Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7680. 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 12-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_Chele_OPT _PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -0.93348 1.4413 0.18566 C 0.51696 0.83974 0.23809 C 0.41329 -0.55375 0.09416 C -0.87336 -1.24386 -0.20532 H 1.85421 2.4988 0.61498 H -0.75179 2.27889 -0.52138 C 1.77221 1.41839 0.4978 C 1.57311 -1.34507 0.21141 H -0.91642 -2.23421 0.29001 C 2.81231 -0.76181 0.46707 C 2.91378 0.62719 0.61009 H 1.50013 -2.42611 0.10379 H 3.70047 -1.3851 0.55755 H 3.87986 1.08633 0.81057 S -2.07241 0.04944 0.26028 H -1.16491 1.85218 1.19263 H -0.94674 -1.43936 -1.29507 O -3.151 -0.44525 0.88281 O -2.144 0.75965 1.44133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5711 estimate D2E/DX2 ! ! R2 R(1,6) 1.1111 estimate D2E/DX2 ! ! R3 R(1,15) 1.8 estimate D2E/DX2 ! ! R4 R(1,16) 1.1119 estimate D2E/DX2 ! ! R5 R(2,3) 1.4047 estimate D2E/DX2 ! ! R6 R(2,7) 1.4064 estimate D2E/DX2 ! ! R7 R(3,4) 1.4904 estimate D2E/DX2 ! ! R8 R(3,8) 1.4089 estimate D2E/DX2 ! ! R9 R(4,9) 1.1082 estimate D2E/DX2 ! ! R10 R(4,15) 1.824 estimate D2E/DX2 ! ! R11 R(4,17) 1.1096 estimate D2E/DX2 ! ! R12 R(5,7) 1.0898 estimate D2E/DX2 ! ! R13 R(7,11) 1.3935 estimate D2E/DX2 ! ! R14 R(8,10) 1.3933 estimate D2E/DX2 ! ! R15 R(8,12) 1.0888 estimate D2E/DX2 ! ! R16 R(10,11) 1.4 estimate D2E/DX2 ! ! R17 R(10,13) 1.0888 estimate D2E/DX2 ! ! R18 R(11,14) 1.0883 estimate D2E/DX2 ! ! R19 R(15,18) 1.34 estimate D2E/DX2 ! ! R20 R(15,19) 1.38 estimate D2E/DX2 ! ! A1 A(2,1,6) 99.1435 estimate D2E/DX2 ! ! A2 A(2,1,15) 106.6598 estimate D2E/DX2 ! ! A3 A(2,1,16) 107.6626 estimate D2E/DX2 ! ! A4 A(6,1,15) 135.4617 estimate D2E/DX2 ! ! A5 A(6,1,16) 109.3755 estimate D2E/DX2 ! ! A6 A(15,1,16) 96.6901 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.955 estimate D2E/DX2 ! ! A8 A(1,2,7) 132.2686 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.534 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.93 estimate D2E/DX2 ! ! A11 A(2,3,8) 119.2003 estimate D2E/DX2 ! ! A12 A(4,3,8) 117.8594 estimate D2E/DX2 ! ! A13 A(3,4,9) 110.9485 estimate D2E/DX2 ! ! A14 A(3,4,15) 100.8297 estimate D2E/DX2 ! ! A15 A(3,4,17) 109.6341 estimate D2E/DX2 ! ! A16 A(9,4,15) 119.6047 estimate D2E/DX2 ! ! A17 A(9,4,17) 106.1989 estimate D2E/DX2 ! ! A18 A(15,4,17) 109.3996 estimate D2E/DX2 ! ! A19 A(2,7,5) 119.6625 estimate D2E/DX2 ! ! A20 A(2,7,11) 120.827 estimate D2E/DX2 ! ! A21 A(5,7,11) 119.5103 estimate D2E/DX2 ! ! A22 A(3,8,10) 120.8184 estimate D2E/DX2 ! ! A23 A(3,8,12) 119.6181 estimate D2E/DX2 ! ! A24 A(10,8,12) 119.5632 estimate D2E/DX2 ! ! A25 A(8,10,11) 119.9033 estimate D2E/DX2 ! ! A26 A(8,10,13) 120.0748 estimate D2E/DX2 ! ! A27 A(11,10,13) 120.0218 estimate D2E/DX2 ! ! A28 A(7,11,10) 119.7167 estimate D2E/DX2 ! ! A29 A(7,11,14) 120.1679 estimate D2E/DX2 ! ! A30 A(10,11,14) 120.1153 estimate D2E/DX2 ! ! A31 A(1,15,4) 96.9927 estimate D2E/DX2 ! ! A32 A(1,15,18) 144.4911 estimate D2E/DX2 ! ! A33 A(1,15,19) 70.7525 estimate D2E/DX2 ! ! A34 A(4,15,18) 112.7026 estimate D2E/DX2 ! ! A35 A(4,15,19) 128.1308 estimate D2E/DX2 ! ! A36 A(18,15,19) 75.5607 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -133.4323 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 52.4269 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 9.8654 estimate D2E/DX2 ! ! D4 D(15,1,2,7) -164.2753 estimate D2E/DX2 ! ! D5 D(16,1,2,3) 112.7452 estimate D2E/DX2 ! ! D6 D(16,1,2,7) -61.3956 estimate D2E/DX2 ! ! D7 D(2,1,15,4) -17.9276 estimate D2E/DX2 ! ! D8 D(2,1,15,18) 129.3559 estimate D2E/DX2 ! ! D9 D(2,1,15,19) 110.1036 estimate D2E/DX2 ! ! D10 D(6,1,15,4) 104.7969 estimate D2E/DX2 ! ! D11 D(6,1,15,18) -107.9196 estimate D2E/DX2 ! ! D12 D(6,1,15,19) -127.1719 estimate D2E/DX2 ! ! D13 D(16,1,15,4) -128.6584 estimate D2E/DX2 ! ! D14 D(16,1,15,18) 18.625 estimate D2E/DX2 ! ! D15 D(16,1,15,19) -0.6272 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 6.0814 estimate D2E/DX2 ! ! D17 D(1,2,3,8) -175.112 estimate D2E/DX2 ! ! D18 D(7,2,3,4) -178.8995 estimate D2E/DX2 ! ! D19 D(7,2,3,8) -0.0929 estimate D2E/DX2 ! ! D20 D(1,2,7,5) -6.0924 estimate D2E/DX2 ! ! D21 D(1,2,7,11) 173.7792 estimate D2E/DX2 ! ! D22 D(3,2,7,5) -179.6839 estimate D2E/DX2 ! ! D23 D(3,2,7,11) 0.1877 estimate D2E/DX2 ! ! D24 D(2,3,4,9) -145.9222 estimate D2E/DX2 ! ! D25 D(2,3,4,15) -18.2021 estimate D2E/DX2 ! ! D26 D(2,3,4,17) 97.0942 estimate D2E/DX2 ! ! D27 D(8,3,4,9) 35.2561 estimate D2E/DX2 ! ! D28 D(8,3,4,15) 162.9762 estimate D2E/DX2 ! ! D29 D(8,3,4,17) -81.7275 estimate D2E/DX2 ! ! D30 D(2,3,8,10) 0.0081 estimate D2E/DX2 ! ! D31 D(2,3,8,12) 179.8319 estimate D2E/DX2 ! ! D32 D(4,3,8,10) 178.8751 estimate D2E/DX2 ! ! D33 D(4,3,8,12) -1.3012 estimate D2E/DX2 ! ! D34 D(3,4,15,1) 19.5289 estimate D2E/DX2 ! ! D35 D(3,4,15,18) -140.5763 estimate D2E/DX2 ! ! D36 D(3,4,15,19) -51.4485 estimate D2E/DX2 ! ! D37 D(9,4,15,1) 141.3561 estimate D2E/DX2 ! ! D38 D(9,4,15,18) -18.7491 estimate D2E/DX2 ! ! D39 D(9,4,15,19) 70.3787 estimate D2E/DX2 ! ! D40 D(17,4,15,1) -95.9426 estimate D2E/DX2 ! ! D41 D(17,4,15,18) 103.9522 estimate D2E/DX2 ! ! D42 D(17,4,15,19) -166.92 estimate D2E/DX2 ! ! D43 D(2,7,11,10) -0.1946 estimate D2E/DX2 ! ! D44 D(2,7,11,14) 179.9582 estimate D2E/DX2 ! ! D45 D(5,7,11,10) 179.6771 estimate D2E/DX2 ! ! D46 D(5,7,11,14) -0.17 estimate D2E/DX2 ! ! D47 D(3,8,10,11) -0.0148 estimate D2E/DX2 ! ! D48 D(3,8,10,13) 179.8641 estimate D2E/DX2 ! ! D49 D(12,8,10,11) -179.8386 estimate D2E/DX2 ! ! D50 D(12,8,10,13) 0.0403 estimate D2E/DX2 ! ! D51 D(8,10,11,7) 0.1072 estimate D2E/DX2 ! ! D52 D(8,10,11,14) 179.9545 estimate D2E/DX2 ! ! D53 D(13,10,11,7) -179.7718 estimate D2E/DX2 ! ! D54 D(13,10,11,14) 0.0754 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 -0.933484 1.441298 0.185660 2 6 0 0.516961 0.839740 0.238094 3 6 0 0.413291 -0.553754 0.094161 4 6 0 -0.873363 -1.243861 -0.205323 5 1 0 1.854206 2.498802 0.614982 6 1 0 -0.751788 2.278890 -0.521379 7 6 0 1.772212 1.418391 0.497804 8 6 0 1.573112 -1.345069 0.211409 9 1 0 -0.916423 -2.234209 0.290009 10 6 0 2.812314 -0.761815 0.467072 11 6 0 2.913783 0.627186 0.610093 12 1 0 1.500129 -2.426112 0.103790 13 1 0 3.700470 -1.385096 0.557550 14 1 0 3.879863 1.086330 0.810573 15 16 0 -2.072413 0.049439 0.260283 16 1 0 -1.164915 1.852183 1.192630 17 1 0 -0.946736 -1.439357 -1.295070 18 8 0 -3.150997 -0.445254 0.882806 19 8 0 -2.143999 0.759651 1.441331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571118 0.000000 3 C 2.408818 1.404738 0.000000 4 C 2.714141 2.543819 1.490442 0.000000 5 H 3.012282 2.163968 3.415492 4.703197 0.000000 6 H 1.111071 2.063414 3.124127 3.538990 2.851470 7 C 2.723738 1.406393 2.428775 3.818513 1.089836 8 C 3.748003 2.426841 1.408940 2.483777 3.875207 9 H 3.677028 3.392115 2.151842 1.108150 5.493941 10 C 4.354756 2.808212 2.436732 3.777393 3.401687 11 C 3.955298 2.434814 2.813053 4.302115 2.150738 12 H 4.570124 3.413275 2.164956 2.669594 4.964017 13 H 5.440619 3.897009 3.422193 4.639167 4.300774 14 H 4.866706 3.420183 3.901313 5.390268 2.477220 15 S 1.800000 2.707383 2.563232 1.824043 4.641500 16 H 1.111924 2.182861 3.079919 3.409511 3.141159 17 H 3.238967 3.112440 2.136335 1.109572 5.196409 18 O 2.993736 3.939642 3.652106 2.647530 5.813024 19 O 1.872619 2.921455 3.174843 2.887913 4.437695 6 7 8 9 10 6 H 0.000000 7 C 2.854780 0.000000 8 C 4.367518 2.785386 0.000000 9 H 4.588411 4.540201 2.644718 0.000000 10 C 4.788083 2.415793 1.393259 4.012826 0.000000 11 C 4.176693 1.393484 2.417879 4.791713 1.400027 12 H 5.253476 3.874207 1.088835 2.431302 2.150276 13 H 5.866130 3.403129 2.155706 4.701943 1.088801 14 H 4.964724 2.156451 3.404673 5.856733 2.161780 15 S 2.706566 4.087980 3.903446 2.559735 4.955951 16 H 1.813995 3.049208 4.322268 4.192263 4.814329 17 H 3.802889 4.332874 2.937346 1.773467 4.206503 18 O 3.892159 5.278199 4.855682 2.923198 5.986161 19 O 2.845799 4.081775 4.445162 3.434484 5.275327 11 12 13 14 15 11 C 0.000000 12 H 3.402556 0.000000 13 H 2.161230 2.476108 0.000000 14 H 1.088263 4.301154 2.490813 0.000000 15 S 5.031730 4.349241 5.955874 6.066922 0.000000 16 H 4.298341 5.156727 5.878373 5.116862 2.223221 17 H 4.775338 2.986242 5.003166 5.840281 2.429564 18 O 6.164905 5.115040 6.923272 7.196107 1.340000 19 O 5.127344 5.021730 6.287991 6.065599 1.380000 16 17 18 19 16 H 0.000000 17 H 4.131644 0.000000 18 O 3.052660 3.254251 0.000000 19 O 1.487980 3.709038 1.666671 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 -0.719535 -1.298351 0.497228 2 6 0 0.733812 -0.740542 0.284999 3 6 0 0.651095 0.658541 0.190065 4 6 0 -0.614554 1.412541 0.415969 5 1 0 2.036446 -2.463100 0.148267 6 1 0 -0.517546 -2.004830 1.330634 7 6 0 1.970931 -1.377366 0.080220 8 6 0 1.813417 1.397230 -0.107355 9 1 0 -0.667602 2.303458 -0.240878 10 6 0 3.034621 0.756853 -0.306728 11 6 0 3.115225 -0.637609 -0.211586 12 1 0 1.756514 2.481782 -0.185272 13 1 0 3.924848 1.339454 -0.538156 14 1 0 4.067178 -1.141420 -0.367398 15 16 0 -1.845662 0.079813 0.227970 16 1 0 -0.997009 -1.872264 -0.413820 17 1 0 -0.640460 1.793950 1.457606 18 8 0 -2.943858 0.478973 -0.427955 19 8 0 -1.973872 -0.821700 -0.808966 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6855603 0.7074613 0.5969744 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 345.8855220431 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) = 0.256155693056 A.U. after 23 cycles NFock= 22 Conv=0.69D-08 -V/T= 1.0074 ********************************************************************** 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 -- -1.30226 -1.11689 -1.07232 -1.01814 -0.96566 Alpha occ. eigenvalues -- -0.89368 -0.86985 -0.78057 -0.74305 -0.72420 Alpha occ. eigenvalues -- -0.64189 -0.62298 -0.59707 -0.57987 -0.56863 Alpha occ. eigenvalues -- -0.54735 -0.52813 -0.52394 -0.50391 -0.49208 Alpha occ. eigenvalues -- -0.47817 -0.46389 -0.44130 -0.42794 -0.40166 Alpha occ. eigenvalues -- -0.38741 -0.36254 -0.34991 -0.28096 Alpha virt. eigenvalues -- -0.02006 0.00277 0.00437 0.07204 0.08757 Alpha virt. eigenvalues -- 0.11088 0.12225 0.13374 0.15247 0.16051 Alpha virt. eigenvalues -- 0.16776 0.17339 0.17628 0.18149 0.18503 Alpha virt. eigenvalues -- 0.19383 0.19976 0.20746 0.21518 0.21921 Alpha virt. eigenvalues -- 0.22037 0.22358 0.23500 0.36229 0.36965 Alpha virt. eigenvalues -- 0.37699 0.40002 0.41351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.652738 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.965508 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.992060 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.724441 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.844946 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.799109 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 S 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 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.175869 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.166338 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.790258 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151638 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.130427 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850540 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 S 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 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.851309 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851025 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.005757 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.719525 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.810404 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.735242 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.782866 Mulliken charges: 1 1 C -0.652738 2 C 0.034492 3 C 0.007940 4 C -0.724441 5 H 0.155054 6 H 0.200891 7 C -0.175869 8 C -0.166338 9 H 0.209742 10 C -0.151638 11 C -0.130427 12 H 0.149460 13 H 0.148691 14 H 0.148975 15 S 1.994243 16 H 0.280475 17 H 0.189596 18 O -0.735242 19 O -0.782866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.171372 2 C 0.034492 3 C 0.007940 4 C -0.325103 7 C -0.020815 8 C -0.016878 10 C -0.002947 11 C 0.018548 15 S 1.994243 18 O -0.735242 19 O -0.782866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4217 Y= 1.0278 Z= 4.9175 Tot= 6.0784 N-N= 3.458855220431D+02 E-N=-6.192418749391D+02 KE=-3.464433893051D+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 0.128109328 0.039902598 -0.070738973 2 6 -0.040107811 -0.008643114 0.005391817 3 6 0.023310191 -0.021025420 -0.003498951 4 6 0.006018659 0.014161110 -0.003849636 5 1 -0.001222106 -0.000068287 0.000243761 6 1 -0.026508293 -0.009083520 -0.002108782 7 6 -0.017354033 0.009337360 -0.002249731 8 6 0.000886162 -0.000402996 0.000001805 9 1 -0.007952781 0.006365682 0.000369950 10 6 0.000630634 -0.000410897 0.000139284 11 6 -0.001871023 -0.001189390 -0.001555804 12 1 0.000053117 -0.000237770 0.000029370 13 1 -0.000059606 0.000075041 0.000103675 14 1 -0.000123140 0.000322470 0.000081133 15 16 0.104727623 -0.044531500 -0.174140885 16 1 0.027640767 0.055252330 0.014923286 17 1 -0.001861520 -0.002631927 0.003643073 18 8 -0.229704485 -0.183448187 -0.022136547 19 8 0.035388317 0.146256416 0.255352154 ------------------------------------------------------------------- Cartesian Forces: Max 0.255352154 RMS 0.066142068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.291973105 RMS 0.044668142 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00392 0.00971 0.01131 0.01421 0.01595 Eigenvalues --- 0.02054 0.02068 0.02084 0.02126 0.02127 Eigenvalues --- 0.02149 0.02508 0.03967 0.05169 0.05752 Eigenvalues --- 0.05954 0.07785 0.08461 0.08913 0.09828 Eigenvalues --- 0.11465 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19359 0.22000 0.22503 0.23113 0.23369 Eigenvalues --- 0.24231 0.24543 0.25667 0.25787 0.32397 Eigenvalues --- 0.32466 0.32487 0.32645 0.32797 0.34832 Eigenvalues --- 0.34948 0.34952 0.35014 0.39748 0.41142 Eigenvalues --- 0.44014 0.45038 0.45827 0.46522 1.35448 Eigenvalues --- 1.68184 RFO step: Lambda=-2.55869189D-01 EMin= 3.91838861D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.04848503 RMS(Int)= 0.00271504 Iteration 2 RMS(Cart)= 0.00261396 RMS(Int)= 0.00077188 Iteration 3 RMS(Cart)= 0.00001190 RMS(Int)= 0.00077180 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00077180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96898 -0.03608 0.00000 -0.03761 -0.03814 2.93085 R2 2.09962 -0.00984 0.00000 -0.00890 -0.00890 2.09072 R3 3.40151 0.11729 0.00000 0.12023 0.12075 3.52226 R4 2.10123 0.02818 0.00000 0.02552 0.02552 2.12675 R5 2.65457 0.00235 0.00000 0.00098 0.00035 2.65492 R6 2.65770 -0.01538 0.00000 -0.01184 -0.01186 2.64584 R7 2.81653 -0.00320 0.00000 -0.00232 -0.00228 2.81425 R8 2.66251 -0.00119 0.00000 -0.00079 -0.00075 2.66176 R9 2.09410 -0.00521 0.00000 -0.00469 -0.00469 2.08941 R10 3.44694 0.00255 0.00000 0.00238 0.00276 3.44970 R11 2.09679 -0.00299 0.00000 -0.00270 -0.00270 2.09409 R12 2.05949 -0.00013 0.00000 -0.00012 -0.00012 2.05937 R13 2.63330 0.00176 0.00000 0.00118 0.00114 2.63444 R14 2.63288 0.00028 0.00000 0.00052 0.00054 2.63342 R15 2.05760 0.00023 0.00000 0.00020 0.00020 2.05780 R16 2.64567 0.00290 0.00000 0.00236 0.00234 2.64801 R17 2.05753 -0.00008 0.00000 -0.00007 -0.00007 2.05746 R18 2.05652 0.00004 0.00000 0.00004 0.00004 2.05655 R19 2.53223 0.24233 0.00000 0.06567 0.06567 2.59791 R20 2.60782 0.29197 0.00000 0.09521 0.09521 2.70303 A1 1.73038 0.02721 0.00000 0.03096 0.02990 1.76028 A2 1.86156 -0.01071 0.00000 -0.00969 -0.00906 1.85250 A3 1.87907 -0.01933 0.00000 -0.02323 -0.02263 1.85643 A4 2.36425 -0.02518 0.00000 -0.03732 -0.03719 2.32706 A5 1.90896 -0.01954 0.00000 -0.02823 -0.02767 1.88130 A6 1.68756 0.04178 0.00000 0.06145 0.06152 1.74908 A7 1.88417 0.02964 0.00000 0.02892 0.02839 1.91256 A8 2.30852 -0.03161 0.00000 -0.03094 -0.03067 2.27785 A9 2.08626 0.00240 0.00000 0.00289 0.00314 2.08940 A10 2.14553 -0.02132 0.00000 -0.02209 -0.02199 2.12355 A11 2.08044 0.00388 0.00000 0.00373 0.00364 2.08408 A12 2.05703 0.01724 0.00000 0.01806 0.01792 2.07496 A13 1.93642 0.00859 0.00000 0.01284 0.01219 1.94861 A14 1.75981 0.03011 0.00000 0.03048 0.03107 1.79088 A15 1.91348 -0.02346 0.00000 -0.02330 -0.02270 1.89078 A16 2.08750 -0.02543 0.00000 -0.02848 -0.02870 2.05880 A17 1.85352 0.00454 0.00000 0.00237 0.00240 1.85592 A18 1.90938 0.00427 0.00000 0.00507 0.00494 1.91432 A19 2.08850 0.00010 0.00000 0.00033 0.00037 2.08888 A20 2.10883 -0.00260 0.00000 -0.00368 -0.00377 2.10506 A21 2.08585 0.00250 0.00000 0.00335 0.00339 2.08924 A22 2.10868 -0.00581 0.00000 -0.00594 -0.00591 2.10276 A23 2.08773 0.00298 0.00000 0.00306 0.00305 2.09078 A24 2.08677 0.00284 0.00000 0.00289 0.00287 2.08964 A25 2.09271 -0.00068 0.00000 -0.00009 -0.00012 2.09259 A26 2.09570 0.00038 0.00000 0.00010 0.00012 2.09582 A27 2.09478 0.00030 0.00000 -0.00001 0.00000 2.09478 A28 2.08945 0.00281 0.00000 0.00311 0.00302 2.09247 A29 2.09733 -0.00176 0.00000 -0.00200 -0.00196 2.09536 A30 2.09641 -0.00105 0.00000 -0.00110 -0.00106 2.09535 A31 1.69284 -0.03243 0.00000 -0.03547 -0.03628 1.65657 A32 2.52185 0.12831 0.00000 0.15111 0.15285 2.67470 A33 1.23486 0.02991 0.00000 0.03846 0.03804 1.27290 A34 1.96703 -0.07340 0.00000 -0.07851 -0.08218 1.88485 A35 2.23630 -0.02958 0.00000 -0.03542 -0.03534 2.20097 A36 1.31878 0.09688 0.00000 0.11710 0.11741 1.43619 D1 -2.32883 0.01493 0.00000 0.02815 0.02848 -2.30035 D2 0.91502 0.00865 0.00000 0.01659 0.01676 0.93178 D3 0.17218 -0.00400 0.00000 -0.00246 -0.00244 0.16975 D4 -2.86715 -0.01028 0.00000 -0.01402 -0.01416 -2.88130 D5 1.96778 0.03106 0.00000 0.05347 0.05386 2.02163 D6 -1.07155 0.02478 0.00000 0.04192 0.04214 -1.02942 D7 -0.31290 0.00000 0.00000 -0.00498 -0.00463 -0.31752 D8 2.25769 0.00145 0.00000 0.02781 0.02972 2.28741 D9 1.92167 -0.02377 0.00000 -0.03492 -0.03448 1.88719 D10 1.82905 0.00713 0.00000 -0.00212 -0.00227 1.82678 D11 -1.88355 0.00857 0.00000 0.03067 0.03208 -1.85148 D12 -2.21957 -0.01665 0.00000 -0.03206 -0.03212 -2.25169 D13 -2.24551 0.00803 0.00000 -0.00019 -0.00060 -2.24611 D14 0.32507 0.00948 0.00000 0.03260 0.03375 0.35882 D15 -0.01095 -0.01574 0.00000 -0.03012 -0.03045 -0.04139 D16 0.10614 0.00953 0.00000 0.01376 0.01305 0.11919 D17 -3.05628 -0.00153 0.00000 -0.00364 -0.00395 -3.06023 D18 -3.12238 0.01224 0.00000 0.02098 0.02075 -3.10164 D19 -0.00162 0.00118 0.00000 0.00358 0.00375 0.00213 D20 -0.10633 0.00528 0.00000 0.00882 0.00884 -0.09750 D21 3.03302 0.00453 0.00000 0.00715 0.00712 3.04014 D22 -3.13608 -0.00251 0.00000 -0.00470 -0.00477 -3.14084 D23 0.00328 -0.00326 0.00000 -0.00637 -0.00649 -0.00321 D24 -2.54682 -0.01303 0.00000 -0.01975 -0.01957 -2.56640 D25 -0.31769 -0.01986 0.00000 -0.02770 -0.02728 -0.34497 D26 1.69461 -0.00937 0.00000 -0.01606 -0.01573 1.67888 D27 0.61534 -0.00197 0.00000 -0.00241 -0.00251 0.61283 D28 2.84447 -0.00880 0.00000 -0.01036 -0.01022 2.83425 D29 -1.42641 0.00170 0.00000 0.00128 0.00133 -1.42508 D30 0.00014 0.00183 0.00000 0.00176 0.00167 0.00181 D31 3.13866 0.00279 0.00000 0.00383 0.00379 -3.14074 D32 3.12196 -0.00913 0.00000 -0.01523 -0.01532 3.10664 D33 -0.02271 -0.00816 0.00000 -0.01317 -0.01320 -0.03591 D34 0.34084 0.00960 0.00000 0.01600 0.01562 0.35646 D35 -2.45352 -0.06740 0.00000 -0.09100 -0.08722 -2.54074 D36 -0.89795 -0.00727 0.00000 -0.01024 -0.00969 -0.90764 D37 2.46713 0.02967 0.00000 0.04007 0.03856 2.50569 D38 -0.32723 -0.04733 0.00000 -0.06693 -0.06428 -0.39151 D39 1.22834 0.01280 0.00000 0.01383 0.01325 1.24159 D40 -1.67451 0.01992 0.00000 0.02564 0.02416 -1.65036 D41 1.81431 -0.05709 0.00000 -0.08136 -0.07868 1.73562 D42 -2.91330 0.00304 0.00000 -0.00060 -0.00116 -2.91446 D43 -0.00340 0.00231 0.00000 0.00372 0.00374 0.00034 D44 3.14086 0.00117 0.00000 0.00221 0.00225 -3.14007 D45 3.13596 0.00155 0.00000 0.00205 0.00202 3.13797 D46 -0.00297 0.00042 0.00000 0.00054 0.00053 -0.00244 D47 -0.00026 -0.00281 0.00000 -0.00443 -0.00443 -0.00469 D48 3.13922 -0.00056 0.00000 -0.00056 -0.00053 3.13869 D49 -3.13878 -0.00377 0.00000 -0.00650 -0.00655 3.13786 D50 0.00070 -0.00152 0.00000 -0.00263 -0.00265 -0.00194 D51 0.00187 0.00073 0.00000 0.00169 0.00174 0.00361 D52 3.14080 0.00186 0.00000 0.00320 0.00323 -3.13916 D53 -3.13761 -0.00151 0.00000 -0.00218 -0.00216 -3.13977 D54 0.00132 -0.00038 0.00000 -0.00067 -0.00067 0.00064 Item Value Threshold Converged? Maximum Force 0.291973 0.000450 NO RMS Force 0.044668 0.000300 NO Maximum Displacement 0.277759 0.001800 NO RMS Displacement 0.048731 0.001200 NO Predicted change in Energy=-1.150501D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896432 1.467727 0.190752 2 6 0 0.518653 0.834945 0.240999 3 6 0 0.415581 -0.560032 0.109757 4 6 0 -0.882109 -1.222653 -0.198081 5 1 0 1.847223 2.500821 0.585817 6 1 0 -0.734694 2.282119 -0.540440 7 6 0 1.767939 1.418770 0.483400 8 6 0 1.573661 -1.353200 0.226900 9 1 0 -0.955833 -2.216977 0.279818 10 6 0 2.812207 -0.763753 0.472911 11 6 0 2.910376 0.628319 0.599596 12 1 0 1.501086 -2.434974 0.125464 13 1 0 3.702781 -1.383276 0.564967 14 1 0 3.876677 1.091535 0.789470 15 16 0 -2.101923 0.048888 0.279105 16 1 0 -1.068926 1.939194 1.198003 17 1 0 -0.933505 -1.397592 -1.291122 18 8 0 -3.208463 -0.592238 0.783557 19 8 0 -2.162080 0.729759 1.535605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550937 0.000000 3 C 2.416556 1.404923 0.000000 4 C 2.718371 2.527575 1.489238 0.000000 5 H 2.958209 2.158504 3.412484 4.682735 0.000000 6 H 1.106362 2.067810 3.134280 3.524539 2.825346 7 C 2.680842 1.400116 2.425725 3.803194 1.089774 8 C 3.749706 2.429242 1.408541 2.495687 3.880352 9 H 3.686259 3.389667 2.157582 1.105668 5.496214 10 C 4.337410 2.805353 2.432530 3.782696 3.406080 11 C 3.919636 2.427267 2.806444 4.294803 2.153311 12 H 4.580767 3.416268 2.166559 2.693329 4.969286 13 H 5.424114 3.894114 3.419157 4.650726 4.304618 14 H 4.825200 3.412182 3.894723 5.383007 2.479163 15 S 1.863898 2.736193 2.595628 1.825505 4.658519 16 H 1.125429 2.157691 3.103896 3.461391 3.032181 17 H 3.226047 3.072520 2.117546 1.108145 5.143245 18 O 3.152833 4.027731 3.686290 2.602491 5.930099 19 O 1.988741 2.978825 3.215733 2.907904 4.484781 6 7 8 9 10 6 H 0.000000 7 C 2.838448 0.000000 8 C 4.374112 2.790583 0.000000 9 H 4.578602 4.547421 2.673434 0.000000 10 C 4.783798 2.419507 1.393545 4.043176 0.000000 11 C 4.161883 1.394087 2.419117 4.810981 1.401268 12 H 5.262424 3.879520 1.088941 2.471396 2.152380 13 H 5.860736 3.406131 2.156002 4.741207 1.088762 14 H 4.944784 2.155815 3.405451 5.878702 2.162266 15 S 2.743773 4.110249 3.934271 2.539226 4.984639 16 H 1.803190 2.971414 4.331993 4.257888 4.784859 17 H 3.760761 4.287030 2.931253 1.771933 4.188547 18 O 4.016769 5.375763 4.874181 2.822742 6.031119 19 O 2.959260 4.126369 4.472939 3.422760 5.301267 11 12 13 14 15 11 C 0.000000 12 H 3.405094 0.000000 13 H 2.162318 2.479252 0.000000 14 H 1.088282 4.303556 2.491049 0.000000 15 S 5.055848 4.378909 5.985599 6.090258 0.000000 16 H 4.232178 5.185427 5.848823 5.034324 2.341946 17 H 4.738624 3.001685 4.994038 5.801936 2.433746 18 O 6.242099 5.099864 6.959800 7.282468 1.374753 19 O 5.159091 5.042104 6.309013 6.095423 1.430384 16 17 18 19 16 H 0.000000 17 H 4.165120 0.000000 18 O 3.340289 3.182503 0.000000 19 O 1.664840 3.745051 1.846123 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 -0.651267 -1.350387 0.496608 2 6 0 0.757315 -0.737610 0.282581 3 6 0 0.652485 0.659734 0.181346 4 6 0 -0.634982 1.367025 0.426286 5 1 0 2.079302 -2.440119 0.168762 6 1 0 -0.455672 -2.030362 1.347145 7 6 0 1.998679 -1.356130 0.090816 8 6 0 1.800725 1.419804 -0.115007 9 1 0 -0.733243 2.266844 -0.208673 10 6 0 3.031242 0.795155 -0.308940 11 6 0 3.131343 -0.598551 -0.203505 12 1 0 1.726768 2.503343 -0.194149 13 1 0 3.914118 1.388756 -0.540391 14 1 0 4.091480 -1.088835 -0.352218 15 16 0 -1.866655 0.035474 0.220318 16 1 0 -0.862227 -1.984372 -0.409013 17 1 0 -0.642699 1.723553 1.475483 18 8 0 -2.996122 0.584503 -0.338983 19 8 0 -1.974450 -0.847082 -0.900161 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6272273 0.6974678 0.5889363 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 343.6290138675 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\zw4415\Year 3\computational\Zinan_Wang_EX3_P_Chele_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.007313 -0.000887 -0.004799 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.143437607486 A.U. after 18 cycles NFock= 17 Conv=0.87D-08 -V/T= 1.0042 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 0.088064486 0.021882501 -0.057756278 2 6 -0.038977987 -0.008661718 0.003365839 3 6 0.020096145 -0.018491933 -0.002146730 4 6 -0.001558780 0.019570248 -0.011295416 5 1 -0.000733156 0.000068101 0.000426364 6 1 -0.023770863 -0.007444094 -0.002638359 7 6 -0.010959142 0.009316541 -0.000935758 8 6 -0.001665863 0.000057549 -0.000361403 9 1 -0.007432392 0.004873900 0.001972678 10 6 0.001028782 0.001527366 0.000081584 11 6 -0.000734912 -0.002620439 -0.001374063 12 1 -0.000063578 -0.000036625 0.000244457 13 1 -0.000083910 0.000099330 0.000235375 14 1 0.000061640 0.000227973 0.000131788 15 16 0.085516514 0.010765036 -0.003055004 16 1 0.010225402 0.023951731 -0.000356725 17 1 -0.001909362 -0.004801250 0.001546918 18 8 -0.145204872 -0.129453767 -0.070259521 19 8 0.028101849 0.079169551 0.142174252 ------------------------------------------------------------------- Cartesian Forces: Max 0.145204872 RMS 0.040516320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.161394271 RMS 0.028501387 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.13D-01 DEPred=-1.15D-01 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 5.0454D-01 1.0665D+00 Trust test= 9.80D-01 RLast= 3.