Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10504. 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\end o.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 0.31153 0.17134 0. C -0.92772 -0.41187 -0.25558 C -2.08751 0.37948 -0.37281 C -1.98375 1.77299 -0.22893 C -0.72847 2.3516 0.03071 C 0.41307 1.56033 0.14299 H 1.19965 -0.45199 0.09044 H -1.00075 -1.49291 -0.36317 H -0.64641 3.43201 0.14785 H 1.37917 2.01944 0.34343 O -4.35407 2.13062 -0.82048 S -4.84862 0.64628 -0.18887 O -4.87284 0.71289 1.27341 C -3.1589 2.71097 -0.29935 H -3.39048 3.12161 0.7077 H -2.97723 3.54874 -1.00618 C -3.37422 -0.31056 -0.67224 H -3.44753 -0.50609 -1.76199 H -3.41733 -1.30091 -0.1769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 estimate D2E/DX2 ! ! R2 R(1,6) 1.4 estimate D2E/DX2 ! ! R3 R(1,7) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.4089 estimate D2E/DX2 ! ! R5 R(2,8) 1.0888 estimate D2E/DX2 ! ! R6 R(3,4) 1.4048 estimate D2E/DX2 ! ! R7 R(3,17) 1.4905 estimate D2E/DX2 ! ! R8 R(4,5) 1.4064 estimate D2E/DX2 ! ! R9 R(4,14) 1.5052 estimate D2E/DX2 ! ! R10 R(5,6) 1.3935 estimate D2E/DX2 ! ! R11 R(5,9) 1.0898 estimate D2E/DX2 ! ! R12 R(6,10) 1.0883 estimate D2E/DX2 ! ! R13 R(11,12) 1.6872 estimate D2E/DX2 ! ! R14 R(11,14) 1.4272 estimate D2E/DX2 ! ! R15 R(12,13) 1.464 estimate D2E/DX2 ! ! R16 R(12,17) 1.8229 estimate D2E/DX2 ! ! R17 R(14,15) 1.1119 estimate D2E/DX2 ! ! R18 R(14,16) 1.1111 estimate D2E/DX2 ! ! R19 R(17,18) 1.1096 estimate D2E/DX2 ! ! R20 R(17,19) 1.1082 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9034 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0741 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0224 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.8188 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.5624 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.6186 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.1996 estimate D2E/DX2 ! ! A8 A(2,3,17) 117.8602 estimate D2E/DX2 ! ! A9 A(4,3,17) 122.9298 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5347 estimate D2E/DX2 ! ! A11 A(3,4,14) 123.7589 estimate D2E/DX2 ! ! A12 A(5,4,14) 116.6857 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.8265 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.6633 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.51 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.7166 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.116 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.1672 estimate D2E/DX2 ! ! A19 A(12,11,14) 117.8081 estimate D2E/DX2 ! ! A20 A(11,12,13) 109.7992 estimate D2E/DX2 ! ! A21 A(11,12,17) 97.2059 estimate D2E/DX2 ! ! A22 A(13,12,17) 107.5845 estimate D2E/DX2 ! ! A23 A(4,14,11) 114.6758 estimate D2E/DX2 ! ! A24 A(4,14,15) 110.5087 estimate D2E/DX2 ! ! A25 A(4,14,16) 111.8373 estimate D2E/DX2 ! ! A26 A(11,14,15) 107.8471 estimate D2E/DX2 ! ! A27 A(11,14,16) 102.1955 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.375 estimate D2E/DX2 ! ! A29 A(3,17,12) 113.7011 estimate D2E/DX2 ! ! A30 A(3,17,18) 109.6289 estimate D2E/DX2 ! ! A31 A(3,17,19) 110.9492 estimate D2E/DX2 ! ! A32 A(12,17,18) 107.4265 estimate D2E/DX2 ! ! A33 A(12,17,19) 108.6085 estimate D2E/DX2 ! ! A34 A(18,17,19) 106.1983 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0128 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.839 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.8659 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0396 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1051 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9526 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.7737 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0739 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0068 estimate D2E/DX2 ! ! D10 D(1,2,3,17) 178.8735 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.833 estimate D2E/DX2 ! ! D12 D(8,2,3,17) -1.3003 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0922 estimate D2E/DX2 ! ! D14 D(2,3,4,14) -178.3811 estimate D2E/DX2 ! ! D15 D(17,3,4,5) -178.8984 estimate D2E/DX2 ! ! D16 D(17,3,4,14) 2.8127 estimate D2E/DX2 ! ! D17 D(2,3,17,12) 158.0225 estimate D2E/DX2 ! ! D18 D(2,3,17,18) -81.7248 estimate D2E/DX2 ! ! D19 D(2,3,17,19) 35.2553 estimate D2E/DX2 ! ! D20 D(4,3,17,12) -23.1562 estimate D2E/DX2 ! ! D21 D(4,3,17,18) 97.0966 estimate D2E/DX2 ! ! D22 D(4,3,17,19) -145.9234 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.1868 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.6839 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 178.5947 estimate D2E/DX2 ! ! D26 D(14,4,5,9) -1.276 estimate D2E/DX2 ! ! D27 D(3,4,14,11) -13.4854 estimate D2E/DX2 ! ! D28 D(3,4,14,15) 108.6523 estimate D2E/DX2 ! ! D29 D(3,4,14,16) -129.2425 estimate D2E/DX2 ! ! D30 D(5,4,14,11) 168.1808 estimate D2E/DX2 ! ! D31 D(5,4,14,15) -69.6815 estimate D2E/DX2 ! ! D32 D(5,4,14,16) 52.4237 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.193 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.9595 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.6778 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.1696 estimate D2E/DX2 ! ! D37 D(14,11,12,13) 50.6751 estimate D2E/DX2 ! ! D38 D(14,11,12,17) -60.9891 estimate D2E/DX2 ! ! D39 D(12,11,14,4) 48.5888 estimate D2E/DX2 ! ! D40 D(12,11,14,15) -74.9826 estimate D2E/DX2 ! ! D41 D(12,11,14,16) 169.7936 estimate D2E/DX2 ! ! D42 D(11,12,17,3) 45.6023 estimate D2E/DX2 ! ! D43 D(11,12,17,18) -75.8852 estimate D2E/DX2 ! ! D44 D(11,12,17,19) 169.6459 estimate D2E/DX2 ! ! D45 D(13,12,17,3) -67.865 estimate D2E/DX2 ! ! D46 D(13,12,17,18) 170.6474 estimate D2E/DX2 ! ! D47 D(13,12,17,19) 56.1786 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 0.311526 0.171340 0.000000 2 6 0 -0.927725 -0.411868 -0.255577 3 6 0 -2.087506 0.379485 -0.372813 4 6 0 -1.983754 1.772992 -0.228926 5 6 0 -0.728472 2.351598 0.030707 6 6 0 0.413069 1.560333 0.142987 7 1 0 1.199652 -0.451991 0.090438 8 1 0 -1.000746 -1.492911 -0.363174 9 1 0 -0.646413 3.432008 0.147848 10 1 0 1.379171 2.019445 0.343428 11 8 0 -4.354070 2.130621 -0.820481 12 16 0 -4.848624 0.646276 -0.188869 13 8 0 -4.872837 0.712890 1.273409 14 6 0 -3.158904 2.710967 -0.299346 15 1 0 -3.390477 3.121610 0.707703 16 1 0 -2.977232 3.548742 -1.006177 17 6 0 -3.374220 -0.310564 -0.672241 18 1 0 -3.447526 -0.506087 -1.761994 19 1 0 -3.417326 -1.300906 -0.176898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393267 0.000000 3 C 2.436733 1.408927 0.000000 4 C 2.808203 2.426833 1.404753 0.000000 5 C 2.415795 2.785391 2.428792 1.406388 0.000000 6 C 1.400021 2.417883 2.813064 2.434811 1.393493 7 H 1.088801 2.155706 3.422187 3.897001 3.403137 8 H 2.150275 1.088836 2.164950 3.413276 3.874213 9 H 3.401685 3.875212 3.415514 2.163972 1.089836 10 H 2.161782 3.404682 3.901323 3.420174 2.156451 11 O 5.126379 4.303860 2.898999 2.469055 3.730725 12 S 5.185401 4.061720 2.780069 3.078729 4.464526 13 O 5.365861 4.377989 3.252580 3.424562 4.626601 14 C 4.310823 3.838251 2.566924 1.505235 2.478927 15 H 4.786414 4.413448 3.222499 2.162155 2.852633 16 H 4.820287 4.522202 3.352156 2.178166 2.750492 17 C 3.777415 2.483789 1.490456 2.543841 3.818537 18 H 4.206424 2.937272 2.136286 3.112415 4.332828 19 H 4.012872 2.644748 2.151864 3.392150 4.540245 6 7 8 9 10 6 C 0.000000 7 H 2.161232 0.000000 8 H 3.402554 2.476092 0.000000 9 H 2.150742 4.300779 4.964023 0.000000 10 H 1.088262 2.490829 4.301155 2.477211 0.000000 11 O 4.896847 6.192212 4.958215 4.046973 5.851247 12 S 5.350798 6.153523 4.405981 5.052946 6.399560 13 O 5.471455 6.295355 4.747320 5.150063 6.454421 14 C 3.778705 5.399375 4.725919 2.651885 4.635244 15 H 4.150115 5.849865 5.305789 2.817742 4.908870 16 H 4.094935 5.886832 5.453276 2.603482 4.810242 17 C 4.302140 4.639179 2.669615 4.703225 5.390292 18 H 4.775274 5.003068 2.986177 5.196376 5.840216 19 H 4.791758 4.701979 2.431342 5.493987 5.856778 11 12 13 14 15 11 O 0.000000 12 S 1.687246 0.000000 13 O 2.581367 1.463995 0.000000 14 C 1.427167 2.670264 3.066502 0.000000 15 H 2.060562 3.009537 2.884328 1.111936 0.000000 16 H 1.985254 3.548860 4.102668 1.111072 1.814001 17 C 2.634666 1.822926 2.660614 3.052059 3.699233 18 H 2.942872 2.401195 3.568065 3.545713 4.388946 19 H 3.614840 2.416666 2.877026 4.022052 4.510198 16 17 18 19 16 H 0.000000 17 C 3.894015 0.000000 18 H 4.151394 1.109579 0.000000 19 H 4.939683 1.108152 1.773465 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 2.958231 -0.860525 0.128961 2 6 0 1.718980 -1.443733 -0.126616 3 6 0 0.559199 -0.652380 -0.243852 4 6 0 0.662951 0.741127 -0.099965 5 6 0 1.918233 1.319733 0.159668 6 6 0 3.059774 0.528468 0.271948 7 1 0 3.846357 -1.483856 0.219399 8 1 0 1.645959 -2.524776 -0.234213 9 1 0 2.000292 2.400143 0.276809 10 1 0 4.025876 0.987580 0.472389 11 8 0 -1.707365 1.098756 -0.691520 12 16 0 -2.201919 -0.385589 -0.059908 13 8 0 -2.226132 -0.318975 1.402370 14 6 0 -0.512199 1.679102 -0.170385 15 1 0 -0.743772 2.089745 0.836664 16 1 0 -0.330527 2.516877 -0.877216 17 6 0 -0.727515 -1.342429 -0.543280 18 1 0 -0.800821 -1.537952 -1.633033 19 1 0 -0.770621 -2.332771 -0.047937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1491061 0.7368295 0.6155089 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 343.1180540385 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) = -0.780082598403E-01 A.U. after 22 cycles NFock= 21 Conv=0.64D-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 -- -1.16459 -1.10358 -1.06583 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92042 -0.86109 -0.81016 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58771 -0.57237 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52654 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09007 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119030 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201250 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896914 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092854 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142135 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158025 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 0.854401 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847928 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852360 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850817 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572273 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784040 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 6.691621 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019403 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852899 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844778 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.607000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805163 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 0.807109 Mulliken charges: 1 1 C -0.119030 2 C -0.201250 3 C 0.103086 4 C -0.092854 5 C -0.142135 6 C -0.158025 7 H 0.145599 8 H 0.152072 9 H 0.147640 10 H 0.149183 11 O -0.572273 12 S 1.215960 13 O -0.691621 14 C -0.019403 15 H 0.147101 16 H 0.155222 17 C -0.607000 18 H 0.194837 19 H 0.192891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026569 2 C -0.049178 3 C 0.103086 4 C -0.092854 5 C 0.005506 6 C -0.008842 11 O -0.572273 12 S 1.215960 13 O -0.691621 14 C 0.282920 17 C -0.219272 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4452 Y= -0.9237 Z= -2.6663 Tot= 3.1703 N-N= 3.431180540385D+02 E-N=-6.145668007520D+02 KE=-3.440773125054D+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 0.000001198 0.000004001 0.000001316 2 6 -0.000003305 -0.000000865 -0.000003640 3 6 -0.000004929 0.000005247 0.000008707 4 6 0.000000825 -0.000008685 -0.000003653 5 6 -0.000003578 -0.000002885 0.000001722 6 6 0.000000028 -0.000003379 -0.000001392 7 1 -0.000000893 0.000000559 0.000000416 8 1 0.000000039 0.000000270 0.000000590 9 1 0.000000083 -0.000000070 -0.000000397 10 1 0.000000231 -0.000000223 -0.000000512 11 8 0.000004960 0.000029624 -0.000013543 12 16 0.000010852 0.000014623 0.000013769 13 8 0.000001635 -0.000002665 -0.000004743 14 6 -0.000024630 -0.000014386 0.000013961 15 1 0.000004750 0.000003051 -0.000002181 16 1 -0.000004893 -0.000010317 -0.000001828 17 6 0.000015208 -0.000010329 -0.000006528 18 1 -0.000000239 -0.000004068 -0.000003694 19 1 0.000002659 0.000000499 0.000001631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029624 RMS 0.000007880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025573 RMS 0.000005781 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 --- 0.00754 0.01177 0.01419 0.01630 0.01971 Eigenvalues --- 0.02056 0.02068 0.02084 0.02126 0.02128 Eigenvalues --- 0.02149 0.04224 0.05518 0.06547 0.07136 Eigenvalues --- 0.07736 0.10139 0.10927 0.12028 0.12285 Eigenvalues --- 0.14884 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19885 0.21463 0.22000 0.22659 0.23916 Eigenvalues --- 0.24353 0.24706 0.31213 0.32396 0.32487 Eigenvalues --- 0.32615 0.32645 0.32797 0.34832 0.34948 Eigenvalues --- 0.34952 0.35014 0.35859 0.39858 0.40816 Eigenvalues --- 0.41175 0.44246 0.45119 0.45827 0.46529 Eigenvalues --- 0.89952 RFO step: Lambda=-1.80074191D-08 EMin= 7.54108345D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00000 0.00000 0.00000 0.00000 2.63289 R2 2.64566 0.00000 0.00000 -0.00001 -0.00001 2.64565 R3 2.05754 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66249 0.00000 0.00000 -0.00001 -0.00001 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65460 -0.00001 0.00000 -0.00002 -0.00002 2.65458 R7 2.81655 -0.00001 0.00000 -0.00004 -0.00004 2.81651 R8 2.65769 0.00000 0.00000 -0.00001 -0.00001 2.65768 R9 2.84448 0.00001 0.00000 0.00002 0.00002 2.84450 R10 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 3.18843 0.00000 0.00000 0.00000 0.00000 3.18844 R14 2.69695 -0.00002 0.00000 -0.00006 -0.00006 2.69690 R15 2.76655 0.00000 0.00000 -0.00001 -0.00001 2.76654 R16 3.44483 0.00001 0.00000 0.00004 0.00004 3.44487 R17 2.10125 0.00000 0.00000 -0.00001 -0.00001 2.10125 R18 2.09962 -0.00001 0.00000 -0.00002 -0.00002 2.09960 R19 2.09680 0.00000 0.00000 0.00001 0.00001 2.09681 R20 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A3 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A4 2.10869 0.00000 0.00000 -0.00001 -0.00001 2.10868 A5 2.08676 0.00000 0.00000 0.00000 0.00000 2.08676 A6 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A7 2.08043 0.00000 0.00000 0.00002 0.00002 2.08044 A8 2.05705 0.00000 0.00000 -0.00001 -0.00001 2.05704 A9 2.14553 0.00000 0.00000 -0.00001 -0.00001 2.14552 A10 2.08627 0.00000 0.00000 -0.00001 -0.00001 2.08626 A11 2.16000 0.00001 0.00000 0.00003 0.00003 2.16003 A12 2.03655 0.00000 0.00000 -0.00002 -0.00002 2.03653 A13 2.10882 0.00000 0.00000 0.00001 0.00001 2.10883 A14 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A15 2.08584 0.00000 0.00000 0.00000 0.00000 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A18 2.09731 0.00000 0.00000 0.00000 0.00000 2.09732 A19 2.05614 -0.00003 0.00000 -0.00014 -0.00014 2.05600 A20 1.91636 0.00000 0.00000 0.00002 0.00002 1.91637 A21 1.69656 0.00002 0.00000 0.00008 0.00008 1.69664 A22 1.87770 -0.00001 0.00000 -0.00002 -0.00002 1.87768 A23 2.00147 0.00001 0.00000 0.00004 0.00004 2.00151 A24 1.92874 0.00000 0.00000 0.00003 0.00003 1.92877 A25 1.95193 0.00000 0.00000 -0.00004 -0.00004 1.95188 A26 1.88229 0.00000 0.00000 0.00008 0.00008 1.88237 A27 1.78365 -0.00001 0.00000 -0.00011 -0.00011 1.78354 A28 1.90895 0.00000 0.00000 0.00001 0.00001 1.90896 A29 1.98446 -0.00002 0.00000 -0.00009 -0.00009 1.98437 A30 1.91338 0.00001 0.00000 0.00005 0.00005 1.91344 A31 1.93643 0.00000 0.00000 -0.00003 -0.00003 1.93640 A32 1.87495 0.00000 0.00000 0.00005 0.00005 1.87500 A33 1.89558 0.00001 0.00000 0.00001 0.00001 1.89559 A34 1.85351 0.00000 0.00000 0.00001 0.00001 1.85352 D1 -0.00022 0.00000 0.00000 -0.00002 -0.00002 -0.00025 D2 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D3 3.13925 0.00000 0.00000 -0.00002 -0.00002 3.13924 D4 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D5 0.00183 0.00000 0.00000 0.00003 0.00003 0.00186 D6 3.14077 0.00000 0.00000 0.00002 0.00002 3.14079 D7 -3.13764 0.00000 0.00000 0.00002 0.00002 -3.13762 D8 0.00129 0.00000 0.00000 0.00001 0.00001 0.00130 D9 0.00012 0.00000 0.00000 0.00002 0.00002 0.00013 D10 3.12193 0.00000 0.00000 -0.00002 -0.00002 3.12192 D11 3.13868 0.00000 0.00000 -0.00001 -0.00001 3.13867 D12 -0.02270 0.00000 0.00000 -0.00004 -0.00004 -0.02273 D13 -0.00161 0.00000 0.00000 -0.00001 -0.00001 -0.00162 D14 -3.11334 0.00000 0.00000 -0.00003 -0.00003 -3.11336 D15 -3.12237 0.00000 0.00000 0.00002 0.00002 -3.12234 D16 0.04909 0.00000 0.00000 0.00001 0.00001 0.04910 D17 2.75801 0.00000 0.00000 0.00000 0.00000 2.75802 D18 -1.42637 0.00000 0.00000 0.00005 0.00005 -1.42632 D19 0.61532 0.00000 0.00000 0.00008 0.00008 0.61540 D20 -0.40415 0.00000 0.00000 -0.00003 -0.00003 -0.40418 D21 1.69466 0.00000 0.00000 0.00002 0.00002 1.69467 D22 -2.54684 0.00000 0.00000 0.00004 0.00004 -2.54680 D23 0.00326 0.00000 0.00000 0.00001 0.00001 0.00327 D24 -3.13608 0.00000 0.00000 -0.00002 -0.00002 -3.13609 D25 3.11706 0.00000 0.00000 0.00003 0.00003 3.11709 D26 -0.02227 0.00000 0.00000 0.00000 0.00000 -0.02227 D27 -0.23537 -0.00001 0.00000 -0.00002 -0.00002 -0.23539 D28 1.89634 0.00000 0.00000 0.00013 0.00013 1.89647 D29 -2.25571 0.00000 0.00000 0.00013 0.00013 -2.25558 D30 2.93531 -0.00001 0.00000 -0.00004 -0.00004 2.93527 D31 -1.21617 0.00000 0.00000 0.00011 0.00011 -1.21606 D32 0.91497 0.00000 0.00000 0.00011 0.00011 0.91508 D33 -0.00337 0.00000 0.00000 -0.00002 -0.00002 -0.00339 D34 3.14089 0.00000 0.00000 -0.00002 -0.00002 3.14087 D35 3.13597 0.00000 0.00000 0.00001 0.00001 3.13598 D36 -0.00296 0.00000 0.00000 0.00001 0.00001 -0.00295 D37 0.88445 0.00000 0.00000 -0.00004 -0.00004 0.88440 D38 -1.06446 0.00000 0.00000 -0.00006 -0.00006 -1.06452 D39 0.84803 0.00000 0.00000 0.00000 0.00000 0.84803 D40 -1.30869 -0.00001 0.00000 -0.00012 -0.00012 -1.30882 D41 2.96346 -0.00001 0.00000 -0.00011 -0.00011 2.96335 D42 0.79591 0.00001 0.00000 0.00010 0.00010 0.79601 D43 -1.32445 0.00001 0.00000 0.00005 0.00005 -1.32439 D44 2.96088 0.00000 0.00000 0.00001 0.00001 2.96089 D45 -1.18447 0.00000 0.00000 0.00006 0.00006 -1.18441 D46 2.97836 0.00000 0.00000 0.00001 0.00001 2.97837 D47 0.98050 0.00000 0.00000 -0.00003 -0.00003 0.98047 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000359 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-9.003821D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,14) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6872 -DE/DX = 0.0 ! ! R14 R(11,14) 1.4272 -DE/DX = 0.0 ! ! R15 R(12,13) 1.464 -DE/DX = 0.0 ! ! R16 R(12,17) 1.8229 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1119 