Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8828. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exo .chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.08723 0.01558 0. C -3.3604 -0.54305 -0.12123 C -4.47994 0.28153 -0.32572 C -4.30592 1.67805 -0.38593 C -3.02499 2.23106 -0.26055 C -1.91655 1.40251 -0.07602 H -1.22363 -0.63043 0.15283 H -3.48371 -1.62295 -0.0651 H -2.89241 3.31154 -0.30507 H -0.92183 1.83508 0.0141 O -6.5034 2.15784 0.41799 S -7.17267 0.62163 0.31045 O -8.2426 0.62175 -0.69033 C -5.51171 2.56156 -0.53434 H -5.31916 3.61742 -0.256 H -5.93905 2.53003 -1.55505 C -5.82293 -0.31962 -0.51573 H -6.05492 -0.39256 -1.60183 H -5.87507 -1.36054 -0.14596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 estimate D2E/DX2 ! ! R2 R(1,6) 1.3995 estimate D2E/DX2 ! ! R3 R(1,7) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4054 estimate D2E/DX2 ! ! R5 R(2,8) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4086 estimate D2E/DX2 ! ! R7 R(3,17) 1.4836 estimate D2E/DX2 ! ! R8 R(4,5) 1.4008 estimate D2E/DX2 ! ! R9 R(4,14) 1.5022 estimate D2E/DX2 ! ! R10 R(5,6) 1.3961 estimate D2E/DX2 ! ! R11 R(5,9) 1.0895 estimate D2E/DX2 ! ! R12 R(6,10) 1.0884 estimate D2E/DX2 ! ! R13 R(11,12) 1.6791 estimate D2E/DX2 ! ! R14 R(11,14) 1.433 estimate D2E/DX2 ! ! R15 R(12,13) 1.465 estimate D2E/DX2 ! ! R16 R(12,17) 1.8413 estimate D2E/DX2 ! ! R17 R(14,15) 1.1088 estimate D2E/DX2 ! ! R18 R(14,16) 1.107 estimate D2E/DX2 ! ! R19 R(17,18) 1.113 estimate D2E/DX2 ! ! R20 R(17,19) 1.1059 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2139 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.8728 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.9132 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2987 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.7375 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.9619 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3076 estimate D2E/DX2 ! ! A8 A(2,3,17) 120.132 estimate D2E/DX2 ! ! A9 A(4,3,17) 120.5357 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0349 estimate D2E/DX2 ! ! A11 A(3,4,14) 119.2194 estimate D2E/DX2 ! ! A12 A(5,4,14) 120.7072 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2342 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.9419 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.8238 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9003 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.0545 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.0443 estimate D2E/DX2 ! ! A19 A(12,11,14) 119.4087 estimate D2E/DX2 ! ! A20 A(11,12,13) 109.5585 estimate D2E/DX2 ! ! A21 A(11,12,17) 101.7855 estimate D2E/DX2 ! ! A22 A(13,12,17) 103.2315 estimate D2E/DX2 ! ! A23 A(4,14,11) 108.9141 estimate D2E/DX2 ! ! A24 A(4,14,15) 113.3209 estimate D2E/DX2 ! ! A25 A(4,14,16) 112.5946 estimate D2E/DX2 ! ! A26 A(11,14,15) 102.8054 estimate D2E/DX2 ! ! A27 A(11,14,16) 109.731 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.0033 estimate D2E/DX2 ! ! A29 A(3,17,12) 113.5134 estimate D2E/DX2 ! ! A30 A(3,17,18) 109.8899 estimate D2E/DX2 ! ! A31 A(3,17,19) 112.4108 estimate D2E/DX2 ! ! A32 A(12,17,18) 108.5764 estimate D2E/DX2 ! ! A33 A(12,17,19) 107.2521 estimate D2E/DX2 ! ! A34 A(18,17,19) 104.7602 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2495 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.7441 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.661 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.1664 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.6324 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.7071 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.4571 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.2033 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.9886 estimate D2E/DX2 ! ! D10 D(1,2,3,17) 177.2154 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.518 estimate D2E/DX2 ! ! D12 D(8,2,3,17) -2.2781 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8546 estimate D2E/DX2 ! ! D14 D(2,3,4,14) -176.9067 estimate D2E/DX2 ! ! D15 D(17,3,4,5) -177.3419 estimate D2E/DX2 ! ! D16 D(17,3,4,14) 4.8968 estimate D2E/DX2 ! ! D17 D(2,3,17,12) 141.2294 estimate D2E/DX2 ! ! D18 D(2,3,17,18) -96.9765 estimate D2E/DX2 ! ! D19 D(2,3,17,19) 19.2724 estimate D2E/DX2 ! ! D20 D(4,3,17,12) -40.5889 estimate D2E/DX2 ! ! D21 D(4,3,17,18) 81.2051 estimate D2E/DX2 ! ! D22 D(4,3,17,19) -162.546 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0176 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.8604 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 177.7452 estimate D2E/DX2 ! ! D26 D(14,4,5,9) -2.1329 estimate D2E/DX2 ! ! D27 D(3,4,14,11) 48.0929 estimate D2E/DX2 ! ! D28 D(3,4,14,15) 161.8495 estimate D2E/DX2 ! ! D29 D(3,4,14,16) -73.8542 estimate D2E/DX2 ! ! D30 D(5,4,14,11) -129.653 estimate D2E/DX2 ! ! D31 D(5,4,14,15) -15.8964 estimate D2E/DX2 ! ! D32 D(5,4,14,16) 108.4 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.7646 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.5749 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.1136 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.5469 estimate D2E/DX2 ! ! D37 D(14,11,12,13) -82.0896 estimate D2E/DX2 ! ! D38 D(14,11,12,17) 26.7099 estimate D2E/DX2 ! ! D39 D(12,11,14,4) -63.2449 estimate D2E/DX2 ! ! D40 D(12,11,14,15) 176.2887 estimate D2E/DX2 ! ! D41 D(12,11,14,16) 60.4221 estimate D2E/DX2 ! ! D42 D(11,12,17,3) 23.8156 estimate D2E/DX2 ! ! D43 D(11,12,17,18) -98.7073 estimate D2E/DX2 ! ! D44 D(11,12,17,19) 148.5988 estimate D2E/DX2 ! ! D45 D(13,12,17,3) 137.4165 estimate D2E/DX2 ! ! D46 D(13,12,17,18) 14.8935 estimate D2E/DX2 ! ! D47 D(13,12,17,19) -97.8004 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.087227 0.015576 0.000000 2 6 0 -3.360404 -0.543046 -0.121234 3 6 0 -4.479940 0.281534 -0.325716 4 6 0 -4.305916 1.678051 -0.385925 5 6 0 -3.024993 2.231055 -0.260549 6 6 0 -1.916546 1.402510 -0.076023 7 1 0 -1.223629 -0.630431 0.152825 8 1 0 -3.483705 -1.622953 -0.065095 9 1 0 -2.892414 3.311544 -0.305066 10 1 0 -0.921830 1.835076 0.014103 11 8 0 -6.503404 2.157838 0.417992 12 16 0 -7.172669 0.621629 0.310447 13 8 0 -8.242604 0.621749 -0.690328 14 6 0 -5.511712 2.561556 -0.534338 15 1 0 -5.319163 3.617416 -0.256001 16 1 0 -5.939046 2.530026 -1.555045 17 6 0 -5.822934 -0.319619 -0.515729 18 1 0 -6.054919 -0.392565 -1.601831 19 1 0 -5.875070 -1.360542 -0.145956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395613 0.000000 3 C 2.429383 1.405385 0.000000 4 C 2.799168 2.428441 1.408605 0.000000 5 C 2.419843 2.797775 2.433465 1.400820 0.000000 6 C 1.399463 2.423212 2.808901 2.425088 1.396134 7 H 1.089258 2.156050 3.415295 3.888423 3.406449 8 H 2.153872 1.088372 2.165058 3.416956 3.886129 9 H 3.406581 3.887245 3.420764 2.161672 1.089502 10 H 2.160771 3.408874 3.897322 3.411263 2.157667 11 O 4.926116 4.178994 2.857976 2.388605 3.544732 12 S 5.130828 4.009511 2.787680 3.133566 4.485477 13 O 6.223557 5.051385 3.795567 4.087291 5.477047 14 C 4.300538 3.799649 2.511290 1.502182 2.523482 15 H 4.846050 4.600472 3.440533 2.191959 2.680529 16 H 4.855629 4.260162 2.948891 2.181700 3.202625 17 C 3.786006 2.503917 1.483618 2.511748 3.794671 18 H 4.298258 3.078185 2.136220 2.970672 4.226449 19 H 4.032711 2.644325 2.162201 3.428247 4.586463 6 7 8 9 10 6 C 0.000000 7 H 2.159943 0.000000 8 H 3.407276 2.478010 0.000000 9 H 2.156198 4.305075 4.975588 0.000000 10 H 1.088437 2.487780 4.304351 2.482947 0.000000 11 O 4.674809 5.976687 4.862750 3.859158 5.605468 12 S 5.327848 6.081412 4.334471 5.092650 6.374422 13 O 6.403590 7.179476 5.298747 6.000663 7.454000 14 C 3.805083 5.389678 4.673662 2.734185 4.679271 15 H 4.063989 5.914790 5.555791 2.446441 4.752497 16 H 4.431626 5.927939 5.049345 3.384551 5.302607 17 C 4.291729 4.658023 2.715464 4.670939 5.379986 18 H 4.761986 5.145557 3.238295 5.040185 5.824279 19 H 4.827966 4.717863 2.407078 5.545263 5.896794 11 12 13 14 15 11 O 0.000000 12 S 1.679113 0.000000 13 O 2.571529 1.465030 0.000000 14 C 1.432960 2.689936 3.353350 0.000000 15 H 1.996763 3.568065 4.208226 1.108777 0.000000 16 H 2.085641 2.940045 3.113782 1.107001 1.803937 17 C 2.733618 1.841277 2.602203 2.897995 3.977623 18 H 3.284110 2.436137 2.577913 3.187702 4.293314 19 H 3.618265 2.412689 3.135448 3.957995 5.010111 16 17 18 19 16 H 0.000000 17 C 3.035480 0.000000 18 H 2.925261 1.112994 0.000000 19 H 4.138375 1.105880 1.757526 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997984 -0.931197 -0.162394 2 6 0 -1.724807 -1.489819 -0.041160 3 6 0 -0.605271 -0.665239 0.163322 4 6 0 -0.779295 0.731278 0.223531 5 6 0 -2.060218 1.284282 0.098155 6 6 0 -3.168665 0.455737 -0.086371 7 1 0 -3.861582 -1.577204 -0.315219 8 1 0 -1.601506 -2.569726 -0.097299 9 1 0 -2.192797 2.364771 0.142672 10 1 0 -4.163381 0.888303 -0.176497 11 8 0 1.418193 1.211065 -0.580386 12 16 0 2.087458 -0.325144 -0.472841 13 8 