Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10724. 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 20-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\ExoPdtFromIRC.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 0.67758 1.24054 -0.71017 C 0.46063 1.98074 0.59299 C 1.43502 -0.05252 -0.41887 C 0.80179 -0.84512 0.66463 C -0.4196 -0.16574 1.23581 C -0.11876 1.2585 1.56528 C 2.53485 -0.39532 -1.09031 C 1.22471 -2.03897 1.08825 H 1.11498 1.85296 -1.52391 H 0.75099 3.01823 0.66084 H -0.3729 1.62862 2.55098 H -0.87929 -0.7306 2.06616 H 2.08113 -2.54943 0.67118 H 0.73771 -2.60283 1.87009 H 2.96187 0.20287 -1.88305 H 3.08581 -1.30793 -0.90461 S -1.60183 -0.08351 -0.22326 O -0.62962 0.89637 -1.21896 O -1.71458 -1.43552 -0.75219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 estimate D2E/DX2 ! ! R2 R(1,3) 1.5266 estimate D2E/DX2 ! ! R3 R(1,9) 1.1084 estimate D2E/DX2 ! ! R4 R(1,18) 1.4443 estimate D2E/DX2 ! ! R5 R(2,6) 1.3426 estimate D2E/DX2 ! ! R6 R(2,10) 1.0795 estimate D2E/DX2 ! ! R7 R(3,4) 1.4843 estimate D2E/DX2 ! ! R8 R(3,7) 1.3334 estimate D2E/DX2 ! ! R9 R(4,5) 1.5098 estimate D2E/DX2 ! ! R10 R(4,8) 1.3355 estimate D2E/DX2 ! ! R11 R(5,6) 1.4925 estimate D2E/DX2 ! ! R12 R(5,12) 1.1045 estimate D2E/DX2 ! ! R13 R(5,17) 1.8797 estimate D2E/DX2 ! ! R14 R(6,11) 1.0831 estimate D2E/DX2 ! ! R15 R(7,15) 1.081 estimate D2E/DX2 ! ! R16 R(7,16) 1.0821 estimate D2E/DX2 ! ! R17 R(8,13) 1.0807 estimate D2E/DX2 ! ! R18 R(8,14) 1.08 estimate D2E/DX2 ! ! R19 R(17,18) 1.702 estimate D2E/DX2 ! ! R20 R(17,19) 1.4562 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.7169 estimate D2E/DX2 ! ! A2 A(2,1,9) 114.7238 estimate D2E/DX2 ! ! A3 A(2,1,18) 106.8557 estimate D2E/DX2 ! ! A4 A(3,1,9) 114.3484 estimate D2E/DX2 ! ! A5 A(3,1,18) 108.3266 estimate D2E/DX2 ! ! A6 A(9,1,18) 103.3083 estimate D2E/DX2 ! ! A7 A(1,2,6) 114.9647 estimate D2E/DX2 ! ! A8 A(1,2,10) 119.0347 estimate D2E/DX2 ! ! A9 A(6,2,10) 125.9839 estimate D2E/DX2 ! ! A10 A(1,3,4) 112.3283 estimate D2E/DX2 ! ! A11 A(1,3,7) 122.0672 estimate D2E/DX2 ! ! A12 A(4,3,7) 125.604 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.3951 estimate D2E/DX2 ! ! A14 A(3,4,8) 125.0153 estimate D2E/DX2 ! ! A15 A(5,4,8) 122.5756 estimate D2E/DX2 ! ! A16 A(4,5,6) 110.4779 estimate D2E/DX2 ! ! A17 A(4,5,12) 113.0159 estimate D2E/DX2 ! ! A18 A(4,5,17) 103.581 estimate D2E/DX2 ! ! A19 A(6,5,12) 113.9522 estimate D2E/DX2 ! ! A20 A(6,5,17) 104.8553 estimate D2E/DX2 ! ! A21 A(12,5,17) 110.131 estimate D2E/DX2 ! ! A22 A(2,6,5) 116.133 estimate D2E/DX2 ! ! A23 A(2,6,11) 125.2013 estimate D2E/DX2 ! ! A24 A(5,6,11) 118.6651 estimate D2E/DX2 ! ! A25 A(3,7,15) 123.5609 estimate D2E/DX2 ! ! A26 A(3,7,16) 123.3935 estimate D2E/DX2 ! ! A27 A(15,7,16) 113.0422 estimate D2E/DX2 ! ! A28 A(4,8,13) 123.4191 estimate D2E/DX2 ! ! A29 A(4,8,14) 123.611 estimate D2E/DX2 ! ! A30 A(13,8,14) 112.9617 estimate D2E/DX2 ! ! A31 A(5,17,18) 96.8936 estimate D2E/DX2 ! ! A32 A(5,17,19) 106.8595 estimate D2E/DX2 ! ! A33 A(18,17,19) 111.4858 estimate D2E/DX2 ! ! A34 A(1,18,17) 116.6212 estimate D2E/DX2 ! ! D1 D(3,1,2,6) -53.1332 estimate D2E/DX2 ! ! D2 D(3,1,2,10) 128.2677 estimate D2E/DX2 ! ! D3 D(9,1,2,6) 177.429 estimate D2E/DX2 ! ! D4 D(9,1,2,10) -1.17 estimate D2E/DX2 ! ! D5 D(18,1,2,6) 63.5814 estimate D2E/DX2 ! ! D6 D(18,1,2,10) -115.0176 estimate D2E/DX2 ! ! D7 D(2,1,3,4) 51.0974 estimate D2E/DX2 ! ! D8 D(2,1,3,7) -129.1559 estimate D2E/DX2 ! ! D9 D(9,1,3,4) -179.2572 estimate D2E/DX2 ! ! D10 D(9,1,3,7) 0.4895 estimate D2E/DX2 ! ! D11 D(18,1,3,4) -64.6712 estimate D2E/DX2 ! ! D12 D(18,1,3,7) 115.0755 estimate D2E/DX2 ! ! D13 D(2,1,18,17) -59.535 estimate D2E/DX2 ! ! D14 D(3,1,18,17) 57.438 estimate D2E/DX2 ! ! D15 D(9,1,18,17) 179.0826 estimate D2E/DX2 ! ! D16 D(1,2,6,5) 1.9111 estimate D2E/DX2 ! ! D17 D(1,2,6,11) -178.3738 estimate D2E/DX2 ! ! D18 D(10,2,6,5) -179.6027 estimate D2E/DX2 ! ! D19 D(10,2,6,11) 0.1125 estimate D2E/DX2 ! ! D20 D(1,3,4,5) -1.2586 estimate D2E/DX2 ! ! D21 D(1,3,4,8) 177.4015 estimate D2E/DX2 ! ! D22 D(7,3,4,5) 179.0054 estimate D2E/DX2 ! ! D23 D(7,3,4,8) -2.3345 estimate D2E/DX2 ! ! D24 D(1,3,7,15) -0.4544 estimate D2E/DX2 ! ! D25 D(1,3,7,16) -179.7321 estimate D2E/DX2 ! ! D26 D(4,3,7,15) 179.2575 estimate D2E/DX2 ! ! D27 D(4,3,7,16) -0.0203 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -49.0471 estimate D2E/DX2 ! ! D29 D(3,4,5,12) -178.0588 estimate D2E/DX2 ! ! D30 D(3,4,5,17) 62.7771 estimate D2E/DX2 ! ! D31 D(8,4,5,6) 132.2551 estimate D2E/DX2 ! ! D32 D(8,4,5,12) 3.2433 estimate D2E/DX2 ! ! D33 D(8,4,5,17) -115.9208 estimate D2E/DX2 ! ! D34 D(3,4,8,13) -0.2222 estimate D2E/DX2 ! ! D35 D(3,4,8,14) -179.1003 estimate D2E/DX2 ! ! D36 D(5,4,8,13) 178.3078 estimate D2E/DX2 ! ! D37 D(5,4,8,14) -0.5704 estimate D2E/DX2 ! ! D38 D(4,5,6,2) 50.4891 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -129.2456 estimate D2E/DX2 ! ! D40 D(12,5,6,2) 178.9942 estimate D2E/DX2 ! ! D41 D(12,5,6,11) -0.7406 estimate D2E/DX2 ! ! D42 D(17,5,6,2) -60.5117 estimate D2E/DX2 ! ! D43 D(17,5,6,11) 119.7536 estimate D2E/DX2 ! ! D44 D(4,5,17,18) -62.034 estimate D2E/DX2 ! ! D45 D(4,5,17,19) 52.9362 estimate D2E/DX2 ! ! D46 D(6,5,17,18) 53.8424 estimate D2E/DX2 ! ! D47 D(6,5,17,19) 168.8126 estimate D2E/DX2 ! ! D48 D(12,5,17,18) 176.8376 estimate D2E/DX2 ! ! D49 D(12,5,17,19) -68.1922 estimate D2E/DX2 ! ! D50 D(5,17,18,1) 3.3332 estimate D2E/DX2 ! ! D51 D(19,17,18,1) -107.8619 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677578 1.240538 -0.710166 2 6 0 0.460633 1.980743 0.592992 3 6 0 1.435016 -0.052515 -0.418868 4 6 0 0.801790 -0.845116 0.664627 5 6 0 -0.419600 -0.165740 1.235813 6 6 0 -0.118764 1.258495 1.565281 7 6 0 2.534854 -0.395316 -1.090306 8 6 0 1.224708 -2.038972 1.088249 9 1 0 1.114979 1.852957 -1.523913 10 1 0 0.750985 3.018226 0.660841 11 1 0 -0.372902 1.628620 2.550984 12 1 0 -0.879292 -0.730596 2.066159 13 1 0 2.081131 -2.549429 0.671178 14 1 0 0.737710 -2.602832 1.870092 15 1 0 2.961866 0.202869 -1.883051 16 1 0 3.085812 -1.307930 -0.904614 17 16 0 -1.601833 -0.083505 -0.223262 18 8 0 -0.629617 0.896372 -1.218960 19 8 0 -1.714575 -1.435521 -0.752194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514328 0.000000 3 C 1.526615 2.471320 0.000000 4 C 2.501087 2.847279 1.484302 0.000000 5 C 2.639745 2.407367 2.488049 1.509834 0.000000 6 C 2.410838 1.342643 2.840744 2.466531 1.492480 7 C 2.503997 3.575128 1.333411 2.507114 3.767271 8 C 3.780057 4.121553 2.502327 1.335518 2.496902 9 H 1.108405 2.219411 2.225842 3.488179 3.747820 10 H 2.246157 1.079481 3.326127 3.863678 3.440712 11 H 3.448074 2.156966 3.861969 3.325299 2.225215 12 H 3.743954 3.364072 3.462828 2.191676 1.104470 13 H 4.271056 4.811921 2.800044 2.131065 3.500634 14 H 4.629562 4.766227 3.497097 2.132327 2.771479 15 H 2.769547 3.943069 2.130804 3.500695 4.614921 16 H 3.511708 4.466515 2.130057 2.809532 4.263090 17 S 2.680649 3.030042 3.043300 2.673163 1.879717 18 O 1.444327 2.376484 2.408992 2.937619 2.682927 19 O 3.589631 4.267542 3.455971 2.947550 2.690999 6 7 8 9 10 6 C 0.000000 7 C 4.102307 0.000000 8 C 3.592459 3.027241 0.000000 9 H 3.379146 2.694214 4.688554 0.000000 10 H 2.161279 4.230954 5.097288 2.502697 0.000000 11 H 1.083139 5.080389 4.259481 4.343835 2.601301 12 H 2.187639 4.661768 2.663639 4.851853 4.322776 13 H 4.487677 2.819378 1.080729 5.013270 5.724350 14 H 3.966901 4.106922 1.079992 5.613881 5.749675 15 H 4.742955 1.081022 4.107577 2.502551 4.391539 16 H 4.791266 1.082082 2.823054 3.776099 5.159234 17 S 2.683159 4.238062 3.678756 3.580872 3.992258 18 O 2.853787 3.420363 4.168690 2.012875 3.153090 19 O 3.895513 4.387937 3.520052 4.406361 5.283135 11 12 13 14 15 11 H 0.000000 12 H 2.461176 0.000000 13 H 5.197311 3.744093 0.000000 14 H 4.427444 2.481613 1.801396 0.000000 15 H 5.728360 5.587675 3.856802 5.186994 0.000000 16 H 5.703261 4.988071 2.243619 3.858672 1.804221 17 S 3.483975 2.486411 4.521618 4.025245 4.864592 18 O 3.848970 3.674421 4.774340 4.863770 3.717622 19 O 4.701067 3.022868 4.204065 3.775275 5.082545 16 17 18 19 16 H 0.000000 17 S 4.892594 0.000000 18 O 4.331532 1.701992 0.000000 19 O 4.804501 1.456169 2.613949 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.485121 -1.394284 -0.537674 2 6 0 -0.160172 -1.921058 0.844392 3 6 0 -1.385258 -0.169449 -0.395952 4 6 0 -0.832128 0.830256 0.551566 5 6 0 0.470532 0.379619 1.167684 6 6 0 0.345968 -1.011853 1.692837 7 6 0 -2.529092 -0.049638 -1.070693 8 6 0 -1.386175 2.013888 0.826619 9 1 0 -0.860611 -2.157583 -1.248268 10 1 0 -0.324509 -2.966205 1.058725 11 1 0 0.658694 -1.213207 2.710112 12 1 0 0.874062 1.100927 1.900304 13 1 0 -2.303897 2.361168 0.373675 14 1 0 -0.956234 2.730780 1.510432 15 1 0 -2.895598 -0.794887 -1.762709 16 1 0 -3.180982 0.810248 -0.989848 17 16 0 1.629440 0.236834 -0.305368 18 8 0 0.763395 -0.974246 -1.130006 19 8 0 1.572446 1.508561 -1.012396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576001 1.1251649 0.9672625 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 352.8830656476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323432318444E-01 A.U. after 20 cycles NFock= 19 Conv=0.37D-08 -V/T= 0.9991 ********************************************************************** 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 -- -1.17310 -1.11249 -1.03867 -1.01192 -0.98365 Alpha occ. eigenvalues -- -0.90293 -0.86564 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03463 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13611 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20975 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.843554 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.250483 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.045784 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.914689 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.413744 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095523 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.312993 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.357954 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851042 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835789 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850359 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821065 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.837328 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839195 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843090 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839248 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822881 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572435 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652843 Mulliken charges: 1 1 C 0.156446 2 C -0.250483 3 C -0.045784 4 C 0.085311 5 C -0.413744 6 C -0.095523 7 C -0.312993 8 C -0.357954 9 H 0.148958 10 H 0.164211 11 H 0.149641 12 H 0.178935 13 H 0.162672 14 H 0.160805 15 H 0.156910 16 H 0.160752 17 S 1.177119 18 O -0.572435 19 O -0.652843 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305404 2 C -0.086273 3 C -0.045784 4 C 0.085311 5 C -0.234809 6 C 0.054118 7 C 0.004669 8 C -0.034477 17 S 1.177119 18 O -0.572435 19 O -0.652843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7522 Y= -1.5060 Z= 3.4682 Tot= 3.8552 N-N= 3.528830656476D+02 E-N=-6.338408841161D+02 KE=-3.453726258111D+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 -0.000047849 -0.000050287 -0.000032281 2 6 0.000050358 -0.000072803 -0.000034122 3 6 0.000091914 -0.000108577 -0.000090077 4 6 0.000095998 -0.000227848 0.000067799 5 6 -0.000000983 -0.000053501 -0.000031540 6 6 0.000048419 -0.000064806 -0.000012651 7 6 -0.000051781 0.000031843 0.000109465 8 6 0.000102732 0.000251878 0.000106222 9 1 -0.000009660 -0.000010236 0.000000070 10 1 0.000006471 -0.000018934 -0.000004678 11 1 0.000011861 -0.000014234 -0.000013244 12 1 -0.000000523 -0.000004570 -0.000004054 13 1 -0.000000470 0.000034672 0.000021619 14 1 0.000025926 0.000043688 -0.000007705 15 1 -0.000001723 0.000000333 0.000010837 16 1 -0.000023543 0.000040201 0.000010060 17 16 -0.000143740 -0.000097605 0.000004099 18 8 -0.000064142 0.000057133 0.000044589 19 8 -0.000089266 0.000263654 -0.000144407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263654 RMS 0.000080158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337194 RMS 0.000100288 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00859 0.01180 0.01251 0.01289 0.01765 Eigenvalues --- 0.01911 0.02063 0.02942 0.02943 0.02970 Eigenvalues --- 0.02970 0.04927 0.05168 0.05389 0.06953 Eigenvalues --- 0.08018 0.08269 0.10584 0.11366 0.12622 Eigenvalues --- 0.14126 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18132 0.20708 0.21643 Eigenvalues --- 0.24989 0.25000 0.28277 0.28594 0.29762 Eigenvalues --- 0.31001 0.31956 0.32770 0.33193 0.33870 Eigenvalues --- 0.35618 0.35744 0.35871 0.35906 0.35995 Eigenvalues --- 0.36057 0.37371 0.51696 0.58221 0.58707 Eigenvalues --- 0.93237 RFO step: Lambda=-1.68537199D-05 EMin= 8.59045133D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00600120 RMS(Int)= 0.00001361 Iteration 2 RMS(Cart)= 0.00002267 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86167 -0.00012 0.00000 -0.00011 -0.00011 2.86156 R2 2.88488 0.00004 0.00000 0.00014 0.00014 2.88503 R3 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R4 2.72938 0.00002 0.00000 -0.00012 -0.00012 2.72926 R5 2.53723 -0.00007 0.00000 0.00008 0.00008 2.53731 R6 2.03992 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R7 2.80492 -0.00003 0.00000 -0.00012 -0.00012 2.80481 R8 2.51978 -0.00015 0.00000 -0.00025 -0.00025 2.51953 R9 2.85317 0.00005 0.00000 0.00012 0.00012 2.85329 R10 2.52376 -0.00022 0.00000 -0.00037 -0.00037 2.52339 R11 2.82038 -0.00009 0.00000 -0.00025 -0.00025 2.82013 R12 2.08715 0.00000 0.00000 0.00000 0.00000 2.08714 R13 3.55215 0.00027 0.00000 0.00134 0.00134 3.55349 R14 2.04684 -0.00002 0.00000 -0.00006 -0.00006 2.04678 R15 2.04284 -0.00001 0.00000 -0.00002 -0.00002 2.04281 R16 2.04484 -0.00004 0.00000 -0.00012 -0.00012 2.04471 R17 2.04228 -0.00003 0.00000 -0.00007 -0.00007 2.04221 R18 2.04089 -0.00004 0.00000 -0.00011 -0.00011 2.04078 R19 3.21630 0.00000 0.00000 -0.00033 -0.00033 3.21597 R20 2.75176 -0.00019 0.00000 -0.00020 -0.00020 2.75156 A1 1.89747 -0.00014 0.00000 -0.00074 -0.00074 1.89673 A2 2.00231 0.00003 0.00000 -0.00001 -0.00001 2.00230 A3 1.86498 -0.00012 0.00000 -0.00036 -0.00036 1.86462 A4 1.99576 0.00000 0.00000 -0.00008 -0.00008 1.99568 A5 1.89066 0.00027 0.00000 0.00151 0.00151 1.89217 A6 1.80307 -0.00003 0.00000 -0.00017 -0.00017 1.80290 A7 2.00651 0.00002 0.00000 0.00012 0.00012 2.00663 A8 2.07755 -0.00002 0.00000 -0.00011 -0.00011 2.07744 A9 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19881 A10 1.96050 0.00001 0.00000 0.00008 0.00008 1.96057 A11 2.13047 0.00001 0.00000 0.00003 0.00003 2.13050 A12 2.19220 -0.00002 0.00000 -0.00009 -0.00010 2.19211 A13 1.96166 -0.00001 0.00000 -0.00006 -0.00007 1.96159 A14 2.18193 -0.00003 0.00000 -0.00003 -0.00004 2.18189 A15 2.13935 0.00004 0.00000 0.00024 0.00024 2.13958 A16 1.92820 -0.00016 0.00000 -0.00225 -0.00225 1.92595 A17 1.97250 -0.00003 0.00000 -0.00005 -0.00005 1.97245 A18 1.80783 0.00029 0.00000 0.00346 0.00346 1.81129 A19 1.98884 0.00003 0.00000 -0.00025 -0.00025 1.98859 A20 1.83007 -0.00013 0.00000 -0.00088 -0.00087 1.82920 A21 1.92215 0.00001 0.00000 0.00031 0.00031 1.92246 A22 2.02690 0.00003 0.00000 -0.00017 -0.00017 2.02673 A23 2.18517 -0.00001 0.00000 0.00012 0.00012 2.18529 A24 2.07110 -0.00002 0.00000 0.00005 0.00005 2.07115 A25 2.15654 0.00000 0.00000 0.00003 0.00003 2.15658 A26 2.15362 -0.00002 0.00000 -0.00009 -0.00009 2.15353 A27 1.97296 0.00001 0.00000 0.00007 0.00007 1.97303 A28 2.15407 -0.00001 0.00000 -0.00004 -0.00004 2.15403 A29 2.15742 -0.00001 0.00000 -0.00005 -0.00005 2.15737 A30 1.97155 0.00002 0.00000 0.00012 0.00012 1.97167 A31 1.69111 -0.00008 0.00000 -0.00002 -0.00002 1.69109 A32 1.86505 0.00034 0.00000 0.00239 0.00239 1.86744 A33 1.94580 -0.00015 0.00000 -0.00079 -0.00079 1.94500 A34 2.03542 0.00006 0.00000 -0.00009 -0.00009 2.03534 D1 -0.92735 -0.00011 0.00000 -0.00133 -0.00133 -0.92868 D2 2.23869 -0.00010 0.00000 -0.00077 -0.00077 2.23792 D3 3.09672 -0.00001 0.00000 -0.00057 -0.00057 3.09615 D4 -0.02042 0.00000 0.00000 -0.00001 -0.00001 -0.02044 D5 1.10971 0.00008 0.00000 -0.00013 -0.00013 1.10958 D6 -2.00744 0.00009 0.00000 0.00043 0.00043 -2.00701 D7 0.89182 0.00004 0.00000 -0.00266 -0.00266 0.88916 D8 -2.25420 0.00008 0.00000 0.00305 0.00305 -2.25114 D9 -3.12863 -0.00004 0.00000 -0.00338 -0.00338 -3.13201 D10 0.00854 0.00000 0.00000 0.00233 0.00233 0.01088 D11 -1.12873 0.00011 0.00000 -0.00265 -0.00265 -1.13138 D12 2.00845 0.00015 0.00000 0.00307 0.00307 2.01151 D13 -1.03908 -0.00006 0.00000 -0.00066 -0.00066 -1.03975 D14 1.00248 -0.00014 0.00000 -0.00095 -0.00095 1.00153 D15 3.12558 -0.00002 0.00000 -0.00040 -0.00040 3.12518 D16 0.03335 0.00002 0.00000 0.00135 0.00135 0.03471 D17 -3.11321 0.00001 0.00000 0.00035 