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1111 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1096 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1082 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9034 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0741 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0224 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8188 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.5624 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6186 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.1996 -DE/DX = 0.0 ! ! A8 A(2,3,17) 117.8602 -DE/DX = 0.0 ! ! A9 A(4,3,17) 122.9298 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5347 -DE/DX = 0.0 ! ! A11 A(3,4,14) 123.7589 -DE/DX = 0.0 ! ! A12 A(5,4,14) 116.6857 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8265 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.6633 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.51 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7166 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.116 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1672 -DE/DX = 0.0 ! ! A19 A(12,11,14) 117.8081 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.7992 -DE/DX = 0.0 ! ! A21 A(11,12,17) 97.2059 -DE/DX = 0.0 ! ! A22 A(13,12,17) 107.5845 -DE/DX = 0.0 ! ! A23 A(4,14,11) 114.6758 -DE/DX = 0.0 ! ! A24 A(4,14,15) 110.5087 -DE/DX = 0.0 ! ! A25 A(4,14,16) 111.8373 -DE/DX = 0.0 ! ! A26 A(11,14,15) 107.8471 -DE/DX = 0.0 ! ! A27 A(11,14,16) 102.1955 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.375 -DE/DX = 0.0 ! ! A29 A(3,17,12) 113.7011 -DE/DX = 0.0 ! ! A30 A(3,17,18) 109.6289 -DE/DX = 0.0 ! ! A31 A(3,17,19) 110.9492 -DE/DX = 0.0 ! ! A32 A(12,17,18) 107.4265 -DE/DX = 0.0 ! ! A33 A(12,17,19) 108.6085 -DE/DX = 0.0 ! ! A34 A(18,17,19) 106.1983 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0128 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.839 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.8659 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0396 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1051 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9526 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7737 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0739 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0068 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 178.8735 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.833 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -1.3003 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0922 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -178.3811 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -178.8984 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 2.8127 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 158.0225 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -81.7248 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 35.2553 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -23.1562 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 97.0966 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -145.9234 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1868 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.6839 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 178.5947 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -1.276 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) -13.4854 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 108.6523 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -129.2425 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) 168.1808 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -69.6815 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 52.4237 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.193 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.9595 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.6778 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1696 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) 50.6751 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) -60.9891 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) 48.5888 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) -74.9826 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) 169.7936 -DE/DX = 0.0 ! ! D42 D(11,12,17,3) 45.6023 -DE/DX = 0.0 ! ! D43 D(11,12,17,18) -75.8852 -DE/DX = 0.0 ! ! D44 D(11,12,17,19) 169.6459 -DE/DX = 0.0 ! ! D45 D(13,12,17,3) -67.865 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 170.6474 -DE/DX = 0.0 ! ! D47 D(13,12,17,19) 56.1786 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311526 0.171340 0.000000 2 6 0 -0.927725 -0.411868 -0.255577 3 6 0 -2.087506 0.379485 -0.372813 4 6 0 -1.983754 1.772992 -0.228926 5 6 0 -0.728472 2.351598 0.030707 6 6 0 0.413069 1.560333 0.142987 7 1 0 1.199652 -0.451991 0.090438 8 1 0 -1.000746 -1.492911 -0.363174 9 1 0 -0.646413 3.432008 0.147848 10 1 0 1.379171 2.019445 0.343428 11 8 0 -4.354070 2.130621 -0.820481 12 16 0 -4.848624 0.646276 -0.188869 13 8 0 -4.872837 0.712890 1.273409 14 6 0 -3.158904 2.710967 -0.299346 15 1 0 -3.390477 3.121610 0.707703 16 1 0 -2.977232 3.548742 -1.006177 17 6 0 -3.374220 -0.310564 -0.672241 18 1 0 -3.447526 -0.506087 -1.761994 19 1 0 -3.417326 -1.300906 -0.176898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393267 0.000000 3 C 2.436733 1.408927 0.000000 4 C 2.808203 2.426833 1.404753 0.000000 5 C 2.415795 2.785391 2.428792 1.406388 0.000000 6 C 1.400021 2.417883 2.813064 2.434811 1.393493 7 H 1.088801 2.155706 3.422187 3.897001 3.403137 8 H 2.150275 1.088836 2.164950 3.413276 3.874213 9 H 3.401685 3.875212 3.415514 2.163972 1.089836 10 H 2.161782 3.404682 3.901323 3.420174 2.156451 11 O 5.126379 4.303860 2.898999 2.469055 3.730725 12 S 5.185401 4.061720 2.780069 3.078729 4.464526 13 O 5.365861 4.377989 3.252580 3.424562 4.626601 14 C 4.310823 3.838251 2.566924 1.505235 2.478927 15 H 4.786414 4.413448 3.222499 2.162155 2.852633 16 H 4.820287 4.522202 3.352156 2.178166 2.750492 17 C 3.777415 2.483789 1.490456 2.543841 3.818537 18 H 4.206424 2.937272 2.136286 3.112415 4.332828 19 H 4.012872 2.644748 2.151864 3.392150 4.540245 6 7 8 9 10 6 C 0.000000 7 H 2.161232 0.000000 8 H 3.402554 2.476092 0.000000 9 H 2.150742 4.300779 4.964023 0.000000 10 H 1.088262 2.490829 4.301155 2.477211 0.000000 11 O 4.896847 6.192212 4.958215 4.046973 5.851247 12 S 5.350798 6.153523 4.405981 5.052946 6.399560 13 O 5.471455 6.295355 4.747320 5.150063 6.454421 14 C 3.778705 5.399375 4.725919 2.651885 4.635244 15 H 4.150115 5.849865 5.305789 2.817742 4.908870 16 H 4.094935 5.886832 5.453276 2.603482 4.810242 17 C 4.302140 4.639179 2.669615 4.703225 5.390292 18 H 4.775274 5.003068 2.986177 5.196376 5.840216 19 H 4.791758 4.701979 2.431342 5.493987 5.856778 11 12 13 14 15 11 O 0.000000 12 S 1.687246 0.000000 13 O 2.581367 1.463995 0.000000 14 C 1.427167 2.670264 3.066502 0.000000 15 H 2.060562 3.009537 2.884328 1.111936 0.000000 16 H 1.985254 3.548860 4.102668 1.111072 1.814001 17 C 2.634666 1.822926 2.660614 3.052059 3.699233 18 H 2.942872 2.401195 3.568065 3.545713 4.388946 19 H 3.614840 2.416666 2.877026 4.022052 4.510198 16 17 18 19 16 H 0.000000 17 C 3.894015 0.000000 18 H 4.151394 1.109579 0.000000 19 H 4.939683 1.108152 1.773465 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 2.958231 -0.860525 0.128961 2 6 0 1.718980 -1.443733 -0.126616 3 6 0 0.559199 -0.652380 -0.243852 4 6 0 0.662951 0.741127 -0.099965 5 6 0 1.918233 1.319733 0.159668 6 6 0 3.059774 0.528468 0.271948 7 1 0 3.846357 -1.483856 0.219399 8 1 0 1.645959 -2.524776 -0.234213 9 1 0 2.000292 2.400143 0.276809 10 1 0 4.025876 0.987580 0.472389 11 8 0 -1.707365 1.098756 -0.691520 12 16 0 -2.201919 -0.385589 -0.059908 13 8 0 -2.226132 -0.318975 1.402370 14 6 0 -0.512199 1.679102 -0.170385 15 1 0 -0.743772 2.089745 0.836664 16 1 0 -0.330527 2.516877 -0.877216 17 6 0 -0.727515 -1.342429 -0.543280 18 1 0 -0.800821 -1.537952 -1.633033 19 1 0 -0.770621 -2.332771 -0.047937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1491061 0.7368295 0.6155089 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,0.31152648,0.17133956,0.