0 3.157393 -0.325024 0.527934 14 6 0 0.426501 1.614783 0.371944 15 1 0 0.233952 2.670643 0.093607 16 1 0 0.853835 1.583253 1.392651 17 6 0 0.737723 -1.266392 0.353335 18 1 0 0.969708 -1.339338 1.439437 19 1 0 0.789859 -2.307315 -0.016438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254586 0.6885976 0.5673417 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1029338587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677151795E-01 A.U. after 22 cycles NFock= 21 Conv=0.35D-08 -V/T= 0.9977 ********************************************************************** 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 -- -1.16074 -1.11125 -1.07095 -1.00380 -0.98289 Alpha occ. eigenvalues -- -0.91674 -0.87002 -0.80692 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45464 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39931 -0.36566 -0.35815 -0.32691 Alpha virt. eigenvalues -- -0.00417 -0.00128 0.01079 0.03008 0.04476 Alpha virt. eigenvalues -- 0.08388 0.11184 0.12387 0.13384 0.15741 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17634 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19570 0.19952 0.20469 0.20769 Alpha virt. eigenvalues -- 0.20973 0.21366 0.21552 0.21824 0.22187 Alpha virt. eigenvalues -- 0.22961 0.23363 0.26549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111149 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904264 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100433 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125109 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166732 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854123 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846403 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851099 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849138 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.558817 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779651 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.703677 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020746 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845398 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861563 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611970 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790809 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.811344 Mulliken charges: 1 1 C -0.111149 2 C -0.207576 3 C 0.095736 4 C -0.100433 5 C -0.125109 6 C -0.166732 7 H 0.145877 8 H 0.153597 9 H 0.148901 10 H 0.150862 11 O -0.558817 12 S 1.220349 13 O -0.703677 14 C -0.020746 15 H 0.154602 16 H 0.138437 17 C -0.611970 18 H 0.209191 19 H 0.188656 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034728 2 C -0.053979 3 C 0.095736 4 C -0.100433 5 C 0.023792 6 C -0.015870 11 O -0.558817 12 S 1.220349 13 O -0.703677 14 C 0.272293 17 C -0.214123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9715 Y= -0.9217 Z= -0.8325 Tot= 4.1612 N-N= 3.411029338587D+02 E-N=-6.104236384053D+02 KE=-3.436840525148D+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 -0.000020909 -0.000024008 0.000000299 2 6 0.000028365 -0.000008361 -0.000002751 3 6 -0.000036505 0.000032843 -0.000019097 4 6 0.000062178 -0.000035589 -0.000004316 5 6 0.000012815 -0.000002325 0.000000386 6 6 -0.000007097 0.000022658 -0.000001388 7 1 0.000003661 0.000002293 0.000001389 8 1 -0.000003031 0.000002022 0.000000345 9 1 -0.000004468 0.000000119 0.000004486 10 1 0.000001850 -0.000002662 0.000001621 11 8 0.000044353 0.000010856 -0.000067471 12 16 -0.000078874 0.000018037 0.000004478 13 8 0.000025347 0.000011742 0.000032377 14 6 -0.000106055 -0.000001346 0.000107324 15 1 0.000006761 0.000004604 -0.000027867 16 1 0.000012089 -0.000003846 -0.000008680 17 6 0.000053106 -0.000004750 -0.000035515 18 1 0.000002580 -0.000016698 0.000015698 19 1 0.000003834 -0.000005589 -0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107324 RMS 0.000030839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067573 RMS 0.000013585 Search for a local minimum. Step number 1 out of a maximum of 111 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 --- 0.00759 0.01292 0.01451 0.01658 0.02071 Eigenvalues --- 0.02087 0.02104 0.02115 0.02117 0.02121 Eigenvalues --- 0.02129 0.04192 0.06391 0.06634 0.06839 Eigenvalues --- 0.07368 0.10185 0.11234 0.11493 0.11784 Eigenvalues --- 0.14899 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.19200 0.21999 0.22230 0.22755 0.23287 Eigenvalues --- 0.23885 0.24635 0.31334 0.32285 0.32730 Eigenvalues --- 0.32920 0.32965 0.33040 0.34870 0.34899 Eigenvalues --- 0.34994 0.35001 0.36782 0.38948 0.40366 Eigenvalues --- 0.41502 0.44324 0.45293 0.45845 0.46181 Eigenvalues --- 0.89530 RFO step: Lambda=-1.07952868D-07 EMin= 7.59284335D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023603 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63733 -0.00001 0.00000 -0.00003 -0.00003 2.63730 R2 2.64460 0.00002 0.00000 0.00004 0.00004 2.64464 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R4 2.65579 0.00002 0.00000 0.00003 0.00003 2.65583 R5 2.05673 0.00000 0.00000 0.00000 0.00000 2.05672 R6 2.66188 -0.00002 0.00000 -0.00005 -0.00005 2.66183 R7 2.80363 -0.00001 0.00000 -0.00002 -0.00002 2.80361 R8 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R9 2.83871 0.00005 0.00000 0.00013 0.00013 2.83884 R10 2.63831 -0.00001 0.00000 -0.00002 -0.00002 2.63829 R11 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 3.17306 0.00000 0.00000 -0.00001 -0.00001 3.17306 R14 2.70790 -0.00007 0.00000 -0.00018 -0.00018 2.70772 R15 2.76850 -0.00004 0.00000 -0.00005 -0.00005 2.76846 R16 3.47951 0.00006 0.00000 0.00029 0.00029 3.47979 R17 2.09529 0.00000 0.00000 0.00000 0.00000 2.09528 R18 2.09193 0.00000 0.00000 0.00001 0.00001 2.09194 R19 2.10325 -0.00001 0.00000 -0.00005 -0.00005 2.10321 R20 2.08981 0.00000 0.00000 0.00001 0.00001 2.08982 A1 2.09813 0.00000 0.00000 0.00001 0.00001 2.09814 A2 2.09218 0.00000 0.00000 0.00002 0.00002 2.09220 A3 2.09288 0.00000 0.00000 -0.00003 -0.00003 2.09285 A4 2.09961 0.00000 0.00000 0.00000 0.00000 2.09960 A5 2.08981 0.00000 0.00000 0.00002 0.00002 2.08984 A6 2.09373 0.00000 0.00000 -0.00002 -0.00002 2.09371 A7 2.08231 0.00000 0.00000 -0.00002 -0.00002 2.08229 A8 2.09670 -0.00001 0.00000 -0.00005 -0.00005 2.09665 A9 2.10375 0.00002 0.00000 0.00007 0.00007 2.10382 A10 2.09500 0.00001 0.00000 0.00005 0.00005 2.09505 A11 2.08077 -0.00002 0.00000 -0.00011 -0.00011 2.08067 A12 2.10674 0.00001 0.00000 0.00006 0.00006 2.10680 A13 2.09848 0.00000 0.00000 -0.00002 -0.00002 2.09846 A14 2.09338 0.00000 0.00000 -0.00001 -0.00001 2.09337 A15 2.09132 0.00001 0.00000 0.00004 0.00004 2.09136 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09535 0.00000 0.00000 -0.00002 -0.00002 2.09533 A18 2.09517 0.00000 0.00000 0.00002 0.00002 2.09519 A19 2.08407 0.00002 0.00000 0.00004 0.00004 2.08412 A20 1.91216 -0.00001 0.00000 -0.00008 -0.00008 1.91208 A21 1.77649 -0.00002 0.00000 -0.00005 -0.00005 1.77644 A22 1.80173 0.00002 0.00000 0.00009 0.00009 1.80182 A23 1.90091 0.00002 0.00000 0.00010 0.00010 1.90101 A24 1.97782 0.00000 0.00000 0.00003 0.00003 1.97785 A25 1.96515 -0.00002 0.00000 -0.00023 -0.00023 1.96492 A26 1.79429 0.00001 0.00000 0.00024 0.00024 1.79453 A27 1.91517 0.00001 0.00000 0.00002 0.00002 1.91519 A28 1.90247 0.00000 0.00000 -0.00013 -0.00013 1.90234 A29 1.98118 0.00000 0.00000 0.00003 0.00003 1.98121 A30 1.91794 0.00001 0.00000 0.00010 0.00010 1.91804 A31 1.96194 -0.00001 0.00000 -0.00010 -0.00010 1.96184 A32 1.89502 0.00000 0.00000 0.00009 0.00009 1.89511 A33 1.87190 0.00001 0.00000 -0.00002 -0.00002 1.87189 A34 1.82841 -0.00001 0.00000 -0.00011 -0.00011 1.82830 D1 0.00435 0.00000 0.00000 -0.00002 -0.00002 0.00433 D2 3.13713 0.00000 0.00000 0.00013 0.00013 3.13726 D3 -3.13568 0.00000 0.00000 -0.00010 -0.00010 -3.13578 D4 -0.00290 0.00000 0.00000 0.00005 0.00005 -0.00285 D5 0.01104 0.00000 0.00000 -0.00005 -0.00005 0.01099 D6 -3.13648 0.00000 0.00000 -0.00008 -0.00008 -3.13656 D7 -3.13212 0.00000 0.00000 0.00003 0.00003 -3.13208 D8 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D9 -0.01725 0.00000 0.00000 0.00009 0.00009 -0.01717 D10 3.09299 0.00000 0.00000 0.00035 0.00035 3.09334 D11 3.13318 0.00000 0.00000 -0.00007 -0.00007 3.13311 D12 -0.03976 0.00000 0.00000 0.00019 0.00019 -0.03957 D13 0.01492 0.00000 0.00000 -0.00008 -0.00008 0.01484 D14 -3.08760 0.00000 0.00000 -0.00007 -0.00007 -3.08768 D15 -3.09520 0.00000 0.00000 -0.00034 -0.00034 -3.09554 D16 0.08546 0.00000 0.00000 -0.00034 -0.00034 0.08513 D17 2.46492 0.00000 0.00000 -0.00003 -0.00003 2.46489 D18 -1.69256 0.00001 0.00000 0.00018 0.00018 -1.69238 D19 0.33637 0.00000 0.00000 0.00005 0.00005 0.33641 D20 -0.70841 0.00001 0.00000 0.00024 0.00024 -0.70817 D21 1.41730 0.00001 0.00000 0.00044 0.00044 1.41774 D22 -2.83696 0.00000 0.00000 0.00031 0.00031 -2.83665 D23 0.00031 0.00000 0.00000 0.00001 