Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 18076. 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 08-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA endo rpoduct irced o pt.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.9583 -0.86011 0.12877 C 1.7191 -1.44355 -0.12704 C 0.55921 -0.6525 -0.24394 C 0.66269 0.74112 -0.10009 C 1.91772 1.31983 0.15997 C 3.05949 0.52874 0.27227 H 3.84648 -1.48339 0.21891 H 1.64653 -2.52457 -0.23506 H 1.99967 2.40022 0.27743 H 4.02536 0.98816 0.47315 O -1.70738 1.09814 -0.69264 C -0.51261 1.67885 -0.17115 H -0.74455 2.09003 0.83561 H -0.33081 2.51644 -0.87823 C -0.72748 -1.34292 -0.54261 H -0.80114 -1.53938 -1.63219 H -0.77015 -2.33295 -0.04656 S -2.20176 -0.38589 -0.05946 O -2.22535 -0.31778 1.4028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 estimate D2E/DX2 ! ! R2 R(1,6) 1.3999 estimate D2E/DX2 ! ! R3 R(1,7) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.4088 estimate D2E/DX2 ! ! R5 R(2,8) 1.0888 estimate D2E/DX2 ! ! R6 R(3,4) 1.4048 estimate D2E/DX2 ! ! R7 R(3,15) 1.4905 estimate D2E/DX2 ! ! R8 R(4,5) 1.4063 estimate D2E/DX2 ! ! R9 R(4,12) 1.5052 estimate D2E/DX2 ! ! R10 R(5,6) 1.3936 estimate D2E/DX2 ! ! R11 R(5,9) 1.0898 estimate D2E/DX2 ! ! R12 R(6,10) 1.0883 estimate D2E/DX2 ! ! R13 R(11,12) 1.4271 estimate D2E/DX2 ! ! R14 R(11,18) 1.6875 estimate D2E/DX2 ! ! R15 R(12,13) 1.1119 estimate D2E/DX2 ! ! R16 R(12,14) 1.1111 estimate D2E/DX2 ! ! R17 R(15,16) 1.1096 estimate D2E/DX2 ! ! R18 R(15,17) 1.1082 estimate D2E/DX2 ! ! R19 R(15,18) 1.8229 estimate D2E/DX2 ! ! R20 R(18,19) 1.464 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9025 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0657 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0317 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.8195 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.5521 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.6282 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.2007 estimate D2E/DX2 ! ! A8 A(2,3,15) 117.8573 estimate D2E/DX2 ! ! A9 A(4,3,15) 122.9319 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5317 estimate D2E/DX2 ! ! A11 A(3,4,12) 123.7557 estimate D2E/DX2 ! ! A12 A(5,4,12) 116.692 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.8296 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.669 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.5013 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.7157 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.1256 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.1585 estimate D2E/DX2 ! ! A19 A(12,11,18) 117.7753 estimate D2E/DX2 ! ! A20 A(4,12,11) 114.6729 estimate D2E/DX2 ! ! A21 A(4,12,13) 110.5174 estimate D2E/DX2 ! ! A22 A(4,12,14) 111.8331 estimate D2E/DX2 ! ! A23 A(11,12,13) 107.8601 estimate D2E/DX2 ! ! A24 A(11,12,14) 102.1914 estimate D2E/DX2 ! ! A25 A(13,12,14) 109.3634 estimate D2E/DX2 ! ! A26 A(3,15,16) 109.6394 estimate D2E/DX2 ! ! A27 A(3,15,17) 110.9395 estimate D2E/DX2 ! ! A28 A(3,15,18) 113.6958 estimate D2E/DX2 ! ! A29 A(16,15,17) 106.1904 estimate D2E/DX2 ! ! A30 A(16,15,18) 107.4299 estimate D2E/DX2 ! ! A31 A(17,15,18) 108.6177 estimate D2E/DX2 ! ! A32 A(11,18,15) 97.1989 estimate D2E/DX2 ! ! A33 A(11,18,19) 109.7901 estimate D2E/DX2 ! ! A34 A(15,18,19) 107.5891 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0136 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.8415 