 H 3.415016 5.370309 4.704590 2.486713 0.000000 11 H 2.158644 4.704590 5.370309 4.312282 2.485012 12 H 1.088427 2.802385 4.618898 4.994758 4.312282 13 S 3.969561 1.779496 1.779496 4.477597 5.993516 14 O 4.828944 2.639495 2.639495 5.255037 6.830885 15 O 4.826959 2.638833 2.638833 5.253712 6.827833 16 H 4.441691 3.483360 1.109648 2.868407 4.976831 17 H 4.440847 3.482364 1.110247 2.869833 4.976205 18 H 2.889093 1.110247 3.482364 5.328857 5.898566 19 H 2.888897 1.109648 3.483360 5.329525 5.899739 11 12 13 14 15 11 H 0.000000 12 H 2.486713 0.000000 13 S 5.993516 4.477597 0.000000 14 O 6.830885 5.255037 1.446191 0.000000 15 O 6.827833 5.253712 1.446657 2.490843 0.000000 16 H 5.899739 5.329525 2.428477 2.706523 3.417255 17 H 5.898566 5.328856 2.427604 3.417146 2.703609 18 H 4.976205 2.869832 2.427604 3.417146 2.703609 19 H 4.976831 2.868407 2.428477 2.706523 3.417255 16 17 18 19 16 H 0.000000 17 H 1.750363 0.000000 18 H 4.400972 4.036387 0.000000 19 H 4.039450 4.400972 1.750363 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 0.698652 -0.709604 0.000592 2 6 0 0.698652 0.709604 0.000592 3 6 0 1.903606 1.408966 0.000553 4 6 0 3.112305 0.697890 -0.000457 5 6 0 3.112305 -0.697890 -0.000457 6 6 0 1.903606 -1.408966 0.000553 7 6 0 -0.647552 -1.349501 0.000584 8 6 0 -0.647552 1.349501 0.000584 9 1 0 1.908956 2.497379 0.001613 10 1 0 4.055821 1.242506 -0.001339 11 1 0 4.055821 -1.242506 -0.001340 12 1 0 1.908956 -2.497379 0.001613 13 16 0 -1.807490 0.000000 0.000138 14 8 0 -2.544583 0.000000 1.244390 15 8 0 -2.541541 0.000000 -1.246451 16 1 0 -0.781241 2.019725 0.874795 17 1 0 -0.781188 2.018193 -0.875567 18 1 0 -0.781188 -2.018193 -0.875567 19 1 0 -0.781241 -2.019725 0.874795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275503 0.6758378 0.5999867 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 340.9540697500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\ex3 chelotropic product opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000397 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644664311 A.U. after 12 cycles NFock= 11 Conv=0.55D-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 -0.000000972 -0.000014338 0.000029161 2 6 -0.000001000 0.000014411 0.000029139 3 6 -0.000005962 -0.000003004 0.000014717 4 6 0.000002165 -0.000003647 -0.000005392 5 6 0.000002136 0.000003681 -0.000005373 6 6 -0.000005947 0.000002927 0.000014728 7 6 0.000015941 0.000012799 -0.000217457 8 6 0.000016014 -0.000012749 -0.000217429 9 1 0.000003586 -0.000000573 -0.000030489 10 1 -0.000002417 0.000000386 0.000013098 11 1 -0.000002396 -0.000000398 0.000013092 12 1 0.000003590 0.000000578 -0.000030497 13 16 0.000017347 -0.000000047 -0.000291716 14 8 0.000048019 0.000000006 0.000173835 15 8 -0.000057851 0.000000007 0.000131674 16 1 0.000013157 -0.000027392 0.000092109 17 1 -0.000029288 0.000037850 0.000097344 18 1 -0.000029279 -0.000037868 0.000097344 19 1 0.000013155 0.000027369 0.000092112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291716 RMS 0.000070254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177233 RMS 0.000030859 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.00D-06 DEPred=-4.47D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.14D-02 DXNew= 8.4853D-01 2.1428D-01 Trust test= 1.57D+00 RLast= 7.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00117 0.01194 0.01443 0.01624 0.01985 Eigenvalues --- 0.02100 0.02104 0.02115 0.02135 0.02586 Eigenvalues --- 0.03175 0.04011 0.05812 0.05988 0.06403 Eigenvalues --- 0.08107 0.08576 0.08616 0.09199 0.09342 Eigenvalues --- 0.10501 0.13499 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23227 0.24062 Eigenvalues --- 0.24653 0.27388 0.27464 0.32145 0.32578 Eigenvalues --- 0.32602 0.32617 0.33078 0.33634 0.34878 Eigenvalues --- 0.34878 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44112 0.45685 0.46113 0.46659 0.97480 Eigenvalues --- 0.98190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.11407844D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48321 -0.71771 0.09030 0.42627 -0.28208 Iteration 1 RMS(Cart)= 0.00077443 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68192 -0.00001 -0.00001 -0.00003 -0.00004 2.68188 R2 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R3 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R4 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R5 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R6 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R7 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R8 2.63764 0.00000 0.00001 0.00001 0.00001 2.63765 R9 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R10 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R11 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R12 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R13 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R14 2.09806 -0.00010 -0.00051 -0.00004 -0.00054 2.09752 R15 2.09693 0.00009 0.00046 0.00002 0.00048 2.09741 R16 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R17 2.09693 0.00009 0.00046 0.00002 0.00048 2.09741 R18 2.09806 -0.00010 -0.00051 -0.00004 -0.00054 2.09752 R19 2.73291 0.00018 0.00013 0.00016 0.00029 2.73319 R20 2.73378 -0.00014 -0.00006 -0.00016 -0.00022 2.73357 A1 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A2 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A3 2.17198 0.00000 -0.00002 0.00001 -0.00002 2.17197 A4 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A5 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A6 2.17199 0.00000 -0.00002 0.00001 -0.00002 2.17197 A7 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A8 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A9 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A12 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A15 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A16 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A17 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A18 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A19 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A20 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94738 A21 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A22 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A23 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A24 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A25 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A26 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A27 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94738 A28 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A29 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A30 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A31 1.72159 0.00000 0.00003 -0.00006 -0.00001 1.72158 A32 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A33 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A34 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A35 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A36 2.07460 0.00000 0.00004 0.00001 0.00005 2.07465 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14155 0.00001 0.00040 -0.00030 0.00009 -3.14154 D3 -3.14155 -0.00001 -0.00040 0.00030 -0.00009 3.14154 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00079 0.00001 0.00058 0.00019 0.00077 -0.00002 D6 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D7 3.14076 0.00002 0.00102 -0.00014 0.00088 -3.14155 D8 -0.00117 0.00002 0.00127 -0.00006 0.00121 0.00004 D9 0.00026 -0.00001 -0.00007 -0.00016 -0.00023 0.00002 D10 2.12855 0.00002 0.00076 0.00020 0.00096 2.12951 D11 -2.13067 0.00003 0.00081 0.00020 0.00101 -2.12966 D12 -3.14130 -0.00001 -0.00048 0.00015 -0.00033 3.14156 D13 -1.01300 0.00002 0.00034 0.00052 0.00086 -1.01214 D14 1.01097 0.00002 0.00040 0.00051 0.00091 1.01187 D15 0.00079 -0.00001 -0.00058 -0.00019 -0.00077 0.00002 D16 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D17 -3.14076 -0.00002 -0.00102 0.00014 -0.00088 3.14155 D18 0.00117 -0.00002 -0.00127 0.00006 -0.00121 -0.00004 D19 -0.00026 0.00001 0.00007 0.00016 0.00023 -0.00002 D20 2.13067 -0.00003 -0.00081 -0.00020 -0.00101 2.12966 D21 -2.12855 -0.00002 -0.00076 -0.00020 -0.00096 -2.12951 D22 3.14130 0.00001 0.00048 -0.00015 0.00033 -3.14156 D23 -1.01097 -0.00002 -0.00040 -0.00051 -0.00091 -1.01187 D24 1.01300 -0.00002 -0.00034 -0.00052 -0.00086 1.01214 D25 -0.00080 0.00001 0.00058 0.00019 0.00078 -0.00002 D26 3.14070 0.00001 0.00080 0.00000 0.00080 3.14149 D27 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D28 -0.00123 0.00001 0.00105 0.00008 0.00113 -0.00010 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14149 0.00000 0.00022 -0.00020 0.00002 3.14151 D31 -3.14149 0.00000 -0.00022 0.00020 -0.00002 -3.14151 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00080 -0.00001 -0.00058 -0.00019 -0.00078 0.00002 D34 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D35 -3.14070 -0.00001 -0.00080 0.00000 -0.00080 -3.14149 D36 0.00123 -0.00001 -0.00105 -0.00008 -0.00113 0.00010 D37 -0.00035 0.00001 0.00009 0.00023 0.00032 -0.00003 D38 -1.99305 0.00003 0.00092 0.00008 0.00100 -1.99206 D39 1.99076 0.00003 0.00089 0.00006 0.00095 1.99171 D40 -2.12107 -0.00002 -0.00078 0.00006 -0.00072 -2.12180 D41 2.16941 0.00001 0.00005 -0.00009 -0.00005 2.16936 D42 -0.12996 0.00000 0.00002 -0.00011 -0.00010 -0.13006 D43 2.12245 -0.00002 -0.00085 0.00009 -0.00076 2.12169 D44 0.12975 0.00001 -0.00002 -0.00005 -0.00008 0.12967 D45 -2.16962 0.00000 -0.00005 -0.00008 -0.00013 -2.16975 D46 0.00035 -0.00001 -0.00009 -0.00023 -0.00032 0.00003 D47 1.99305 -0.00003 -0.00092 -0.00008 -0.00100 1.99206 D48 -1.99076 -0.00003 -0.00089 -0.00006 -0.00095 -1.99171 D49 -2.12245 0.00002 0.00085 -0.00009 0.00076 -2.12169 D50 -0.12975 -0.00001 0.00002 0.00005 0.00008 -0.12967 D51 2.16962 0.00000 0.00005 0.00008 0.00013 2.16975 D52 2.12107 0.00002 0.00078 -0.00006 0.00072 2.12180 D53 -2.16941 -0.00001 -0.00005 0.00009 0.00005 -2.16936 D54 0.12996 0.00000 -0.00002 0.00011 0.00010 0.13006 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002861 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-3.211582D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.602557 0.015428 0.023310 2 6 0 -2.602555 -1.403760 0.023309 3 6 0 -3.803735 -2.103134 -0.071999 4 6 0 -5.008645 -1.392062 -0.167627 5 6 0 -5.008647 0.003724 -0.167626 6 6 0 -3.803739 0.714799 -0.071997 7 6 0 -1.260577 0.655341 0.129866 8 6 0 -1.260573 -2.043669 0.129863 9 1 0 -3.809052 -3.191549 -0.072401 10 1 0 -5.949206 -1.936671 -0.242350 11 1 0 -5.949209 0.548330 -0.242348 12 1 0 -3.809059 1.803214 -0.072396 13 16 0 -0.104256 -0.694163 0.221635 14 8 0 0.530626 -0.694163 1.521186 15 8 0 0.727383 -0.694160 -0.961943 16 1 0 -1.196704 -2.713128 1.012831 17 1 0 -1.057959 -2.713075 -0.732025 18 1 0 -1.057965 1.324749 -0.732021 19 1 0 -1.196710 1.324798 1.012835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437256 1.393213 0.000000 4 C 2.794055 2.413683 1.402347 0.000000 5 C 2.413683 2.794056 2.428952 1.395786 0.000000 6 C 1.393213 2.437256 2.817934 2.428952 1.402347 7 C 1.490554 2.460112 3.757337 4.281165 3.815905 8 C 2.460112 1.490554 2.551853 3.815905 4.281165 9 H 3.427753 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427753 3.906352 3.414362 2.164774 13 S 2.604680 2.604680 3.969580 4.969066 4.969066 14 O 3.544571 3.544571 4.828056 5.832896 5.832896 15 O 3.544395 3.544395 4.827860 5.832668 5.832668 16 H 3.224994 2.161022 2.888868 4.203521 4.827595 17 H 3.225065 2.161160 2.889108 4.203753 4.827782 18 H 2.161160 3.225065 4.441314 4.827782 4.203753 19 H 2.161022 3.224994 4.441190 4.827595 4.203521 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757337 2.699009 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704600 2.486737 0.000000 11 H 2.158651 4.704600 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312291 13 S 3.969580 1.779511 1.779511 4.477601 5.993542 14 O 4.828056 2.639193 2.639193 5.254451 6.829502 15 O 4.827860 2.639163 2.639163 5.254282 6.829237 16 H 4.441190 3.482856 1.109904 2.868968 4.976408 17 H 4.441314 3.482834 1.109959 2.869243 4.976633 18 H 2.889108 1.109959 3.482834 5.329215 5.899226 19 H 2.888868 1.109904 3.482856 5.329114 5.899058 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 S 5.993542 4.477601 0.000000 14 O 6.829502 5.254451 1.446343 0.000000 15 O 6.829237 5.254282 1.446541 2.490913 0.000000 16 H 5.899058 5.329114 2.428097 2.705238 3.417319 17 H 5.899226 5.329215 2.427967 3.417100 2.704871 18 H 4.976633 2.869242 2.427967 3.417100 2.704871 19 H 4.976408 2.868968 2.428097 2.705238 3.417319 16 17 18 19 16 H 0.000000 17 H 1.750364 0.000000 18 H 4.400933 4.037824 0.000000 19 H 4.037926 4.400932 1.750364 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 0.698654 -0.709594 0.000000 2 6 0 0.698654 0.709594 0.000000 3 6 0 1.903610 1.408967 0.000013 4 6 0 3.112308 0.697893 0.000001 5 6 0 3.112308 -0.697893 0.000001 6 6 0 1.903610 -1.408967 0.000013 7 6 0 -0.647551 -1.349505 0.000062 8 6 0 -0.647551 1.349505 0.000061 9 1 0 1.908943 2.497382 0.000035 10 1 0 4.055833 1.242500 -0.000082 11 1 0 4.055833 -1.242500 -0.000083 12 1 0 1.908943 -2.497382 0.000034 13 16 0 -1.807506 0.000000 0.000071 14 8 0 -2.543201 0.000000 1.245327 15 8 0 -2.542909 0.000000 -1.245586 16 1 0 -0.781068 2.018963 0.875210 17 1 0 -0.781348 2.018912 -0.875153 18 1 0 -0.781348 -2.018912 -0.875153 19 1 0 -0.781068 -2.018963 0.875210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275186 0.6758338 0.5999858 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 340.9535908869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\ex3 chelotropic product opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645179144 A.U. after 11 cycles NFock= 10 Conv=0.41D-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 0.000001259 0.000000234 -0.000001915 2 6 0.000001240 -0.000000257 -0.000001911 3 6 -0.000004701 -0.000000189 0.000000157 4 6 0.000003442 -0.000004549 -0.000005005 5 6 0.000003443 0.000004539 -0.000005027 6 6 -0.000004721 0.000000200 0.000000155 7 6 0.000000645 -0.000001452 -0.000010073 8 6 0.000000640 0.000001470 -0.000010077 9 1 0.000000344 0.000000338 -0.000000813 10 1 0.000000255 0.000000496 0.000003355 11 1 0.000000246 -0.000000491 0.000003360 12 1 0.000000342 -0.000000329 -0.000000810 13 16 0.000007386 0.000000002 -0.000146505 14 8 0.000031512 -0.000000004 0.000070569 15 8 -0.000039801 0.000000000 0.000071047 16 1 0.000008125 -0.000006209 0.000009718 17 1 -0.000008894 0.000005534 0.000007028 18 1 -0.000008891 -0.000005540 0.000007028 19 1 0.000008130 0.000006209 0.000009719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146505 RMS 0.000024866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081013 RMS 0.000011080 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.15D-07 DEPred=-3.21D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.88D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00106 0.01194 0.01438 0.01624 0.01739 Eigenvalues --- 0.02100 0.02104 0.02131 0.02135 0.02615 Eigenvalues --- 0.03176 0.03838 0.05812 0.05988 0.06326 Eigenvalues --- 0.08107 0.08576 0.08615 0.09199 0.09343 Eigenvalues --- 0.10532 0.13498 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22540 0.23229 0.24062 Eigenvalues --- 0.24653 0.27388 0.27463 0.30560 0.32145 Eigenvalues --- 0.32602 0.32617 0.32630 0.33081 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38726 0.41783 Eigenvalues --- 0.44111 0.45689 0.46113 0.46656 0.92315 Eigenvalues --- 0.97544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.62248886D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18747 -0.20158 -0.00440 0.03175 -0.01324 Iteration 1 RMS(Cart)= 0.00008294 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00000 -0.00001 0.00001 0.00000 2.68188 R2 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R5 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R6 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63765 0.00000 0.00000 0.00000 0.00001 2.63766 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R14 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R15 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R16 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R17 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R18 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R19 2.73319 0.00008 0.00005 0.00006 0.00011 2.73330 R20 2.73357 -0.00008 -0.00004 -0.00007 -0.00011 2.73345 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A8 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A9 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A12 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A15 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A17 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A18 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A19 