0.00034 -3.11287 D18 -3.13466 0.00001 0.00000 0.00075 0.00075 -3.13391 D19 0.00196 0.00000 0.00000 -0.00026 -0.00026 0.00171 D20 -0.02197 0.00007 0.00000 0.00549 0.00549 -0.01648 D21 3.09624 0.00011 0.00000 0.01299 0.01299 3.10923 D22 3.12423 0.00003 0.00000 -0.00047 -0.00047 3.12377 D23 -0.04074 0.00007 0.00000 0.00703 0.00703 -0.03371 D24 -0.00793 -0.00002 0.00000 -0.00307 -0.00307 -0.01100 D25 -3.13692 -0.00003 0.00000 -0.00362 -0.00362 -3.14053 D26 3.12863 0.00003 0.00000 0.00343 0.00343 3.13207 D27 -0.00035 0.00001 0.00000 0.00289 0.00289 0.00253 D28 -0.85603 -0.00014 0.00000 -0.00529 -0.00529 -0.86132 D29 -3.10771 -0.00002 0.00000 -0.00299 -0.00299 -3.11071 D30 1.09567 -0.00021 0.00000 -0.00549 -0.00549 1.09017 D31 2.30829 -0.00017 0.00000 -0.01257 -0.01257 2.29571 D32 0.05661 -0.00006 0.00000 -0.01028 -0.01028 0.04633 D33 -2.02320 -0.00024 0.00000 -0.01277 -0.01278 -2.03597 D34 -0.00388 0.00001 0.00000 -0.00326 -0.00326 -0.00713 D35 -3.12589 -0.00004 0.00000 -0.00495 -0.00495 -3.13084 D36 3.11206 0.00005 0.00000 0.00497 0.00497 3.11702 D37 -0.00995 0.00000 0.00000 0.00327 0.00327 -0.00668 D38 0.88120 0.00012 0.00000 0.00147 0.00146 0.88267 D39 -2.25576 0.00013 0.00000 0.00241 0.00240 -2.25336 D40 3.12404 -0.00003 0.00000 -0.00076 -0.00076 3.12328 D41 -0.01293 -0.00002 0.00000 0.00018 0.00018 -0.01274 D42 -1.05613 -0.00008 0.00000 -0.00111 -0.00111 -1.05724 D43 2.09009 -0.00008 0.00000 -0.00017 -0.00017 2.08992 D44 -1.08270 0.00014 0.00000 0.00165 0.00165 -1.08105 D45 0.92391 0.00005 0.00000 0.00144 0.00144 0.92535 D46 0.93973 0.00003 0.00000 0.00023 0.00023 0.93995 D47 2.94634 -0.00006 0.00000 0.00002 0.00002 2.94636 D48 3.08640 0.00000 0.00000 -0.00044 -0.00044 3.08596 D49 -1.19018 -0.00010 0.00000 -0.00064 -0.00064 -1.19082 D50 0.05818 0.00001 0.00000 0.00053 0.00053 0.05871 D51 -1.88254 -0.00029 0.00000 -0.00189 -0.00189 -1.88443 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.018267 0.001800 NO RMS Displacement 0.006001 0.001200 NO Predicted change in Energy=-8.436572D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676906 1.239859 -0.710741 2 6 0 0.462644 1.977281 0.594371 3 6 0 1.432189 -0.055161 -0.422203 4 6 0 0.800325 -0.846841 0.662673 5 6 0 -0.422293 -0.168427 1.232539 6 6 0 -0.118680 1.254368 1.565075 7 6 0 2.532821 -0.397119 -1.092505 8 6 0 1.230072 -2.035303 1.093901 9 1 0 1.115402 1.853215 -1.523170 10 1 0 0.755753 3.013806 0.664570 11 1 0 -0.371644 1.622759 2.551697 12 1 0 -0.882803 -0.734039 2.061916 13 1 0 2.090082 -2.542907 0.680844 14 1 0 0.746551 -2.596671 1.879604 15 1 0 2.960645 0.201751 -1.884277 16 1 0 3.083983 -1.309456 -0.906440 17 16 0 -1.605666 -0.078993 -0.226104 18 8 0 -0.631652 0.901132 -1.219496 19 8 0 -1.724156 -1.427906 -0.761375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514271 0.000000 3 C 1.526690 2.470681 0.000000 4 C 2.501162 2.845059 1.484240 0.000000 5 C 2.639667 2.407163 2.487992 1.509896 0.000000 6 C 2.410914 1.342686 2.840658 2.464545 1.492350 7 C 2.503969 3.573368 1.333278 2.506879 3.767071 8 C 3.780133 4.115739 2.502076 1.335321 2.496949 9 H 1.108389 2.219340 2.225844 3.488193 3.747729 10 H 2.246016 1.079456 3.325237 3.860905 3.440493 11 H 3.448126 2.157046 3.861776 3.322777 2.225105 12 H 3.743873 3.363803 3.462789 2.191694 1.104469 13 H 4.271170 4.805011 2.799717 2.130832 3.500650 14 H 4.629654 4.759566 3.496812 2.132069 2.771508 15 H 2.769534 3.941600 2.130690 3.500498 4.614742 16 H 3.511599 4.463911 2.129828 2.809132 4.262763 17 S 2.680369 3.029744 3.044271 2.677369 1.880428 18 O 1.444261 2.376067 2.410313 2.940837 2.683330 19 O 3.589517 4.267955 3.458609 2.956104 2.693850 6 7 8 9 10 6 C 0.000000 7 C 4.101292 0.000000 8 C 3.586513 3.026742 0.000000 9 H 3.379177 2.694170 4.688580 0.000000 10 H 2.161288 4.228438 5.089480 2.502504 0.000000 11 H 1.083109 5.078979 4.251127 4.343842 2.601400 12 H 2.187349 4.661584 2.663566 4.851757 4.322474 13 H 4.481048 2.818721 1.080692 5.013339 5.714697 14 H 3.959553 4.106363 1.079934 5.613948 5.740544 15 H 4.742181 1.081010 4.107169 2.502529 4.389285 16 H 4.789430 1.082016 2.822269 3.775997 5.155514 17 S 2.682779 4.240157 3.689305 3.580506 3.991868 18 O 2.853376 3.422786 4.176179 2.012679 3.152458 19 O 3.896732 4.392496 3.540966 4.405584 5.283188 11 12 13 14 15 11 H 0.000000 12 H 2.460827 0.000000 13 H 5.187770 3.743983 0.000000 14 H 4.416522 2.481417 1.801386 0.000000 15 H 5.727240 5.587507 3.856277 5.186538 0.000000 16 H 5.700698 4.987748 2.242479 3.857791 1.804197 17 S 3.483526 2.487297 4.533429 4.038023 4.866164 18 O 3.848409 3.674850 4.783359 4.872216 3.719632 19 O 4.702372 3.026598 4.227486 3.800681 5.085671 16 17 18 19 16 H 0.000000 17 S 4.895886 0.000000 18 O 4.334817 1.701816 0.000000 19 O 4.811785 1.456063 2.613017 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477802 -1.396879 -0.533549 2 6 0 -0.160184 -1.913946 0.853815 3 6 0 -1.381965 -0.173550 -0.404174 4 6 0 -0.838866 0.831487 0.543407 5 6 0 0.463839 0.389861 1.166074 6 6 0 0.339823 -0.998476 1.699223 7 6 0 -2.523739 -0.062157 -1.083567 8 6 0 -1.405305 2.008783 0.819453 9 1 0 -0.847588 -2.165530 -1.241334 10 1 0 -0.323899 -2.957969 1.073902 11 1 0 0.647182 -1.192659 2.719492 12 1 0 0.861490 1.116569 1.896567 13 1 0 -2.325497 2.347605 0.365204 14 1 0 -0.984803 2.727961 1.506634 15 1 0 -2.884461 -0.812412 -1.773189 16 1 0 -3.179842 0.794999 -1.008921 17 16 0 1.632378 0.239191 -0.299472 18 8 0 0.773736 -0.979072 -1.120900 19 8 0 1.579334 1.504528 -1.017963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590126 1.1216413 0.9667309 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 352.8245592146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\ExoPdtFromIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002494 0.002407 -0.001598 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323536883276E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9991 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 -0.000061059 -0.000080564 -0.000115161 2 6 -0.000031714 0.000035897 0.000046199 3 6 0.000009418 0.000114141 0.000072075 4 6 -0.000049499 -0.000000775 0.000073324 5 6 -0.000139641 -0.000211201 -0.000240453 6 6 0.000093737 0.000114742 -0.000000380 7 6 0.000034993 -0.000003437 -0.000018614 8 6 0.000118489 0.000049199 0.000149909 9 1 0.000004619 -0.000009764 -0.000019432 10 1 0.000008780 -0.000000352 0.000005624 11 1 0.000001091 0.000010366 -0.000008007 12 1 -0.000053186 -0.000039915 -0.000082691 13 1 -0.000017319 -0.000017993 -0.000017101 14 1 -0.000014468 -0.000013835 -0.000029097 15 1 -0.000010473 -0.000010476 -0.000025873 16 1 -0.000018226 -0.000020562 -0.000028331 17 16 0.000007539 -0.000153718 0.000228626 18 8 0.000071839 0.000001612 0.000019478 19 8 0.000045081 0.000236634 -0.000010094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240453 RMS 0.000083215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219178 RMS 0.000049439 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.05D-05 DEPred=-8.44D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 5.0454D-01 9.3013D-02 Trust test= 1.24D+00 RLast= 3.10D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00630 0.01203 0.01258 0.01297 0.01767 Eigenvalues --- 0.01906 0.02068 0.02942 0.02956 0.02970 Eigenvalues --- 0.03058 0.04954 0.05273 0.05362 0.07039 Eigenvalues --- 0.07713 0.08236 0.10418 0.11293 0.12089 Eigenvalues --- 0.13435 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18321 0.20706 0.22694 Eigenvalues --- 0.24997 0.25030 0.28306 0.28582 0.29782 Eigenvalues --- 0.31334 0.32103 0.32773 0.33196 0.34133 Eigenvalues --- 0.35618 0.35752 0.35874 0.35909 0.35995 Eigenvalues --- 0.36059 0.37469 0.51661 0.58395 0.59010 Eigenvalues --- 0.93067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.57605133D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31885 -0.31885 Iteration 1 RMS(Cart)= 0.00486504 RMS(Int)= 0.00000614 Iteration 2 RMS(Cart)= 0.00001025 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86156 0.00003 -0.00003 0.00029 0.00026 2.86181 R2 2.88503 -0.00002 0.00005 -0.00002 0.00002 2.88505 R3 2.09455 0.00001 -0.00001 0.00005 0.00004 2.09459 R4 2.72926 -0.00008 -0.00004 -0.00039 -0.00043 2.72883 R5 2.53731 -0.00003 0.00003 0.00004 0.00006 2.53737 R6 2.03988 0.00000 -0.00001 0.00001 0.00000 2.03987 R7 2.80481 0.00006 -0.00004 0.00027 0.00023 2.80504 R8 2.51953 0.00005 -0.00008 0.00013 0.00005 2.51958 R9 2.85329 -0.00004 0.00004 -0.00023 -0.00019 2.85310 R10 2.52339 0.00005 -0.00012 0.00013 0.00002 2.52341 R11 2.82013 0.00015 -0.00008 0.00062 0.00054 2.82067 R12 2.08714 -0.00002 0.00000 -0.00008 -0.00008 2.08707 R13 3.55349 -0.00018 0.00043 -0.00114 -0.00072 3.55278 R14 2.04678 0.00000 -0.00002 -0.00001 -0.00003 2.04675 R15 2.04281 0.00001 -0.00001 0.00004 0.00003 2.04284 R16 2.04471 0.00000 -0.00004 0.00002 -0.00002 2.04470 R17 2.04221 0.00000 -0.00002 0.00001 -0.00001 2.04220 R18 2.04078 -0.00001 -0.00004 -0.00002 -0.00005 2.04072 R19 3.21597 0.00003 -0.00011 -0.00009 -0.00019 3.21577 R20 2.75156 -0.00022 -0.00006 -0.00029 -0.00036 2.75120 A1 1.89673 -0.00002 -0.00024 0.00007 -0.00017 1.89656 A2 2.00230 0.00002 0.00000 0.00032 0.00031 2.00261 A3 1.86462 -0.00005 -0.00012 -0.00034 -0.00046 1.86417 A4 1.99568 -0.00001 -0.00002 -0.00004 -0.00007 1.99561 A5 1.89217 0.00006 0.00048 0.00007 0.00055 1.89272 A6 1.80290 0.00001 -0.00005 -0.00012 -0.00017 1.80273 A7 2.00663 -0.00002 0.00004 -0.00009 -0.00005 2.00658 A8 2.07744 0.00001 -0.00004 0.00006 0.00003 2.07747 A9 2.19881 0.00001 -0.00001 0.00002 0.00001 2.19883 A10 1.96057 0.00002 0.00002 0.00020 0.00022 1.96079 A11 2.13050 -0.00002 0.00001 -0.00017 -0.00016 2.13034 A12 2.19211 0.00000 -0.00003 -0.00002 -0.00005 2.19205 A13 1.96159 -0.00002 -0.00002 -0.00016 -0.00020 1.96140 A14 2.18189 0.00002 -0.00001 0.00013 0.00012 2.18201 A15 2.13958 0.00000 0.00008 0.00004 0.00012 2.13970 A16 1.92595 -0.00006 -0.00072 -0.00110 -0.00183 1.92412 A17 1.97245 -0.00002 -0.00002 0.00000 -0.00002 1.97243 A18 1.81129 0.00013 0.00110 0.00155 0.00265 1.81394 A19 1.98859 0.00006 -0.00008 0.00074 0.00065 1.98924 A20 1.82920 -0.00006 -0.00028 -0.00017 -0.00045 1.82875 A21 1.92246 -0.00004 0.00010 -0.00095 -0.00085 1.92160 A22 2.02673 0.00002 -0.00005 -0.00002 -0.00008 2.02665 A23 2.18529 -0.00002 0.00004 -0.00009 -0.00005 2.18524 A24 2.07115 0.00000 0.00002 0.00011 0.00013 2.07128 A25 2.15658 0.00000 0.00001 0.00000 0.00001 2.15658 A26 2.15353 0.00000 -0.00003 0.00002 -0.00001 2.15352 A27 1.97303 0.00000 0.00002 -0.00005 -0.00002 1.97300 A28 2.15403 0.00000 -0.00001 0.00003 0.00002 2.15405 A29 2.15737 0.00000 -0.00002 0.00000 -0.00002 2.15735 A30 1.97167 -0.00001 0.00004 -0.00007 -0.00003 1.97164 A31 1.69109 0.00002 -0.00001 0.00023 0.00022 1.69131 A32 1.86744 0.00006 0.00076 0.00036 0.00112 1.86856 A33 1.94500 -0.00010 -0.00025 -0.00113 -0.00139 1.94362 A34 2.03534 0.00002 -0.00003 -0.00004 -0.00007 2.03527 D1 -0.92868 -0.00003 -0.00042 -0.00024 -0.00066 -0.92934 D2 2.23792 -0.00002 -0.00025 0.00001 -0.00024 2.23768 D3 3.09615 -0.00001 -0.00018 -0.00050 -0.00068 3.09547 D4 -0.02044 0.00000 0.00000 -0.00025 -0.00026 -0.02069 D5 1.10958 0.00001 -0.00004 -0.00031 -0.00035 1.10923 D6 -2.00701 0.00001 0.00014 -0.00006 0.00008 -2.00693 D7 0.88916 0.00003 -0.00085 -0.00215 -0.00300 0.88616 D8 -2.25114 -0.00001 0.00097 -0.00449 -0.00352 -2.25466 D9 -3.13201 0.00002 -0.00108 -0.00169 -0.00277 -3.13478 D10 0.01088 -0.00002 0.00074 -0.00403 -0.00329 0.00759 D11 -1.13138 0.00006 -0.00085 -0.00182 -0.00267 -1.13404 D12 2.01151 0.00003 0.00098 -0.00416 -0.00318 2.00833 D13 -1.03975 -0.00002 -0.00021 -0.00083 -0.00104 -1.04078 D14 1.00153 -0.00004 -0.00030 -0.00089 -0.00120 1.00034 D15 3.12518 -0.00002 -0.00013 -0.00097 -0.00110 3.12408 D16 0.03471 0.00000 0.00043 0.00067 0.00110 0.03581 D17 -3.11287 0.00001 0.00011 0.00051 0.00062 -3.11225 D18 -3.13391 -0.00001 0.00024 0.00040 0.00064 -3.13326 D19 0.00171 0.00001 -0.00008 0.00024 0.00016 0.00187 D20 -0.01648 0.00005 0.00175 0.00376 0.00552 -0.01096 D21 3.10923 0.00003 0.00414 0.00458 0.00872 3.11795 D22 3.12377 0.00008 -0.00015 0.00620 0.00606 3.12982 D23 -0.03371 0.00006 0.00224 0.00702 0.00926 -0.02445 D24 -0.01100 0.00000 -0.00098 0.00025 -0.00073 -0.01173 D25 -3.14053 0.00005 -0.00115 0.00285 0.00169 -3.13884 D26 3.13207 -0.00004 0.00110 -0.00242 -0.00132 3.13075 D27 0.00253 0.00001 0.00092 0.00018 0.00110 0.00364 D28 -0.86132 -0.00005 -0.00169 -0.00319 -0.00487 -0.86620 D29 -3.11071 -0.00007 -0.00095 -0.00325 -0.00421 -3.11492 D30 1.09017 -0.00009 -0.00175 -0.00307 -0.00483 1.08535 D31 2.29571 -0.00003 -0.00401 -0.00398 -0.00798 2.28773 D32 0.04633 -0.00005 -0.00328 -0.00404 -0.00732 0.03901 D33 -2.03597 -0.00007 -0.00407 -0.00386 -0.00794 -2.04391 D34 -0.00713 -0.00001 -0.00104 -0.00165 -0.00269 -0.00982 D35 -3.13084 0.00004 -0.00158 0.00093 -0.00065 -3.13149 D36 3.11702 -0.00004 0.00158 -0.00076 0.00082 3.11785 D37 -0.00668 0.00002 0.00104 0.00182 0.00287 -0.00382 D38 0.88267 0.00005 0.00047 0.00079 0.00125 0.88392 D39 -2.25336 0.00004 0.00077 0.00094 0.00170 -2.25165 D40 3.12328 0.00002 -0.00024 0.00044 0.00020 3.12348 D41 -0.01274 0.00001 0.00006 0.00059 0.00065 -0.01210 D42 -1.05724 -0.00003 -0.00035 -0.00043 -0.00079 -1.05802 D43 2.08992 -0.00004 -0.00005 -0.00028 -0.00034 2.08959 D44 -1.08105 0.00006 0.00053 0.00026 0.00079 -1.08026 D45 0.92535 -0.00002 0.00046 -0.00078 -0.00032 0.92504 D46 0.93995 0.00002 0.00007 -0.00040 -0.00032 0.93963 D47 2.94636 -0.00007 0.00001 -0.00144 -0.00143 2.94493 D48 3.08596 0.00003 -0.00014 -0.00015 -0.00028 3.08568 D49 -1.19082 -0.00005 -0.00021 -0.00119 -0.00139 -1.19221 D50 0.05871 -0.00003 0.00017 0.00086 0.00103 0.05974 D51 -1.88443 -0.00007 -0.00060 0.00068 0.00008 -1.88435 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.015735 0.001800 NO RMS Displacement 0.004865 0.001200 NO Predicted change in Energy=-2.640731D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677678 1.240453 -0.709833 2 6 0 0.463502 1.975892 0.596569 3 6 0 1.431381 -0.055859 -0.422902 4 6 0 0.800471 -0.846917 0.663150 5 6 0 -0.424261 -0.170220 1.230245 6 6 0 -0.119895 1.252097 1.565414 7 6 0 2.529835 -0.399656 -1.095886 8 6 0 1.234742 -2.031783 1.099732 9 1 0 1.117276 1.854485 -1.521183 10 1 0 0.757915 3.011904 0.668841 11 1 0 -0.373587 1.619240 2.552298 12 1 0 -0.886678 -0.737190 2.057576 13 1 0 2.096846 -2.537844 0.689171 14 1 0 0.752133 -2.592389 1.886501 15 1 0 2.956350 0.198161 -1.889179 16 1 0 3.079081 -1.313610 -0.912156 17 16 0 -1.606205 -0.076774 -0.228817 18 8 0 -0.631060 0.904788 -1.219503 19 8 0 -1.725047 -1.423430 -0.769156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514407 0.000000 3 C 1.526703 2.470652 0.000000 4 C 2.501454 2.843630 1.484361 0.000000 5 C 2.639729 2.407378 2.487846 1.509795 0.000000 6 C 2.411018 1.342719 2.840881 2.463131 1.492637 7 C 2.503893 3.574544 1.333307 2.506980 3.766989 8 C 3.780526 4.112110 2.502271 1.335329 2.496946 9 H 1.108408 2.219691 2.225824 3.488444 3.747815 10 H 2.246157 1.079455 3.325151 3.859060 3.440731 11 H 3.448208 2.157034 3.862082 3.321027 2.225435 12 H 3.743906 3.364274 3.462713 2.191560 1.104428 13 H 4.271625 4.801063 2.799965 2.130845 3.500626 14 H 4.630030 4.755673 3.496957 2.132041 2.771548 15 H 2.769400 3.943800 2.130733 3.500626 4.614654 16 H 3.511539 4.465235 2.129841 2.809173 4.262701 17 S 2.680035 3.029585 3.043851 2.679704 1.880049 18 O 1.444032 2.375594 2.410617 2.943150 2.683220 19 O 3.587879 4.267358 3.457337 2.960086 2.694472 6 7 8 9 10 6 C 0.000000 7 C 4.102667 0.000000 8 C 3.582705 3.026854 0.000000 9 H 3.379429 2.693947 4.688931 0.000000 10 H 2.161323 4.229977 5.084468 2.502991 0.000000 11 H 1.083094 5.080851 4.245779 4.344106 2.601389 12 H 2.188022 4.661632 2.663430 4.851816 4.323075 13 H 4.477209 2.818822 1.080686 5.013759 5.709015 14 H 3.955200 4.106450 1.079905 5.614297 5.735053 15 H 4.744289 1.081024 4.107332 2.502204 4.392463 16 H 4.791101 1.082007 2.822243 3.775767 5.157270 17 S 2.682216 4.238265 3.695684 3.580128 3.991840 18 O 2.852661 3.421712 4.181330 2.012365 3.151989 19 O 3.896816 4.388495 3.552913 4.403302 5.282530 11 12 13 14 15 11 H 0.000000 12 H 2.461864 0.000000 13 H 5.182242 3.743835 0.000000 14 H 4.410028 2.481277 1.801340 0.000000 15 H 5.730154 5.587541 3.856470 5.186665 0.000000 16 H 5.703066 4.987866 2.242272 3.857777 1.804186 17 S 3.482874 2.486254 4.540061 4.045324 4.863054 18 O 3.847494 3.674326 4.789178 4.877574 3.717163 19 O 4.702801 3.027243 4.239753 3.815154 5.079320 16 17 18 19 16 H 0.000000 17 S 4.893733 0.000000 18 O 4.333693 1.701714 0.000000 19 O 4.807510 1.455874 2.611555 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.470102 -1.399941 -0.530592 2 6 0 -0.153688 -1.910873 0.859465 3 6 0 -1.379533 -0.179864 -0.407433 4 6 0 -0.844939 0.829024 0.541083 5 6 0 0.460296 0.396781 1.164791 6 6 0 0.341328 -0.990524 1.702560 7 6 0 -2.518221 -0.073854 -1.092896 8 6 0 -1.422167 2.000497 0.819583 9 1 0 -0.835082 -2.172351 -1.236808 10 1 0 -0.313893 -2.954721 1.082937 11 1 0 0.647643 -1.180021 2.724008 12 1 0 0.854004 1.128065 1.892787 