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.866 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.038 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0895 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.936 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.7901 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0564 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0349 estimate D2E/DX2 ! ! D10 D(1,2,3,15) 178.9182 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.8627 estimate D2E/DX2 ! ! D12 D(8,2,3,15) -1.254 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.131 estimate D2E/DX2 ! ! D14 D(2,3,4,12) -178.4252 estimate D2E/DX2 ! ! D15 D(15,3,4,5) -178.9547 estimate D2E/DX2 ! ! D16 D(15,3,4,12) 2.7511 estimate D2E/DX2 ! ! D17 D(2,3,15,16) -81.691 estimate D2E/DX2 ! ! D18 D(2,3,15,17) 35.2799 estimate D2E/DX2 ! ! D19 D(2,3,15,18) 158.0479 estimate D2E/DX2 ! ! D20 D(4,3,15,16) 97.1476 estimate D2E/DX2 ! ! D21 D(4,3,15,17) -145.8814 estimate D2E/DX2 ! ! D22 D(4,3,15,18) -23.1134 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.2098 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.6635 estimate D2E/DX2 ! ! D25 D(12,4,5,6) 178.6225 estimate D2E/DX2 ! ! D26 D(12,4,5,9) -1.2508 estimate D2E/DX2 ! ! D27 D(3,4,12,11) -13.4779 estimate D2E/DX2 ! ! D28 D(3,4,12,13) 108.6817 estimate D2E/DX2 ! ! D29 D(3,4,12,14) -129.2248 estimate D2E/DX2 ! ! D30 D(5,4,12,11) 168.1833 estimate D2E/DX2 ! ! D31 D(5,4,12,13) -69.6572 estimate D2E/DX2 ! ! D32 D(5,4,12,14) 52.4363 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.1886 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.9649 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.6849 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.1616 estimate D2E/DX2 ! ! D37 D(18,11,12,4) 48.6329 estimate D2E/DX2 ! ! D38 D(18,11,12,13) -74.9577 estimate D2E/DX2 ! ! D39 D(18,11,12,14) 169.8283 estimate D2E/DX2 ! ! D40 D(12,11,18,15) -61.0426 estimate D2E/DX2 ! ! D41 D(12,11,18,19) 50.6211 estimate D2E/DX2 ! ! D42 D(3,15,18,11) 45.6148 estimate D2E/DX2 ! ! D43 D(3,15,18,19) -67.8411 estimate D2E/DX2 ! ! D44 D(16,15,18,11) -75.885 estimate D2E/DX2 ! ! D45 D(16,15,18,19) 170.659 estimate D2E/DX2 ! ! D46 D(17,15,18,11) 169.6491 estimate D2E/DX2 ! ! D47 D(17,15,18,19) 56.1931 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958303 -0.860107 0.128765 2 6 0 1.719097 -1.443547 -0.127041 3 6 0 0.559207 -0.652495 -0.243939 4 6 0 0.662693 0.741122 -0.100091 5 6 0 1.917717 1.319827 0.159965 6 6 0 3.059492 0.528741 0.272268 7 1 0 3.846484 -1.483390 0.218914 8 1 0 1.646527 -2.524573 -0.235061 9 1 0 1.999672 2.400223 0.277427 10 1 0 4.025360 0.988158 0.473146 11 8 0 -1.707376 1.098138 -0.692644 12 6 0 -0.512610 1.678853 -0.171148 13 1 0 -0.744547 2.090027 0.835609 14 1 0 -0.330811 2.516435 -0.878234 15 6 0 -0.727482 -1.342920 -0.542613 16 1 0 -0.801140 -1.539376 -1.632194 17 1 0 -0.770151 -2.332945 -0.046555 18 16 0 -2.201756 -0.385891 -0.059458 19 8 0 -2.225349 -0.317783 1.402803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393367 0.000000 3 C 2.436734 1.408820 0.000000 4 C 2.808226 2.426828 1.404838 0.000000 5 C 2.415762 2.785329 2.428733 1.406277 0.000000 6 C 1.399904 2.417856 2.813043 2.434831 1.393585 7 H 1.088795 2.155701 3.422106 3.897017 3.403181 8 H 2.150249 1.088831 2.164953 3.413343 3.874145 9 H 3.401592 3.875163 3.415531 2.163943 1.089848 10 H 2.161780 3.404741 3.901304 3.420111 