|C,-0.92772452,-0.4118684 4,-0.255577|C,-2.08750552,0.37948456,-0.372813|C,-1.98375352,1.7729915 6,-0.228926|C,-0.72847152,2.35159756,0.030707|C,0.41306948,1.56033256, 0.142987|H,1.19965248,-0.45199144,0.090438|H,-1.00074552,-1.49291144,- 0.363174|H,-0.64641252,3.43200756,0.147848|H,1.37917148,2.01944456,0.3 43428|O,-4.35406952,2.13062056,-0.820481|S,-4.84862352,0.64627556,-0.1 88869|O,-4.87283652,0.71288956,1.273409|C,-3.15890352,2.71096656,-0.29 9346|H,-3.39047652,3.12160956,0.707703|H,-2.97723152,3.54874156,-1.006 177|C,-3.37421952,-0.31056444,-0.672241|H,-3.44752552,-0.50608744,-1.7 61994|H,-3.41732552,-1.30090644,-0.176898||Version=EM64W-G09RevD.01|St ate=1-A|HF=-0.0780083|RMSD=6.357e-009|RMSF=7.880e-006|Dipole=0.5685889 ,-0.3634005,-1.048995|PG=C01 [X(C8H8O2S1)]||@ MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 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 20:20:44 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.31152648,0.17133956,0. C,0,-0.92772452,-0.41186844,-0.255577 C,0,-2.08750552,0.37948456,-0.372813 C,0,-1.98375352,1.77299156,-0.228926 C,0,-0.72847152,2.35159756,0.030707 C,0,0.41306948,1.56033256,0.142987 H,0,1.19965248,-0.45199144,0.090438 H,0,-1.00074552,-1.49291144,-0.363174 H,0,-0.64641252,3.43200756,0.147848 H,0,1.37917148,2.01944456,0.343428 O,0,-4.35406952,2.13062056,-0.820481 S,0,-4.84862352,0.64627556,-0.188869 O,0,-4.87283652,0.71288956,1.273409 C,0,-3.15890352,2.71096656,-0.299346 H,0,-3.39047652,3.12160956,0.707703 H,0,-2.97723152,3.54874156,-1.006177 C,0,-3.37421952,-0.31056444,-0.672241 H,0,-3.44752552,-0.50608744,-1.761994 H,0,-3.41732552,-1.30090644,-0.176898 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4089 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6872 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.4272 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.464 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.8229 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1119 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1096 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1082 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9034 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0741 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0224 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8188 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.5624 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.6186 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.1996 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 117.8602 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 122.9298 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5347 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 123.7589 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 116.6857 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8265 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.6633 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.51 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7166 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.116 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.1672 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 117.8081 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 109.7992 calculate D2E/DX2 analytically ! ! A21 A(11,12,17) 97.2059 calculate D2E/DX2 analytically ! ! A22 A(13,12,17) 107.5845 calculate D2E/DX2 analytically ! ! A23 A(4,14,11) 114.6758 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 110.5087 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 111.8373 calculate D2E/DX2 analytically ! ! A26 A(11,14,15) 107.8471 calculate D2E/DX2 analytically ! ! A27 A(11,14,16) 102.1955 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.375 calculate D2E/DX2 analytically ! ! A29 A(3,17,12) 113.7011 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 109.6289 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 110.9492 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 107.4265 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 108.6085 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 106.1983 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0128 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.839 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.8659 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0396 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1051 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9526 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7737 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0739 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0068 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 178.8735 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.833 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -1.3003 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0922 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -178.3811 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -178.8984 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) 2.8127 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) 158.0225 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) -81.7248 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) 35.2553 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) -23.1562 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 97.0966 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -145.9234 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1868 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.6839 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 178.5947 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -1.276 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,11) -13.4854 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) 108.6523 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -129.2425 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,11) 168.1808 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -69.6815 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 52.4237 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.193 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.9595 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.6778 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.1696 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,13) 50.6751 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,17) -60.9891 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,4) 48.5888 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) -74.9826 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,16) 169.7936 calculate D2E/DX2 analytically ! ! D42 D(11,12,17,3) 45.6023 calculate D2E/DX2 analytically ! ! D43 D(11,12,17,18) -75.8852 calculate D2E/DX2 analytically ! ! D44 D(11,12,17,19) 169.6459 calculate D2E/DX2 analytically ! ! D45 D(13,12,17,3) -67.865 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,18) 170.6474 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,19) 56.1786 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 0.311526 0.171340 0.000000 2 6 0 -0.927725 -0.411868 -0.255577 3 6 0 -2.087506 0.379485 -0.372813 4 6 0 -1.983754 1.772992 -0.228926 5 6 0 -0.728472 2.351598 0.030707 6 6 0 0.413069 1.560333 0.142987 7 1 0 1.199652 -0.451991 0.090438 8 1 0 -1.000746 -1.492911 -0.363174 9 1 0 -0.646413 3.432008 0.147848 10 1 0 1.379171 2.019445 0.343428 11 8 0 -4.354070 2.130621 -0.820481 12 16 0 -4.848624 0.646276 -0.188869 13 8 0 -4.872837 0.712890 1.273409 14 6 0 -3.158904 2.710967 -0.299346 15 1 0 -3.390477 3.121610 0.707703 16 1 0 -2.977232 3.548742 -1.006177 17 6 0 -3.374220 -0.310564 -0.672241 18 1 0 -3.447526 -0.506087 -1.761994 19 1 0 -3.417326 -1.300906 -0.176898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393267 0.000000 3 C 2.436733 1.408927 0.000000 4 C 2.808203 2.426833 1.404753 0.000000 5 C 2.415795 2.785391 2.428792 1.406388 0.000000 6 C 1.400021 2.417883 2.813064 2.434811 1.393493 7 H 1.088801 2.155706 3.422187 3.897001 3.403137 8 H 2.150275 1.088836 2.164950 3.413276 3.874213 9 H 3.401685 3.875212 3.415514 2.163972 1.089836 10 H 2.161782 3.404682 3.901323 3.420174 2.156451 11 O 5.126379 4.303860 2.898999 2.469055 3.730725 12 S 5.185401 4.061720 2.780069 3.078729 4.464526 13 O 5.365861 4.377989 3.252580 3.424562 4.626601 14 C 4.310823 3.838251 2.566924 1.505235 2.478927 15 H 4.786414 4.413448 3.222499 2.162155 2.852633 16 H 4.820287 4.522202 3.352156 2.178166 2.750492 17 C 3.777415 2.483789 1.490456 2.543841 3.818537 18 H 4.206424 2.937272 2.136286 3.112415 4.332828 19 H 4.012872 2.644748 2.151864 3.392150 4.540245 6 7 8 9 10 6 C 0.000000 7 H 2.161232 0.000000 8 H 3.402554 2.476092 0.000000 9 H 2.150742 4.300779 4.964023 0.000000 10 H 1.088262 2.490829 4.301155 2.477211 0.000000 11 O 4.896847 6.192212 4.958215 4.046973 5.851247 12 S 5.350798 6.153523 4.405981 5.052946 6.399560 13 O 5.471455 6.295355 4.747320 5.150063 6.454421 14 C 3.778705 5.399375 4.725919 2.651885 4.635244 15 H 4.150115 5.849865 5.305789 2.817742 4.908870 16 H 4.094935 5.886832 5.453276 2.603482 4.810242 17 C 4.302140 4.639179 2.669615 4.703225 5.390292 18 H 4.775274 5.003068 2.986177 5.196376 5.840216 19 H 4.791758 4.701979 2.431342 5.493987 5.856778 11 12 13 14 15 11 O 0.000000 12 S 1.687246 0.000000 13 O 2.581367 1.463995 0.000000 14 C 1.427167 2.670264 3.066502 0.000000 15 H 2.060562 3.009537 2.884328 1.111936 0.000000 16 H 1.985254 3.548860 4.102668 1.111072 1.814001 17 C 2.634666 1.822926 2.660614 3.052059 3.699233 18 H 2.942872 2.401195 3.568065 3.545713 4.388946 19 H 3.614840 2.416666 2.877026 4.022052 4.510198 16 17 18 19 16 H 0.000000 17 C 3.894015 0.000000 18 H 4.151394 1.109579 0.000000 19 H 4.939683 1.108152 1.773465 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 2.958231 -0.860525 0.128961 2 6 0 1.718980 -1.443733 -0.126616 3 6 0 0.559199 -0.652380 -0.243852 4 6 0 0.662951 0.741127 -0.099965 5 6 0 1.918233 1.319733 0.159668 6 6 0 3.059774 0.528468 0.271948 7 1 0 3.846357 -1.483856 0.219399 8 1 0 1.645959 -2.524776 -0.234213 9 1 0 2.000292 2.400143 0.276809 10 1 0 4.025876 0.987580 0.472389 11 8 0 -1.707365 1.098756 -0.691520 12 16 0 -2.201919 -0.385589 -0.059908 13 8 0 -2.226132 -0.318975 1.402370 14 6 0 -0.512199 1.679102 -0.170385 15 1 0 -0.743772 2.089745 0.836664 16 1 0 -0.330527 2.516877 -0.877216 17 6 0 -0.727515 -1.342429 -0.543280 18 1 0 -0.800821 -1.537952 -1.633033 19 1 0 -0.770621 -2.332771 -0.047937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1491061 0.7368295 0.6155089 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 343.1180540385 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\endo.