13 1 0 -2.344797 2.332344 0.365147 14 1 0 -1.007960 2.722304 1.507786 15 1 0 -2.872128 -0.826160 -1.783836 16 1 0 -3.177271 0.781507 -1.023980 17 16 0 1.632437 0.245507 -0.297326 18 8 0 0.781312 -0.979759 -1.115945 19 8 0 1.575268 1.506439 -1.022828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589833 1.1201667 0.9672927 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 352.8108216983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\ExoPdtFromIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001185 0.001061 -0.002364 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323570752531E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9991 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 0.000018129 -0.000008828 -0.000000947 2 6 -0.000071337 0.000021568 0.000040176 3 6 -0.000006118 0.000046822 0.000050058 4 6 0.000043232 0.000010182 0.000023128 5 6 -0.000129137 -0.000044706 -0.000184002 6 6 0.000075820 0.000089557 0.000002214 7 6 -0.000089593 -0.000075916 -0.000103602 8 6 -0.000015031 -0.000014669 -0.000022470 9 1 0.000025416 0.000007743 0.000012303 10 1 0.000006094 -0.000005530 0.000004541 11 1 0.000001386 -0.000007881 -0.000007324 12 1 -0.000034999 -0.000012808 -0.000020571 13 1 0.000015569 0.000009949 0.000020351 14 1 0.000007237 0.000001505 0.000005666 15 1 0.000019641 0.000020041 0.000018362 16 1 0.000018901 0.000000883 0.000014878 17 16 0.000008768 -0.000077633 0.000224831 18 8 0.000061395 -0.000001768 -0.000073998 19 8 0.000044627 0.000041490 -0.000003593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224831 RMS 0.000056451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184429 RMS 0.000026970 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.39D-06 DEPred=-2.64D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 5.0454D-01 7.2845D-02 Trust test= 1.28D+00 RLast= 2.43D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00379 0.01209 0.01284 0.01398 0.01768 Eigenvalues --- 0.01906 0.02078 0.02942 0.02958 0.02972 Eigenvalues --- 0.03278 0.04952 0.05274 0.05326 0.07002 Eigenvalues --- 0.07803 0.08420 0.10463 0.11243 0.12620 Eigenvalues --- 0.13513 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16012 0.18469 0.20728 0.23254 Eigenvalues --- 0.24998 0.25030 0.28356 0.28663 0.29799 Eigenvalues --- 0.31383 0.32231 0.32773 0.33206 0.34092 Eigenvalues --- 0.35618 0.35763 0.35873 0.35910 0.35999 Eigenvalues --- 0.36059 0.37427 0.51627 0.58398 0.59009 Eigenvalues --- 0.92967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.57994101D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39368 -0.39308 -0.00059 Iteration 1 RMS(Cart)= 0.00394761 RMS(Int)= 0.00000372 Iteration 2 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86181 0.00003 0.00010 0.00012 0.00022 2.86204 R2 2.88505 -0.00002 0.00001 -0.00001 0.00000 2.88505 R3 2.09459 0.00001 0.00001 0.00001 0.00003 2.09461 R4 2.72883 -0.00001 -0.00017 -0.00003 -0.00020 2.72862 R5 2.53737 -0.00003 0.00002 -0.00012 -0.00010 2.53727 R6 2.03987 0.00000 0.00000 -0.00002 -0.00002 2.03985 R7 2.80504 -0.00002 0.00009 -0.00010 -0.00001 2.80502 R8 2.51958 0.00001 0.00002 -0.00003 -0.00001 2.51957 R9 2.85310 0.00001 -0.00007 0.00005 -0.00003 2.85307 R10 2.52341 0.00001 0.00001 -0.00005 -0.00004 2.52337 R11 2.82067 0.00009 0.00021 0.00012 0.00033 2.82101 R12 2.08707 0.00001 -0.00003 0.00003 0.00000 2.08707 R13 3.55278 -0.00018 -0.00028 -0.00072 -0.00100 3.55178 R14 2.04675 -0.00001 -0.00001 -0.00004 -0.00005 2.04670 R15 2.04284 0.00001 0.00001 0.00001 0.00002 2.04286 R16 2.04470 0.00001 -0.00001 0.00003 0.00002 2.04471 R17 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R18 2.04072 0.00000 -0.00002 -0.00001 -0.00003 2.04069 R19 3.21577 0.00007 -0.00008 0.00029 0.00021 3.21598 R20 2.75120 -0.00004 -0.00014 -0.00004 -0.00018 2.75103 A1 1.89656 0.00002 -0.00007 0.00051 0.00045 1.89701 A2 2.00261 0.00000 0.00012 -0.00014 -0.00002 2.00259 A3 1.86417 0.00000 -0.00018 -0.00007 -0.00025 1.86391 A4 1.99561 -0.00001 -0.00003 -0.00009 -0.00012 1.99550 A5 1.89272 -0.00004 0.00022 -0.00055 -0.00033 1.89239 A6 1.80273 0.00002 -0.00007 0.00027 0.00020 1.80293 A7 2.00658 -0.00001 -0.00002 0.00003 0.00001 2.00658 A8 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 A9 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19881 A10 1.96079 0.00001 0.00008 0.00011 0.00019 1.96098 A11 2.13034 0.00000 -0.00006 -0.00002 -0.00008 2.13026 A12 2.19205 -0.00001 -0.00002 -0.00008 -0.00010 2.19195 A13 1.96140 -0.00001 -0.00008 -0.00012 -0.00020 1.96120 A14 2.18201 0.00000 0.00005 0.00001 0.00006 2.18208 A15 2.13970 0.00001 0.00005 0.00010 0.00015 2.13985 A16 1.92412 -0.00001 -0.00072 -0.00044 -0.00116 1.92296 A17 1.97243 0.00000 -0.00001 0.00006 0.00006 1.97249 A18 1.81394 0.00001 0.00104 0.00043 0.00147 1.81541 A19 1.98924 0.00001 0.00026 0.00001 0.00027 1.98951 A20 1.82875 0.00002 -0.00018 0.00029 0.00011 1.82886 A21 1.92160 -0.00003 -0.00034 -0.00029 -0.00063 1.92097 A22 2.02665 0.00001 -0.00003 -0.00008 -0.00012 2.02653 A23 2.18524 0.00000 -0.00002 0.00010 0.00008 2.18532 A24 2.07128 -0.00001 0.00005 -0.00002 0.00003 2.07131 A25 2.15658 0.00000 0.00000 -0.00002 -0.00001 2.15657 A26 2.15352 0.00000 0.00000 0.00002 0.00002 2.15354 A27 1.97300 0.00000 -0.00001 0.00002 0.00001 1.97301 A28 2.15405 0.00000 0.00001 0.00002 0.00002 2.15407 A29 2.15735 0.00000 -0.00001 0.00002 0.00001 2.15736 A30 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 A31 1.69131 0.00001 0.00009 0.00012 0.00021 1.69152 A32 1.86856 -0.00003 0.00044 -0.00005 0.00039 1.86895 A33 1.94362 -0.00003 -0.00055 -0.00054 -0.00108 1.94253 A34 2.03527 -0.00002 -0.00003 -0.00026 -0.00028 2.03498 D1 -0.92934 0.00002 -0.00026 0.00043 0.00017 -0.92918 D2 2.23768 0.00001 -0.00009 0.00017 0.00008 2.23776 D3 3.09547 0.00001 -0.00027 0.00022 -0.00005 3.09542 D4 -0.02069 0.00000 -0.00010 -0.00003 -0.00013 -0.02083 D5 1.10923 -0.00001 -0.00014 0.00001 -0.00013 1.10910 D6 -2.00693 -0.00002 0.00003 -0.00024 -0.00021 -2.00714 D7 0.88616 -0.00002 -0.00118 -0.00203 -0.00321 0.88294 D8 -2.25466 -0.00003 -0.00138 -0.00315 -0.00453 -2.25919 D9 -3.13478 -0.00001 -0.00109 -0.00185 -0.00295 -3.13773 D10 0.00759 -0.00002 -0.00129 -0.00297 -0.00426 0.00333 D11 -1.13404 -0.00002 -0.00105 -0.00192 -0.00297 -1.13702 D12 2.00833 -0.00003 -0.00125 -0.00304 -0.00429 2.00404 D13 -1.04078 0.00000 -0.00041 -0.00056 -0.00097 -1.04175 D14 1.00034 0.00002 -0.00047 -0.00027 -0.00074 0.99959 D15 3.12408 0.00000 -0.00043 -0.00049 -0.00093 3.12315 D16 0.03581 -0.00002 0.00044 0.00012 0.00056 0.03637 D17 -3.11225 -0.00001 0.00024 -0.00007 0.00017 -3.11207 D18 -3.13326 0.00000 0.00025 0.00039 0.00065 -3.13261 D19 0.00187 0.00000 0.00006 0.00020 0.00027 0.00213 D20 -0.01096 0.00003 0.00217 0.00275 0.00492 -0.00604 D21 3.11795 0.00002 0.00344 0.00283 0.00627 3.12422 D22 3.12982 0.00004 0.00238 0.00391 0.00630 3.13612 D23 -0.02445 0.00003 0.00365 0.00399 0.00764 -0.01681 D24 -0.01173 0.00003 -0.00029 0.00208 0.00179 -0.00994 D25 -3.13884 -0.00001 0.00066 -0.00044 0.00023 -3.13861 D26 3.13075 0.00002 -0.00052 0.00081 0.00029 3.13104 D27 0.00364 -0.00002 0.00044 -0.00171 -0.00127 0.00236 D28 -0.86620 -0.00001 -0.00192 -0.00209 -0.00401 -0.87020 D29 -3.11492 -0.00002 -0.00166 -0.00178 -0.00344 -3.11835 D30 1.08535 0.00001 -0.00190 -0.00173 -0.00363 1.08172 D31 2.28773 0.00000 -0.00315 -0.00216 -0.00531 2.28241 D32 0.03901 -0.00001 -0.00289 -0.00186 -0.00474 0.03426 D33 -2.04391 0.00002 -0.00313 -0.00181 -0.00494 -2.04885 D34 -0.00982 0.00003 -0.00106 0.00128 0.00022 -0.00960 D35 -3.13149 0.00000 -0.00026 -0.00068 -0.00093 -3.13242 D36 3.11785 0.00002 0.00033 0.00137 0.00170 3.11954 D37 -0.00382 -0.00001 0.00113 -0.00059 0.00054 -0.00328 D38 0.88392 0.00001 0.00049 0.00046 0.00096 0.88487 D39 -2.25165 0.00000 0.00067 0.00064 0.00131 -2.25034 D40 3.12348 0.00001 0.00008 0.00018 0.00026 3.12373 D41 -0.01210 0.00000 0.00026 0.00036 0.00061 -0.01148 D42 -1.05802 -0.00001 -0.00031 0.00002 -0.00029 -1.05832 D43 2.08959 -0.00001 -0.00013 0.00019 0.00006 2.08965 D44 -1.08026 0.00000 0.00031 -0.00025 0.00007 -1.08019 D45 0.92504 -0.00003 -0.00012 -0.00079 -0.00092 0.92412 D46 0.93963 0.00000 -0.00013 -0.00044 -0.00057 0.93906 D47 2.94493 -0.00003 -0.00056 -0.00099 -0.00155 2.94337 D48 3.08568 0.00001 -0.00011 -0.00042 -0.00053 3.08514 D49 -1.19221 -0.00002 -0.00055 -0.00097 -0.00151 -1.19373 D50 0.05974 -0.00002 0.00041 0.00071 0.00112 0.06085 D51 -1.88435 0.00001 0.00003 0.00086 0.00089 -1.88347 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012437 0.001800 NO RMS Displacement 0.003948 0.001200 NO Predicted change in Energy=-9.794533D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678623 1.241294 -0.708694 2 6 0 0.463823 1.975235 0.598586 3 6 0 1.430655 -0.056348 -0.423401 4 6 0 0.800647 -0.846702 0.663678 5 6 0 -0.425770 -0.171237 1.228553 6 6 0 -0.121146 1.250706 1.565862 7 6 0 2.526396 -0.402518 -1.099574 8 6 0 1.237815 -2.029192 1.103732 9 1 0 1.119524 1.856052 -1.518804 10 1 0 0.759167 3.010850 0.672566 11 1 0 -0.375629 1.616716 2.552933 12 1 0 -0.889774 -0.739150 2.054350 13 1 0 2.102097 -2.533608 0.695753 14 1 0 0.756270 -2.588931 1.891747 15 1 0 2.952528 0.194942 -1.893358 16 1 0 3.074368 -1.317532 -0.917269 17 16 0 -1.605860 -0.075718 -0.231193 18 8 0 -0.629974 0.907526 -1.219670 19 8 0 -1.723281 -1.421034 -0.774916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514526 0.000000 3 C 1.526702 2.471143 0.000000 4 C 2.501604 2.842713 1.484355 0.000000 5 C 2.639669 2.407400 2.487662 1.509781 0.000000 6 C 2.411083 1.342666 2.841415 2.462267 1.492814 7 C 2.503831 3.576544 1.333301 2.506903 3.766822 8 C 3.780697 4.109705 2.502287 1.335308 2.497017 9 H 1.108422 2.219795 2.225755 3.488522 3.747773 10 H 2.246262 1.079444 3.325619 3.857785 3.440766 11 H 3.448274 2.157008 3.862689 3.319841 2.225594 12 H 3.743853 3.364425 3.462637 2.191589 1.104430 13 H 4.271841 4.798233 2.800027 2.130833 3.500683 14 H 4.630221 4.752831 3.496953 2.132014 2.771695 15 H 2.769283 3.946249 2.130732 3.500578 4.614468 16 H 3.511509 4.467111 2.129856 2.809071 4.262571 17 S 2.679812 3.029609 3.042654 2.680763 1.879520 18 O 1.443926 2.375384 2.410246 2.944654 2.683137 19 O 3.586296 4.266682 3.454452 2.961355 2.694330 6 7 8 9 10 6 C 0.000000 7 C 4.104531 0.000000 8 C 3.580234 3.026726 0.000000 9 H 3.379477 2.693730 4.689010 0.000000 10 H 2.161258 4.232571 5.081047 2.503102 0.000000 11 H 1.083067 5.083292 4.242173 4.344169 2.601375 12 H 2.188364 4.661628 2.663554 4.851781 4.323289 13 H 4.474475 2.818647 1.080678 5.013863 5.704823 14 H 3.952072 4.106306 1.079889 5.614418 5.730965 15 H 4.746400 1.081036 4.107257 2.501895 4.395922 16 H 4.793026 1.082017 2.822027 3.775566 5.159712 17 S 2.682011 4.235142 3.699267 3.580139 3.992122 18 O 2.852343 3.419547 4.184632 2.012442 3.151863 19 O 3.896700 4.382069 3.559110 4.401614 5.281984 11 12 13 14 15 11 H 0.000000 12 H 2.462323 0.000000 13 H 5.178169 3.743949 0.000000 14 H 4.405205 2.481450 1.801308 0.000000 15 H 5.733024 5.587505 3.856385 5.186571 0.000000 16 H 5.705663 4.987933 2.241872 3.857539 1.804210 17 S 3.482694 2.485282 4.544161 4.050034 4.859522 18 O 3.847099 3.673995 4.793167 4.881372 3.714290 19 O 4.703049 3.027283 4.246669 3.824035 5.072029 16 17 18 19 16 H 0.000000 17 S 4.890536 0.000000 18 O 4.331799 1.701825 0.000000 19 O 4.800877 1.455780 2.610616 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463824 -1.402457 -0.528786 2 6 0 -0.146562 -1.909809 0.862518 3 6 0 -1.377415 -0.185143 -0.409126 4 6 0 -0.849425 0.825800 0.540890 5 6 0 0.458392 0.400744 1.164092 6 6 0 0.344637 -0.986257 1.704259 7 6 0 -2.513285 -0.082256 -1.099710 8 6 0 -1.434818 1.992553 0.822045 9 1 0 -0.825573 -2.177445 -1.233861 10 1 0 -0.303344 -2.953777 1.087799 11 1 0 0.651062 -1.172785 2.726191 12 1 0 0.849275 1.134952 1.890670 13 1 0 -2.360244 2.318569 0.369093 14 1 0 -1.025714 2.715637 1.511932 15 1 0 -2.862553 -0.836052 -1.791407 16 1 0 -3.175145 0.771164 -1.033569 17 16 0 1.631595 0.251860 -0.296738 18 8 0 0.786577 -0.978929 -1.113630 19 8 0 1.568487 1.510295 -1.025886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584535 1.1196906 0.9681575 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 352.8157838056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\ExoPdtFromIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000413 0.000466 -0.002127 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323582957245E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9991 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 0.000035932 0.000027793 0.000053239 2 6 -0.000020389 0.000013029 -0.000027566 3 6 -0.000015523 0.000027442 0.000015032 4 6 0.000027563 -0.000010978 -0.000021855 5 6 -0.000091849 0.000027076 -0.000077518 6 6 0.000032402 0.000027772 0.000037882 7 6 0.000006161 -0.000013032 -0.000021314 8 6 0.000008544 -0.000001881 0.000017509 9 1 0.000017656 0.000011644 0.000024492 10 1 -0.000001784 0.000002406 -0.000005681 11 1 -0.000003398 -0.000010467 -0.000000038 12 1 -0.000009380 -0.000003982 0.000018854 13 1 -0.000000328 -0.000003763 -0.000001072 14 1 -0.000009514 -0.000011689 -0.000008394 15 1 -0.000003573 -0.000000454 -0.000007604 16 1 -0.000006643 -0.000018189 -0.000014029 17 16 0.000002095 -0.000001725 0.000130754 18 8 0.000019845 0.000018073 -0.000098498 19 8 0.000012183 -0.000079073 -0.000014190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130754 RMS 0.000033783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085535 RMS 0.000021576 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.22D-06 DEPred=-9.79D-07 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 5.0454D-01 5.9532D-02 Trust test= 1.25D+00 RLast= 1.98D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00268 0.01206 0.01291 0.01377 0.01767 Eigenvalues --- 0.01914 0.02062 0.02937 0.02958 0.02967 Eigenvalues --- 0.03577 0.04958 0.05272 0.05338 0.06946 Eigenvalues --- 0.07973 0.08378 0.10616 0.11392 0.12933 Eigenvalues --- 0.14090 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16051 0.18216 0.20719 0.22112 Eigenvalues --- 0.25007 0.25045 0.28276 0.28633 0.29773 Eigenvalues --- 0.31233 0.32369 0.32781 0.33252 0.33748 Eigenvalues --- 0.35618 0.35752 0.35871 0.35909 0.35999 Eigenvalues --- 0.36060 0.37565 0.51919 0.58392 0.59048 Eigenvalues --- 0.94218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.27893118D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37347 -0.25202 -0.27649 0.15505 Iteration 1 RMS(Cart)= 0.00241933 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86204 0.00000 0.00013 -0.00012 0.00001 2.86205 R2 2.88505 0.00000 -0.00002 0.00005 0.00003 2.88508 R3 2.09461 0.00000 0.00002 -0.00003 -0.00001 2.09460 R4 2.72862 0.00004 -0.00011 0.00018 0.00007 2.72870 R5 2.53727 0.00002 -0.00004 0.00001 -0.00003 2.53724 R6 2.03985 0.00000 0.00000 0.00000 0.00000 2.03985 R7 2.80502 0.00001 0.00004 -0.00002 0.00002 2.80504 R8 2.51957 0.00003 0.00004 -0.00001 0.00004 2.51961 R9 2.85307 0.00004 -0.00005 0.00018 0.00013 2.85320 R10 2.52337 0.00002 0.00004 -0.00005 0.00000 2.52336 R11 2.82101 0.00004 0.00023 -0.00008 0.00014 2.82115 R12 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R13 3.55178 -0.00009 -0.00067 0.00006 -0.00061 3.55117 R14 2.04670 0.00000 -0.00001 -0.00002 -0.00003 2.04667 R15 2.04286 0.00000 0.00002 0.00000 0.00002 2.04288 R16 2.04471 0.00001 0.00002 0.00001 0.00003 2.04475 R17 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04218 R18 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R19 3.21598 0.00008 0.00011 0.00031 0.00042 3.21640 R20 2.75103 0.00008 -0.00008 0.00012 0.00004 2.75107 A1 1.89701 0.00003 0.00026 0.00033 0.00059 1.89759 A2 2.00259 -0.00002 0.00003 -0.00030 -0.00027 2.00232 A3 1.86391 0.00002 -0.00009 0.00008 -0.00002 1.86390 A4 1.99550 0.00000 -0.00004 -0.00004 -0.00008 1.99542 A5 1.89239 -0.00005 -0.00029 -0.00029 -0.00058 1.89181 A6 1.80293 0.00001 0.00008 0.00021 0.00029 1.80322 A7 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A8 2.07748 0.00000 0.00002 -0.00009 -0.00006 2.07741 A9 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A10 1.96098 0.00000 0.00008 0.00000 0.00008 1.96106 A11 2.13026 0.00000 -0.00005 0.00003 -0.00003 2.13023 A12 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A13 1.96120 0.00000 -0.00009 -0.00005 -0.00014 1.96106 A14 2.18208 0.00001 0.00004 0.00004 0.00009 2.18216 A15 2.13985 -0.00001 0.00003 0.00001 0.00005 2.13990 A16 1.92296 0.00001 -0.00031 -0.00015 -0.00045 1.92251 A17 1.97249 0.00001 0.00003 0.00000 0.00002 1.97251 A18 1.81541 -0.00003 0.00034 -0.00001 0.00032 1.81573 A19 1.98951 -0.00001 0.00022 -0.00028 -0.00006 1.98945 A20 1.82886 0.00004 0.00012 0.00027 0.00039 1.82925 A21 1.92097 -0.00001 -0.00039 0.00023 -0.00016 1.92082 A22 2.02653 -0.00001 -0.00003 -0.00007 -0.00010 2.02643 A23 2.18532 0.00001 0.00001 0.00014 0.00015 2.18547 A24 2.07131 -0.00001 0.00002 -0.00007 -0.00005 2.07126 A25 2.15657 0.00000 -0.00001 -0.00002 -0.00003 2.15654 A26 2.15354 0.00000 0.00002 -0.00001 0.00002 2.15356 A27 1.97301 0.00000 -0.00001 0.00002 0.00001 1.97302 A28 2.15407 0.00000 0.00002 -0.00001 0.00001 2.15408 A29 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A30 1.97162 0.00000 -0.00003 0.00000 -0.00003 1.97160 A31 1.69152 0.00001 0.00011 0.00004 0.00015 1.69167 A32 1.86895 -0.00003 -0.00009 0.00008 -0.00001 1.86894 A33 1.94253 0.00001 -0.00045 0.00005 -0.00040 1.94214 A34 2.03498 -0.00003 -0.00010 -0.00024 -0.00034 2.03464 D1 -0.92918 0.00002 0.00019 0.00033 0.00051 -0.92866 D2 2.23776 0.00001 0.00012 0.00034 0.00046 2.23822 D3 3.09542 0.00001 -0.00001 0.00034 0.00033 3.09574 D4 -0.02083 0.00000 -0.00008 0.00035 0.00027 -0.02055 D5 1.10910 -0.00001 -0.00007 0.00019 0.00012 1.10923 D6 -2.00714 -0.00002 -0.00014 0.00021 0.00007 -2.00707 D7 0.88294 -0.00002 -0.00115 -0.00092 -0.00207 0.88087 D8 -2.25919 -0.00002 -0.00259 -0.00141 -0.00400 -2.26319 D9 -3.13773 -0.00001 -0.00091 -0.00108 -0.00199 -3.13972 D10 0.00333 -0.00002 -0.00235 -0.00157 -0.00392 -0.00060 D11 -1.13702 -0.00003 -0.00102 -0.00103 -0.00205 -1.13907 D12 2.00404 -0.00004 -0.00246 -0.00152 -0.00398 2.00005 D13 -1.04175 0.00001 -0.00038 -0.00026 -0.00065 -1.04240 D14 0.99959 0.00003 -0.00028 0.00001 -0.00026 0.99933 D15 3.12315 0.00001 -0.00042 -0.00006 -0.00048 3.12268 D16 0.03637 -0.00001 0.00013 -0.00013 0.00000 0.03637 D17 -3.11207 -0.00001 0.00009 -0.00005 0.00004 -3.11203 D18 -3.13261 -0.00001 0.00020 -0.00015 0.00005 -3.13256 D19 0.00213 0.00000 0.00016 -0.00006 0.00010 0.00223 D20 -0.00604 0.00001 0.00166 0.00113 0.00278 -0.00325 D21 3.12422 0.00001 0.00139 0.00132 0.00271 3.12693 D22 3.13612 0.00002 0.00316 0.00164 0.00480 3.14092 D23 -0.01681 0.00002 0.00289 0.00183 0.00472 -0.01209 D24 -0.00994 0.00000 0.00105 0.00008 0.00113 -0.00881 D25 -3.13861 0.00002 0.00085 0.00089 0.00174 -3.13687 D26 3.13104 -0.00001 -0.00059 -0.00048 -0.00106 3.12997 D27 0.00236 0.00001 -0.00079 0.00034 -0.00045 0.00191 D28 -0.87020 0.00001 -0.00127 -0.00084 -0.00210 -0.87231 D29 -3.11835 0.00001 -0.00133 -0.00033 -0.00166 -3.12001 D30 1.08172 0.00004 -0.00109 -0.00060 -0.00169 1.08003 D31 2.28241 0.00001 -0.00100 -0.00103 -0.00203 2.28038 D32 0.03426 0.00001 -0.00107 -0.00052 -0.00159 0.03268 D33 -2.04885 0.00004 -0.00083 -0.00079 -0.00161 -2.05047 D34 -0.00960 0.00000 0.00026 0.00003 0.00029 -0.00931 D35 -3.13242 0.00001 0.00034 0.00020 0.00054 -3.13188 D36 3.11954 0.00000 -0.00004 0.00024 0.00020 3.11974 D37 -0.00328 0.00001 0.00004 0.00041 0.00045 -0.00282 D38 0.88487 -0.00001 0.00028 0.00027 0.00055 0.88543 D39 -2.25034 -0.00001 0.00032 0.00019 0.00051 -2.24983 D40 3.12373 0.00000 0.00024 -0.00009 0.00015 3.12388 D41 -0.01148 0.00000 0.00028 -0.00017 0.00010 -0.01138 D42 -1.05832 0.00001 -0.00003 0.00021 0.00018 -1.05814 D43 2.08965 0.00000 0.00001 0.00013 0.00014 2.08979 D44 -1.08019 -0.00002 -0.00014 -0.00024 -0.00037 -1.08056 D45 0.92412 -0.00001 -0.00060 -0.00014 -0.00074 0.92338 D46 0.93906 -0.00001 -0.00029 -0.00030 -0.00058 0.93848 D47 2.94337 0.00000 -0.00076 -0.00020 -0.00096 2.94242 D48 3.08514 0.00000 -0.00017 -0.00034 -0.00051 3.08464 D49 -1.19373 0.00000 -0.00063 -0.00024 -0.00088 -1.19460 D50 0.06085 0.00000 0.00046 0.00035 0.00081 0.06166 D51 -1.88347 0.00003 0.00063 0.00023 0.00086 -1.88260 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007601 0.001800 NO RMS Displacement 0.002419 0.001200 NO Predicted change in Energy=-3.382145D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679562 1.242145 -0.707593 2 6 0 0.463634 1.975374 0.599905 3 6 0 1.430717 -0.056210 -0.423139 4 6 0 0.801106 -0.846211 0.664440 5 6 0 -0.426441 -0.171454 1.227886 6 6 0 -0.122138 1.250372 1.566314 7 6 0 2.524293 -0.404294 -1.101868 8 6 0 1.239338 -2.027760 1.105955 9 1 0 1.121452 1.857495 -1.516705 10 1 0 0.758967 3.010936 0.674651 11 1 0 -0.377538 1.615748 2.553366 12 1 0 -0.891291 -0.739797 2.052968 13 1 0 2.104525 -2.531546 0.699123 14 1 0 0.757736 -2.587433 1.893980 15 1 0 2.949663 0.192503 -1.896572 16 1 0 3.070735 -1.320583 -0.921291 17 16 0 -1.604846 -0.075864 -0.232801 18 8 0 -0.628643 0.908785 -1.219948 19 8 0 -1.720352 -1.420858 -0.777789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514531 0.000000 3 C 1.526720 2.471681 0.000000 4 C 2.501695 2.842428 1.484365 0.000000 5 C 2.639618 2.407377 2.487609 1.509848 0.000000 6 C 2.411109 1.342648 2.841908 2.461995 1.492890 7 C 2.503846 3.578430 1.333320 2.506892 3.766802 8 C 3.780818 4.108880 2.502352 1.335306 2.497110 9 H 1.108415 2.219607 2.225713 3.488558 3.747717 10 H 2.246224 1.079442 3.326225 3.857390 3.440765 11 H 3.448318 2.157061 3.863265 3.319411 2.225619 12 H 3.743844 3.364427 3.462675 2.191698 1.104473 13 H 4.272015 4.797364 2.800139 2.130836 3.500774 14 H 4.630330 4.751877 3.497003 2.132018 2.771806 15 H 2.769256 3.948591 2.130742 3.500573 4.614410 16 H 3.511545 4.469267 2.129895 2.809055 4.262593 17 S 2.679756 3.029783 3.041587 2.680873 1.879197 18 O 1.443965 2.375405 2.409789 2.945354 2.683224 19 O 3.585540 4.266408 3.452141 2.961080 2.694059 6 7 8 9 10 6 C 0.000000 7 C 4.106179 0.000000 8 C 3.579343 3.026753 0.000000 9 H 3.379367 2.693648 4.689078 0.000000 10 H 2.161248 4.235113 5.079886 2.502770 0.000000 11 H 1.083051 5.085462 4.240807 4.344064 2.601493 12 H 2.188424 4.661734 2.663693 4.851765 4.323321 13 H 4.473584 2.818684 1.080677 5.013982 5.703528 14 H 3.950986 4.106327 1.079887 5.614485 5.729615 15 H 4.748330 1.081046 4.107305 2.501771 4.399307 16 H 4.795042 1.082033 2.822028 3.775501 5.162689 17 S 2.682189 4.232366 3.700209 3.580361 3.992419 18 O 2.852452 3.417473 4.185986 2.012696 3.151825 19 O 3.896740 4.376693 3.560420 4.401073 5.281799 11 12 13 14 15 11 H 0.000000 12 H 2.462302 0.000000 13 H 5.176766 3.744085 0.000000 14 H 4.403450 2.481597 1.801291 0.000000 15 H 5.735665 5.587574 3.856467 5.186605 0.000000 16 H 5.708404 4.988104 2.241815 3.857541 1.804234 17 S 3.482895 2.484896 4.545139 4.051292 4.856306 18 O 3.847174 3.674069 4.794676 4.882840 3.711489 19 O 4.703267 3.027272 4.247892 3.826247 5.065931 16 17 18 19 16 H 0.000000 17 S 4.887167 0.000000 18 O 4.329512 1.702047 0.000000 19 O 4.794285 1.455804 2.610473 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460465 -1.403885 -0.528214 2 6 0 -0.141337 -1.910371 0.862984 3 6 0 -1.376414 -0.188270 -0.409085 4 6 0 -0.851641 0.823124 0.542248 5 6 0 0.458069 0.401667 1.164080 6 6 0 0.347974 -0.985621 1.704481 7 6 0 -2.510444 -0.086063 -1.102823 8 6 0 -1.441006 1.987365 0.825502 9 1 0 -0.820914 -2.179946 -1.232764 10 1 0 -0.295530 -2.954702 1.088352 11 1 0 0.655369 -1.171230 2.726272 12 1 0 0.847630 1.136870 1.890425 13 1 0 -2.367919 2.310722 0.373689 14 1 0 -1.033895 2.711025 1.515961 15 1 0 -2.856914 -0.839715 -1.796096 16 1 0 -3.173154 0.766843 -1.038320 17 16 0 1.630448 0.256197 -0.297340 18 8 0 0.788702 -0.977487 -1.113706 19 8 0 1.562516 1.514150 -1.026932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576683 1.1198685 0.9688657 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 352.8224121320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\ExoPdtFromIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000193 -0.000035 -0.001290 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323587827913E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9991 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 0.000036244 0.000024994 0.000061192 2 6 0.000000127 -0.000008114 -0.000031148 3 6 -0.000018383 0.000000695 -0.000014524 4 6 0.000009455 -0.000011319 -0.000029435 5 6 -0.000019556 0.000030833 -0.000000742 6 6 -0.000005109 -0.000001618 0.000018232 7 6 -0.000012555 -0.000013601 -0.000017535 8 6 -0.000008846 0.000000448 0.000002594 9 1 0.000003996 0.000004281 0.000011179 10 1 -0.000003337 0.000006052 -0.000003787 11 1 0.000000909 -0.000005166 0.000001450 12 1 0.000006513 0.000000091 0.000015119 13 1 0.000003657 0.000000930 0.000002374 14 1 -0.000002011 -0.000003056 0.000000233 15 1 0.000004633 0.000006096 0.000005461 16 1 0.000001225 -0.000001274 0.000001846 17 16 0.000002221 0.000038545 0.000035723 18 8 0.000003137 0.000012437 -0.000046767 19 8 -0.000002321 -0.000081256 -0.000011464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081256 RMS 0.000020214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079547 RMS 0.000013223 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.87D-07 DEPred=-3.38D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.24D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00247 0.01183 0.01213 0.01297 0.01765 Eigenvalues --- 0.01903 0.02047 0.02918 0.02961 0.02966 Eigenvalues --- 0.03748 0.04960 0.05281 0.05393 0.06937 Eigenvalues --- 0.08022 0.08232 0.10619 0.11448 0.12228 Eigenvalues --- 0.13619 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16010 0.17761 0.20633 0.21737 Eigenvalues --- 0.25011 0.25048 0.28146 0.28687 0.29758 Eigenvalues --- 0.31310 0.32193 0.32782 0.33180 0.33626 Eigenvalues --- 0.35618 0.35746 0.35871 0.35909 0.35994 Eigenvalues --- 0.36063 0.37608 0.51866 0.58408 0.59071 Eigenvalues --- 0.94165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.23334846D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53335 -0.54615 -0.17576 0.23540 -0.04684 Iteration 1 RMS(Cart)= 0.00076698 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86205 -0.00002 -0.00005 -0.00006 -0.00011 2.86193 R2 2.88508 -0.00001 0.00002 -0.00005 -0.00003 2.88506 R3 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R4 2.72870 0.00002 0.00012 0.00000 0.00011 2.72881 R5 2.53724 0.00002 -0.00002 0.00002 0.00000 2.53724 R6 2.03985 0.00000 0.00000 0.00002 0.00002 2.03987 R7 2.80504 0.00000 -0.00004 0.00003 -0.00001 2.80504 R8 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R9 2.85320 0.00001 0.00011 -0.00004 0.00007 2.85327 R10 2.52336 0.00000 -0.00002 0.00002 0.00000 2.52336 R11 2.82115 0.00000 -0.00004 0.00002 -0.00002 2.82113 R12 2.08715 0.00001 0.00006 -0.00001 0.00005 2.08720 R13 3.55117 -0.00002 -0.00012 -0.00002 -0.00014 3.55103 R14 2.04667 0.00000 -0.00001 0.00001 -0.00001 2.04666 R15 2.04288 0.00000 0.00000 0.00000 0.00001 2.04289 R16 2.04475 0.00000 0.00001 0.00000 0.00001 2.04476 R17 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R18 2.04069 0.00000 0.00000 0.00001 0.00001 2.04070 R19 3.21640 0.00003 0.00024 0.00003 0.00027 3.21667 R20 2.75107 0.00008 0.00008 0.00005 0.00013 2.75120 A1 1.89759 0.00002 0.00030 0.00011 0.00041 1.89800 A2 2.00232 -0.00001 -0.00020 0.00002 -0.00018 2.00214 A3 1.86390 0.00001 0.00006 -0.00001 0.00006 1.86396 A4 1.99542 0.00000 -0.00003 0.00002 -0.00002 1.99541 A5 1.89181 -0.00003 -0.00034 -0.00010 -0.00044 1.89137 A6 1.80322 0.00000 0.00018 -0.00006 0.00012 1.80334 A7 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A8 2.07741 0.00000 -0.00004 -0.00001 -0.00006 2.07736 A9 2.19883 0.00000 0.00001 0.00000 0.00000 2.19883 A10 1.96106 0.00000 0.00000 0.00000 0.00001 1.96106 A11 2.13023 0.00000 0.00002 -0.00001 0.00000 2.13024 A12 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A13 1.96106 0.00000 -0.00004 0.00001 -0.00003 1.96103 A14 2.18216 0.00001 0.00002 0.00006 0.00008 2.18225 A15 2.13990 -0.00001 0.00001 -0.00006 -0.00005 2.13985 A16 1.92251 0.00001 0.00001 0.00004 0.00005 1.92256 A17 1.97251 0.00000 0.00001 -0.00006 -0.00005 1.97246 A18 1.81573 -0.00003 -0.00018 -0.00008 -0.00026 1.81547 A19 1.98945 -0.00001 -0.00017 0.00005 -0.00012 1.98933 A20 1.82925 0.00002 0.00025 -0.00001 0.00024 1.82949 A21 1.92082 0.00000 0.00010 0.00005 0.00015 1.92096 A22 2.02643 -0.00001 -0.00004 -0.00001 -0.00005 2.02638 A23 2.18547 0.00001 0.00009 -0.00001 0.00008 2.18555 A24 2.07126 0.00000 -0.00005 0.00002 -0.00003 2.07123 A25 2.15654 0.00000 -0.00001 0.00000 -0.00002 2.15653 A26 2.15356 0.00000 0.00001 0.00000 0.00000 2.15356 A27 1.97302 0.00000 0.00001 0.00001 0.00002 1.97303 A28 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A29 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A30 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 A31 1.69167 0.00000 0.00004 0.00002 0.00006 1.69173 A32 1.86894 -0.00002 -0.00011 -0.00008 -0.00019 1.86875 A33 1.94214 0.00002 0.00003 0.00007 0.00010 1.94223 A34 2.03464 -0.00001 -0.00017 -0.00003 -0.00020 2.03444 D1 -0.92866 0.00001 0.00034 0.00004 0.00037 -0.92829 D2 2.23822 0.00001 0.00025 0.00021 0.00047 2.23869 D3 3.09574 0.00000 0.00028 -0.00010 0.00018 3.09593 D4 -0.02055 0.00000 0.00020 0.00008 0.00028 -0.02028 D5 1.10923 0.00000 0.00013 -0.00003 0.00010 1.10932 D6 -2.00707 -0.00001 0.00005 0.00015 0.00019 -2.00688 D7 0.88087 -0.00001 -0.00062 -0.00020 -0.00082 0.88005 D8 -2.26319 -0.00001 -0.00127 -0.00007 -0.00133 -2.26452 D9 -3.13972 -0.00001 -0.00066 -0.00006 -0.00072 -3.14044 D10 -0.00060 0.00000 -0.00131 0.00007 -0.00124 -0.00183 D11 -1.13907 -0.00002 -0.00068 -0.00019 -0.00087 -1.13994 D12 2.00005 -0.00002 -0.00132 -0.00006 -0.00138 1.99867 D13 -1.04240 0.00000 -0.00017 -0.00010 -0.00027 -1.04267 D14 0.99933 0.00002 0.00005 -0.00003 0.00002 0.99934 D15 3.12268 0.00000 -0.00005 -0.00010 -0.00015 3.12253 D16 0.03637 -0.00001 -0.00015 0.00009 -0.00006 0.03631 D17 -3.11203 -0.00001 -0.00008 0.00002 -0.00007 -3.11210 D18 -3.13256 0.00000 -0.00007 -0.00010 -0.00016 -3.13272 D19 0.00223 0.00000 0.00001 -0.00018 -0.00017 0.00206 D20 -0.00325 0.00000 0.00064 0.00021 0.00085 -0.00240 D21 3.12693 0.00001 0.00033 0.00048 0.00081 3.12773 D22 3.14092 0.00000 0.00131 0.00007 0.00138 -3.14089 D23 -0.01209 0.00000 0.00100 0.00034 0.00134 -0.01075 D24 -0.00881 0.00000 0.00057 0.00008 0.00066 -0.00816 D25 -3.13687 0.00000 0.00044 -0.00007 0.00037 -3.13651 D26 3.12997 0.00001 -0.00016 0.00023 0.00007 3.13004 D27 0.00191 0.00000 -0.00030 0.00008 -0.00022 0.00169 D28 -0.87231 0.00001 -0.00040 -0.00006 -0.00046 -0.87277 D29 -3.12001 0.00001 -0.00019 -0.00011 -0.00030 -3.12031 D30 1.08003 0.00002 -0.00020 -0.00009 -0.00029 1.07974 D31 2.28038 0.00000 -0.00010 -0.00033 -0.00042 2.27996 D32 0.03268 0.00000 0.00011 -0.00038 -0.00026 0.03241 D33 -2.05047 0.00002 0.00010 -0.00035 -0.00025 -2.05072 D34 -0.00931 0.00000 0.00050 -0.00030 0.00021 -0.00911 D35 -3.13188 0.00000 0.00019 0.00003 0.00022 -3.13166 D36 3.11974 0.00001 0.00016 0.00000 0.00017 3.11991 D37 -0.00282 0.00001 -0.00015 0.00033 0.00018 -0.00265 D38 0.88543 -0.00001 0.00011 -0.00011 0.00000 0.88543 D39 -2.24983 -0.00001 0.00005 -0.00004 0.00001 -2.24982 D40 3.12388 -0.00001 0.00000 -0.00012 -0.00012 3.12376 D41 -0.01138 0.00000 -0.00007 -0.00005 -0.00011 -0.01149 D42 -1.05814 0.00001 0.00020 -0.00004 0.00016 -1.05798 D43 2.08979 0.00001 0.00013 0.00004 0.00016 2.08995 D44 -1.08056 -0.00002 -0.00027 -0.00009 -0.00036 -1.08093 D45 0.92338 0.00000 -0.00026 -0.00003 -0.00029 0.92309 D46 0.93848 -0.00001 -0.00023 -0.00008 -0.00031 0.93816 D47 2.94242 0.00001 -0.00022 -0.00002 -0.00024 2.94218 D48 3.08464 0.00000 -0.00023 0.00000 -0.00023 3.08441 D49 -1.19460 0.00001 -0.00022 0.00006 -0.00016 -1.19476 D50 0.06166 0.00000 0.00025 0.00012 0.00037 0.06203 D51 -1.88260 0.00002 0.00035 0.00018 0.00052 -1.88208 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002793 0.001800 NO RMS Displacement 0.000767 0.001200 YES Predicted change in Energy=-7.265092D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679953 1.242504 -0.707141 2 6 0 0.463518 1.975538 0.600314 3 6 0 1.430690 -0.056173 -0.423129 4 6 0 0.801192 -0.846051 0.664600 5 6 0 -0.426563 -0.171380 1.227794 6 6 0 -0.122477 1.250415 1.566496 7 6 0 2.523537 -0.404898 -1.102710 8 6 0 1.239556 -2.027418 1.106471 9 1 0 1.122199 1.858100 -1.515855 10 1 0 0.758638 3.011161 0.675182 11 1 0 -0.378202 1.615606 2.553528 12 1 0 -0.891507 -0.739805 2.052802 13 1 0 2.104957 -2.531108 0.699967 14 1 0 0.757864 -2.587045 1.894480 15 1 0 2.948878 0.191872 -1.897455 16 1 0 3.069486 -1.321596 -0.922675 17 16 0 -1.604299 -0.076158 -0.233362 18 8 0 -0.628067 0.909106 -1.220110 19 8 0 -1.718874 -1.421321 -0.778315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514470 0.000000 3 C 1.526705 2.471983 0.000000 4 C 2.501686 2.842450 1.484362 0.000000 5 C 2.639587 2.407329 2.487611 1.509885 0.000000 6 C 2.411096 1.342648 2.842201 2.462062 1.492879 7 C 2.503839 3.579168 1.333325 2.506885 3.766812 8 C 3.780838 4.108781 2.502402 1.335305 2.497108 9 H 1.108404 2.219420 2.225681 3.488533 3.747675 10 H 2.246142 1.079452 3.326631 3.857461 3.440734 11 H 3.448313 2.157103 3.863602 3.319455 2.225585 12 H 3.743837 3.364357 3.462684 2.191717 1.104499 13 H 4.272088 4.797302 2.800230 2.130838 3.500787 14 H 4.630328 4.751701 3.497044 2.132027 2.771781 15 H 2.769241 3.949344 2.130741 3.500566 4.614405 16 H 3.511543 4.470084 2.129905 2.809047 4.262613 17 S 2.679766 3.029908 3.040982 2.680571 1.879124 18 O 1.444025 2.375453 2.409444 2.945419 2.683335 19 O 3.585443 4.266392 3.451020 2.960351 2.693862 6 7 8 9 10 6 C 0.000000 7 C 4.106838 0.000000 8 C 3.579238 3.026823 0.000000 9 H 3.379259 2.693622 4.689096 0.000000 10 H 2.161257 4.236181 5.079820 2.502473 0.000000 11 H 1.083048 5.086316 4.240607 4.343949 2.601570 12 H 2.188350 4.661753 2.663629 4.851745 4.323258 13 H 4.473505 2.818798 1.080679 5.014063 5.703502 14 H 3.950781 