0.00001 0.00032 D24 -3.13916 0.00000 0.00000 0.00015 0.00015 -3.13901 D25 3.10224 0.00000 0.00000 0.00000 0.00000 3.10224 D26 -0.03723 0.00000 0.00000 0.00014 0.00014 -0.03709 D27 0.83938 0.00000 0.00000 0.00024 0.00024 0.83962 D28 2.82481 0.00002 0.00000 0.00062 0.00062 2.82542 D29 -1.28900 -0.00001 0.00000 0.00029 0.00029 -1.28871 D30 -2.26287 0.00000 0.00000 0.00025 0.00025 -2.26262 D31 -0.27744 0.00002 0.00000 0.00062 0.00062 -0.27682 D32 1.89194 0.00000 0.00000 0.00030 0.00030 1.89223 D33 -0.01335 0.00000 0.00000 0.00005 0.00005 -0.01329 D34 3.13417 0.00000 0.00000 0.00008 0.00008 3.13426 D35 3.12612 0.00000 0.00000 -0.00009 -0.00009 3.12604 D36 -0.00954 0.00000 0.00000 -0.00005 -0.00005 -0.00960 D37 -1.43273 -0.00001 0.00000 -0.00024 -0.00024 -1.43297 D38 0.46617 -0.00001 0.00000 -0.00019 -0.00019 0.46599 D39 -1.10383 0.00000 0.00000 0.00004 0.00004 -1.10379 D40 3.07682 -0.00001 0.00000 -0.00017 -0.00017 3.07665 D41 1.05456 -0.00001 0.00000 -0.00016 -0.00016 1.05441 D42 0.41566 0.00001 0.00000 0.00004 0.00004 0.41570 D43 -1.72277 0.00000 0.00000 -0.00017 -0.00017 -1.72293 D44 2.59354 0.00000 0.00000 -0.00008 -0.00008 2.59346 D45 2.39837 0.00000 0.00000 -0.00003 -0.00003 2.39834 D46 0.25994 -0.00001 0.00000 -0.00024 -0.00024 0.25970 D47 -1.70694 0.00000 0.00000 -0.00015 -0.00015 -1.70709 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001002 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-5.397806D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,14) 1.5022 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6791 -DE/DX = 0.0 ! ! R14 R(11,14) 1.433 -DE/DX = -0.0001 ! ! R15 R(12,13) 1.465 -DE/DX = 0.0 ! ! R16 R(12,17) 1.8413 -DE/DX = 0.0001 ! ! R17 R(14,15) 1.1088 -DE/DX = 0.0 ! ! R18 R(14,16) 1.107 -DE/DX = 0.0 ! ! R19 R(17,18) 1.113 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1059 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2139 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8728 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9132 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2987 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7375 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9619 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3076 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.132 -DE/DX = 0.0 ! ! A9 A(4,3,17) 120.5357 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0349 -DE/DX = 0.0 ! ! A11 A(3,4,14) 119.2194 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.7072 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2342 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9419 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.8238 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9003 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0545 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0443 -DE/DX = 0.0 ! ! A19 A(12,11,14) 119.4087 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.5585 -DE/DX = 0.0 ! ! A21 A(11,12,17) 101.7855 -DE/DX = 0.0 ! ! A22 A(13,12,17) 103.2315 -DE/DX = 0.0 ! ! A23 A(4,14,11) 108.9141 -DE/DX = 0.0 ! ! A24 A(4,14,15) 113.3209 -DE/DX = 0.0 ! ! A25 A(4,14,16) 112.5946 -DE/DX = 0.0 ! ! A26 A(11,14,15) 102.8054 -DE/DX = 0.0 ! ! A27 A(11,14,16) 109.731 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.0033 -DE/DX = 0.0 ! ! A29 A(3,17,12) 113.5134 -DE/DX = 0.0 ! ! A30 A(3,17,18) 109.8899 -DE/DX = 0.0 ! ! A31 A(3,17,19) 112.4108 -DE/DX = 0.0 ! ! A32 A(12,17,18) 108.5764 -DE/DX = 0.0 ! ! A33 A(12,17,19) 107.2521 -DE/DX = 0.0 ! ! A34 A(18,17,19) 104.7602 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2495 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.7441 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.661 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1664 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6324 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7071 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.4571 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2033 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9886 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 177.2154 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.518 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -2.2781 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8546 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -176.9067 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -177.3419 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 4.8968 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 141.2294 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -96.9765 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 19.2724 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -40.5889 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 81.2051 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -162.546 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0176 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.8604 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 177.7452 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -2.1329 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) 48.0929 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 161.8495 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -73.8542 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) -129.653 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -15.8964 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 108.4 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7646 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.5749 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.1136 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.5469 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) -82.0896 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) 26.7099 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) -63.2449 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) 176.2887 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) 60.4221 -DE/DX = 0.0 ! ! D42 D(11,12,17,3) 23.8156 -DE/DX = 0.0 ! ! D43 D(11,12,17,18) -98.7073 -DE/DX = 0.0 ! ! D44 D(11,12,17,19) 148.5988 -DE/DX = 0.0 ! ! D45 D(13,12,17,3) 137.4165 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 14.8935 -DE/DX = 0.0 ! ! D47 D(13,12,17,19) -97.8004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.087227 0.015576 0.000000 2 6 0 -3.360404 -0.543046 -0.121234 3 6 0 -4.479940 0.281534 -0.325716 4 6 0 -4.305916 1.678051 -0.385925 5 6 0 -3.024993 2.231055 -0.260549 6 6 0 -1.916546 1.402510 -0.076023 7 1 0 -1.223629 -0.630431 0.152825 8 1 0 -3.483705 -1.622953 -0.065095 9 1 0 -2.892414 3.311544 -0.305066 10 1 0 -0.921830 1.835076 0.014103 11 8 0 -6.503404 2.157838 0.417992 12 16 0 -7.172669 0.621629 0.310447 13 8 0 -8.242604 0.621749 -0.690328 14 6 0 -5.511712 2.561556 -0.534338 15 1 0 -5.319163 3.617416 -0.256001 16 1 0 -5.939046 2.530026 -1.555045 17 6 0 -5.822934 -0.319619 -0.515729 18 1 0 -6.054919 -0.392565 -1.601831 19 1 0 -5.875070 -1.360542 -0.145956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395613 0.000000 3 C 2.429383 1.405385 0.000000 4 C 2.799168 2.428441 1.408605 0.000000 5 C 2.419843 2.797775 2.433465 1.400820 0.000000 6 C 1.399463 2.423212 2.808901 2.425088 1.396134 7 H 1.089258 2.156050 3.415295 3.888423 3.406449 8 H 2.153872 1.088372 2.165058 3.416956 3.886129 9 H 3.406581 3.887245 3.420764 2.161672 1.089502 10 H 2.160771 3.408874 3.897322 3.411263 2.157667 11 O 4.926116 4.178994 2.857976 2.388605 3.544732 12 S 5.130828 4.009511 2.787680 3.133566 4.485477 13 O 6.223557 5.051385 3.795567 4.087291 5.477047 14 C 4.300538 3.799649 2.511290 1.502182 2.523482 15 H 4.846050 4.600472 3.440533 2.191959 2.680529 16 H 4.855629 4.260162 2.948891 2.181700 3.202625 17 C 3.786006 2.503917 1.483618 2.511748 3.794671 18 H 4.298258 3.078185 2.136220 2.970672 4.226449 19 H 4.032711 2.644325 2.162201 3.428247 4.586463 6 7 8 9 10 6 C 0.000000 7 H 2.159943 0.000000 8 H 3.407276 2.478010 0.000000 9 H 2.156198 4.305075 4.975588 0.000000 10 H 1.088437 2.487780 4.304351 2.482947 0.000000 11 O 4.674809 5.976687 4.862750 3.859158 5.605468 12 S 5.327848 6.081412 4.334471 5.092650 6.374422 13 O 6.403590 7.179476 5.298747 6.000663 7.454000 14 C 3.805083 5.389678 4.673662 2.734185 4.679271 15 H 4.063989 5.914790 5.555791 2.446441 4.752497 16 H 4.431626 5.927939 5.049345 3.384551 5.302607 17 C 4.291729 4.658023 2.715464 4.670939 5.379986 18 H 4.761986 5.145557 3.238295 5.040185 5.824279 19 H 4.827966 4.717863 2.407078 5.545263 5.896794 11 12 13 14 15 11 O 0.000000 12 S 1.679113 0.000000 13 O 2.571529 1.465030 0.000000 14 C 1.432960 2.689936 3.353350 0.000000 15 H 1.996763 3.568065 4.208226 1.108777 0.000000 16 H 2.085641 2.940045 3.113782 1.107001 1.803937 17 C 2.733618 1.841277 2.602203 2.897995 3.977623 18 H 3.284110 2.436137 2.577913 3.187702 4.293314 19 H 3.618265 2.412689 3.135448 3.957995 5.010111 16 17 18 19 16 H 0.000000 17 C 3.035480 0.000000 18 H 2.925261 1.112994 0.000000 19 H 4.138375 1.105880 1.757526 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997984 -0.931197 -0.162394 2 6 0 -1.724807 -1.489819 -0.041160 3 6 0 -0.605271 -0.665239 0.163322 4 6 0 -0.779295 0.731278 0.223531 5 6 0 -2.060218 1.284282 0.098155 6 6 0 -3.168665 0.455737 -0.086371 7 1 0 -3.861582 -1.577204 -0.315219 8 1 0 -1.601506 -2.569726 -0.097299 9 1 0 -2.192797 2.364771 0.142672 10 1 0 -4.163381 0.888303 -0.176497 11 8 0 1.418193 1.211065 -0.580386 12 16 0 2.087458 -0.325144 -0.472841 13 8 0 3.157393 -0.325024 0.527934 14 6 0 0.426501 1.614783 0.371944 15 1 0 0.233952 2.670643 0.093607 16 1 0 0.853835 1.583253 1.392651 17 6 0 0.737723 -1.266392 0.353335 18 1 0 0.969708 -1.339338 1.439437 19 1 0 0.789859 -2.307315 -0.016438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254586 0.6885976 0.5673417 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RPM6|ZDO|C8H8O2S1|YF2715|15-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.08722739,0.01557632,0.