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.543 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.79776. Iteration 1 RMS(Cart)= 0.07886131 RMS(Int)= 0.01290891 Iteration 2 RMS(Cart)= 0.01330466 RMS(Int)= 0.00439870 Iteration 3 RMS(Cart)= 0.00143534 RMS(Int)= 0.00413695 Iteration 4 RMS(Cart)= 0.00002119 RMS(Int)= 0.00413679 Iteration 5 RMS(Cart)= 0.00000117 RMS(Int)= 0.00413679 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00413679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93085 -0.03054 -0.06856 0.00000 -0.07173 2.85912 R2 2.09072 -0.00721 -0.01600 0.00000 -0.01600 2.07472 R3 3.52226 0.05303 0.21708 0.00000 0.22012 3.74238 R4 2.12675 0.00815 0.04588 0.00000 0.04588 2.17263 R5 2.65492 0.00018 0.00063 0.00000 -0.00344 2.65148 R6 2.64584 -0.00824 -0.02132 0.00000 -0.02141 2.62443 R7 2.81425 -0.00412 -0.00409 0.00000 -0.00407 2.81019 R8 2.66176 -0.00316 -0.00136 0.00000 -0.00113 2.66062 R9 2.08941 -0.00303 -0.00843 0.00000 -0.00843 2.08098 R10 3.44970 -0.00506 0.00497 0.00000 0.00749 3.45720 R11 2.09409 -0.00068 -0.00485 0.00000 -0.00485 2.08924 R12 2.05937 0.00005 -0.00021 0.00000 -0.00021 2.05917 R13 2.63444 0.00231 0.00205 0.00000 0.00183 2.63627 R14 2.63342 0.00142 0.00097 0.00000 0.00105 2.63447 R15 2.05780 0.00002 0.00036 0.00000 0.00036 2.05816 R16 2.64801 0.00145 0.00422 0.00000 0.00408 2.65209 R17 2.05746 -0.00011 -0.00013 0.00000 -0.00013 2.05733 R18 2.05655 0.00017 0.00006 0.00000 0.00006 2.05662 R19 2.59791 0.15147 0.11807 0.00000 0.11807 2.71597 R20 2.70303 0.16139 0.17117 0.00000 0.17117 2.87420 A1 1.76028 0.01967 0.05376 0.00000 0.04863 1.80891 A2 1.85250 -0.00618 -0.01630 0.00000 -0.01224 1.84026 A3 1.85643 -0.00627 -0.04069 0.00000 -0.03898 1.81746 A4 2.32706 -0.01823 -0.06685 0.00000 -0.06713 2.25993 A5 1.88130 -0.00651 -0.04974 0.00000 -0.04694 1.83436 A6 1.74908 0.01714 0.11060 0.00000 0.11149 1.86057 A7 1.91256 0.02099 0.05103 0.00000 0.04794 1.96050 A8 2.27785 -0.02218 -0.05514 0.00000 -0.05363 2.22422 A9 2.08940 0.00151 0.00564 0.00000 0.00703 2.09643 A10 2.12355 -0.02092 -0.03953 0.00000 -0.03882 2.08472 A11 2.08408 0.00437 0.00654 0.00000 0.00614 2.09021 A12 2.07496 0.01632 0.03222 0.00000 0.03138 2.10634 A13 1.94861 0.00746 0.02192 0.00000 0.01797 1.96658 A14 1.79088 0.01914 0.05585 0.00000 0.05981 1.85069 A15 1.89078 -0.01460 -0.04081 0.00000 -0.03794 1.85283 A16 2.05880 -0.02044 -0.05160 0.00000 -0.05242 2.00637 A17 1.85592 0.00256 0.00431 0.00000 0.00453 1.86045 A18 1.91432 0.00554 0.00887 0.00000 0.00735 1.92167 A19 2.08888 0.00086 0.00067 0.00000 0.00091 2.08979 A20 2.10506 -0.00310 -0.00678 0.00000 -0.00726 2.09780 A21 2.08924 0.00224 0.00610 0.00000 0.00634 2.09558 A22 2.10276 -0.00491 -0.01063 0.00000 -0.01049 2.09228 A23 2.09078 0.00243 0.00548 0.00000 0.00540 2.09618 A24 2.08964 0.00248 0.00516 0.00000 0.00508 2.09472 A25 2.09259 0.00006 -0.00022 0.00000 -0.00044 2.09214 A26 2.09582 0.00004 0.00021 0.00000 0.00031 2.09612 A27 2.09478 -0.00011 0.00001 0.00000 0.00011 2.09488 A28 2.09247 0.00206 0.00544 0.00000 0.00491 2.09738 A29 2.09536 -0.00121 -0.00353 0.00000 -0.00327 2.09210 A30 2.09535 -0.00084 -0.00191 0.00000 -0.00164 2.09370 A31 1.65657 -0.01900 -0.06521 0.00000 -0.06982 1.58675 A32 2.67470 0.10478 0.27479 0.00000 0.28371 2.95841 A33 1.27290 0.02201 0.06839 0.00000 0.06385 1.33675 A34 1.88485 -0.06656 -0.14773 0.00000 -0.16709 1.71776 A35 2.20097 -0.01264 -0.06353 0.00000 -0.06471 2.13625 A36 1.43619 0.07955 0.21107 0.00000 0.20881 1.64500 D1 -2.30035 0.01441 0.05121 0.00000 0.05182 -2.24853 D2 0.93178 0.00960 0.03013 0.00000 0.03054 0.96233 D3 0.16975 0.00156 -0.00438 0.00000 -0.00565 0.16409 D4 -2.88130 -0.00326 -0.02545 0.00000 -0.02693 -2.90823 D5 2.02163 0.01578 0.09682 0.00000 0.09790 2.11953 D6 -1.02942 0.01097 0.07575 0.00000 0.07662 -0.95280 D7 -0.31752 -0.00588 -0.00832 0.00000 -0.00475 -0.32227 D8 2.28741 0.00857 0.05343 0.00000 0.05864 2.34604 D9 1.88719 -0.01577 -0.06198 0.00000 -0.05979 1.82740 D10 1.82678 0.00154 -0.00409 0.00000 -0.00235 1.82443 D11 -1.85148 0.01599 0.05767 0.00000 0.06103 -1.79044 D12 -2.25169 -0.00835 -0.05775 0.00000 -0.05739 -2.30908 D13 -2.24611 -0.00369 -0.00107 0.00000 -0.00098 -2.24709 D14 0.35882 0.01077 0.06068 0.00000 0.06240 0.42122 D15 -0.04139 -0.01358 -0.05473 0.00000 -0.05603 -0.09742 D16 0.11919 0.00549 0.02345 0.00000 0.02002 0.13921 D17 -3.06023 -0.00174 -0.00710 0.00000 -0.00809 -3.06832 D18 -3.10164 0.00813 0.03730 0.00000 0.03568 -3.06596 D19 0.00213 0.00090 0.00675 0.00000 0.00757 0.00970 D20 -0.09750 0.00411 0.01588 0.00000 0.01546 -0.08203 D21 3.04014 0.00353 0.01279 0.00000 0.01211 3.05224 D22 -3.14084 -0.00177 -0.00857 0.00000 -0.00870 3.13364 D23 -0.00321 -0.00235 -0.01166 0.00000 -0.01206 -0.01527 D24 -2.56640 -0.00783 -0.03519 0.00000 -0.03370 -2.60009 D25 -0.34497 -0.01569 -0.04905 0.00000 -0.04594 -0.39091 D26 1.67888 -0.00628 -0.02829 0.00000 -0.02592 1.65296 D27 0.61283 -0.00040 -0.00451 0.00000 -0.00478 0.60805 D28 2.83425 -0.00826 -0.01837 0.00000 -0.01702 2.81723 D29 -1.42508 0.00115 0.00239 0.00000 0.00301 -1.42208 D30 0.00181 0.00126 0.00300 0.00000 0.00238 0.00419 D31 -3.14074 0.00186 0.00681 0.00000 0.00647 -3.13427 D32 3.10664 -0.00656 -0.02754 0.00000 -0.02761 3.07903 D33 -0.03591 -0.00597 -0.02373 0.00000 -0.02352 -0.05943 D34 0.35646 0.01259 0.02808 0.00000 0.02457 0.38103 D35 -2.54074 -0.05070 -0.15680 0.00000 -0.13579 -2.67652 D36 -0.90764 -0.00259 -0.01742 0.00000 -0.01436 -0.92200 D37 2.50569 0.02458 0.06932 0.00000 0.06024 2.56593 D38 -0.39151 -0.03871 -0.11556 0.00000 -0.10012 -0.49163 D39 1.24159 0.00940 0.02382 0.00000 0.02131 1.26290 D40 -1.65036 0.01739 0.04343 0.00000 0.03422 -1.61614 D41 1.73562 -0.04590 -0.14145 0.00000 -0.12613 1.60949 D42 -2.91446 0.00221 -0.00208 0.00000 -0.00471 -2.91917 D43 0.00034 0.00163 0.00672 0.00000 0.00661 0.00695 D44 -3.14007 0.00091 0.00404 0.00000 0.00417 -3.13590 D45 3.13797 0.00105 0.00362 0.00000 0.00323 3.14120 D46 -0.00244 0.00033 0.00095 0.00000 0.00079 -0.00165 D47 -0.00469 -0.00198 -0.00796 0.00000 -0.00777 -0.01246 D48 3.13869 -0.00049 -0.00095 0.00000 -0.00072 3.13797 D49 3.13786 -0.00258 -0.01177 0.00000 -0.01186 3.12600 D50 -0.00194 -0.00108 -0.00476 0.00000 -0.00481 -0.00675 D51 0.00361 0.00055 0.00312 0.00000 0.00337 0.00698 D52 -3.13916 0.00127 0.00580 0.00000 0.00581 -3.13336 D53 -3.13977 -0.00094 -0.00388 0.00000 -0.00368 3.13974 D54 0.00064 -0.00022 -0.00121 0.00000 -0.00124 -0.00059 Item Value Threshold Converged? Maximum Force 0.161394 0.000450 NO RMS Force 0.028501 0.000300 NO Maximum Displacement 0.495213 0.001800 NO RMS Displacement 0.088539 0.001200 NO Predicted change in Energy=-9.136216D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.830562 1.510318 0.203606 2 6 0 0.518855 0.827678 0.250344 3 6 0 0.414593 -0.567321 0.141666 4 6 0 -0.902644 -1.179319 -0.177347 5 1 0 1.832598 2.504185 0.534453 6 1 0 -0.703734 2.282234 -0.566742 7 6 0 1.757756 1.419756 0.458421 8 6 0 1.568823 -1.365423 0.256042 9 1 0 -1.026701 -2.177524 0.270817 10 6 0 2.807532 -0.766839 0.481468 11 6 0 2.901491 0.630067 0.578571 12 1 0 1.495309 -2.448313 0.165767 13 1 0 3.701854 -1.380767 0.573861 14 1 0 3.868907 1.099340 0.746861 15 16 0 -2.164056 0.050495 0.315970 16 1 0 -0.888715 2.085581 1.197344 17 1 0 -0.918585 -1.321197 -1.273669 18 8 0 -3.250549 -0.854293 0.573892 19 8 0 -2.199953 0.668726 1.705152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512979 0.000000 3 C 2.422979 1.403104 0.000000 4 C 2.717437 2.496320 1.487086 0.000000 5 H 2.861757 2.148794 3.405755 4.642888 0.000000 6 H 1.097896 2.068354 3.142047 3.489060 2.773964 7 C 2.602407 1.388787 2.419276 3.773211 1.089664 8 C 3.745621 2.431493 1.407941 2.516071 3.888568 9 H 3.693665 3.379408 2.164893 1.101206 5.492130 10 C 4.300974 2.798919 2.425167 3.790724 3.413635 11 C 3.852746 2.413242 2.794510 4.279805 2.157961 12 H 4.591499 3.419464 2.169485 2.734640 4.977643 13 H 5.388715 3.887592 3.413879 4.669721 4.311440 14 H 4.748582 3.397525 3.882822 5.367881 2.482994 15 S 1.980383 2.793981 2.657350 1.829470 4.694846 16 H 1.149707 2.111962 3.138623 3.542533 2.831996 17 H 3.194927 3.001085 2.085393 1.105579 5.046965 18 O 3.403650 4.140304 3.701680 2.486495 6.092562 19 O 2.199580 3.087661 3.287575 2.939742 4.582676 6 7 8 9 10 6 H 0.000000 7 C 2.802456 0.000000 8 C 4.375717 2.798907 0.000000 9 H 4.549204 4.552891 2.719645 0.000000 10 C 4.767031 2.425647 1.394102 4.090935 0.000000 11 C 4.127838 1.395053 2.421159 4.838178 1.403426 12 H 5.267869 3.887993 1.089130 2.538680 2.156143 13 H 5.841897 3.411125 2.156633 4.804777 1.088694 14 H 4.902432 2.154721 3.406809 5.910282 2.163233 15 S 2.809338 4.156414 3.992843 2.501936 5.041043 16 H 1.784626 2.827214 4.339928 4.364809 4.723455 17 H 3.678399 4.204255 2.920474 1.769300 4.155932 18 O 4.198228 5.501614 4.856812 2.605436 6.059417 19 O 3.162844 4.216853 4.521212 3.396318 5.350996 11 12 13 14 15 11 C 0.000000 12 H 3.409425 0.000000 13 H 2.164268 2.484962 0.000000 14 H 1.088316 4.307839 2.491740 0.000000 15 S 5.105353 4.433684 6.043502 6.138598 0.000000 16 H 4.106953 5.225315 5.785985 4.879608 2.558299 17 H 4.672387 3.028078 4.976482 5.732505 2.441247 18 O 6.328581 5.023011 6.972308 7.384663 1.437231 19 O 5.224501 5.073520 6.349139 6.159125 1.520962 16 17 18 19 16 H 0.000000 17 H 4.208673 0.000000 18 O 3.822278 3.011567 0.000000 19 O 1.996169 3.804612 2.168660 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 -0.528315 -1.431247 0.497845 2 6 0 0.794927 -0.730677 0.280267 3 6 0 0.648389 0.659403 0.158171 4 6 0 -0.675666 1.281235 0.425805 5 1 0 2.152254 -2.395600 0.225391 6 1 0 -0.347158 -2.058559 1.380476 7 6 0 2.044224 -1.316255 0.121890 8 6 0 1.770316 1.457152 -0.137080 9 1 0 -0.849557 2.185918 -0.177491 10 6 0 3.018990 0.862233 -0.311448 11 6 0 3.155733 -0.528049 -0.177194 12 1 0 1.664197 2.537418 -0.226351 13 1 0 3.888290 1.475316 -0.543183 14 1 0 4.131282 -0.993124 -0.305426 15 16 0 -1.912960 -0.047211 0.199324 16 1 0 -0.604355 -2.167188 -0.382175 17 1 0 -0.655359 1.605484 1.482571 18 8 0 -3.037864 0.771951 -0.160118 19 8 0 -1.980114 -0.891583 -1.063947 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5077003 0.6835440 0.5774883 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3908801406 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\zw4415\Year 3\computational\Zinan_Wang_EX3_P_Chele_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.010014 -0.001076 -0.008382 Ang= -1.50 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) = 0.514529579387E-01 A.U. after 19 cycles NFock= 18 Conv=0.34D-08 -V/T= 1.0015 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 0.032934083 0.008820363 -0.023210354 2 6 -0.033985490 -0.011562125 0.000904735 3 6 0.014180762 -0.017038238 -0.000985711 4 6 0.001517757 0.021844999 -0.012569961 5 1 0.000414950 0.000224164 0.000562987 6 1 -0.021474576 -0.004978996 -0.003975419 7 6 0.002231118 0.010312213 0.001666941 8 6 -0.004482219 0.000927449 -0.000426685 9 1 -0.005985912 0.001564316 0.003181454 10 6 0.001426876 0.004369090 -0.000061922 11 6 0.001429147 -0.004501402 -0.001031105 12 1 -0.000307263 0.000382970 0.000499554 13 1 -0.000124281 0.000203884 0.000389642 14 1 0.000241565 -0.000000587 0.000131843 15 16 0.068128951 0.023658738 0.116349319 16 1 -0.010587061 -0.007112274 -0.013650217 17 1 -0.004454167 -0.006039875 -0.001525823 18 8 -0.039814412 -0.017297272 -0.058154490 19 8 -0.001289829 -0.003777416 -0.008094788 ------------------------------------------------------------------- Cartesian Forces: Max 0.116349319 RMS 0.022689996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035929036 RMS 0.008096943 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00398 0.00563 0.01017 0.01215 0.01589 Eigenvalues --- 0.02053 0.02068 0.02085 0.02126 0.02127 Eigenvalues --- 0.02149 0.02714 0.04092 0.05098 0.05833 Eigenvalues --- 0.06075 0.08233 0.08917 0.09379 0.10070 Eigenvalues --- 0.12328 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21998 0.22378 0.22434 0.23094 0.24176 Eigenvalues --- 0.24508 0.24562 0.25594 0.28252 0.32421 Eigenvalues --- 0.32475 0.32636 0.32782 0.33014 0.34832 Eigenvalues --- 0.34948 0.34952 0.35014 0.39661 0.41290 Eigenvalues --- 0.44010 0.45035 0.45866 0.46530 1.05553 Eigenvalues --- 1.58160 RFO step: Lambda=-3.54808212D-02 EMin= 3.98043224D-03 Quartic linear search produced a step of 0.27960. Iteration 1 RMS(Cart)= 0.01094529 RMS(Int)= 0.05025875 Iteration 2 RMS(Cart)= 0.00770716 RMS(Int)= 0.04122142 Iteration 3 RMS(Cart)= 0.00551123 RMS(Int)= 0.03487806 Iteration 4 RMS(Cart)= 0.00418219 RMS(Int)= 0.03022320 Iteration 5 RMS(Cart)= 0.00343772 RMS(Int)= 0.02649762 Iteration 6 RMS(Cart)= 0.00300035 RMS(Int)= 0.02332514 Iteration 7 RMS(Cart)= 0.00275408 RMS(Int)= 0.02048753 Iteration 8 RMS(Cart)= 0.00264374 RMS(Int)= 0.01784689 Iteration 9 RMS(Cart)= 0.00264225 RMS(Int)= 0.01531856 Iteration 10 RMS(Cart)= 0.00273816 RMS(Int)= 0.01287428 Iteration 11 RMS(Cart)= 0.00292985 RMS(Int)= 0.01059060 Iteration 12 RMS(Cart)= 0.00320336 RMS(Int)= 0.00880205 Iteration 13 RMS(Cart)= 0.00318547 RMS(Int)= 0.00814540 Iteration 14 RMS(Cart)= 0.00053867 RMS(Int)= 0.00809990 Iteration 15 RMS(Cart)= 0.00005892 RMS(Int)= 0.00809978 Iteration 16 RMS(Cart)= 0.00000174 RMS(Int)= 0.00809978 Iteration 17 RMS(Cart)= 0.00000020 RMS(Int)= 0.00809978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85912 -0.01502 -0.02006 -0.03833 -0.06445 2.79466 R2 2.07472 -0.00319 -0.00447 -0.00608 -0.01055 2.06417 R3 3.74238 -0.01522 0.06155 -0.11099 -0.04478 3.69760 R4 2.17263 -0.01482 0.01283 -0.05721 -0.04438 2.12825 R5 2.65148 -0.00078 -0.00096 0.00052 -0.00630 2.64519 R6 2.62443 0.00677 -0.00599 0.02255 0.01640 2.64082 R7 2.81019 -0.00478 -0.00114 -0.01097 -0.01000 2.80018 R8 2.66062 -0.00509 -0.00032 -0.01249 -0.01244 2.64818 R9 2.08098 0.00055 -0.00236 0.00400 0.00164 2.08262 R10 3.45720 -0.00707 0.00209 -0.02776 -0.02278 3.43442 R11 2.08924 0.00235 -0.00136 0.00860 0.00725 2.09649 R12 2.05917 0.00029 -0.00006 0.00091 0.00086 2.06002 R13 2.63627 0.00277 0.00051 0.00650 0.00664 2.64291 R14 2.63447 0.00302 0.00029 0.00649 0.00694 2.64141 R15 2.05816 -0.00040 0.00010 -0.00132 -0.00122 2.05694 R16 2.65209 -0.00123 0.00114 -0.00344 -0.00249 2.64960 R17 2.05733 -0.00018 -0.00004 -0.00053 -0.00057 2.05677 R18 2.05662 0.00023 0.00002 0.00065 0.00067 2.05729 R19 2.71597 0.03055 0.03301 -0.00497 0.02804 2.74402 R20 2.87420 -0.00890 0.04786 -0.04407 0.00379 2.87799 A1 1.80891 0.01150 0.01360 0.09346 0.10086 1.90977 A2 1.84026 -0.00042 -0.00342 -0.00113 0.00351 1.84377 A3 1.81746 0.00752 -0.01090 0.10457 0.09535 1.91280 A4 2.25993 -0.01321 -0.01877 -0.10596 -0.12960 2.13033 A5 1.83436 0.00581 -0.01312 0.04201 0.01623 1.85059 A6 1.86057 -0.00646 0.03117 -0.08044 -0.05229 1.80828 A7 1.96050 0.00956 0.01340 0.01816 0.02547 1.98597 A8 2.22422 -0.00877 -0.01499 -0.01444 -0.02666 2.19756 A9 2.09643 -0.00066 0.00196 -0.00148 0.00294 2.09937 A10 2.08472 -0.01625 -0.01085 -0.05523 -0.06249 2.02224 A11 2.09021 0.00375 0.00172 0.01133 0.01193 2.10214 A12 2.10634 0.01241 0.00877 0.04420 0.05065 2.15699 A13 1.96658 0.00240 0.00502 0.00602 0.00074 1.96732 A14 1.85069 0.00649 0.01672 0.00321 0.02316 1.87384 A15 1.85283 -0.00019 -0.01061 0.05530 0.05164 1.90448 A16 2.00637 -0.01018 -0.01466 -0.06004 -0.07070 1.93567 A17 1.86045 0.00039 0.00127 -0.01075 -0.00975 1.85070 A18 1.92167 0.00175 0.00206 0.01623 0.01077 1.93244 A19 2.08979 0.00214 0.00025 0.00986 0.01051 2.10030 A20 2.09780 -0.00333 -0.00203 -0.01205 -0.01488 2.08292 A21 2.09558 0.00118 0.00177 0.00219 0.00435 2.09993 A22 2.09228 -0.00217 -0.00293 -0.00895 -0.01154 2.08074 A23 2.09618 0.00082 0.00151 0.00279 0.00413 2.10031 A24 2.09472 0.00135 0.00142 0.00616 0.00741 2.10214 A25 2.09214 0.00164 -0.00012 0.00756 0.00720 2.09935 A26 2.09612 -0.00067 0.00009 -0.00287 -0.00267 2.09345 A27 2.09488 -0.00098 0.00003 -0.00468 -0.00453 2.09035 A28 2.09738 0.00075 0.00137 0.00346 0.00402 2.10141 A29 2.09210 -0.00027 -0.00091 -0.00082 -0.00133 2.09077 A30 2.09370 -0.00049 -0.00046 -0.00263 -0.00269 2.09101 A31 1.58675 -0.00345 -0.01952 -0.00570 -0.03327 1.55348 A32 2.95841 0.03593 0.07932 0.08891 0.17150 3.12991 A33 1.33675 0.01206 0.01785 0.07518 0.08191 1.41867 A34 1.71776 -0.02732 -0.04672 -0.04787 -0.11811 1.59965 A35 2.13625 0.00622 -0.01809 0.06912 0.04513 2.18138 A36 1.64500 0.02012 0.05838 0.02403 0.06969 1.71470 D1 -2.24853 0.01260 0.01449 0.14344 0.16012 -2.08841 D2 0.96233 0.01025 0.00854 0.10520 0.11668 1.07901 D3 0.16409 0.00388 -0.00158 0.07576 0.07037 0.23447 D4 -2.90823 0.00153 -0.00753 0.03752 0.02694 -2.88130 D5 2.11953 -0.00041 0.02737 0.02817 0.05292 2.17245 D6 -0.95280 -0.00277 0.02142 -0.01007 0.00948 -0.94332 D7 -0.32227 -0.00593 -0.00133 -0.08662 -0.07835 -0.40062 D8 2.34604 0.00758 0.01639 0.21557 0.23587 2.58191 D9 1.82740 -0.00019 -0.01672 -0.02365 -0.03507 1.79233 D10 1.82443 0.00008 -0.00066 -0.03394 -0.03212 1.79231 D11 -1.79044 0.01359 0.01707 0.26824 0.28210 -1.50834 D12 -2.30908 0.00583 -0.01605 0.02902 0.01116 -2.29792 D13 -2.24709 -0.01157 -0.00028 -0.17062 -0.16450 -2.41159 D14 0.42122 0.00195 0.01745 0.13156 0.14972 0.57094 D15 -0.09742 -0.00582 -0.01566 -0.10766 -0.12122 -0.21864 D16 0.13921 0.00061 0.00560 -0.02630 -0.02363 0.11558 D17 -3.06832 -0.00061 -0.00226 -0.01934 -0.02017 -3.08849 D18 -3.06596 0.00236 0.00998 0.00814 0.01572 -3.05024 D19 0.00970 0.00115 0.00212 0.01509 0.01917 0.02888 D20 -0.08203 0.00196 0.00432 0.03111 0.03391 -0.04813 D21 3.05224 0.00160 0.00338 0.03111 0.03260 3.08484 D22 3.13364 -0.00088 -0.00243 -0.01041 -0.01280 3.12084 D23 -0.01527 -0.00123 -0.00337 -0.01041 -0.01411 -0.02938 D24 -2.60009 0.00070 -0.00942 0.03009 0.02780 -2.57229 D25 -0.39091 -0.00591 -0.01285 -0.03997 -0.04461 -0.43553 D26 1.65296 -0.00093 -0.00725 0.00616 0.00675 1.65971 D27 0.60805 0.00227 -0.00134 0.02438 0.02591 0.63396 D28 2.81723 -0.00433 -0.00476 -0.04567 -0.04650 2.77073 D29 -1.42208 0.00064 0.00084 0.00046 0.00485 -1.41722 D30 0.00419 -0.00023 0.00067 -0.00956 -0.01106 -0.00686 D31 -3.13427 0.00005 0.00181 -0.01098 -0.01097 3.13795 D32 3.07903 -0.00257 -0.00772 -0.00635 -0.01179 3.06724 D33 -0.05943 -0.00228 -0.00658 -0.00778 -0.01170 -0.07113 D34 0.38103 0.00916 0.00687 0.08029 0.07624 0.45727 D35 -2.67652 -0.00974 -0.03797 -0.01044 -0.00595 -2.68247 D36 -0.92200 -0.00202 -0.00401 0.00508 0.00688 -0.91511 D37 2.56593 0.01035 0.01684 0.04975 0.04763 2.61356 D38 -0.49163 -0.00855 -0.02799 -0.04097 -0.03456 -0.52618 D39 1.26290 -0.00082 0.00596 -0.02545 -0.02173 1.24117 D40 -1.61614 0.00508 0.00957 0.00611 -0.00394 -1.62008 D41 1.60949 -0.01382 -0.03527 -0.08461 -0.08613 1.52336 D42 -2.91917 -0.00609 -0.00132 -0.06909 -0.07330 -2.99246 D43 0.00695 0.00043 0.00185 0.00027 0.00136 0.00831 D44 -3.13590 0.00048 0.00117 0.00395 0.00513 -3.13077 D45 3.14120 0.00008 0.00090 0.00031 0.00008 3.14128 D46 -0.00165 0.00013 0.00022 0.00398 0.00384 0.00220 D47 -0.01246 -0.00059 -0.00217 -0.00060 -0.00176 -0.01422 D48 3.13797 -0.00017 -0.00020 -0.00239 -0.00199 3.13598 D49 3.12600 -0.00087 -0.00331 0.00083 -0.00185 3.12415 D50 -0.00675 -0.00046 -0.00134 -0.00097 -0.00208 -0.00884 D51 0.00698 0.00048 0.00094 0.00525 0.00658 0.01356 D52 -3.13336 0.00043 0.00162 0.00157 0.00281 -3.13054 D53 3.13974 0.00006 -0.00103 0.00705 0.00682 -3.13663 D54 -0.00059 0.00001 -0.00035 0.00337 0.00305 0.00246 Item Value Threshold Converged? Maximum Force 0.035929 0.000450 NO RMS Force 0.008097 0.000300 NO Maximum Displacement 0.196715 0.001800 NO RMS Displacement 0.055061 0.001200 NO Predicted change in Energy=-2.477094D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784498 1.497568 0.198933 2 6 0 0.521388 0.807253 0.270954 3 6 0 0.432456 -0.583844 0.143284 4 6 0 -0.908529 -1.117836 -0.191862 5 1 0 1.833998 2.502943 0.557155 6 1 0 -0.782428 2.191601 -0.644549 7 6 0 1.761228 1.418221 0.476921 8 6 0 1.578986 -1.381864 0.254810 9 1 0 -1.095364 -2.108797 0.252720 10 6 0 2.814977 -0.771782 0.486984 11 6 0 2.906581 0.623566 0.589525 12 1 0 1.507344 -2.463720 0.158611 13 1 0 3.712280 -1.380585 0.580833 14 1 0 3.874764 1.091226 0.760158 15 16 0 -2.134417 0.093424 0.385237 16 1 0 -0.929546 2.128500 1.120484 17 1 0 -0.980418 -1.256215 -1.290262 18 8 0 -3.146452 -0.937574 0.531315 19 8 0 -2.200131 0.665299 1.795228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478871 0.000000 3 C 2.411712 1.399772 0.000000 4 C 2.647347 2.442300 1.481793 0.000000 5 H 2.827654 2.163382 3.415241 4.603534 0.000000 6 H 1.092312 2.110568 3.130450 3.342634 2.895982 7 C 2.562088 1.397464 2.425947 3.742520 1.090116 8 C 3.725629 2.431257 1.401359 2.541055 3.904891 9 H 3.620139 3.334302 2.161409 1.102073 5.471928 10 C 4.264873 2.792950 2.414510 3.800669 3.419220 11 C 3.813202 2.413374 2.788955 4.265924 2.164148 12 H 4.576677 3.418187 2.165538 2.787593 4.993324 13 H 5.352629 3.881296 3.403453 4.692331 4.313965 14 H 4.710500 3.400748 3.877613 5.354081 2.489755 15 S 1.956684 2.752438 2.665721 1.817415 4.645822 16 H 1.126220 2.138365 3.188539 3.501627 2.845123 17 H 3.136783 2.991775 2.122109 1.109414 5.046301 18 O 3.408698 4.070044 3.617219 2.358766 6.053322 19 O 2.290163 3.122535 3.349595 2.965861 4.602604 6 7 8 9 10 6 H 0.000000 7 C 2.885480 0.000000 8 C 4.376617 2.814787 0.000000 9 H 4.404139 4.544254 2.771387 0.000000 10 C 4.796178 2.430350 1.397776 4.139234 0.000000 11 C 4.194098 1.398567 2.428228 4.857449 1.402106 12 H 5.249775 3.903236 1.088485 2.628481 2.163421 13 H 5.870645 3.413316 2.158063 4.873540 1.088394 14 H 4.987330 2.157356 3.412059 5.932943 2.160687 15 S 2.700126 4.115767 3.997856 2.438642 5.025479 16 H 1.772277 2.856384 4.400544 4.328418 4.778536 17 H 3.513343 4.218076 2.992254 1.766608 4.218803 18 O 4.094265 5.444084 4.754326 2.378306 5.963899 19 O 3.208113 4.242309 4.565686 3.360870 5.378476 11 12 13 14 15 11 C 0.000000 12 H 3.416854 0.000000 13 H 2.160058 2.492628 0.000000 14 H 1.088669 4.313256 2.483629 0.000000 15 S 5.072913 4.455645 6.032813 6.102985 0.000000 16 H 4.154830 5.286977 5.843925 4.928201 2.476658 17 H 4.709133 3.121900 5.053501 5.769531 2.441421 18 O 6.251380 4.911806 6.873203 7.312036 1.452071 19 O 5.247282 5.120024 6.373147 6.177145 1.522968 16 17 18 19 16 H 0.000000 17 H 4.155788 0.000000 18 O 3.829178 2.848048 0.000000 19 O 2.051980 3.834079 2.249934 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 -0.502138 -1.406900 0.535752 2 6 0 0.777490 -0.711190 0.279625 3 6 0 0.650974 0.677735 0.160274 4 6 0 -0.690493 1.232577 0.457472 5 1 0 2.128710 -2.400225 0.239825 6 1 0 -0.442771 -1.937315 1.488790 7 6 0 2.025818 -1.320758 0.127937 8 6 0 1.766451 1.468594 -0.146416 9 1 0 -0.926650 2.122647 -0.147978 10 6 0 3.009797 0.855084 -0.323834 11 6 0 3.140179 -0.533429 -0.179153 12 1 0 1.665452 2.548146 -0.242155 13 1 0 3.883006 1.457363 -0.567490 14 1 0 4.114282 -1.001919 -0.308921 15 16 0 -1.901623 -0.090572 0.165171 16 1 0 -0.666524 -2.196741 -0.250060 17 1 0 -0.719972 1.564973 1.515509 18 8 0 -2.950417 0.873798 -0.115065 19 8 0 -2.009337 -0.908554 -1.114959 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4677807 0.6915267 0.5843284 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8032630157 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\zw4415\Year 3\computational\Zinan_Wang_EX3_P_Chele_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000455 -0.000079 0.001625 Ang= 0.19 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) = 0.281475743411E-01 A.U. after 18 cycles NFock= 17 Conv=0.32D-08 -V/T= 1.0008 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 -0.010381540 0.011804968 -0.023524680 2 6 -0.006673240 0.000385686 0.001166418 3 6 0.006815976 -0.014145132 -0.004530069 4 6 0.007680065 0.009423651 -0.010572344 5 1 -0.000222388 -0.001168438 0.000370669 6 1 -0.010036857 -0.003038918 -0.002791457 7 6 0.000404266 0.002561418 0.001940186 8 6 -0.000666000 0.000983948 0.000264248 9 1 -0.002402539 -0.002420472 0.001432656 10 6 -0.000099795 0.002006064 -0.000224837 11 6 -0.000920872 -0.001488673 -0.000651439 12 1 -0.000038369 0.000376805 0.000297311 13 1 -0.000015883 -0.000175072 0.000217391 14 1 0.000016288 0.000064593 -0.000073568 15 16 0.062106648 -0.000532318 0.110178041 16 1 -0.002051598 -0.001930623 -0.004605568 17 1 -0.001568162 -0.003547302 0.001905198 18 8 -0.036334540 0.007796586 -0.044142897 19 8 -0.005611462 -0.006956771 -0.026655260 ------------------------------------------------------------------- Cartesian Forces: Max 0.110178041 RMS 0.019507347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027048047 RMS 0.004075298 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.33D-02 DEPred=-2.48D-02 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 6.43D-01 DXNew= 8.4853D-01 1.9288D+00 Trust test= 9.41D-01 RLast= 6.43D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00427 0.00554 0.01016 0.01232 0.01581 Eigenvalues --- 0.02053 0.02068 0.02084 0.02126 0.02127 Eigenvalues --- 0.02149 0.02941 0.04560 0.05308 