4.106399 1.079892 5.614484 5.729449 15 H 4.748967 1.081050 4.107384 2.501736 4.400454 16 H 4.795815 1.082038 2.822103 3.775480 5.163908 17 S 2.682365 4.231178 3.700011 3.580494 3.992551 18 O 2.852593 3.416577 4.186188 2.012830 3.151780 19 O 3.896767 4.374517 3.559787 4.401166 5.281819 11 12 13 14 15 11 H 0.000000 12 H 2.462147 0.000000 13 H 5.176583 3.744025 0.000000 14 H 4.403097 2.481488 1.801291 0.000000 15 H 5.736526 5.587585 3.856608 5.186684 0.000000 16 H 5.709440 4.988127 2.241920 3.857632 1.804253 17 S 3.483122 2.484964 4.544938 4.051182 4.855148 18 O 3.847326 3.674270 4.794913 4.883087 3.710492 19 O 4.703350 3.027247 4.247192 3.825830 5.063870 16 17 18 19 16 H 0.000000 17 S 4.885748 0.000000 18 O 4.328556 1.702189 0.000000 19 O 4.791574 1.455872 2.610734 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459720 -1.404294 -0.528132 2 6 0 -0.139614 -1.910894 0.862734 3 6 0 -1.376086 -0.189023 -0.408880 4 6 0 -0.851959 0.822207 0.542979 5 6 0 0.458297 0.401431 1.164210 6 6 0 0.349392 -0.986056 1.704310 7 6 0 -2.509635 -0.086668 -1.103389 8 6 0 -1.442161 1.985796 0.827167 9 1 0 -0.820061 -2.180530 -1.232525 10 1 0 -0.292873 -2.955436 1.087812 11 1 0 0.657330 -1.171666 2.725934 12 1 0 0.847544 1.136671 1.890727 13 1 0 -2.369538 2.308654 0.375944 14 1 0 -1.035348 2.709401 1.517867 15 1 0 -2.855667 -0.840237 -1.796979 16 1 0 -3.172468 0.766164 -1.039058 17 16 0 1.629880 0.257547 -0.297911 18 8 0 0.788904 -0.976903 -1.114206 19 8 0 1.560087 1.515805 -1.026937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572622 1.1201240 0.9691567 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 352.8268126372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\ExoPdtFromIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000193 -0.000128 -0.000359 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588813596E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9991 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 0.000015808 0.000003575 0.000016426 2 6 -0.000001581 -0.000006172 -0.000007890 3 6 0.000002364 -0.000003285 0.000001046 4 6 0.000008903 -0.000005822 -0.000013525 5 6 0.000001617 0.000008721 0.000015704 6 6 -0.000003587 -0.000007044 0.000001689 7 6 0.000002575 0.000000415 0.000005040 8 6 -0.000003888 0.000002480 -0.000000978 9 1 0.000000791 0.000001302 -0.000002753 10 1 -0.000000988 0.000003403 0.000001089 11 1 0.000000840 0.000000522 -0.000000453 12 1 0.000002385 0.000000593 0.000000819 13 1 0.000000687 0.000000655 0.000000219 14 1 0.000001478 0.000001291 0.000001358 15 1 -0.000000906 -0.000000016 -0.000000065 16 1 -0.000003232 -0.000001183 -0.000001991 17 16 -0.000001188 0.000027983 -0.000014075 18 8 -0.000019300 -0.000001531 0.000000547 19 8 -0.000002778 -0.000025889 -0.000002206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027983 RMS 0.000007824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024965 RMS 0.000003955 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.86D-08 DEPred=-7.27D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.02D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00239 0.01199 0.01226 0.01322 0.01762 Eigenvalues --- 0.01896 0.02054 0.02899 0.02955 0.02994 Eigenvalues --- 0.03851 0.04960 0.05279 0.05323 0.07019 Eigenvalues --- 0.07164 0.08246 0.10005 0.11240 0.11811 Eigenvalues --- 0.13324 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16007 0.16016 0.17900 0.20683 0.22404 Eigenvalues --- 0.24954 0.25056 0.28108 0.28690 0.29822 Eigenvalues --- 0.31376 0.31943 0.32793 0.33195 0.33907 Eigenvalues --- 0.35619 0.35752 0.35872 0.35909 0.35994 Eigenvalues --- 0.36060 0.37629 0.51676 0.58431 0.59222 Eigenvalues --- 0.91245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.09097403D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09865 -0.09131 -0.03500 0.03168 -0.00402 Iteration 1 RMS(Cart)= 0.00008153 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86193 -0.00001 -0.00002 -0.00001 -0.00002 2.86191 R2 2.88506 0.00000 0.00000 0.00001 0.00000 2.88506 R3 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R4 2.72881 0.00002 0.00002 0.00004 0.00005 2.72887 R5 2.53724 0.00000 0.00000 0.00000 0.00000 2.53724 R6 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R7 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80501 R8 2.51962 0.00000 0.00000 -0.00001 0.00000 2.51962 R9 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R10 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52335 R11 2.82113 -0.00001 -0.00001 -0.00002 -0.00003 2.82111 R12 2.08720 0.00000 0.00000 0.00000 0.00000 2.08720 R13 3.55103 0.00001 0.00001 0.00004 0.00005 3.55108 R14 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R15 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R16 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R17 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R18 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R19 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21667 R20 2.75120 0.00002 0.00002 0.00002 0.00004 2.75124 A1 1.89800 0.00000 0.00003 0.00002 0.00005 1.89806 A2 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A3 1.86396 0.00000 0.00001 -0.00003 -0.00002 1.86394 A4 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A5 1.89137 0.00000 -0.00004 0.00000 -0.00003 1.89134 A6 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A7 2.00668 0.00000 0.00001 0.00001 0.00001 2.00669 A8 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 A9 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19882 A10 1.96106 0.00000 0.00000 0.00000 -0.00001 1.96106 A11 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A12 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A13 1.96103 0.00000 0.00000 0.00001 0.00001 1.96103 A14 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A15 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A16 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A17 1.97246 0.00000 -0.00001 -0.00001 -0.00001 1.97245 A18 1.81547 0.00000 -0.00005 0.00001 -0.00005 1.81543 A19 1.98933 0.00000 -0.00002 0.00000 -0.00001 1.98931 A20 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A21 1.92096 0.00000 0.00003 0.00000 0.00003 1.92100 A22 2.02638 0.00000 0.00000 0.00000 -0.00001 2.02638 A23 2.18555 0.00000 0.00001 -0.00001 0.00000 2.18555 A24 2.07123 0.00000 0.00000 0.00001 0.00001 2.07123 A25 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A26 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A27 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 A28 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A29 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A30 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A31 1.69173 0.00000 0.00000 -0.00001 0.00000 1.69172 A32 1.86875 -0.00001 -0.00003 -0.00004 -0.00006 1.86868 A33 1.94223 0.00001 0.00003 0.00004 0.00007 1.94231 A34 2.03444 0.00000 -0.00001 0.00000 -0.00001 2.03443 D1 -0.92829 0.00000 0.00003 0.00003 0.00006 -0.92823 D2 2.23869 0.00000 0.00005 0.00003 0.00008 2.23877 D3 3.09593 0.00000 0.00002 0.00000 0.00002 3.09595 D4 -0.02028 0.00000 0.00003 0.00000 0.00004 -0.02024 D5 1.10932 0.00000 0.00001 0.00003 0.00004 1.10936 D6 -2.00688 0.00000 0.00003 0.00003 0.00006 -2.00682 D7 0.88005 0.00000 -0.00002 -0.00004 -0.00006 0.88000 D8 -2.26452 0.00000 -0.00005 -0.00009 -0.00014 -2.26466 D9 -3.14044 0.00000 -0.00002 -0.00001 -0.00002 -3.14046 D10 -0.00183 0.00000 -0.00005 -0.00006 -0.00010 -0.00194 D11 -1.13994 0.00000 -0.00003 -0.00002 -0.00005 -1.13999 D12 1.99867 0.00000 -0.00006 -0.00007 -0.00013 1.99854 D13 -1.04267 0.00000 -0.00001 -0.00002 -0.00003 -1.04269 D14 0.99934 0.00000 0.00002 0.00000 0.00001 0.99936 D15 3.12253 0.00000 0.00000 -0.00001 -0.00001 3.12252 D16 0.03631 0.00000 -0.00002 -0.00002 -0.00004 0.03627 D17 -3.11210 0.00000 -0.00001 -0.00001 -0.00002 -3.11212 D18 -3.13272 0.00000 -0.00003 -0.00002 -0.00005 -3.13278 D19 0.00206 0.00000 -0.00002 -0.00001 -0.00004 0.00202 D20 -0.00240 0.00000 -0.00001 0.00003 0.00002 -0.00238 D21 3.12773 0.00000 -0.00004 0.00013 0.00009 3.12782 D22 -3.14089 0.00000 0.00002 0.00008 0.00011 -3.14078 D23 -0.01075 0.00000 -0.00001 0.00018 0.00018 -0.01057 D24 -0.00816 0.00000 0.00002 0.00003 0.00005 -0.00810 D25 -3.13651 0.00000 0.00005 0.00011 0.00016 -3.13634 D26 3.13004 0.00000 -0.00001 -0.00002 -0.00004 3.13000 D27 0.00169 0.00000 0.00001 0.00006 0.00007 0.00177 D28 -0.87277 0.00000 0.00003 -0.00002 0.00001 -0.87276 D29 -3.12031 0.00000 0.00004 -0.00002 0.00002 -3.12029 D30 1.07974 0.00000 0.00004 -0.00002 0.00002 1.07975 D31 2.27996 0.00000 0.00006 -0.00011 -0.00006 2.27990 D32 0.03241 0.00000 0.00006 -0.00011 -0.00005 0.03237 D33 -2.05072 0.00000 0.00007 -0.00012 -0.00005 -2.05077 D34 -0.00911 0.00000 0.00001 -0.00001 0.00000 -0.00911 D35 -3.13166 0.00000 0.00005 -0.00015 -0.00010 -3.13176 D36 3.11991 0.00000 -0.00003 0.00010 0.00008 3.11999 D37 -0.00265 0.00000 0.00002 -0.00004 -0.00002 -0.00267 D38 0.88543 0.00000 -0.00002 0.00001 -0.00001 0.88542 D39 -2.24982 0.00000 -0.00002 0.00000 -0.00003 -2.24985 D40 3.12376 0.00000 -0.00002 0.00000 -0.00002 3.12374 D41 -0.01149 0.00000 -0.00002 -0.00001 -0.00003 -0.01152 D42 -1.05798 0.00000 0.00002 0.00000 0.00002 -1.05796 D43 2.08995 0.00000 0.00001 -0.00001 0.00001 2.08996 D44 -1.08093 0.00000 -0.00004 0.00001 -0.00003 -1.08096 D45 0.92309 0.00000 -0.00001 0.00004 0.00003 0.92312 D46 0.93816 0.00000 -0.00002 0.00000 -0.00002 0.93815 D47 2.94218 0.00000 0.00001 0.00004 0.00004 2.94222 D48 3.08441 0.00000 -0.00001 0.00001 -0.00001 3.08440 D49 -1.19476 0.00000 0.00001 0.00004 0.00005 -1.19471 D50 0.06203 0.00000 0.00002 0.00001 0.00003 0.06205 D51 -1.88208 0.00001 0.00003 0.00005 0.00008 -1.88200 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000317 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-4.073128D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5267 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1084 -DE/DX = 0.0 ! ! R4 R(1,18) 1.444 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3426 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0795 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,7) 1.3333 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5099 -DE/DX = 0.0 ! ! R10 R(4,8) 1.3353 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4929 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1045 -DE/DX = 0.0 ! ! R13 R(5,17) 1.8791 -DE/DX = 0.0 ! ! R14 R(6,11) 1.083 -DE/DX = 0.0 ! ! R15 R(7,15) 1.0811 -DE/DX = 0.0 ! ! R16 R(7,16) 1.082 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0807 -DE/DX = 0.0 ! ! R18 R(8,14) 1.0799 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7022 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7477 -DE/DX = 0.0 ! ! A2 A(2,1,9) 114.714 -DE/DX = 0.0 ! ! A3 A(2,1,18) 106.7968 -DE/DX = 0.0 ! ! A4 A(3,1,9) 114.3285 -DE/DX = 0.0 ! ! A5 A(3,1,18) 108.3675 -DE/DX = 0.0 ! ! A6 A(9,1,18) 103.3239 -DE/DX = 0.0 ! ! A7 A(1,2,6) 114.9745 -DE/DX = 0.0 ! ! A8 A(1,2,10) 119.0238 -DE/DX = 0.0 ! ! A9 A(6,2,10) 125.9837 -DE/DX = 0.0 ! ! A10 A(1,3,4) 112.3607 -DE/DX = 0.0 ! ! A11 A(1,3,7) 122.0535 -DE/DX = 0.0 ! ! A12 A(4,3,7) 125.5855 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3586 -DE/DX = 0.0 ! ! A14 A(3,4,8) 125.0336 -DE/DX = 0.0 ! ! A15 A(5,4,8) 122.6044 -DE/DX = 0.0 ! ! A16 A(4,5,6) 110.1547 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.0138 -DE/DX = 0.0 ! ! A18 A(4,5,17) 104.0188 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.98 -DE/DX = 0.0 ! ! A20 A(6,5,17) 104.822 -DE/DX = 0.0 ! ! A21 A(12,5,17) 110.0632 -DE/DX = 0.0 ! ! A22 A(2,6,5) 116.1032 -DE/DX = 0.0 ! ! A23 A(2,6,11) 125.2231 -DE/DX = 0.0 ! ! A24 A(5,6,11) 118.6726 -DE/DX = 0.0 ! ! A25 A(3,7,15) 123.5601 -DE/DX = 0.0 ! ! A26 A(3,7,16) 123.3897 -DE/DX = 0.0 ! ! A27 A(15,7,16) 113.0464 -DE/DX = 0.0 ! ! A28 A(4,8,13) 123.4198 -DE/DX = 0.0 ! ! A29 A(4,8,14) 123.6087 -DE/DX = 0.0 ! ! A30 A(13,8,14) 112.9636 -DE/DX = 0.0 ! ! A31 A(5,17,18) 96.9288 -DE/DX = 0.0 ! ! A32 A(5,17,19) 107.0712 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2817 -DE/DX = 0.0 ! ! A34 A(1,18,17) 116.5649 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) -53.1872 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) 128.2676 -DE/DX = 0.0 ! ! D3 D(9,1,2,6) 177.3835 -DE/DX = 0.0 ! ! D4 D(9,1,2,10) -1.1618 -DE/DX = 0.0 ! ! D5 D(18,1,2,6) 63.5596 -DE/DX = 0.0 ! ! D6 D(18,1,2,10) -114.9857 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) 50.4234 -DE/DX = 0.0 ! ! D8 D(2,1,3,7) -129.7475 -DE/DX = 0.0 ! ! D9 D(9,1,3,4) -179.9341 -DE/DX = 0.0 ! ! D10 D(9,1,3,7) -0.1051 -DE/DX = 0.0 ! ! D11 D(18,1,3,4) -65.3137 -DE/DX = 0.0 ! ! D12 D(18,1,3,7) 114.5154 -DE/DX = 0.0 ! ! D13 D(2,1,18,17) -59.7405 -DE/DX = 0.0 ! ! D14 D(3,1,18,17) 57.2582 -DE/DX = 0.0 ! ! D15 D(9,1,18,17) 178.9078 -DE/DX = 0.0 ! ! D16 D(1,2,6,5) 2.0802 -DE/DX = 0.0 ! ! D17 D(1,2,6,11) -178.3099 -DE/DX = 0.0 ! ! D18 D(10,2,6,5) -179.4918 -DE/DX = 0.0 ! ! D19 D(10,2,6,11) 0.118 -DE/DX = 0.0 ! ! D20 D(1,3,4,5) -0.1377 -DE/DX = 0.0 ! ! D21 D(1,3,4,8) 179.2059 -DE/DX = 0.0 ! ! D22 D(7,3,4,5) -179.9596 -DE/DX = 0.0 ! ! D23 D(7,3,4,8) -0.6159 -DE/DX = 0.0 ! ! D24 D(1,3,7,15) -0.4673 -DE/DX = 0.0 ! ! D25 D(1,3,7,16) -179.7086 -DE/DX = 0.0 ! ! D26 D(4,3,7,15) 179.3383 -DE/DX = 0.0 ! ! D27 D(4,3,7,16) 0.097 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -50.0059 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -178.7808 -DE/DX = 0.0 ! ! D30 D(3,4,5,17) 61.8644 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 130.632 -DE/DX = 0.0 ! ! D32 D(8,4,5,12) 1.8571 -DE/DX = 0.0 ! ! D33 D(8,4,5,17) -117.4976 -DE/DX = 0.0 ! ! D34 D(3,4,8,13) -0.5217 -DE/DX = 0.0 ! ! D35 D(3,4,8,14) -179.4311 -DE/DX = 0.0 ! ! D36 D(5,4,8,13) 178.7577 -DE/DX = 0.0 ! ! D37 D(5,4,8,14) -0.1516 -DE/DX = 0.0 ! ! D38 D(4,5,6,2) 50.7314 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -128.9054 -DE/DX = 0.0 ! ! D40 D(12,5,6,2) 178.9784 -DE/DX = 0.0 ! ! D41 D(12,5,6,11) -0.6584 -DE/DX = 0.0 ! ! D42 D(17,5,6,2) -60.6177 -DE/DX = 0.0 ! ! D43 D(17,5,6,11) 119.7456 -DE/DX = 0.0 ! ! D44 D(4,5,17,18) -61.9325 -DE/DX = 0.0 ! ! D45 D(4,5,17,19) 52.8892 -DE/DX = 0.0 ! ! D46 D(6,5,17,18) 53.7528 -DE/DX = 0.0 ! ! D47 D(6,5,17,19) 168.5744 -DE/DX = 0.0 ! ! D48 D(12,5,17,18) 176.7236 -DE/DX = 0.0 ! ! D49 D(12,5,17,19) -68.4548 -DE/DX = 0.0 ! ! D50 D(5,17,18,1) 3.5538 -DE/DX = 0.0 ! ! D51 D(19,17,18,1) -107.8351 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679953 1.242504 -0.707141 2 6 0 0.463518 1.975538 0.600314 3 6 0 1.430690 -0.056173 -0.423129 4 6 0 0.801192 -0.846051 0.664600 5 6 0 -0.426563 -0.171380 1.227794 6 6 0 -0.122477 1.250415 1.566496 7 6 0 2.523537 -0.404898 -1.102710 8 6 0 1.239556 -2.027418 1.106471 9 1 0 1.122199 1.858100 -1.515855 10 1 0 0.758638 3.011161 0.675182 11 1 0 -0.378202 1.615606 2.553528 12 1 0 -0.891507 -0.739805 2.052802 13 1 0 2.104957 -2.531108 0.699967 14 1 0 0.757864 -2.587045 1.894480 15 1 0 2.948878 0.191872 -1.897455 16 1 0 3.069486 -1.321596 -0.922675 17 16 0 -1.604299 -0.076158 -0.233362 18 8 0 -0.628067 0.909106 -1.220110 19 8 0 -1.718874 -1.421321 -0.778315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514470 0.000000 3 C 1.526705 2.471983 0.000000 4 C 2.501686 2.842450 1.484362 0.000000 5 C 2.639587 2.407329 2.487611 1.509885 0.000000 6 C 2.411096 1.342648 2.842201 2.462062 1.492879 7 C 2.503839 3.579168 1.333325 2.506885 3.766812 8 C 3.780838 4.108781 2.502402 1.335305 2.497108 9 H 1.108404 2.219420 2.225681 3.488533 3.747675 10 H 2.246142 1.079452 3.326631 3.857461 3.440734 11 H 3.448313 2.157103 3.863602 3.319455 2.225585 12 H 3.743837 3.364357 3.462684 2.191717 1.104499 13 H 4.272088 4.797302 2.800230 2.130838 3.500787 14 H 4.630328 4.751701 3.497044 2.132027 2.771781 15 H 2.769241 3.949344 2.130741 3.500566 4.614405 16 H 3.511543 4.470084 2.129905 2.809047 4.262613 17 S 2.679766 3.029908 3.040982 2.680571 1.879124 18 O 1.444025 2.375453 2.409444 2.945419 2.683335 19 O 3.585443 4.266392 3.451020 2.960351 2.693862 6 7 8 9 10 6 C 0.000000 7 C 4.106838 0.000000 8 C 3.579238 3.026823 0.000000 9 H 3.379259 2.693622 4.689096 0.000000 10 H 2.161257 4.236181 5.079820 2.502473 0.000000 11 H 1.083048 5.086316 4.240607 4.343949 2.601570 12 H 2.188350 4.661753 2.663629 4.851745 4.323258 13 H 4.473505 2.818798 1.080679 5.014063 5.703502 14 H 3.950781 4.106399 1.079892 5.614484 5.729449 15 H 4.748967 1.081050 4.107384 2.501736 4.400454 16 H 4.795815 1.082038 2.822103 3.775480 5.163908 17 S 2.682365 4.231178 3.700011 3.580494 3.992551 18 O 2.852593 3.416577 4.186188 2.012830 3.151780 19 O 3.896767 4.374517 3.559787 4.401166 5.281819 11 12 13 14 15 11 H 0.000000 12 H 2.462147 0.000000 13 H 5.176583 3.744025 0.000000 14 H 4.403097 2.481488 1.801291 0.000000 15 H 5.736526 5.587585 3.856608 5.186684 0.000000 16 H 5.709440 4.988127 2.241920 3.857632 1.804253 17 S 3.483122 2.484964 4.544938 4.051182 4.855148 18 O 3.847326 3.674270 4.794913 4.883087 3.710492 19 O 4.703350 3.027247 4.247192 3.825830 5.063870 16 17 18 19 16 H 0.000000 17 S 