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) = -0.780082598434E-01 A.U. after 2 cycles NFock= 1 Conv=0.62D-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=2.54D-01 Max=2.86D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.40D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16459 -1.10358 -1.06583 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92042 -0.86109 -0.81016 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58771 -0.57237 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52654 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09007 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119030 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201250 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896914 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092854 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142135 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158025 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 0.854401 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847928 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852360 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850817 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572273 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784040 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 6.691621 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019403 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852899 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844778 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.607000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805163 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 0.807109 Mulliken charges: 1 1 C -0.119030 2 C -0.201250 3 C 0.103086 4 C -0.092854 5 C -0.142135 6 C -0.158025 7 H 0.145599 8 H 0.152072 9 H 0.147640 10 H 0.149183 11 O -0.572273 12 S 1.215960 13 O -0.691621 14 C -0.019403 15 H 0.147101 16 H 0.155222 17 C -0.607000 18 H 0.194837 19 H 0.192891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026569 2 C -0.049178 3 C 0.103086 4 C -0.092854 5 C 0.005506 6 C -0.008842 11 O -0.572273 12 S 1.215960 13 O -0.691621 14 C 0.282920 17 C -0.219272 APT charges: 1 1 C -0.133467 2 C -0.242717 3 C 0.192424 4 C -0.109893 5 C -0.124367 6 C -0.241874 7 H 0.180706 8 H 0.178507 9 H 0.170481 10 H 0.188379 11 O -0.781161 12 S 1.564518 13 O -0.775302 14 C 0.083933 15 H 0.113374 16 H 0.131727 17 C -0.813902 18 H 0.200778 19 H 0.217869 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047239 2 C -0.064210 3 C 0.192424 4 C -0.109893 5 C 0.046114 6 C -0.053495 11 O -0.781161 12 S 1.564518 13 O -0.775302 14 C 0.329034 17 C -0.395255 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4452 Y= -0.9237 Z= -2.6663 Tot= 3.1703 N-N= 3.431180540385D+02 E-N=-6.145668007539D+02 KE=-3.440773124917D+01 Exact polarizability: 119.863 -0.593 102.527 1.160 0.675 50.079 Approx polarizability: 87.936 0.844 93.851 2.976 0.606 44.280 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 --- -1.6890 -0.2908 -0.0873 0.1383 1.5847 1.8919 Low frequencies --- 27.8892 97.2477 141.3858 Diagonal vibrational polarizability: 185.1554823 48.8932269 58.9727332 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 -- 27.8882 97.2476 141.3858 Red. masses -- 4.1171 5.3623 2.9710 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7079 9.0744 11.3878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.13 -0.01 -0.02 0.14 -0.04 0.00 0.07 2 6 -0.05 -0.01 0.02 -0.04 -0.01 0.22 -0.04 -0.02 0.12 3 6 -0.03 0.01 -0.09 0.01 0.03 0.05 -0.03 -0.01 0.03 4 6 -0.02 0.01 -0.09 0.05 0.04 -0.08 -0.03 -0.01 0.02 5 6 -0.04 -0.01 0.03 0.09 0.03 -0.24 -0.02 0.01 -0.09 6 6 -0.06 -0.03 0.14 0.06 0.00 -0.14 -0.02 0.01 -0.09 7 1 -0.09 -0.04 0.22 -0.05 -0.05 0.28 -0.05 -0.01 0.14 8 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.21 9 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 10 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 11 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 12 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 13 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.18 0.11 -0.03 14 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 15 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 16 1 -0.01 -0.11 -0.37 0.00 0.03 -0.04 -0.10 0.19 0.50 17 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 18 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 19 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 4 5 6 A A A Frequencies -- 225.4883 254.8371 294.4210 Red. masses -- 3.1012 3.3823 7.3300 Frc consts -- 0.0929 0.1294 0.3744 IR Inten -- 5.3595 3.3181 19.5920 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 0.06 0.00 2 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 0.16 -0.08 0.05 3 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 0.08 -0.19 -0.01 4 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 5 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 6 6 0.02 0.01 -0.15 -0.06 0.01 0.01 -0.02 0.07 -0.02 7 1 0.05 0.03 -0.38 -0.04 0.02 0.00 0.19 0.16 -0.01 8 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 0.27 -0.09 0.12 9 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 10 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 11 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 12 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 13 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 14 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 15 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 16 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.08 -0.23 -0.21 17 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 0.04 -0.08 -0.09 18 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 19 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 -0.06 -0.11 -0.17 7 8 9 A A A Frequencies -- 338.9706 393.0143 410.1011 Red. masses -- 5.8881 9.0075 2.4850 Frc consts -- 0.3986 0.8197 0.2462 IR Inten -- 20.3690 26.2720 12.1372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.14 -0.02 -0.19 0.04 0.02 -0.02 0.00 0.06 2 6 -0.15 0.05 -0.01 -0.13 -0.05 0.00 0.02 0.00 -0.16 3 6 -0.03 0.22 0.02 -0.09 -0.05 -0.13 -0.03 -0.03 0.18 4 6 0.01 0.21 0.03 -0.12 -0.04 0.00 -0.05 -0.03 0.20 5 6 0.11 0.02 0.02 -0.20 0.03 0.02 0.00 0.01 -0.15 6 6 0.02 -0.14 -0.01 -0.20 0.05 -0.11 -0.03 0.00 0.03 7 1 -0.16 -0.24 -0.04 -0.17 0.08 0.13 -0.02 0.00 0.12 8 1 -0.32 0.06 -0.03 -0.10 -0.06 0.08 0.09 0.04 -0.55 9 1 0.28 0.01 0.05 -0.25 0.03 0.11 0.06 0.05 -0.54 10 1 0.08 -0.26 -0.02 -0.18 0.07 -0.24 -0.03 0.01 0.05 11 8 -0.10 -0.02 0.16 0.25 0.01 0.01 0.02 0.00 0.00 12 16 0.07 -0.19 -0.06 0.31 -0.01 0.07 0.01 0.00 -0.01 13 8 0.02 0.16 -0.08 -0.22 0.02 0.04 0.01 0.00 -0.01 14 6 -0.07 0.13 -0.01 0.09 0.17 0.05 0.01 0.03 0.00 15 1 -0.04 0.26 -0.07 0.09 0.24 0.01 -0.05 0.26 -0.12 16 1 -0.20 0.02 -0.18 0.16 0.14 0.03 0.12 -0.14 -0.17 17 6 0.10 0.00 0.05 0.02 -0.20 -0.10 0.00 0.00 0.00 18 1 0.18 -0.19 0.08 -0.12 -0.14 -0.10 0.11 0.19 -0.05 19 1 0.26 0.04 0.18 0.07 -0.24 -0.19 -0.06 -0.08 -0.18 10 11 12 A A A Frequencies -- 437.0448 454.8138 568.7190 Red. masses -- 6.2508 2.7006 6.2537 Frc consts -- 0.7035 0.3291 1.1917 IR Inten -- 21.7462 1.4293 1.5845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.08 0.02 -0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 -0.03 0.06 0.01 -0.08 0.03 0.31 0.07 3 6 -0.14 -0.02 -0.12 0.06 0.02 -0.12 -0.18 0.00 -0.05 4 6 0.11 -0.05 0.06 -0.04 0.00 0.12 -0.14 0.01 0.03 5 6 0.07 0.07 0.06 -0.01 -0.04 0.09 0.04 -0.29 -0.06 6 6 0.10 0.14 -0.07 0.05 -0.02 -0.19 0.25 -0.03 0.08 7 1 -0.17 0.06 0.25 -0.04 -0.08 0.57 0.09 -0.17 -0.13 8 1 0.02 0.09 -0.02 0.04 0.02 -0.19 0.05 0.28 0.11 9 1 -0.05 0.07 0.12 0.00 -0.06 0.23 0.06 -0.26 -0.17 10 1 0.15 0.09 -0.24 0.10 0.04 -0.56 0.14 0.14 0.14 11 8 0.22 -0.13 0.17 -0.07 0.01 -0.05 -0.01 0.06 -0.06 12 16 -0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 -0.01 0.03 13 8 0.09 0.07 -0.04 -0.01 -0.01 0.02 -0.03 0.00 0.03 14 6 0.21 -0.03 0.02 -0.06 -0.01 0.00 -0.08 0.16 0.02 15 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 -0.14 0.18 -0.01 16 1 0.16 -0.22 -0.25 0.02 -0.08 -0.07 -0.02 0.15 0.03 17 6 -0.16 -0.11 -0.05 0.03 0.03 0.00 -0.10 -0.21 -0.10 18 1 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 -0.16 -0.22 -0.09 19 1 -0.08 -0.04 0.09 0.07 0.10 0.16 -0.06 -0.21 -0.12 13 14 15 A A A Frequencies -- 613.8681 639.2338 663.1814 Red. masses -- 6.2070 3.4208 5.8266 Frc consts -- 1.3781 0.8236 1.5098 IR Inten -- 36.0356 26.2131 68.2260 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.01 0.02 -0.01 0.08 -0.02 0.00 -0.06 2 6 0.15 -0.04 0.05 0.03 0.01 -0.08 0.02 -0.10 0.06 3 6 0.14 0.03 -0.09 -0.03 -0.03 0.19 0.08 0.00 -0.19 4 6 -0.17 0.06 -0.02 0.00 0.02 -0.22 0.01 -0.04 0.19 5 6 -0.18 -0.07 -0.07 -0.06 -0.05 0.07 0.02 0.07 -0.05 6 6 -0.19 -0.10 -0.02 -0.01 0.00 -0.08 -0.05 0.02 0.05 7 1 0.28 0.02 0.01 0.00 -0.01 0.22 0.05 0.09 -0.12 8 1 0.02 -0.05 0.24 0.09 0.04 -0.36 -0.01 -0.12 0.34 9 1 -0.07 -0.08 -0.04 -0.10 -0.07 0.39 0.05 0.09 -0.32 10 1 -0.30 0.09 0.10 -0.02 0.06 -0.20 -0.04 -0.04 0.13 11 8 0.21 -0.17 0.10 0.07 0.14 -0.04 0.03 0.32 -0.17 12 16 -0.13 0.02 -0.02 -0.05 -0.10 0.01 -0.09 -0.18 0.05 13 8 0.05 0.02 -0.02 0.02 -0.01 0.00 0.00 -0.01 