2.156443 11 O 5.126207 4.303578 2.898871 2.468969 3.730601 12 C 4.310859 3.838208 2.566958 1.505233 2.478916 13 H 4.786859 4.413885 3.222829 2.162268 2.852605 14 H 4.820099 4.521932 3.352101 2.178140 2.750565 15 C 3.777416 2.483662 1.490457 2.543942 3.818496 16 H 4.206637 2.937050 2.136435 3.113008 4.333481 17 H 4.012650 2.644591 2.151759 3.392019 4.539827 18 S 5.185221 4.061563 2.779933 3.078454 4.464043 19 O 5.365402 4.377947 3.252314 3.423559 4.625085 6 7 8 9 10 6 C 0.000000 7 H 2.161221 0.000000 8 H 3.402437 2.475877 0.000000 9 H 2.150742 4.300766 4.963967 0.000000 10 H 1.088263 2.491020 4.301126 2.477023 0.000000 11 O 4.896764 6.191978 4.958032 4.047057 5.851105 12 C 3.778795 5.399410 4.725965 2.652010 4.635229 13 H 4.150383 5.850401 5.306421 2.817539 4.908921 14 H 4.094965 5.886606 5.453008 2.603883 4.810206 15 C 4.302129 4.639054 2.669609 4.703292 5.390287 16 H 4.775831 5.003014 2.985577 5.197272 5.840889 17 H 4.791353 4.701652 2.431581 5.493611 5.856342 18 S 5.350451 6.153308 4.406141 5.052516 6.399113 19 O 5.470307 6.295029 4.748046 5.148284 6.452992 11 12 13 14 15 11 O 0.000000 12 C 1.427114 0.000000 13 H 2.060689 1.111944 0.000000 14 H 1.985180 1.111110 1.813907 0.000000 15 C 2.634666 3.052092 3.699312 3.894176 0.000000 16 H 2.942872 3.546111 4.389285 4.152020 1.109598 17 H 3.614990 4.021986 4.510161 4.939757 1.108171 18 S 1.687506 2.669992 3.009115 3.548848 1.822862 19 O 2.581478 3.065510 2.883060 4.101853 2.660668 16 17 18 19 16 H 0.000000 17 H 1.773404 0.000000 18 S 2.401198 2.416750 0.000000 19 O 3.568174 2.877346 1.464036 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958303 -0.860107 0.128765 2 6 0 1.719097 -1.443547 -0.127041 3 6 0 0.559207 -0.652495 -0.243939 4 6 0 0.662693 0.741122 -0.100091 5 6 0 1.917717 1.319827 0.159965 6 6 0 3.059492 0.528741 0.272268 7 1 0 3.846484 -1.483390 0.218914 8 1 0 1.646527 -2.524573 -0.235061 9 1 0 1.999672 2.400223 0.277427 10 1 0 4.025360 0.988158 0.473146 11 8 0 -1.707376 1.098138 -0.692644 12 6 0 -0.512610 1.678853 -0.171148 13 1 0 -0.744547 2.090027 0.835609 14 1 0 -0.330811 2.516435 -0.878234 15 6 0 -0.727482 -1.342920 -0.542613 16 1 0 -0.801140 -1.539376 -1.632194 17 1 0 -0.770151 -2.332945 -0.046555 18 16 0 -2.201756 -0.385891 -0.059458 19 8 0 -2.225349 -0.317783 1.402803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489609 0.7369096 0.6156131 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1235110869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081818020E-01 A.U. after 22 cycles NFock= 21 Conv=0.64D-08 -V/T= 0.9977 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53535 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119033 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201292 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896927 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092751 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142168 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158013 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 H 0.854405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847935 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852356 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850818 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572229 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.019481 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852888 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844764 