4.885748 0.000000 18 O 4.328556 1.702189 0.000000 19 O 4.791574 1.455872 2.610734 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459720 -1.404294 -0.528132 2 6 0 -0.139614 -1.910894 0.862734 3 6 0 -1.376086 -0.189023 -0.408880 4 6 0 -0.851959 0.822207 0.542979 5 6 0 0.458297 0.401431 1.164210 6 6 0 0.349392 -0.986056 1.704310 7 6 0 -2.509635 -0.086668 -1.103389 8 6 0 -1.442161 1.985796 0.827167 9 1 0 -0.820061 -2.180530 -1.232525 10 1 0 -0.292873 -2.955436 1.087812 11 1 0 0.657330 -1.171666 2.725934 12 1 0 0.847544 1.136671 1.890727 13 1 0 -2.369538 2.308654 0.375944 14 1 0 -1.035348 2.709401 1.517867 15 1 0 -2.855667 -0.840237 -1.796979 16 1 0 -3.172468 0.766164 -1.039058 17 16 0 1.629880 0.257547 -0.297911 18 8 0 0.788904 -0.976903 -1.114206 19 8 0 1.560087 1.515805 -1.026937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572622 1.1201240 0.9691567 ********************************************************************** 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.843439 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.250174 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047123 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912294 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414659 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095679 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.311786 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.360114 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851076 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835805 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850329 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821077 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.837229 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839187 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843083 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839298 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822540 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572395 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652713 Mulliken charges: 1 1 C 0.156561 2 C -0.250174 3 C -0.047123 4 C 0.087706 5 C -0.414659 6 C -0.095679 7 C -0.311786 8 C -0.360114 9 H 0.148924 10 H 0.164195 11 H 0.149671 12 H 0.178923 13 H 0.162771 14 H 0.160813 15 H 0.156917 16 H 0.160702 17 S 1.177460 18 O -0.572395 19 O -0.652713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305485 2 C -0.085979 3 C -0.047123 4 C 0.087706 5 C -0.235736 6 C 0.053991 7 C 0.005833 8 C -0.036530 17 S 1.177460 18 O -0.572395 19 O -0.652713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268126372D+02 E-N=-6.337254640972D+02 KE=-3.453672781342D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C8H8O2S1|YRT13|20-Oct-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,0.6799530561,1.2425039526,-0.7071406386|C,0.463518 2776,1.9755375449,0.6003136958|C,1.4306898334,-0.0561727091,-0.4231287 452|C,0.8011924545,-0.8460511686,0.6646003703|C,-0.4265629142,-0.17138 01611,1.227794223|C,-0.1224771091,1.2504147193,1.5664964066|C,2.523537 1257,-0.4048984506,-1.1027098541|C,1.239555858,-2.0274183479,1.1064709 477|H,1.1221992546,1.8580995328,-1.5158554521|H,0.7586382785,3.0111606 949,0.6751815516|H,-0.3782024882,1.615606242,2.5535282598|H,-0.8915071 224,-0.7398048311,2.052801629|H,2.1049573673,-2.5311078835,0.699967299 8|H,0.757863519,-2.5870445882,1.8944798253|H,2.9488777108,0.191872471, -1.8974549961|H,3.069486095,-1.3215957874,-0.9226751822|S,-1.604299144 7,-0.0761583876,-0.2333623479|O,-0.6280666054,0.9091058142,-1.22011006 35|O,-1.7188744463,-1.4213206567,-0.7783149292||Version=EM64W-G09RevD. 01|State=1-A|HF=-0.0323589|RMSD=6.591e-009|RMSF=7.824e-006|Dipole=0.40 70608,0.7356503,1.2789499|PG=C01 [X(C8H8O2S1)]||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 20 17:22:31 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\ExoPdtFromIRC.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6799530561,1.2425039526,-0.7071406386 C,0,0.4635182776,1.9755375449,0.6003136958 C,0,1.4306898334,-0.0561727091,-0.4231287452 C,0,0.8011924545,-0.8460511686,0.6646003703 C,0,-0.4265629142,-0.1713801611,1.227794223 C,0,-0.1224771091,1.2504147193,1.5664964066 C,0,2.5235371257,-0.4048984506,-1.1027098541 C,0,1.239555858,-2.0274183479,1.1064709477 H,0,1.1221992546,1.8580995328,-1.5158554521 H,0,0.7586382785,3.0111606949,0.6751815516 H,0,-0.3782024882,1.615606242,2.5535282598 H,0,-0.8915071224,-0.7398048311,2.052801629 H,0,2.1049573673,-2.5311078835,0.6999672998 H,0,0.757863519,-2.5870445882,1.8944798253 H,0,2.9488777108,0.191872471,-1.8974549961 H,0,3.069486095,-1.3215957874,-0.9226751822 S,0,-1.6042991447,-0.0761583876,-0.2333623479 O,0,-0.6280666054,0.9091058142,-1.2201100635 O,0,-1.7188744463,-1.4213206567,-0.7783149292 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5267 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.1084 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.444 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.3426 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0795 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.3333 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5099 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.3353 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4929 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1045 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.8791 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.083 calculate D2E/DX2 analytically ! ! R15 R(7,15) 1.0811 calculate D2E/DX2 analytically ! ! R16 R(7,16) 1.082 calculate D2E/DX2 analytically ! ! R17 R(8,13) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(8,14) 1.0799 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.7022 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4559 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.7477 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 114.714 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 106.7968 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 114.3285 calculate D2E/DX2 analytically ! ! A5 A(3,1,18) 108.3675 calculate D2E/DX2 analytically ! ! A6 A(9,1,18) 103.3239 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 114.9745 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 119.0238 calculate D2E/DX2 analytically ! ! A9 A(6,2,10) 125.9837 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 112.3607 calculate D2E/DX2 analytically ! ! A11 A(1,3,7) 122.0535 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 125.5855 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3586 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 125.0336 calculate D2E/DX2 analytically ! ! A15 A(5,4,8) 122.6044 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 110.1547 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 113.0138 calculate D2E/DX2 analytically ! ! A18 A(4,5,17) 104.0188 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 113.98 calculate D2E/DX2 analytically ! ! A20 A(6,5,17) 104.822 calculate D2E/DX2 analytically ! ! A21 A(12,5,17) 110.0632 calculate D2E/DX2 analytically ! ! A22 A(2,6,5) 116.1032 calculate D2E/DX2 analytically ! ! A23 A(2,6,11) 125.2231 calculate D2E/DX2 analytically ! ! A24 A(5,6,11) 118.6726 calculate D2E/DX2 analytically ! ! A25 A(3,7,15) 123.5601 calculate D2E/DX2 analytically ! ! A26 A(3,7,16) 123.3897 calculate D2E/DX2 analytically ! ! A27 A(15,7,16) 113.0464 calculate D2E/DX2 analytically ! ! A28 A(4,8,13) 123.4198 calculate D2E/DX2 analytically ! ! A29 A(4,8,14) 123.6087 calculate D2E/DX2 analytically ! ! A30 A(13,8,14) 112.9636 calculate D2E/DX2 analytically ! ! A31 A(5,17,18) 96.9288 calculate D2E/DX2 analytically ! ! A32 A(5,17,19) 107.0712 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.2817 calculate D2E/DX2 analytically ! ! A34 A(1,18,17) 116.5649 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) -53.1872 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,10) 128.2676 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,6) 177.3835 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,10) -1.1618 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,6) 63.5596 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,10) -114.9857 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,4) 50.4234 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,7) -129.7475 calculate D2E/DX2 analytically ! ! D9 D(9,1,3,4) -179.9341 calculate D2E/DX2 analytically ! ! D10 D(9,1,3,7) -0.1051 calculate D2E/DX2 analytically ! ! D11 D(18,1,3,4) -65.3137 calculate D2E/DX2 analytically ! ! D12 D(18,1,3,7) 114.5154 calculate D2E/DX2 analytically ! ! D13 D(2,1,18,17) -59.7405 calculate D2E/DX2 analytically ! ! D14 D(3,1,18,17) 57.2582 calculate D2E/DX2 analytically ! ! D15 D(9,1,18,17) 178.9078 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,5) 2.0802 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,11) -178.3099 calculate D2E/DX2 analytically ! ! D18 D(10,2,6,5) -179.4918 calculate D2E/DX2 analytically ! ! D19 D(10,2,6,11) 0.118 calculate D2E/DX2 analytically ! ! D20 D(1,3,4,5) -0.1377 calculate D2E/DX2 analytically ! ! D21 D(1,3,4,8) 179.2059 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,5) -179.9596 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,8) -0.6159 calculate D2E/DX2 analytically ! ! D24 D(1,3,7,15) -0.4673 calculate D2E/DX2 analytically ! ! D25 D(1,3,7,16) -179.7086 calculate D2E/DX2 analytically ! ! D26 D(4,3,7,15) 179.3383 calculate D2E/DX2 analytically ! ! D27 D(4,3,7,16) 0.097 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -50.0059 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -178.7808 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,17) 61.8644 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 130.632 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,12) 1.8571 calculate D2E/DX2 analytically ! ! D33 D(8,4,5,17) -117.4976 calculate D2E/DX2 analytically ! ! D34 D(3,4,8,13) -0.5217 calculate D2E/DX2 analytically ! ! D35 D(3,4,8,14) -179.4311 calculate D2E/DX2 analytically ! ! D36 D(5,4,8,13) 178.7577 calculate D2E/DX2 analytically ! ! D37 D(5,4,8,14) -0.1516 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,2) 50.7314 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -128.9054 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,2) 178.9784 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,11) -0.6584 calculate D2E/DX2 analytically ! ! D42 D(17,5,6,2) -60.6177 calculate D2E/DX2 analytically ! ! D43 D(17,5,6,11) 119.7456 calculate D2E/DX2 analytically ! ! D44 D(4,5,17,18) -61.9325 calculate D2E/DX2 analytically ! ! D45 D(4,5,17,19) 52.8892 calculate D2E/DX2 analytically ! ! D46 D(6,5,17,18) 53.7528 calculate D2E/DX2 analytically ! ! D47 D(6,5,17,19) 168.5744 calculate D2E/DX2 analytically ! ! D48 D(12,5,17,18) 176.7236 calculate D2E/DX2 analytically ! ! D49 D(12,5,17,19) -68.4548 calculate D2E/DX2 analytically ! ! D50 D(5,17,18,1) 3.5538 calculate D2E/DX2 analytically ! ! D51 D(19,17,18,1) -107.8351 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 0.679953 1.242504 -0.707141 2 6 0 0.463518 1.975538 0.600314 3 6 0 1.430690 -0.056173 -0.423129 4 6 0 0.801192 -0.846051 0.664600 5 6 0 -0.426563 -0.171380 1.227794 6 6 0 -0.122477 1.250415 1.566496 7 6 0 2.523537 -0.404898 -1.102710 8 6 0 1.239556 -2.027418 1.106471 9 1 0 1.122199 1.858100 -1.515855 10 1 0 0.758638 3.011161 0.675182 11 1 0 -0.378202 1.615606 2.553528 12 1 0 -0.891507 -0.739805 2.052802 13 1 0 2.104957 -2.531108 0.699967 14 1 0 0.757864 -2.587045 1.894480 15 1 0 2.948878 0.191872 -1.897455 16 1 0 3.069486 -1.321596 -0.922675 17 16 0 -1.604299 -0.076158 -0.233362 18 8 0 -0.628067 0.909106 -1.220110 19 8 0 -1.718874 -1.421321 -0.778315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514470 0.000000 3 C 1.526705 2.471983 0.000000 4 C 2.501686 2.842450 1.484362 0.000000 5 C 2.639587 2.407329 2.487611 1.509885 0.000000 6 C 2.411096 1.342648 2.842201 2.462062 1.492879 7 C 2.503839 3.579168 1.333325 2.506885 3.766812 8 C 3.780838 4.108781 2.502402 1.335305 2.497108 9 H 1.108404 2.219420 2.225681 3.488533 3.747675 10 H 2.246142 1.079452 3.326631 3.857461 3.440734 11 H 3.448313 2.157103 3.863602 3.319455 2.225585 12 H 3.743837 3.364357 3.462684 2.191717 1.104499 13 H 4.272088 4.797302 2.800230 2.130838 3.500787 14 H 4.630328 4.751701 3.497044 2.132027 2.771781 15 H 2.769241 3.949344 2.130741 3.500566 4.614405 16 H 3.511543 4.470084 2.129905 2.809047 4.262613 17 S 2.679766 3.029908 3.040982 2.680571 1.879124 18 O 1.444025 2.375453 2.409444 2.945419 2.683335 19 O 3.585443 4.266392 3.451020 2.960351 2.693862 6 7 8 9 10 6 C 0.000000 7 C 4.106838 0.000000 8 C 3.579238 3.026823 0.000000 9 H 3.379259 2.693622 4.689096 0.000000 10 H 2.161257 4.236181 5.079820 2.502473 0.000000 11 H 1.083048 5.086316 4.240607 4.343949 2.601570 12 H 2.188350 4.661753 2.663629 4.851745 4.323258 13 H 4.473505 2.818798 1.080679 5.014063 5.703502 14 H 3.950781 4.106399 1.079892 5.614484 5.729449 15 H 4.748967 1.081050 4.107384 2.501736 4.400454 16 H 4.795815 1.082038 2.822103 3.775480 5.163908 17 S 2.682365 4.231178 3.700011 3.580494 3.992551 18 O 2.852593 3.416577 4.186188 2.012830 3.151780 19 O 3.896767 4.374517 3.559787 4.401166 5.281819 11 12 13 14 15 11 H 0.000000 12 H 2.462147 0.000000 13 H 5.176583 3.744025 0.000000 14 H 4.403097 2.481488 1.801291 0.000000 15 H 5.736526 5.587585 3.856608 5.186684 0.000000 16 H 5.709440 4.988127 2.241920 3.857632 1.804253 17 S 3.483122 2.484964 4.544938 4.051182 4.855148 18 O 3.847326 3.674270 4.794913 4.883087 3.710492 19 O 4.703350 3.027247 4.247192 3.825830 5.063870 16 17 18 19 16 H 0.000000 17 S 4.885748 0.000000 18 O 4.328556 1.702189 0.000000 19 O 4.791574 1.455872 2.610734 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459720 -1.404294 -0.528132 2 6 0 -0.139614 -1.910894 0.862734 3 6 0 -1.376086 -0.189023 -0.408880 4 6 0 -0.851959 0.822207 0.542979 5 6 0 0.458297 0.401431 1.164210 6 6 0 0.349392 -0.986056 1.704310 7 6 0 -2.509635 -0.086668 -1.103389 8 6 0 -1.442161 1.985796 0.827167 9 1 0 -0.820061 -2.180530 -1.232525 10 1 0 -0.292873 -2.955436 1.087812 11 1 0 0.657330 -1.171666 2.725934 12 1 0 0.847544 1.136671 1.890727 13 1 0 -2.369538 2.308654 0.375944 14 1 0 -1.035348 2.709401 1.517867 15 1 0 -2.855667 -0.840237 -1.796979 16 1 0 -3.172468 0.766164 -1.039058 17 16 0 1.629880 0.257547 -0.297911 18 8 0 0.788904 -0.976903 -1.114206 19 8 0 1.560087 1.515805 -1.026937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572622 1.1201240 0.9691567 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 352.8268126372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\ExoPdtFromIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588813559E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.843439 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.250174 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047123 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912294 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414659 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095679 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.311786 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.360114 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851076 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835805 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850329 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821077 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.837229 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839187 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843083 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839298 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822540 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572395 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652713 Mulliken charges: 1 1 C 0.156561 2 C -0.250174 3 C -0.047123 4 C 0.087706 5 C -0.414659 6 C -0.095679 7 C -0.311786 8 C -0.360114 9 H 0.148924 10 H 0.164195 11 H 0.149671 12 H 0.178923 13 H 0.162771 14 H 0.160813 15 H 0.156917 16 H 0.160702 17 S 1.177460 18 O -0.572395 19 O -0.652713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305485 2 C -0.085979 3 C -0.047123 4 C 0.087706 5 C -0.235736 6 C 0.053991 7 C 0.005833 8 C -0.036530 17 S 1.177460 18 O -0.572395 19 O -0.652713 APT charges: 1 1 C 0.368577 2 C -0.365460 3 C -0.046814 4 C 0.177798 5 C -0.547229 6 C -0.051666 7 C -0.393365 8 C -0.468797 9 H 0.104675 10 H 0.202666 11 H 0.173206 12 H 0.170821 13 H 0.175469 14 H 0.205941 15 H 0.202104 16 H 0.170109 17 S 1.409616 18 O -0.772970 19 O -0.714674 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.473252 2 C -0.162795 3 C -0.046814 4 C 0.177798 5 C -0.376407 6 C 0.121540 7 C -0.021153 8 C -0.087387 17 S 1.409616 18 O -0.772970 19 O -0.714674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268126372D+02 E-N=-6.337254641406D+02 KE=-3.453672781537D+01 Exact polarizability: 89.173 7.483 110.076 9.825 12.792 79.807 Approx polarizability: 63.263 7.822 92.942 9.998 9.843 63.872 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 --- -1.5144 -0.7717 -0.0904 0.1474 0.2630 0.7324 Low frequencies --- 55.6702 111.0943 177.5277 Diagonal vibrational polarizability: 31.2515021 11.5906237 24.4038807 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 -- 55.6702 111.0943 177.5277 Red. masses -- 4.0862 6.3260 5.3448 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3190 4.3208 4.9795 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.06 0.02 -0.03 0.00 -0.08 -0.08 0.13 2 6 0.02 -0.03 -0.08 -0.04 -0.09 -0.01 0.16 -0.04 0.08 3 6 -0.06 -0.04 0.03 0.07 0.00 0.00 -0.06 -0.07 0.08 4 6 0.01 0.01 -0.06 0.10 -0.01 0.00 -0.03 -0.05 0.03 5 6 -0.04 -0.02 0.00 0.02 -0.11 0.09 -0.01 -0.01 0.02 6 6 -0.03 -0.04 -0.04 -0.02 -0.13 0.02 0.16 0.00 0.04 7 6 -0.19 -0.16 0.23 0.09 0.06 -0.02 0.11 0.06 -0.18 8 6 0.11 0.10 -0.23 0.27 0.12 -0.18 0.05 0.03 -0.13 9 1 0.04 0.03 -0.10 0.03 0.01 -0.04 -0.11 -0.14 0.21 10 1 0.04 -0.04 -0.11 -0.07 -0.09 -0.04 0.31 -0.06 0.10 11 1 -0.06 -0.06 -0.03 -0.04 -0.17 0.02 0.30 0.02 0.00 12 1 -0.07 -0.04 0.04 0.03 -0.16 0.14 0.00 0.04 -0.04 13 1 0.16 0.14 -0.30 0.37 0.24 -0.31 0.07 0.03 -0.17 14 1 0.16 0.15 -0.30 0.33 0.13 -0.22 0.11 0.10 -0.24 15 1 -0.24 -0.21 0.30 0.07 0.08 -0.04 0.16 0.08 -0.23 16 1 -0.26 -0.23 0.33 0.12 0.09 -0.02 0.21 0.15 -0.36 17 16 0.02 0.00 0.05 -0.05 0.07 0.00 -0.09 -0.04 -0.06 18 8 -0.02 0.09 -0.05 0.08 -0.07 0.09 -0.22 0.07 -0.09 19 8 0.12 0.05 0.12 -0.41 0.07 0.02 0.09 0.12 0.21 4 5 6 A A A Frequencies -- 226.3981 293.3062 302.7519 Red. masses -- 7.0802 6.4213 3.2781 Frc consts -- 0.2138 0.3255 0.1770 IR Inten -- 14.5741 5.3064 5.