0.05 14 6 -0.03 0.24 0.07 0.06 0.12 -0.04 0.08 0.08 0.03 15 1 -0.03 0.48 -0.05 0.19 -0.14 0.10 0.03 0.23 -0.06 16 1 -0.13 0.07 -0.18 0.00 0.32 0.19 0.46 0.01 0.02 17 6 0.08 0.08 0.01 -0.03 0.00 0.10 0.01 0.03 -0.02 18 1 0.05 0.06 0.02 0.11 0.34 0.00 -0.12 -0.21 0.04 19 1 0.12 0.12 0.07 -0.06 -0.15 -0.23 0.17 0.10 0.20 16 17 18 A A A Frequencies -- 746.9629 792.7572 828.0977 Red. masses -- 4.9302 1.2672 4.6027 Frc consts -- 1.6207 0.4692 1.8596 IR Inten -- 22.7485 47.8039 13.0703 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 2 6 0.03 -0.05 0.01 0.00 0.02 0.05 0.02 0.28 0.01 3 6 0.03 0.01 0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 4 6 0.06 0.08 -0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 5 6 0.06 0.16 0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 6 6 -0.06 -0.03 -0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 7 1 0.07 0.02 -0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 8 1 0.03 -0.03 -0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 9 1 0.17 0.15 -0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 10 1 0.03 -0.13 -0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 11 8 -0.03 0.03 -0.02 0.01 0.00 0.01 0.02 0.06 0.00 12 16 -0.12 0.08 0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 13 8 -0.02 0.01 0.06 0.00 0.00 0.01 -0.01 0.00 0.01 14 6 -0.01 0.06 -0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 15 1 -0.02 -0.06 0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 16 1 -0.11 0.15 0.08 -0.03 0.06 0.06 0.26 -0.22 0.01 17 6 0.21 -0.38 -0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 18 1 0.31 -0.39 -0.14 -0.04 -0.16 0.01 0.03 -0.14 -0.02 19 1 0.22 -0.32 -0.15 -0.01 0.15 0.17 0.02 0.04 0.07 19 20 21 A A A Frequencies -- 854.8498 873.4925 897.5118 Red. masses -- 1.9668 2.7195 1.4066 Frc consts -- 0.8468 1.2225 0.6676 IR Inten -- 41.3629 16.6124 10.1589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.02 0.10 -0.03 0.01 0.02 0.01 -0.06 2 6 -0.03 -0.01 0.02 0.06 -0.09 0.04 0.02 -0.01 -0.09 3 6 0.00 0.02 0.09 -0.02 -0.09 0.05 -0.01 -0.01 0.05 4 6 -0.04 -0.03 -0.02 0.06 0.05 0.01 0.00 0.00 0.00 5 6 -0.02 -0.10 -0.05 0.06 0.15 -0.02 -0.02 -0.01 0.09 6 6 0.05 0.04 -0.04 -0.01 -0.02 -0.04 0.00 0.00 0.03 7 1 -0.10 -0.01 0.11 0.16 0.07 0.05 -0.05 -0.02 0.43 8 1 0.00 0.02 -0.20 0.19 -0.07 -0.25 -0.06 -0.06 0.51 9 1 -0.15 -0.12 0.26 0.11 0.10 0.31 0.09 0.05 -0.53 10 1 -0.03 0.03 0.32 -0.03 -0.08 0.26 0.03 0.02 -0.18 11 8 0.03 0.00 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.02 12 16 -0.02 -0.01 0.01 0.04 -0.03 0.00 0.00 -0.01 0.00 13 8 -0.02 0.01 0.05 -0.01 0.00 0.01 -0.01 0.00 0.02 14 6 0.02 -0.02 0.01 -0.06 0.11 0.00 0.01 0.03 -0.06 15 1 0.04 0.00 0.00 -0.12 0.08 -0.01 0.04 -0.19 0.05 16 1 0.05 -0.04 -0.01 -0.16 0.12 0.01 -0.11 0.19 0.12 17 6 0.10 0.10 -0.15 -0.22 0.03 -0.11 -0.02 0.02 -0.05 18 1 0.38 -0.47 -0.03 -0.22 -0.38 -0.02 0.12 -0.18 -0.02 19 1 0.02 0.33 0.40 -0.43 0.16 0.22 -0.12 0.10 0.11 22 23 24 A A A Frequencies -- 943.8659 971.1746 984.4314 Red. masses -- 1.6088 1.7347 1.7162 Frc consts -- 0.8444 0.9640 0.9799 IR Inten -- 2.2915 8.7342 0.4715 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.04 0.02 0.00 -0.10 0.02 0.01 -0.13 2 6 -0.02 -0.01 0.10 -0.01 -0.01 0.09 -0.01 -0.01 0.07 3 6 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 -0.01 0.08 0.02 0.01 -0.12 -0.01 0.00 0.06 5 6 -0.02 -0.02 0.05 0.00 0.00 0.10 0.01 0.00 -0.11 6 6 0.02 0.01 -0.09 0.00 0.00 0.00 -0.02 -0.01 0.15 7 1 -0.04 -0.01 0.19 -0.08 -0.05 0.47 -0.09 -0.04 0.52 8 1 0.08 0.04 -0.47 0.06 0.04 -0.41 0.04 0.02 -0.25 9 1 0.03 0.01 -0.29 0.08 0.05 -0.43 -0.08 -0.05 0.43 10 1 -0.09 -0.03 0.50 0.02 -0.02 -0.01 0.09 0.06 -0.58 11 8 0.00 -0.01 0.03 0.01 0.02 -0.03 0.00 -0.01 0.01 12 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 0.04 0.03 -0.11 -0.05 -0.04 0.13 0.02 0.01 -0.05 15 1 0.05 -0.35 0.08 -0.01 0.38 -0.08 -0.01 -0.14 0.03 16 1 -0.12 0.29 0.22 0.10 -0.33 -0.25 -0.03 0.12 0.09 17 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 0.10 0.02 -0.04 0.01 0.00 -0.06 0.02 0.01 19 1 0.15 -0.04 -0.05 0.01 -0.01 0.00 0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1058.0170 1070.2113 1092.8929 Red. masses -- 2.3465 5.3088 1.7035 Frc consts -- 1.5476 3.5825 1.1988 IR Inten -- 95.0322 124.7153 40.0502 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.00 0.05 0.18 0.02 -0.01 -0.05 -0.01 2 6 -0.08 0.04 0.02 -0.17 0.05 -0.03 0.04 0.00 0.03 3 6 0.06 -0.07 -0.09 0.11 -0.17 0.03 -0.02 0.04 -0.07 4 6 0.05 0.05 0.03 0.12 0.16 0.02 -0.03 -0.05 0.00 5 6 -0.07 0.01 -0.01 -0.17 0.00 -0.03 0.05 0.02 0.01 6 6 0.01 -0.08 -0.01 0.04 -0.19 -0.01 0.00 0.05 0.00 7 1 -0.12 -0.14 -0.03 -0.27 -0.29 -0.07 0.05 0.03 0.00 8 1 0.13 0.04 -0.10 0.38 0.00 0.10 -0.16 0.03 -0.10 9 1 0.15 -0.01 -0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 10 1 -0.07 0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 11 8 -0.01 0.00 0.00 0.06 0.05 0.02 0.00 0.00 0.00 12 16 0.00 -0.01 -0.09 -0.01 0.00 0.14 0.00 0.00 0.08 13 8 -0.01 0.01 0.19 0.01 -0.01 -0.27 0.00 0.00 -0.13 14 6 0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 15 1 -0.03 -0.01 -0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 16 1 -0.06 0.01 -0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 17 6 0.00 -0.01 0.06 0.06 0.00 -0.04 -0.01 -0.01 0.03 18 1 0.66 0.12 -0.05 -0.15 -0.10 0.02 0.71 0.06 -0.04 19 1 -0.58 -0.05 -0.08 -0.16 0.09 0.13 -0.59 0.01 -0.02 28 29 30 A A A Frequencies -- 1114.4593 1151.4904 1155.3961 Red. masses -- 5.7730 1.2209 1.3540 Frc consts -- 4.2245 0.9538 1.0650 IR Inten -- 37.1393 4.8683 4.0849 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 -0.01 0.03 0.00 -0.07 0.06 -0.01 2 6 0.02 -0.11 -0.01 0.00 -0.04 0.00 0.05 0.05 0.01 3 6 0.05 0.09 0.00 0.01 0.04 0.01 -0.02 0.00 -0.01 4 6 -0.10 0.10 0.04 -0.01 0.06 -0.03 -0.03 -0.01 0.01 5 6 0.01 0.00 -0.01 0.01 -0.05 0.00 0.04 -0.05 0.00 6 6 0.09 0.05 0.02 -0.01 0.00 0.00 -0.08 -0.05 -0.02 7 1 0.08 0.05 0.02 0.18 0.30 0.06 0.17 0.40 0.06 8 1 -0.24 -0.07 -0.05 -0.03 -0.03 -0.02 0.48 0.02 0.08 9 1 -0.07 0.01 0.03 0.28 -0.07 0.01 0.39 -0.09 0.06 10 1 0.07 0.07 0.02 -0.08 0.15 0.00 0.16 -0.52 -0.02 11 8 0.28 0.18 0.09 0.01 0.00 0.05 0.01 0.01 -0.01 12 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.33 -0.26 -0.15 0.00 -0.04 -0.03 -0.02 -0.02 0.00 15 1 0.26 -0.10 0.00 -0.59 -0.07 -0.14 0.19 0.01 0.04 16 1 -0.61 -0.10 -0.18 0.58 0.00 0.17 -0.16 -0.01 -0.04 17 6 -0.09 -0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 0.01 18 1 0.05 -0.05 -0.01 0.04 -0.06 0.00 0.09 0.00 0.00 19 1 -0.03 -0.10 -0.12 0.01 -0.05 -0.07 0.02 0.00 -0.01 31 32 33 A A A Frequencies -- 1162.4903 1204.4427 1234.9819 Red. masses -- 1.3676 1.1579 1.1517 Frc consts -- 1.0889 0.9897 1.0349 IR Inten -- 22.1906 39.4281 44.0759 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.01 0.03 0.00 2 6 -0.02 -0.06 -0.01 -0.01 -0.02 0.00 -0.02 0.02 0.00 3 6 0.00 0.06 0.00 -0.03 0.00 -0.02 0.06 -0.01 0.01 4 6 0.02 0.06 0.03 0.02 -0.01 0.00 0.01 0.03 0.00 5 6 0.01 -0.07 -0.01 0.00 0.01 0.00 -0.05 -0.01 -0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 7 1 0.26 0.38 0.08 -0.06 -0.12 -0.02 0.14 0.21 0.04 8 1 -0.27 -0.03 -0.05 0.27 -0.04 0.02 -0.35 0.05 -0.05 9 1 0.26 -0.09 0.05 -0.05 0.01 -0.01 -0.28 0.01 -0.04 10 1 -0.24 0.48 0.01 -0.07 0.15 0.00 0.19 -0.39 0.00 11 8 -0.04 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 13 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.07 -0.01 0.04 -0.01 0.01 0.00 0.02 0.01 0.01 15 1 0.42 0.00 0.11 0.02 -0.01 0.01 -0.04 -0.08 0.03 16 1 -0.29 -0.07 -0.13 -0.03 -0.01 -0.02 0.01 -0.05 -0.07 17 6 -0.03 -0.02 0.00 -0.07 0.07 0.04 0.04 0.04 0.02 18 1 0.02 -0.05 0.00 0.40 -0.48 0.09 -0.24 -0.42 0.12 19 1 -0.10 -0.04 -0.06 0.45 -0.22 -0.46 -0.27 -0.16 -0.39 34 35 36 A A A Frequencies -- 1242.7112 1245.3379 1275.8116 Red. masses -- 1.1668 1.2188 1.4365 Frc consts -- 1.0617 1.1136 1.3776 IR Inten -- 19.1337 4.0876 45.7059 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.03 -0.01 -0.01 0.05 0.04 0.01 2 6 -0.05 0.01 -0.01 0.05 0.00 0.01 -0.01 -0.03 0.00 3 6 -0.03 -0.04 -0.01 0.03 0.03 0.01 0.06 -0.01 0.01 4 6 0.06 -0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 0.03 -0.01 6 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 7 1 0.24 0.32 0.07 -0.21 -0.28 -0.06 -0.02 -0.06 -0.01 8 1 -0.14 0.01 -0.02 0.02 0.00 0.00 -0.32 0.00 -0.05 9 1 -0.27 0.02 -0.04 0.29 -0.03 0.05 0.20 0.01 0.04 10 1 0.04 -0.08 0.00 -0.03 0.06 0.00 0.22 -0.35 0.00 11 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -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 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 15 1 -0.14 0.48 -0.25 0.18 0.47 -0.18 0.48 0.03 0.10 16 1 -0.27 0.31 0.33 0.00 0.30 0.42 0.41 0.01 0.14 17 6 -0.01 0.00 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.02 18 1 0.17 0.11 -0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 19 1 0.26 0.04 0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 37 38 39 A A A Frequencies -- 1282.1188 1304.2876 1347.7778 Red. masses -- 2.0763 1.3125 4.2165 Frc consts -- 2.0109 1.3156 4.5127 IR Inten -- 32.9104 16.4995 1.8366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.14 0.11 -0.01 2 6 -0.01 0.06 0.00 0.06 0.00 0.01 0.14 0.11 0.03 3 6 -0.06 -0.13 -0.02 0.04 -0.01 0.00 0.24 0.05 0.05 4 6 0.05 -0.16 -0.01 -0.04 -0.01 -0.01 0.21 -0.05 0.03 5 6 0.03 0.05 0.01 -0.03 -0.01 0.00 0.10 -0.15 0.00 6 6 -0.01 0.01 0.00 -0.02 0.04 0.00 -0.16 -0.07 -0.03 7 1 0.06 0.10 0.02 -0.17 -0.21 -0.05 -0.32 -0.16 -0.07 8 1 -0.60 0.10 -0.09 -0.34 0.03 -0.05 -0.42 0.15 -0.05 9 1 0.65 -0.02 0.11 0.33 -0.04 0.05 -0.45 -0.10 -0.08 10 1 -0.08 0.16 0.00 0.09 -0.18 0.00 -0.24 0.11 -0.03 11 8 0.03 0.00 0.02 0.00 0.03 0.00 0.00 -0.01 0.00 12 16 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 -0.14 0.07 -0.03 0.11 -0.02 0.03 -0.13 0.06 -0.02 15 1 0.06 -0.01 0.03 -0.50 -0.07 -0.09 0.14 0.09 0.01 16 1 0.09 0.04 0.02 -0.52 -0.05 -0.20 0.14 0.07 0.09 17 6 0.09 0.07 0.02 -0.06 -0.01 -0.01 -0.17 -0.07 -0.03 18 1 0.00 -0.10 0.04 0.12 0.02 -0.02 0.07 0.00 -0.04 19 1 0.09 -0.01 -0.09 0.18 0.00 0.04 0.13 -0.03 0.03 40 41 42 A A A Frequencies -- 1477.8481 1535.3161 1645.0905 Red. masses -- 4.6885 4.9083 10.3996 Frc consts -- 6.0332 6.8168 16.5824 IR Inten -- 18.5123 35.5101 0.9444 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 0.04 0.00 0.23 0.02 -0.08 0.20 0.01 2 6 0.01 -0.18 -0.02 0.20 -0.08 0.03 0.26 -0.13 0.03 3 6 -0.24 0.11 -0.03 -0.23 -0.16 -0.05 -0.17 0.44 0.01 4 6 0.26 0.05 0.05 -0.17 0.19 -0.01 0.11 -0.32 -0.01 5 6 -0.06 -0.17 -0.03 0.20 0.04 0.04 -0.34 0.19 -0.04 6 6 -0.17 0.17 -0.01 -0.04 -0.22 -0.03 0.26 -0.40 0.01 7 1 -0.22 -0.47 -0.08 -0.21 -0.14 -0.05 -0.07 0.06 -0.01 8 1 -0.05 -0.14 -0.02 -0.49 -0.01 -0.08 -0.02 -0.04 -0.01 9 1 0.09 -0.15 0.00 -0.48 0.09 -0.07 0.18 0.07 0.03 10 1 0.17 -0.52 -0.02 -0.18 0.15 -0.02 -0.02 0.14 0.01 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 -0.07 0.01 -0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 15 1 0.06 0.04 -0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 16 1 0.07 0.02 0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 17 6 0.08 0.00 0.01 0.07 0.05 0.02 0.00 -0.03 0.00 18 1 -0.03 0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 19 1 -0.12 0.00 0.00 0.09 0.02 0.03 -0.20 -0.01 -0.04 43 44 45 A A A Frequencies -- 1647.6501 2647.9514 2663.5318 Red. masses -- 10.6721 1.0840 1.0861 Frc consts -- 17.0699 4.4782 4.5397 IR Inten -- 16.7431 51.2267 102.2817 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.23 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.08 -0.07 -0.02 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 0.00 0.03 0.00 -0.02 -0.01 0.08 0.00 0.00 0.00 15 1 -0.10 0.01 -0.02 0.17 -0.34 -0.73 0.00 0.00 -0.01 16 1 -0.14 0.02 -0.01 0.09 0.45 -0.33 0.00 0.00 0.00 17 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 18 1 -0.06 -0.02 0.03 0.00 0.00 0.01 -0.06 -0.16 -0.71 19 1 -0.08 0.00 -0.05 0.00 0.00 0.00 0.04 0.62 -0.27 46 47 48 A A A Frequencies -- 2711.6075 2732.1092 2747.7573 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5288 4.6094 4.7578 IR Inten -- 65.6038 102.7980 26.0915 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 0.02 0.00 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 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 7 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 8 1 0.00 0.00 0.00 0.01 0.11 0.01 0.02 0.35 0.04 9 1 0.00 -0.05 -0.01 0.00 -0.01 0.00 0.05 0.61 0.07 10 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.45 -0.22 -0.09 11 8 -0.01 -0.01 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 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.12 0.20 0.52 -0.01 0.01 0.02 0.00 0.01 0.02 16 1 0.15 0.62 -0.51 0.01 0.03 -0.02 0.00 0.02 -0.02 17 6 0.00 0.00 0.00 0.01 0.05 0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.03 -0.05 -0.11 -0.67 0.00 0.00 0.03 19 1 0.00 0.03 -0.02 -0.03 -0.64 0.33 0.00 0.04 -0.02 49 50 51 A A A Frequencies -- 2752.4851 2757.7601 2767.2902 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2846 205.9953 130.5975 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 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 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 7 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 8 1 -0.03 -0.43 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 9 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 10 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 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 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 16 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 19 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 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 -- 839.763682449.333372932.11214 X 0.99998 -0.00115 0.00653 Y 0.00097 0.99966 0.02607 Z -0.00656 -0.02607 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10314 0.03536 0.02954 Rotational constants (GHZ): 2.14911 0.73683 0.61551 Zero-point vibrational energy 355782.5 (Joules/Mol) 85.03405 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.12 139.92 203.42 324.43 366.65 (Kelvin) 423.61 487.70 565.46 590.04 628.81 654.37 818.26 883.22 919.71 954.17 1074.71 1140.60 1191.45 1229.94 1256.76 1291.32 1358.01 1397.30 1416.38 1522.25 1539.79 1572.43 1603.46 1656.74 1662.36 1672.56 1732.92 1776.86 1787.98 1791.76 1835.61 1844.68 1876.58 1939.15 2126.29 2208.97 2366.92 2370.60 3809.81 3832.22 3901.39 3930.89 3953.40 3960.21 3967.80 3981.51 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099706 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067002 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021698 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.895 Vibration 1 0.593 1.984 5.974 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.785 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137569D-45 -45.861479 -105.599958 Total V=0 0.294332D+17 16.468837 37.920899 Vib (Bot) 0.182796D-59 -59.738033 -137.551903 Vib (Bot) 1 0.742495D+01 0.870693 2.004846 Vib (Bot) 2 0.211147D+01 0.324585 0.747384 Vib (Bot) 3 0.143762D+01 0.157645 0.362991 Vib (Bot) 4 0.875184D+00 -0.057900 -0.133321 Vib (Bot) 5 0.764099D+00 -0.116850 -0.269057 Vib (Bot) 6 0.647949D+00 -0.188459 -0.433944 Vib (Bot) 7 0.548147D+00 -0.261103 -0.601212 Vib (Bot) 8 0.455818D+00 -0.341209 -0.785662 Vib (Bot) 9 0.431379D+00 -0.365141 -0.840769 Vib (Bot) 10 0.396474D+00 -0.401785 -0.925144 Vib (Bot) 11 0.375573D+00 -0.425306 -0.979303 Vib (Bot) 12 0.270960D+00 -0.567095 -1.305784 Vib (Bot) 13 0.239768D+00 -0.620208 -1.428082 Vib (V=0) 0.391096D+03 2.592284 5.968954 Vib (V=0) 1 0.794177D+01 0.899917 2.072136 Vib (V=0) 2 0.266986D+01 0.426489 0.982027 Vib (V=0) 3 0.202209D+01 0.305801 0.704132 Vib (V=0) 4 0.150794D+01 0.178385 0.410746 Vib (V=0) 5 0.141315D+01 0.150189 0.345823 Vib (V=0) 6 0.131844D+01 0.120059 0.276446 Vib (V=0) 7 0.124193D+01 0.094098 0.216669 Vib (V=0) 8 0.117659D+01 0.070624 0.162618 Vib (V=0) 9 0.116037D+01 0.064596 0.148738 Vib (V=0) 10 0.113812D+01 0.056186 0.129374 Vib (V=0) 11 0.112534D+01 0.051285 0.118089 Vib (V=0) 12 0.106870D+01 0.028856 0.066443 Vib (V=0) 13 0.105452D+01 0.023054 0.053083 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879102D+06 5.944039 13.686656 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001199 0.000004002 0.000001317 2 6 -0.000003308 -0.000000865 -0.000003640 3 6 -0.000004927 0.000005245 0.000008705 4 6 0.000000825 -0.000008684 -0.000003651 5 6 -0.000003579 -0.000002885 0.000001722 6 6 0.000000028 -0.000003379 -0.000001392 7 1 -0.000000893 0.000000559 0.000000416 8 1 0.000000039 0.000000271 0.000000589 9 1 0.000000083 -0.000000070 -0.000000397 10 1 0.000000231 -0.000000223 -0.000000512 11 8 0.000004960 0.000029624 -0.000013544 12 16 0.000010852 0.000014624 0.000013769 13 8 0.000001635 -0.000002665 -0.000004742 14 6 -0.000024629 -0.000014387 0.000013960 15 1 0.000004750 0.000003051 -0.000002181 16 1 -0.000004893 -0.000010317 -0.000001828 17 6 0.000015208 -0.000010329 -0.000006528 18 1 -0.000000239 -0.000004068 -0.000003694 19 1 0.000002659 0.000000499 0.000001632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029624 RMS 0.000007880 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025573 RMS 0.000005782 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 --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03424 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07473 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14502 0.15119 0.15695 0.15869 0.16007 Eigenvalues --- 0.16695 0.19259 0.20707 0.24242 0.24997 Eigenvalues --- 0.25242 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35814 0.37864 0.40878 Eigenvalues --- 0.48202 0.49705 0.52468 0.53125 0.53996 Eigenvalues --- 0.68854 Angle between quadratic step and forces= 80.