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A20 1.94738 0.00000 0.00000 -0.00004 -0.00004 1.94735 A21 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A22 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A23 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A24 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A25 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A26 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A27 1.94738 0.00000 0.00000 -0.00004 -0.00004 1.94735 A28 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A29 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A30 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A31 1.72158 0.00000 0.00000 0.00001 0.00000 1.72158 A32 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A33 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A34 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A35 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A36 2.07465 0.00000 0.00001 -0.00003 -0.00002 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14154 0.00000 -0.00011 0.00008 -0.00003 -3.14157 D3 3.14154 0.00000 0.00011 -0.00008 0.00003 3.14157 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D6 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D7 -3.14155 0.00000 0.00001 0.00000 0.00002 -3.14154 D8 0.00004 0.00000 0.00004 0.00000 0.00004 0.00008 D9 0.00002 0.00000 -0.00010 0.00006 -0.00004 -0.00001 D10 2.12951 0.00000 0.00000 0.00006 0.00006 2.12957 D11 -2.12966 0.00000 0.00000 0.00006 0.00006 -2.12960 D12 3.14156 0.00000 0.00002 -0.00002 -0.00001 3.14155 D13 -1.01214 0.00000 0.00011 -0.00003 0.00009 -1.01205 D14 1.01187 0.00000 0.00011 -0.00002 0.00009 1.01197 D15 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D16 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D17 3.14155 0.00000 -0.00001 0.00000 -0.00002 3.14154 D18 -0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00008 D19 -0.00002 0.00000 0.00010 -0.00006 0.00004 0.00001 D20 2.12966 0.00000 0.00000 -0.00006 -0.00006 2.12960 D21 -2.12951 0.00000 0.00000 -0.00006 -0.00006 -2.12957 D22 -3.14156 0.00000 -0.00002 0.00002 0.00001 -3.14155 D23 -1.01187 0.00000 -0.00011 0.00002 -0.00009 -1.01196 D24 1.01214 0.00000 -0.00011 0.00003 -0.00009 1.01205 D25 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D26 3.14149 0.00000 0.00016 0.00000 0.00016 -3.14153 D27 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D28 -0.00010 0.00000 0.00018 0.00000 0.00018 0.00008 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 0.00002 0.00009 0.00011 -3.14156 D31 -3.14151 0.00000 -0.00002 -0.00009 -0.00011 3.14156 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D34 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D35 -3.14149 0.00000 -0.00016 0.00000 -0.00016 3.14153 D36 0.00010 0.00000 -0.00018 0.00000 -0.00018 -0.00008 D37 -0.00003 0.00000 0.00013 -0.00008 0.00005 0.00002 D38 -1.99206 0.00000 0.00018 -0.00004 0.00015 -1.99191 D39 1.99171 0.00000 0.00018 -0.00001 0.00017 1.99187 D40 -2.12180 0.00000 0.00008 -0.00004 0.00005 -2.12175 D41 2.16936 0.00000 0.00013 0.00001 0.00014 2.16951 D42 -0.13006 0.00000 0.00013 0.00004 0.00016 -0.12990 D43 2.12169 0.00000 0.00008 -0.00004 0.00004 2.12174 D44 0.12967 0.00000 0.00013 0.00001 0.00014 0.12981 D45 -2.16975 0.00000 0.00013 0.00003 0.00016 -2.16959 D46 0.00003 0.00000 -0.00013 0.00008 -0.00005 -0.00002 D47 1.99206 0.00000 -0.00018 0.00004 -0.00015 1.99191 D48 -1.99171 0.00000 -0.00018 0.00001 -0.00017 -1.99187 D49 -2.12169 0.00000 -0.00008 0.00004 -0.00004 -2.12174 D50 -0.12967 0.00000 -0.00013 -0.00001 -0.00014 -0.12981 D51 2.16975 0.00000 -0.00013 -0.00003 -0.00016 2.16959 D52 2.12180 0.00000 -0.00008 0.00004 -0.00005 2.12175 D53 -2.16936 0.00000 -0.00013 -0.00001 -0.00014 -2.16951 D54 0.13006 0.00000 -0.00013 -0.00004 -0.00016 0.12990 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.420140D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.7795 -DE/DX = 0.0 ! ! R14 R(7,18) 1.11 -DE/DX = 0.0 ! ! R15 R(7,19) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,13) 1.7795 -DE/DX = 0.0 ! ! R17 R(8,16) 1.1099 -DE/DX = 0.0 ! ! R18 R(8,17) 1.11 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4463 -DE/DX = 0.0001 ! ! R20 R(13,15) 1.4465 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.1315 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4238 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1315 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4238 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4004 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4122 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1874 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5381 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4682 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9938 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5381 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4004 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4122 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1874 -DE/DX = 0.0 ! ! A19 A(1,7,13) 105.2566 -DE/DX = 0.0 ! ! A20 A(1,7,18) 111.5769 -DE/DX = 0.0 ! ! A21 A(1,7,19) 111.5692 -DE/DX = 0.0 ! ! A22 A(13,7,18) 112.2587 -DE/DX = 0.0 ! ! A23 A(13,7,19) 112.2717 -DE/DX = 0.0 ! ! A24 A(18,7,19) 104.0913 -DE/DX = 0.0 ! ! A25 A(2,8,13) 105.2566 -DE/DX = 0.0 ! ! A26 A(2,8,16) 111.5692 -DE/DX = 0.0 ! ! A27 A(2,8,17) 111.5769 -DE/DX = 0.0 ! ! A28 A(13,8,16) 112.2717 -DE/DX = 0.0 ! ! A29 A(13,8,17) 112.2587 -DE/DX = 0.0 ! ! A30 A(16,8,17) 104.0913 -DE/DX = 0.0 ! ! A31 A(7,13,8) 98.6392 -DE/DX = 0.0 ! ! A32 A(7,13,14) 109.364 -DE/DX = 0.0 ! ! A33 A(7,13,15) 109.3527 -DE/DX = 0.0 ! ! A34 A(8,13,14) 109.364 -DE/DX = 0.0 ! ! A35 A(8,13,15) 109.3527 -DE/DX = 0.0 ! ! A36 A(14,13,15) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9968 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9968 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0013 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9977 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0022 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 0.0014 -DE/DX = 0.0 ! ! D10 D(2,1,7,18) 122.0121 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -122.0206 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 179.9981 -DE/DX = 0.0 ! ! D13 D(6,1,7,18) -57.9912 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 57.976 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 180.0013 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 179.9977 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,8,13) -0.0014 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) 122.0206 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) -122.0121 -DE/DX = 0.0 ! ! D22 D(3,2,8,13) -179.9981 -DE/DX = 0.0 ! ! D23 D(3,2,8,16) -57.976 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) 57.9912 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -180.0056 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0013 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0058 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -180.0045 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 180.0045 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.0013 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0056 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0058 -DE/DX = 0.0 ! ! D37 D(1,7,13,8) -0.002 -DE/DX = 0.0 ! ! D38 D(1,7,13,14) -114.1365 -DE/DX = 0.0 ! ! D39 D(1,7,13,15) 114.1164 -DE/DX = 0.0 ! ! D40 D(18,7,13,8) -121.5701 -DE/DX = 0.0 ! ! D41 D(18,7,13,14) 124.2954 -DE/DX = 0.0 ! ! D42 D(18,7,13,15) -7.4517 -DE/DX = 0.0 ! ! D43 D(19,7,13,8) 121.5641 -DE/DX = 0.0 ! ! D44 D(19,7,13,14) 7.4295 -DE/DX = 0.0 ! ! D45 D(19,7,13,15) -124.3176 -DE/DX = 0.0 ! ! D46 D(2,8,13,7) 0.002 -DE/DX = 0.0 ! ! D47 D(2,8,13,14) 114.1365 -DE/DX = 0.0 ! ! D48 D(2,8,13,15) -114.1164 -DE/DX = 0.0 ! ! D49 D(16,8,13,7) -121.5641 -DE/DX = 0.0 ! ! D50 D(16,8,13,14) -7.4295 -DE/DX = 0.0 ! ! D51 D(16,8,13,15) 124.3176 -DE/DX = 0.0 ! ! D52 D(17,8,13,7) 121.5701 -DE/DX = 0.0 ! ! D53 D(17,8,13,14) -124.2954 -DE/DX = 0.0 ! ! D54 D(17,8,13,15) 7.4517 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.602557 0.015428 0.023310 2 6 0 -2.602555 -1.403760 0.023309 3 6 0 -3.803735 -2.103134 -0.071999 4 6 0 -5.008645 -1.392062 -0.167627 5 6 0 -5.008647 0.003724 -0.167626 6 6 0 -3.803739 0.714799 -0.071997 7 6 0 -1.260577 0.655341 0.129866 