0.05729 Eigenvalues --- 0.05995 0.08213 0.08495 0.08828 0.10008 Eigenvalues --- 0.12445 0.15999 0.16000 0.16000 0.16003 Eigenvalues --- 0.21283 0.21999 0.22632 0.22790 0.23368 Eigenvalues --- 0.24460 0.25278 0.25771 0.29584 0.32389 Eigenvalues --- 0.32475 0.32661 0.32778 0.33052 0.34845 Eigenvalues --- 0.34949 0.34952 0.35014 0.39814 0.41300 Eigenvalues --- 0.44092 0.45037 0.45847 0.46519 1.06898 Eigenvalues --- 1.55771 RFO step: Lambda=-7.08708514D-03 EMin= 4.26888368D-03 Quartic linear search produced a step of 0.11267. Iteration 1 RMS(Cart)= 0.04103376 RMS(Int)= 0.00261728 Iteration 2 RMS(Cart)= 0.00146915 RMS(Int)= 0.00100260 Iteration 3 RMS(Cart)= 0.00001300 RMS(Int)= 0.00100147 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00100147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79466 0.00016 -0.00726 -0.00121 -0.00905 2.78561 R2 2.06417 0.00021 -0.00119 0.00046 -0.00073 2.06344 R3 3.69760 -0.01223 -0.00505 -0.04310 -0.04797 3.64963 R4 2.12825 -0.00459 -0.00500 -0.01271 -0.01771 2.11054 R5 2.64519 0.00618 -0.00071 0.01459 0.01371 2.65890 R6 2.64082 0.00004 0.00185 -0.00072 0.00110 2.64193 R7 2.80018 -0.00075 -0.00113 -0.00402 -0.00464 2.79554 R8 2.64818 -0.00218 -0.00140 -0.00481 -0.00614 2.64205 R9 2.08262 0.00316 0.00018 0.00998 0.01016 2.09278 R10 3.43442 0.00594 -0.00257 0.03161 0.02908 3.46349 R11 2.09649 -0.00134 0.00082 -0.00479 -0.00398 2.09251 R12 2.06002 -0.00115 0.00010 -0.00358 -0.00349 2.05653 R13 2.64291 -0.00025 0.00075 -0.00096 -0.00028 2.64263 R14 2.64141 0.00023 0.00078 -0.00001 0.00079 2.64221 R15 2.05694 -0.00040 -0.00014 -0.00117 -0.00130 2.05563 R16 2.64960 -0.00072 -0.00028 -0.00217 -0.00250 2.64710 R17 2.05677 0.00010 -0.00006 0.00034 0.00027 2.05704 R18 2.05729 0.00003 0.00007 0.00009 0.00016 2.05745 R19 2.74402 0.01535 0.00316 0.00892 0.01208 2.75610 R20 2.87799 -0.02705 0.00043 -0.02252 -0.02209 2.85590 A1 1.90977 0.00443 0.01136 0.04392 0.05311 1.96288 A2 1.84377 -0.00004 0.00040 0.00350 0.00420 1.84797 A3 1.91280 0.00350 0.01074 0.03303 0.04339 1.95620 A4 2.13033 -0.00713 -0.01460 -0.09518 -0.10959 2.02074 A5 1.85059 0.00137 0.00183 0.00624 0.00358 1.85417 A6 1.80828 -0.00145 -0.00589 0.01789 0.01058 1.81886 A7 1.98597 0.00383 0.00287 0.01869 0.02095 2.00691 A8 2.19756 -0.00272 -0.00300 -0.01485 -0.01766 2.17991 A9 2.09937 -0.00110 0.00033 -0.00372 -0.00310 2.09626 A10 2.02224 -0.00638 -0.00704 -0.02606 -0.03294 1.98930 A11 2.10214 0.00062 0.00134 0.00413 0.00509 2.10723 A12 2.15699 0.00580 0.00571 0.02438 0.02948 2.18647 A13 1.96732 -0.00049 0.00008 0.00089 0.00033 1.96766 A14 1.87384 0.00050 0.00261 0.01476 0.01725 1.89109 A15 1.90448 0.00234 0.00582 0.02080 0.02681 1.93128 A16 1.93567 -0.00092 -0.00797 -0.02198 -0.02967 1.90600 A17 1.85070 -0.00105 -0.00110 -0.02091 -0.02215 1.82855 A18 1.93244 -0.00035 0.00121 0.00703 0.00697 1.93940 A19 2.10030 0.00027 0.00118 0.00020 0.00141 2.10172 A20 2.08292 -0.00071 -0.00168 -0.00242 -0.00416 2.07876 A21 2.09993 0.00044 0.00049 0.00225 0.00277 2.10270 A22 2.08074 -0.00092 -0.00130 -0.00461 -0.00579 2.07495 A23 2.10031 0.00043 0.00047 0.00226 0.00266 2.10296 A24 2.10214 0.00048 0.00084 0.00237 0.00314 2.10527 A25 2.09935 0.00096 0.00081 0.00262 0.00342 2.10277 A26 2.09345 -0.00061 -0.00030 -0.00217 -0.00249 2.09097 A27 2.09035 -0.00035 -0.00051 -0.00037 -0.00090 2.08945 A28 2.10141 0.00112 0.00045 0.00416 0.00451 2.10592 A29 2.09077 -0.00061 -0.00015 -0.00255 -0.00266 2.08811 A30 2.09101 -0.00051 -0.00030 -0.00163 -0.00190 2.08911 A31 1.55348 0.00175 -0.00375 -0.00094 -0.00508 1.54840 A32 3.12991 -0.00767 0.01932 -0.02257 -0.00264 3.12727 A33 1.41867 0.00009 0.00923 -0.00828 0.00044 1.41910 A34 1.59965 0.00583 -0.01331 0.02326 0.00778 1.60743 A35 2.18138 0.00626 0.00508 0.07129 0.07533 2.25671 A36 1.71470 -0.00553 0.00785 -0.00810 -0.00256 1.71214 D1 -2.08841 0.00684 0.01804 0.11566 0.13557 -1.95285 D2 1.07901 0.00629 0.01315 0.11031 0.12512 1.20413 D3 0.23447 0.00086 0.00793 0.02797 0.03569 0.27016 D4 -2.88130 0.00031 0.00303 0.02261 0.02524 -2.85605 D5 2.17245 0.00071 0.00596 0.06464 0.07011 2.24256 D6 -0.94332 0.00016 0.00107 0.05929 0.05967 -0.88365 D7 -0.40062 -0.00024 -0.00883 -0.00024 -0.00782 -0.40844 D8 2.58191 0.00151 0.02657 0.01766 0.04439 2.62630 D9 1.79233 0.00578 -0.00395 0.07377 0.07016 1.86249 D10 1.79231 0.00036 -0.00362 -0.00993 -0.01294 1.77937 D11 -1.50834 0.00211 0.03178 0.00797 0.03926 -1.46908 D12 -2.29792 0.00638 0.00126 0.06408 0.06504 -2.23288 D13 -2.41159 -0.00351 -0.01853 -0.04596 -0.06289 -2.47448 D14 0.57094 -0.00176 0.01687 -0.02806 -0.01069 0.56026 D15 -0.21864 0.00251 -0.01366 0.02805 0.01509 -0.20355 D16 0.11558 -0.00024 -0.00266 -0.04424 -0.04647 0.06911 D17 -3.08849 0.00071 -0.00227 -0.00126 -0.00371 -3.09220 D18 -3.05024 0.00025 0.00177 -0.03943 -0.03683 -3.08707 D19 0.02888 0.00120 0.00216 0.00355 0.00593 0.03481 D20 -0.04813 0.00040 0.00382 0.01278 0.01659 -0.03153 D21 3.08484 0.00004 0.00367 0.01571 0.01943 3.10427 D22 3.12084 -0.00024 -0.00144 0.00682 0.00534 3.12617 D23 -0.02938 -0.00060 -0.00159 0.00976 0.00817 -0.02121 D24 -2.57229 0.00220 0.00313 0.06047 0.06400 -2.50829 D25 -0.43553 0.00109 -0.00503 0.04366 0.03882 -0.39670 D26 1.65971 0.00228 0.00076 0.07235 0.07386 1.73357 D27 0.63396 0.00144 0.00292 0.01688 0.02011 0.65407 D28 2.77073 0.00033 -0.00524 0.00007 -0.00507 2.76565 D29 -1.41722 0.00152 0.00055 0.02876 0.02997 -1.38726 D30 -0.00686 -0.00097 -0.00125 -0.01427 -0.01580 -0.02266 D31 3.13795 -0.00065 -0.00124 -0.01848 -0.02004 3.11791 D32 3.06724 -0.00041 -0.00133 0.03021 0.02962 3.09686 D33 -0.07113 -0.00010 -0.00132 0.02601 0.02538 -0.04576 D34 0.45727 0.00162 0.00859 -0.01375 -0.00674 0.45053 D35 -2.68247 0.00282 -0.00067 -0.01038 -0.00707 -2.68954 D36 -0.91511 0.00125 0.00078 0.00840 0.01016 -0.90495 D37 2.61356 0.00077 0.00537 -0.01663 -0.01371 2.59985 D38 -0.52618 0.00197 -0.00389 -0.01325 -0.01403 -0.54022 D39 1.24117 0.00040 -0.00245 0.00553 0.00320 1.24437 D40 -1.62008 -0.00132 -0.00044 -0.05186 -0.05469 -1.67477 D41 1.52336 -0.00012 -0.00970 -0.04849 -0.05501 1.46835 D42 -2.99246 -0.00169 -0.00826 -0.02971 -0.03778 -3.03025 D43 0.00831 -0.00014 0.00015 -0.01208 -0.01204 -0.00373 D44 -3.13077 0.00018 0.00058 -0.00471 -0.00416 -3.13494 D45 3.14128 -0.00050 0.00001 -0.00916 -0.00921 3.13207 D46 0.00220 -0.00018 0.00043 -0.00178 -0.00133 0.00086 D47 -0.01422 0.00018 -0.00020 0.01180 0.01179 -0.00243 D48 3.13598 0.00018 -0.00022 0.00046 0.00030 3.13628 D49 3.12415 -0.00014 -0.00021 0.01600 0.01603 3.14018 D50 -0.00884 -0.00013 -0.00023 0.00466 0.00454 -0.00429 D51 0.01356 0.00040 0.00074 0.00142 0.00216 0.01572 D52 -3.13054 0.00008 0.00032 -0.00596 -0.00572 -3.13626 D53 -3.13663 0.00039 0.00077 0.01273 0.01363 -3.12300 D54 0.00246 0.00007 0.00034 0.00535 0.00575 0.00821 Item Value Threshold Converged? Maximum Force 0.027048 0.000450 NO RMS Force 0.004075 0.000300 NO Maximum Displacement 0.172657 0.001800 NO RMS Displacement 0.040826 0.001200 NO Predicted change in Energy=-4.413139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770072 1.486610 0.211716 2 6 0 0.525976 0.787943 0.282707 3 6 0 0.458829 -0.607568 0.116057 4 6 0 -0.897167 -1.111526 -0.193355 5 1 0 1.817105 2.488611 0.629540 6 1 0 -0.855632 2.118123 -0.674946 7 6 0 1.757373 1.408121 0.514180 8 6 0 1.608900 -1.395758 0.220011 9 1 0 -1.107420 -2.091518 0.277660 10 6 0 2.835612 -0.771482 0.465789 11 6 0 2.909632 0.620661 0.602356 12 1 0 1.548927 -2.476540 0.112257 13 1 0 3.739713 -1.371198 0.554439 14 1 0 3.872284 1.093941 0.788614 15 16 0 -2.119370 0.117924 0.401487 16 1 0 -0.934237 2.157120 1.089678 17 1 0 -1.008512 -1.291092 -1.280319 18 8 0 -3.151087 -0.901655 0.553577 19 8 0 -2.248635 0.756665 1.765035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474081 0.000000 3 C 2.430006 1.407030 0.000000 4 C 2.632593 2.420734 1.479336 0.000000 5 H 2.805720 2.163233 3.419781 4.583166 0.000000 6 H 1.091925 2.143669 3.127760 3.265621 2.997077 7 C 2.546689 1.398048 2.430581 3.727708 1.088271 8 C 3.737328 2.438279 1.398111 2.555784 3.911443 9 H 3.594600 3.310484 2.163644 1.107450 5.445571 10 C 4.261982 2.792803 2.407962 3.805751 3.419412 11 C 3.800354 2.410804 2.784146 4.257388 2.164161 12 H 4.592843 3.425250 2.163651 2.817808 4.999223 13 H 5.350018 3.881216 3.396986 4.703965 4.312794 14 H 4.694515 3.398140 3.872873 5.345654 2.488809 15 S 1.931300 2.731463 2.693495 1.832802 4.600869 16 H 1.116848 2.158256 3.245315 3.511637 2.809180 17 H 3.162065 3.019949 2.137793 1.107309 5.090956 18 O 3.389677 4.055725 3.648205 2.383717 6.015198 19 O 2.265341 3.145909 3.451176 3.025209 4.562809 6 7 8 9 10 6 H 0.000000 7 C 2.957350 0.000000 8 C 4.384315 2.823175 0.000000 9 H 4.323416 4.528847 2.804602 0.000000 10 C 4.824560 2.432203 1.398195 4.162377 0.000000 11 C 4.248660 1.398417 2.429823 4.857782 1.400783 12 H 5.245238 3.910957 1.087795 2.689197 2.165125 13 H 5.899487 3.414075 2.157038 4.908173 1.088539 14 H 5.054122 2.155661 3.412451 5.933437 2.158405 15 S 2.599334 4.087352 4.027923 2.433313 5.034583 16 H 1.766804 2.852536 4.454975 4.329006 4.814323 17 H 3.465919 4.260997 3.018739 1.754356 4.253960 18 O 3.987159 5.424906 4.797174 2.380857 5.988758 19 O 3.122104 4.247015 4.679807 3.409809 5.465606 11 12 13 14 15 11 C 0.000000 12 H 3.418241 0.000000 13 H 2.158433 2.493361 0.000000 14 H 1.088754 4.313211 2.479783 0.000000 15 S 5.058058 4.502366 6.047292 6.082960 0.000000 16 H 4.168155 5.347174 5.880588 4.931900 2.456923 17 H 4.748802 3.144049 5.091011 5.813006 2.459229 18 O 6.249172 4.976461 6.906779 7.305162 1.458463 19 O 5.289427 5.254214 6.469440 6.207480 1.511278 16 17 18 19 16 H 0.000000 17 H 4.184803 0.000000 18 O 3.815486 2.847010 0.000000 19 O 2.035934 3.873680 2.243229 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 -0.516967 -1.368438 0.548518 2 6 0 0.764503 -0.692004 0.277986 3 6 0 0.685523 0.708404 0.166841 4 6 0 -0.661724 1.257698 0.434492 5 1 0 2.062030 -2.421746 0.214773 6 1 0 -0.552729 -1.810968 1.546109 7 6 0 1.992516 -1.340224 0.115708 8 6 0 1.818410 1.465326 -0.146762 9 1 0 -0.907179 2.123192 -0.211355 10 6 0 3.041142 0.810218 -0.322004 11 6 0 3.128326 -0.580862 -0.182411 12 1 0 1.748301 2.545617 -0.253320 13 1 0 3.931695 1.384373 -0.571362 14 1 0 4.087926 -1.077354 -0.316760 15 16 0 -1.892649 -0.071220 0.155272 16 1 0 -0.711965 -2.201209 -0.169686 17 1 0 -0.725399 1.649768 1.468106 18 8 0 -2.944484 0.892862 -0.146892 19 8 0 -2.075598 -0.969470 -1.046242 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4725171 0.6890473 0.5795813 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5168665325 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\zw4415\Year 3\computational\Zinan_Wang_EX3_P_Chele_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.010971 -0.000741 0.005935 Ang= 1.43 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) = 0.227025966572E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 1.0007 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 -0.015383361 0.008492721 -0.032450761 2 6 -0.000607059 0.001367089 -0.000031309 3 6 -0.000087487 -0.004190357 -0.002087325 4 6 0.000544073 0.002755826 -0.005732946 5 1 -0.000100928 -0.000324488 0.000331476 6 1 -0.002264660 -0.000610491 -0.001830832 7 6 -0.000892877 0.000198262 0.000898387 8 6 -0.001690410 0.001243327 -0.000238416 9 1 -0.000669963 -0.001046558 0.000579426 10 6 0.000674803 0.001455583 0.000405536 11 6 0.000483895 -0.001292548 0.000146313 12 1 0.000020174 0.000187174 -0.000123159 13 1 0.000154300 -0.000177285 -0.000135190 14 1 0.000230757 0.000118396 -0.000140356 15 16 0.052148188 -0.007302846 0.101647234 16 1 0.001171735 0.000356204 -0.000956164 17 1 -0.000820370 -0.001183106 0.001960887 18 8 -0.027204771 0.007584599 -0.044596844 19 8 -0.005706039 -0.007631502 -0.017645956 ------------------------------------------------------------------- Cartesian Forces: Max 0.101647234 RMS 0.017646939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018658420 RMS 0.002369831 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.44D-03 DEPred=-4.41D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 1.4270D+00 1.0476D+00 Trust test= 1.23D+00 RLast= 3.49D-01 DXMaxT set to 1.05D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00424 0.00554 0.00949 0.01234 0.01568 Eigenvalues --- 0.02058 0.02065 0.02084 0.02126 0.02128 Eigenvalues --- 0.02149 0.03002 0.03912 0.04712 0.05855 Eigenvalues --- 0.05952 0.07551 0.08846 0.09208 0.09925 Eigenvalues --- 0.12882 0.15999 0.16000 0.16000 0.16003 Eigenvalues --- 0.21603 0.22002 0.22672 0.22845 0.23769 Eigenvalues --- 0.24462 0.25234 0.25770 0.27740 0.32310 Eigenvalues --- 0.32442 0.32567 0.32807 0.32892 0.34838 Eigenvalues --- 0.34946 0.34953 0.35017 0.39695 0.41279 Eigenvalues --- 0.43956 0.45066 0.45837 0.46543 1.01889 Eigenvalues --- 1.48873 RFO step: Lambda=-2.72757089D-03 EMin= 4.23679691D-03 Quartic linear search produced a step of 0.70272. Iteration 1 RMS(Cart)= 0.05324257 RMS(Int)= 0.01612573 Iteration 2 RMS(Cart)= 0.00212448 RMS(Int)= 0.00076977 Iteration 3 RMS(Cart)= 0.00009161 RMS(Int)= 0.00072693 Iteration 4 RMS(Cart)= 0.00000250 RMS(Int)= 0.00072692 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78561 -0.00049 -0.00636 -0.00032 -0.00640 2.77921 R2 2.06344 0.00131 -0.00052 0.00719 0.00667 2.07011 R3 3.64963 -0.00309 -0.03371 -0.00369 -0.03756 3.61207 R4 2.11054 -0.00071 -0.01244 0.00327 -0.00917 2.10136 R5 2.65890 0.00200 0.00964 0.00296 0.01275 2.67165 R6 2.64193 -0.00028 0.00078 -0.00164 -0.00090 2.64103 R7 2.79554 -0.00107 -0.00326 -0.00332 -0.00673 2.78881 R8 2.64205 -0.00157 -0.00431 -0.00333 -0.00763 2.63442 R9 2.09278 0.00130 0.00714 0.00294 0.01008 2.10286 R10 3.46349 -0.00026 0.02043 -0.00917 0.01119 3.47468 R11 2.09251 -0.00165 -0.00280 -0.00715 -0.00994 2.08257 R12 2.05653 -0.00029 -0.00245 -0.00020 -0.00265 2.05389 R13 2.64263 0.00059 -0.00020 0.00187 0.00166 2.64428 R14 2.64221 0.00101 0.00056 0.00291 0.00351 2.64571 R15 2.05563 -0.00017 -0.00092 -0.00034 -0.00125 2.05438 R16 2.64710 -0.00098 -0.00176 -0.00305 -0.00479 2.64231 R17 2.05704 0.00021 0.00019 0.00094 0.00113 2.05817 R18 2.05745 0.00023 0.00011 0.00103 0.00114 2.05859 R19 2.75610 0.00929 0.00849 0.00090 0.00939 2.76548 R20 2.85590 -0.01866 -0.01552 -0.02064 -0.03616 2.81974 A1 1.96288 0.00035 0.03733 -0.02130 0.01348 1.97636 A2 1.84797 -0.00053 0.00295 -0.00570 -0.00400 1.84397 A3 1.95620 0.00072 0.03049 -0.01072 0.01872 1.97492 A4 2.02074 -0.00106 -0.07701 0.00167 -0.07428 1.94645 A5 1.85417 0.00010 0.00252 0.00118 0.00234 1.85651 A6 1.81886 0.00048 0.00744 0.03875 0.04527 1.86413 A7 2.00691 0.00012 0.01472 -0.00622 0.00826 2.01517 A8 2.17991 -0.00015 -0.01241 0.00423 -0.00798 2.17193 A9 2.09626 0.00003 -0.00218 0.00191 -0.00025 2.09601 A10 1.98930 -0.00050 -0.02315 0.01279 -0.01154 1.97776 A11 2.10723 -0.00064 0.00358 -0.00666 -0.00330 2.10393 A12 2.18647 0.00114 0.02071 -0.00581 0.01471 2.20118 A13 1.96766 0.00027 0.00023 0.00039 0.00171 1.96937 A14 1.89109 -0.00077 0.01212 -0.00722 0.00434 1.89543 A15 1.93128 0.00105 0.01884 0.00780 0.02551 1.95679 A16 1.90600 -0.00016 -0.02085 0.00654 -0.01509 1.89091 A17 1.82855 -0.00058 -0.01556 -0.00459 -0.02030 1.80825 A18 1.93940 0.00022 0.00490 -0.00269 0.00234 1.94175 A19 2.10172 -0.00009 0.00099 -0.00214 -0.00110 2.10061 A20 2.07876 0.00012 -0.00293 0.00350 0.00046 2.07922 A21 2.10270 -0.00003 0.00194 -0.00134 0.00066 2.10336 A22 2.07495 0.00054 -0.00407 0.00653 0.00246 2.07741 A23 2.10296 -0.00028 0.00187 -0.00322 -0.00136 2.10161 A24 2.10527 -0.00026 0.00220 -0.00331 -0.00112 2.10416 A25 2.10277 0.00016 0.00240 -0.00087 0.00152 2.10428 A26 2.09097 -0.00017 -0.00175 -0.00022 -0.00199 2.08897 A27 2.08945 0.00001 -0.00064 0.00110 0.00044 2.08989 A28 2.10592 -0.00022 0.00317 -0.00371 -0.00059 2.10533 A29 2.08811 0.00011 -0.00187 0.00198 0.00012 2.08822 A30 2.08911 0.00011 -0.00133 0.00183 0.00051 2.08962 A31 1.54840 0.00108 -0.00357 0.00939 0.00590 1.55430 A32 3.12727 -0.00290 -0.00186 -0.01360 -0.01548 3.11179 A33 1.41910 0.00204 0.00031 0.02851 0.02919 1.44829 A34 1.60743 0.00180 0.00547 0.00438 0.00952 1.61696 A35 2.25671 0.00569 0.05293 0.06245 0.11521 2.37192 A36 1.71214 -0.00417 -0.00180 -0.03728 -0.03847 1.67367 D1 -1.95285 0.00253 0.09527 0.04293 0.13997 -1.81288 D2 1.20413 0.00206 0.08792 0.04868 0.13787 1.34200 D3 0.27016 0.00103 0.02508 0.02651 0.05221 0.32237 D4 -2.85605 0.00056 0.01774 0.03226 0.05011 -2.80594 D5 2.24256 0.00165 0.04927 0.06393 0.11335 2.35591 D6 -0.88365 0.00118 0.04193 0.06968 0.11125 -0.77240 D7 -0.40844 -0.00112 -0.00549 -0.00988 -0.01566 -0.42410 D8 2.62630 0.00121 0.03119 0.15510 0.18558 2.81188 D9 1.86249 0.00415 0.04930 0.04749 0.09624 1.95873 D10 1.77937 -0.00182 -0.00910 -0.04112 -0.04918 1.73019 D11 -1.46908 0.00051 0.02759 0.12386 0.15207 -1.31701 D12 -2.23288 0.00345 0.04570 0.01626 0.06273 -2.17016 D13 -2.47448 -0.00193 -0.04419 -0.01308 -0.05700 -2.53148 D14 0.56026 0.00041 -0.00751 0.15190 0.14424 0.70450 D15 -0.20355 0.00334 0.01060 0.04429 0.05490 -0.14865 D16 0.06911 -0.00039 -0.03265 -0.03697 -0.06875 0.00036 D17 -3.09220 -0.00036 -0.00261 -0.01998 -0.02338 -3.11559 D18 -3.08707 0.00005 -0.02588 -0.04239 -0.06683 3.12929 D19 0.03481 0.00009 0.00417 -0.02541 -0.02146 0.01335 D20 -0.03153 0.00049 0.01166 0.00930 0.02134 -0.01019 D21 3.10427 0.00039 0.01365 0.01278 0.02697 3.13124 D22 3.12617 -0.00001 0.00375 0.01539 0.01909 -3.13792 D23 -0.02121 -0.00010 0.00574 0.01887 0.02471 0.00351 D24 -2.50829 0.00042 0.04498 0.02587 0.06987 -2.43842 D25 -0.39670 -0.00015 0.02728 0.02938 0.05496 -0.34174 D26 1.73357 0.00028 0.05191 0.02623 0.07739 1.81096 D27 0.65407 0.00041 0.01413 0.00798 0.02176 0.67582 D28 2.76565 -0.00015 -0.00356 0.01149 0.00685 2.77251 D29 -1.38726 0.00027 0.02106 0.00834 0.02928 -1.35798 D30 -0.02266 -0.00004 -0.01110 0.01311 0.00222 -0.02044 D31 3.11791 0.00007 -0.01408 0.01223 -0.00179 3.11612 D32 3.09686 -0.00003 0.02081 0.03234 0.05345 -3.13288 D33 -0.04576 0.00008 0.01783 0.03146 0.04944 0.00368 D34 0.45053 0.00103 -0.00474 -0.01119 -0.01553 0.43500 D35 -2.68954 0.00131 -0.00497 -0.01209 -0.01987 -2.70941 D36 -0.90495 -0.00140 0.00714 -0.04378 -0.03700 -0.94195 D37 2.59985 0.00077 -0.00963 -0.01120 -0.02008 2.57977 D38 -0.54022 0.00105 -0.00986 -0.01210 -0.02442 -0.56463 D39 1.24437 -0.00166 0.00225 -0.04379 -0.04154 1.20283 D40 -1.67477 0.00010 -0.03843 -0.01442 -0.05194 -1.72671 D41 1.46835 0.00037 -0.03866 -0.01532 -0.05628 1.41207 D42 -3.03025 -0.00234 -0.02655 -0.04702 -0.07341 -3.10365 D43 -0.00373 0.00006 -0.00846 -0.00086 -0.00927 -0.01300 D44 -3.13494 -0.00006 -0.00293 -0.01215 -0.01513 3.13312 D45 3.13207 -0.00003 -0.00647 0.00261 -0.00364 3.12843 D46 0.00086 -0.00015 -0.00094 -0.00867 -0.00950 -0.00863 D47 -0.00243 0.00001 0.00828 0.00515 0.01340 0.01097 D48 3.13628 0.00012 0.00021 0.00608 0.00621 -3.14069 D49 3.14018 -0.00010 0.01126 0.00603 0.01742 -3.12558 D50 -0.00429 0.00001 0.00319 0.00696 0.01024 0.00595 D51 0.01572 -0.00001 0.00152 -0.01132 -0.00991 0.00581 D52 -3.13626 0.00011 -0.00402 -0.00003 -0.00405 -3.14031 D53 -3.12300 -0.00012 0.00958 -0.01224 -0.00271 -3.12571 D54 0.00821 0.00000 0.00404 -0.00095 0.00314 0.01135 Item Value Threshold Converged? Maximum Force 0.018658 0.000450 NO RMS Force 0.002370 0.000300 NO Maximum Displacement 0.195080 0.001800 NO RMS Displacement 0.052796 0.001200 NO Predicted change in Energy=-2.605409D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758712 1.479928 0.211940 2 6 0 0.530697 0.777126 0.292159 3 6 0 0.475322 -0.620100 0.083691 4 6 0 -0.888768 -1.117767 -0.179942 5 1 0 1.799674 2.469863 0.732772 6 1 0 -0.891827 2.033304 -0.724052 7 6 0 1.752677 1.396518 0.568427 8 6 0 1.631098 -1.395183 0.166595 9 1 0 -1.101242 -2.084968 0.327673 10 6 0 2.852880 -0.766441 0.435067 11 6 0 2.912912 0.616768 0.630595 12 1 0 1.582292 -2.472505 0.029288 13 1 0 3.762689 -1.361483 0.501342 14 1 0 3.871072 1.091980 0.837493 15 16 0 -2.095635 0.130572 0.425058 16 1 0 -0.908611 2.213723 1.033891 17 1 0 -1.048920 -1.344110 -1.246539 18 8 0 -3.148020 -0.871441 0.598502 19 8 0 -2.347359 0.841601 1.712519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470694 0.000000 3 C 2.439140 1.413777 0.000000 4 C 2.630305 2.414204 1.475776 0.000000 5 H 2.792234 2.160972 3.423899 4.575134 0.000000 6 H 1.095457 2.152728 3.092264 3.197704 3.091455 7 C 2.537935 1.397571 2.435848 3.722757 1.086870 8 C 3.738918 2.438355 1.394075 2.558666 3.909930 9 H 3.583183 3.294854 2.165852 1.112786 5.415339 10 C 4.259055 2.792052 2.407834 3.808096 3.416362 11 C 3.794883 2.411473 2.787615 4.256566 2.164186 12 H 4.597323 3.425646 2.158644 2.825814 4.996913 13 H 5.347938 3.881132 3.395713 4.707398 4.311172 14 H 4.687933 3.399210 3.876927 5.345487 2.490024 15 S 1.911425 2.708010 2.699974 1.838723 4.554163 16 H 1.111993 2.164622 3.293737 3.545788 2.736985 17 H 3.191641 3.059808 2.148725 1.102049 5.155439 18 O 3.374487 4.042843 3.668352 2.402264 5.971768 19 O 2.276620 3.210107 3.571719 3.089987 4.561690 6 7 8 9 10 6 H 0.000000 7 C 3.011544 0.000000 8 C 4.348899 2.823092 0.000000 9 H 4.255601 4.508166 2.822664 0.000000 10 C 4.817152 2.430354 1.400051 4.169547 0.000000 11 C 4.279916 1.399293 2.430286 4.848151 1.398250 12 H 5.195295 3.910120 1.087132 2.727741 2.165572 13 H 5.889880 3.413389 2.157979 4.920510 1.089138 14 H 5.099972 2.157021 3.413733 5.922569 2.156941 15 S 2.527844 4.053725 4.035254 2.430415 5.029168 16 H 1.767257 2.822576 4.497392 4.360573 4.836195 17 H 3.421198 4.319039 3.030191 1.740618 4.287837 18 O 3.908593 5.400128 4.827093 2.394848 6.004043 19 O 3.078247 4.292689 4.818839 3.469209 5.591079 11 12 13 14 15 11 C 0.000000 12 H 3.416976 0.000000 13 H 2.156921 2.492255 0.000000 14 H 1.089359 4.312455 2.478756 0.000000 15 S 5.036286 4.523249 6.045826 6.057723 0.000000 16 H 4.161365 5.401348 5.906502 4.913477 2.473707 17 H 4.802582 3.134372 5.119275 5.872313 2.462628 18 O 6.241050 5.026257 6.928744 7.292448 1.463430 19 O 5.375087 5.409133 6.607059 6.284684 1.492141 16 17 18 19 16 H 0.000000 17 H 4.228266 0.000000 18 O 3.837025 2.834398 0.000000 19 O 2.100774 3.901193 2.194677 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 -0.525172 -1.335363 0.572288 2 6 0 0.758345 -0.680854 0.277089 3 6 0 0.713857 0.728992 0.181586 4 6 0 -0.634727 1.287026 0.400300 5 1 0 2.002764 -2.442870 0.148565 6 1 0 -0.609577 -1.672447 1.611170 7 6 0 1.964355 -1.358876 0.079522 8 6 0 1.863782 1.454996 -0.125068 9 1 0 -0.873233 2.124386 -0.292691 10 6 0 3.069998 0.769527 -0.313004 11 6 0 3.119808 -0.623895 -0.208145 12 1 0 1.822163 2.537066 -0.221242 13 1 0 3.975149 1.326073 -0.552128 14 1 0 4.065950 -1.143229 -0.355831 15 16 0 -1.871344 -0.048788 0.140907 16 1 0 -0.717490 -2.227359 -0.063232 17 1 0 -0.739360 1.739737 1.399608 18 8 0 -2.931304 0.903999 -0.191221 19 8 0 -2.189487 -1.017758 -0.948298 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4878352 0.6859758 0.5741631 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2387432621 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\zw4415\Year 3\computational\Zinan_Wang_EX3_P_Chele_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.009840 -0.001891 0.005837 Ang= 1.33 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) = 0.197268838932E-01 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 1.0006 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 -0.016595980 0.002986386 -0.035348018 2 6 0.003667625 0.000276468 -0.000281692 3 6 -0.001961074 0.003088349 0.001083353 4 6 -0.004229046 -0.000001036 -0.001493993 5 1 0.000095371 0.000484395 0.000276279 6 1 0.001797438 0.001711672 -0.000491963 7 6 -0.001421939 -0.001020751 -0.000531091 8 6 -0.000513739 0.000111373 -0.000203092 9 1 0.000563367 0.000431929 -0.000063206 10 6 0.000707002 0.000143027 0.000501740 11 6 0.001062799 -0.000558635 -0.000040891 12 1 0.000248633 -0.000333955 -0.000342389 13 1 -0.000026099 -0.000120648 -0.000258507 14 1 -0.000049008 0.000082824 0.000153923 15 16 0.034845448 -0.008400988 0.091241862 16 1 0.000107788 -0.000795113 0.000263164 17 1 -0.000341028 -0.000078991 -0.000243956 18 8 -0.020260471 -0.001922223 -0.049425383 19 8 0.002302912 0.003915918 -0.004796140 ------------------------------------------------------------------- Cartesian Forces: Max 0.091241862 RMS 0.015731892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010028071 RMS 0.001531507 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.98D-03 DEPred=-2.61D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 1.7618D+00 1.4976D+00 Trust test= 1.14D+00 RLast= 4.99D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00308 0.00525 0.00986 0.01264 0.01551 Eigenvalues --- 0.02057 0.02061 0.02084 0.02127 0.02128 Eigenvalues --- 0.02148 0.02913 0.03486 0.04700 0.05854 Eigenvalues --- 0.05982 0.08437 0.08850 0.09298 0.10645 Eigenvalues --- 0.12218 0.15999 0.16000 0.16003 0.16006 Eigenvalues --- 0.19772 0.22001 0.22628 0.23037 0.24041 Eigenvalues --- 0.24237 0.25050 0.26261 0.28316 0.32252 Eigenvalues --- 0.32552 0.32574 0.32814 0.32942 0.34862 Eigenvalues --- 0.34952 0.34960 0.35016 0.39741 0.41316 Eigenvalues --- 0.43974 0.45067 0.45874 0.46504 1.04099 Eigenvalues --- 1.44815 RFO step: Lambda=-3.06863259D-03 EMin= 3.07976532D-03 Quartic linear search produced a step of 0.30292. Iteration 1 RMS(Cart)= 0.04571499 RMS(Int)= 0.04456099 Iteration 2 RMS(Cart)= 0.00425312 