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036229 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00000 0.00000 0.00000 0.00000 2.63290 R2 2.64566 0.00000 0.00000 -0.00001 -0.00001 2.64565 R3 2.05754 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66249 0.00000 0.00000 -0.00001 -0.00001 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65460 -0.00001 0.00000 -0.00002 -0.00002 2.65458 R7 2.81655 -0.00001 0.00000 -0.00003 -0.00003 2.81652 R8 2.65769 0.00000 0.00000 0.00000 0.00000 2.65769 R9 2.84448 0.00001 0.00000 0.00002 0.00002 2.84451 R10 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 3.18843 0.00000 0.00000 0.00005 0.00005 3.18848 R14 2.69695 -0.00002 0.00000 -0.00005 -0.00005 2.69690 R15 2.76655 0.00000 0.00000 -0.00001 -0.00001 2.76654 R16 3.44483 0.00001 0.00000 0.00007 0.00007 3.44490 R17 2.10125 0.00000 0.00000 -0.00002 -0.00002 2.10124 R18 2.09962 -0.00001 0.00000 0.00000 0.00000 2.09963 R19 2.09680 0.00000 0.00000 -0.00001 -0.00001 2.09679 R20 2.09410 0.00000 0.00000 -0.00001 -0.00001 2.09409 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A3 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A4 2.10869 0.00000 0.00000 -0.00001 -0.00001 2.10868 A5 2.08676 0.00000 0.00000 0.00001 0.00001 2.08676 A6 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A7 2.08043 0.00000 0.00000 0.00002 0.00002 2.08045 A8 2.05705 0.00000 0.00000 0.00003 0.00003 2.05707 A9 2.14553 0.00000 0.00000 -0.00005 -0.00005 2.14548 A10 2.08627 0.00000 0.00000 -0.00002 -0.00002 2.08626 A11 2.16000 0.00001 0.00000 0.00006 0.00006 2.16006 A12 2.03655 0.00000 0.00000 -0.00004 -0.00004 2.03651 A13 2.10882 0.00000 0.00000 0.00001 0.00001 2.10883 A14 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A15 2.08584 0.00000 0.00000 -0.00001 -0.00001 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A18 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A19 2.05614 -0.00003 0.00000 -0.00011 -0.00011 2.05603 A20 1.91636 0.00000 0.00000 0.00003 0.00003 1.91639 A21 1.69656 0.00002 0.00000 0.00003 0.00003 1.69659 A22 1.87770 -0.00001 0.00000 -0.00003 -0.00003 1.87767 A23 2.00147 0.00001 0.00000 0.00010 0.00010 2.00157 A24 1.92874 0.00000 0.00000 0.00001 0.00001 1.92875 A25 1.95193 0.00000 0.00000 -0.00010 -0.00010 1.95183 A26 1.88229 0.00000 0.00000 0.00005 0.00005 1.88234 A27 1.78365 -0.00001 0.00000 -0.00008 -0.00008 1.78357 A28 1.90895 0.00000 0.00000 0.00001 0.00001 1.90897 A29 1.98446 -0.00002 0.00000 -0.00021 -0.00021 1.98425 A30 1.91338 0.00001 0.00000 0.00010 0.00010 1.91348 A31 1.93643 0.00000 0.00000 0.00002 0.00002 1.93645 A32 1.87495 0.00000 0.00000 0.00009 0.00009 1.87503 A33 1.89558 0.00001 0.00000 0.00001 0.00001 1.89559 A34 1.85351 0.00000 0.00000 0.00001 0.00001 1.85352 D1 -0.00022 0.00000 0.00000 -0.00001 -0.00001 -0.00024 D2 -3.13878 0.00000 0.00000 0.00001 0.00001 -3.13877 D3 3.13925 0.00000 0.00000 -0.00002 -0.00002 3.13924 D4 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D5 0.00183 0.00000 0.00000 0.00002 0.00002 0.00185 D6 3.14077 0.00000 0.00000 0.00002 0.00002 3.14078 D7 -3.13764 0.00000 0.00000 0.00002 0.00002 -3.13762 D8 0.00129 0.00000 0.00000 0.00002 0.00002 0.00131 D9 0.00012 0.00000 0.00000 0.00002 0.00002 0.00014 D10 3.12193 0.00000 0.00000 0.00002 0.00002 3.12195 D11 3.13868 0.00000 0.00000 0.00000 0.00000 3.13867 D12 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D13 -0.00161 0.00000 0.00000 -0.00003 -0.00003 -0.00164 D14 -3.11334 0.00000 0.00000 -0.00007 -0.00007 -3.11340 D15 -3.12237 0.00000 0.00000 -0.00004 -0.00004 -3.12240 D16 0.04909 0.00000 0.00000 -0.00007 -0.00007 0.04902 D17 2.75801 0.00000 0.00000 -0.00047 -0.00047 2.75754 D18 -1.42637 0.00000 0.00000 -0.00043 -0.00043 -1.42680 D19 0.61532 0.00000 0.00000 -0.00035 -0.00035 0.61497 D20 -0.40415 0.00000 0.00000 -0.00047 -0.00047 -0.40462 D21 1.69466 0.00000 0.00000 -0.00043 -0.00043 1.69423 D22 -2.54684 0.00000 0.00000 -0.00035 -0.00035 -2.54719 D23 0.00326 0.00000 0.00000 0.00004 0.00004 0.00330 D24 -3.13608 0.00000 0.00000 0.00002 0.00002 -3.13606 D25 3.11706 0.00000 0.00000 0.00007 0.00007 3.11714 D26 -0.02227 0.00000 0.00000 0.00005 0.00005 -0.02222 D27 -0.23537 -0.00001 0.00000 0.00053 0.00053 -0.23484 D28 1.89634 0.00000 0.00000 0.00068 0.00068 1.89702 D29 -2.25571 0.00000 0.00000 0.00063 0.00063 -2.25507 D30 2.93531 -0.00001 0.00000 0.00050 0.00050 2.93580 D31 -1.21617 0.00000 0.00000 0.00064 0.00064 -1.21553 D32 0.91497 0.00000 0.00000 0.00060 0.00060 0.91557 D33 -0.00337 0.00000 0.00000 -0.00003 -0.00003 -0.00340 D34 3.14089 0.00000 0.00000 -0.00003 -0.00003 3.14086 D35 3.13597 0.00000 0.00000 -0.00001 -0.00001 3.13596 D36 -0.00296 0.00000 0.00000 -0.00001 -0.00001 -0.00297 D37 0.88445 0.00000 0.00000 -0.00009 -0.00009 0.88435 D38 -1.06446 0.00000 0.00000 -0.00008 -0.00008 -1.06454 D39 0.84803 0.00000 0.00000 -0.00047 -0.00047 0.84757 D40 -1.30869 -0.00001 0.00000 -0.00059 -0.00059 -1.30928 D41 2.96346 -0.00001 0.00000 -0.00058 -0.00058 2.96287 D42 0.79591 0.00001 0.00000 0.00055 0.00055 0.79646 D43 -1.32445 0.00001 0.00000 0.00050 0.00050 -1.32395 D44 2.96088 0.00000 0.00000 0.00044 0.00044 2.96132 D45 -1.18447 0.00000 0.00000 0.00052 0.00052 -1.18395 D46 2.97836 0.00000 0.00000 0.00047 0.00047 2.97883 D47 0.98050 0.00000 0.00000 0.00041 0.00041 0.98091 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001776 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-1.106722D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,14) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6872 -DE/DX = 0.0 ! ! R14 R(11,14) 1.4272 -DE/DX = 0.0 ! ! R15 R(12,13) 1.464 -DE/DX = 0.0 ! ! R16 R(12,17) 1.8229 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1119 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1111 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1096 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1082 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9034 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0741 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0224 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8188 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.5624 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6186 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.1996 -DE/DX = 0.0 ! ! A8 A(2,3,17) 117.8602 -DE/DX = 0.0 ! ! A9 A(4,3,17) 122.9298 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5347 -DE/DX = 0.0 ! ! A11 A(3,4,14) 123.7589 -DE/DX = 0.0 ! ! A12 A(5,4,14) 116.6857 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8265 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.6633 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.51 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7166 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.116 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1672 -DE/DX = 0.0 ! ! A19 A(12,11,14) 117.8081 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.7992 -DE/DX = 0.0 ! ! A21 A(11,12,17) 97.2059 -DE/DX = 0.0 ! ! A22 A(13,12,17) 107.5845 -DE/DX = 0.0 ! ! A23 A(4,14,11) 114.6758 -DE/DX = 0.0 ! ! A24 A(4,14,15) 110.5087 -DE/DX = 0.0 ! ! A25 A(4,14,16) 111.8373 -DE/DX = 0.0 ! ! A26 A(11,14,15) 107.8471 -DE/DX = 0.0 ! ! A27 A(11,14,16) 102.1955 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.375 -DE/DX = 0.0 ! ! A29 A(3,17,12) 113.7011 -DE/DX = 0.0 ! ! A30 A(3,17,18) 109.6289 -DE/DX = 0.0 ! ! A31 A(3,17,19) 110.9492 -DE/DX = 0.0 ! ! A32 A(12,17,18) 107.4265 -DE/DX = 0.0 ! ! A33 A(12,17,19) 108.6085 -DE/DX = 0.0 ! ! A34 A(18,17,19) 106.1983 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0128 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.839 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.8659 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0396 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1051 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9526 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7737 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0739 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0068 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 178.8735 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.833 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -1.3003 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0922 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -178.3811 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -178.8984 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 2.8127 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 158.0225 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -81.7248 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 35.2553 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -23.1562 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 97.0966 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -145.9234 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1868 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.6839 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 178.5947 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -1.276 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) -13.4854 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 108.6523 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -129.2425 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) 168.1808 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -69.6815 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 52.4237 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.193 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.9595 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.6778 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1696 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) 50.6751 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) -60.9891 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) 48.5888 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) -74.9826 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) 169.7936 -DE/DX = 0.0 ! ! D42 D(11,12,17,3) 45.6023 -DE/DX = 0.0 ! ! D43 D(11,12,17,18) -75.8852 -DE/DX = 0.0 ! ! D44 D(11,12,17,19) 169.6459 -DE/DX = 0.0 ! ! D45 D(13,12,17,3) -67.865 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 170.6474 -DE/DX = 0.0 ! ! 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MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 20:20:48 2017.