8 6 0 -1.260573 -2.043669 0.129863 9 1 0 -3.809052 -3.191549 -0.072401 10 1 0 -5.949206 -1.936671 -0.242350 11 1 0 -5.949209 0.548330 -0.242348 12 1 0 -3.809059 1.803214 -0.072396 13 16 0 -0.104256 -0.694163 0.221635 14 8 0 0.530626 -0.694163 1.521186 15 8 0 0.727383 -0.694160 -0.961943 16 1 0 -1.196704 -2.713128 1.012831 17 1 0 -1.057959 -2.713075 -0.732025 18 1 0 -1.057965 1.324749 -0.732021 19 1 0 -1.196710 1.324798 1.012835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437256 1.393213 0.000000 4 C 2.794055 2.413683 1.402347 0.000000 5 C 2.413683 2.794056 2.428952 1.395786 0.000000 6 C 1.393213 2.437256 2.817934 2.428952 1.402347 7 C 1.490554 2.460112 3.757337 4.281165 3.815905 8 C 2.460112 1.490554 2.551853 3.815905 4.281165 9 H 3.427753 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427753 3.906352 3.414362 2.164774 13 S 2.604680 2.604680 3.969580 4.969066 4.969066 14 O 3.544571 3.544571 4.828056 5.832896 5.832896 15 O 3.544395 3.544395 4.827860 5.832668 5.832668 16 H 3.224994 2.161022 2.888868 4.203521 4.827595 17 H 3.225065 2.161160 2.889108 4.203753 4.827782 18 H 2.161160 3.225065 4.441314 4.827782 4.203753 19 H 2.161022 3.224994 4.441190 4.827595 4.203521 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757337 2.699009 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704600 2.486737 0.000000 11 H 2.158651 4.704600 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312291 13 S 3.969580 1.779511 1.779511 4.477601 5.993542 14 O 4.828056 2.639193 2.639193 5.254451 6.829502 15 O 4.827860 2.639163 2.639163 5.254282 6.829237 16 H 4.441190 3.482856 1.109904 2.868968 4.976408 17 H 4.441314 3.482834 1.109959 2.869243 4.976633 18 H 2.889108 1.109959 3.482834 5.329215 5.899226 19 H 2.888868 1.109904 3.482856 5.329114 5.899058 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 S 5.993542 4.477601 0.000000 14 O 6.829502 5.254451 1.446343 0.000000 15 O 6.829237 5.254282 1.446541 2.490913 0.000000 16 H 5.899058 5.329114 2.428097 2.705238 3.417319 17 H 5.899226 5.329215 2.427967 3.417100 2.704871 18 H 4.976633 2.869242 2.427967 3.417100 2.704871 19 H 4.976408 2.868968 2.428097 2.705238 3.417319 16 17 18 19 16 H 0.000000 17 H 1.750364 0.000000 18 H 4.400933 4.037824 0.000000 19 H 4.037926 4.400932 1.750364 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 0.698654 -0.709594 0.000000 2 6 0 0.698654 0.709594 0.000000 3 6 0 1.903610 1.408967 0.000013 4 6 0 3.112308 0.697893 0.000001 5 6 0 3.112308 -0.697893 0.000001 6 6 0 1.903610 -1.408967 0.000013 7 6 0 -0.647551 -1.349505 0.000062 8 6 0 -0.647551 1.349505 0.000061 9 1 0 1.908943 2.497382 0.000035 10 1 0 4.055833 1.242500 -0.000082 11 1 0 4.055833 -1.242500 -0.000083 12 1 0 1.908943 -2.497382 0.000034 13 16 0 -1.807506 0.000000 0.000071 14 8 0 -2.543201 0.000000 1.245327 15 8 0 -2.542909 0.000000 -1.245586 16 1 0 -0.781068 2.018963 0.875210 17 1 0 -0.781348 2.018912 -0.875153 18 1 0 -0.781348 -2.018912 -0.875153 19 1 0 -0.781068 -2.018963 0.875210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275186 0.6758338 0.5999858 ********************************************************************** 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956972 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956972 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169651 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 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 4.169651 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 4.797111 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 S 3.555580 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.924115 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.924259 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772888 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772861 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772861 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 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.772888 Mulliken charges: 1 1 C 0.043028 2 C 0.043028 3 C -0.169651 4 C -0.137211 5 C -0.137211 6 C -0.169651 7 C -0.797111 8 C -0.797111 9 H 0.157525 10 H 0.151145 11 H 0.151145 12 H 0.157525 13 S 2.444420 14 O -0.924115 15 O -0.924259 16 H 0.227112 17 H 0.227139 18 H 0.227139 19 H 0.227112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043028 2 C 0.043028 3 C -0.012125 4 C 0.013934 5 C 0.013934 6 C -0.012125 7 C -0.342860 8 C -0.342860 13 S 2.444420 14 O -0.924115 15 O -0.924259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5822 Y= 0.0000 Z= 0.0021 Tot= 5.5822 N-N= 3.409535908869D+02 E-N=-6.097491902442D+02 KE=-3.445633106668D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C8H8O2S1|MMN115|18-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||ex3 ch elotropic product opt pm6||0,1|C,-2.6025568481,0.0154278137,0.02331044 76|C,-2.6025548538,-1.4037598407,0.0233089535|C,-3.8037348292,-2.10313 44447,-0.0719994171|C,-5.0086450567,-1.3920622947,-0.1676273139|C,-5.0 086469916,0.003723996,-0.1676258423|C,-3.8037387324,0.7147992756,-0.07 19965014|C,-1.2605771891,0.6553405014,0.1298659283|C,-1.2605733819,-2. 0436689936,0.129863053|H,-3.8090520102,-3.1915491571,-0.072401071|H,-5 .9492056433,-1.9366707208,-0.2423500285|H,-5.9492090636,0.5483299571,- 0.2423475304|H,-3.8090589126,1.8032139608,-0.072395966|S,-0.1042562048 ,-0.6941627009,0.2216347113|O,0.5306256056,-0.6941631537,1.5211863799| O,0.7273826459,-0.6941602918,-0.9619430586|H,-1.1967039487,-2.71312797 03,1.0128306682|H,-1.0579591879,-2.7130751071,-0.732025403|H,-1.057964 9047,1.3247491399,-0.7320210222|H,-1.1967097228,1.3247977411,1.0128350 127||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1016452|RMSD=4.142e-009| RMSF=2.487e-005|Dipole=-2.1893794,-0.0000029,-0.1729281|PG=C01 [X(C8H8 O2S1)]||@ MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 18 15:55:44 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\ex3 chelotropic product opt pm6.chk" ------------------------------- ex3 chelotropic product opt pm6 ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.6025568481,0.0154278137,0.0233104476 C,0,-2.6025548538,-1.4037598407,0.0233089535 C,0,-3.8037348292,-2.1031344447,-0.0719994171 C,0,-5.0086450567,-1.3920622947,-0.1676273139 C,0,-5.0086469916,0.003723996,-0.1676258423 C,0,-3.8037387324,0.7147992756,-0.0719965014 C,0,-1.2605771891,0.6553405014,0.1298659283 C,0,-1.2605733819,-2.0436689936,0.129863053 H,0,-3.8090520102,-3.1915491571,-0.072401071 H,0,-5.9492056433,-1.9366707208,-0.2423500285 H,0,-5.9492090636,0.5483299571,-0.2423475304 H,0,-3.8090589126,1.8032139608,-0.072395966 S,0,-0.1042562048,-0.6941627009,0.2216347113 O,0,0.5306256056,-0.6941631537,1.5211863799 O,0,0.7273826459,-0.6941602918,-0.9619430586 H,0,-1.1967039487,-2.7131279703,1.0128306682 H,0,-1.0579591879,-2.7130751071,-0.732025403 H,0,-1.0579649047,1.3247491399,-0.7320210222 H,0,-1.1967097228,1.3247977411,1.0128350127 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 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) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.7795 calculate D2E/DX2 analytically ! ! R14 R(7,18) 1.11 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.1099 calculate D2E/DX2 analytically ! ! R16 R(8,13) 1.7795 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.1099 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.11 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4463 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1315 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4238 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4447 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1315 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4238 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4447 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4004 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4122 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1874 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4682 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5381 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9938 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4682 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9938 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5381 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4004 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4122 