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.606978 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.805153 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.807095 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784117 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.691596 Mulliken charges: 1 1 C -0.119033 2 C -0.201292 3 C 0.103073 4 C -0.092751 5 C -0.142168 6 C -0.158013 7 H 0.145595 8 H 0.152065 9 H 0.147644 10 H 0.149182 11 O -0.572229 12 C -0.019481 13 H 0.147112 14 H 0.155236 15 C -0.606978 16 H 0.194847 17 H 0.192905 18 S 1.215883 19 O -0.691596 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C -0.049227 3 C 0.103073 4 C -0.092751 5 C 0.005476 6 C -0.008831 11 O -0.572229 12 C 0.282867 15 C -0.219226 18 S 1.215883 19 O -0.691596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4425 Y= -0.9276 Z= -2.6641 Tot= 3.1684 N-N= 3.431235110869D+02 E-N=-6.145780463024D+02 KE=-3.440770457332D+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 -0.000031047 -0.000052996 -0.000015292 2 6 0.000069330 -0.000005134 0.000008860 3 6 -0.000026343 0.000034468 0.000004030 4 6 -0.000031860 -0.000053154 0.000000841 5 6 0.000058360 0.000016569 0.000001723 6 6 -0.000020827 0.000057830 0.000005890 7 1 0.000005974 0.000005014 0.000004443 8 1 -0.000011414 -0.000002108 0.000005338 9 1 -0.000006211 -0.000003088 -0.000003249 10 1 0.000004176 -0.000007776 -0.000003849 11 8 -0.000027687 -0.000049911 0.000038535 12 6 0.000002540 0.000040848 -0.000005834 13 1 0.000000312 -0.000016176 -0.000003690 14 1 0.000001149 -0.000015474 0.000003010 15 6 0.000018561 -0.000020720 -0.000021769 16 1 0.000004751 0.000008748 0.000004995 17 1 -0.000010368 0.000005906 0.000003904 18 16 -0.000001291 0.000058618 0.000011257 19 8 0.000001896 -0.000001462 -0.000039141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069330 RMS 0.000025186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059247 RMS 0.000012037 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00754 0.01177 0.01419 0.01630 0.01972 Eigenvalues --- 0.02057 0.02068 0.02084 0.02127 0.02128 Eigenvalues --- 0.02149 0.04224 0.05518 0.06547 0.07136 Eigenvalues --- 0.07737 0.10139 0.10927 0.12027 0.12286 Eigenvalues --- 0.14883 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19882 0.21462 0.22000 0.22659 0.23918 Eigenvalues --- 0.24355 0.24707 0.31213 0.32395 0.32483 Eigenvalues --- 0.32613 0.32643 0.32794 0.34830 0.34948 Eigenvalues --- 0.34952 0.35014 0.35830 0.39858 0.40819 Eigenvalues --- 0.41183 0.44254 0.45132 0.45821 0.46516 Eigenvalues --- 0.89935 RFO step: Lambda=-7.17753645D-08 EMin= 7.54095096D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025569 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00002 0.00000 -0.00005 -0.00005 2.63303 R2 2.64544 0.00004 0.00000 0.00009 0.00009 2.64552 R3 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66228 0.00004 0.00000 0.00009 0.00009 2.66237 R5 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R6 2.65476 -0.00002 0.00000 -0.00005 -0.00005 2.65471 R7 2.81656 0.00001 0.00000 0.00001 0.00001 2.81657 R8 2.65748 0.00004 0.00000 0.00009 0.00009 2.65756 R9 2.84448 0.00001 0.00000 0.00003 0.00003 2.84450 R10 2.63349 -0.00002 0.00000 -0.00005 -0.00005 2.63345 R11 2.05951 0.00000 0.00000 -0.00001 -0.00001 2.05950 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.69685 0.00000 0.00000 0.00002 0.00002 2.69687 R14 3.18893 -0.00006 0.00000 -0.00016 -0.00016 3.18877 R15 2.10127 -0.00001 0.00000 -0.00003 -0.00003 2.10124 R16 2.09969 -0.00001 0.00000 -0.00004 -0.00004 2.09965 R17 2.09684 -0.00001 0.00000 -0.00002 -0.00002 2.09682 R18 2.09414 0.00000 0.00000 -0.00001 -0.00001 2.09413 R19 3.44471 0.00002 0.00000 0.00008 0.00008 3.44479 R20 2.76663 -0.00004 0.00000 -0.00004 -0.00004 2.76658 A1 2.09269 0.00000 0.00000 0.00001 0.00001 2.09270 A2 2.09554 0.00001 0.00000 0.00005 0.00005 2.09559 A3 2.09495 -0.00001 0.00000 -0.00006 -0.00006 2.09489 A4 2.10870 0.00000 0.00000 -0.00001 -0.00001 2.10869 A5 2.08658 0.00001 0.00000 0.00007 0.00007 2.08665 A6 2.08791 -0.00001 0.00000 -0.00006 -0.00006 2.08784 A7 2.08044 0.00000 0.00000 -0.00001 -0.00001 2.08044 A8 2.05700 0.00001 0.00000 0.00004 0.00004 2.05704 A9 2.14557 -0.00001 0.00000 -0.00004 -0.00004 2.14553 A10 2.08622 0.00001 0.00000 0.00002 0.00002 2.08625 A11 2.15994 0.00000 0.00000 0.00003 0.00003 2.15997 A12 2.03666 -0.00001 0.00000 -0.00005 -0.00005 2.03661 A13 2.10887 -0.00001 0.00000 -0.00002 -0.00002 2.10885 A14 2.08862 0.00000 0.00000 -0.00003 -0.00003 2.08859 A15 2.08569 0.00001 0.00000 0.00005 0.00005 2.08574 A16 2.08943 0.00000 0.00000 0.00001 0.00001 2.08944 A17 2.09659 -0.00001 0.00000 -0.00006 -0.00006 2.09653 A18 2.09716 0.00001 0.00000 0.00005 0.00005 2.09722 A19 2.05557 0.00001 0.00000 0.00009 0.00009 2.05566 A20 2.00142 0.00000 0.00000 0.00004 0.00004 2.00146 A21 1.92889 -0.00001 0.00000 -0.00007 -0.00007 1.92882 A22 1.95186 0.00000 0.00000 -0.00001 -0.00001 1.95184 A23 1.88251 0.00000 0.00000 -0.00005 -0.00005 1.88247 A24 1.78358 0.00000 0.00000 0.00000 0.00000 1.78357 A25 1.90875 0.00001 0.00000 0.00010 0.00010 1.90886 A26 1.91357 -0.00001 0.00000 -0.00006 -0.00006 1.91351 A27 1.93626 0.00001 0.00000 0.00007 0.00007 1.93633 A28 1.98437 0.00000 0.00000 0.00002 0.00002 1.98438 A29 1.85337 0.00000 0.00000 0.00006 0.00006 1.85344 A30 1.87500 0.00000 0.00000 0.00001 0.00001 1.87501 A31 1.89574 -0.00001 0.00000 -0.00010 -0.00010 1.89564 A32 1.69644 0.00000 0.00000 0.00007 0.00007 1.69651 A33 1.91620 0.00000 0.00000 -0.00002 -0.00002 1.91618 A34 1.87778 -0.00001 0.00000 -0.00003 -0.00003 1.87776 D1 -0.00024 0.00000 0.00000 -0.00001 -0.00001 -0.00025 D2 -3.13883 0.00000 0.00000 0.00001 0.00001 -3.13882 D3 3.13925 0.00000 0.00000 -0.00001 -0.00001 3.13924 D4 0.00066 0.00000 0.00000 0.00001 0.00001 0.00067 D5 0.00156 0.00000 0.00000 0.00012 0.00012 0.00168 D6 3.14048 0.00000 0.00000 0.00013 0.00013 3.14060 D7 -3.13793 0.00000 0.00000 0.00012 0.00012 -3.13781 D8 0.00098 0.00000 0.00000 0.00013 0.00013 0.00111 D9 0.00061 -0.00001 0.00000 -0.00020 -0.00020 0.00041 D10 3.12271 -0.00001 0.00000 -0.00039 -0.00039 3.12232 D11 3.13920 -0.00001 0.00000 -0.00022 -0.00022 3.13897 D12 -0.02189 -0.00001 0.00000 -0.00041 -0.00041 -0.02230 D13 -0.00229 0.00001 0.00000 0.00030 0.00030 -0.00198 D14 -3.11411 0.00001 0.00000 0.00018 0.00018 -3.11393 D15 -3.12335 0.00001 0.00000 0.00050 0.00050 -3.12285 D16 0.04801 0.00001 0.00000 0.00037 0.00037 0.04839 D17 -1.42578 0.00000 0.00000 -0.00004 -0.00004 -1.42582 D18 0.61575 0.00001 0.00000 0.00005 0.00005 0.61580 D19 2.75846 0.00000 0.00000 -0.00002 -0.00002 2.75844 D20 1.69555 0.00000 0.00000 -0.00023 -0.00023 1.69531 D21 -2.54611 0.00000 0.00000 -0.00015 -0.00015 -2.54626 D22 -0.40341 0.00000 0.00000 -0.00021 -0.00021 -0.40362 D23 0.00366 0.00000 0.00000 -0.00020 -0.00020 0.00346 D24 -3.13572 0.00000 