RMS(Int)= 0.01189882 Iteration 3 RMS(Cart)= 0.00164141 RMS(Int)= 0.00295326 Iteration 4 RMS(Cart)= 0.00036580 RMS(Int)= 0.00294279 Iteration 5 RMS(Cart)= 0.00000340 RMS(Int)= 0.00294279 Iteration 6 RMS(Cart)= 0.00000012 RMS(Int)= 0.00294279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77921 0.00157 -0.00194 0.01404 0.01304 2.79225 R2 2.07011 0.00107 0.00202 0.00760 0.00962 2.07974 R3 3.61207 -0.00256 -0.01138 -0.02787 -0.03903 3.57304 R4 2.10136 -0.00034 -0.00278 -0.00156 -0.00434 2.09702 R5 2.67165 -0.00006 0.00386 0.00398 0.00670 2.67835 R6 2.64103 -0.00062 -0.00027 -0.00314 -0.00343 2.63760 R7 2.78881 0.00117 -0.00204 0.00246 -0.00113 2.78768 R8 2.63442 0.00055 -0.00231 0.00027 -0.00219 2.63223 R9 2.10286 -0.00051 0.00305 0.00193 0.00498 2.10784 R10 3.47468 -0.00419 0.00339 -0.01035 -0.00593 3.46876 R11 2.08257 0.00030 -0.00301 -0.00277 -0.00578 2.07679 R12 2.05389 0.00052 -0.00080 0.00063 -0.00017 2.05372 R13 2.64428 0.00100 0.00050 0.00212 0.00277 2.64705 R14 2.64571 0.00052 0.00106 0.00164 0.00272 2.64844 R15 2.05438 0.00036 -0.00038 0.00087 0.00049 2.05488 R16 2.64231 -0.00024 -0.00145 -0.00171 -0.00300 2.63931 R17 2.05817 0.00003 0.00034 0.00052 0.00086 2.05903 R18 2.05859 0.00002 0.00035 0.00034 0.00068 2.05927 R19 2.76548 0.01003 0.00284 0.00131 0.00415 2.76964 R20 2.81974 -0.00266 -0.01095 -0.02272 -0.03367 2.78607 A1 1.97636 -0.00131 0.00408 -0.02070 -0.01589 1.96048 A2 1.84397 -0.00128 -0.00121 -0.00739 -0.00914 1.83483 A3 1.97492 0.00090 0.00567 0.00198 0.00619 1.98111 A4 1.94645 0.00229 -0.02250 0.01662 -0.00531 1.94114 A5 1.85651 -0.00026 0.00071 0.00142 0.00235 1.85886 A6 1.86413 -0.00017 0.01371 0.01052 0.02358 1.88771 A7 2.01517 -0.00154 0.00250 -0.01073 -0.00852 2.00665 A8 2.17193 0.00129 -0.00242 0.01025 0.00833 2.18026 A9 2.09601 0.00025 -0.00008 0.00057 0.00025 2.09626 A10 1.97776 0.00229 -0.00350 0.01152 0.00545 1.98321 A11 2.10393 -0.00057 -0.00100 -0.00475 -0.00510 2.09883 A12 2.20118 -0.00173 0.00446 -0.00707 -0.00123 2.19995 A13 1.96937 -0.00008 0.00052 -0.00391 -0.00080 1.96857 A14 1.89543 -0.00266 0.00131 -0.01401 -0.01121 1.88422 A15 1.95679 0.00158 0.00773 0.01211 0.01634 1.97313 A16 1.89091 0.00144 -0.00457 0.00867 0.00144 1.89235 A17 1.80825 -0.00035 -0.00615 -0.00367 -0.00958 1.79867 A18 1.94175 0.00024 0.00071 0.00161 0.00396 1.94571 A19 2.10061 -0.00008 -0.00033 -0.00139 -0.00163 2.09898 A20 2.07922 0.00037 0.00014 0.00309 0.00304 2.08226 A21 2.10336 -0.00029 0.00020 -0.00170 -0.00141 2.10194 A22 2.07741 0.00054 0.00075 0.00451 0.00482 2.08223 A23 2.10161 -0.00005 -0.00041 -0.00054 -0.00073 2.10088 A24 2.10416 -0.00050 -0.00034 -0.00397 -0.00409 2.10007 A25 2.10428 -0.00028 0.00046 -0.00127 -0.00093 2.10335 A26 2.08897 -0.00003 -0.00060 -0.00105 -0.00160 2.08737 A27 2.08989 0.00031 0.00013 0.00235 0.00254 2.09243 A28 2.10533 -0.00031 -0.00018 -0.00195 -0.00213 2.10320 A29 2.08822 0.00005 0.00004 0.00010 0.00012 2.08835 A30 2.08962 0.00026 0.00015 0.00187 0.00201 2.09164 A31 1.55430 0.00307 0.00179 0.01592 0.01521 1.56951 A32 3.11179 -0.00242 -0.00469 -0.05339 -0.05303 3.05876 A33 1.44829 -0.00370 0.00884 -0.03778 -0.02077 1.42752 A34 1.61696 -0.00067 0.00288 0.03639 0.02958 1.64654 A35 2.37192 0.00268 0.03490 0.06946 0.10565 2.47757 A36 1.67367 0.00210 -0.01165 0.00758 0.00273 1.67640 D1 -1.81288 -0.00090 0.04240 0.02916 0.07181 -1.74106 D2 1.34200 -0.00089 0.04176 0.02206 0.06369 1.40569 D3 0.32237 0.00028 0.01582 0.03229 0.04994 0.37231 D4 -2.80594 0.00029 0.01518 0.02519 0.04182 -2.76412 D5 2.35591 -0.00025 0.03434 0.04148 0.07607 2.43199 D6 -0.77240 -0.00024 0.03370 0.03438 0.06796 -0.70444 D7 -0.42410 -0.00082 -0.00474 -0.01889 -0.02637 -0.45048 D8 2.81188 0.00186 0.05622 0.27875 0.33235 -3.13896 D9 1.95873 0.00188 0.02915 0.05459 0.08201 2.04074 D10 1.73019 -0.00191 -0.01490 -0.03928 -0.05467 1.67552 D11 -1.31701 0.00077 0.04606 0.25836 0.30405 -1.01296 D12 -2.17016 0.00079 0.01900 0.03420 0.05371 -2.11644 D13 -2.53148 -0.00111 -0.01727 -0.02269 -0.04078 -2.57227 D14 0.70450 0.00157 0.04369 0.27496 0.31794 1.02244 D15 -0.14865 0.00159 0.01663 0.05080 0.06760 -0.08105 D16 0.00036 -0.00062 -0.02083 -0.03632 -0.05629 -0.05593 D17 -3.11559 -0.00030 -0.00708 -0.02430 -0.03233 3.13527 D18 3.12929 -0.00062 -0.02024 -0.02947 -0.04853 3.08077 D19 0.01335 -0.00030 -0.00650 -0.01745 -0.02457 -0.01122 D20 -0.01019 0.00017 0.00647 0.01835 0.02528 0.01508 D21 3.13124 0.00017 0.00817 0.01814 0.02688 -3.12507 D22 -3.13792 0.00019 0.00578 0.01101 0.01683 -3.12110 D23 0.00351 0.00019 0.00749 0.01080 0.01843 0.02193 D24 -2.43842 0.00073 0.02116 0.02571 0.04389 -2.39453 D25 -0.34174 0.00068 0.01665 0.02458 0.03762 -0.30413 D26 1.81096 0.00016 0.02344 0.02483 0.04561 1.85657 D27 0.67582 0.00041 0.00659 0.01296 0.01823 0.69406 D28 2.77251 0.00036 0.00208 0.01183 0.01196 2.78446 D29 -1.35798 -0.00016 0.00887 0.01208 0.01995 -1.33803 D30 -0.02044 0.00018 0.00067 0.01105 0.01251 -0.00793 D31 3.11612 0.00019 -0.00054 0.01226 0.01240 3.12852 D32 -3.13288 0.00048 0.01619 0.02442 0.03957 -3.09330 D33 0.00368 0.00049 0.01498 0.02563 0.03946 0.04314 D34 0.43500 -0.00012 -0.00471 -0.00209 -0.00281 0.43219 D35 -2.70941 -0.00043 -0.00602 -0.01597 -0.03633 -2.74574 D36 -0.94195 0.00261 -0.01121 0.05127 0.03884 -0.90311 D37 2.57977 -0.00096 -0.00608 -0.01011 -0.00971 2.57006 D38 -0.56463 -0.00127 -0.00740 -0.02398 -0.04323 -0.60787 D39 1.20283 0.00177 -0.01258 0.04326 0.03193 1.23476 D40 -1.72671 -0.00043 -0.01573 -0.00874 -0.01827 -1.74498 D41 1.41207 -0.00074 -0.01705 -0.02262 -0.05179 1.36028 D42 -3.10365 0.00230 -0.02224 0.04462 0.02337 -3.08028 D43 -0.01300 0.00002 -0.00281 0.00178 -0.00074 -0.01374 D44 3.13312 0.00000 -0.00458 -0.00218 -0.00676 3.12636 D45 3.12843 0.00002 -0.00110 0.00158 0.00086 3.12930 D46 -0.00863 0.00000 -0.00288 -0.00239 -0.00516 -0.01379 D47 0.01097 0.00004 0.00406 0.00165 0.00528 0.01624 D48 -3.14069 0.00006 0.00188 0.00410 0.00574 -3.13495 D49 -3.12558 0.00003 0.00528 0.00043 0.00538 -3.12020 D50 0.00595 0.00005 0.00310 0.00288 0.00585 0.01179 D51 0.00581 -0.00014 -0.00300 -0.00812 -0.01126 -0.00545 D52 -3.14031 -0.00012 -0.00123 -0.00416 -0.00523 3.13764 D53 -3.12571 -0.00016 -0.00082 -0.01055 -0.01171 -3.13742 D54 0.01135 -0.00014 0.00095 -0.00659 -0.00568 0.00567 Item Value Threshold Converged? Maximum Force 0.010028 0.000450 NO RMS Force 0.001532 0.000300 NO Maximum Displacement 0.181839 0.001800 NO RMS Displacement 0.043392 0.001200 NO Predicted change in Energy=-2.095419D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767027 1.469592 0.208965 2 6 0 0.531974 0.772193 0.306535 3 6 0 0.481002 -0.623941 0.067762 4 6 0 -0.883540 -1.135009 -0.162424 5 1 0 1.786339 2.453261 0.815191 6 1 0 -0.897113 1.977748 -0.758539 7 6 0 1.747410 1.386176 0.612932 8 6 0 1.643971 -1.388495 0.124164 9 1 0 -1.080215 -2.096131 0.368360 10 6 0 2.864184 -0.761020 0.409710 11 6 0 2.914700 0.613008 0.654987 12 1 0 1.605228 -2.461677 -0.046726 13 1 0 3.777787 -1.353480 0.448864 14 1 0 3.868881 1.089024 0.879569 15 16 0 -2.070285 0.121972 0.454839 16 1 0 -0.915210 2.241091 0.992712 17 1 0 -1.076449 -1.388299 -1.214282 18 8 0 -3.164877 -0.836456 0.631902 19 8 0 -2.384542 0.937826 1.641958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477596 0.000000 3 C 2.441392 1.417322 0.000000 4 C 2.633524 2.420955 1.475178 0.000000 5 H 2.802641 2.158275 3.425161 4.578173 0.000000 6 H 1.100550 2.151752 3.057901 3.169352 3.147008 7 C 2.548047 1.395758 2.437534 3.725513 1.086781 8 C 3.740155 2.436877 1.392918 2.556306 3.906004 9 H 3.582998 3.290936 2.166818 1.115423 5.395716 10 C 4.266336 2.792954 2.411488 3.809546 3.414347 11 C 3.806283 2.413326 2.792447 4.260323 2.164577 12 H 4.598679 3.425578 2.157375 2.822658 4.993227 13 H 5.355616 3.882531 3.397979 4.706312 4.311767 14 H 4.699595 3.400544 3.882139 5.349540 2.490435 15 S 1.890771 2.686361 2.686128 1.835587 4.520876 16 H 1.109696 2.173209 3.318636 3.568387 2.715676 17 H 3.207634 3.093160 2.157205 1.098988 5.203066 18 O 3.353568 4.044790 3.695382 2.434047 5.947300 19 O 2.225443 3.211985 3.623334 3.131365 4.514015 6 7 8 9 10 6 H 0.000000 7 C 3.037169 0.000000 8 C 4.309044 2.819289 0.000000 9 H 4.230829 4.492409 2.825167 0.000000 10 C 4.797188 2.428773 1.401492 4.164435 0.000000 11 C 4.288413 1.400758 2.429514 4.835384 1.396663 12 H 5.145569 3.906576 1.087393 2.741811 2.164610 13 H 5.865969 3.413952 2.158664 4.915099 1.089593 14 H 5.117415 2.158711 3.414522 5.907631 2.157046 15 S 2.508491 4.024675 4.023252 2.430575 5.013053 16 H 1.771032 2.822172 4.525226 4.385035 4.861726 17 H 3.401490 4.360115 3.031851 1.733724 4.308064 18 O 3.872444 5.391755 4.866987 2.449908 6.033625 19 O 3.009363 4.281698 4.893300 3.539521 5.652755 11 12 13 14 15 11 C 0.000000 12 H 3.414792 0.000000 13 H 2.157425 2.488719 0.000000 14 H 1.089720 4.311568 2.481860 0.000000 15 S 5.013108 4.520642 6.031331 6.032353 0.000000 16 H 4.175275 5.435905 5.936407 4.922153 2.472685 17 H 4.840317 3.115561 5.131362 5.914189 2.460608 18 O 6.250019 5.084858 6.964295 7.296750 1.465628 19 O 5.400146 5.506954 6.681905 6.301539 1.474323 16 17 18 19 16 H 0.000000 17 H 4.250798 0.000000 18 O 3.829162 2.841559 0.000000 19 O 2.068564 3.908973 2.185684 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 -0.548042 -1.304534 0.590955 2 6 0 0.750676 -0.676517 0.271245 3 6 0 0.726918 0.738169 0.188168 4 6 0 -0.617795 1.318355 0.365040 5 1 0 1.958363 -2.456622 0.095560 6 1 0 -0.630255 -1.576991 1.654072 7 6 0 1.941313 -1.370877 0.051277 8 6 0 1.892738 1.443938 -0.099882 9 1 0 -0.833428 2.138179 -0.359915 10 6 0 3.089147 0.741063 -0.296746 11 6 0 3.112318 -0.653563 -0.225002 12 1 0 1.874223 2.528501 -0.176065 13 1 0 4.005189 1.288726 -0.516163 14 1 0 4.047962 -1.189218 -0.383538 15 16 0 -1.849098 -0.019143 0.111330 16 1 0 -0.746566 -2.230191 0.012014 17 1 0 -0.750437 1.807837 1.340022 18 8 0 -2.941985 0.898261 -0.223388 19 8 0 -2.235904 -1.075779 -0.841312 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5069102 0.6863050 0.5710711 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2372455711 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\zw4415\Year 3\computational\Zinan_Wang_EX3_P_Chele_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.008884 -0.000550 0.003606 Ang= 1.10 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) = 0.164322297890E-01 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 1.0005 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 -0.002029742 -0.002426237 -0.041056092 2 6 0.000466143 0.000587988 -0.001427106 3 6 0.000120101 0.004465067 0.002667769 4 6 -0.006896634 0.000073503 0.003519983 5 1 0.000173219 0.000759135 0.000126478 6 1 0.002019949 0.001922549 0.001565456 7 6 -0.001347036 -0.000581762 -0.000990673 8 6 -0.000139691 -0.000678075 -0.000172341 9 1 0.001012952 0.001241627 -0.000714273 10 6 0.000375207 -0.000334598 0.000127644 11 6 0.000646152 -0.000142427 -0.000254523 12 1 0.000200168 -0.000363386 -0.000258345 13 1 -0.000223504 0.000067139 -0.000122708 14 1 -0.000280188 -0.000004966 0.000290702 15 16 0.019247521 -0.002284064 0.073746747 16 1 0.000077745 -0.000119811 0.000415358 17 1 -0.000204210 0.000355737 -0.001704889 18 8 -0.010996348 -0.007803263 -0.047785197 19 8 -0.002221807 0.005265845 0.012026010 ------------------------------------------------------------------- Cartesian Forces: Max 0.073746747 RMS 0.013419095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013070874 RMS 0.002255017 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.29D-03 DEPred=-2.10D-03 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.30D-01 DXNew= 2.5186D+00 1.8892D+00 Trust test= 1.57D+00 RLast= 6.30D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -5.15903 0.00008 0.00515 0.01063 0.01274 Eigenvalues --- 0.01576 0.02060 0.02069 0.02084 0.02127 Eigenvalues --- 0.02128 0.02154 0.03209 0.04692 0.05763 Eigenvalues --- 0.05957 0.07684 0.08753 0.08977 0.09281 Eigenvalues --- 0.09758 0.12068 0.15979 0.15999 0.16000 Eigenvalues --- 0.16002 0.16561 0.22000 0.22616 0.23203 Eigenvalues --- 0.24114 0.24456 0.25019 0.25456 0.32112 Eigenvalues --- 0.32479 0.32489 0.32773 0.32860 0.34835 Eigenvalues --- 0.34947 0.34951 0.35015 0.39570 0.41280 Eigenvalues --- 0.43968 0.45055 0.45835 0.46406 0.71609 Eigenvalues --- 1.37298 RFO step: Lambda=-5.15909576D+00 EMin=-5.15903141D+00 I= 1 Eig= -5.16D+00 Dot1= 1.09D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.09D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.80D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06613507 RMS(Int)= 0.01595589 Iteration 2 RMS(Cart)= 0.01460834 RMS(Int)= 0.00247966 Iteration 3 RMS(Cart)= 0.00025468 RMS(Int)= 0.00246432 Iteration 4 RMS(Cart)= 0.00000266 RMS(Int)= 0.00246432 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00246432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79225 -0.00140 0.00000 -0.07762 -0.07698 2.71527 R2 2.07974 -0.00073 0.00000 -0.04713 -0.04713 2.03261 R3 3.57304 0.00391 0.00000 0.17306 0.17289 3.74593 R4 2.09702 0.00020 0.00000 0.01578 0.01578 2.11280 R5 2.67835 -0.00048 0.00000 -0.01021 -0.01081 2.66754 R6 2.63760 -0.00089 0.00000 -0.00650 -0.00649 2.63111 R7 2.78768 0.00237 0.00000 0.03315 0.03216 2.81985 R8 2.63223 0.00064 0.00000 0.00325 0.00319 2.63542 R9 2.10784 -0.00159 0.00000 -0.02841 -0.02841 2.07944 R10 3.46876 -0.00663 0.00000 -0.06432 -0.06339 3.40537 R11 2.07679 0.00159 0.00000 0.03364 0.03364 2.11042 R12 2.05372 0.00078 0.00000 0.00645 0.00645 2.06017 R13 2.64705 0.00062 0.00000 -0.01028 -0.01021 2.63684 R14 2.64844 0.00003 0.00000 -0.01312 -0.01313 2.63530 R15 2.05488 0.00039 0.00000 0.00070 0.00070 2.05557 R16 2.63931 0.00025 0.00000 0.01273 0.01278 2.65209 R17 2.05903 -0.00023 0.00000 -0.00669 -0.00669 2.05234 R18 2.05927 -0.00019 0.00000 -0.00550 -0.00550 2.05377 R19 2.76964 0.00754 0.00000 -0.05543 -0.05543 2.71421 R20 2.78607 0.01307 0.00000 0.35850 0.35850 3.14456 A1 1.96048 -0.00037 0.00000 0.02225 0.02330 1.98378 A2 1.83483 -0.00201 0.00000 -0.01890 -0.01882 1.81601 A3 1.98111 0.00044 0.00000 -0.01130 -0.01226 1.96884 A4 1.94114 0.00260 0.00000 0.01020 0.01046 1.95160 A5 1.85886 -0.00089 0.00000 -0.01606 -0.01605 1.84281 A6 1.88771 0.00041 0.00000 0.01484 0.01441 1.90212 A7 2.00665 -0.00049 0.00000 0.02750 0.02770 2.03435 A8 2.18026 0.00028 0.00000 -0.02664 -0.02662 2.15364 A9 2.09626 0.00021 0.00000 -0.00086 -0.00107 2.09519 A10 1.98321 0.00166 0.00000 -0.01293 -0.01423 1.96898 A11 2.09883 0.00017 0.00000 0.01882 0.01928 2.11810 A12 2.19995 -0.00181 0.00000 -0.00489 -0.00422 2.19572 A13 1.96857 0.00092 0.00000 0.02386 0.02576 1.99433 A14 1.88422 -0.00174 0.00000 0.02255 0.02421 1.90843 A15 1.97313 -0.00035 0.00000 -0.04846 -0.05110 1.92203 A16 1.89235 0.00042 0.00000 -0.02341 -0.02589 1.86645 A17 1.79867 0.00000 0.00000 0.00942 0.01001 1.80868 A18 1.94571 0.00092 0.00000 0.01587 0.01731 1.96302 A19 2.09898 0.00017 0.00000 0.00657 0.00659 2.10557 A20 2.08226 -0.00005 0.00000 -0.01097 -0.01101 2.07125 A21 2.10194 -0.00012 0.00000 0.00440 0.00442 2.10636 A22 2.08223 -0.00021 0.00000 -0.01935 -0.01953 2.06270 A23 2.10088 0.00029 0.00000 0.00861 0.00870 2.10957 A24 2.10007 -0.00008 0.00000 0.01073 0.01082 2.11089 A25 2.10335 -0.00020 0.00000 0.00243 0.00237 2.10571 A26 2.08737 0.00001 0.00000 0.00092 0.00095 2.08832 A27 2.09243 0.00019 0.00000 -0.00335 -0.00332 2.08911 A28 2.10320 0.00007 0.00000 0.00997 0.00998 2.11318 A29 2.08835 -0.00019 0.00000 -0.00615 -0.00615 2.08219 A30 2.09164 0.00012 0.00000 -0.00382 -0.00382 2.08781 A31 1.56951 0.00189 0.00000 -0.02923 -0.03155 1.53795 A32 3.05876 -0.00896 0.00000 -0.17791 -0.17579 2.88298 A33 1.42752 -0.00065 0.00000 0.07298 0.08375 1.51128 A34 1.64654 0.00598 0.00000 0.18692 0.18199 1.82853 A35 2.47757 -0.00030 0.00000 -0.08597 -0.08547 2.39210 A36 1.67640 -0.00305 0.00000 -0.14303 -0.12773 1.54867 D1 -1.74106 -0.00162 0.00000 -0.02044 -0.02041 -1.76147 D2 1.40569 -0.00162 0.00000 -0.02028 -0.02056 1.38514 D3 0.37231 0.00004 0.00000 -0.00762 -0.00679 0.36552 D4 -2.76412 0.00004 0.00000 -0.00746 -0.00694 -2.77106 D5 2.43199 -0.00050 0.00000 -0.00768 -0.00752 2.42447 D6 -0.70444 -0.00050 0.00000 -0.00753 -0.00767 -0.71211 D7 -0.45048 -0.00136 0.00000 -0.00973 -0.01108 -0.46155 D8 -3.13896 0.00359 0.00000 0.04929 0.04527 -3.09369 D9 2.04074 -0.00200 0.00000 -0.10512 -0.10482 1.93592 D10 1.67552 -0.00161 0.00000 0.01109 0.01110 1.68663 D11 -1.01296 0.00334 0.00000 0.07010 0.06745 -0.94551 D12 -2.11644 -0.00225 0.00000 -0.08431 -0.08264 -2.19909 D13 -2.57227 -0.00098 0.00000 0.00625 0.00631 -2.56596 D14 1.02244 0.00397 0.00000 0.06526 0.06265 1.08509 D15 -0.08105 -0.00162 0.00000 -0.08915 -0.08744 -0.16849 D16 -0.05593 -0.00012 0.00000 0.01377 0.01401 -0.04192 D17 3.13527 -0.00058 0.00000 -0.00662 -0.00764 3.12762 D18 3.08077 -0.00012 0.00000 0.01353 0.01407 3.09484 D19 -0.01122 -0.00058 0.00000 -0.00686 -0.00758 -0.01880 D20 0.01508 0.00016 0.00000 -0.00107 -0.00070 0.01439 D21 -3.12507 0.00024 0.00000 0.00088 0.00137 -3.12370 D22 -3.12110 0.00016 0.00000 -0.00097 -0.00093 -3.12202 D23 0.02193 0.00024 0.00000 0.00098 0.00114 0.02307 D24 -2.39453 -0.00095 0.00000 -0.04275 -0.04525 -2.43978 D25 -0.30413 -0.00102 0.00000 -0.04219 -0.04471 -0.34884 D26 1.85657 -0.00134 0.00000 -0.03815 -0.04010 1.81647 D27 0.69406 -0.00038 0.00000 -0.02018 -0.02168 0.67238 D28 2.78446 -0.00046 0.00000 -0.01962 -0.02114 2.76332 D29 -1.33803 -0.00078 0.00000 -0.01559 -0.01653 -1.35456 D30 -0.00793 0.00053 0.00000 0.00860 0.00933 0.00140 D31 3.12852 0.00045 0.00000 0.00615 0.00677 3.13528 D32 -3.09330 -0.00010 0.00000 -0.01440 -0.01512 -3.10842 D33 0.04314 -0.00019 0.00000 -0.01685 -0.01768 0.02546 D34 0.43219 0.00083 0.00000 0.01922 0.02130 0.45349 D35 -2.74574 -0.00348 0.00000 -0.06359 -0.07171 -2.81745 D36 -0.90311 -0.00068 0.00000 -0.08936 -0.09122 -0.99433 D37 2.57006 0.00115 0.00000 0.04771 0.05135 2.62141 D38 -0.60787 -0.00316 0.00000 -0.03510 -0.04167 -0.64953 D39 1.23476 -0.00036 0.00000 -0.06087 -0.06117 1.17359 D40 -1.74498 0.00187 0.00000 0.05407 0.05743 -1.68755 D41 1.36028 -0.00244 0.00000 -0.02874 -0.03558 1.32470 D42 -3.08028 0.00037 0.00000 -0.05451 -0.05509 -3.13537 D43 -0.01374 0.00014 0.00000 0.00277 0.00297 -0.01076 D44 3.12636 0.00010 0.00000 0.00265 0.00265 3.12901 D45 3.12930 0.00021 0.00000 0.00472 0.00503 3.13433 D46 -0.01379 0.00018 0.00000 0.00460 0.00471 -0.00908 D47 0.01624 -0.00016 0.00000 -0.00484 -0.00511 0.01113 D48 -3.13495 -0.00014 0.00000 -0.00525 -0.00542 -3.14037 D49 -3.12020 -0.00008 0.00000 -0.00238 -0.00254 -3.12275 D50 0.01179 -0.00006 0.00000 -0.00279 -0.00285 0.00895 D51 -0.00545 -0.00018 0.00000 -0.00101 -0.00112 -0.00657 D52 3.13764 -0.00014 0.00000 -0.00089 -0.00080 3.13685 D53 -3.13742 -0.00020 0.00000 -0.00062 -0.00084 -3.13826 D54 0.00567 -0.00016 0.00000 -0.00051 -0.00051 0.00516 Item Value Threshold Converged? Maximum Force 0.013071 0.000450 NO RMS Force 0.002255 0.000300 NO Maximum Displacement 0.472630 0.001800 NO RMS Displacement 0.072543 0.001200 NO Predicted change in Energy=-9.362896D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718508 1.465010 0.173785 2 6 0 0.533041 0.767820 0.283829 3 6 0 0.498113 -0.628210 0.077662 4 6 0 -0.880890 -1.142395 -0.168551 5 1 0 1.772995 2.473289 0.761484 6 1 0 -0.849513 1.971152 -0.766212 7 6 0 1.737880 1.398459 0.582519 8 6 0 1.657185 -1.400888 0.144318 9 1 0 -1.100871 -2.101088 0.324778 10 6 0 2.862522 -0.757496 0.423524 11 6 0 2.899623 0.628012 0.643962 12 1 0 1.620223 -2.476997 -0.010122 13 1 0 3.779924 -1.336033 0.479890 14 1 0 3.847533 1.111661 0.864660 15 16 0 -2.081978 0.052158 0.446093 16 1 0 -0.847303 2.250835 0.958588 17 1 0 -1.019154 -1.367025 -1.253743 18 8 0 -3.303559 -0.691684 0.577952 19 8 0 -2.425045 0.800805 1.892063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436857 0.000000 3 C 2.423010 1.411604 0.000000 4 C 2.634791 2.419249 1.492198 0.000000 5 H 2.751292 2.162005 3.422314 4.580528 0.000000 6 H 1.075610 2.112356 3.047114 3.170545 3.076288 7 C 2.491051 1.392321 2.428845 3.725318 1.090193 8 C 3.722654 2.446723 1.394604 2.570317 3.924735 9 H 3.589716 3.301815 2.187964 1.100390 5.419848 10 C 4.222047 2.787936 2.393067 3.809440 3.426260 11 C 3.743328 2.397906 2.768762 4.252857 2.165213 12 H 4.587255 3.434707 2.164451 2.839336 5.012389 13 H 5.308054 3.873873 3.381285 4.709687 4.314857 14 H 4.631511 3.382522 3.855533 5.339127 2.483623 15 S 1.982260 2.716031 2.693605 1.802042 4.563131 16 H 1.118046 2.135412 3.297738 3.575694 2.637100 17 H 3.185694 3.054668 2.149555 1.116789 5.158027 18 O 3.390747 4.115356 3.834974 2.574827 5.985159 19 O 2.511158 3.367161 3.725451 3.225922 4.658214 6 7 8 9 10 6 H 0.000000 7 C 2.973492 0.000000 8 C 4.299215 2.834585 0.000000 9 H 4.223338 4.513510 2.851267 0.000000 10 C 4.758172 2.436851 1.394542 4.186106 0.000000 11 C 4.224765 1.395353 2.430994 4.853228 1.403425 12 H 5.143666 3.922273 1.087763 2.767277 2.165188 13 H 5.824254 3.414370 2.150078 4.942826 1.086052 14 H 5.045861 2.147672 3.410193 5.924520 2.158378 15 S 2.582865 4.052462 4.022903 2.369337 5.010402 16 H 1.747331 2.747934 4.502286 4.405140 4.806158 17 H 3.377853 4.315205 3.019687 1.742772 4.272255 18 O 3.862617 5.457547 5.029909 2.627232 6.168366 19 O 3.304307 4.404775 4.956477 3.553984 5.704671 11 12 13 14 15 11 C 0.000000 12 H 3.421369 0.000000 13 H 2.158547 2.491228 0.000000 14 H 1.086811 4.313307 2.478674 0.000000 15 S 5.018676 4.506778 6.024127 6.037950 0.000000 16 H 4.095363 5.420285 5.874182 4.831980 2.573180 17 H 4.789391 3.121689 5.102705 5.857999 2.456240 18 O 6.342351 5.270371 7.113405 7.380540 1.436296 19 O 5.471718 5.543148 6.712820 6.363758 1.664030 16 17 18 19 16 H 0.000000 17 H 4.244156 0.000000 18 O 3.851817 3.004945 0.000000 19 O 2.337356 4.070886 2.173982 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 -0.470045 -1.292108 0.664363 2 6 0 0.773497 -0.665900 0.309365 3 6 0 0.754870 0.738332 0.166492 4 6 0 -0.604505 1.321836 0.362135 5 1 0 1.976722 -2.458330 0.192283 6 1 0 -0.542034 -1.548963 1.706371 7 6 0 1.955463 -1.372060 0.102354 8 6 0 1.909055 1.450021 -0.159508 9 1 0 -0.853334 2.133432 -0.338047 10 6 0 3.092731 0.736288 -0.344559 11 6 0 3.112640 -0.661297 -0.218218 12 1 0 1.884394 2.531529 -0.273358 13 1 0 4.005961 1.266687 -0.597927 14 1 0 4.043493 -1.201232 -0.370342 15 16 0 -1.844952 0.034417 0.135859 16 1 0 -0.650309 -2.244455 0.107079 17 1 0 -0.672869 1.809020 1.364728 18 8 0 -3.070797 0.744637 -0.100442 19 8 0 -2.281083 -1.040765 -1.056941 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4706131 0.6640342 0.5640652 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 337.8642533429 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\zw4415\Year 3\computational\Zinan_Wang_EX3_P_Chele_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001612 -0.002928 -0.002416 Ang= 0.47 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) = 0.393667130369E-01 A.U. after 18 cycles NFock= 17 Conv=0.60D-08 -V/T= 1.0012 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 -0.054411586 -0.003844982 -0.010197914 2 6 0.016853500 -0.012691944 0.000653089 3 6 -0.011824080 -0.002851696 0.001012407 4 6 -0.006857391 -0.004257775 -0.002463405 5 1 0.000147908 -0.000745080 0.000031232 6 1 -0.003255195 0.004862644 -0.009245134 7 6 0.006488288 0.001784758 0.000651000 8 6 -0.005104332 -0.000022410 -0.000094645 9 1 0.004113285 -0.007239384 0.002137419 10 6 0.003666002 0.004960743 0.001429864 11 6 0.003899933 -0.004052546 -0.000396751 12 1 0.000005601 0.000167840 -0.000121721 13 1 0.001763620 -0.000636987 0.000037625 14 1 0.001885455 0.000205935 0.000640261 15 16 0.014203451 0.082834433 0.152616045 16 1 -0.006385367 -0.006903577 0.000210701 17 1 -0.000922748 0.001818163 0.004184492 18 8 -0.013838408 -0.023102550 -0.061555619 19 8 0.049572061 -0.030285586 -0.079528946 ------------------------------------------------------------------- Cartesian Forces: Max 0.152616045 RMS 0.029250706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092952771 RMS 0.012303434 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 ITU= 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.86544. Iteration 1 RMS(Cart)= 0.05556957 RMS(Int)= 0.01588118 Iteration 2 RMS(Cart)= 0.01331242 RMS(Int)= 0.00109303 Iteration 3 RMS(Cart)= 0.00052629 RMS(Int)= 0.00028486 Iteration 4 RMS(Cart)= 0.00000311 RMS(Int)= 0.00028484 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71527 0.03171 0.06663 0.00000 0.06655 2.78182 R2 2.03261 0.01076 0.04079 0.00000 0.04079 2.07340 R3 3.74593 -0.04216 -0.14962 0.00000 -0.14960 3.59633 R4 2.11280 -0.00397 -0.01365 0.00000 -0.01365 2.09915 R5 2.66754 0.00750 0.00935 0.00000 0.00941 2.67696 R6 2.63111 0.01063 0.00562 0.00000 0.00562 2.63673 R7 2.81985 -0.00466 -0.02783 0.00000 -0.02773 2.79211 R8 2.63542 0.00030 -0.00276 0.00000 -0.00275 2.63267 R9 2.07944 0.00644 0.02459 0.00000 0.02459 2.10402 R10 3.40537 -0.00719 0.05486 0.00000 0.05477 3.46014 R11 2.11042 -0.00432 -0.02911 0.00000 -0.02911 2.08131 R12 2.06017 -0.00072 -0.00558 0.00000 -0.00558 2.05459 R13 2.63684 0.00451 0.00884 0.00000 0.00883 2.64567 R14 2.63530 0.00601 0.01137 0.00000 0.01137 2.64667 R15 2.05557 -0.00015 -0.00060 0.00000 -0.00060 2.05497 R16 2.65209 -0.00333 -0.01106 0.00000 -0.01107 2.64102 R17 2.05234 0.00183 0.00579 0.00000 0.00579 2.05813 R18 2.05377 0.00187 0.00476 0.00000 0.00476 