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1874 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 105.2566 calculate D2E/DX2 analytically ! ! A20 A(1,7,18) 111.5769 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 111.5692 calculate D2E/DX2 analytically ! ! A22 A(13,7,18) 112.2587 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 112.2717 calculate D2E/DX2 analytically ! ! A24 A(18,7,19) 104.0913 calculate D2E/DX2 analytically ! ! A25 A(2,8,13) 105.2566 calculate D2E/DX2 analytically ! ! A26 A(2,8,16) 111.5692 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 111.5769 calculate D2E/DX2 analytically ! ! A28 A(13,8,16) 112.2717 calculate D2E/DX2 analytically ! ! A29 A(13,8,17) 112.2587 calculate D2E/DX2 analytically ! ! A30 A(16,8,17) 104.0913 calculate D2E/DX2 analytically ! ! A31 A(7,13,8) 98.6392 calculate D2E/DX2 analytically ! ! A32 A(7,13,14) 109.364 calculate D2E/DX2 analytically ! ! A33 A(7,13,15) 109.3527 calculate D2E/DX2 analytically ! ! A34 A(8,13,14) 109.364 calculate D2E/DX2 analytically ! ! A35 A(8,13,15) 109.3527 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 118.869 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9968 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9968 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0012 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9987 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9977 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0022 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 0.0014 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,18) 122.0121 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -122.0206 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 179.9981 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,18) -57.9912 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 57.976 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0012 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9987 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9977 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0022 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,13) -0.0014 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) 122.0206 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) -122.0121 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,13) -179.9981 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,16) -57.976 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) 57.9912 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0012 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9944 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9987 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0058 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9955 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9955 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0012 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9987 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9944 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0058 calculate D2E/DX2 analytically ! ! D37 D(1,7,13,8) -0.002 calculate D2E/DX2 analytically ! ! D38 D(1,7,13,14) -114.1365 calculate D2E/DX2 analytically ! ! D39 D(1,7,13,15) 114.1164 calculate D2E/DX2 analytically ! ! D40 D(18,7,13,8) -121.5701 calculate D2E/DX2 analytically ! ! D41 D(18,7,13,14) 124.2954 calculate D2E/DX2 analytically ! ! D42 D(18,7,13,15) -7.4517 calculate D2E/DX2 analytically ! ! D43 D(19,7,13,8) 121.5641 calculate D2E/DX2 analytically ! ! D44 D(19,7,13,14) 7.4295 calculate D2E/DX2 analytically ! ! D45 D(19,7,13,15) -124.3176 calculate D2E/DX2 analytically ! ! D46 D(2,8,13,7) 0.002 calculate D2E/DX2 analytically ! ! D47 D(2,8,13,14) 114.1365 calculate D2E/DX2 analytically ! ! D48 D(2,8,13,15) -114.1164 calculate D2E/DX2 analytically ! ! D49 D(16,8,13,7) -121.5641 calculate D2E/DX2 analytically ! ! D50 D(16,8,13,14) -7.4295 calculate D2E/DX2 analytically ! ! D51 D(16,8,13,15) 124.3176 calculate D2E/DX2 analytically ! ! D52 D(17,8,13,7) 121.5701 calculate D2E/DX2 analytically ! ! D53 D(17,8,13,14) -124.2954 calculate D2E/DX2 analytically ! ! D54 D(17,8,13,15) 7.4517 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 -2.602557 0.015428 0.023310 2 6 0 -2.602555 -1.403760 0.023309 3 6 0 -3.803735 -2.103134 -0.071999 4 6 0 -5.008645 -1.392062 -0.167627 5 6 0 -5.008647 0.003724 -0.167626 6 6 0 -3.803739 0.714799 -0.071997 7 6 0 -1.260577 0.655341 0.129866 8 6 0 -1.260573 -2.043669 0.129863 9 1 0 -3.809052 -3.191549 -0.072401 10 1 0 -5.949206 -1.936671 -0.242350 11 1 0 -5.949209 0.548330 -0.242348 12 1 0 -3.809059 1.803214 -0.072396 13 16 0 -0.104256 -0.694163 0.221635 14 8 0 0.530626 -0.694163 1.521186 15 8 0 0.727383 -0.694160 -0.961943 16 1 0 -1.196704 -2.713128 1.012831 17 1 0 -1.057959 -2.713075 -0.732025 18 1 0 -1.057965 1.324749 -0.732021 19 1 0 -1.196710 1.324798 1.012835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437256 1.393213 0.000000 4 C 2.794055 2.413683 1.402347 0.000000 5 C 2.413683 2.794056 2.428952 1.395786 0.000000 6 C 1.393213 2.437256 2.817934 2.428952 1.402347 7 C 1.490554 2.460112 3.757337 4.281165 3.815905 8 C 2.460112 1.490554 2.551853 3.815905 4.281165 9 H 3.427753 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427753 3.906352 3.414362 2.164774 13 S 2.604680 2.604680 3.969580 4.969066 4.969066 14 O 3.544571 3.544571 4.828056 5.832896 5.832896 15 O 3.544395 3.544395 4.827860 5.832668 5.832668 16 H 3.224994 2.161022 2.888868 4.203521 4.827595 17 H 3.225065 2.161160 2.889108 4.203753 4.827782 18 H 2.161160 3.225065 4.441314 4.827782 4.203753 19 H 2.161022 3.224994 4.441190 4.827595 4.203521 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757337 2.699009 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704600 2.486737 0.000000 11 H 2.158651 4.704600 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312291 13 S 3.969580 1.779511 1.779511 4.477601 5.993542 14 O 4.828056 2.639193 2.639193 5.254451 6.829502 15 O 4.827860 2.639163 2.639163 5.254282 6.829237 16 H 4.441190 3.482856 1.109904 2.868968 4.976408 17 H 4.441314 3.482834 1.109959 2.869243 4.976633 18 H 2.889108 1.109959 3.482834 5.329215 5.899226 19 H 2.888868 1.109904 3.482856 5.329114 5.899058 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 S 5.993542 4.477601 0.000000 14 O 6.829502 5.254451 1.446343 0.000000 15 O 6.829237 5.254282 1.446541 2.490913 0.000000 16 H 5.899058 5.329114 2.428097 2.705238 3.417319 17 H 5.899226 5.329215 2.427967 3.417100 2.704871 18 H 4.976633 2.869242 2.427967 3.417100 2.704871 19 H 4.976408 2.868968 2.428097 2.705238 3.417319 16 17 18 19 16 H 0.000000 17 H 1.750364 0.000000 18 H 4.400933 4.037824 0.000000 19 H 4.037926 4.400932 1.750364 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 0.698654 -0.709594 0.000000 2 6 0 0.698654 0.709594 0.000000 3 6 0 1.903610 1.408967 0.000013 4 6 0 3.112308 0.697893 0.000001 5 6 0 3.112308 -0.697893 0.000001 6 6 0 1.903610 -1.408967 0.000013 7 6 0 -0.647551 -1.349505 0.000062 8 6 0 -0.647551 1.349505 0.000061 9 1 0 1.908943 2.497382 0.000035 10 1 0 4.055833 1.242500 -0.000082 11 1 0 4.055833 -1.242500 -0.000083 12 1 0 1.908943 -2.497382 0.000034 13 16 0 -1.807506 0.000000 0.000071 14 8 0 -2.543201 0.000000 1.245327 15 8 0 -2.542909 0.000000 -1.245586 16 1 0 -0.781068 2.018963 0.875210 17 1 0 -0.781348 2.018912 -0.875153 18 1 0 -0.781348 -2.018912 -0.875153 19 1 0 -0.781068 -2.018963 0.875210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275186 0.6758338 0.5999858 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 340.9535908869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\ex3 chelotropic product opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645179144 A.U. after 2 cycles NFock= 1 Conv=0.70D-09 -V/T= 0.9971 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=2.38D-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=7.58D-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=5.88D-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=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 26 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-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 81.58 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956972 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956972 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169651 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 