0.00000 -0.00018 -0.00018 -3.13590 D25 3.11755 0.00000 0.00000 -0.00008 -0.00008 3.11747 D26 -0.02183 0.00000 0.00000 -0.00006 -0.00006 -0.02189 D27 -0.23523 0.00000 0.00000 -0.00015 -0.00015 -0.23539 D28 1.89685 0.00000 0.00000 -0.00024 -0.00024 1.89661 D29 -2.25540 0.00000 0.00000 -0.00017 -0.00017 -2.25557 D30 2.93535 0.00000 0.00000 -0.00028 -0.00028 2.93507 D31 -1.21575 -0.00001 0.00000 -0.00037 -0.00037 -1.21611 D32 0.91519 0.00000 0.00000 -0.00029 -0.00029 0.91489 D33 -0.00329 0.00000 0.00000 -0.00001 -0.00001 -0.00331 D34 3.14098 0.00000 0.00000 -0.00002 -0.00002 3.14096 D35 3.13609 0.00000 0.00000 -0.00003 -0.00003 3.13606 D36 -0.00282 0.00000 0.00000 -0.00004 -0.00004 -0.00286 D37 0.84880 -0.00001 0.00000 -0.00015 -0.00015 0.84865 D38 -1.30826 0.00000 0.00000 -0.00005 -0.00005 -1.30831 D39 2.96406 -0.00001 0.00000 -0.00015 -0.00015 2.96391 D40 -1.06539 0.00001 0.00000 0.00025 0.00025 -1.06514 D41 0.88350 0.00001 0.00000 0.00025 0.00025 0.88375 D42 0.79613 0.00000 0.00000 -0.00005 -0.00005 0.79608 D43 -1.18405 0.00000 0.00000 -0.00005 -0.00005 -1.18411 D44 -1.32444 0.00000 0.00000 0.00001 0.00001 -1.32444 D45 2.97856 0.00000 0.00000 0.00000 0.00000 2.97856 D46 2.96093 0.00000 0.00000 -0.00003 -0.00003 2.96091 D47 0.98075 0.00000 0.00000 -0.00003 -0.00003 0.98073 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000989 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-3.588833D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,15) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,12) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4271 -DE/DX = 0.0 ! ! R14 R(11,18) 1.6875 -DE/DX = -0.0001 ! ! R15 R(12,13) 1.1119 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(15,16) 1.1096 -DE/DX = 0.0 ! ! R18 R(15,17) 1.1082 -DE/DX = 0.0 ! ! R19 R(15,18) 1.8229 -DE/DX = 0.0 ! ! R20 R(18,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9025 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0657 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0317 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8195 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.5521 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6282 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2007 -DE/DX = 0.0 ! ! A8 A(2,3,15) 117.8573 -DE/DX = 0.0 ! ! A9 A(4,3,15) 122.9319 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5317 -DE/DX = 0.0 ! ! A11 A(3,4,12) 123.7557 -DE/DX = 0.0 ! ! A12 A(5,4,12) 116.692 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8296 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.669 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5013 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7157 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.1256 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1585 -DE/DX = 0.0 ! ! A19 A(12,11,18) 117.7753 -DE/DX = 0.0 ! ! A20 A(4,12,11) 114.6729 -DE/DX = 0.0 ! ! A21 A(4,12,13) 110.5174 -DE/DX = 0.0 ! ! A22 A(4,12,14) 111.8331 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.8601 -DE/DX = 0.0 ! ! A24 A(11,12,14) 102.1914 -DE/DX = 0.0 ! ! A25 A(13,12,14) 109.3634 -DE/DX = 0.0 ! ! A26 A(3,15,16) 109.6394 -DE/DX = 0.0 ! ! A27 A(3,15,17) 110.9395 -DE/DX = 0.0 ! ! A28 A(3,15,18) 113.6958 -DE/DX = 0.0 ! ! A29 A(16,15,17) 106.1904 -DE/DX = 0.0 ! ! A30 A(16,15,18) 107.4299 -DE/DX = 0.0 ! ! A31 A(17,15,18) 108.6177 -DE/DX = 0.0 ! ! A32 A(11,18,15) 97.1989 -DE/DX = 0.0 ! ! A33 A(11,18,19) 