2.05853 R19 2.71421 0.01808 0.04797 0.00000 0.04797 2.76218 R20 3.14456 -0.09295 -0.31026 0.00000 -0.31026 2.83431 A1 1.98378 0.00470 -0.02017 0.00000 -0.02027 1.96351 A2 1.81601 -0.01137 0.01628 0.00000 0.01629 1.83230 A3 1.96884 0.00675 0.01061 0.00000 0.01070 1.97954 A4 1.95160 0.00163 -0.00905 0.00000 -0.00912 1.94249 A5 1.84281 -0.00013 0.01389 0.00000 0.01389 1.85670 A6 1.90212 -0.00159 -0.01247 0.00000 -0.01240 1.88972 A7 2.03435 -0.00292 -0.02397 0.00000 -0.02398 2.01037 A8 2.15364 0.00630 0.02304 0.00000 0.02303 2.17666 A9 2.09519 -0.00339 0.00093 0.00000 0.00095 2.09614 A10 1.96898 0.00544 0.01231 0.00000 0.01245 1.98143 A11 2.11810 -0.00216 -0.01668 0.00000 -0.01673 2.10137 A12 2.19572 -0.00333 0.00366 0.00000 0.00359 2.19931 A13 1.99433 -0.00122 -0.02229 0.00000 -0.02253 1.97180 A14 1.90843 -0.01369 -0.02095 0.00000 -0.02112 1.88732 A15 1.92203 0.00712 0.04422 0.00000 0.04452 1.96655 A16 1.86645 0.01155 0.02241 0.00000 0.02271 1.88917 A17 1.80868 -0.00217 -0.00866 0.00000 -0.00873 1.79996 A18 1.96302 -0.00075 -0.01498 0.00000 -0.01518 1.94784 A19 2.10557 -0.00103 -0.00570 0.00000 -0.00571 2.09987 A20 2.07125 0.00245 0.00953 0.00000 0.00953 2.08079 A21 2.10636 -0.00142 -0.00382 0.00000 -0.00382 2.10253 A22 2.06270 0.00381 0.01690 0.00000 0.01692 2.07962 A23 2.10957 -0.00192 -0.00753 0.00000 -0.00754 2.10204 A24 2.11089 -0.00188 -0.00936 0.00000 -0.00937 2.10152 A25 2.10571 0.00048 -0.00205 0.00000 -0.00204 2.10367 A26 2.08832 0.00015 -0.00082 0.00000 -0.00083 2.08750 A27 2.08911 -0.00063 0.00287 0.00000 0.00287 2.09198 A28 2.11318 -0.00119 -0.00863 0.00000 -0.00864 2.10454 A29 2.08219 0.00127 0.00533 0.00000 0.00533 2.08752 A30 2.08781 -0.00008 0.00331 0.00000 0.00331 2.09112 A31 1.53795 0.02381 0.02731 0.00000 0.02757 1.56552 A32 2.88298 -0.01050 0.15213 0.00000 0.15207 3.03505 A33 1.51128 -0.02494 -0.07248 0.00000 -0.07375 1.43752 A34 1.82853 -0.01584 -0.15750 0.00000 -0.15706 1.67146 A35 2.39210 -0.01130 0.07397 0.00000 0.07391 2.46601 A36 1.54867 0.02612 0.11054 0.00000 0.10881 1.65748 D1 -1.76147 0.00058 0.01766 0.00000 0.01762 -1.74385 D2 1.38514 0.00233 0.01779 0.00000 0.01781 1.40295 D3 0.36552 -0.00239 0.00587 0.00000 0.00573 0.37125 D4 -2.77106 -0.00063 0.00600 0.00000 0.00592 -2.76514 D5 2.42447 -0.00780 0.00651 0.00000 0.00646 2.43093 D6 -0.71211 -0.00604 0.00664 0.00000 0.00665 -0.70546 D7 -0.46155 0.00095 0.00959 0.00000 0.00981 -0.45175 D8 -3.09369 0.01110 -0.03918 0.00000 -0.03893 -3.13262 D9 1.93592 -0.01055 0.09072 0.00000 0.09075 2.02667 D10 1.68663 0.00028 -0.00961 0.00000 -0.00953 1.67710 D11 -0.94551 0.01042 -0.05837 0.00000 -0.05827 -1.00378 D12 -2.19909 -0.01123 0.07152 0.00000 0.07141 -2.12767 D13 -2.56596 0.00009 -0.00546 0.00000 -0.00539 -2.57135 D14 1.08509 0.01023 -0.05422 0.00000 -0.05413 1.03097 D15 -0.16849 -0.01142 0.07567 0.00000 0.07556 -0.09293 D16 -0.04192 0.00033 -0.01213 0.00000 -0.01215 -0.05407 D17 3.12762 0.00192 0.00661 0.00000 0.00675 3.13438 D18 3.09484 -0.00133 -0.01218 0.00000 -0.01225 3.08258 D19 -0.01880 0.00025 0.00656 0.00000 0.00665 -0.01216 D20 0.01439 -0.00124 0.00060 0.00000 0.00054 0.01493 D21 -3.12370 -0.00144 -0.00118 0.00000 -0.00125 -3.12496 D22 -3.12202 0.00057 0.00080 0.00000 0.00080 -3.12122 D23 0.02307 0.00038 -0.00098 0.00000 -0.00099 0.02207 D24 -2.43978 0.00215 0.03916 0.00000 0.03946 -2.40032 D25 -0.34884 0.00628 0.03869 0.00000 0.03903 -0.30981 D26 1.81647 0.00081 0.03470 0.00000 0.03495 1.85142 D27 0.67238 0.00052 0.01876 0.00000 0.01894 0.69132 D28 2.76332 0.00465 0.01830 0.00000 0.01850 2.78182 D29 -1.35456 -0.00083 0.01430 0.00000 0.01442 -1.34014 D30 0.00140 -0.00065 -0.00807 0.00000 -0.00816 -0.00676 D31 3.13528 -0.00046 -0.00586 0.00000 -0.00593 3.12935 D32 -3.10842 0.00100 0.01308 0.00000 0.01318 -3.09524 D33 0.02546 0.00119 0.01530 0.00000 0.01541 0.04087 D34 0.45349 0.00042 -0.01844 0.00000 -0.01874 0.43475 D35 -2.81745 -0.00657 0.06206 0.00000 0.06307 -2.75438 D36 -0.99433 0.00950 0.07895 0.00000 0.07915 -0.91519 D37 2.62141 -0.00209 -0.04444 0.00000 -0.04491 2.57649 D38 -0.64953 -0.00907 0.03606 0.00000 0.03689 -0.61264 D39 1.17359 0.00700 0.05294 0.00000 0.05297 1.22655 D40 -1.68755 0.00163 -0.04970 0.00000 -0.05014 -1.73770 D41 1.32470 -0.00535 0.03080 0.00000 0.03166 1.35636 D42 -3.13537 0.01072 0.04768 0.00000 0.04774 -3.08764 D43 -0.01076 -0.00051 -0.00257 0.00000 -0.00260 -0.01336 D44 3.12901 0.00002 -0.00229 0.00000 -0.00229 3.12672 D45 3.13433 -0.00071 -0.00436 0.00000 -0.00440 3.12993 D46 -0.00908 -0.00018 -0.00407 0.00000 -0.00409 -0.01317 D47 0.01113 0.00057 0.00442 0.00000 0.00446 0.01559 D48 -3.14037 0.00028 0.00469 0.00000 0.00471 -3.13566 D49 -3.12275 0.00038 0.00220 0.00000 0.00222 -3.12052 D50 0.00895 0.00008 0.00246 0.00000 0.00247 0.01142 D51 -0.00657 0.00003 0.00097 0.00000 0.00099 -0.00559 D52 3.13685 -0.00050 0.00069 0.00000 0.00067 3.13752 D53 -3.13826 0.00032 0.00073 0.00000 0.00076 -3.13750 D54 0.00516 -0.00021 0.00044 0.00000 0.00044 0.00560 Item Value Threshold Converged? Maximum Force 0.092953 0.000450 NO RMS Force 0.012303 0.000300 NO Maximum Displacement 0.409654 0.001800 NO RMS Displacement 0.063113 0.001200 NO Predicted change in Energy=-2.904201D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760580 1.468848 0.205328 2 6 0 0.532103 0.771533 0.303937 3 6 0 0.483493 -0.624498 0.068460 4 6 0 -0.882942 -1.136188 -0.164132 5 1 0 1.784266 2.455739 0.809751 6 1 0 -0.890881 1.977479 -0.758077 7 6 0 1.746025 1.387731 0.609785 8 6 0 1.646081 -1.389988 0.125699 9 1 0 -1.082379 -2.097362 0.361254 10 6 0 2.864198 -0.760363 0.410873 11 6 0 2.912697 0.615067 0.653849 12 1 0 1.607763 -2.463464 -0.043751 13 1 0 3.778423 -1.350857 0.451932 14 1 0 3.865960 1.092099 0.878272 15 16 0 -2.071740 0.111994 0.453486 16 1 0 -0.906315 2.241661 0.989830 17 1 0 -1.068901 -1.385334 -1.220726 18 8 0 -3.185728 -0.818586 0.625426 19 8 0 -2.389326 0.921872 1.675284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472074 0.000000 3 C 2.438964 1.416585 0.000000 4 C 2.633949 2.420918 1.477522 0.000000 5 H 2.795626 2.158776 3.424819 4.578689 0.000000 6 H 1.097194 2.146407 3.056526 3.169820 3.137392 7 C 2.540322 1.395295 2.436408 3.725666 1.087240 8 C 3.737821 2.438214 1.393149 2.558198 3.908534 9 H 3.584093 3.292475 2.169565 1.113400 5.399031 10 C 4.260358 2.792277 2.409038 3.809585 3.415944 11 C 3.797773 2.411254 2.789307 4.259444 2.164656 12 H 4.597191 3.426826 2.158326 2.824848 4.995816 13 H 5.349214 3.881369 3.395763 4.706797 4.312177 14 H 4.690380 3.398121 3.878606 5.348266 2.489510 15 S 1.903096 2.690234 2.686983 1.831025 4.526461 16 H 1.110820 2.168127 3.315924 3.569599 2.705085 17 H 3.205472 3.088671 2.156571 1.101384 5.197812 18 O 3.360086 4.056365 3.716323 2.455014 5.954496 19 O 2.261142 3.230780 3.636788 3.144559 4.529985 6 7 8 9 10 6 H 0.000000 7 C 3.028551 0.000000 8 C 4.307792 2.821356 0.000000 9 H 4.230119 4.495276 2.828491 0.000000 10 C 4.791956 2.429853 1.400557 4.167194 0.000000 11 C 4.279826 1.400027 2.429712 4.837718 1.397568 12 H 5.145431 3.908699 1.087443 2.744982 2.164686 13 H 5.860404 3.414003 2.157507 4.918626 1.089116 14 H 5.107747 2.157223 3.413940 5.909825 2.157222 15 S 2.518402 4.028308 4.023132 2.422518 5.012615 16 H 1.767826 2.812213 4.522203 4.387850 4.854288 17 H 3.399154 4.354821 3.030513 1.734885 4.303716 18 O 3.872775 5.402802 4.891074 2.475708 6.054009 19 O 3.046455 4.295747 4.902083 3.542676 5.659343 11 12 13 14 15 11 C 0.000000 12 H 3.415677 0.000000 13 H 2.157570 2.489048 0.000000 14 H 1.089329 4.311799 2.481423 0.000000 15 S 5.013765 4.518736 6.030285 6.033020 0.000000 16 H 4.164558 5.433883 5.928093 4.910046 2.486234 17 H 4.834124 3.116434 5.127915 5.907311 2.459811 18 O 6.264739 5.111846 6.986616 7.310332 1.461681 19 O 5.408225 5.512921 6.686030 6.308154 1.499850 16 17 18 19 16 H 0.000000 17 H 4.250657 0.000000 18 O 3.833226 2.865386 0.000000 19 O 2.100240 3.931106 2.183037 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 -0.537457 -1.302772 0.600991 2 6 0 0.753845 -0.674893 0.276475 3 6 0 0.730855 0.738561 0.185187 4 6 0 -0.615864 1.319353 0.364346 5 1 0 1.960808 -2.456868 0.108798 6 1 0 -0.618275 -1.572985 1.661315 7 6 0 1.943277 -1.370944 0.058269 8 6 0 1.895186 1.445092 -0.108091 9 1 0 -0.835782 2.137796 -0.357768 10 6 0 3.089841 0.740649 -0.303327 11 6 0 3.112483 -0.654487 -0.224081 12 1 0 1.875921 2.529311 -0.189525 13 1 0 4.005554 1.286000 -0.527463 14 1 0 4.047455 -1.190785 -0.381712 15 16 0 -1.848328 -0.011608 0.114893 16 1 0 -0.733624 -2.232130 0.025029 17 1 0 -0.740319 1.809031 1.343004 18 8 0 -2.961871 0.878141 -0.208959 19 8 0 -2.240815 -1.074015 -0.868365 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5030295 0.6832682 0.5699758 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 339.8950367102 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_Chele_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000500 -0.000390 -0.000396 Ang= 0.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001101 0.002545 0.002022 Ang= -0.39 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) = 0.157131267322E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0005 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 -0.010116815 -0.003469336 -0.036446562 2 6 0.002342771 -0.000986863 -0.001195144 3 6 -0.001528869 0.003519462 0.002453791 4 6 -0.007326985 -0.000419991 0.002989680 5 1 0.000161353 0.000560017 0.000111568 6 1 0.001348449 0.002294147 0.000170740 7 6 -0.000330256 -0.000294330 -0.000783329 8 6 -0.000834696 -0.000569616 -0.000166909 9 1 0.001398883 0.000161257 -0.000309569 10 6 0.000815717 0.000381811 0.000313002 11 6 0.001064106 -0.000688783 -0.000289642 12 1 0.000176932 -0.000294658 -0.000240722 13 1 0.000042142 -0.000031596 -0.000104174 14 1 0.000015133 0.000023617 0.000337814 15 16 0.017192927 0.013815568 0.088282848 16 1 -0.001083450 -0.001335702 0.000460808 17 1 -0.000239383 0.000589899 -0.000914989 18 8 -0.010636478 -0.010511830 -0.050045340 19 8 0.007538518 -0.002743074 -0.004623868 ------------------------------------------------------------------- Cartesian Forces: Max 0.088282848 RMS 0.014895614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008911803 RMS 0.002285260 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 ITU= 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00013 0.00518 0.01065 0.01274 0.01576 Eigenvalues --- 0.02060 0.02069 0.02084 0.02127 0.02128 Eigenvalues --- 0.02154 0.03187 0.04692 0.05686 0.05942 Eigenvalues --- 0.06815 0.07956 0.08789 0.09295 0.09729 Eigenvalues --- 0.10986 0.13350 0.15998 0.16000 0.16001 Eigenvalues --- 0.16005 0.21843 0.22002 0.22622 0.24049 Eigenvalues --- 0.24455 0.24893 0.25378 0.32073 0.32448 Eigenvalues --- 0.32484 0.32688 0.32834 0.34834 0.34947 Eigenvalues --- 0.34950 0.35012 0.37599 0.40376 0.41818 Eigenvalues --- 0.43993 0.45181 0.45935 0.46709 0.81672 Eigenvalues --- 1.37467 RFO step: Lambda=-9.66791472D-03 EMin= 1.33220205D-04 Quartic linear search produced a step of -0.00197. Iteration 1 RMS(Cart)= 0.05372357 RMS(Int)= 0.06583548 Iteration 2 RMS(Cart)= 0.01331114 RMS(Int)= 0.03398656 Iteration 3 RMS(Cart)= 0.01203083 RMS(Int)= 0.01151327 Iteration 4 RMS(Cart)= 0.00266121 RMS(Int)= 0.01129791 Iteration 5 RMS(Cart)= 0.00012951 RMS(Int)= 0.01129737 Iteration 6 RMS(Cart)= 0.00000740 RMS(Int)= 0.01129736 Iteration 7 RMS(Cart)= 0.00000039 RMS(Int)= 0.01129736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78182 0.00270 0.00002 0.01009 0.00990 2.79172 R2 2.07340 0.00075 0.00001 0.00368 0.00369 2.07709 R3 3.59633 -0.00429 -0.00005 -0.02674 -0.02046 3.57587 R4 2.09915 -0.00046 0.00000 -0.00240 -0.00241 2.09674 R5 2.67696 0.00070 0.00000 0.00725 -0.00450 2.67246 R6 2.63673 0.00060 0.00000 -0.00607 -0.00599 2.63074 R7 2.79211 0.00138 -0.00001 0.01241 0.00442 2.79654 R8 2.63267 0.00056 0.00000 -0.00079 -0.00121 2.63146 R9 2.10402 -0.00054 0.00001 -0.00288 -0.00287 2.10115 R10 3.46014 -0.00734 0.00002 -0.05706 -0.04801 3.41213 R11 2.08131 0.00078 -0.00001 0.00343 0.00342 2.08474 R12 2.05459 0.00058 0.00000 0.00342 0.00342 2.05801 R13 2.64567 0.00115 0.00000 0.00314 0.00356 2.64922 R14 2.64667 0.00082 0.00000 0.00145 0.00138 2.64805 R15 2.05497 0.00032 0.00000 0.00186 0.00186 2.05683 R16 2.64102 -0.00024 0.00000 -0.00074 -0.00041 2.64061 R17 2.05813 0.00005 0.00000 -0.00058 -0.00058 2.05755 R18 2.05853 0.00009 0.00000 -0.00039 -0.00039 2.05814 R19 2.76218 0.00891 0.00001 -0.01705 -0.01703 2.74514 R20 2.83431 -0.00684 -0.00010 0.05925 0.05915 2.89346 A1 1.96351 0.00038 -0.00001 -0.03222 -0.03001 1.93350 A2 1.83230 -0.00343 0.00000 -0.03417 -0.02451 1.80779 A3 1.97954 0.00148 0.00000 0.01829 0.01080 1.99034 A4 1.94249 0.00246 0.00000 0.02740 0.02578 1.96827 A5 1.85670 -0.00074 0.00000 0.00029 0.00124 1.85794 A6 1.88972 -0.00002 0.00000 0.02386 0.01906 1.90878 A7 2.01037 -0.00077 -0.00001 -0.01456 -0.01799 1.99238 A8 2.17666 0.00106 0.00001 0.01506 0.01782 2.19449 A9 2.09614 -0.00030 0.00000 -0.00039 -0.00001 2.09613 A10 1.98143 0.00209 0.00000 0.01581 0.00677 1.98820 A11 2.10137 -0.00012 -0.00001 -0.00364 -0.00026 2.10111 A12 2.19931 -0.00197 0.00000 -0.01257 -0.00671 2.19260 A13 1.97180 0.00073 -0.00001 0.00460 0.00768 1.97948 A14 1.88732 -0.00380 -0.00001 -0.03363 -0.01782 1.86950 A15 1.96655 0.00086 0.00001 0.01313 0.00054 1.96709 A16 1.88917 0.00212 0.00001 0.00867 -0.00191 1.88726 A17 1.79996 -0.00033 0.00000 -0.00534 -0.00298 1.79697 A18 1.94784 0.00075 0.00000 0.01510 0.01602 1.96386 A19 2.09987 0.00000 0.00000 -0.00070 -0.00030 2.09956 A20 2.08079 0.00028 0.00000 0.00311 0.00232 2.08311 A21 2.10253 -0.00028 0.00000 -0.00241 -0.00202 2.10052 A22 2.07962 0.00032 0.00001 0.00369 0.00193 2.08155 A23 2.10204 0.00000 0.00000 0.00125 0.00213 2.10417 A24 2.10152 -0.00032 0.00000 -0.00493 -0.00405 2.09747 A25 2.10367 -0.00010 0.00000 -0.00152 -0.00252 2.10115 A26 2.08750 0.00002 0.00000 -0.00188 -0.00139 2.08611 A27 2.09198 0.00008 0.00000 0.00345 0.00394 2.09592 A28 2.10454 -0.00009 0.00000 -0.00143 -0.00198 2.10256 A29 2.08752 0.00000 0.00000 -0.00114 -0.00089 2.08664 A30 2.09112 0.00009 0.00000 0.00257 0.00282 2.09394 A31 1.56552 0.00558 0.00001 0.03318 0.01102 1.57654 A32 3.03505 -0.00885 0.00005 -0.19387 -0.16513 2.86992 A33 1.43752 -0.00500 -0.00002 -0.02901 0.00055 1.43808 A34 1.67146 0.00207 -0.00005 0.11577 0.04717 1.71863 A35 2.46601 -0.00199 0.00002 0.10853 0.11308 2.57909 A36 1.65748 0.00184 0.00004 -0.01790 0.02608 1.68356 D1 -1.74385 -0.00142 0.00001 0.07897 0.07782 -1.66603 D2 1.40295 -0.00109 0.00001 0.05343 0.05143 1.45438 D3 0.37125 -0.00042 0.00000 0.07217 0.07755 0.44880 D4 -2.76514 -0.00009 0.00000 0.04663 0.05116 -2.71398 D5 2.43093 -0.00183 0.00000 0.08925 0.09073 2.52166 D6 -0.70546 -0.00150 0.00000 0.06371 0.06434 -0.64112 D7 -0.45175 -0.00097 0.00000 -0.06427 -0.07003 -0.52177 D8 -3.13262 0.00470 -0.00001 0.45193 0.43409 -2.69853 D9 2.02667 -0.00336 0.00003 0.04474 0.04344 2.07011 D10 1.67710 -0.00128 0.00000 -0.10935 -0.10763 1.56947 D11 -1.00378 0.00438 -0.00002 0.40684 0.39649 -0.60728 D12 -2.12767 -0.00368 0.00002 -0.00035 0.00584 -2.12183 D13 -2.57135 -0.00080 0.00000 -0.07920 -0.07873 -2.65008 D14 1.03097 0.00486 -0.00002 0.43699 0.42539 1.45635 D15 -0.09293 -0.00319 0.00002 0.02981 0.03474 -0.05819 D16 -0.05407 -0.00010 0.00000 -0.06036 -0.05785 -0.11192 D17 3.13438 -0.00018 0.00000 -0.05134 -0.05344 3.08094 D18 3.08258 -0.00040 0.00000 -0.03604 -0.03303 3.04955 D19 -0.01216 -0.00048 0.00000 -0.02702 -0.02862 -0.04078 D20 0.01493 -0.00009 0.00000 0.04110 0.04225 0.05718 D21 -3.12496 -0.00005 0.00000 0.03997 0.04131 -3.08365 D22 -3.12122 0.00025 0.00000 0.01442 0.01446 -3.10676 D23 0.02207 0.00029 0.00000 0.01330 0.01352 0.03560 D24 -2.40032 -0.00032 0.00001 0.02180 0.01249 -2.38783 D25 -0.30981 0.00023 0.00001 0.01276 0.00280 -0.30701 D26 1.85142 -0.00097 0.00001 0.01659 0.01072 1.86214 D27 0.69132 -0.00016 0.00001 0.01253 0.00804 0.69936 D28 2.78182 0.00038 0.00001 0.00349 -0.00165 2.78017 D29 -1.34014 -0.00082 0.00000 0.00732 0.00627 -1.33387 D30 -0.00676 0.00035 0.00000 0.02026 0.02225 0.01549 D31 3.12935 0.00030 0.00000 0.02311 0.02491 -3.12892 D32 -3.09524 0.00013 0.00000 0.02963 0.02680 -3.06844 D33 0.04087 0.00008 0.00000 0.03248 0.02947 0.07034 D34 0.43475 0.00063 -0.00001 0.03098 0.04021 0.47496 D35 -2.75438 -0.00385 0.00002 -0.10529 -0.13714 -2.89152 D36 -0.91519 0.00104 0.00002 0.06663 0.06071 -0.85447 D37 2.57649 0.00051 -0.00001 0.02151 0.03777 2.61426 D38 -0.61264 -0.00398 0.00001 -0.11476 -0.13958 -0.75222 D39 1.22655 0.00091 0.00002 0.05717 0.05827 1.28483 D40 -1.73770 0.00171 -0.00001 0.02796 0.04154 -1.69616 D41 1.35636 -0.00278 0.00001 -0.10831 -0.13582 1.22054 D42 -3.08764 0.00212 0.00001 0.06361 0.06204 -3.02559 D43 -0.01336 0.00002 0.00000 0.00669 0.00743 -0.00594 D44 3.12672 0.00008 0.00000 -0.00167 -0.00161 3.12511 D45 3.12993 0.00006 0.00000 0.00556 0.00649 3.13642 D46 -0.01317 0.00012 0.00000 -0.00280 -0.00255 -0.01572 D47 0.01559 -0.00003 0.00000 -0.00024 -0.00129 0.01430 D48 -3.13566 -0.00007 0.00000 0.00588 0.00532 -3.13033 D49 -3.12052 0.00002 0.00000 -0.00311 -0.00397 -3.12449 D50 0.01142 -0.00002 0.00000 0.00301 0.00265 0.01407 D51 -0.00559 -0.00016 0.00000 -0.01341 -0.01370 -0.01928 D52 3.13752 -0.00021 0.00000 -0.00503 -0.00462 3.13290 D53 -3.13750 -0.00011 0.00000 -0.01952 -0.02032 3.12536 D54 0.00560 -0.00017 0.00000 -0.01114 -0.01124 -0.00564 Item Value Threshold Converged? Maximum Force 0.008912 0.000450 NO RMS Force 0.002285 0.000300 NO Maximum Displacement 0.165704 0.001800 NO RMS Displacement 0.046471 0.001200 NO Predicted change in Energy=-7.083418D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771175 1.449465 0.193842 2 6 0 0.532327 0.767449 0.328714 3 6 0 0.487190 -0.622809 0.073523 4 6 0 -0.879859 -1.150966 -0.131961 5 1 0 1.773981 2.443724 0.878335 6 1 0 -0.879170 1.889793 -0.807444 7 6 0 1.740842 1.379507 0.649482 8 6 0 1.655173 -1.380779 0.093032 9 1 0 -1.064332 -2.114884 0.390637 10 6 0 2.873610 -0.754126 0.386833 11 6 0 2.914251 0.612787 0.674034 12 1 0 1.625313 -2.448811 -0.114541 13 1 0 3.790912 -1.340664 0.392872 14 1 0 3.863862 1.091344 0.909429 15 16 0 -2.028286 0.075476 0.529261 16 1 0 -0.926407 2.275107 0.918626 17 1 0 -1.086805 -1.398011 -1.187035 18 8 0 -3.223794 -0.748923 0.566283 19 8 0 -2.415412 0.992705 1.692557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477314 0.000000 3 C 2.427402 1.414205 0.000000 4 C 2.623014 2.426274 1.479863 0.000000 5 H 2.816896 2.157241 3.421576 4.580978 0.000000 6 H 1.099148 2.131393 2.992693 3.114882 3.191849 7 C 2.553965 1.392127 2.431593 3.725859 1.089050 8 C 3.729291 2.435407 1.392509 2.555351 3.906103 9 H 3.581795 3.295602 2.175791 1.111879 5.392104 10 C 4.263510 2.792879 2.410479 3.809876 3.417163 11 C 3.809591 2.411789 2.788895 4.260953 2.166630 12 H 4.586373 3.425700 2.159855 2.821452 4.994477 13 H 5.351362 3.881576 3.395863 4.703992 4.315702 14 H 4.703603 3.397243 3.878012 5.349330 2.489478 15 S 1.892268 2.660035 2.650079 1.805619 4.493071 16 H 1.109547 2.179206 3.333223 3.583836 2.705947 17 H 3.180340 3.099725 2.160417 1.103195 5.216203 18 O 3.314658 4.057618 3.745680 2.478551 5.938698 19 O 2.271186 3.255760 3.695437 3.206573 4.507708 6 7 8 9 10 6 H 0.000000 7 C 3.040969 0.000000 8 C 4.234429 2.817118 0.000000 9 H 4.184151 4.488516 2.832523 0.000000 10 C 4.743412 2.429925 1.401286 4.166421 0.000000 11 C 4.267969 1.401909 2.428404 4.832145 1.397350 12 H 5.057275 3.905521 1.088426 2.756974 2.163695 13 H 5.803988 3.415841 2.157057 4.916586 1.088810 14 H 5.107008 2.158199 3.414118 5.902215 2.158579 15 S 2.529623 3.990148 3.984827 2.397103 4.973642 16 H 1.769185 2.826439 4.551007 4.423779 4.888680 17 H 3.316151 4.368408 3.026104 1.733049 4.310050 18 O 3.787771 5.402291 4.942421 2.561246 6.100047 19 O 3.068356 4.302566 4.976099 3.630086 5.721021 11 12 13 14 15 11 C 0.000000 12 H 3.414176 0.000000 13 H 2.159528 2.485010 0.000000 14 H 1.089123 4.311880 2.487331 0.000000 15 S 4.973765 4.487237 5.990587 5.991154 0.000000 16 H 4.192110 5.467551 5.966852 4.934375 2.490807 17 H 4.849261 3.100001 5.127525 5.924622 2.450148 18 O 6.288200 5.183337 7.041757 7.330702 1.452667 19 O 5.439396 5.606879 6.756645 6.328688 1.531154 16 17 18 19 16 H 0.000000 17 H 4.236902 0.000000 18 O 3.814039 2.839395 0.000000 19 O 2.112027 3.971494 2.226037 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 -0.558153 -1.255800 0.650565 2 6 0 0.745727 -0.670427 0.276811 3 6 0 0.738520 0.739960 0.173215 4 6 0 -0.604963 1.344820 0.311762 5 1 0 1.924778 -2.468646 0.103792 6 1 0 -0.612792 -1.425835 1.735105 7 6 0 1.922689 -1.380613 0.056777 8 6 0 1.915315 1.432071 -0.101043 9 1 0 -0.804944 2.151013 -0.427383 10 6 0 3.103566 0.714264 -0.291868 11 6 0 3.104737 -0.681478 -0.224863 12 1 0 1.915279 2.518326 -0.169754 13 1 0 4.028207 1.251707 -0.496079 14 1 0 4.030595 -1.233018 -0.382278 15 16 0 -1.810789 0.027335 0.046290 16 1 0 -0.770059 -2.232336 0.168313 17 1 0 -0.744007 1.856223 1.279322 18 8 0 -2.992870 0.852262 -0.133775 19 8 0 -2.282013 -1.141208 -0.823702 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5157567 0.6828778 0.5682015 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 339.6294741630 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\zw4415\Year 3\computational\Zinan_Wang_EX3_P_Chele_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.010191 -0.000630 0.002650 Ang= 1.21 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) = 0.394856958343E-02 A.U. after 17 cycles NFock= 16 Conv=0.98D-08 -V/T= 1.0001 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 -0.003519582 -0.011989163 -0.031501793 2 6 -0.000698905 0.001972280 -0.002547119 3 6 0.001616783 -0.002014731 0.002094375 4 6 -0.004590229 -0.003508140 0.010260413 5 1 0.000145913 -0.000003509 -0.000280616 6 1 -0.001053461 0.002311644 0.000919557 7 6 0.001943424 0.001534330 0.000175261 8 6 -0.000138612 -0.001656527 0.000165921 9 1 0.002988884 -0.002075933 -0.001100683 10 6 0.000382625 0.000910243 -0.000153916 11 6 -0.000078771 -0.000470732 -0.000684511 12 1 -0.000072941 0.000054049 0.000088664 13 1 0.000203813 0.000078001 0.000246988 14 1 0.000104958 -0.000062443 0.000473581 15 16 -0.009379851 0.057074705 0.077990815 16 1 -0.001630583 -0.001706635 0.000482515 17 1 -0.001019440 0.001352812 -0.000932328 18 8 -0.002003308 -0.011410675 -0.040545033 19 8 0.016799283 -0.030389575 -0.015152092 ------------------------------------------------------------------- Cartesian Forces: Max 0.077990815 RMS 0.015668156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033963929 RMS 0.005064380 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.18D-02 DEPred=-7.08D-03 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 8.51D-01 DXNew= 3.1772D+00 2.5535D+00 Trust test= 1.66D+00 RLast= 8.51D-01 DXMaxT set to 2.55D+00 ITU= 1 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.09643 0.00492 0.00916 0.01163 0.01360 Eigenvalues --- 0.01627 0.02060 0.02070 0.02085 0.02127 Eigenvalues --- 0.02128 0.02152 0.03338 0.04458 0.05152 Eigenvalues --- 0.05569 0.05966 0.06567 0.08648 0.09052 Eigenvalues --- 0.09830 0.11360 0.15428 0.15999 0.16000 Eigenvalues --- 0.16004 0.16055 0.21998 0.22327 0.22629 Eigenvalues --- 0.24092 0.24474 0.24961 0.31896 0.32388 Eigenvalues --- 0.32452 0.32662 0.32772 0.34806 0.34940 Eigenvalues --- 0.34949 0.35010 0.35926 0.39340 0.41520 Eigenvalues --- 0.43839 0.45082 0.45891 0.46508 0.59323 Eigenvalues --- 1.36651 RFO step: Lambda=-1.11104863D-01 EMin=-9.64273192D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10921723 RMS(Int)= 0.03046544 Iteration 2 RMS(Cart)= 0.02828163 RMS(Int)= 0.01354906 Iteration 3 RMS(Cart)= 0.00226065 RMS(Int)= 0.01339476 Iteration 4 RMS(Cart)= 0.00008836 RMS(Int)= 0.01339454 Iteration 5 RMS(Cart)= 0.00000495 RMS(Int)= 0.01339454 Iteration 6 RMS(Cart)= 0.00000026 RMS(Int)= 0.01339454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79172 0.00324 0.00000 0.05422 0.05286 2.84457 R2 2.07709 0.00019 0.00000 0.00852 0.00852 2.08561 R3 3.57587 -0.00734 0.00000 -0.19569 -0.18995 3.38592 R4 2.09674 -0.00073 0.00000 -0.01777 -0.01777 2.07897 R5 2.67246 0.00310 0.00000 0.05711 0.04848 2.72095 R6 2.63074 0.00217 0.00000 0.02141 0.02166 2.65240 R7 2.79654 0.00102 0.00000 0.01230 0.00718 2.80371 R8 2.63146 0.00053 0.00000 0.00350 0.00348 2.63494 R9 2.10115 0.00079 0.00000 0.02984 0.02984 2.13099 R10 3.41213 -0.00089 0.00000 0.12695 0.13335 3.54547 R11 2.08474 0.00078 0.00000 -0.00411 -0.00411 2.08062 R12 2.05801 -0.00006 0.00000 -0.00974 -0.00974 2.04827 R13 2.64922 0.00043 0.00000 -0.00891 -0.00887 2.64035 R14 2.64805 0.00100 0.00000 0.00364 0.00342 2.65146 R15 2.05683 -0.00007 0.00000 -0.00526 -0.00526 2.05157 R16 2.64061 0.00015 0.00000 0.00212 0.00192 2.64253 R17 2.05755 0.00013 0.00000 0.00249 0.00249 2.06005 R18 2.05814 0.00017 0.00000 0.00193 0.00193 2.06008 R19 2.74514 0.00709 0.00000 -0.08621 -0.08621 2.65894 R20 2.89346 -0.03396 0.00000 -0.13271 -0.13271 2.76075 A1 1.93350 0.00292 0.00000 0.04481 0.04643 1.97993 A2 1.80779 -0.00140 0.00000 0.03275 0.04124 1.84903 A3 1.99034 -0.00051 0.00000 -0.03072 -0.03668 1.95366 A4 1.96827 0.00067 0.00000 -0.02913 -0.03229 1.93598 A5 1.85794 -0.00054 0.00000 0.00354 0.00443 1.86238 A6 1.90878 -0.00114 0.00000 -0.02381 -0.02708 1.88170 A7 1.99238 0.00080 0.00000 0.00297 0.00211 1.99450 A8 2.19449 0.00028 0.00000 