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 4.169651 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 4.797111 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 S 3.555580 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.924115 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.924259 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772888 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772861 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772861 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 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.772888 Mulliken charges: 1 1 C 0.043028 2 C 0.043028 3 C -0.169651 4 C -0.137211 5 C -0.137211 6 C -0.169651 7 C -0.797111 8 C -0.797111 9 H 0.157525 10 H 0.151145 11 H 0.151145 12 H 0.157525 13 S 2.444420 14 O -0.924115 15 O -0.924259 16 H 0.227112 17 H 0.227139 18 H 0.227139 19 H 0.227112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043028 2 C 0.043028 3 C -0.012125 4 C 0.013934 5 C 0.013934 6 C -0.012125 7 C -0.342860 8 C -0.342860 13 S 2.444420 14 O -0.924115 15 O -0.924259 APT charges: 1 1 C 0.135116 2 C 0.135116 3 C -0.190069 4 C -0.187364 5 C -0.187364 6 C -0.190069 7 C -1.152565 8 C -1.152565 9 H 0.187810 10 H 0.190318 11 H 0.190318 12 H 0.187810 13 S 3.461497 14 O -1.257627 15 O -1.257621 16 H 0.271822 17 H 0.271849 18 H 0.271849 19 H 0.271822 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135116 2 C 0.135116 3 C -0.002259 4 C 0.002955 5 C 0.002955 6 C -0.002259 7 C -0.608894 8 C -0.608894 13 S 3.461497 14 O -1.257627 15 O -1.257621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5822 Y= 0.0000 Z= 0.0021 Tot= 5.5822 N-N= 3.409535908869D+02 E-N=-6.097491902550D+02 KE=-3.445633106312D+01 Exact polarizability: 112.849 0.000 89.451 0.000 0.000 42.433 Approx polarizability: 83.515 0.000 79.040 0.000 0.000 32.956 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 --- -2.8271 -0.9781 -0.0871 -0.0094 0.4717 1.7053 Low frequencies --- 51.5820 127.8420 230.4198 Diagonal vibrational polarizability: 47.8227819 41.0217665 108.7767087 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 -- 51.5820 127.8420 230.4198 Red. masses -- 5.0463 3.8454 3.5022 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 7.7761 0.0000 12.2108 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 0.16 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 0.16 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 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 14 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 15 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 16 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 17 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 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 -- 263.4051 298.7353 299.2857 Red. masses -- 3.2579 10.8267 5.8767 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0001 13.1225 20.9321 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 0.24 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 0.02 0.21 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 -0.12 0.00 -0.05 0.16 0.00 9 1 0.00 0.00 -0.03 0.21 -0.03 0.00 0.37 0.04 0.00 10 1 0.00 0.00 -0.09 0.22 0.02 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 -0.37 0.04 0.00 13 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 14 8 0.00 0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 15 8 0.00 -0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 16 1 0.03 -0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 17 1 -0.03 0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 18 1 0.03 0.24 -0.38 0.10 0.11 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 -- 324.9287 403.9903 450.0196 Red. masses -- 2.6821 2.5577 6.7350 Frc consts -- 0.1668 0.2459 0.8036 IR Inten -- 7.9678 14.2633 151.1839 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 0.01 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 0.01 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 0.00 -0.09 0.13 0.00 8 6 0.00 0.00 0.11 0.00 0.00 0.00 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 0.12 -0.11 0.15 0.00 11 1 0.00 0.00 0.04 0.00 0.00 0.12 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 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.27 0.00 14 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 15 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 16 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 17 1 0.01 0.30 0.36 0.13 -0.12 -0.12 0.30 0.17 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 -- 454.9640 495.8712 535.1863 Red. masses -- 2.3523 12.6015 6.0897 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 151.6321 0.4664 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 -0.12 0.00 -0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 0.12 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 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 15 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 16 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 17 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 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 -0.27 -0.12 -0.01 13 14 15 A A A Frequencies -- 586.9466 637.9519 796.5455 Red. masses -- 6.5185 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9854 0.0000 43.7035 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 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 15 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 16 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 17 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 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 -- 797.9096 824.5972 850.0598 Red. masses -- 4.5348 5.8581 6.3761 Frc consts -- 1.7010 2.3469 2.7146 IR Inten -- 38.4310 12.0035 198.6594 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 -0.01 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 -0.01 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 16 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 14 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 15 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 16 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 0.25 0.27 -0.03 17 1 -0.26 -0.32 -0.02 -0.20 0.13 0.02 0.25 0.27 0.03 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 -- 874.6258 885.0648 900.1922 Red. masses -- 1.4867 2.9396 1.8409 Frc consts -- 0.6701 1.3567 0.8789 IR Inten -- 0.0000 11.8159 61.7332 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 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 16 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 17 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 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 -- 913.2306 956.4804 983.6269 Red. masses -- 1.4437 1.4839 1.6450 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0000 1.9717 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 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 15 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 16 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 17 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 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 -- 1028.4416 1036.0611 1052.3992 Red. masses -- 15.5987 1.2137 1.1908 Frc consts -- 9.7207 0.7676 0.7770 IR Inten -- 438.4301 93.1827 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 16 0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 14 8 -0.32 0.00 0.50 -0.02 0.00 0.03 0.00 0.00 0.00 15 8 -0.32 0.00 -0.50 0.02 0.00 0.03 0.00 0.00 0.00 16 1 -0.10 0.07 -0.05 -0.48 0.00 -0.05 0.49 0.02 0.04 17 1 -0.12 0.07 0.05 0.48 0.00 -0.05 -0.49 -0.02 0.04 18 1 -0.12 -0.07 0.05 0.48 0.00 -0.05 0.49 -0.02 -0.04 19 1 -0.10 -0.07 -0.05 -0.48 0.00 -0.05 -0.49 0.02 -0.04 28 29 30 A A A Frequencies -- 1076.2887 1136.9221 1146.4480 Red. masses -- 3.4480 1.4859 1.5243 Frc consts -- 2.3533 1.1316 1.1804 IR Inten -- 76.8469 16.4575 7.7238 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 16 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 14 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.03 -0.01 -0.03 -0.01 0.01 0.08 -0.08 0.05 17 1 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.08 -0.08 -0.05 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 -- 1185.7186 1204.2265 1209.1095 Red. masses -- 6.3958 1.1305 1.1624 Frc consts -- 5.2980 0.9659 1.0012 IR Inten -- 627.7310 130.6438 29.9622 