|C,-3.36040439,-0.543045 68,-0.121234|C,-4.47994039,0.28153432,-0.325716|C,-4.30591639,1.678051 32,-0.385925|C,-3.02499339,2.23105532,-0.260549|C,-1.91654639,1.402510 32,-0.076023|H,-1.22362939,-0.63043068,0.152825|H,-3.48370539,-1.62295 268,-0.065095|H,-2.89241439,3.31154432,-0.305066|H,-0.92183039,1.83507 632,0.014103|O,-6.50340439,2.15783832,0.417992|S,-7.17266939,0.6216293 2,0.310447|O,-8.24260439,0.62174932,-0.690328|C,-5.51171239,2.56155632 ,-0.534338|H,-5.31916339,3.61741632,-0.256001|H,-5.93904639,2.53002632 ,-1.555045|C,-5.82293439,-0.31961868,-0.515729|H,-6.05491939,-0.392564 68,-1.601831|H,-5.87507039,-1.36054168,-0.145956||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.0789677|RMSD=3.486e-009|RMSF=3.084e-005|Dipole=1. 5625253,-0.3626191,0.3275477|PG=C01 [X(C8H8O2S1)]||@ CURIOUSER AND CURIOUSER -- ALICE, IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 20:29:16 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.08722739,0.01557632,0. C,0,-3.36040439,-0.54304568,-0.121234 C,0,-4.47994039,0.28153432,-0.325716 C,0,-4.30591639,1.67805132,-0.385925 C,0,-3.02499339,2.23105532,-0.260549 C,0,-1.91654639,1.40251032,-0.076023 H,0,-1.22362939,-0.63043068,0.152825 H,0,-3.48370539,-1.62295268,-0.065095 H,0,-2.89241439,3.31154432,-0.305066 H,0,-0.92183039,1.83507632,0.014103 O,0,-6.50340439,2.15783832,0.417992 S,0,-7.17266939,0.62162932,0.310447 O,0,-8.24260439,0.62174932,-0.690328 C,0,-5.51171239,2.56155632,-0.534338 H,0,-5.31916339,3.61741632,-0.256001 H,0,-5.93904639,2.53002632,-1.555045 C,0,-5.82293439,-0.31961868,-0.515729 H,0,-6.05491939,-0.39256468,-1.601831 H,0,-5.87507039,-1.36054168,-0.145956 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.5022 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6791 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.433 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.465 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.8413 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1088 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.107 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.113 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1059 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2139 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8728 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.9132 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2987 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7375 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.9619 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3076 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.132 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 120.5357 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0349 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 119.2194 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.7072 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2342 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9419 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.8238 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9003 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0545 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.0443 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 119.4087 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 109.5585 calculate D2E/DX2 analytically ! ! A21 A(11,12,17) 101.7855 calculate D2E/DX2 analytically ! ! A22 A(13,12,17) 103.2315 calculate D2E/DX2 analytically ! ! A23 A(4,14,11) 108.9141 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 113.3209 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 112.5946 calculate D2E/DX2 analytically ! ! A26 A(11,14,15) 102.8054 calculate D2E/DX2 analytically ! ! A27 A(11,14,16) 109.731 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.0033 calculate D2E/DX2 analytically ! ! A29 A(3,17,12) 113.5134 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 109.8899 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 112.4108 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 108.5764 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 107.2521 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 104.7602 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2495 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.7441 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.661 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.1664 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6324 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7071 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.4571 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.2033 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9886 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 177.2154 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.518 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -2.2781 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8546 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -176.9067 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -177.3419 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) 4.8968 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) 141.2294 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) -96.9765 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) 19.2724 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) -40.5889 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 81.2051 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -162.546 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0176 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.8604 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 177.7452 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -2.1329 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,11) 48.0929 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) 161.8495 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -73.8542 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,11) -129.653 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -15.8964 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 108.4 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7646 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.5749 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.1136 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.5469 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,13) -82.0896 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,17) 26.7099 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,4) -63.2449 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) 176.2887 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,16) 60.4221 calculate D2E/DX2 analytically ! ! D42 D(11,12,17,3) 23.8156 calculate D2E/DX2 analytically ! ! D43 D(11,12,17,18) -98.7073 calculate D2E/DX2 analytically ! ! D44 D(11,12,17,19) 148.5988 calculate D2E/DX2 analytically ! ! D45 D(13,12,17,3) 137.4165 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,18) 14.8935 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,19) -97.8004 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 -2.087227 0.015576 0.000000 2 6 0 -3.360404 -0.543046 -0.121234 3 6 0 -4.479940 0.281534 -0.325716 4 6 0 -4.305916 1.678051 -0.385925 5 6 0 -3.024993 2.231055 -0.260549 6 6 0 -1.916546 1.402510 -0.076023 7 1 0 -1.223629 -0.630431 0.152825 8 1 0 -3.483705 -1.622953 -0.065095 9 1 0 -2.892414 3.311544 -0.305066 10 1 0 -0.921830 1.835076 0.014103 11 8 0 -6.503404 2.157838 0.417992 12 16 0 -7.172669 0.621629 0.310447 13 8 0 -8.242604 0.621749 -0.690328 14 6 0 -5.511712 2.561556 -0.534338 15 1 0 -5.319163 3.617416 -0.256001 16 1 0 -5.939046 2.530026 -1.555045 17 6 