109.7901 -DE/DX = 0.0 ! ! A34 A(15,18,19) 107.5891 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0136 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.8415 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.866 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.038 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0895 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.936 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7901 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0564 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0349 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) 178.9182 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.8627 -DE/DX = 0.0 ! ! D12 D(8,2,3,15) -1.254 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.131 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) -178.4252 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) -178.9547 -DE/DX = 0.0 ! ! D16 D(15,3,4,12) 2.7511 -DE/DX = 0.0 ! ! D17 D(2,3,15,16) -81.691 -DE/DX = 0.0 ! ! D18 D(2,3,15,17) 35.2799 -DE/DX = 0.0 ! ! D19 D(2,3,15,18) 158.0479 -DE/DX = 0.0 ! ! D20 D(4,3,15,16) 97.1476 -DE/DX = 0.0 ! ! D21 D(4,3,15,17) -145.8814 -DE/DX = 0.0 ! ! D22 D(4,3,15,18) -23.1134 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.2098 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.6635 -DE/DX = 0.0 ! ! D25 D(12,4,5,6) 178.6225 -DE/DX = 0.0 ! ! D26 D(12,4,5,9) -1.2508 -DE/DX = 0.0 ! ! D27 D(3,4,12,11) -13.4779 -DE/DX = 0.0 ! ! D28 D(3,4,12,13) 108.6817 -DE/DX = 0.0 ! ! D29 D(3,4,12,14) -129.2248 -DE/DX = 0.0 ! ! D30 D(5,4,12,11) 168.1833 -DE/DX = 0.0 ! ! D31 D(5,4,12,13) -69.6572 -DE/DX = 0.0 ! ! D32 D(5,4,12,14) 52.4363 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1886 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.9649 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.6849 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1616 -DE/DX = 0.0 ! ! D37 D(18,11,12,4) 48.6329 -DE/DX = 0.0 ! ! D38 D(18,11,12,13) -74.9577 -DE/DX = 0.0 ! ! D39 D(18,11,12,14) 169.8283 -DE/DX = 0.0 ! ! D40 D(12,11,18,15) -61.0426 -DE/DX = 0.0 ! ! D41 D(12,11,18,19) 50.6211 -DE/DX = 0.0 ! ! D42 D(3,15,18,11) 45.6148 -DE/DX = 0.0 ! ! D43 D(3,15,18,19) -67.8411 -DE/DX = 0.0 ! ! D44 D(16,15,18,11) -75.885 -DE/DX = 0.0 ! ! D45 D(16,15,18,19) 170.659 -DE/DX = 0.0 ! ! D46 D(17,15,18,11) 169.6491 -DE/DX = 0.0 ! ! D47 D(17,15,18,19) 56.1931 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958303 -0.860107 0.128765 2 6 0 1.719097 -1.443547 -0.127041 3 6 0 0.559207 -0.652495 -0.243939 4 6 0 0.662693 0.741122 -0.100091 5 6 0 1.917717 1.319827 0.159965 6 6 0 3.059492 0.528741 0.272268 7 1 0 3.846484 -1.483390 0.218914 8 1 0 1.646527 -2.524573 -0.235061 9 1 0 1.999672 2.400223 0.277427 10 1 0 4.025360 0.988158 0.473146 11 8 0 -1.707376 1.098138 -0.692644 12 6 0 -0.512610 1.678853 -0.171148 13 1 0 -0.744547 2.090027 0.835609 14 1 0 -0.330811 2.516435 -0.878234 15 6 0 -0.727482 -1.342920 -0.542613 16 1 0 -0.801140 -1.539376 -1.632194 17 1 0 -0.770151 -2.332945 -0.046555 18 16 0 -2.201756 -0.385891 -0.059458 19 8 0 -2.225349 -0.317783 1.402803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393367 0.000000 3 C 2.436734 1.408820 0.000000 4 C 2.808226 2.426828 1.404838 0.000000 5 C 2.415762 2.785329 2.428733 1.406277 0.000000 6 C 1.399904 2.417856 2.813043 2.434831 1.393585 7 H 1.088795 2.155701 3.422106 3.897017 3.403181 8 H 2.150249 1.088831 