0.00996 0.01049 2.20497 A9 2.09613 -0.00107 0.00000 -0.01282 -0.01249 2.08364 A10 1.98820 -0.00233 0.00000 -0.05805 -0.06318 1.92502 A11 2.10111 0.00087 0.00000 0.00686 0.00868 2.10979 A12 2.19260 0.00154 0.00000 0.05343 0.05577 2.24836 A13 1.97948 0.00187 0.00000 0.03311 0.03012 2.00960 A14 1.86950 -0.00100 0.00000 -0.00815 0.00408 1.87358 A15 1.96709 -0.00254 0.00000 -0.04412 -0.05133 1.91576 A16 1.88726 0.00175 0.00000 0.06000 0.05419 1.94144 A17 1.79697 -0.00018 0.00000 -0.02045 -0.01767 1.77931 A18 1.96386 0.00038 0.00000 -0.01550 -0.01947 1.94439 A19 2.09956 0.00027 0.00000 0.00150 0.00156 2.10112 A20 2.08311 -0.00033 0.00000 -0.00571 -0.00583 2.07727 A21 2.10052 0.00006 0.00000 0.00422 0.00428 2.10480 A22 2.08155 -0.00086 0.00000 -0.01360 -0.01427 2.06727 A23 2.10417 0.00036 0.00000 0.00296 0.00329 2.10746 A24 2.09747 0.00050 0.00000 0.01064 0.01098 2.10845 A25 2.10115 0.00058 0.00000 0.01222 0.01139 2.11254 A26 2.08611 -0.00006 0.00000 -0.00144 -0.00102 2.08509 A27 2.09592 -0.00053 0.00000 -0.01078 -0.01036 2.08556 A28 2.10256 0.00079 0.00000 0.01278 0.01220 2.11476 A29 2.08664 -0.00034 0.00000 -0.00437 -0.00408 2.08256 A30 2.09394 -0.00045 0.00000 -0.00841 -0.00812 2.08582 A31 1.57654 0.00271 0.00000 -0.00321 -0.02040 1.55614 A32 2.86992 -0.01682 0.00000 -0.39322 -0.36831 2.50161 A33 1.43808 -0.00017 0.00000 0.07802 0.13770 1.57577 A34 1.71863 0.00500 0.00000 0.17220 0.10873 1.82736 A35 2.57909 -0.01016 0.00000 -0.21853 -0.21709 2.36201 A36 1.68356 0.00368 0.00000 0.01334 0.09641 1.77997 D1 -1.66603 -0.00132 0.00000 0.01967 0.01676 -1.64927 D2 1.45438 -0.00074 0.00000 0.02599 0.02433 1.47870 D3 0.44880 0.00014 0.00000 0.02738 0.02977 0.47856 D4 -2.71398 0.00072 0.00000 0.03370 0.03733 -2.67665 D5 2.52166 -0.00240 0.00000 0.00354 0.00348 2.52513 D6 -0.64112 -0.00183 0.00000 0.00986 0.01104 -0.63008 D7 -0.52177 -0.00145 0.00000 -0.04006 -0.03854 -0.56031 D8 -2.69853 0.00623 0.00000 0.18263 0.15013 -2.54840 D9 2.07011 -0.01255 0.00000 -0.28047 -0.26840 1.80172 D10 1.56947 0.00153 0.00000 0.01908 0.02596 1.59543 D11 -0.60728 0.00922 0.00000 0.24178 0.21462 -0.39266 D12 -2.12183 -0.00956 0.00000 -0.22133 -0.20390 -2.32573 D13 -2.65008 0.00051 0.00000 -0.01052 -0.00447 -2.65455 D14 1.45635 0.00819 0.00000 0.21218 0.18420 1.64055 D15 -0.05819 -0.01058 0.00000 -0.25093 -0.23433 -0.29252 D16 -0.11192 0.00156 0.00000 0.04037 0.04200 -0.06992 D17 3.08094 -0.00023 0.00000 -0.00610 -0.00460 3.07634 D18 3.04955 0.00100 0.00000 0.03415 0.03471 3.08426 D19 -0.04078 -0.00078 0.00000 -0.01232 -0.01188 -0.05266 D20 0.05718 -0.00037 0.00000 -0.00367 -0.00478 0.05240 D21 -3.08365 -0.00030 0.00000 -0.00316 -0.00503 -3.08868 D22 -3.10676 0.00026 0.00000 0.00320 0.00331 -3.10345 D23 0.03560 0.00033 0.00000 0.00370 0.00306 0.03866 D24 -2.38783 -0.00445 0.00000 -0.13421 -0.13809 -2.52591 D25 -0.30701 -0.00183 0.00000 -0.04546 -0.04669 -0.35370 D26 1.86214 -0.00374 0.00000 -0.09998 -0.09990 1.76224 D27 0.69936 -0.00258 0.00000 -0.08674 -0.08882 0.61054 D28 2.78017 0.00003 0.00000 0.00201 0.00257 2.78274 D29 -1.33387 -0.00188 0.00000 -0.05252 -0.05063 -1.38450 D30 0.01549 0.00077 0.00000 0.01412 0.01416 0.02965 D31 -3.12892 0.00065 0.00000 0.01288 0.01368 -3.11524 D32 -3.06844 -0.00112 0.00000 -0.03447 -0.03788 -3.10632 D33 0.07034 -0.00124 0.00000 -0.03571 -0.03836 0.03198 D34 0.47496 0.00286 0.00000 0.06483 0.06641 0.54137 D35 -2.89152 -0.01233 0.00000 -0.29926 -0.30841 3.08325 D36 -0.85447 -0.00513 0.00000 -0.16332 -0.16720 -1.02167 D37 2.61426 0.00553 0.00000 0.13423 0.14008 2.75434 D38 -0.75222 -0.00967 0.00000 -0.22986 -0.23475 -0.98697 D39 1.28483 -0.00247 0.00000 -0.09392 -0.09354 1.19129 D40 -1.69616 0.00655 0.00000 0.13669 0.13969 -1.55647 D41 1.22054 -0.00865 0.00000 -0.22740 -0.23514 0.98540 D42 -3.02559 -0.00145 0.00000 -0.09145 -0.09393 -3.11952 D43 -0.00594 0.00009 0.00000 0.00229 0.00246 -0.00348 D44 3.12511 0.00018 0.00000 0.00180 0.00212 3.12723 D45 3.13642 0.00016 0.00000 0.00280 0.00221 3.13864 D46 -0.01572 0.00025 0.00000 0.00230 0.00188 -0.01384 D47 0.01430 -0.00030 0.00000 -0.00754 -0.00800 0.00630 D48 -3.13033 -0.00036 0.00000 -0.00730 -0.00718 -3.13751 D49 -3.12449 -0.00018 0.00000 -0.00630 -0.00751 -3.13200 D50 0.01407 -0.00025 0.00000 -0.00606 -0.00669 0.00738 D51 -0.01928 -0.00014 0.00000 -0.00096 -0.00056 -0.01984 D52 3.13290 -0.00023 0.00000 -0.00049 -0.00025 3.13266 D53 3.12536 -0.00008 0.00000 -0.00122 -0.00139 3.12397 D54 -0.00564 -0.00017 0.00000 -0.00075 -0.00108 -0.00672 Item Value Threshold Converged? Maximum Force 0.033964 0.000450 NO RMS Force 0.005064 0.000300 NO Maximum Displacement 0.784189 0.001800 NO RMS Displacement 0.126786 0.001200 NO Predicted change in Energy=-9.285382D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827359 1.395040 0.185540 2 6 0 0.520482 0.739902 0.326964 3 6 0 0.511403 -0.684430 0.116252 4 6 0 -0.876024 -1.163980 -0.098989 5 1 0 1.752359 2.450862 0.815846 6 1 0 -1.014441 1.801129 -0.823495 7 6 0 1.732184 1.385091 0.619489 8 6 0 1.696633 -1.418590 0.137351 9 1 0 -1.101913 -2.183632 0.326365 10 6 0 2.896769 -0.742735 0.404870 11 6 0 2.909498 0.633408 0.652856 12 1 0 1.690076 -2.488631 -0.045915 13 1 0 3.833676 -1.299786 0.421625 14 1 0 3.855257 1.131836 0.866227 15 16 0 -2.032504 0.136342 0.602285 16 1 0 -0.954712 2.229610 0.890939 17 1 0 -1.052995 -1.321268 -1.174248 18 8 0 -3.323753 -0.333948 0.300143 19 8 0 -2.232415 0.751163 1.912376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505284 0.000000 3 C 2.474121 1.439862 0.000000 4 C 2.575249 2.399257 1.483662 0.000000 5 H 2.857795 2.164234 3.443756 4.562061 0.000000 6 H 1.103657 2.192201 3.064201 3.055477 3.280972 7 C 2.596087 1.403588 2.454887 3.717085 1.083896 8 C 3.780128 2.465436 1.394349 2.596006 3.928882 9 H 3.591949 3.343534 2.212361 1.127670 5.464887 10 C 4.299687 2.801967 2.403470 3.829529 3.417255 11 C 3.842208 2.413492 2.788458 4.257470 2.160711 12 H 4.633999 3.454044 2.161184 2.888320 5.014489 13 H 5.389161 3.891856 3.392553 4.740333 4.307510 14 H 4.739145 3.400755 3.878484 5.346722 2.482850 15 S 1.791751 2.637769 2.716865 1.876184 4.441599 16 H 1.100143 2.171059 3.352799 3.535902 2.717136 17 H 3.046024 2.996312 2.125628 1.101018 5.104845 18 O 3.038835 3.991494 3.855525 2.615270 5.812748 19 O 2.317482 3.176807 3.579877 3.090818 4.468756 6 7 8 9 10 6 H 0.000000 7 C 3.130374 0.000000 8 C 4.317376 2.845057 0.000000 9 H 4.148270 4.566597 2.907383 0.000000 10 C 4.824695 2.435151 1.403094 4.251095 0.000000 11 C 4.352066 1.397215 2.438746 4.912609 1.398366 12 H 5.130408 3.930682 1.085642 2.833165 2.169670 13 H 5.888143 3.415257 2.159138 5.015007 1.090129 14 H 5.197795 2.152314 3.419881 5.988097 2.155357 15 S 2.416778 3.966427 4.066994 2.514838 5.010936 16 H 1.768176 2.829542 4.572405 4.451642 4.889274 17 H 3.142272 4.277743 3.047986 1.731446 4.292895 18 O 3.339766 5.349727 5.138796 2.891122 6.234819 19 O 3.173465 4.217993 4.826589 3.522284 5.550931 11 12 13 14 15 11 C 0.000000 12 H 3.423799 0.000000 13 H 2.155182 2.495389 0.000000 14 H 1.090145 4.315993 2.472028 0.000000 15 S 4.967194 4.600897 6.042116 5.977157 0.000000 16 H 4.187680 5.489481 5.967039 4.933712 2.372073 17 H 4.781256 3.187525 5.140702 5.854245 2.498026 18 O 6.317722 5.468172 7.223323 7.348956 1.407049 19 O 5.295236 5.451340 6.574663 6.188625 1.460927 16 17 18 19 16 H 0.000000 17 H 4.108940 0.000000 18 O 3.540230 2.881835 0.000000 19 O 2.204919 3.900416 2.228852 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 -0.652455 -1.152607 0.674283 2 6 0 0.711393 -0.634350 0.303865 3 6 0 0.771851 0.791978 0.116414 4 6 0 -0.581192 1.386192 0.248456 5 1 0 1.844201 -2.477725 0.252662 6 1 0 -0.801174 -1.258522 1.762733 7 6 0 1.878178 -1.399225 0.150122 8 6 0 1.983186 1.427644 -0.153404 9 1 0 -0.787924 2.262560 -0.430426 10 6 0 3.138532 0.640722 -0.274244 11 6 0 3.081668 -0.749628 -0.135962 12 1 0 2.030219 2.505955 -0.270249 13 1 0 4.095120 1.120805 -0.481223 14 1 0 3.993387 -1.337614 -0.243008 15 16 0 -1.825974 0.008689 -0.021861 16 1 0 -0.851685 -2.139303 0.230375 17 1 0 -0.693251 1.839051 1.245754 18 8 0 -3.078743 0.612422 0.192293 19 8 0 -2.121292 -0.927244 -1.104046 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5831584 0.6726006 0.5755702 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 339.9894495779 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\zw4415\Year 3\computational\Zinan_Wang_EX3_P_Chele_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.005124 0.005292 0.003561 Ang= -0.94 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) = -0.365283642457E-01 A.U. after 18 cycles NFock= 17 Conv=0.56D-08 -V/T= 0.9989 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 0.007101466 -0.001297232 -0.029747336 2 6 0.002683018 -0.006078328 -0.005555737 3 6 -0.008447436 0.021259164 0.005345150 4 6 -0.017324629 -0.009933738 0.020572652 5 1 -0.000181600 0.002009887 -0.000020127 6 1 0.007193340 0.003470590 0.000250811 7 6 -0.016707627 -0.004759501 -0.003910047 8 6 -0.006641152 0.005578868 0.001438486 9 1 0.004892337 0.011877678 -0.001930449 10 6 0.000700132 0.001065825 -0.000020524 11 6 0.003829104 -0.004343433 -0.000717071 12 1 0.000052376 -0.000520479 0.000203802 13 1 -0.000428383 -0.000104933 0.000072429 14 1 0.000036118 -0.000100209 0.000421608 15 16 0.042160628 0.004223199 0.037551967 16 1 0.002463779 0.007628504 0.002683070 17 1 -0.004334473 0.001990631 -0.000835129 18 8 -0.031183881 -0.016971136 -0.051806947 19 8 0.014136882 -0.014995356 0.026003391 ------------------------------------------------------------------- Cartesian Forces: Max 0.051806947 RMS 0.014141581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045414603 RMS 0.008860178 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -4.05D-02 DEPred=-9.29D-02 R= 4.36D-01 Trust test= 4.36D-01 RLast= 9.75D-01 DXMaxT set to 2.55D+00 ITU= 0 1 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00100 0.00509 0.00982 0.01189 0.01544 Eigenvalues --- 0.02052 0.02063 0.02083 0.02125 0.02128 Eigenvalues --- 0.02152 0.02663 0.03914 0.04693 0.05049 Eigenvalues --- 0.05812 0.05981 0.07867 0.08988 0.09357 Eigenvalues --- 0.10177 0.12061 0.15995 0.15999 0.16000 Eigenvalues --- 0.16004 0.21996 0.22167 0.22572 0.23262 Eigenvalues --- 0.24105 0.24819 0.30141 0.31972 0.32415 Eigenvalues --- 0.32611 0.32710 0.34168 0.34809 0.34946 Eigenvalues --- 0.34956 0.35031 0.37738 0.41385 0.43337 Eigenvalues --- 0.44081 0.45745 0.46447 0.55929 0.87158 Eigenvalues --- 1.77364 RFO step: Lambda=-2.51018508D-02 EMin= 1.00234468D-03 Quartic linear search produced a step of 0.71160. Iteration 1 RMS(Cart)= 0.10378199 RMS(Int)= 0.03730664 Iteration 2 RMS(Cart)= 0.03795376 RMS(Int)= 0.01895765 Iteration 3 RMS(Cart)= 0.00262225 RMS(Int)= 0.01879520 Iteration 4 RMS(Cart)= 0.00007608 RMS(Int)= 0.01879511 Iteration 5 RMS(Cart)= 0.00000306 RMS(Int)= 0.01879511 Iteration 6 RMS(Cart)= 0.00000020 RMS(Int)= 0.01879511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84457 -0.01396 0.03761 0.01381 0.04852 2.89310 R2 2.08561 -0.00017 0.00606 0.00468 0.01074 2.09635 R3 3.38592 0.01425 -0.13517 -0.04106 -0.16779 3.21813 R4 2.07897 0.00722 -0.01265 0.00483 -0.00781 2.07116 R5 2.72095 -0.01322 0.03450 -0.00371 0.02013 2.74107 R6 2.65240 -0.01330 0.01541 -0.00292 0.01284 2.66524 R7 2.80371 -0.00655 0.00511 -0.00488 -0.00480 2.79891 R8 2.63494 -0.00659 0.00247 -0.00181 0.00084 2.63578 R9 2.13099 -0.01245 0.02123 -0.00752 0.01371 2.14470 R10 3.54547 -0.03108 0.09489 -0.04793 0.05409 3.59957 R11 2.08062 0.00123 -0.00293 0.00498 0.00206 2.08268 R12 2.04827 0.00197 -0.00693 0.00183 -0.00510 2.04316 R13 2.64035 0.00368 -0.00631 0.00404 -0.00241 2.63794 R14 2.65146 -0.00151 0.00243 0.00249 0.00458 2.65604 R15 2.05157 0.00048 -0.00374 0.00040 -0.00334 2.04823 R16 2.64253 -0.00404 0.00137 -0.00141 -0.00053 2.64200 R17 2.06005 -0.00031 0.00177 0.00051 0.00228 2.06233 R18 2.06008 0.00007 0.00138 0.00092 0.00229 2.06237 R19 2.65894 0.04541 -0.06134 -0.01749 -0.07884 2.58010 R20 2.76075 0.01507 -0.09444 -0.02965 -0.12408 2.63667 A1 1.97993 0.00307 0.03304 -0.00134 0.03194 2.01187 A2 1.84903 -0.01303 0.02935 -0.02534 0.01524 1.86428 A3 1.95366 -0.00161 -0.02610 -0.00988 -0.04399 1.90967 A4 1.93598 0.00758 -0.02298 0.05677 0.02602 1.96200 A5 1.86238 -0.00357 0.00316 -0.00332 0.00203 1.86441 A6 1.88170 0.00831 -0.01927 -0.01617 -0.03723 1.84447 A7 1.99450 0.00236 0.00150 -0.00127 -0.00049 1.99401 A8 2.20497 -0.00592 0.00746 0.00330 0.01082 2.21579 A9 2.08364 0.00357 -0.00889 -0.00208 -0.01029 2.07335 A10 1.92502 0.00785 -0.04496 -0.00322 -0.05297 1.87205 A11 2.10979 -0.00044 0.00618 0.00411 0.01190 2.12169 A12 2.24836 -0.00740 0.03968 -0.00071 0.03908 2.28745 A13 2.00960 0.00696 0.02144 0.02378 0.03672 2.04632 A14 1.87358 -0.00738 0.00291 -0.02092 -0.00480 1.86878 A15 1.91576 -0.00123 -0.03653 -0.03113 -0.07129 1.84447 A16 1.94144 -0.00084 0.03856 -0.00078 0.03479 1.97623 A17 1.77931 0.00051 -0.01257 0.01776 0.00870 1.78801 A18 1.94439 0.00263 -0.01386 0.01316 -0.01052 1.93387 A19 2.10112 -0.00051 0.00111 -0.00002 0.00111 2.10223 A20 2.07727 0.00048 -0.00415 0.00085 -0.00335 2.07393 A21 2.10480 0.00004 0.00305 -0.00083 0.00223 2.10702 A22 2.06727 0.00203 -0.01016 -0.00135 -0.01192 2.05536 A23 2.10746 -0.00092 0.00234 0.00158 0.00412 2.11159 A24 2.10845 -0.00111 0.00781 -0.00022 0.00780 2.11624 A25 2.11254 -0.00286 0.00811 -0.00167 0.00534 2.11788 A26 2.08509 0.00114 -0.00073 0.00113 0.00094 2.08603 A27 2.08556 0.00173 -0.00738 0.00055 -0.00628 2.07927 A28 2.11476 -0.00285 0.00868 0.00017 0.00798 2.12274 A29 2.08256 0.00149 -0.00290 -0.00001 -0.00248 2.08008 A30 2.08582 0.00136 -0.00578 -0.00014 -0.00548 2.08034 A31 1.55614 0.00728 -0.01452 0.01942 -0.01368 1.54246 A32 2.50161 -0.02065 -0.26209 -0.17294 -0.40611 2.09551 A33 1.57577 0.00397 0.09798 0.05196 0.22625 1.80202 A34 1.82736 -0.00605 0.07737 -0.02410 -0.04200 1.78536 A35 2.36201 -0.01580 -0.15448 -0.12632 -0.28682 2.07519 A36 1.77997 0.01876 0.06860 0.14615 0.32033 2.10029 D1 -1.64927 -0.00501 0.01193 -0.05178 -0.04641 -1.69568 D2 1.47870 -0.00395 0.01731 -0.05632 -0.04195 1.43676 D3 0.47856 -0.00268 0.02118 0.00077 0.01917 0.49773 D4 -2.67665 -0.00161 0.02656 -0.00378 0.02364 -2.65301 D5 2.52513 -0.00137 0.00247 -0.03909 -0.03866 2.48647 D6 -0.63008 -0.00031 0.00786 -0.04363 -0.03420 -0.66428 D7 -0.56031 -0.00297 -0.02742 -0.03179 -0.04903 -0.60934 D8 -2.54840 0.00905 0.10683 0.08271 0.13649 -2.41191 D9 1.80172 -0.01890 -0.19099 -0.15910 -0.32815 1.47356 D10 1.59543 -0.00314 0.01847 -0.01602 0.01841 1.61384 D11 -0.39266 0.00888 0.15273 0.09848 0.20393 -0.18873 D12 -2.32573 -0.01907 -0.14510 -0.14333 -0.26071 -2.58644 D13 -2.65455 0.00161 -0.00318 0.00168 0.01265 -2.64190 D14 1.64055 0.01364 0.13107 0.11618 0.19817 1.83872 D15 -0.29252 -0.01432 -0.16675 -0.12563 -0.26647 -0.55900 D16 -0.06992 0.00087 0.02989 0.03129 0.06161 -0.00832 D17 3.07634 -0.00117 -0.00327 -0.00548 -0.00392 3.07242 D18 3.08426 -0.00004 0.02470 0.03545 0.05736 -3.14156 D19 -0.05266 -0.00208 -0.00845 -0.00132 -0.00817 -0.06083 D20 0.05240 -0.00036 -0.00340 0.00067 -0.00591 0.04649 D21 -3.08868 0.00009 -0.00358 -0.00302 -0.01108 -3.09976 D22 -3.10345 0.00074 0.00235 -0.00408 -0.00118 -3.10463 D23 0.03866 0.00119 0.00218 -0.00776 -0.00635 0.03231 D24 -2.52591 -0.00373 -0.09826 -0.04854 -0.14586 -2.67178 D25 -0.35370 -0.00573 -0.03323 -0.04929 -0.07567 -0.42937 D26 1.76224 -0.00776 -0.07109 -0.06425 -0.12914 1.63310 D27 0.61054 -0.00146 -0.06320 -0.00802 -0.07193 0.53860 D28 2.78274 -0.00346 0.00183 -0.00877 -0.00174 2.78100 D29 -1.38450 -0.00548 -0.03603 -0.02374 -0.05521 -1.43971 D30 0.02965 0.00161 0.01007 0.01015 0.01878 0.04843 D31 -3.11524 0.00106 0.00974 0.01260 0.02222 -3.09302 D32 -3.10632 -0.00089 -0.02696 -0.03411 -0.06395 3.11292 D33 0.03198 -0.00144 -0.02729 -0.03166 -0.06051 -0.02854 D34 0.54137 0.00357 0.04726 0.05291 0.09351 0.63488 D35 3.08325 -0.01795 -0.21947 -0.13629 -0.34616 2.73709 D36 -1.02167 -0.00980 -0.11898 -0.04352 -0.16302 -1.18470 D37 2.75434 0.00653 0.09968 0.06754 0.16286 2.91720 D38 -0.98697 -0.01499 -0.16705 -0.12166 -0.27681 -1.26378 D39 1.19129 -0.00684 -0.06656 -0.02888 -0.09367 1.09762 D40 -1.55647 0.00821 0.09940 0.09658 0.18807 -1.36840 D41 0.98540 -0.01331 -0.16733 -0.09262 -0.25160 0.73380 D42 -3.11952 -0.00516 -0.06684 0.00015 -0.06847 3.09520 D43 -0.00348 0.00012 0.00175 0.00787 0.00918 0.00570 D44 3.12723 -0.00003 0.00151 0.00981 0.01175 3.13898 D45 3.13864 0.00057 0.00158 0.00417 0.00400 -3.14055 D46 -0.01384 0.00042 0.00134 0.00611 0.00657 -0.00727 D47 0.00630 -0.00042 -0.00569 -0.01006 -0.01548 -0.00918 D48 -3.13751 -0.00058 -0.00511 -0.00450 -0.00892 3.13676 D49 -3.13200 0.00013 -0.00535 -0.01252 -0.01891 3.13227 D50 0.00738 -0.00002 -0.00476 -0.00696 -0.01235 -0.00497 D51 -0.01984 -0.00040 -0.00040 0.00114 0.00158 -0.01826 D52 3.13266 -0.00026 -0.00018 -0.00080 -0.00101 3.13165 D53 3.12397 -0.00025 -0.00099 -0.00443 -0.00496 3.11901 D54 -0.00672 -0.00010 -0.00077 -0.00637 -0.00755 -0.01427 Item Value Threshold Converged? Maximum Force 0.045415 0.000450 NO RMS Force 0.008860 0.000300 NO Maximum Displacement 0.736886 0.001800 NO RMS Displacement 0.135324 0.001200 NO Predicted change in Energy=-4.578639D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890452 1.358710 0.181601 2 6 0 0.495333 0.724105 0.325522 3 6 0 0.506449 -0.719868 0.188375 4 6 0 -0.891148 -1.149674 -0.047656 5 1 0 1.732595 2.465542 0.700087 6 1 0 -1.124295 1.762335 -0.824900 7 6 0 1.714375 1.393659 0.559661 8 6 0 1.696934 -1.446278 0.211179 9 1 0 -1.173186 -2.200454 0.275411 10 6 0 2.891318 -0.739049 0.431973 11 6 0 2.892920 0.647383 0.612096 12 1 0 1.698355 -2.520004 0.063212 13 1 0 3.838988 -1.279561 0.459987 14 1 0 3.839776 1.159925 0.790495 15 16 0 -2.021680 0.192810 0.692565 16 1 0 -0.984640 2.192020 0.887263 17 1 0 -1.006820 -1.198730 -1.142577 18 8 0 -3.181472 0.013292 -0.005132 19 8 0 -2.051130 0.361219 2.077317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530960 0.000000 3 C 2.504369 1.450514 0.000000 4 C 2.518839 2.360645 1.481121 0.000000 5 H 2.893835 2.168805 3.451394 4.529121 0.000000 6 H 1.109342 2.241559 3.138053 3.022955 3.313896 7 C 2.632352 1.410385 2.462506 3.691359 1.081196 8 C 3.816203 2.483442 1.394793 2.617850 3.942415 9 H 3.571609 3.367420 2.240733 1.134926 5.513206 10 C 4.331867 2.809430 2.397355 3.834803 3.418176 11 C 3.873657 2.415871 2.782833 4.240738 2.158656 12 H 4.664801 3.469916 2.162590 2.931829 5.026176 13 H 5.422691 3.900357 3.390110 4.759071 4.303525 14 H 4.773398 3.404620 3.873918 5.330890 2.480528 15 S 1.702963 2.598528 2.734707 1.904808 4.388615 16 H 1.096009 2.158854 3.345278 3.471273 2.737374 17 H 2.882272 2.847644 2.071406 1.102106 4.932210 18 O 2.663417 3.759453 3.765067 2.569024 5.537050 19 O 2.436371 3.112065 3.358283 2.853747 4.543293 6 7 8 9 10 6 H 0.000000 7 C 3.179776 0.000000 8 C 4.396361 2.861291 0.000000 9 H 4.113000 4.619141 2.968248 0.000000 10 C 4.895079 2.439251 1.405517 4.322085 0.000000 11 C 4.409772 1.395939 2.444286 4.975616 1.398085 12 H 5.205240 3.945057 1.083874 2.897049 2.175074 13 H 5.961395 3.416140 2.162890 5.099412 1.091336 14 H 5.254940 2.150638 3.423401 6.057000 2.152722 15 S 2.360382 3.926551 4.092240 2.573261 5.007376 16 H 1.770772 2.833617 4.570027 4.438890 4.880729 17 H 2.980373 4.125893 3.033846 1.744082 4.229184 18 O 2.821905 5.117981 5.096664 3.002098 6.134808 19 O 3.353358 4.189063 4.560429 3.252664 5.324054 11 12 13 14 15 11 C 0.000000 12 H 3.429373 0.000000 13 H 2.152044 2.505681 0.000000 14 H 1.091358 4.319317 2.461773 0.000000 15 S 4.936233 4.646946 6.047263 5.941512 0.000000 16 H 4.182953 5.484587 5.958341 4.934529 2.260575 17 H 4.657787 3.243095 5.104566 5.726213 2.516758 18 O 6.138508 5.498634 7.153647 7.158611 1.365331 19 O 5.164532 5.139719 6.324667 6.082485 1.395266 16 17 18 19 16 H 0.000000 17 H 3.951953 0.000000 18 O 3.220139 2.737132 0.000000 19 O 2.430116 3.727164 2.394853 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 -0.754471 -1.133842 0.609714 2 6 0 0.656925 -0.636280 0.286867 3 6 0 0.754961 0.799163 0.102791 4 6 0 -0.604522 1.359056 0.281807 5 1 0 1.776884 -2.493423 0.266109 6 1 0 -0.965661 -1.292930 1.687085 7 6 0 1.824967 -1.417767 0.167944 8 6 0 1.982071 1.425055 -0.116086 9 1 0 -0.841330 2.330306 -0.255458 10 6 0 3.124001 0.611365 -0.212949 11 6 0 3.039965 -0.778205 -0.083821 12 1 0 2.050184 2.502882 -0.207913 13 1 0 4.098274 1.070699 -0.388500 14 1 0 3.947783 -1.377131 -0.174466 15 16 0 -1.840188 -0.036699 -0.109715 16 1 0 -0.926395 -2.092878 0.107790 17 1 0 -0.668569 1.652476 1.342203 18 8 0 -2.956007 0.364563 0.567090 19 8 0 -1.940437 -0.500073 -1.421966 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5651596 0.6831998 0.6046728 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 342.0994706456 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\zw4415\Year 3\computational\Zinan_Wang_EX3_P_Chele_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998923 -0.045978 0.005679 0.002665 Ang= -5.32 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) = -0.599750698527E-01 A.U. after 18 cycles NFock= 17 Conv=0.38D-08 -V/T= 0.9983 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 0.031114465 0.027096258 -0.007170984 2 6 0.008444777 -0.005293549 -0.006326406 3 6 -0.012567879 0.029800050 0.003311231 4 6 -0.015431705 -0.022246232 0.018912352 5 1 -0.000128501 0.002779332 -0.000281560 6 1 0.009833809 0.000489504 -0.000056592 7 6 -0.027229840 -0.008222437 -0.004316348 8 6 -0.007880696 0.010445108 0.002586895 9 1 0.007482851 0.019119946 -0.000989211 10 6 0.000162879 0.000073283 -0.000427423 11 6 0.005733683 -0.005108086 -0.000087519 12 1 0.000014656 -0.000704199 0.000601891 13 1 -0.001164991 -0.000220125 0.000051974 14 1 -0.000511412 -0.000187599 0.000068382 15 16 0.084933059 -0.057870006 -0.018060378 16 1 0.006841771 0.016781342 0.001017808 17 1 -0.008859208 0.000517667 -0.001135248 18 8 -0.073680095 -0.000841040 -0.044033248 19 8 -0.007107620 -0.006409219 0.056334384 ------------------------------------------------------------------- Cartesian Forces: Max 0.084933059 RMS 0.021991716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085200246 RMS 0.012993291 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.34D-02 DEPred=-4.58D-02 R= 5.12D-01 TightC=F SS= 1.41D+00 RLast= 1.13D+00 DXNew= 4.2944D+00 3.3852D+00 Trust test= 5.12D-01 RLast= 1.13D+00 DXMaxT set to 3.00D+00 ITU= 1 0 1 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00478 0.00888 0.01176 0.01505 0.02029 Eigenvalues --- 0.02061 0.02083 0.02126 0.02127 0.02150 Eigenvalues --- 0.02276 0.03631 0.04592 0.04756 0.05476 Eigenvalues --- 0.05957 0.06088 0.08093 0.09068 0.09433 Eigenvalues --- 0.10320 0.13108 0.15997 0.15999 0.16000 Eigenvalues --- 0.16004 0.21686 0.22003 0.22549 0.23106 Eigenvalues --- 0.24125 0.24888 0.26376 0.31892 0.32415 Eigenvalues --- 0.32505 0.32661 0.32978 0.34812 0.34942 Eigenvalues --- 0.34950 0.35016 0.37881 0.41221 0.43339 Eigenvalues --- 0.43958 0.45640 0.46366 0.48713 0.70190 Eigenvalues --- 1.52507 RFO step: Lambda=-2.53854377D-02 EMin= 4.77832201D-03 Quartic linear search produced a step of -0.16678. Iteration 1 RMS(Cart)= 0.04275932 RMS(Int)= 0.00193650 Iteration 2 RMS(Cart)= 0.00115954 RMS(Int)= 0.00162981 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00162980 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00162980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89310 -0.02426 -0.00809 -0.04091 -0.04835 2.84474 R2 2.09635 -0.00184 -0.00179 -0.00243 -0.00422 2.09213 R3 3.21813 0.04872 0.02798 0.07677 0.10435 3.32249 R4 2.07116 0.01283 0.00130 0.01825 0.01956 2.09071 R5 2.74107 -0.01471 -0.00336 -0.01691 -0.01897 2.72211 R6 2.66524 -0.02249 -0.00214 -0.02623 -0.02836 2.63688 R7 2.79891 -0.00419 0.00080 -0.00430 -0.00318 2.79574 R8 2.63578 -0.00941 -0.00014 -0.01384 -0.01398 2.62180 R9 2.14470 -0.01984 -0.00229 -0.03590 -0.03818 2.10652 R10 3.59957 -0.03216 -0.00902 -0.10000 -0.11044 3.48912 R11 2.08268 0.00203 -0.00034 0.00824 0.00789 2.09057 R12 2.04316 0.00272 0.00085 0.00519 0.00604 2.04921 R13 2.63794 0.00405 0.00040 0.00699 0.00740 2.64534 R14 2.65604 -0.00366 -0.00076 -0.00280 -0.00357 2.65247 R15 2.04823 0.00062 0.00056 0.00098 0.00154 2.04976 R16 2.64200 -0.00560 0.00009 -0.00817 -0.00809 2.63391 R17 2.06233 -0.00090 -0.00038 -0.00141 -0.00179 2.06053 R18 2.06237 -0.00052 -0.00038 -0.00048 -0.00086 2.06150 R19 2.58010 0.08520 0.01315 0.01886 0.03201 2.61211 R20 2.63667 0.05529 0.02069 0.03943 0.06012 2.69680 A1 2.01187 0.00231 -0.00533 -0.00573 -0.01213 1.99975 A2 1.86428 -0.01730 -0.00254 -0.05564 -0.05898 1.80530 A3 1.90967 -0.00255 0.00734 0.00022 0.00982 1.91949 A4 1.96200 0.00704 -0.00434 0.00867 0.00398 1.96598 A5 1.86441 -0.00546 -0.00034 -0.00450 -0.00579 1.85862 A6 1.84447 0.01765 0.00621 0.06470 0.07032 1.91478 A7 1.99401 0.00314 0.00008 0.01654 0.01698 2.01099 A8 2.21579 -0.01069 -0.00180 -0.02645 -0.02866 2.18713 A9 2.07335 0.00756 0.00172 0.01014 0.01155 2.08489 A10 1.87205 0.01789 0.00883 0.04434 0.05342 1.92547 A11 2.12169 -0.00490 -0.00198 -0.01153 -0.01367 2.10802 A12 2.28745 -0.01304 -0.00652 -0.03132 -0.03815 2.24929 A13 2.04632 0.00779 -0.00612 0.01645 0.01080 2.05712 A14 1.86878 -0.01235 0.00080 -0.03629 -0.03721 1.83157 A15 1.84447 0.00361 0.01189 0.02292 0.03489 1.87936 A16 1.97623 0.00087 -0.00580 