0 -5.822934 -0.319619 -0.515729 18 1 0 -6.054919 -0.392565 -1.601831 19 1 0 -5.875070 -1.360542 -0.145956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395613 0.000000 3 C 2.429383 1.405385 0.000000 4 C 2.799168 2.428441 1.408605 0.000000 5 C 2.419843 2.797775 2.433465 1.400820 0.000000 6 C 1.399463 2.423212 2.808901 2.425088 1.396134 7 H 1.089258 2.156050 3.415295 3.888423 3.406449 8 H 2.153872 1.088372 2.165058 3.416956 3.886129 9 H 3.406581 3.887245 3.420764 2.161672 1.089502 10 H 2.160771 3.408874 3.897322 3.411263 2.157667 11 O 4.926116 4.178994 2.857976 2.388605 3.544732 12 S 5.130828 4.009511 2.787680 3.133566 4.485477 13 O 6.223557 5.051385 3.795567 4.087291 5.477047 14 C 4.300538 3.799649 2.511290 1.502182 2.523482 15 H 4.846050 4.600472 3.440533 2.191959 2.680529 16 H 4.855629 4.260162 2.948891 2.181700 3.202625 17 C 3.786006 2.503917 1.483618 2.511748 3.794671 18 H 4.298258 3.078185 2.136220 2.970672 4.226449 19 H 4.032711 2.644325 2.162201 3.428247 4.586463 6 7 8 9 10 6 C 0.000000 7 H 2.159943 0.000000 8 H 3.407276 2.478010 0.000000 9 H 2.156198 4.305075 4.975588 0.000000 10 H 1.088437 2.487780 4.304351 2.482947 0.000000 11 O 4.674809 5.976687 4.862750 3.859158 5.605468 12 S 5.327848 6.081412 4.334471 5.092650 6.374422 13 O 6.403590 7.179476 5.298747 6.000663 7.454000 14 C 3.805083 5.389678 4.673662 2.734185 4.679271 15 H 4.063989 5.914790 5.555791 2.446441 4.752497 16 H 4.431626 5.927939 5.049345 3.384551 5.302607 17 C 4.291729 4.658023 2.715464 4.670939 5.379986 18 H 4.761986 5.145557 3.238295 5.040185 5.824279 19 H 4.827966 4.717863 2.407078 5.545263 5.896794 11 12 13 14 15 11 O 0.000000 12 S 1.679113 0.000000 13 O 2.571529 1.465030 0.000000 14 C 1.432960 2.689936 3.353350 0.000000 15 H 1.996763 3.568065 4.208226 1.108777 0.000000 16 H 2.085641 2.940045 3.113782 1.107001 1.803937 17 C 2.733618 1.841277 2.602203 2.897995 3.977623 18 H 3.284110 2.436137 2.577913 3.187702 4.293314 19 H 3.618265 2.412689 3.135448 3.957995 5.010111 16 17 18 19 16 H 0.000000 17 C 3.035480 0.000000 18 H 2.925261 1.112994 0.000000 19 H 4.138375 1.105880 1.757526 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997984 -0.931197 -0.162394 2 6 0 -1.724807 -1.489819 -0.041160 3 6 0 -0.605271 -0.665239 0.163322 4 6 0 -0.779295 0.731278 0.223531 5 6 0 -2.060218 1.284282 0.098155 6 6 0 -3.168665 0.455737 -0.086371 7 1 0 -3.861582 -1.577204 -0.315219 8 1 0 -1.601506 -2.569726 -0.097299 9 1 0 -2.192797 2.364771 0.142672 10 1 0 -4.163381 0.888303 -0.176497 11 8 0 1.418193 1.211065 -0.580386 12 16 0 2.087458 -0.325144 -0.472841 13 8 0 3.157393 -0.325024 0.527934 14 6 0 0.426501 1.614783 0.371944 15 1 0 0.233952 2.670643 0.093607 16 1 0 0.853835 1.583253 1.392651 17 6 0 0.737723 -1.266392 0.353335 18 1 0 0.969708 -1.339338 1.439437 19 1 0 0.789859 -2.307315 -0.016438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254586 0.6885976 0.5673417 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1029338587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677151752E-01 A.U. after 2 cycles NFock= 1 Conv=0.53D-09 -V/T= 0.9977 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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.67D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16074 -1.11125 -1.07095 -1.00380 -0.98289 Alpha occ. eigenvalues -- -0.91674 -0.87002 -0.80692 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45464 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39931 -0.36566 -0.35815 -0.32691 Alpha virt. eigenvalues -- -0.00417 -0.00128 0.01079 0.03008 0.04476 Alpha virt. eigenvalues -- 0.08388 0.11184 0.12387 0.13384 0.15741 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17634 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19570 0.19952 0.20469 0.20769 Alpha virt. eigenvalues -- 0.20973 0.21366 0.21552 0.21824 0.22187 Alpha virt. eigenvalues -- 0.22961 0.23363 0.26549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111149 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904264 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100433 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125109 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166732 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854123 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846403 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851099 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849138 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.558817 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779651 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.703677 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020746 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845398 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861563 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611970 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790809 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.811344 Mulliken charges: 1 1 C -0.111149 2 C -0.207576 3 C 0.095736 4 C -0.100433 5 C -0.125109 6 C -0.166732 7 H 0.145877 8 H 0.153597 9 H 0.148901 10 H 0.150862 11 O -0.558817 12 S 1.220349 13 O -0.703677 14 C -0.020746 15 H 0.154602 16 H 0.138437 17 C -0.611970 18 H 0.209191 19 H 0.188656 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034728 2 C -0.053979 3 C 0.095736 4 C -0.100433 5 C 0.023792 6 C -0.015870 11 O -0.558817 12 S 1.220349 13 O -0.703677 14 C 0.272293 17 C -0.214123 APT charges: 1 1 C -0.104341 2 C -0.271645 3 C 0.210394 4 C -0.145975 5 C -0.105671 6 C -0.263752 7 H 0.181981 8 H 0.180927 9 H 0.173430 10 H 0.194151 11 O -0.760368 12 S 1.587645 13 O -0.817190 14 C 0.101498 15 H 0.129612 16 H 0.108438 17 C -0.821077 18 H 0.207815 19 H 0.214105 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077640 2 C -0.090717 3 C 0.210394 4 C -0.145975 5 C 0.067759 6 C -0.069601 11 O -0.760368 12 S 1.587645 13 O -0.817190 14 C 0.339548 17 C -0.399158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9715 Y= -0.9217 Z= -0.8325 Tot= 4.1612 N-N= 3.411029338587D+02 E-N=-6.104236384147D+02 KE=-3.436840525208D+01 Exact polarizability: 142.004 -3.483 102.850 8.202 -0.295 38.579 Approx polarizability: 106.380 -5.825 95.489 10.282 -0.269 30.860 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 --- -1.4073 -0.7340 -0.0483 0.4860 0.7264 2.5536 Low frequencies --- 46.1355 115.7567 147.1519 Diagonal vibrational polarizability: 36.8194989 35.3852139 54.1541279 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 -- 46.1353 115.7567 147.1519 Red. masses -- 5.4242 4.9198 3.6146 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5076 3.4642 5.3472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.11 -0.06 -0.05 0.21 0.00 0.04 0.03 2 6 -0.03 0.01 -0.05 -0.04 -0.02 0.16 -0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 -0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 0.02 -0.02 -0.06 -0.02 0.00 -0.14 0.04 -0.05 0.08 5 6 0.01 0.00 0.10 -0.02 -0.01 -0.20 0.09 0.01 -0.10 6 6 -0.02 0.02 0.19 -0.04 -0.03 -0.03 0.07 0.06 -0.17 7 1 -0.06 0.04 0.17 -0.08 -0.07 0.42 -0.03 0.07 0.05 8 1 -0.05 0.01 -0.12 -0.05 -0.03 0.31 -0.10 -0.03 0.28 9 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 0.02 -0.19 10 1 -0.02 0.04 0.32 -0.04 -0.04 -0.06 0.11 0.11 -0.36 11 8 0.01 -0.05 -0.15 0.13 0.12 0.19 -0.08 -0.01 -0.04 12 16 0.09 0.01 0.04 0.04 0.08 -0.01 -0.02 0.02 -0.05 13 8 -0.14 0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 0.02 14 6 0.02 -0.01 -0.14 -0.06 0.03 0.01 0.07 -0.10 0.16 15 1 0.01 -0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 0.39 16 1 0.05 0.05 -0.15 -0.23 0.03 0.08 0.17 -0.32 0.11 17 6 -0.01 -0.09 -0.25 -0.01 -0.01 -0.18 0.01 -0.09 -0.09 18 1 -0.06 -0.34 -0.25 0.00 -0.20 -0.19 0.10 -0.26 -0.12 19 1 -0.05 -0.01 -0.49 -0.02 0.05 -0.36 -0.03 -0.03 -0.27 4 5 6 A A A Frequencies -- 236.7532 270.8561 296.5798 Red. masses -- 3.8934 4.8937 5.1609 Frc consts -- 0.1286 0.2115 0.2675 IR Inten -- 13.4507 3.2018 19.9408 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.12 -0.09 0.06 -0.08 0.01 0.02 -0.05 2 6 0.07 0.00 0.13 -0.12 0.03 0.10 -0.02 -0.04 0.01 3 6 0.04 0.05 0.15 -0.05 -0.03 0.05 0.02 -0.09 0.02 4 6 0.02 0.04 0.14 -0.08 -0.03 0.06 0.11 -0.08 -0.03 5 6 -0.01 -0.01 0.13 -0.08 0.00 0.10 0.11 -0.05 0.05 6 6 0.05 -0.04 -0.11 -0.09 0.06 -0.09 0.08 0.02 0.03 7 1 0.13 -0.05 -0.31 -0.08 0.07 -0.20 -0.01 0.07 -0.13 8 1 0.10 0.00 0.24 -0.17 0.02 0.20 -0.07 -0.05 0.03 9 1 -0.07 -0.03 0.23 -0.05 0.00 0.21 0.15 -0.04 0.10 10 1 0.05 -0.06 -0.29 -0.06 0.09 -0.22 0.10 0.07 0.06 11 8 -0.04 0.02 -0.07 -0.04 -0.10 0.04 0.21 0.13 0.16 12 16 -0.02 0.05 -0.03 0.12 -0.01 0.08 -0.15 -0.06 0.01 13 8 -0.11 -0.21 0.07 0.30 0.10 -0.12 -0.07 0.19 -0.08 14 6 -0.02 0.13 -0.09 -0.09 0.00 -0.07 -0.03 0.12 -0.13 15 1 -0.11 0.06 -0.31 -0.12 -0.06 -0.29 -0.19 0.02 -0.46 16 1 0.05 0.37 -0.12 -0.13 0.21 -0.06 -0.17 0.49 -0.05 17 6 0.02 -0.02 -0.08 -0.01 -0.06 -0.10 -0.03 -0.17 0.01 18 1 0.14 -0.24 -0.12 -0.04 -0.37 -0.13 -0.03 -0.29 0.00 19 1 -0.05 0.04 -0.27 -0.07 0.04 -0.41 -0.04 -0.14 -0.10 7 8 9 A A A Frequencies -- 341.1338 351.4287 431.1576 Red. masses -- 3.8749 4.5294 3.4649 Frc consts -- 0.2657 0.3296 0.3795 IR Inten -- 7.5919 13.1181 39.4910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 -0.07 0.01 0.07 0.08 -0.01 0.06 0.07 2 6 -0.16 -0.08 0.07 0.00 -0.02 -0.15 0.00 0.03 -0.08 3 6 -0.06 -0.18 -0.01 0.04 -0.11 0.04 0.04 -0.05 0.07 4 6 0.03 -0.16 -0.05 0.06 -0.11 0.06 -0.05 -0.07 0.14 5 6 0.07 -0.05 0.10 0.14 0.00 -0.15 -0.01 0.01 -0.05 6 6 0.00 0.07 -0.01 0.07 0.07 0.07 -0.04 0.07 -0.03 7 1 -0.15 0.15 -0.19 -0.04 0.11 0.19 -0.02 0.05 0.17 8 1 -0.29 -0.10 0.20 -0.05 -0.01 -0.42 -0.03 0.04 -0.30 9 1 0.16 -0.05 0.26 0.26 0.03 -0.40 0.08 0.03 -0.21 10 1 0.04 0.17 -0.02 0.08 0.12 0.16 -0.02 0.07 -0.12 11 8 0.08 0.11 -0.07 -0.19 0.00 -0.09 -0.02 -0.10 0.15 12 16 0.05 0.11 -0.03 -0.06 0.11 0.11 0.09 -0.03 -0.13 13 8 -0.02 -0.07 0.05 0.08 -0.11 -0.05 -0.08 0.03 0.06 14 6 -0.01 -0.11 -0.07 -0.08 0.06 -0.02 -0.13 0.03 -0.01 15 1 -0.13 -0.10 0.02 -0.23 0.01 -0.12 -0.20 -0.08 -0.41 16 1 -0.01 -0.12 -0.07 0.01 0.23 -0.06 -0.18 0.41 0.01 17 6 0.03 0.08 0.09 0.03 -0.12 0.05 0.10 0.02 0.00 18 1 0.06 0.42 0.12 0.03 -0.30 0.03 0.23 0.31 0.00 19 1 0.23 0.00 0.38 0.11 -0.05 -0.15 0.09 -0.06 0.27 10 11 12 A A A Frequencies -- 445.6747 468.6565 558.3310 Red. masses -- 3.0363 3.5967 4.0351 Frc consts -- 0.3553 0.4654 0.7411 IR Inten -- 9.8336 0.2473 5.8629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 0.03 0.09 0.10 2 6 -0.04 0.03 -0.01 -0.08 -0.01 -0.14 0.09 0.15 -0.06 3 6 -0.06 0.01 0.26 -0.10 0.02 0.02 0.15 -0.01 0.09 4 6 -0.02 0.02 0.05 0.05 0.03 0.22 -0.08 -0.04 -0.07 5 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 -0.13 -0.05 0.07 6 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 -0.19 0.07 -0.11 7 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 0.11 -0.07 0.28 8 1 0.01 0.04 -0.21 0.03 0.02 -0.43 0.04 0.15 -0.26 9 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 -0.08 -0.04 0.24 10 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 -0.18 0.02 -0.30 11 8 0.10 0.04 -0.03 0.11 0.07 -0.08 0.08 0.13 -0.07 12 16 0.04 0.01 -0.03 0.01 0.00 0.02 -0.02 -0.01 0.01 13 8 0.00 0.01 0.01 0.03 0.01 -0.01 -0.02 -0.02 0.00 14 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 -0.03 -0.11 -0.06 15 1 0.07 -0.02 0.05 0.03 0.00 -0.08 -0.02 -0.04 0.22 16 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 -0.05 -0.36 -0.05 17 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 0.12 -0.15 0.10 18 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 0.20 -0.34 0.06 19 1 -0.11 0.07 -0.21 -0.07 0.07 -0.03 0.07 -0.09 -0.07 13 14 15 A A A Frequencies -- 578.4994 643.4950 692.2080 Red. masses -- 5.4974 7.7081 4.5190 Frc consts -- 1.0840 1.8806 1.2757 IR Inten -- 5.6325 72.2008 23.6748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 -0.08 0.05 0.03 -0.03 0.09 0.08 -0.03 2 6 -0.08 0.25 0.06 0.00 -0.06 0.05 0.06 0.02 0.08 3 6 0.14 0.02 -0.13 0.00 -0.02 -0.10 0.08 -0.01 -0.21 4 6 0.18 0.03 -0.01 -0.05 -0.04 0.16 -0.06 -0.06 0.28 5 6 0.05 -0.28 -0.05 0.00 0.03 -0.05 -0.05 -0.04 -0.06 6 6 -0.17 -0.06 0.01 0.00 0.03 0.05 -0.14 0.04 0.05 7 1 -0.11 -0.15 -0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 8 1 -0.11 0.22 0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 9 1 0.01 -0.27 0.00 0.06 0.05 -0.32 0.07 0.00 -0.50 10 1 -0.09 0.15 0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 11 8 -0.09 -0.02 0.01 -0.13 0.44 -0.12 0.12 -0.06 -0.03 12 16 0.02 0.00 -0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 13 8 -0.01 -0.01 0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 14 6 0.09 0.19 0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 15 1 0.09 0.17 0.03 -0.46 0.12 0.31 -0.07 -0.20 -0.21 16 1 0.15 0.26 0.07 0.00 0.09 0.00 0.21 0.08 -0.10 17 6 0.09 -0.11 0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 18 1 0.04 0.10 0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 19 1 0.11 -0.16 0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 16 17 18 A A A Frequencies -- 743.0040 798.4169 831.0208 Red. masses -- 4.8009 1.2223 5.2366 Frc consts -- 1.5615 0.4591 2.1307 IR Inten -- 26.7504 50.0646 8.1655 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 2 6 0.01 -0.04 0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 3 6 -0.01 0.03 -0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 4 6 -0.07 0.06 0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 5 6 -0.08 0.12 -0.03 0.00 0.00 0.05 0.06 0.15 0.03 6 6 0.01 -0.01 0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 7 1 0.02 -0.01 0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 8 1 -0.01 -0.06 0.35 0.06 0.04 -0.40 0.12 0.25 0.28 9 1 -0.14 0.11 -0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 10 1 -0.07 -0.15 0.11 0.08 0.04 -0.55 0.31 0.02 0.02 11 8 0.06 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 12 16 0.09 0.10 -0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 14 6 0.02 0.00 0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 15 1 0.02 -0.02 -0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 16 1 0.13 0.08 -0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 17 6 -0.20 -0.37 0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 18 1 -0.25 -0.05 0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 19 1 -0.20 -0.39 0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 19 20 21 A A A Frequencies -- 862.8118 881.3105 902.3508 Red. masses -- 1.7947 2.9453 1.4706 Frc consts -- 0.7872 1.3478 0.7055 IR Inten -- 82.7442 5.0335 11.7405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.02 0.09 0.02 0.02 0.03 0.02 -0.06 2 6 -0.01 0.01 0.03 0.06 0.14 0.06 0.03 0.01 -0.09 3 6 0.00 -0.03 0.08 -0.01 0.10 0.04 -0.02 0.00 0.07 4 6 -0.03 0.03 0.01 0.06 -0.07 0.00 0.02 0.00 -0.02 5 6 -0.02 0.07 -0.03 0.08 -0.16 -0.04 0.02 -0.05 0.10 6 6 0.03 -0.02 -0.05 0.02 0.01 -0.03 -0.01 0.00 0.04 7 1 -0.05 -0.03 0.15 0.18 -0.09 -0.04 -0.01 -0.03 0.41 8 1 0.01 0.02 -0.19 0.23 0.17 -0.21 -0.06 -0.03 0.54 9 1 -0.11 0.04 0.25 0.18 -0.15 0.27 0.11 -0.01 -0.53 10 1 -0.03 -0.07 0.35 0.03 0.07 0.20 0.04 0.05 -0.24 11 8 0.01 0.00 -0.01 -0.02 0.02 0.01 -0.01 -0.01 0.01 12 16 -0.03 0.01 0.04 0.02 0.02 0.00 0.00 0.00 0.01 13 8 0.04 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 14 6 0.01 0.02 -0.02 -0.08 -0.15 -0.02 -0.03 0.02 -0.04 15 1 0.08 0.05 0.07 -0.30 -0.19 -0.10 0.09 0.07 0.13 16 1 0.03 -0.07 -0.03 -0.10 0.00 -0.01 -0.09 -0.18 0.00 17 6 0.05 -0.09 -0.17 -0.22 0.01 -0.06 -0.04 -0.01 -0.06 18 1 0.21 0.51 -0.11 -0.24 0.27 -0.02 0.08 0.19 -0.05 19 1 0.07 -0.29 0.49 -0.42 -0.06 0.17 -0.11 -0.07 0.13 22 23 24 A A A Frequencies -- 949.1415 971.6239 984.8596 Red. masses -- 1.5611 1.7185 1.7036 Frc consts -- 0.8286 0.9559 0.9736 IR Inten -- 8.8062 6.7500 0.6991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 -0.02 0.00 0.08 -0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 0.01 -0.01 -0.04 0.01 -0.01 -0.11 -0.01 0.00 0.05 5 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 0.02 0.00 -0.10 6 6 -0.01 0.00 0.09 -0.01 0.01 0.00 -0.01 -0.01 0.15 7 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 8 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 9 1 -0.08 0.01 0.38 0.01 0.06 -0.40 -0.04 -0.03 0.40 10 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 11 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 12 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 14 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 15 1 -0.20 -0.16 -0.23 -0.24 -0.21 -0.33 0.07 0.06 0.10 16 1 0.13 0.33 0.02 0.13 0.46 0.05 -0.03 -0.14 -0.02 17 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 18 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 19 1 -0.08 -0.05 0.08 0.01 -0.01 0.02 0.04 0.01 -0.02 25 26 27 A A A Frequencies -- 1048.1558 1067.9095 1084.4547 Red. masses -- 1.8523 6.4557 2.4287 Frc consts -- 1.1990 4.3378 1.6828 IR Inten -- 79.9913 150.4128 78.7262 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.01 0.03 -0.11 -0.01 0.02 -0.03 0.00 2 6 -0.08 -0.04 0.01 -0.11 -0.03 -0.02 -0.02 0.05 -0.01 3 6 0.05 0.08 -0.06 0.08 0.10 0.02 0.02 0.00 0.06 4 6 0.04 -0.06 0.01 0.07 -0.11 -0.02 0.02 -0.06 -0.04 5 6 -0.06 -0.02 0.00 -0.12 0.01 -0.01 -0.04 0.01 0.01 6 6 0.02 0.07 0.01 0.03 0.11 0.01 0.03 0.03 0.01 7 1 -0.13 0.15 0.00 -0.19 0.19 0.00 0.00 0.00 0.01 8 1 0.09 -0.02 -0.08 0.21 0.00 0.05 0.11 0.05 0.07 9 1 0.15 0.01 -0.02 0.24 0.06 0.00 0.08 0.03 -0.01 10 1 -0.03 -0.05 0.00 -0.11 -0.21 -0.03 -0.03 -0.11 -0.02 11 8 0.04 -0.03 -0.02 0.04 -0.04 -0.01 0.13 -0.08 -0.09 12 16 -0.05 0.01 -0.03 0.15 0.00 0.15 -0.03 0.00 -0.03 13 8 0.09 0.00 0.07 -0.33 0.00 -0.29 0.05 0.00 0.05 14 6 -0.06 0.04 0.02 -0.03 0.07 0.01 -0.16 0.10 0.14 15 1 -0.10 0.04 0.15 -0.36 0.05 0.34 -0.33 0.05 0.23 16 1 0.09 -0.09 -0.04 