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 -0.01 -0.01 0.00 0.01 0.02 0.00 5 6 0.00 0.00 0.00 0.01 -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 0.02 0.00 -0.07 0.15 0.00 11 1 0.00 0.00 0.00 0.02 0.02 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 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 14 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.33 -0.26 0.10 -0.18 -0.34 0.26 0.19 0.34 -0.27 17 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 0.19 0.35 0.27 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 0.10 0.18 -0.34 -0.26 0.19 -0.34 -0.27 34 35 36 A A A Frequencies -- 1219.2355 1232.4375 1246.4578 Red. masses -- 1.1973 1.2289 1.3703 Frc consts -- 1.0486 1.0998 1.2544 IR Inten -- 55.8758 119.5479 291.7941 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 0.26 0.00 11 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 -0.21 -0.26 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 0.05 0.04 0.00 13 16 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.39 -0.14 0.18 0.14 -0.16 0.16 -0.39 0.09 -0.15 17 1 0.39 -0.14 -0.18 0.14 -0.16 -0.16 -0.39 0.09 0.15 18 1 -0.39 -0.14 0.18 0.14 0.16 -0.16 -0.39 -0.09 0.15 19 1 -0.39 -0.14 -0.18 0.14 0.16 0.16 -0.39 -0.09 -0.15 37 38 39 A A A Frequencies -- 1256.0961 1288.6221 1374.3368 Red. masses -- 1.9390 1.5775 3.9683 Frc consts -- 1.8025 1.5434 4.4162 IR Inten -- 51.9258 0.2384 58.1376 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 -0.01 0.00 2 6 0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.01 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 0.06 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 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 15 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 16 1 -0.03 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 17 1 -0.03 -0.11 -0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 18 1 0.03 -0.11 0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 19 1 0.03 -0.11 -0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 40 41 42 A A A Frequencies -- 1498.3637 1519.2199 1642.0487 Red. masses -- 5.1515 5.5943 10.3481 Frc consts -- 6.8142 7.6074 16.4393 IR Inten -- 6.2101 78.3742 0.7412 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 -0.07 -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 -0.07 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 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 17 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 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 -- 1660.0085 2657.8712 2659.1748 Red. masses -- 11.3501 1.0841 1.0854 Frc consts -- 18.4277 4.5120 4.5218 IR Inten -- 2.6594 0.0004 326.2644 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 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 -0.02 0.03 -0.07 0.32 0.38 -0.07 0.32 0.38 17 1 -0.03 -0.02 -0.03 0.07 -0.32 0.38 0.07 -0.32 0.38 18 1 0.03 -0.02 0.03 -0.07 -0.32 -0.38 0.07 0.32 0.38 19 1 0.03 -0.02 -0.03 0.07 0.32 -0.38 -0.07 -0.32 0.38 46 47 48 A A A Frequencies -- 2740.0806 2745.4391 2747.2007 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 266.3810 24.1866 4.3543 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 -0.28 0.00 10 1 0.06 0.03 0.00 0.02 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 -0.28 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 0.29 0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.06 17 1 -0.06 0.29 -0.39 0.06 -0.29 0.38 0.01 -0.05 0.06 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 0.06 49 50 51 A A A Frequencies -- 2753.8326 2758.3001 2767.5533 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.7028 331.1393 81.6015 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 0.15 0.00 0.41 0.24 0.00 11 1 -0.45 0.26 0.00 -0.25 0.15 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 17 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 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 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.036762670.391953007.97325 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): 2.52752 0.67583 0.59999 Zero-point vibrational energy 357595.8 (Joules/Mol) 85.46746 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.21 183.94 331.52 378.98 429.81 (Kelvin) 430.60 467.50 581.25 647.48 654.59 713.45 770.01 844.48 917.87 1146.05 1148.01 1186.41 1223.04 1258.39 1273.41 1295.17 1313.93 1376.16 1415.22 1479.70 1490.66 1514.17 1548.54 1635.78 1649.48 1705.98 1732.61 1739.64 1754.21 1773.20 1793.37 1807.24 1854.04 1977.36 2155.81 2185.82 2362.54 2388.38 3824.08 3825.95 3942.36 3950.07 3952.60 3962.15 3968.57 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.336 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 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 0.176796D-46 -46.752528 -107.651675 Total V=0 0.786099D+16 15.895477 36.600689 Vib (Bot) 0.240894D-60 -60.618174 -139.578503 Vib (Bot) 1 0.400704D+01 0.602823 1.388052 Vib (Bot) 2 0.159552D+01 0.202903 0.467201 Vib (Bot) 3 0.854624D+00 -0.068225 -0.157094 Vib (Bot) 4 0.736146D+00 -0.133036 -0.306326 Vib (Bot) 5 0.637059D+00 -0.195820 -0.450893 Vib (Bot) 6 0.635691D+00 -0.196754 -0.453043 Vib (Bot) 7 0.576821D+00 -0.238959 -0.550223 Vib (Bot) 8 0.439897D+00 -0.356649 -0.821214 Vib (Bot) 9 0.381060D+00 -0.419006 -0.964798 Vib (Bot) 10 0.375403D+00 -0.425503 -0.979756 Vib (Bot) 11 0.332656D+00 -0.478005 -1.100647 Vib (Bot) 12 0.297383D+00 -0.526684 -1.212735 Vib (Bot) 13 0.257810D+00 -0.588700 -1.355532 Vib (V=0) 0.107110D+03 2.029832 4.673861 Vib (V=0) 1 0.453811D+01 0.656875 1.512511 Vib (V=0) 2 0.217203D+01 0.336866 0.775663 Vib (V=0) 3 0.149014D+01 0.173228 0.398872 Vib (V=0) 4 0.138989D+01 0.142982 0.329228 Vib (V=0) 5 0.130984D+01 0.117219 0.269906 Vib (V=0) 6 0.130877D+01 0.116862 0.269085 Vib (V=0) 7 0.126336D+01 0.101528 0.233777 Vib (V=0) 8 0.116597D+01 0.066686 0.153549 Vib (V=0) 9 0.112865D+01 0.052561 0.121027 Vib (V=0) 10 0.112524D+01 0.051246 0.117998 Vib (V=0) 11 0.110055D+01 0.041610 0.095810 Vib (V=0) 12 0.108175D+01 0.034128 0.078583 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857297D+06 5.933131 13.661539 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001262 0.000000230 -0.000001916 2 6 0.000001242 -0.000000252 -0.000001910 3 6 -0.000004707 -0.000000190 0.000000156 4 6 0.000003445 -0.000004554 -0.000005006 5 6 0.000003446 0.000004544 -0.000005026 6 6 -0.000004727 0.000000199 0.000000155 7 6 0.000000645 -0.000001454 -0.000010073 8 6 0.000000641 0.000001470 -0.000010077 9 1 0.000000344 0.000000338 -0.000000812 10 1 0.000000255 0.000000496 0.000003355 11 1 0.000000246 -0.000000491 0.000003360 12 1 0.000000342 -0.000000329 -0.000000810 13 16 0.000007385 0.000000003 -0.000146505 14 8 0.000031512 -0.000000003 0.000070569 15 8 -0.000039801 0.000000000 0.000071048 16 1 0.000008124 -0.000006209 0.000009718 17 1 -0.000008894 0.000005533 0.000007028 18 1 -0.000008891 -0.000005540 0.000007028 19 1 0.000008130 0.000006209 0.000009719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146505 RMS 0.000024866 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081015 RMS 0.000011080 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 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07698 0.07738 Eigenvalues --- 0.08942 0.09144 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16736 0.21592 0.22425 0.24284 0.25033 Eigenvalues --- 0.25134 0.26293 0.26405 0.27466 0.28071 Eigenvalues --- 0.28309 0.28531 0.36961 0.39097 0.46345 Eigenvalues --- 0.46736 0.51631 0.52343 0.53748 0.54470 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 64.