0.00419 -0.00089 1.97535 A17 1.78801 -0.00031 -0.00145 0.01003 0.00782 1.79583 A18 1.93387 0.00145 0.00175 -0.01469 -0.01184 1.92203 A19 2.10223 -0.00062 -0.00019 -0.00126 -0.00150 2.10073 A20 2.07393 0.00072 0.00056 0.00308 0.00372 2.07765 A21 2.10702 -0.00010 -0.00037 -0.00180 -0.00222 2.10481 A22 2.05536 0.00483 0.00199 0.01236 0.01442 2.06978 A23 2.11159 -0.00233 -0.00069 -0.00540 -0.00613 2.10546 A24 2.11624 -0.00250 -0.00130 -0.00696 -0.00831 2.10794 A25 2.11788 -0.00368 -0.00089 -0.00629 -0.00711 2.11077 A26 2.08603 0.00107 -0.00016 0.00059 0.00039 2.08641 A27 2.07927 0.00261 0.00105 0.00572 0.00673 2.08600 A28 2.12274 -0.00464 -0.00133 -0.00829 -0.00956 2.11318 A29 2.08008 0.00223 0.00041 0.00395 0.00432 2.08440 A30 2.08034 0.00241 0.00091 0.00438 0.00525 2.08559 A31 1.54246 0.00906 0.00228 0.06201 0.06525 1.60770 A32 2.09551 -0.00428 0.06773 -0.10054 -0.03334 2.06217 A33 1.80202 0.00220 -0.03773 0.01077 -0.03322 1.76880 A34 1.78536 0.00063 0.00701 -0.02702 -0.01107 1.77428 A35 2.07519 -0.00554 0.04784 -0.03167 0.01666 2.09185 A36 2.10029 -0.00044 -0.05342 0.07125 0.00986 2.11016 D1 -1.69568 -0.00555 0.00774 -0.00519 0.00307 -1.69261 D2 1.43676 -0.00420 0.00700 0.02510 0.03223 1.46898 D3 0.49773 -0.00846 -0.00320 -0.04227 -0.04376 0.45398 D4 -2.65301 -0.00712 -0.00394 -0.01198 -0.01460 -2.66761 D5 2.48647 0.00189 0.00645 0.00442 0.01155 2.49803 D6 -0.66428 0.00324 0.00570 0.03471 0.04072 -0.62356 D7 -0.60934 0.00082 0.00818 0.02914 0.03620 -0.57313 D8 -2.41191 -0.00478 -0.02276 0.03484 0.01621 -2.39570 D9 1.47356 -0.00238 0.05473 0.01328 0.06565 1.53921 D10 1.61384 -0.00429 -0.00307 -0.01392 -0.01819 1.59565 D11 -0.18873 -0.00989 -0.03401 -0.00823 -0.03819 -0.22692 D12 -2.58644 -0.00749 0.04348 -0.02978 0.01126 -2.57519 D13 -2.64190 0.00334 -0.00211 0.02382 0.02141 -2.62049 D14 1.83872 -0.00226 -0.03305 0.02951 0.00141 1.84013 D15 -0.55900 0.00014 0.04444 0.00796 0.05086 -0.50814 D16 -0.00832 0.00018 -0.01027 -0.00894 -0.01891 -0.02722 D17 3.07242 -0.00101 0.00065 0.01268 0.01403 3.08644 D18 -3.14156 -0.00095 -0.00957 -0.03635 -0.04600 3.09562 D19 -0.06083 -0.00214 0.00136 -0.01473 -0.01307 -0.07390 D20 0.04649 -0.00061 0.00099 -0.01480 -0.01352 0.03296 D21 -3.09976 0.00031 0.00185 -0.01098 -0.00903 -3.10879 D22 -3.10463 0.00076 0.00020 0.01674 0.01679 -3.08785 D23 0.03231 0.00168 0.00106 0.02056 0.02128 0.05359 D24 -2.67178 -0.00125 0.02433 0.03653 0.06121 -2.61057 D25 -0.42937 -0.00494 0.01262 0.02277 0.03545 -0.39392 D26 1.63310 -0.00743 0.02154 -0.00025 0.02043 1.65353 D27 0.53860 -0.00048 0.01200 0.01070 0.02324 0.56184 D28 2.78100 -0.00417 0.00029 -0.00306 -0.00251 2.77849 D29 -1.43971 -0.00666 0.00921 -0.02608 -0.01754 -1.45725 D30 0.04843 0.00121 -0.00313 -0.00067 -0.00386 0.04458 D31 -3.09302 0.00021 -0.00371 -0.00451 -0.00808 -3.10110 D32 3.11292 0.00101 0.01066 0.02990 0.03961 -3.13066 D33 -0.02854 0.00001 0.01009 0.02606 0.03539 0.00685 D34 0.63488 -0.00359 -0.01560 -0.03848 -0.05341 0.58147 D35 2.73709 -0.00579 0.05773 -0.12976 -0.07305 2.66404 D36 -1.18470 -0.01060 0.02719 -0.08220 -0.05541 -1.24010 D37 2.91720 -0.00278 -0.02716 -0.04343 -0.06983 2.84737 D38 -1.26378 -0.00498 0.04617 -0.13471 -0.08947 -1.35325 D39 1.09762 -0.00978 0.01562 -0.08715 -0.07183 1.02579 D40 -1.36840 -0.00170 -0.03137 -0.03780 -0.06823 -1.43663 D41 0.73380 -0.00390 0.04196 -0.12908 -0.08786 0.64594 D42 3.09520 -0.00871 0.01142 -0.08152 -0.07022 3.02498 D43 0.00570 -0.00023 -0.00153 -0.01113 -0.01235 -0.00665 D44 3.13898 -0.00040 -0.00196 -0.00663 -0.00838 3.13061 D45 -3.14055 0.00070 -0.00067 -0.00730 -0.00785 3.13478 D46 -0.00727 0.00053 -0.00110 -0.00280 -0.00387 -0.01115 D47 -0.00918 -0.00003 0.00258 0.01016 0.01247 0.00329 D48 3.13676 -0.00057 0.00149 0.00259 0.00410 3.14086 D49 3.13227 0.00098 0.00315 0.01401 0.01670 -3.13421 D50 -0.00497 0.00044 0.00206 0.00644 0.00833 0.00336 D51 -0.01826 -0.00050 -0.00026 -0.00452 -0.00463 -0.02289 D52 3.13165 -0.00033 0.00017 -0.00902 -0.00860 3.12305 D53 3.11901 0.00003 0.00083 0.00301 0.00372 3.12273 D54 -0.01427 0.00020 0.00126 -0.00149 -0.00025 -0.01453 Item Value Threshold Converged? Maximum Force 0.085200 0.000450 NO RMS Force 0.012993 0.000300 NO Maximum Displacement 0.146916 0.001800 NO RMS Displacement 0.042568 0.001200 NO Predicted change in Energy=-1.548059D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854387 1.400089 0.189051 2 6 0 0.491262 0.736412 0.311168 3 6 0 0.483875 -0.697007 0.168948 4 6 0 -0.897633 -1.186123 -0.033404 5 1 0 1.710257 2.466948 0.725896 6 1 0 -1.076535 1.809294 -0.815382 7 6 0 1.694916 1.394400 0.566791 8 6 0 1.668108 -1.419308 0.196148 9 1 0 -1.149987 -2.204746 0.342530 10 6 0 2.870267 -0.730087 0.419661 11 6 0 2.879450 0.649973 0.614699 12 1 0 1.663289 -2.494290 0.051454 13 1 0 3.810034 -1.282489 0.444814 14 1 0 3.825372 1.159412 0.803826 15 16 0 -1.978362 0.136042 0.668713 16 1 0 -0.923045 2.248362 0.895978 17 1 0 -1.065822 -1.276474 -1.123089 18 8 0 -3.133958 -0.024839 -0.072495 19 8 0 -2.034882 0.331818 2.081172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505373 0.000000 3 C 2.487802 1.440476 0.000000 4 C 2.596121 2.396643 1.479441 0.000000 5 H 2.829097 2.157013 3.438723 4.552203 0.000000 6 H 1.107106 2.208660 3.112126 3.100970 3.251808 7 C 2.577143 1.395376 2.449262 3.706837 1.084394 8 C 3.783124 2.458725 1.387396 2.586523 3.922422 9 H 3.620189 3.368248 2.230003 1.114721 5.491147 10 C 4.296961 2.796794 2.399754 3.822343 3.414738 11 C 3.832152 2.408951 2.784211 4.249428 2.163511 12 H 4.639376 3.446525 2.152916 2.876947 5.007092 13 H 5.386879 3.886911 3.388544 4.732876 4.306548 14 H 4.726099 3.396753 3.874914 5.339406 2.487858 15 S 1.758184 2.566579 2.646951 1.846365 4.363749 16 H 1.106358 2.151338 3.344128 3.558101 2.647826 17 H 2.988378 2.921184 2.099215 1.106284 5.013838 18 O 2.700976 3.724099 3.687657 2.520170 5.505710 19 O 2.472832 3.110951 3.325541 2.840584 4.519029 6 7 8 9 10 6 H 0.000000 7 C 3.124657 0.000000 8 C 4.356619 2.838141 0.000000 9 H 4.178358 4.593214 2.929164 0.000000 10 C 4.852940 2.432394 1.403627 4.282874 0.000000 11 C 4.363367 1.399853 2.434021 4.945691 1.393803 12 H 5.174831 3.922816 1.084687 2.843076 2.169052 13 H 5.918258 3.413845 2.160648 5.046071 1.090387 14 H 5.203159 2.156443 3.416556 6.023665 2.151746 15 S 2.411556 3.884176 3.992390 2.504374 4.931674 16 H 1.773441 2.773325 4.544848 4.493103 4.846364 17 H 3.101091 4.196539 3.038942 1.736897 4.262794 18 O 2.854630 5.073554 5.007649 2.976639 6.065501 19 O 3.389896 4.163391 4.509091 3.200012 5.286658 11 12 13 14 15 11 C 0.000000 12 H 3.417994 0.000000 13 H 2.151571 2.496339 0.000000 14 H 1.090901 4.311636 2.468199 0.000000 15 S 4.885221 4.534455 5.963883 5.894817 0.000000 16 H 4.134360 5.467640 5.922204 4.872552 2.372181 17 H 4.721894 3.211024 5.121751 5.793990 2.457333 18 O 6.090048 5.396955 7.075897 7.113554 1.382271 19 O 5.138330 5.077708 6.280661 6.054676 1.427083 16 17 18 19 16 H 0.000000 17 H 4.064663 0.000000 18 O 3.315648 2.635815 0.000000 19 O 2.512769 3.713890 2.444065 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 -0.712036 -1.201617 0.601405 2 6 0 0.653750 -0.646597 0.296887 3 6 0 0.710475 0.781923 0.120584 4 6 0 -0.640903 1.369751 0.250901 5 1 0 1.783859 -2.482898 0.237235 6 1 0 -0.911091 -1.370389 1.677313 7 6 0 1.818574 -1.402035 0.156982 8 6 0 1.921225 1.422626 -0.099534 9 1 0 -0.866031 2.292714 -0.332244 10 6 0 3.084541 0.643829 -0.201217 11 6 0 3.029714 -0.744302 -0.088201 12 1 0 1.965978 2.502205 -0.194683 13 1 0 4.044363 1.131226 -0.374803 14 1 0 3.945894 -1.327951 -0.188366 15 16 0 -1.801440 -0.019874 -0.111259 16 1 0 -0.842970 -2.179428 0.100636 17 1 0 -0.762345 1.703882 1.298504 18 8 0 -2.919508 0.354744 0.610030 19 8 0 -1.921324 -0.516350 -1.443815 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5224051 0.6987465 0.6163410 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 342.7036641502 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\zw4415\Year 3\computational\Zinan_Wang_EX3_P_Chele_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.002389 -0.000144 -0.004671 Ang= -0.60 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) = -0.799543408674E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9977 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 0.008841854 0.008194965 -0.003001270 2 6 0.005048269 -0.004142865 -0.004643859 3 6 -0.006599088 0.019290111 0.002076364 4 6 -0.009872292 -0.008317989 0.014492176 5 1 0.000517363 0.001875691 -0.000356828 6 1 0.005929540 0.000506908 0.001042218 7 6 -0.010556671 -0.002129475 -0.002891393 8 6 -0.003279043 0.001962194 0.001397051 9 1 0.006198026 0.008120836 0.000413011 10 6 0.002626961 -0.000155798 0.000089070 11 6 0.004981224 -0.001690002 0.000366501 12 1 0.000287084 -0.001419885 0.000341713 13 1 -0.000559967 -0.000320829 0.000008475 14 1 -0.000524988 0.000092441 0.000094043 15 16 0.065288309 -0.016558470 0.004239351 16 1 0.001038291 0.005684370 -0.001333233 17 1 -0.005405182 -0.000820038 -0.001225126 18 8 -0.057332887 0.002327318 -0.032300696 19 8 -0.006626803 -0.012499482 0.021192432 ------------------------------------------------------------------- Cartesian Forces: Max 0.065288309 RMS 0.013857077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064980561 RMS 0.007690634 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -2.00D-02 DEPred=-1.55D-02 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 5.0454D+00 1.1015D+00 Trust test= 1.29D+00 RLast= 3.67D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00459 0.00924 0.01186 0.01507 0.02035 Eigenvalues --- 0.02062 0.02083 0.02126 0.02127 0.02151 Eigenvalues --- 0.02296 0.03908 0.04878 0.04961 0.05637 Eigenvalues --- 0.05993 0.06148 0.07807 0.08743 0.09205 Eigenvalues --- 0.09980 0.12849 0.15961 0.15998 0.16001 Eigenvalues --- 0.16003 0.19978 0.21996 0.22143 0.22653 Eigenvalues --- 0.24028 0.25059 0.26062 0.31950 0.32438 Eigenvalues --- 0.32590 0.32720 0.32737 0.34820 0.34946 Eigenvalues --- 0.34959 0.35015 0.37162 0.40359 0.41672 Eigenvalues --- 0.44113 0.45076 0.45792 0.47253 0.69828 Eigenvalues --- 1.20561 RFO step: Lambda=-1.56992503D-02 EMin= 4.58626290D-03 Quartic linear search produced a step of 0.77010. Iteration 1 RMS(Cart)= 0.07978515 RMS(Int)= 0.00845694 Iteration 2 RMS(Cart)= 0.00826179 RMS(Int)= 0.00254837 Iteration 3 RMS(Cart)= 0.00009768 RMS(Int)= 0.00254658 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00254658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84474 -0.00710 -0.03724 0.00480 -0.03334 2.81140 R2 2.09213 -0.00195 -0.00325 -0.00741 -0.01066 2.08147 R3 3.32249 0.01983 0.08036 -0.01438 0.06657 3.38905 R4 2.09071 0.00344 0.01506 -0.00598 0.00909 2.09980 R5 2.72211 -0.00980 -0.01461 0.00346 -0.01025 2.71185 R6 2.63688 -0.00580 -0.02184 0.01006 -0.01195 2.62493 R7 2.79574 0.00065 -0.00245 0.02114 0.02057 2.81631 R8 2.62180 -0.00027 -0.01077 0.00836 -0.00237 2.61943 R9 2.10652 -0.00868 -0.02940 -0.00804 -0.03745 2.06907 R10 3.48912 -0.01576 -0.08505 -0.00223 -0.08952 3.39960 R11 2.09057 0.00210 0.00608 0.00646 0.01254 2.10311 R12 2.04921 0.00181 0.00465 0.00107 0.00572 2.05493 R13 2.64534 0.00411 0.00570 0.00653 0.01219 2.65753 R14 2.65247 0.00114 -0.00275 0.00818 0.00563 2.65810 R15 2.04976 0.00136 0.00118 0.00301 0.00420 2.05396 R16 2.63391 -0.00092 -0.00623 0.00246 -0.00362 2.63028 R17 2.06053 -0.00032 -0.00138 0.00043 -0.00095 2.05958 R18 2.06150 -0.00040 -0.00067 -0.00043 -0.00110 2.06041 R19 2.61211 0.06498 0.02465 0.02019 0.04484 2.65696 R20 2.69680 0.01952 0.04630 0.00779 0.05409 2.75089 A1 1.99975 0.00057 -0.00934 -0.00290 -0.01718 1.98257 A2 1.80530 -0.00390 -0.04542 0.02398 -0.02411 1.78119 A3 1.91949 -0.00201 0.00756 0.01867 0.03080 1.95029 A4 1.96598 0.00184 0.00306 -0.03977 -0.03539 1.93059 A5 1.85862 -0.00239 -0.00446 -0.00947 -0.01394 1.84468 A6 1.91478 0.00629 0.05415 0.01179 0.06375 1.97854 A7 2.01099 -0.00068 0.01308 0.00123 0.01156 2.02256 A8 2.18713 -0.00242 -0.02207 -0.00502 -0.02616 2.16097 A9 2.08489 0.00308 0.00889 0.00334 0.01280 2.09769 A10 1.92547 0.00743 0.04114 0.01686 0.05788 1.98335 A11 2.10802 -0.00126 -0.01053 -0.00682 -0.01819 2.08983 A12 2.24929 -0.00619 -0.02938 -0.00973 -0.03934 2.20996 A13 2.05712 0.00234 0.00832 -0.02225 -0.01501 2.04211 A14 1.83157 -0.00277 -0.02866 -0.00355 -0.03595 1.79562 A15 1.87936 -0.00041 0.02687 0.01455 0.04393 1.92330 A16 1.97535 0.00035 -0.00068 0.03788 0.04020 2.01555 A17 1.79583 0.00032 0.00602 -0.00468 0.00076 1.79659 A18 1.92203 0.00020 -0.00912 -0.02432 -0.03341 1.88863 A19 2.10073 0.00005 -0.00115 0.00301 0.00203 2.10276 A20 2.07765 0.00073 0.00287 0.00244 0.00495 2.08260 A21 2.10481 -0.00078 -0.00171 -0.00545 -0.00699 2.09782 A22 2.06978 0.00199 0.01111 0.00617 0.01732 2.08710 A23 2.10546 -0.00064 -0.00472 -0.00244 -0.00718 2.09828 A24 2.10794 -0.00135 -0.00640 -0.00372 -0.01014 2.09780 A25 2.11077 -0.00216 -0.00548 -0.00007 -0.00537 2.10540 A26 2.08641 0.00051 0.00030 -0.00104 -0.00085 2.08556 A27 2.08600 0.00164 0.00518 0.00111 0.00619 2.09218 A28 2.11318 -0.00242 -0.00736 -0.00315 -0.01059 2.10259 A29 2.08440 0.00086 0.00333 0.00029 0.00362 2.08802 A30 2.08559 0.00156 0.00405 0.00290 0.00695 2.09254 A31 1.60770 0.00115 0.05025 0.02970 0.07828 1.68598 A32 2.06217 -0.00329 -0.02568 -0.08046 -0.11523 1.94693 A33 1.76880 0.00715 -0.02559 0.09596 0.07929 1.84809 A34 1.77428 0.00589 -0.00853 0.13518 0.13834 1.91262 A35 2.09185 -0.00758 0.01283 -0.16162 -0.15302 1.93883 A36 2.11016 -0.00329 0.00760 -0.02875 -0.02185 2.08831 D1 -1.69261 -0.00457 0.00236 -0.06005 -0.05549 -1.74810 D2 1.46898 -0.00335 0.02482 -0.03384 -0.00789 1.46109 D3 0.45398 -0.00469 -0.03370 -0.09442 -0.12363 0.33034 D4 -2.66761 -0.00347 -0.01124 -0.06821 -0.07604 -2.74365 D5 2.49803 -0.00039 0.00890 -0.05957 -0.04804 2.44999 D6 -0.62356 0.00083 0.03135 -0.03336 -0.00044 -0.62401 D7 -0.57313 0.00143 0.02788 0.08151 0.11119 -0.46194 D8 -2.39570 -0.00540 0.01248 -0.07619 -0.05785 -2.45355 D9 1.53921 -0.00494 0.05056 -0.06212 -0.00846 1.53076 D10 1.59565 0.00058 -0.01401 0.07116 0.05723 1.65288 D11 -0.22692 -0.00625 -0.02941 -0.08654 -0.11181 -0.33873 D12 -2.57519 -0.00579 0.00867 -0.07247 -0.06241 -2.63760 D13 -2.62049 0.00295 0.01649 0.04196 0.05852 -2.56197 D14 1.84013 -0.00388 0.00109 -0.11573 -0.11052 1.72961 D15 -0.50814 -0.00342 0.03917 -0.10166 -0.06113 -0.56927 D16 -0.02722 0.00148 -0.01456 0.04912 0.03496 0.00773 D17 3.08644 0.00052 0.01080 0.05944 0.07256 -3.12419 D18 3.09562 0.00027 -0.03543 0.02446 -0.01127 3.08435 D19 -0.07390 -0.00069 -0.01007 0.03478 0.02633 -0.04757 D20 0.03296 -0.00103 -0.01041 -0.03978 -0.04996 -0.01700 D21 -3.10879 -0.00077 -0.00696 -0.04452 -0.05206 3.12233 D22 -3.08785 0.00028 0.01293 -0.01252 -0.00038 -3.08822 D23 0.05359 0.00054 0.01639 -0.01726 -0.00248 0.05111 D24 -2.61057 -0.00232 0.04713 -0.00964 0.03976 -2.57081 D25 -0.39392 -0.00252 0.02730 0.02205 0.05235 -0.34157 D26 1.65353 -0.00385 0.01573 -0.00086 0.01544 1.66897 D27 0.56184 -0.00140 0.01790 -0.02115 -0.00153 0.56032 D28 2.77849 -0.00160 -0.00194 0.01054 0.01107 2.78956 D29 -1.45725 -0.00293 -0.01350 -0.01237 -0.02584 -1.48309 D30 0.04458 0.00046 -0.00297 -0.02741 -0.03115 0.01342 D31 -3.10110 0.00015 -0.00622 -0.02412 -0.03030 -3.13140 D32 -3.13066 -0.00043 0.03050 -0.01450 0.01353 -3.11713 D33 0.00685 -0.00074 0.02725 -0.01121 0.01438 0.02123 D34 0.58147 -0.00247 -0.04113 -0.06801 -0.10968 0.47179 D35 2.66404 -0.00464 -0.05626 -0.12212 -0.17291 2.49113 D36 -1.24010 -0.01010 -0.04267 -0.16802 -0.20579 -1.44589 D37 2.84737 -0.00135 -0.05378 -0.07293 -0.12970 2.71767 D38 -1.35325 -0.00352 -0.06890 -0.12704 -0.19293 -1.54618 D39 1.02579 -0.00898 -0.05531 -0.17294 -0.22581 0.79999 D40 -1.43663 -0.00060 -0.05254 -0.07160 -0.12698 -1.56361 D41 0.64594 -0.00278 -0.06766 -0.12570 -0.19021 0.45573 D42 3.02498 -0.00824 -0.05408 -0.17161 -0.22309 2.80189 D43 -0.00665 -0.00004 -0.00951 -0.00579 -0.01482 -0.02147 D44 3.13061 -0.00001 -0.00645 0.00388 -0.00198 3.12863 D45 3.13478 0.00022 -0.00604 -0.01054 -0.01692 3.11786 D46 -0.01115 0.00025 -0.00298 -0.00087 -0.00407 -0.01522 D47 0.00329 -0.00014 0.00960 0.00371 0.01298 0.01627 D48 3.14086 -0.00021 0.00316 0.00403 0.00753 -3.13479 D49 -3.13421 0.00018 0.01286 0.00042 0.01212 -3.12209 D50 0.00336 0.00010 0.00642 0.00073 0.00668 0.01003 D51 -0.02289 -0.00002 -0.00357 0.01319 0.01028 -0.01261 D52 3.12305 -0.00005 -0.00663 0.00352 -0.00259 3.12045 D53 3.12273 0.00006 0.00287 0.01288 0.01576 3.13849 D54 -0.01453 0.00003 -0.00019 0.00321 0.00289 -0.01164 Item Value Threshold Converged? Maximum Force 0.064981 0.000450 NO RMS Force 0.007691 0.000300 NO Maximum Displacement 0.527356 0.001800 NO RMS Displacement 0.082762 0.001200 NO Predicted change in Energy=-1.407770D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825513 1.437976 0.233700 2 6 0 0.494314 0.753549 0.288116 3 6 0 0.464300 -0.675881 0.164825 4 6 0 -0.907382 -1.231947 -0.009410 5 1 0 1.717321 2.486890 0.667684 6 1 0 -1.051944 1.881481 -0.748776 7 6 0 1.695929 1.409189 0.524187 8 6 0 1.646993 -1.396251 0.225642 9 1 0 -1.101573 -2.220034 0.420462 10 6 0 2.863466 -0.718486 0.424068 11 6 0 2.887658 0.664554 0.578871 12 1 0 1.634391 -2.478294 0.123699 13 1 0 3.793217 -1.285686 0.465271 14 1 0 3.835194 1.175515 0.751766 15 16 0 -1.958535 0.096110 0.596984 16 1 0 -0.885580 2.274819 0.962243 17 1 0 -1.126360 -1.382959 -1.090073 18 8 0 -3.120817 0.174087 -0.190328 19 8 0 -2.072860 0.052753 2.047548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487731 0.000000 3 C 2.477247 1.435051 0.000000 4 C 2.682218 2.448564 1.490328 0.000000 5 H 2.784702 2.155061 3.438903 4.601877 0.000000 6 H 1.101465 2.176761 3.110267 3.203278 3.168866 7 C 2.538283 1.389054 2.448177 3.746672 1.087423 8 C 3.761142 2.440125 1.386143 2.570423 3.908852 9 H 3.673163 3.377361 2.213982 1.094905 5.492032 10 C 4.277281 2.792535 2.413508 3.830253 3.412834 11 C 3.808538 2.412582 2.800154 4.283120 2.167599 12 H 4.626057 3.430980 2.149302 2.834027 4.995583 13 H 5.366994 3.882347 3.397619 4.724811 4.310759 14 H 4.696751 3.399192 3.890385 5.372829 2.492420 15 S 1.793411 2.558143 2.579314 1.798992 4.385516 16 H 1.111165 2.161670 3.341359 3.638954 2.628086 17 H 3.130585 3.015071 2.145909 1.112919 5.113899 18 O 2.654362 3.692405 3.701573 2.628489 5.430729 19 O 2.600915 3.190156 3.242334 2.690700 4.711106 6 7 8 9 10 6 H 0.000000 7 C 3.065012 0.000000 8 C 4.356291 2.821704 0.000000 9 H 4.265208 4.583452 2.875967 0.000000 10 C 4.844154 2.429026 1.406607 4.239834 0.000000 11 C 4.331746 1.406304 2.431241 4.925434 1.391887 12 H 5.194733 3.908543 1.086909 2.764103 2.167434 13 H 5.914426 3.415324 2.162388 4.983370 1.089885 14 H 5.160827 2.163990 3.417457 6.000932 2.153807 15 S 2.412577 3.883888 3.919805 2.475897 4.893380 16 H 1.763513 2.757788 4.520316 4.532536 4.827510 17 H 3.283076 4.285702 3.069653 1.727143 4.318895 18 O 2.739944 5.023649 5.036963 3.190960 6.081596 19 O 3.493700 4.285360 4.388195 2.959116 5.253362 11 12 13 14 15 11 C 0.000000 12 H 3.413994 0.000000 13 H 2.153225 2.489882 0.000000 14 H 1.090321 4.311418 2.478175 0.000000 15 S 4.879451 4.445298 5.916870 5.895454 0.000000 16 H 4.120346 5.444768 5.900450 4.851647 2.455895 17 H 4.805207 3.208543 5.160503 5.878365 2.392974 18 O 6.077334 5.453966 7.096802 7.090592 1.406001 19 O 5.209419 4.883759 6.221404 6.151808 1.455707 16 17 18 19 16 H 0.000000 17 H 4.201109 0.000000 18 O 3.276855 2.685478 0.000000 19 O 2.743190 3.577960 2.474070 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 -0.676341 -1.315244 0.419248 2 6 0 0.661339 -0.687760 0.245412 3 6 0 0.677431 0.745820 0.182458 4 6 0 -0.671718 1.364942 0.314978 5 1 0 1.821128 -2.495233 0.065919 6 1 0 -0.888793 -1.620313 1.456081 7 6 0 1.835886 -1.407914 0.068526 8 6 0 1.878988 1.412648 0.000814 9 1 0 -0.848070 2.295091 -0.235058 10 6 0 3.068756 0.674939 -0.136226 11 6 0 3.047365 -0.716544 -0.110405 12 1 0 1.901516 2.498611 -0.038538 13 1 0 4.013545 1.200894 -0.272590 14 1 0 3.974102 -1.276719 -0.237530 15 16 0 -1.778353 0.005277 -0.088804 16 1 0 -0.781399 -2.236756 -0.192689 17 1 0 -0.856266 1.661516 1.371659 18 8 0 -2.920338 0.068300 0.728960 19 8 0 -1.931207 -0.135406 -1.529612 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5033981 0.6990319 0.6205734 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 342.3790845289 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\zw4415\Year 3\computational\Zinan_Wang_EX3_P_Chele_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998163 -0.060431 -0.000171 -0.004370 Ang= -6.95 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) = -0.940719574256E-01 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 0.9973 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 -0.005208412 -0.006264692 0.000878816 2 6 0.004397972 -0.004491771 0.000822163 3 6 -0.002430544 0.009351812 0.000432300 4 6 -0.005700326 0.009700153 -0.006685920 5 1 0.000425666 0.000517766 -0.000546132 6 1 0.002790052 0.003315619 -0.001673689 7 6 0.001617627 -0.001519228 -0.001935777 8 6 0.000241077 -0.001383333 -0.000408961 9 1 0.002954288 -0.000651376 0.005370328 10 6 0.000092759 -0.000491922 -0.000064969 11 6 0.000218734 0.000373225 0.000325936 12 1 0.000512576 -0.000999550 0.000201002 13 1 -0.000456347 -0.000285491 0.000008286 14 1 -0.000680923 0.000183884 -0.000109497 15 16 0.034173241 0.000334639 0.037305923 16 1 -0.001285747 -0.001710050 -0.001581443 17 1 0.001456445 -0.003234966 -0.000828210 18 8 -0.029785302 0.001760008 -0.022701420 19 8 -0.003332834 -0.004504728 -0.008808734 ------------------------------------------------------------------- Cartesian Forces: Max 0.037305923 RMS 0.008925200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037431870 RMS 0.004072572 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.41D-02 DEPred=-1.41D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.10D-01 DXNew= 5.0454D+00 2.1310D+00 Trust test= 1.00D+00 RLast= 7.10D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00393 0.00916 0.01189 0.01547 0.02053 Eigenvalues --- 0.02061 0.02083 0.02126 0.02128 0.02151 Eigenvalues --- 0.02659 0.04308 0.04813 0.05547 0.05814 Eigenvalues --- 0.06013 0.06309 0.07868 0.08467 0.09202 Eigenvalues --- 0.09978 0.12920 0.15809 0.15998 0.16000 Eigenvalues --- 0.16004 0.18095 0.21996 0.22265 0.22762 Eigenvalues --- 0.23947 0.25098 0.26901 0.32006 0.32420 Eigenvalues --- 0.32611 0.32745 0.32798 0.34818 0.34944 Eigenvalues --- 0.34957 0.35020 0.37373 0.39599 0.41465 Eigenvalues --- 0.44357 0.44850 0.45768 0.47152 0.72020 Eigenvalues --- 1.04889 RFO step: Lambda=-5.36429176D-03 EMin= 3.92927677D-03 Quartic linear search produced a step of 0.15448. Iteration 1 RMS(Cart)= 0.05375951 RMS(Int)= 0.00194199 Iteration 2 RMS(Cart)= 0.00205978 RMS(Int)= 0.00051393 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00051393 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81140 0.00374 -0.00515 0.01253 0.00705 2.81846 R2 2.08147 0.00225 -0.00165 0.01139 0.00974 2.09121 R3 3.38905 0.00001 0.01028 -0.00248 0.00782 3.39687 R4 2.09980 -0.00226 0.00140 -0.00783 -0.00642 2.09337 R5 2.71185 -0.00752 -0.00158 -0.02073 -0.02224 2.68961 R6 2.62493 0.00092 -0.00185 -0.00315 -0.00508 2.61986 R7 2.81631 -0.00185 0.00318 -0.00677 -0.00311 2.81321 R8 2.61943 0.00158 -0.00037 0.00165 0.00127 2.62070 R9 2.06907 0.00217 -0.00578 0.00431 -0.00147 2.06760 R10 3.39960 -0.00426 -0.01383 -0.02968 -0.04380 3.35580 R11 2.10311 0.00096 0.00194 0.00209 0.00402 2.10714 R12 2.05493 0.00045 0.00088 0.00201 0.00289 2.05782 R13 2.65753 -0.00029 0.00188 0.00242 0.00432 2.66185 R14 2.65810 -0.00084 0.00087 -0.00024 0.00072 2.65882 R15 2.05396 0.00097 0.00065 0.00370 0.00434 2.05830 R16 2.63028 0.00023 -0.00056 -0.00151 -0.00198 2.62831 R17 2.05958 -0.00024 -0.00015 -0.00047 -0.00062 2.05896 R18 2.06041 -0.00052 -0.00017 -0.00141 -0.00158 2.05883 R19 2.65696 0.03743 0.00693 0.03993 0.04686 2.70382 R20 2.75089 -0.00838 0.00836 -0.02195 -0.01359 2.73730 A1 1.98257 -0.00257 -0.00265 -0.02919 -0.03247 1.95010 A2 1.78119 0.00275 -0.00372 0.01303 0.00817 1.78935 A3 1.95029 -0.00001 0.00476 0.01206 0.01751 1.96780 A4 1.93059 0.00205 -0.00547 0.01888 0.01422 1.94481 A5 1.84468 -0.00041 -0.00215 -0.01519 -0.01736 1.82731 A6 1.97854 -0.00183 0.00985 0.00116 0.01039 1.98893 A7 2.02256 -0.00360 0.00179 -0.01439 -0.01344 2.00911 A8 2.16097 0.00391 -0.00404 0.01508 0.01149 2.17246 A9 2.09769 -0.00029 0.00198 0.00106 0.00305 2.10074 A10 1.98335 0.00132 0.00894 0.01367 0.02253 2.00588 A11 2.08983 0.00181 -0.00281 0.00300 -0.00016 2.08967 A12 2.20996 -0.00312 -0.00608 -0.01679 -0.02273 2.18723 A13 2.04211 -0.00222 -0.00232 -0.04302 -0.04591 1.99620 A14 1.79562 0.00304 -0.00555 0.01293 0.00603 1.80165 A15 1.92330 -0.00226 0.00679 0.00807 0.01481 1.93810 A16 2.01555 -0.00195 0.00621 -0.02477 -0.01865 1.99690 A17 1.79659 0.00088 0.00012 0.00979 0.01021 1.80681 A18 1.88863 0.00265 -0.00516 0.04470 0.03914 1.92777 A19 2.10276 0.00023 0.00031 0.00149 0.00191 2.10467 A20 2.08260 0.00023 0.00077 0.00224 0.00277 2.08538 A21 2.09782 -0.00046 -0.00108 -0.00373 -0.00470 2.09312 A22 2.08710 -0.00063 0.00268 0.00105 0.00363 2.09073 A23 2.09828 0.00088 -0.00111 0.00445 0.00338 2.10166 A24 2.09780 -0.00025 -0.00157 -0.00548 -0.00701 2.09079 A25 2.10540 -0.00081 -0.00083 -0.00377 -0.00458 2.10082 A26 2.08556 -0.00008 -0.00013 -0.00293 -0.00309 2.08247 A27 