0.29 -0.03 -0.12 0.20 0.02 -0.04 17 6 0.01 0.02 0.03 0.04 0.01 -0.03 -0.03 -0.01 -0.03 18 1 0.65 -0.06 -0.12 0.10 0.11 -0.03 -0.59 0.06 0.11 19 1 -0.60 -0.03 0.04 -0.20 -0.03 0.10 0.52 0.04 -0.06 28 29 30 A A A Frequencies -- 1103.9340 1131.2983 1150.4654 Red. masses -- 2.4928 1.2976 1.4232 Frc consts -- 1.7899 0.9785 1.1098 IR Inten -- 7.0311 20.4270 8.3412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.01 0.01 0.03 0.00 0.08 0.06 0.01 2 6 0.08 0.03 0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 3 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 4 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 0.03 0.01 0.01 5 6 0.09 0.00 0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 6 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 0.09 -0.03 0.01 7 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.26 0.51 0.00 8 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 9 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 10 1 0.12 0.15 0.02 -0.01 -0.05 -0.01 -0.08 -0.42 -0.04 11 8 0.10 -0.04 -0.08 -0.04 -0.01 0.09 -0.01 0.01 0.00 12 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 13 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 14 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 15 1 -0.20 -0.02 0.03 -0.48 0.01 0.34 0.07 -0.02 -0.08 16 1 0.08 0.10 0.01 0.68 -0.01 -0.34 -0.15 -0.03 0.07 17 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 18 1 0.50 0.01 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 19 1 -0.34 0.01 -0.03 -0.01 0.01 -0.01 0.03 -0.01 0.03 31 32 33 A A A Frequencies -- 1156.8510 1200.0247 1236.7887 Red. masses -- 1.4206 1.1320 1.2295 Frc consts -- 1.1201 0.9604 1.1081 IR Inten -- 9.0935 54.9543 25.7418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.01 0.01 0.00 0.03 -0.05 0.00 2 6 0.03 -0.09 0.00 -0.01 0.01 0.01 -0.04 -0.01 -0.01 3 6 -0.02 0.07 0.01 -0.02 0.00 -0.02 0.06 0.02 0.02 4 6 0.00 0.09 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 5 6 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 0.01 7 1 -0.29 0.37 -0.01 -0.04 0.08 0.00 0.20 -0.28 0.01 8 1 0.39 -0.04 0.05 0.20 0.03 0.00 -0.37 -0.05 -0.04 9 1 -0.32 -0.10 -0.05 -0.05 -0.01 -0.01 -0.30 -0.02 -0.04 10 1 0.23 0.59 0.07 -0.03 -0.08 -0.01 0.22 0.50 0.06 11 8 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.05 0.01 0.00 -0.01 -0.01 0.03 0.01 -0.01 15 1 -0.15 -0.07 -0.03 0.01 0.01 0.03 0.03 0.01 0.02 16 1 0.03 0.00 -0.02 0.00 0.02 -0.01 -0.06 0.00 0.03 17 6 0.05 -0.03 0.00 -0.06 -0.06 0.04 0.03 -0.02 0.01 18 1 -0.02 -0.08 0.01 0.37 0.57 -0.02 -0.26 0.33 0.09 19 1 0.14 -0.05 0.10 0.34 0.19 -0.56 -0.26 0.07 -0.26 34 35 36 A A A Frequencies -- 1245.9106 1265.1201 1268.6018 Red. masses -- 1.2909 1.2149 1.1298 Frc consts -- 1.1806 1.1456 1.0713 IR Inten -- 29.9833 18.1557 26.3997 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 -0.04 0.02 0.00 0.02 -0.01 0.00 2 6 -0.08 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.02 0.00 3 6 -0.06 0.05 -0.02 -0.01 -0.02 0.00 0.01 -0.01 0.00 4 6 0.08 0.02 0.02 0.03 0.01 0.02 -0.01 -0.02 -0.01 5 6 -0.01 -0.01 0.00 0.04 0.03 0.00 -0.03 -0.01 0.00 6 6 0.01 0.05 0.00 -0.04 0.00 -0.01 0.02 0.00 0.00 7 1 0.34 -0.42 0.01 -0.05 0.03 0.00 0.02 0.00 0.00 8 1 -0.07 -0.01 -0.01 0.17 0.00 0.03 0.01 0.02 0.00 9 1 -0.28 -0.04 -0.04 -0.13 0.01 0.00 -0.04 -0.02 0.00 10 1 0.00 0.00 0.00 -0.12 -0.20 -0.02 0.07 0.12 0.02 11 8 0.00 -0.01 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 12 16 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.01 -0.01 -0.02 0.05 -0.01 -0.04 -0.04 -0.06 -0.03 15 1 -0.27 -0.05 0.05 -0.40 0.03 0.47 0.45 0.17 0.48 16 1 -0.27 -0.11 0.10 -0.50 0.27 0.21 0.06 0.67 -0.03 17 6 -0.02 0.00 0.00 0.05 -0.01 0.01 -0.04 0.02 -0.01 18 1 0.31 -0.27 -0.09 -0.18 0.11 0.06 0.10 -0.13 -0.04 19 1 0.45 -0.04 0.21 -0.28 0.01 -0.09 0.14 -0.01 0.10 37 38 39 A A A Frequencies -- 1272.9285 1294.1710 1354.1263 Red. masses -- 1.8464 1.5724 4.1430 Frc consts -- 1.7627 1.5517 4.4759 IR Inten -- 24.2751 39.6776 5.3209 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.02 -0.03 0.00 -0.12 -0.15 -0.02 2 6 0.00 0.06 0.00 0.05 0.03 0.01 0.14 -0.09 0.01 3 6 0.04 -0.12 0.00 0.05 0.00 0.00 0.25 -0.04 0.04 4 6 -0.05 -0.16 -0.01 -0.09 -0.03 0.00 0.20 0.03 0.02 5 6 -0.02 0.04 0.00 -0.06 -0.01 -0.01 0.08 0.15 0.02 6 6 0.02 0.01 0.00 0.01 -0.05 0.00 -0.16 0.09 -0.01 7 1 -0.01 0.04 0.00 -0.21 0.28 -0.01 -0.34 0.17 -0.03 8 1 0.65 0.12 0.09 -0.34 -0.01 -0.04 -0.44 -0.15 -0.07 9 1 -0.63 -0.05 -0.08 0.39 0.04 0.05 -0.47 0.08 -0.05 10 1 0.05 0.08 0.01 0.17 0.33 0.04 -0.23 -0.09 -0.03 11 8 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.02 0.01 0.01 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 6 0.09 0.09 0.00 0.12 0.05 -0.02 -0.09 -0.06 -0.02 15 1 0.03 0.03 -0.08 -0.40 -0.02 0.16 0.07 -0.03 -0.07 16 1 0.00 -0.15 0.02 -0.27 -0.01 0.13 -0.01 -0.09 -0.03 17 6 -0.09 0.06 -0.01 -0.10 0.02 -0.01 -0.20 0.07 -0.03 18 1 0.05 -0.14 -0.04 0.19 -0.09 -0.07 0.05 -0.03 -0.05 19 1 -0.07 0.00 0.10 0.30 0.01 0.08 0.17 0.05 0.03 40 41 42 A A A Frequencies -- 1490.1730 1532.3451 1638.7749 Red. masses -- 4.9343 5.0442 10.4079 Frc consts -- 6.4558 6.9783 16.4684 IR Inten -- 14.7249 38.8874 4.0299 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 0.02 0.01 0.19 0.01 -0.07 0.33 0.01 2 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 -0.13 -0.19 -0.03 3 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 0.13 0.47 0.05 4 6 0.26 -0.04 0.03 0.16 0.23 0.03 0.05 -0.38 -0.02 5 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 0.15 0.21 0.03 6 6 -0.19 -0.18 -0.03 0.06 -0.18 -0.01 -0.16 -0.45 -0.05 7 1 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 8 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.03 -0.08 0.00 9 1 0.04 0.16 0.01 0.46 0.10 0.06 -0.09 0.09 0.00 10 1 0.13 0.52 0.05 0.16 0.15 0.03 0.07 0.12 0.02 11 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 15 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 16 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.02 17 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 18 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 19 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 43 44 45 A A A Frequencies -- 1649.8758 2652.9272 2655.3858 Red. masses -- 10.9583 1.0842 1.0857 Frc consts -- 17.5750 4.4959 4.5102 IR Inten -- 16.7638 69.3653 86.2217 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.14 0.06 0.02 0.00 0.01 0.00 0.00 0.00 0.00 9 1 -0.13 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.00 0.01 -0.01 0.02 -0.03 0.03 -0.04 0.06 15 1 -0.12 -0.02 0.01 0.03 -0.21 0.04 -0.09 0.53 -0.10 16 1 0.02 0.07 -0.02 0.12 0.01 0.29 -0.28 -0.01 -0.69 17 6 -0.03 0.01 -0.01 0.01 0.04 0.07 0.00 0.02 0.03 18 1 -0.04 0.02 0.03 -0.16 0.08 -0.72 -0.07 0.03 -0.30 19 1 0.01 0.00 -0.02 0.04 -0.52 -0.15 0.02 -0.22 -0.06 46 47 48 A A A Frequencies -- 2719.9647 2734.2374 2747.4207 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5587 4.6263 4.7569 IR Inten -- 60.5478 89.7424 14.1165 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 0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 8 1 0.00 0.00 0.00 -0.01 0.12 0.01 -0.04 0.34 0.02 9 1 0.01 -0.06 0.00 0.00 -0.01 0.00 -0.07 0.52 0.02 10 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.48 -0.21 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.15 0.76 -0.19 -0.01 0.05 -0.01 -0.01 0.03 -0.01 16 1 0.23 -0.03 0.54 0.02 0.00 0.04 0.01 0.00 0.02 17 6 0.00 0.00 0.00 -0.01 0.06 -0.02 0.00 0.00 0.00 18 1 -0.01 0.00 -0.04 0.12 -0.02 0.57 -0.01 0.00 -0.03 19 1 0.00 0.06 0.02 0.04 -0.75 -0.27 0.00 0.05 0.02 49 50 51 A A A Frequencies -- 2752.0893 2757.7758 2766.7507 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.5466 213.2201 135.9828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 2 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 8 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 9 1 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 10 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.24 0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 16 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 19 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 744.082462620.893673181.04793 X 0.99998 0.00026 0.00616 Y -0.00032 0.99996 0.00942 Z -0.00616 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42546 0.68860 0.56734 Zero-point vibrational energy 356049.4 (Joules/Mol) 85.09786 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.38 166.55 211.72 340.63 389.70 (Kelvin) 426.71 490.81 505.63 620.34 641.23 674.29 803.31 832.33 925.84 995.93 1069.02 1148.74 1195.65 1241.39 1268.01 1298.28 1365.60 1397.95 1416.99 1508.06 1536.48 1560.29 1588.31 1627.68 1655.26 1664.45 1726.57 1779.46 1792.59 1820.22 1825.23 1831.46 1862.02 1948.28 2144.02 2204.70 2357.83 2373.80 3816.97 3820.50 3913.42 3933.95 3952.92 3959.64 3967.82 3980.73 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100424 