2.164953 3.413343 3.874145 9 H 3.401592 3.875163 3.415531 2.163943 1.089848 10 H 2.161780 3.404741 3.901304 3.420111 2.156443 11 O 5.126207 4.303578 2.898871 2.468969 3.730601 12 C 4.310859 3.838208 2.566958 1.505233 2.478916 13 H 4.786859 4.413885 3.222829 2.162268 2.852605 14 H 4.820099 4.521932 3.352101 2.178140 2.750565 15 C 3.777416 2.483662 1.490457 2.543942 3.818496 16 H 4.206637 2.937050 2.136435 3.113008 4.333481 17 H 4.012650 2.644591 2.151759 3.392019 4.539827 18 S 5.185221 4.061563 2.779933 3.078454 4.464043 19 O 5.365402 4.377947 3.252314 3.423559 4.625085 6 7 8 9 10 6 C 0.000000 7 H 2.161221 0.000000 8 H 3.402437 2.475877 0.000000 9 H 2.150742 4.300766 4.963967 0.000000 10 H 1.088263 2.491020 4.301126 2.477023 0.000000 11 O 4.896764 6.191978 4.958032 4.047057 5.851105 12 C 3.778795 5.399410 4.725965 2.652010 4.635229 13 H 4.150383 5.850401 5.306421 2.817539 4.908921 14 H 4.094965 5.886606 5.453008 2.603883 4.810206 15 C 4.302129 4.639054 2.669609 4.703292 5.390287 16 H 4.775831 5.003014 2.985577 5.197272 5.840889 17 H 4.791353 4.701652 2.431581 5.493611 5.856342 18 S 5.350451 6.153308 4.406141 5.052516 6.399113 19 O 5.470307 6.295029 4.748046 5.148284 6.452992 11 12 13 14 15 11 O 0.000000 12 C 1.427114 0.000000 13 H 2.060689 1.111944 0.000000 14 H 1.985180 1.111110 1.813907 0.000000 15 C 2.634666 3.052092 3.699312 3.894176 0.000000 16 H 2.942872 3.546111 4.389285 4.152020 1.109598 17 H 3.614990 4.021986 4.510161 4.939757 1.108171 18 S 1.687506 2.669992 3.009115 3.548848 1.822862 19 O 2.581478 3.065510 2.883060 4.101853 2.660668 16 17 18 19 16 H 0.000000 17 H 1.773404 0.000000 18 S 2.401198 2.416750 0.000000 19 O 3.568174 2.877346 1.464036 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958303 -0.860107 0.128765 2 6 0 1.719097 -1.443547 -0.127041 3 6 0 0.559207 -0.652495 -0.243939 4 6 0 0.662693 0.741122 -0.100091 5 6 0 1.917717 1.319827 0.159965 6 6 0 3.059492 0.528741 0.272268 7 1 0 3.846484 -1.483390 0.218914 8 1 0 1.646527 -2.524573 -0.235061 9 1 0 1.999672 2.400223 0.277427 10 1 0 4.025360 0.988158 0.473146 11 8 0 -1.707376 1.098138 -0.692644 12 6 0 -0.512610 1.678853 -0.171148 13 1 0 -0.744547 2.090027 0.835609 14 1 0 -0.330811 2.516435 -0.878234 15 6 0 -0.727482 -1.342920 -0.542613 16 1 0 -0.801140 -1.539376 -1.632194 17 1 0 -0.770151 -2.332945 -0.046555 18 16 0 -2.201756 -0.385891 -0.059458 19 8 0 -2.225349 -0.317783 1.402803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489609 0.7369096 0.6156131 1|1| IMPERIAL COLLEGE-CHWS-125|FOpt|RPM6|ZDO|C8H8O2S1|YTL14|08-Mar-201 7|0||# opt pm6 geom=connectivity integral=grid=ultrafine||Title Card R equired||0,1|C,2.958303,-0.860107,0.128765|C,1.719097,-1.443547,-0.127 041|C,0.559207,-0.652495,-0.243939|C,0.662693,0.741122,-0.100091|C,1.9 17717,1.319827,0.159965|C,3.059492,0.528741,0.272268|H,3.846484,-1.483 39,0.218914|H,1.646527,-2.524573,-0.235061|H,1.999672,2.400223,0.27742 7|H,4.02536,0.988158,0.473146|O,-1.707376,1.098138,-0.692644|C,-0.5126 1,1.678853,-0.171148|H,-0.744547,2.090027,0.835609|H,-0.330811,2.51643 5,-0.878234|C,-0.727482,-1.34292,-0.542613|H,-0.80114,-1.539376,-1.632 194|H,-0.770151,-2.332945,-0.046555|S,-2.201756,-0.385891,-0.059458|O, -2.225349,-0.317783,1.402803||Version=EM64W-G09RevD.01|State=1-A|HF=-0 .0780082|RMSD=6.418e-009|RMSF=2.519e-005|Dipole=0.5675213,-0.3649461,- 1.0481276|PG=C01 [X(C8H8O2S1)]||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 13:56:03 2017.