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007840 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00000 0.00000 0.00000 0.00000 2.68187 R2 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R5 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R6 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63765 0.00000 0.00000 0.00001 0.00001 2.63767 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R14 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R15 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R16 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R17 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R18 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R19 2.73319 0.00008 0.00000 0.00018 0.00018 2.73338 R20 2.73357 -0.00008 0.00000 -0.00019 -0.00019 2.73338 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A8 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A9 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A12 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A15 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A17 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A18 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A19 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A20 1.94738 0.00000 0.00000 -0.00007 -0.00007 1.94732 A21 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A22 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A23 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A24 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A25 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A26 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A27 1.94738 0.00000 0.00000 -0.00007 -0.00007 1.94732 A28 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A29 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A30 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A31 1.72158 0.00000 0.00000 0.00000 0.00000 1.72158 A32 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A33 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A34 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A35 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A36 2.07465 0.00000 0.00000 -0.00003 -0.00003 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D3 3.14154 0.00000 0.00000 0.00006 0.00006 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 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 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D8 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D9 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D10 2.12951 0.00000 0.00000 0.00007 0.00007 2.12959 D11 -2.12966 0.00000 0.00000 0.00008 0.00008 -2.12959 D12 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D13 -1.01214 0.00000 0.00000 0.00013 0.00013 -1.01201 D14 1.01187 0.00000 0.00000 0.00013 0.00013 1.01201 D15 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D16 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D17 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D18 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D19 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D20 2.12966 0.00000 0.00000 -0.00008 -0.00008 2.12959 D21 -2.12951 0.00000 0.00000 -0.00007 -0.00007 -2.12959 D22 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D23 -1.01187 0.00000 0.00000 -0.00013 -0.00013 -1.01201 D24 1.01214 0.00000 0.00000 -0.00013 -0.00013 1.01201 D25 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D26 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D27 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D28 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D31 -3.14151 0.00000 0.00000 -0.00008 -0.00008 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D35 -3.14149 0.00000 0.00000 -0.00010 -0.00010 -3.14159 D36 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D37 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D38 -1.99206 0.00000 0.00000 0.00016 0.00016 -1.99189 D39 1.99171 0.00000 0.00000 0.00019 0.00019 1.99189 D40 -2.12180 0.00000 0.00000 0.00005 0.00005 -2.12175 D41 2.16936 0.00000 0.00000 0.00018 0.00018 2.16954 D42 -0.13006 0.00000 0.00000 0.00020 0.00020 -0.12985 D43 2.12169 0.00000 0.00000 0.00005 0.00005 2.12175 D44 0.12967 0.00000 0.00000 0.00018 0.00018 0.12985 D45 -2.16975 0.00000 0.00000 0.00021 0.00021 -2.16954 D46 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D47 1.99206 0.00000 0.00000 -0.00016 -0.00016 1.99189 D48 -1.99171 0.00000 0.00000 -0.00019 -0.00019 -1.99189 D49 -2.12169 0.00000 0.00000 -0.00005 -0.00005 -2.12175 D50 -0.12967 0.00000 0.00000 -0.00018 -0.00018 -0.12985 D51 2.16975 0.00000 0.00000 -0.00021 -0.00021 2.16954 D52 2.12180 0.00000 0.00000 -0.00005 -0.00005 2.12175 D53 -2.16936 0.00000 0.00000 -0.00018 -0.00018 -2.16954 D54 0.13006 0.00000 0.00000 -0.00020 -0.00020 0.12985 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000304 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-2.245194D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.7795 -DE/DX = 0.0 ! ! R14 R(7,18) 1.11 -DE/DX = 0.0 ! ! R15 R(7,19) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,13) 1.7795 -DE/DX = 0.0 ! ! R17 R(8,16) 1.1099 -DE/DX = 0.0 ! ! R18 R(8,17) 1.11 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4463 -DE/DX = 0.0001 ! ! R20 R(13,15) 1.4465 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.1315 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4238 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1315 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4238 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4004 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4122 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1874 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5381 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4682 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9938 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5381 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4004 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4122 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1874 -DE/DX = 0.0 ! ! A19 A(1,7,13) 105.2566 -DE/DX = 0.0 ! ! A20 A(1,7,18) 111.5769 -DE/DX = 0.0 ! ! A21 A(1,7,19) 111.5692 -DE/DX = 0.0 ! ! A22 A(13,7,18) 112.2587 -DE/DX = 0.0 ! ! A23 A(13,7,19) 112.2717 -DE/DX = 0.0 ! ! A24 A(18,7,19) 104.0913 -DE/DX = 0.0 ! ! A25 A(2,8,13) 105.2566 -DE/DX = 0.0 ! ! A26 A(2,8,16) 111.5692 -DE/DX = 0.0 ! ! A27 A(2,8,17) 111.5769 -DE/DX = 0.0 ! ! A28 A(13,8,16) 112.2717 -DE/DX = 0.0 ! ! A29 A(13,8,17) 112.2587 -DE/DX = 0.0 ! ! A30 A(16,8,17) 104.0913 -DE/DX = 0.0 ! ! A31 A(7,13,8) 98.6392 -DE/DX = 0.0 ! ! A32 A(7,13,14) 109.364 -DE/DX = 0.0 ! ! A33 A(7,13,15) 109.3527 -DE/DX = 0.0 ! ! A34 A(8,13,14) 109.364 -DE/DX = 0.0 ! ! A35 A(8,13,15) 109.3527 -DE/DX = 0.0 ! ! A36 A(14,13,15) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0032 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9968 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0013 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9977 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0022 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 0.0014 -DE/DX = 0.0 ! ! D10 D(2,1,7,18) 122.0121 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -122.0206 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -180.0019 -DE/DX = 0.0 ! ! D13 D(6,1,7,18) -57.9912 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 57.976 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 180.0013 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -180.0023 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,8,13) -0.0014 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) 122.0206 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) -122.0121 -DE/DX = 0.0 ! ! D22 D(3,2,8,13) 180.0019 -DE/DX = 0.0 ! ! D23 D(3,2,8,16) -57.976 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) 57.9912 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9944 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0013 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0058 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.9955 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 180.0045 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.9987 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.9944 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0058 -DE/DX = 0.0 ! ! D37 D(1,7,13,8) -0.002 -DE/DX = 0.0 ! ! D38 D(1,7,13,14) -114.1365 -DE/DX = 0.0 ! ! D39 D(1,7,13,15) 114.1164 -DE/DX = 0.0 ! ! D40 D(18,7,13,8) -121.5701 -DE/DX = 0.0 ! ! D41 D(18,7,13,14) 124.2954 -DE/DX = 0.0 ! ! D42 D(18,7,13,15) -7.4517 -DE/DX = 0.0 ! ! D43 D(19,7,13,8) 121.5641 -DE/DX = 0.0 ! ! D44 D(19,7,13,14) 7.4295 -DE/DX = 0.0 ! ! D45 D(19,7,13,15) -124.3176 -DE/DX = 0.0 ! ! D46 D(2,8,13,7) 0.002 -DE/DX = 0.0 ! ! D47 D(2,8,13,14) 114.1365 -DE/DX = 0.0 ! ! D48 D(2,8,13,15) -114.1164 -DE/DX = 0.0 ! ! D49 D(16,8,13,7) -121.5641 -DE/DX = 0.0 ! ! D50 D(16,8,13,14) -7.4295 -DE/DX = 0.0 ! ! D51 D(16,8,13,15) 124.3176 -DE/DX = 0.0 ! ! D52 D(17,8,13,7) 121.5701 -DE/DX = 0.0 ! ! D53 D(17,8,13,14) -124.2954 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 18 15:55:55 2017.