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021456 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.540 95.806 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.334 Vibration 1 0.595 1.979 4.977 Vibration 2 0.608 1.936 3.170 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.784 1.827 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.121 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643092D-46 -46.191727 -106.360381 Total V=0 0.153237D+17 16.185363 37.268175 Vib (Bot) 0.842544D-60 -60.074407 -138.326435 Vib (Bot) 1 0.448242D+01 0.651512 1.500162 Vib (Bot) 2 0.176711D+01 0.247264 0.569346 Vib (Bot) 3 0.137908D+01 0.139589 0.321417 Vib (Bot) 4 0.829426D+00 -0.081222 -0.187021 Vib (Bot) 5 0.713209D+00 -0.146783 -0.337980 Vib (Bot) 6 0.642462D+00 -0.192152 -0.442447 Vib (Bot) 7 0.543927D+00 -0.264459 -0.608940 Vib (Bot) 8 0.524511D+00 -0.280245 -0.645288 Vib (Bot) 9 0.403753D+00 -0.393884 -0.906951 Vib (Bot) 10 0.386129D+00 -0.413268 -0.951584 Vib (Bot) 11 0.360317D+00 -0.443315 -1.020770 Vib (Bot) 12 0.278822D+00 -0.554673 -1.277182 Vib (Bot) 13 0.263805D+00 -0.578717 -1.332545 Vib (V=0) 0.200762D+03 2.302682 5.302120 Vib (V=0) 1 0.501022D+01 0.699857 1.611479 Vib (V=0) 2 0.233649D+01 0.368563 0.848648 Vib (V=0) 3 0.196692D+01 0.293787 0.676470 Vib (V=0) 4 0.146848D+01 0.166867 0.384226 Vib (V=0) 5 0.137102D+01 0.137042 0.315551 Vib (V=0) 6 0.131410D+01 0.118628 0.273151 Vib (V=0) 7 0.123882D+01 0.093009 0.214160 Vib (V=0) 8 0.122465D+01 0.088011 0.202652 Vib (V=0) 9 0.114266D+01 0.057918 0.133362 Vib (V=0) 10 0.113174D+01 0.053747 0.123756 Vib (V=0) 11 0.111630D+01 0.047782 0.110022 Vib (V=0) 12 0.107249D+01 0.030392 0.069981 Vib (V=0) 13 0.106533D+01 0.027482 0.063281 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891593D+06 5.950167 13.700765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020910 -0.000024010 0.000000299 2 6 0.000028367 -0.000008360 -0.000002750 3 6 -0.000036505 0.000032843 -0.000019098 4 6 0.000062178 -0.000035589 -0.000004316 5 6 0.000012816 -0.000002326 0.000000386 6 6 -0.000007097 0.000022660 -0.000001389 7 1 0.000003661 0.000002293 0.000001390 8 1 -0.000003031 0.000002022 0.000000345 9 1 -0.000004468 0.000000118 0.000004486 10 1 0.000001850 -0.000002662 0.000001621 11 8 0.000044353 0.000010855 -0.000067470 12 16 -0.000078875 0.000018040 0.000004477 13 8 0.000025347 0.000011741 0.000032377 14 6 -0.000106055 -0.000001347 0.000107324 15 1 0.000006761 0.000004604 -0.000027867 16 1 0.000012089 -0.000003846 -0.000008680 17 6 0.000053106 -0.000004750 -0.000035514 18 1 0.000002580 -0.000016697 0.000015698 19 1 0.000003834 -0.000005589 -0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107324 RMS 0.000030839 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067572 RMS 0.000013585 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03748 0.04167 0.04468 Eigenvalues --- 0.06089 0.07071 0.08308 0.08369 0.08939 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11842 Eigenvalues --- 0.14167 0.14530 0.15188 0.15632 0.16198 Eigenvalues --- 0.16384 0.19380 0.21233 0.24579 0.25087 Eigenvalues --- 0.25231 0.25792 0.26355 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33872 0.38442 0.40288 Eigenvalues --- 0.48151 0.49188 0.52695 0.53126 0.53608 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 64.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051946 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63733 -0.00001 0.00000 -0.00008 -0.00008 2.63724 R2 2.64460 0.00002 0.00000 0.00009 0.00009 2.64469 R3 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65579 0.00002 0.00000 0.00011 0.00011 2.65590 R5 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R6 2.66188 -0.00002 0.00000 -0.00010 -0.00010 2.66178 R7 2.80363 -0.00001 0.00000 -0.00004 -0.00004 2.80359 R8 2.64717 0.00000 0.00000 0.00002 0.00002 2.64719 R9 2.83871 0.00005 0.00000 0.00017 0.00017 2.83888 R10 2.63831 -0.00001 0.00000 -0.00006 -0.00006 2.63825 R11 2.05886 0.00000 0.00000 -0.00001 -0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 3.17306 0.00000 0.00000 0.00007 0.00007 3.17314 R14 2.70790 -0.00007 0.00000 -0.00035 -0.00035 2.70755 R15 2.76850 -0.00004 0.00000 -0.00013 -0.00013 2.76838 R16 3.47951 0.00006 0.00000 0.00034 0.00034 3.47985 R17 2.09529 0.00000 0.00000 -0.00003 -0.00003 2.09525 R18 2.09193 0.00000 0.00000 0.00008 0.00008 2.09201 R19 2.10325 -0.00001 0.00000 -0.00012 -0.00012 2.10314 R20 2.08981 0.00000 0.00000 0.00003 0.00003 2.08984 A1 2.09813 0.00000 0.00000 0.00002 0.00002 2.09815 A2 2.09218 0.00000 0.00000 0.00006 0.00006 2.09224 A3 2.09288 0.00000 0.00000 -0.00008 -0.00008 2.09280 A4 2.09961 0.00000 0.00000 -0.00001 -0.00001 2.09960 A5 2.08981 0.00000 0.00000 0.00006 0.00006 2.08987 A6 2.09373 0.00000 0.00000 -0.00005 -0.00005 2.09368 A7 2.08231 0.00000 0.00000 -0.00005 -0.00005 2.08226 A8 2.09670 -0.00001 0.00000 -0.00010 -0.00010 2.09660 A9 2.10375 0.00002 0.00000 0.00016 0.00016 2.10391 A10 2.09500 0.00001 0.00000 0.00010 0.00010 2.09510 A11 2.08077 -0.00002 0.00000 -0.00020 -0.00020 2.08057 A12 2.10674 0.00001 0.00000 0.00010 0.00010 2.10684 A13 2.09848 0.00000 0.00000 -0.00005 -0.00005 2.09843 A14 2.09338 0.00000 0.00000 -0.00004 -0.00004 2.09334 A15 2.09132 0.00001 0.00000 0.00009 0.00009 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09535 0.00000 0.00000 -0.00006 -0.00006 2.09528 A18 2.09517 0.00000 0.00000 0.00006 0.00006 2.09523 A19 2.08407 0.00002 0.00000 0.00006 0.00006 2.08414 A20 1.91216 -0.00001 0.00000 -0.00011 -0.00011 1.91205 A21 1.77649 -0.00002 0.00000 -0.00003 -0.00003 1.77646 A22 1.80173 0.00002 0.00000 0.00015 0.00015 1.80188 A23 1.90091 0.00002 0.00000 0.00014 0.00014 1.90105 A24 1.97782 0.00000 0.00000 0.00005 0.00005 1.97787 A25 1.96515 -0.00002 0.00000 -0.00039 -0.00039 1.96476 A26 1.79429 0.00001 0.00000 0.00037 0.00037 1.79466 A27 1.91517 0.00001 0.00000 0.00013 0.00013 1.91530 A28 1.90247 0.00000 0.00000 -0.00023 -0.00023 1.90223 A29 1.98118 0.00000 0.00000 -0.00001 -0.00001 1.98117 A30 1.91794 0.00001 0.00000 0.00022 0.00022 1.91816 A31 1.96194 -0.00001 0.00000 -0.00009 -0.00009 1.96184 A32 1.89502 0.00000 0.00000 0.00009 0.00009 1.89511 A33 1.87190 0.00001 0.00000 -0.00010 -0.00010 1.87180 A34 1.82841 -0.00001 0.00000 -0.00011 -0.00011 1.82830 D1 0.00435 0.00000 0.00000 0.00001 0.00001 0.00436 D2 3.13713 0.00000 0.00000 0.00011 0.00011 3.13724 D3 -3.13568 0.00000 0.00000 -0.00006 -0.00006 -3.13574 D4 -0.00290 0.00000 0.00000 0.00004 0.00004 -0.00286 D5 0.01104 0.00000 0.00000 -0.00016 -0.00016 0.01087 D6 -3.13648 0.00000 0.00000 -0.00017 -0.00017 -3.13665 D7 -3.13212 0.00000 0.00000 -0.00010 -0.00010 -3.13221 D8 0.00355 0.00000 0.00000 -0.00010 -0.00010 0.00345 D9 -0.01725 0.00000 0.00000 0.00026 0.00026 -0.01700 D10 3.09299 0.00000 0.00000 0.00057 0.00057 3.09356 D11 3.13318 0.00000 0.00000 0.00015 0.00015 3.13333 D12 -0.03976 0.00000 0.00000 0.00046 0.00046 -0.03930 D13 0.01492 0.00000 0.00000 -0.00036 -0.00036 0.01456 D14 -3.08760 0.00000 0.00000 -0.00045 -0.00045 -3.08805 D15 -3.09520 0.00000 0.00000 -0.00067 -0.00067 -3.09587 D16 0.08546 0.00000 0.00000 -0.00076 -0.00076 0.08471 D17 2.46492 0.00000 0.00000 0.00010 0.00010 2.46502 D18 -1.69256 0.00001 0.00000 0.00038 0.00038 -1.69218 D19 0.33637 0.00000 0.00000 0.00032 0.00032 0.33669 D20 -0.70841 0.00001 0.00000 0.00042 0.00042 -0.70799 D21 1.41730 0.00001 0.00000 0.00070 0.00070 1.41800 D22 -2.83696 0.00000 0.00000 0.00064 0.00064 -2.83632 D23 0.00031 0.00000 0.00000 0.00020 0.00020 0.00051 D24 -3.13916 0.00000 0.00000 0.00029 0.00029 -3.13886 D25 3.10224 0.00000 0.00000 0.00028 0.00028 3.10252 D26 -0.03723 0.00000 0.00000 0.00038 0.00038 -0.03685 D27 0.83938 0.00000 0.00000 0.00059 0.00059 0.83997 D28 2.82481 0.00002 0.00000 0.00116 0.00116 2.82597 D29 -1.28900 -0.00001 0.00000 0.00058 0.00058 -1.28842 D30 -2.26287 0.00000 0.00000 0.00051 0.00051 -2.26237 D31 -0.27744 0.00002 0.00000 0.00107 0.00107 -0.27637 D32 1.89194 0.00000 0.00000 0.00049 0.00049 1.89243 D33 -0.01335 0.00000 0.00000 0.00006 0.00006 -0.01328 D34 3.13417 0.00000 0.00000 0.00006 0.00006 3.13424 D35 3.12612 0.00000 0.00000 -0.00003 -0.00003 3.12609 D36 -0.00954 0.00000 0.00000 -0.00003 -0.00003 -0.00957 D37 -1.43273 -0.00001 0.00000 -0.00062 -0.00062 -1.43336 D38 0.46617 -0.00001 0.00000 -0.00051 -0.00051 0.46567 D39 -1.10383 0.00000 0.00000 0.00014 0.00014 -1.10369 D40 3.07682 -0.00001 0.00000 -0.00018 -0.00018 3.07664 D41 1.05456 -0.00001 0.00000 -0.00016 -0.00016 1.05441 D42 0.41566 0.00001 0.00000 0.00021 0.00021 0.41587 D43 -1.72277 0.00000 0.00000 -0.00013 -0.00013 -1.72290 D44 2.59354 0.00000 0.00000 0.00001 0.00001 2.59355 D45 2.39837 0.00000 0.00000 0.00013 0.00013 2.39850 D46 0.25994 -0.00001 0.00000 -0.00021 -0.00021 0.25973 D47 -1.70694 0.00000 0.00000 -0.00007 -0.00007 -1.70701 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 20:29:20 2017.