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.06 0.05 -0.07 -0.05 -0.03 0.01 2 6 0.22 -0.06 -0.10 0.20 0.10 -0.07 -0.02 -0.05 0.00 3 6 -0.04 0.00 0.08 0.10 0.08 -0.04 -0.03 -0.03 -0.01 4 6 -0.09 0.00 0.11 0.03 0.10 -0.04 0.00 -0.05 0.00 5 6 -0.11 0.01 0.13 0.00 0.10 0.00 0.00 -0.01 -0.01 6 6 0.10 -0.08 -0.02 0.02 0.12 0.01 0.13 -0.06 -0.07 7 6 0.04 0.09 -0.04 0.00 0.12 0.12 -0.06 0.22 0.09 8 6 -0.01 0.08 -0.09 -0.18 0.01 -0.07 -0.13 -0.08 -0.15 9 1 -0.01 0.07 -0.04 -0.07 0.02 0.03 -0.01 -0.01 -0.03 10 1 0.46 -0.13 -0.23 0.40 0.06 -0.11 -0.01 -0.05 0.01 11 1 0.21 -0.15 -0.07 -0.03 0.12 0.03 0.32 -0.10 -0.13 12 1 -0.17 -0.03 0.20 0.05 0.16 -0.08 -0.05 -0.02 0.03 13 1 0.06 0.11 -0.21 -0.20 -0.16 -0.16 -0.14 -0.24 -0.26 14 1 -0.02 0.13 -0.13 -0.38 0.08 -0.04 -0.28 0.04 -0.20 15 1 0.10 0.15 -0.14 -0.14 0.16 0.15 -0.27 0.37 0.03 16 1 0.05 0.10 -0.03 0.04 0.14 0.26 0.10 0.35 0.25 17 16 -0.04 0.02 0.19 0.02 -0.19 0.03 0.01 0.05 -0.01 18 8 -0.07 0.15 -0.07 0.04 -0.08 -0.17 0.06 -0.09 0.15 19 8 -0.01 -0.27 -0.31 -0.24 -0.09 0.22 0.07 0.05 -0.01 7 8 9 A A A Frequencies -- 345.4409 363.7082 392.4425 Red. masses -- 3.5129 6.8696 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8976 35.0480 2.5072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 -0.03 0.08 0.00 2 6 0.02 0.03 -0.05 -0.16 0.11 0.10 -0.13 0.00 -0.02 3 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 0.05 0.11 0.10 4 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 0.05 0.08 0.13 5 6 -0.04 0.04 -0.06 0.17 -0.01 -0.06 0.06 -0.02 0.06 6 6 0.23 0.00 -0.13 0.13 0.02 0.02 0.06 -0.08 -0.05 7 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 0.10 -0.12 0.00 8 6 0.05 0.08 0.09 0.02 -0.19 -0.07 -0.14 0.05 -0.08 9 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 10 1 0.13 0.01 -0.07 -0.51 0.18 0.21 -0.30 0.02 -0.03 11 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 0.18 -0.18 -0.10 12 1 -0.11 0.06 -0.04 0.03 0.06 -0.04 0.13 -0.10 0.09 13 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 14 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 -0.37 0.22 -0.13 15 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 16 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 -0.10 -0.27 -0.14 17 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 18 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 19 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 445.4350 470.6335 512.2412 Red. masses -- 3.3250 2.9837 3.6149 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1992 7.9503 10.0215 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 2 6 0.03 -0.03 -0.04 -0.11 0.17 0.02 0.09 0.08 0.03 3 6 -0.15 -0.08 0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 4 6 -0.15 -0.05 0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 5 6 -0.02 0.00 -0.08 0.01 0.05 0.05 -0.04 -0.10 0.14 6 6 -0.09 0.03 -0.02 0.12 0.05 0.02 0.00 -0.05 0.21 7 6 -0.01 0.03 -0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 8 6 -0.01 0.07 -0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 9 1 0.05 0.09 -0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 10 1 0.11 -0.04 -0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 11 1 -0.24 0.09 0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 12 1 0.04 0.02 -0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 13 1 -0.18 -0.05 0.24 0.09 0.04 -0.03 0.28 0.13 -0.45 14 1 0.28 0.29 -0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 15 1 0.23 0.23 -0.39 0.19 0.27 -0.36 -0.02 0.01 -0.14 16 1 -0.12 -0.06 0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 17 16 0.13 -0.03 -0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 18 8 0.07 0.00 0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 19 8 -0.05 0.01 0.02 0.03 -0.01 0.01 0.01 0.01 -0.03 13 14 15 A A A Frequencies -- 562.0276 614.5657 618.2674 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0200 6.2738 5.1197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 -0.06 0.06 0.06 0.05 0.02 0.03 -0.03 2 6 0.07 0.08 -0.11 0.00 -0.03 0.07 -0.02 0.06 -0.02 3 6 -0.05 0.03 0.02 0.01 0.07 -0.07 -0.05 -0.03 0.04 4 6 0.15 -0.05 0.00 0.00 0.05 -0.06 -0.03 -0.03 0.05 5 6 0.14 0.06 0.07 -0.04 -0.10 -0.02 -0.02 0.00 0.04 6 6 -0.06 0.06 0.00 0.04 -0.09 0.10 0.02 0.00 0.02 7 6 -0.03 -0.02 -0.04 -0.04 0.01 -0.01 -0.01 0.00 -0.01 8 6 0.06 -0.12 -0.03 -0.03 0.03 0.00 0.01 0.00 0.00 9 1 -0.13 0.06 -0.07 0.01 0.02 0.12 0.05 0.04 -0.05 10 1 0.32 0.02 -0.19 -0.08 -0.04 -0.01 -0.11 0.07 -0.03 11 1 -0.24 -0.02 0.04 0.12 -0.05 0.08 0.02 -0.05 0.01 12 1 0.14 0.04 0.08 -0.06 -0.10 0.00 0.00 0.02 0.02 13 1 -0.21 -0.48 0.25 -0.38 -0.27 0.52 -0.02 -0.02 0.04 14 1 0.16 0.16 -0.39 0.28 0.29 -0.45 0.07 0.05 -0.10 15 1 0.12 -0.08 -0.07 -0.03 0.01 -0.01 -0.34 -0.29 0.47 16 1 -0.14 -0.11 -0.10 -0.09 -0.03 0.05 0.34 0.32 -0.54 17 16 -0.07 0.01 0.02 -0.02 0.01 0.01 0.00 -0.01 -0.01 18 8 -0.02 -0.05 0.09 0.03 -0.02 -0.07 0.06 -0.01 -0.03 19 8 0.02 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 630.4325 698.0350 751.3023 Red. masses -- 6.4503 3.5325 4.7989 Frc consts -- 1.5104 1.0141 1.5960 IR Inten -- 59.8099 47.3911 3.1265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 -0.09 -0.11 -0.04 0.04 0.02 -0.01 2 6 0.04 0.00 0.02 -0.06 0.05 -0.03 -0.03 0.05 -0.02 3 6 -0.09 0.06 0.04 0.10 -0.03 -0.09 -0.21 -0.17 0.27 4 6 0.00 -0.02 0.07 -0.03 -0.02 -0.01 0.18 0.17 -0.28 5 6 0.07 -0.04 -0.06 -0.15 0.10 0.28 -0.05 0.01 0.15 6 6 -0.02 -0.02 0.05 -0.04 0.03 0.00 0.01 -0.04 0.06 7 6 -0.06 0.01 -0.04 0.05 -0.03 0.03 -0.02 0.01 -0.04 8 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.02 9 1 -0.47 -0.05 0.25 -0.09 -0.15 0.01 0.08 0.05 -0.06 10 1 0.07 -0.02 -0.01 0.27 -0.01 -0.04 -0.13 0.05 -0.06 11 1 -0.25 0.07 0.13 0.35 -0.26 -0.16 0.25 -0.22 -0.05 12 1 0.04 -0.06 0.01 -0.30 0.07 0.34 -0.16 -0.04 0.23 13 1 0.16 0.04 -0.33 -0.14 -0.01 0.32 -0.03 0.02 0.07 14 1 -0.24 -0.05 0.17 0.28 0.06 -0.20 -0.21 -0.19 0.34 15 1 0.05 -0.09 0.01 -0.04 0.03 0.02 0.20 0.22 -0.37 16 1 -0.12 -0.03 -0.22 0.07 -0.02 0.18 -0.02 0.01 -0.02 17 16 0.12 0.15 0.12 0.12 0.01 -0.05 -0.01 -0.01 -0.02 18 8 -0.10 -0.37 -0.26 -0.09 -0.04 -0.03 0.09 -0.03 -0.07 19 8 0.00 0.09 -0.03 -0.01 0.03 -0.02 0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 821.3055 837.5967 864.4514 Red. masses -- 2.3189 3.9198 1.8651 Frc consts -- 0.9216 1.6203 0.8212 IR Inten -- 14.0378 3.1144 15.1178 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 2 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 3 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 4 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 5 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 6 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 7 6 -0.12 0.00 -0.08 0.07 -0.05 0.02 -0.05 -0.03 -0.06 8 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 9 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 10 1 -0.51 0.06 0.33 -0.35 0.25 -0.12 0.51 -0.08 -0.08 11 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 12 1 0.06 -0.03 0.23 0.04 -0.08 -0.12 0.33 -0.07 -0.11 13 1 -0.04 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 14 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 15 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 16 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 17 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 19 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 932.0451 948.8258 966.8584 Red. masses -- 1.7884 1.5848 1.5876 Frc consts -- 0.9153 0.8406 0.8744 IR Inten -- 7.2911 9.8300 3.1971 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.15 0.09 0.00 -0.05 -0.01 -0.02 -0.02 0.00 2 6 -0.05 -0.02 0.00 -0.06 -0.01 0.03 -0.12 0.04 0.05 3 6 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.01 4 6 -0.02 0.00 0.00 -0.03 0.01 -0.01 0.01 0.00 -0.01 5 6 0.08 0.05 0.03 0.12 0.02 0.05 -0.06 -0.02 -0.01 6 6 0.01 -0.02 -0.04 0.03 -0.03 0.01 0.14 -0.02 -0.05 7 6 0.03 -0.12 -0.05 -0.02 0.06 0.02 0.01 0.01 0.01 8 6 -0.03 0.00 -0.02 -0.11 0.00 -0.08 0.04 0.01 0.03 9 1 -0.11 0.15 0.11 0.09 -0.07 -0.03 0.05 -0.03 -0.01 10 1 0.13 -0.10 -0.26 0.30 -0.08 -0.03 0.53 -0.09 -0.12 11 1 -0.18 -0.05 0.01 -0.13 -0.10 0.05 -0.63 0.19 0.23 12 1 0.12 -0.01 0.05 0.26 -0.02 -0.01 -0.26 0.00 0.09 13 1 -0.01 0.18 0.08 -0.05 0.52 0.26 0.01 -0.19 -0.09 14 1 0.11 -0.10 0.02 0.37 -0.33 0.06 -0.14 0.13 -0.02 15 1 -0.47 0.26 -0.15 0.21 -0.13 0.07 0.06 -0.02 0.01 16 1 0.41 0.20 0.38 -0.21 -0.09 -0.19 -0.02 -0.01 -0.03 17 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 18 8 -0.02 -0.03 -0.01 0.03 0.01 -0.02 0.03 0.02 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1029.6130 1035.9527 1042.0022 Red. masses -- 1.3837 3.1413 1.4157 Frc consts -- 0.8642 1.9863 0.9057 IR Inten -- 15.1382 66.3748 132.8012 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 0.29 0.08 -0.07 0.06 0.01 0.01 2 6 -0.01 -0.01 0.00 -0.05 0.00 0.01 -0.01 0.02 -0.01 3 6 0.01 0.01 -0.02 -0.03 -0.06 0.01 0.02 0.01 -0.04 4 6 -0.03 -0.03 0.04 -0.02 0.00 -0.02 0.00 0.01 -0.01 5 6 -0.01 0.01 0.01 0.04 0.06 -0.01 0.01 0.01 -0.01 6 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.01 7 6 -0.03 -0.02 0.04 0.02 0.10 -0.04 -0.08 -0.05 0.12 8 6 0.09 0.07 -0.12 0.01 0.02 0.03 -0.02 -0.02 0.04 9 1 0.03 -0.01 0.00 0.45 -0.13 0.01 0.10 -0.11 0.11 10 1 0.01 -0.01 -0.04 0.08 -0.11 -0.44 0.01 -0.01 -0.12 11 1 -0.01 0.00 0.00 0.09 -0.04 -0.03 0.02 -0.05 -0.03 12 1 0.05 0.04 -0.06 -0.15 0.06 0.09 -0.06 -0.03 0.06 13 1 -0.34 -0.30 0.49 0.03 -0.05 -0.08 0.10 0.07 -0.16 14 1 -0.34 -0.28 0.50 -0.09 0.10 -0.02 0.08 0.11 -0.15 15 1 0.10 0.07 -0.13 -0.01 -0.26 0.33 0.37 0.26 -0.45 16 1 0.08 0.08 -0.15 -0.32 -0.20 0.06 0.28 0.27 -0.52 17 16 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 18 8 -0.02 -0.01 0.01 -0.20 -0.08 0.08 -0.04 -0.01 0.02 19 8 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1060.8699 1074.0079 1091.9268 Red. masses -- 2.0656 2.3434 1.9683 Frc consts -- 1.3697 1.5926 1.3827 IR Inten -- 9.5113 138.7770 118.8334 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 2 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 3 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 4 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 5 6 0.01 -0.09 -0.03 0.02 -0.06 -0.02 -0.06 0.06 0.04 6 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 7 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 8 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 9 1 0.02 -0.44 0.60 -0.10 0.26 -0.33 -0.11 0.02 0.03 10 1 0.00 0.13 -0.01 0.14 0.02 0.32 -0.11 -0.06 -0.20 11 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 12 1 -0.05 -0.35 0.27 -0.24 -0.34 0.42 0.45 0.43 -0.64 13 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 14 1 -0.02 -0.03 0.04 0.10 -0.09 0.00 0.01 0.08 -0.08 15 1 0.01 -0.08 0.10 -0.10 0.08 -0.08 0.05 -0.01 -0.01 16 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 17 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 18 8 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 19 8 0.00 -0.10 0.05 0.01 -0.17 0.10 0.00 -0.15 0.09 31 32 33 A A A Frequencies -- 1118.4907 1145.9327 1195.4811 Red. masses -- 1.7408 1.1683 1.4603 Frc consts -- 1.2831 0.9039 1.2297 IR Inten -- 52.3543 3.5693 6.1169 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 2 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 3 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.05 4 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 5 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 6 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 7 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 8 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 9 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.30 -0.05 10 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 11 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 12 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 13 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 14 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 15 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.08 -0.05 16 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 17 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 18 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 19 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1198.6420 1225.2990 1258.0412 Red. masses -- 1.5003 2.2693 1.8268 Frc consts -- 1.2700 2.0074 1.7034 IR Inten -- 20.4620 13.9243 41.9385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 2 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 3 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 4 6 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 5 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 6 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 7 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 8 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 9 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 10 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.02 -0.02 11 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 12 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 13 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 14 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 15 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 16 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 19 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.3361 1312.7011 1330.4696 Red. masses -- 2.2552 2.4274 1.1567 Frc consts -- 2.2849 2.4645 1.2063 IR Inten -- 16.4336 0.2460 18.1645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 0.02 -0.02 0.01 2 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 3 6 0.00 0.00 0.00 -0.06 0.20 0.08 -0.04 0.02 -0.01 4 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 0.04 -0.03 0.01 5 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 -0.03 0.03 -0.02 6 6 0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 -0.01 0.01 7 6 0.00 0.00 0.00 0.01 -0.03 -0.02 -0.04 0.00 -0.03 8 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.02 -0.05 -0.01 9 1 -0.04 -0.01 -0.02 0.14 -0.15 0.02 -0.06 0.04 -0.02 10 1 -0.22 -0.13 -0.59 -0.05 -0.05 -0.20 0.01 0.00 0.00 11 1 -0.18 -0.60 -0.12 0.05 0.11 0.00 -0.01 -0.03 0.00 12 1 -0.09 0.03 -0.06 0.16 -0.07 0.04 0.05 -0.07 0.04 13 1 0.00 0.15 0.10 -0.03 -0.42 -0.26 0.05 0.43 0.28 14 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 -0.39 0.27 -0.10 15 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 0.38 -0.29 0.08 16 1 -0.01 -0.02 -0.03 0.37 0.26 0.41 0.28 0.23 0.33 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8160 1736.9565 1790.8904 Red. masses -- 1.4492 8.5748 9.7418 Frc consts -- 1.5580 15.2423 18.4089 IR Inten -- 40.2142 6.4268 6.4838 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.02 -0.03 -0.02 -0.02 0.00 -0.01 2 6 0.00 0.00 0.00 0.21 0.37 0.40 0.00 0.01 0.00 3 6 -0.01 -0.09 -0.07 0.00 0.01 0.00 0.25 -0.07 0.12 4 6 0.07 0.06 0.08 0.00 -0.01 -0.01 -0.29 0.54 0.12 5 6 -0.01 -0.02 -0.01 0.02 0.03 0.03 0.04 -0.03 0.01 6 6 0.00 0.01 -0.01 -0.21 -0.44 -0.33 0.00 -0.02 0.00 7 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 8 6 -0.05 0.06 0.00 0.00 0.01 0.00 0.23 -0.44 -0.11 9 1 -0.13 0.10 -0.03 -0.02 0.16 -0.15 0.02 -0.04 -0.01 10 1 0.00 0.00 0.00 0.03 0.30 -0.12 0.00 0.01 0.00 11 1 -0.02 -0.04 -0.01 -0.06 0.11 -0.29 0.00 0.01 0.01 12 1 -0.14 0.11 -0.06 -0.03 0.16 -0.17 -0.09 0.07 -0.03 13 1 -0.05 -0.32 -0.22 0.00 -0.01 0.00 0.23 -0.07 0.12 14 1 0.44 -0.30 0.12 0.00 0.01 0.00 -0.11 -0.18 -0.18 15 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 16 1 0.21 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.4507 2705.5043 2720.2203 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0140 4.6041 4.6669 IR Inten -- 0.5005 55.5810 39.9291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 2 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 9 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 10 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 12 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 13 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.06 -0.07 14 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 15 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 16 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7118 2729.3836 2757.8799 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 78.8729 75.9151 100.4165 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 7 6 -0.02 0.08 0.04 0.00 0.01 0.01 0.00 0.00 0.00 8 6 0.01 0.00 0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 9 1 -0.03 -0.07 -0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 10 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 11 1 0.00 0.00 0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 12 1 -0.03 -0.06 -0.06 0.10 0.18 0.18 0.03 0.06 0.06 13 1 -0.11 0.04 -0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 14 1 -0.03 -0.07 -0.06 0.20 0.45 0.40 0.00 0.00 0.00 15 1 -0.25 -0.43 -0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 16 1 0.47 -0.54 -0.01 0.08 -0.09 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0164 2781.0482 2789.7322 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4948 169.4834 124.1999 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.00 -0.05 0.00 -0.03 -0.02 0.00 -0.02 8 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.05 0.01 9 1 0.02 0.04 0.04 0.01 0.02 0.02 0.01 0.01 0.01 10 1 0.13 0.85 -0.17 0.01 0.06 -0.01 0.01 0.07 -0.01 11 1 -0.13 0.07 -0.42 -0.01 0.00 -0.03 -0.02 0.01 -0.05 12 1 -0.02 -0.04 -0.04 0.00 0.01 0.01 -0.02 -0.03 -0.03 13 1 -0.03 0.01 -0.02 -0.25 0.09 -0.12 0.52 -0.18 0.25 14 1 0.01 0.02 0.02 0.12 0.22 0.21 -0.24 -0.44 -0.42 15 1 -0.02 -0.05 -0.05 0.21 0.46 0.42 0.10 0.22 0.20 16 1 -0.05 0.06 0.00 0.37 -0.48 -0.04 0.19 -0.24 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.692351611.197731862.17691 X 0.99514 -0.07499 0.06379 Y 0.07168 0.99603 0.05282 Z -0.06750 -0.04799 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35726 1.12012 0.96916 Zero-point vibrational energy 353112.1 (Joules/Mol) 84.39582 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.10 159.84 255.42 325.74 422.00 (Kelvin) 435.59 497.01 523.29 564.64 640.88 677.14 737.00 808.63 884.22 889.55 907.05 1004.32 1080.96 1181.67 1205.11 1243.75 1341.00 1365.15 1391.09 1481.38 1490.50 1499.21 1526.35 1545.26 1571.04 1609.26 1648.74 1720.03 1724.58 1762.93 1810.04 1886.72 1888.68 1914.25 1943.52 2499.09 2576.69 2594.76 3892.61 3913.79 3918.81 3926.97 3967.97 3989.75 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.451 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143950D-45 -45.841790 -105.554622 Total V=0 0.104883D+17 16.020706 36.889039 Vib (Bot) 0.235174D-59 -59.628611 -137.299950 Vib (Bot) 1 0.371120D+01 0.569514 1.311355 Vib (Bot) 2 0.184315D+01 0.265562 0.611479 Vib (Bot) 3 0.113234D+01 0.053975 0.124283 Vib (Bot) 4 0.871327D+00 -0.059819 -0.137738 Vib (Bot) 5 0.650812D+00 -0.186545 -0.429535 Vib (Bot) 6 0.627184D+00 -0.202605 -0.466515 Vib (Bot) 7 0.535672D+00 -0.271101 -0.624233 Vib (Bot) 8 0.502701D+00 -0.298690 -0.687759 Vib (Bot) 9 0.456670D+00 -0.340397 -0.783794 Vib (Bot) 10 0.386411D+00 -0.412950 -0.950854 Vib (Bot) 11 0.358207D+00 -0.445866 -1.026644 Vib (Bot) 12 0.317349D+00 -0.498463 -1.147753 Vib (Bot) 13 0.275992D+00 -0.559103 -1.287382 Vib (Bot) 14 0.239321D+00 -0.621018 -1.429948 Vib (Bot) 15 0.236966D+00 -0.625315 -1.439841 Vib (V=0) 0.171350D+03 2.233885 5.143710 Vib (V=0) 1 0.424473D+01 0.627850 1.445678 Vib (V=0) 2 0.240977D+01 0.381976 0.879531 Vib (V=0) 3 0.173781D+01 0.240003 0.552628 Vib (V=0) 4 0.150459D+01 0.177419 0.408523 Vib (V=0) 5 0.132070D+01 0.120806 0.278165 Vib (V=0) 6 0.130210D+01 0.114643 0.263976 Vib (V=0) 7 0.123276D+01 0.090880 0.209260 Vib (V=0) 8 0.120902D+01 0.082433 0.189810 Vib (V=0) 9 0.117716D+01 0.070836 0.163106 Vib (V=0) 10 0.113191D+01 0.053813 0.123909 Vib (V=0) 11 0.111507D+01 0.047302 0.108918 Vib (V=0) 12 0.109221D+01 0.038305 0.088201 Vib (V=0) 13 0.107111D+01 0.029836 0.068700 Vib (V=0) 14 0.105432D+01 0.022974 0.052900 Vib (V=0) 15 0.105331D+01 0.022556 0.051938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715001D+06 5.854307 13.480040 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015808 0.000003575 0.000016426 2 6 -0.000001581 -0.000006172 -0.000007891 3 6 0.000002361 -0.000003285 0.000001043 4 6 0.000008905 -0.000005821 -0.000013524 5 6 0.000001617 0.000008724 0.000015706 6 6 -0.000003586 -0.000007044 0.000001690 7 6 0.000002576 0.000000416 0.000005041 8 6 -0.000003889 0.000002480 -0.000000978 9 1 0.000000791 0.000001303 -0.000002753 10 1 -0.000000988 0.000003403 0.000001089 11 1 0.000000841 0.000000522 -0.000000452 12 1 0.000002385 0.000000593 0.000000819 13 1 0.000000687 0.000000655 0.000000219 14 1 0.000001479 0.000001292 0.000001358 15 1 -0.000000907 -0.000000017 -0.000000067 16 1 -0.000003232 -0.000001183 -0.000001990 17 16 -0.000001188 0.000027977 -0.000014079 18 8 -0.000019301 -0.000001530 0.000000548 19 8 -0.000002778 -0.000025886 -0.000002205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027977 RMS 0.000007824 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024962 RMS 0.000003955 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04940 Eigenvalues --- 0.05620 0.05752 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09668 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15113 Eigenvalues --- 0.15567 0.16563 0.20018 0.25077 0.25910 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28592 0.30252 0.32567 0.34547 Eigenvalues --- 0.36374 0.43388 0.48700 0.64547 0.77297 Eigenvalues --- 0.78145 Angle between quadratic step and forces= 65.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014638 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86193 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R2 2.88506 0.00000 0.00000 -0.00001 -0.00001 2.88504 R3 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R4 2.72881 0.00002 0.00000 0.00010 0.00010 2.72892 R5 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R6 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R7 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R8 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R9 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R10 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52336 R11 2.82113 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R12 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R13 3.55103 0.00001 0.00000 0.00013 0.00013 3.55116 R14 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R15 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R16 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R17 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R18 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R19 3.21667 -0.00001 0.00000 -0.00011 -0.00011 3.21656 R20 2.75120 0.00002 0.00000 0.00005 0.00005 2.75125 A1 1.89800 0.00000 0.00000 0.00008 0.00008 1.89809 A2 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A3 1.86396 0.00000 0.00000 -0.00006 -0.00006 1.86389 A4 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A5 1.89137 0.00000 0.00000 -0.00004 -0.00004 1.89132 A6 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A7 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A8 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 A9 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A10 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A11 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A12 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A13 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A14 2.18225 0.00000 0.00000 0.00001 0.00001 2.18226 A15 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A16 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A17 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A18 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A19 1.98933 0.00000 0.00000 0.00002 0.00002 1.98935 A20 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A21 1.92096 0.00000 0.00000 0.00001 0.00001 1.92098 A22 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A23 2.18555 0.00000 0.00000 -0.00002 -0.00002 2.18553 A24 2.07123 0.00000 0.00000 0.00002 0.00002 2.07125 A25 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A26 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A27 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 A28 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A29 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A30 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A31 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A32 1.86875 -0.00001 0.00000 -0.00013 -0.00013 1.86861 A33 1.94223 0.00001 0.00000 0.00019 0.00019 1.94242 A34 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 D1 -0.92829 0.00000 0.00000 0.00007 0.00007 -0.92822 D2 2.23869 0.00000 0.00000 0.00012 0.00012 2.23882 D3 3.09593 0.00000 0.00000 -0.00003 -0.00003 3.09590 D4 -0.02028 0.00000 0.00000 0.00002 0.00002 -0.02025 D5 1.10932 0.00000 0.00000 0.00003 0.00003 1.10935 D6 -2.00688 0.00000 0.00000 0.00008 0.00008 -2.00680 D7 0.88005 0.00000 0.00000 -0.00015 -0.00015 0.87990 D8 -2.26452 0.00000 0.00000 -0.00020 -0.00020 -2.26472 D9 -3.14044 0.00000 0.00000 -0.00004 -0.00004 -3.14049 D10 -0.00183 0.00000 0.00000 -0.00009 -0.00009 -0.00193 D11 -1.13994 0.00000 0.00000 -0.00010 -0.00010 -1.14004 D12 1.99867 0.00000 0.00000 -0.00015 -0.00015 1.99852 D13 -1.04267 0.00000 0.00000 -0.00013 -0.00013 -1.04280 D14 0.99934 0.00000 0.00000 -0.00008 -0.00008 0.99926 D15 3.12253 0.00000 0.00000 -0.00011 -0.00011 3.12242 D16 0.03631 0.00000 0.00000 -0.00001 -0.00001 0.03630 D17 -3.11210 0.00000 0.00000 0.00001 0.00001 -3.11209 D18 -3.13272 0.00000 0.00000 -0.00006 -0.00006 -3.13279 D19 0.00206 0.00000 0.00000 -0.00005 -0.00005 0.00201 D20 -0.00240 0.00000 0.00000 0.00014 0.00014 -0.00227 D21 3.12773 0.00000 0.00000 0.00024 0.00024 3.12797 D22 -3.14089 0.00000 0.00000 0.00019 0.00019 -3.14070 D23 -0.01075 0.00000 0.00000 0.00029 0.00029 -0.01046 D24 -0.00816 0.00000 0.00000 0.00008 0.00008 -0.00808 D25 -3.13651 0.00000 0.00000 0.00016 0.00016 -3.13635 D26 3.13004 0.00000 0.00000 0.00002 0.00002 3.13007 D27 0.00169 0.00000 0.00000 0.00010 0.00010 0.00180 D28 -0.87277 0.00000 0.00000 -0.00005 -0.00005 -0.87282 D29 -3.12031 0.00000 0.00000 -0.00009 -0.00009 -3.12040 D30 1.07974 0.00000 0.00000 -0.00006 -0.00006 1.07968 D31 2.27996 0.00000 0.00000 -0.00015 -0.00015 2.27981 D32 0.03241 0.00000 0.00000 -0.00019 -0.00019 0.03223 D33 -2.05072 0.00000 0.00000 -0.00016 -0.00016 -2.05088 D34 -0.00911 0.00000 0.00000 -0.00006 -0.00006 -0.00917 D35 -3.13166 0.00000 0.00000 -0.00011 -0.00011 -3.13177 D36 3.11991 0.00000 0.00000 0.00005 0.00005 3.11996 D37 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D38 0.88543 0.00000 0.00000 -0.00003 -0.00003 0.88539 D39 -2.24982 0.00000 0.00000 -0.00005 -0.00005 -2.24987 D40 3.12376 0.00000 0.00000 -0.00001 -0.00001 3.12375 D41 -0.01149 0.00000 0.00000 -0.00003 -0.00003 -0.01152 D42 -1.05798 0.00000 0.00000 0.00003 0.00003 -1.05795 D43 2.08995 0.00000 0.00000 0.00001 0.00001 2.08997 D44 -1.08093 0.00000 0.00000 -0.00009 -0.00009 -1.08102 D45 0.92309 0.00000 0.00000 0.00007 0.00007 0.92316 D46 0.93816 0.00000 0.00000 -0.00010 -0.00010 0.93807 D47 2.94218 0.00000 0.00000 0.00007 0.00007 2.94225 D48 3.08441 0.00000 0.00000 -0.00006 -0.00006 3.08435 D49 -1.19476 0.00000 0.00000 0.00011 0.00011 -1.19465 D50 0.06203 0.00000 0.00000 0.00015 0.00015 0.06218 D51 -1.88208 0.00001 0.00000 0.00025 0.00025 -1.88183 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000527 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-7.379490D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5267 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1084 -DE/DX = 0.0 ! ! R4 R(1,18) 1.444 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3426 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0795 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,7) 1.3333 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5099 -DE/DX = 0.0 ! ! R10 R(4,8) 1.3353 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4929 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1045 -DE/DX = 0.0 ! ! R13 R(5,17) 1.8791 -DE/DX = 0.0 ! ! R14 R(6,11) 1.083 -DE/DX = 0.0 ! ! R15 R(7,15) 1.0811 -DE/DX = 0.0 ! ! R16 R(7,16) 1.082 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0807 -DE/DX = 0.0 ! ! R18 R(8,14) 1.0799 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7022 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7477 -DE/DX = 0.0 ! ! A2 A(2,1,9) 114.714 -DE/DX = 0.0 ! ! A3 A(2,1,18) 106.7968 -DE/DX = 0.0 ! ! A4 A(3,1,9) 114.3285 -DE/DX = 0.0 ! ! A5 A(3,1,18) 108.3675 -DE/DX = 0.0 ! ! A6 A(9,1,18) 103.3239 -DE/DX = 0.0 ! ! A7 A(1,2,6) 114.9745 -DE/DX = 0.0 ! ! A8 A(1,2,10) 119.0238 -DE/DX = 0.0 ! ! A9 A(6,2,10) 125.9837 -DE/DX = 0.0 ! ! A10 A(1,3,4) 112.3607 -DE/DX = 0.0 ! ! A11 A(1,3,7) 122.0535 -DE/DX = 0.0 ! ! A12 A(4,3,7) 125.5855 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3586 -DE/DX = 0.0 ! ! A14 A(3,4,8) 125.0336 -DE/DX = 0.0 ! ! A15 A(5,4,8) 122.6044 -DE/DX = 0.0 ! ! A16 A(4,5,6) 110.1547 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.0138 -DE/DX = 0.0 ! ! A18 A(4,5,17) 104.0188 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.98 -DE/DX = 0.0 ! ! A20 A(6,5,17) 104.822 -DE/DX = 0.0 ! ! A21 A(12,5,17) 110.0632 -DE/DX = 0.0 ! ! A22 A(2,6,5) 116.1032 -DE/DX = 0.0 ! ! A23 A(2,6,11) 125.2231 -DE/DX = 0.0 ! ! A24 A(5,6,11) 118.6726 -DE/DX = 0.0 ! ! A25 A(3,7,15) 123.5601 -DE/DX = 0.0 ! ! A26 A(3,7,16) 123.3897 -DE/DX = 0.0 ! ! A27 A(15,7,16) 113.0464 -DE/DX = 0.0 ! ! A28 A(4,8,13) 123.4198 -DE/DX = 0.0 ! ! A29 A(4,8,14) 123.6087 -DE/DX = 0.0 ! ! A30 A(13,8,14) 112.9636 -DE/DX = 0.0 ! ! A31 A(5,17,18) 96.9288 -DE/DX = 0.0 ! ! A32 A(5,17,19) 107.0712 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2817 -DE/DX = 0.0 ! ! A34 A(1,18,17) 116.5649 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) -53.1872 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) 128.2676 -DE/DX = 0.0 ! ! D3 D(9,1,2,6) 177.3835 -DE/DX = 0.0 ! ! D4 D(9,1,2,10) -1.1618 -DE/DX = 0.0 ! ! D5 D(18,1,2,6) 63.5596 -DE/DX = 0.0 ! ! D6 D(18,1,2,10) -114.9857 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) 50.4234 -DE/DX = 0.0 ! ! D8 D(2,1,3,7) -129.7475 -DE/DX = 0.0 ! ! D9 D(9,1,3,4) -179.9341 -DE/DX = 0.0 ! ! D10 D(9,1,3,7) -0.1051 -DE/DX = 0.0 ! ! D11 D(18,1,3,4) -65.3137 -DE/DX = 0.0 ! ! D12 D(18,1,3,7) 114.5154 -DE/DX = 0.0 ! ! D13 D(2,1,18,17) -59.7405 -DE/DX = 0.0 ! ! D14 D(3,1,18,17) 57.2582 -DE/DX = 0.0 ! ! D15 D(9,1,18,17) 178.9078 -DE/DX = 0.0 ! ! D16 D(1,2,6,5) 2.0802 -DE/DX = 0.0 ! ! D17 D(1,2,6,11) -178.3099 -DE/DX = 0.0 ! ! D18 D(10,2,6,5) -179.4918 -DE/DX = 0.0 ! ! D19 D(10,2,6,11) 0.118 -DE/DX = 0.0 ! ! D20 D(1,3,4,5) -0.1377 -DE/DX = 0.0 ! ! D21 D(1,3,4,8) 179.2059 -DE/DX = 0.0 ! ! D22 D(7,3,4,5) -179.9596 -DE/DX = 0.0 ! ! D23 D(7,3,4,8) -0.6159 -DE/DX = 0.0 ! ! D24 D(1,3,7,15) -0.4673 -DE/DX = 0.0 ! ! D25 D(1,3,7,16) -179.7086 -DE/DX = 0.0 ! ! D26 D(4,3,7,15) 179.3383 -DE/DX = 0.0 ! ! D27 D(4,3,7,16) 0.097 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -50.0059 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -178.7808 -DE/DX = 0.0 ! ! D30 D(3,4,5,17) 61.8644 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 130.632 -DE/DX = 0.0 ! ! D32 D(8,4,5,12) 1.8571 -DE/DX = 0.0 ! ! D33 D(8,4,5,17) -117.4976 -DE/DX = 0.0 ! ! D34 D(3,4,8,13) -0.5217 -DE/DX = 0.0 ! ! D35 D(3,4,8,14) -179.4311 -DE/DX = 0.0 ! ! D36 D(5,4,8,13) 178.7577 -DE/DX = 0.0 ! ! D37 D(5,4,8,14) -0.1516 -DE/DX = 0.0 ! ! D38 D(4,5,6,2) 50.7314 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -128.9054 -DE/DX = 0.0 ! ! D40 D(12,5,6,2) 178.9784 -DE/DX = 0.0 ! ! D41 D(12,5,6,11) -0.6584 -DE/DX = 0.0 ! ! D42 D(17,5,6,2) -60.6177 -DE/DX = 0.0 ! ! D43 D(17,5,6,11) 119.7456 -DE/DX = 0.0 ! ! D44 D(4,5,17,18) -61.9325 -DE/DX = 0.0 ! ! D45 D(4,5,17,19) 52.8892 -DE/DX = 0.0 ! ! D46 D(6,5,17,18) 53.7528 -DE/DX = 0.0 ! ! D47 D(6,5,17,19) 168.5744 -DE/DX = 0.0 ! ! D48 D(12,5,17,18) 176.7236 -DE/DX = 0.0 ! ! D49 D(12,5,17,19) -68.4548 -DE/DX = 0.0 ! ! D50 D(5,17,18,1) 3.5538 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 20 17:22:38 2017.