2.09218 0.00090 0.00096 0.00678 0.00771 2.09989 A28 2.10259 -0.00028 -0.00164 -0.00209 -0.00378 2.09881 A29 2.08802 -0.00036 0.00056 -0.00301 -0.00243 2.08559 A30 2.09254 0.00064 0.00107 0.00511 0.00620 2.09875 A31 1.68598 -0.00411 0.01209 0.00193 0.01328 1.69926 A32 1.94693 0.00056 -0.01780 -0.00567 -0.02474 1.92219 A33 1.84809 0.00506 0.01225 0.03023 0.04420 1.89229 A34 1.91262 -0.00053 0.02137 -0.04857 -0.02545 1.88717 A35 1.93883 0.00001 -0.02364 0.01250 -0.01260 1.92624 A36 2.08831 -0.00135 -0.00338 0.01058 0.00713 2.09544 D1 -1.74810 -0.00244 -0.00857 -0.04096 -0.04890 -1.79700 D2 1.46109 -0.00268 -0.00122 -0.07082 -0.07158 1.38952 D3 0.33034 0.00045 -0.01910 -0.02456 -0.04283 0.28752 D4 -2.74365 0.00021 -0.01175 -0.05442 -0.06550 -2.80915 D5 2.44999 -0.00008 -0.00742 -0.00943 -0.01630 2.43369 D6 -0.62401 -0.00032 -0.00007 -0.03929 -0.03897 -0.66297 D7 -0.46194 -0.00056 0.01718 0.03677 0.05453 -0.40741 D8 -2.45355 0.00184 -0.00894 0.09182 0.08394 -2.36961 D9 1.53076 -0.00076 -0.00131 0.05855 0.05822 1.58898 D10 1.65288 -0.00104 0.00884 0.01904 0.02792 1.68080 D11 -0.33873 0.00137 -0.01727 0.07409 0.05733 -0.28140 D12 -2.63760 -0.00124 -0.00964 0.04082 0.03161 -2.60599 D13 -2.56197 -0.00135 0.00904 0.01359 0.02267 -2.53930 D14 1.72961 0.00105 -0.01707 0.06864 0.05208 1.78169 D15 -0.56927 -0.00155 -0.00944 0.03536 0.02636 -0.54291 D16 0.00773 0.00051 0.00540 -0.00639 -0.00092 0.00681 D17 -3.12419 0.00030 0.01121 0.00674 0.01844 -3.10574 D18 3.08435 0.00092 -0.00174 0.02292 0.02113 3.10547 D19 -0.04757 0.00071 0.00407 0.03605 0.04049 -0.00708 D20 -0.01700 -0.00042 -0.00772 0.00362 -0.00404 -0.02103 D21 3.12233 -0.00049 -0.00804 0.00037 -0.00779 3.11454 D22 -3.08822 -0.00056 -0.00006 -0.02692 -0.02725 -3.11548 D23 0.05111 -0.00063 -0.00038 -0.03018 -0.03101 0.02010 D24 -2.57081 -0.00012 0.00614 0.08222 0.08838 -2.48243 D25 -0.34157 -0.00170 0.00809 0.03088 0.03964 -0.30193 D26 1.66897 0.00195 0.00239 0.09225 0.09492 1.76389 D27 0.56032 0.00014 -0.00024 0.06816 0.06794 0.62825 D28 2.78956 -0.00143 0.00171 0.01682 0.01919 2.80875 D29 -1.48309 0.00221 -0.00399 0.07819 0.07448 -1.40861 D30 0.01342 -0.00030 -0.00481 -0.01851 -0.02349 -0.01006 D31 -3.13140 -0.00022 -0.00468 -0.01409 -0.01876 3.13303 D32 -3.11713 -0.00057 0.00209 -0.00373 -0.00225 -3.11938 D33 0.02123 -0.00049 0.00222 0.00069 0.00248 0.02371 D34 0.47179 0.00072 -0.01694 -0.04228 -0.05912 0.41267 D35 2.49113 -0.00067 -0.02671 -0.06222 -0.08796 2.40316 D36 -1.44589 -0.00301 -0.03179 -0.07980 -0.11047 -1.55637 D37 2.71767 -0.00106 -0.02004 -0.10453 -0.12495 2.59272 D38 -1.54618 -0.00245 -0.02980 -0.12447 -0.15380 -1.69998 D39 0.79999 -0.00478 -0.03488 -0.14204 -0.17631 0.62368 D40 -1.56361 0.00070 -0.01962 -0.07648 -0.09673 -1.66034 D41 0.45573 -0.00069 -0.02938 -0.09641 -0.12558 0.33015 D42 2.80189 -0.00302 -0.03446 -0.11399 -0.14809 2.65380 D43 -0.02147 0.00016 -0.00229 0.00758 0.00533 -0.01615 D44 3.12863 0.00016 -0.00031 0.00616 0.00592 3.13455 D45 3.11786 0.00009 -0.00261 0.00434 0.00160 3.11947 D46 -0.01522 0.00009 -0.00063 0.00292 0.00219 -0.01302 D47 0.01627 -0.00016 0.00201 -0.00410 -0.00221 0.01406 D48 -3.13479 0.00004 0.00116 0.00517 0.00633 -3.12846 D49 -3.12209 -0.00024 0.00187 -0.00854 -0.00693 -3.12902 D50 0.01003 -0.00004 0.00103 0.00074 0.00161 0.01165 D51 -0.01261 0.00027 0.00159 0.01000 0.01168 -0.00093 D52 3.12045 0.00026 -0.00040 0.01138 0.01104 3.13149 D53 3.13849 0.00008 0.00243 0.00074 0.00311 -3.14159 D54 -0.01164 0.00007 0.00045 0.00212 0.00247 -0.00916 Item Value Threshold Converged? Maximum Force 0.037432 0.000450 NO RMS Force 0.004073 0.000300 NO Maximum Displacement 0.248862 0.001800 NO RMS Displacement 0.053717 0.001200 NO Predicted change in Energy=-3.583895D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826566 1.446852 0.284921 2 6 0 0.500587 0.766847 0.311860 3 6 0 0.456930 -0.648818 0.171434 4 6 0 -0.907734 -1.221661 0.011042 5 1 0 1.745218 2.494688 0.643189 6 1 0 -1.017560 1.934181 -0.690086 7 6 0 1.710162 1.414347 0.511080 8 6 0 1.632858 -1.381932 0.226102 9 1 0 -1.059208 -2.177275 0.521894 10 6 0 2.861251 -0.720354 0.407707 11 6 0 2.900822 0.662690 0.549348 12 1 0 1.611602 -2.466499 0.127943 13 1 0 3.781616 -1.302758 0.437153 14 1 0 3.852161 1.172055 0.699287 15 16 0 -1.966828 0.087731 0.574359 16 1 0 -0.903875 2.264854 1.027915 17 1 0 -1.118527 -1.460921 -1.057441 18 8 0 -3.078376 0.178027 -0.322020 19 8 0 -2.192314 -0.024671 2.000794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491464 0.000000 3 C 2.460096 1.423283 0.000000 4 C 2.683758 2.455203 1.488684 0.000000 5 H 2.800069 2.155068 3.429850 4.609665 0.000000 6 H 1.106620 2.161327 3.096486 3.234653 3.118450 7 C 2.546996 1.386368 2.437745 3.748593 1.088952 8 C 3.748898 2.430359 1.386813 2.554710 3.900611 9 H 3.639309 3.338402 2.181210 1.094127 5.450390 10 C 4.279235 2.791719 2.416961 3.822813 3.411375 11 C 3.818147 2.414203 2.799193 4.283182 2.168050 12 H 4.613417 3.423844 2.153862 2.812533 4.989660 13 H 5.368321 3.881252 3.398791 4.709368 4.313926 14 H 4.705071 3.398138 3.888676 5.372164 2.488315 15 S 1.797549 2.572594 2.565045 1.775814 4.424643 16 H 1.107766 2.174689 3.327888 3.631781 2.686733 17 H 3.215947 3.075624 2.156782 1.115049 5.171075 18 O 2.654984 3.682049 3.664090 2.604178 5.437426 19 O 2.640997 3.275777 3.279423 2.653686 4.867691 6 7 8 9 10 6 H 0.000000 7 C 3.025474 0.000000 8 C 4.342893 2.811826 0.000000 9 H 4.286572 4.535337 2.822638 0.000000 10 C 4.826684 2.427477 1.406988 4.183977 0.000000 11 C 4.301930 1.408590 2.427488 4.873191 1.390841 12 H 5.191113 3.900959 1.089208 2.715157 2.165390 13 H 5.897502 3.417462 2.160549 4.919913 1.089556 14 H 5.121071 2.163859 3.416439 5.947354 2.155953 15 S 2.430907 3.909497 3.903707 2.440651 4.898074 16 H 1.753225 2.797082 4.514085 4.473555 4.844823 17 H 3.416411 4.327691 3.037078 1.735218 4.305083 18 O 2.732492 5.015240 4.992958 3.215070 6.051344 19 O 3.529587 4.418069 4.429857 2.846890 5.344196 11 12 13 14 15 11 C 0.000000 12 H 3.410498 0.000000 13 H 2.156704 2.481706 0.000000 14 H 1.089486 4.311103 2.489656 0.000000 15 S 4.901553 4.419111 5.915817 5.920472 0.000000 16 H 4.155921 5.433533 5.918673 4.891021 2.464842 17 H 4.821479 3.141644 5.125450 5.892910 2.404310 18 O 6.061764 5.402950 7.058934 7.075556 1.430799 19 O 5.340337 4.892840 6.306055 6.297757 1.448515 16 17 18 19 16 H 0.000000 17 H 4.275065 0.000000 18 O 3.302366 2.658571 0.000000 19 O 2.801516 3.545227 2.494325 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 -0.662131 -1.347490 0.329025 2 6 0 0.678527 -0.707375 0.197291 3 6 0 0.669217 0.715755 0.178673 4 6 0 -0.678336 1.336093 0.303023 5 1 0 1.876748 -2.491305 0.035484 6 1 0 -0.840149 -1.717918 1.356498 7 6 0 1.868505 -1.402435 0.046095 8 6 0 1.859222 1.409221 0.016679 9 1 0 -0.821175 2.231997 -0.308587 10 6 0 3.068126 0.701687 -0.115840 11 6 0 3.074036 -0.689073 -0.102006 12 1 0 1.864046 2.498156 -0.007209 13 1 0 4.000019 1.254495 -0.230343 14 1 0 4.010123 -1.235089 -0.214207 15 16 0 -1.779073 -0.001825 -0.086677 16 1 0 -0.775202 -2.241316 -0.315517 17 1 0 -0.858010 1.698415 1.342145 18 8 0 -2.870378 0.035857 0.837888 19 8 0 -2.036400 -0.044173 -1.511523 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5068597 0.6942365 0.6174153 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 342.1412963093 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\zw4415\Year 3\computational\Zinan_Wang_EX3_P_Chele_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.013652 -0.004350 -0.002400 Ang= -1.66 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) = -0.979883230204E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9972 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 -0.003443853 -0.006221746 0.000269956 2 6 -0.001908289 0.001821729 0.000783411 3 6 0.001974131 0.000350328 0.000551796 4 6 0.000206053 0.003813290 -0.005998632 5 1 0.000148331 -0.000160272 -0.000407164 6 1 0.000337828 0.001493858 -0.000081751 7 6 0.005596439 0.000820863 -0.000229127 8 6 0.003139111 -0.003126353 -0.001120269 9 1 0.000678578 -0.003881180 0.004321239 10 6 -0.001055572 -0.001667745 -0.000779608 11 6 -0.001963664 0.002454206 0.000285151 12 1 0.000075439 0.000053412 0.000082768 13 1 -0.000123656 0.000116839 0.000296925 14 1 -0.000292603 0.000056906 -0.000078816 15 16 0.010138236 0.005289395 0.013771697 16 1 -0.000514071 -0.001951938 -0.000233502 17 1 0.001065556 -0.001391826 0.000803400 18 8 -0.011820937 0.002652792 -0.008178874 19 8 -0.002237059 -0.000522558 -0.004058600 ------------------------------------------------------------------- Cartesian Forces: Max 0.013771697 RMS 0.003702006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014474736 RMS 0.001973892 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -3.92D-03 DEPred=-3.58D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-01 DXNew= 5.0454D+00 1.4384D+00 Trust test= 1.09D+00 RLast= 4.79D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00338 0.00920 0.01151 0.01567 0.02042 Eigenvalues --- 0.02058 0.02082 0.02126 0.02127 0.02150 Eigenvalues --- 0.02592 0.04195 0.04820 0.05505 0.05829 Eigenvalues --- 0.05997 0.06571 0.08010 0.08480 0.09221 Eigenvalues --- 0.10212 0.12574 0.15942 0.15999 0.16001 Eigenvalues --- 0.16004 0.20990 0.21999 0.22363 0.22727 Eigenvalues --- 0.24058 0.24820 0.25788 0.31422 0.32445 Eigenvalues --- 0.32598 0.32764 0.33741 0.34811 0.34940 Eigenvalues --- 0.34949 0.35013 0.37448 0.40042 0.41395 Eigenvalues --- 0.43975 0.45716 0.45941 0.47250 0.70813 Eigenvalues --- 0.88495 RFO step: Lambda=-2.56847895D-03 EMin= 3.37947870D-03 Quartic linear search produced a step of 0.46646. Iteration 1 RMS(Cart)= 0.07720818 RMS(Int)= 0.00320159 Iteration 2 RMS(Cart)= 0.00384531 RMS(Int)= 0.00052099 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00052098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81846 0.00173 0.00329 -0.00418 -0.00088 2.81757 R2 2.09121 0.00067 0.00454 0.00213 0.00667 2.09788 R3 3.39687 -0.00388 0.00365 -0.02220 -0.01879 3.37808 R4 2.09337 -0.00156 -0.00300 -0.00464 -0.00764 2.08574 R5 2.68961 0.00076 -0.01037 0.00915 -0.00120 2.68841 R6 2.61986 0.00349 -0.00237 0.00782 0.00533 2.62518 R7 2.81321 0.00185 -0.00145 0.00722 0.00599 2.81920 R8 2.62070 0.00287 0.00059 0.00567 0.00615 2.62685 R9 2.06760 0.00531 -0.00069 0.01994 0.01925 2.08685 R10 3.35580 0.00514 -0.02043 0.03458 0.01401 3.36981 R11 2.10714 -0.00067 0.00188 -0.00508 -0.00320 2.10394 R12 2.05782 -0.00020 0.00135 -0.00172 -0.00037 2.05745 R13 2.66185 -0.00199 0.00202 -0.00714 -0.00502 2.65683 R14 2.65882 -0.00085 0.00034 -0.00350 -0.00303 2.65579 R15 2.05830 -0.00006 0.00203 -0.00156 0.00047 2.05877 R16 2.62831 0.00221 -0.00092 0.00432 0.00364 2.63195 R17 2.05896 -0.00016 -0.00029 -0.00046 -0.00075 2.05821 R18 2.05883 -0.00024 -0.00074 -0.00049 -0.00122 2.05761 R19 2.70382 0.01447 0.02186 0.00710 0.02896 2.73278 R20 2.73730 -0.00361 -0.00634 -0.00528 -0.01162 2.72568 A1 1.95010 -0.00138 -0.01515 -0.00607 -0.02093 1.92917 A2 1.78935 0.00400 0.00381 0.03044 0.03212 1.82148 A3 1.96780 -0.00099 0.00817 -0.00443 0.00436 1.97216 A4 1.94481 -0.00023 0.00663 -0.00356 0.00363 1.94843 A5 1.82731 0.00054 -0.00810 -0.00466 -0.01314 1.81417 A6 1.98893 -0.00208 0.00485 -0.01225 -0.00702 1.98191 A7 2.00911 -0.00104 -0.00627 0.00455 -0.00310 2.00601 A8 2.17246 0.00209 0.00536 -0.00105 0.00535 2.17781 A9 2.10074 -0.00104 0.00142 -0.00299 -0.00158 2.09917 A10 2.00588 -0.00208 0.01051 -0.00542 0.00401 2.00989 A11 2.08967 0.00135 -0.00007 0.00392 0.00384 2.09351 A12 2.18723 0.00074 -0.01060 0.00183 -0.00778 2.17944 A13 1.99620 -0.00114 -0.02141 -0.01423 -0.03532 1.96088 A14 1.80165 0.00231 0.00281 0.01777 0.01805 1.81969 A15 1.93810 -0.00162 0.00691 -0.00250 0.00434 1.94245 A16 1.99690 -0.00064 -0.00870 -0.00306 -0.01135 1.98555 A17 1.80681 0.00049 0.00476 -0.00131 0.00336 1.81016 A18 1.92777 0.00048 0.01826 0.00311 0.02146 1.94923 A19 2.10467 0.00033 0.00089 0.00112 0.00218 2.10685 A20 2.08538 -0.00042 0.00129 -0.00277 -0.00182 2.08356 A21 2.09312 0.00009 -0.00219 0.00167 -0.00035 2.09277 A22 2.09073 -0.00158 0.00169 -0.00631 -0.00491 2.08582 A23 2.10166 0.00087 0.00158 0.00250 0.00422 2.10588 A24 2.09079 0.00070 -0.00327 0.00381 0.00069 2.09148 A25 2.10082 0.00061 -0.00214 0.00365 0.00157 2.10239 A26 2.08247 -0.00023 -0.00144 -0.00040 -0.00188 2.08059 A27 2.09989 -0.00038 0.00360 -0.00325 0.00031 2.10020 A28 2.09881 0.00108 -0.00176 0.00464 0.00291 2.10172 A29 2.08559 -0.00073 -0.00113 -0.00281 -0.00396 2.08164 A30 2.09875 -0.00035 0.00289 -0.00181 0.00107 2.09982 A31 1.69926 -0.00296 0.00619 -0.00038 0.00314 1.70240 A32 1.92219 -0.00007 -0.01154 -0.01535 -0.02636 1.89583 A33 1.89229 0.00190 0.02062 0.00910 0.03060 1.92289 A34 1.88717 0.00231 -0.01187 0.03371 0.02270 1.90988 A35 1.92624 0.00055 -0.00588 0.00200 -0.00396 1.92228 A36 2.09544 -0.00195 0.00333 -0.02431 -0.02140 2.07404 D1 -1.79700 -0.00121 -0.02281 -0.06701 -0.08948 -1.88648 D2 1.38952 -0.00130 -0.03339 -0.07995 -0.11302 1.27649 D3 0.28752 0.00018 -0.01998 -0.05638 -0.07688 0.21063 D4 -2.80915 0.00009 -0.03055 -0.06932 -0.10043 -2.90957 D5 2.43369 -0.00030 -0.00760 -0.05398 -0.06171 2.37197 D6 -0.66297 -0.00039 -0.01818 -0.06692 -0.08526 -0.74823 D7 -0.40741 0.00049 0.02544 0.08018 0.10591 -0.30151 D8 -2.36961 -0.00071 0.03915 0.04759 0.08724 -2.28237 D9 1.58898 0.00040 0.02716 0.08487 0.11223 1.70121 D10 1.68080 0.00107 0.01302 0.08893 0.10183 1.78263 D11 -0.28140 -0.00013 0.02674 0.05635 0.08317 -0.19823 D12 -2.60599 0.00097 0.01474 0.09362 0.10816 -2.49783 D13 -2.53930 0.00018 0.01058 0.07199 0.08275 -2.45655 D14 1.78169 -0.00102 0.02429 0.03941 0.06409 1.84577 D15 -0.54291 0.00008 0.01230 0.07669 0.08907 -0.45383 D16 0.00681 0.00035 -0.00043 0.00595 0.00530 0.01211 D17 -3.10574 0.00008 0.00860 -0.00551 0.00315 -3.10260 D18 3.10547 0.00053 0.00985 0.01836 0.02789 3.13336 D19 -0.00708 0.00025 0.01889 0.00689 0.02573 0.01866 D20 -0.02103 -0.00019 -0.00188 0.00068 -0.00112 -0.02216 D21 3.11454 -0.00016 -0.00363 0.00478 0.00129 3.11583 D22 -3.11548 -0.00030 -0.01271 -0.01309 -0.02582 -3.14130 D23 0.02010 -0.00026 -0.01446 -0.00898 -0.02341 -0.00331 D24 -2.48243 0.00003 0.04122 0.05417 0.09565 -2.38678 D25 -0.30193 0.00020 0.01849 0.05449 0.07317 -0.22876 D26 1.76389 0.00129 0.04428 0.06697 0.11125 1.87514 D27 0.62825 0.00033 0.03169 0.06640 0.09816 0.72641 D28 2.80875 0.00050 0.00895 0.06672 0.07568 2.88443 D29 -1.40861 0.00159 0.03474 0.07920 0.11376 -1.29485 D30 -0.01006 -0.00008 -0.01096 -0.00085 -0.01179 -0.02185 D31 3.13303 -0.00005 -0.00875 -0.00203 -0.01080 3.12222 D32 -3.11938 -0.00033 -0.00105 -0.01347 -0.01440 -3.13378 D33 0.02371 -0.00031 0.00116 -0.01465 -0.01342 0.01029 D34 0.41267 -0.00036 -0.02758 -0.07854 -0.10574 0.30693 D35 2.40316 -0.00100 -0.04103 -0.08575 -0.12669 2.27648 D36 -1.55637 -0.00128 -0.05153 -0.08903 -0.13990 -1.69627 D37 2.59272 -0.00051 -0.05828 -0.08547 -0.14382 2.44890 D38 -1.69998 -0.00115 -0.07174 -0.09268 -0.16477 -1.86474 D39 0.62368 -0.00143 -0.08224 -0.09596 -0.17798 0.44569 D40 -1.66034 0.00003 -0.04512 -0.08694 -0.13208 -1.79242 D41 0.33015 -0.00062 -0.05858 -0.09416 -0.15303 0.17712 D42 2.65380 -0.00089 -0.06908 -0.09743 -0.16625 2.48756 D43 -0.01615 0.00009 0.00248 0.00510 0.00758 -0.00857 D44 3.13455 0.00005 0.00276 0.00164 0.00436 3.13891 D45 3.11947 0.00013 0.00075 0.00918 0.00998 3.12945 D46 -0.01302 0.00009 0.00102 0.00571 0.00676 -0.00627 D47 0.01406 -0.00007 -0.00103 -0.00292 -0.00398 0.01008 D48 -3.12846 -0.00012 0.00295 -0.00806 -0.00517 -3.13362 D49 -3.12902 -0.00009 -0.00323 -0.00175 -0.00495 -3.13397 D50 0.01165 -0.00015 0.00075 -0.00690 -0.00613 0.00551 D51 -0.00093 0.00006 0.00545 0.00081 0.00621 0.00528 D52 3.13149 0.00010 0.00515 0.00430 0.00944 3.14093 D53 -3.14159 0.00011 0.00145 0.00601 0.00742 -3.13417 D54 -0.00916 0.00015 0.00115 0.00949 0.01064 0.00148 Item Value Threshold Converged? Maximum Force 0.014475 0.000450 NO RMS Force 0.001974 0.000300 NO Maximum Displacement 0.380374 0.001800 NO RMS Displacement 0.076826 0.001200 NO Predicted change in Energy=-1.997413D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826357 1.437573 0.352406 2 6 0 0.504933 0.766234 0.346109 3 6 0 0.462887 -0.647839 0.195932 4 6 0 -0.903181 -1.230070 0.052760 5 1 0 1.762565 2.500359 0.613304 6 1 0 -0.982296 2.001994 -0.590752 7 6 0 1.722065 1.418532 0.497560 8 6 0 1.641763 -1.383920 0.222787 9 1 0 -1.033949 -2.147103 0.653977 10 6 0 2.870346 -0.718081 0.372263 11 6 0 2.910733 0.667757 0.505001 12 1 0 1.621505 -2.468960 0.126922 13 1 0 3.791585 -1.298956 0.385143 14 1 0 3.863893 1.181113 0.621291 15 16 0 -1.997828 0.097779 0.520150 16 1 0 -0.918449 2.205220 1.140088 17 1 0 -1.090616 -1.569666 -0.990841 18 8 0 -3.023782 0.252555 -0.487191 19 8 0 -2.393600 -0.047137 1.899567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490996 0.000000 3 C 2.456741 1.422647 0.000000 4 C 2.685518 2.460502 1.491855 0.000000 5 H 2.810712 2.158754 3.431401 4.619146 0.000000 6 H 1.110151 2.148641 3.119140 3.296453 3.038483 7 C 2.552624 1.389187 2.438523 3.755643 1.088755 8 C 3.750899 2.435314 1.390067 2.555253 3.905729 9 H 3.603324 3.309150 2.167513 1.104315 5.424117 10 C 4.279352 2.792679 2.414930 3.821481 3.412277 11 C 3.818605 2.413052 2.796117 4.283948 2.165283 12 H 4.615612 3.429469 2.159546 2.813252 4.995057 13 H 5.367965 3.881831 3.397056 4.707021 4.313209 14 H 4.704946 3.395653 3.884950 5.372339 2.481139 15 S 1.787605 2.596331 2.591560 1.783225 4.463365 16 H 1.103724 2.174189 3.307486 3.603295 2.748171 17 H 3.304184 3.128840 2.161380 1.113356 5.222932 18 O 2.633983 3.661978 3.665273 2.643232 5.401188 19 O 2.655997 3.387668 3.379753 2.651674 5.041618 6 7 8 9 10 6 H 0.000000 7 C 2.972948 0.000000 8 C 4.360268 2.817034 0.000000 9 H 4.332092 4.509305 2.815636 0.000000 10 C 4.813424 2.428860 1.405383 4.167131 0.000000 11 C 4.258701 1.405934 2.428849 4.848314 1.392766 12 H 5.223434 3.906414 1.089455 2.726319 2.164572 13 H 5.885454 3.417643 2.157617 4.906873 1.089157 14 H 5.062454 2.158496 3.417025 5.921735 2.157797 15 S 2.427229 3.947468 3.940874 2.446726 4.938281 16 H 1.743899 2.829141 4.503116 4.380909 4.846670 17 H 3.595630 4.365299 2.995545 1.744154 4.274631 18 O 2.690525 4.985208 4.994940 3.319648 6.035026 19 O 3.520285 4.588301 4.569763 2.794638 5.521951 11 12 13 14 15 11 C 0.000000 12 H 3.412337 0.000000 13 H 2.158292 2.478878 0.000000 14 H 1.088839 4.312277 2.492335 0.000000 15 S 4.941567 4.454476 5.957047 5.961847 0.000000 16 H 4.174897 5.415333 5.918920 4.918205 2.447589 17 H 4.822281 3.068179 5.079616 5.891766 2.426212 18 O 6.031195 5.418715 7.043961 7.037828 1.446123 19 O 5.530989 5.012840 6.489764 6.503753 1.442368 16 17 18 19 16 H 0.000000 17 H 4.338233 0.000000 18 O 3.300510 2.703939 0.000000 19 O 2.797497 3.517147 2.486676 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 -0.654999 -1.344900 0.212301 2 6 0 0.692676 -0.712455 0.129504 3 6 0 0.689309 0.710147 0.140221 4 6 0 -0.658533 1.340369 0.248730 5 1 0 1.900615 -2.497823 0.013034 6 1 0 -0.806470 -1.809630 1.209054 7 6 0 1.889727 -1.409161 0.022224 8 6 0 1.885628 1.407869 0.020674 9 1 0 -0.777966 2.197189 -0.437642 10 6 0 3.093821 0.697576 -0.083503 11 6 0 3.096587 -0.695182 -0.079624 12 1 0 1.894660 2.497229 0.009419 13 1 0 4.028993 1.249241 -0.169417 14 1 0 4.034003 -1.243075 -0.161085 15 16 0 -1.795366 0.003179 -0.066584 16 1 0 -0.781980 -2.183353 -0.494154 17 1 0 -0.816683 1.785668 1.256827 18 8 0 -2.804798 -0.024193 0.968583 19 8 0 -2.214528 0.022708 -1.446565 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5191562 0.6822201 0.6064787 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3042598609 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\zw4415\Year 3\computational\Zinan_Wang_EX3_P_Chele_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.010513 -0.007010 0.000779 Ang= -1.45 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) = -0.100107201292 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000574683 -0.003041591 -0.001611145 2 6 -0.001699988 -0.000754820 0.000784317 3 6 -0.000129704 0.000333034 0.000936805 4 6 0.000030404 0.001679041 -0.001278510 5 1 -0.000267094 -0.000164758 -0.000036524 6 1 -0.000931129 0.000857271 0.000030237 7 6 0.002547371 0.000250705 -0.000062521 8 6 0.001321628 -0.001004334 -0.001231860 9 1 -0.000541131 -0.000370348 0.001676341 10 6 -0.000849621 -0.001084553 -0.000253902 11 6 -0.001126878 0.001300932 0.000008556 12 1 -0.000269420 0.000475330 -0.000092632 13 1 0.000287930 0.000258453 0.000141364 14 1 0.000353689 -0.000149254 0.000012232 15 16 0.002126958 0.002545024 -0.002502367 16 1 0.000136905 -0.000159939 0.001740500 17 1 0.000379621 0.000167337 0.001260293 18 8 -0.000439650 -0.000737889 -0.001029397 19 8 -0.000355209 -0.000399641 0.001508213 ------------------------------------------------------------------- Cartesian Forces: Max 0.003041591 RMS 0.001104123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002384808 RMS 0.000548558 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 DE= -2.12D-03 DEPred=-2.00D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-01 DXNew= 5.0454D+00 1.8736D+00 Trust test= 1.06D+00 RLast= 6.25D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00902 0.01122 0.01580 0.02049 Eigenvalues --- 0.02058 0.02082 0.02125 0.02128 0.02150 Eigenvalues --- 0.02827 0.04014 0.04723 0.05431 0.05736 Eigenvalues --- 0.05908 0.06756 0.08139 0.08673 0.09422 Eigenvalues --- 0.10443 0.12530 0.15944 0.15999 0.16001 Eigenvalues --- 0.16006 0.21181 0.22001 0.22334 0.22996 Eigenvalues --- 0.23902 0.24388 0.25740 0.31684 0.32450 Eigenvalues --- 0.32534 0.32866 0.34085 0.34818 0.34947 Eigenvalues --- 0.34975 0.35048 0.37655 0.40130 0.41496 Eigenvalues --- 0.43703 0.45542 0.45776 0.47225 0.71550 Eigenvalues --- 0.88040 RFO step: Lambda=-9.43554342D-04 EMin= 2.53511201D-03 Quartic linear search produced a step of 0.47037. Iteration 1 RMS(Cart)= 0.07550924 RMS(Int)= 0.00294076 Iteration 2 RMS(Cart)= 0.00363956 RMS(Int)= 0.00073049 Iteration 3 RMS(Cart)= 0.00000355 RMS(Int)= 0.00073048 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81757 0.00030 -0.00042 -0.00294 -0.00313 2.81444 R2 2.09788 0.00054 0.00314 0.00062 0.00375 2.10164 R3 3.37808 -0.00238 -0.00884 -0.00295 -0.01207 3.36601 R4 2.08574 0.00112 -0.00359 0.00618 0.00259 2.08833 R5 2.68841 -0.00047 -0.00057 -0.00302 -0.00351 2.68491 R6 2.62518 0.00147 0.00251 0.00278 0.00513 2.63031 R7 2.81920 -0.00047 0.00282 -0.00441 -0.00148 2.81772 R8 2.62685 0.00067 0.00289 0.00039 0.00312 2.62997 R9 2.08685 0.00128 0.00906 0.00102 0.01008 2.09693 R10 3.36981 -0.00121 0.00659 -0.01277 -0.00649 3.36332 R11 2.10394 -0.00130 -0.00151 -0.00466 -0.00617 2.09777 R12 2.05745 -0.00018 -0.00018 -0.00049 -0.00066 2.05678 R13 2.65683 -0.00082 -0.00236 -0.00132 -0.00351 2.65332 R14 2.65579 -0.00047 -0.00143 -0.00093 -0.00220 2.65359 R15 2.05877 -0.00046 0.00022 -0.00176 -0.00154 2.05723 R16 2.63195 0.00086 0.00171 0.00122 0.00325 2.63520 R17 2.05821 0.00011 -0.00035 0.00048 0.00012 2.05833 R18 2.05761 0.00024 -0.00058 0.00110 0.00052 2.05813 R19 2.73278 0.00095 0.01362 -0.00025 0.01337 2.74615 R20 2.72568 0.00158 -0.00546 0.00854 0.00307 2.72875 A1 1.92917 0.00031 -0.00984 0.01703 0.00799 1.93716 A2 1.82148 0.00046 0.01511 0.00495 0.01721 1.83869 A3 1.97216 -0.00023 0.00205 -0.01076 -0.00782 1.96435 A4 1.94843 -0.00041 0.00171 -0.00681 -0.00472 1.94371 A5 1.81417 0.00026 -0.00618 0.00252 -0.00415 1.81002 A6 1.98191 -0.00041 -0.00330 -0.00659 -0.00889 1.97302 A7 2.00601 -0.00018 -0.00146 0.00545 0.00222 2.00823 A8 2.17781 0.00058 0.00252 -0.00355 0.00042 2.17823 A9 2.09917 -0.00039 -0.00074 -0.00190 -0.00249 2.09668 A10 2.00989 -0.00073 0.00188 -0.00210 -0.00206 2.00782 A11 2.09351 0.00059 0.00181 0.00287 0.00490 2.09841 A12 2.17944 0.00015 -0.00366 -0.00045 -0.00258 2.17686 A13 1.96088 -0.00004 -0.01661 0.00785 -0.00769 1.95319 A14 1.81969 0.00075 0.00849 0.01307 0.01842 1.83811 A15 1.94245 -0.00030 0.00204 -0.00615 -0.00350 1.93895 A16 1.98555 -0.00058 -0.00534 -0.01087 -0.01522 1.97033 A17 1.81016 0.00041 0.00158 0.00266 0.00379 1.81395 A18 1.94923 -0.00030 0.01010 -0.00741 0.00332 1.95255 A19 2.10685 -0.00021 0.00102 -0.00265 -0.00144 2.10541 A20 2.08356 -0.00012 -0.00085 0.00033 -0.00090 2.08266 A21 2.09277 0.00033 -0.00016 0.00233 0.00235 2.09512 A22 2.08582 -0.00044 -0.00231 -0.00112 -0.00382 2.08200 A23 2.10588 -0.00008 0.00198 -0.00212 0.00006 2.10594 A24 2.09148 0.00051 0.00032 0.00325 0.00376 2.09524 A25 2.10239 0.00014 0.00074 -0.00015 0.00069 2.10308 A26 2.08059 0.00033 -0.00088 0.00339 0.00245 2.08305 A27 2.10020 -0.00047 0.00015 -0.00324 -0.00314 2.09706 A28 2.10172 0.00022 0.00137 0.00031 0.00178 2.10350 A29 2.08164 0.00020 -0.00186 0.00276 0.00084 2.08248 A30 2.09982 -0.00042 0.00050 -0.00305 -0.00261 2.09721 A31 1.70240 -0.00008 0.00148 0.00633 0.00399 1.70638 A32 1.89583 0.00062 -0.01240 0.01400 0.00257 1.89841 A33 1.92289 -0.00003 0.01439 -0.00147 0.01395 1.93684 A34 1.90988 -0.00015 0.01068 -0.01735 -0.00577 1.90411 A35 1.92228 -0.00055 -0.00186 -0.00815 -0.00915 1.91313 A36 2.07404 0.00017 -0.01007 0.00669 -0.00409 2.06995 D1 -1.88648 -0.00012 -0.04209 -0.04296 -0.08492 -1.97140 D2 1.27649 -0.00020 -0.05316 -0.04282 -0.09581 1.18068 D3 0.21063 -0.00018 -0.03616 -0.03940 -0.07608 0.13455 D4 -2.90957 -0.00026 -0.04724 -0.03926 -0.08697 -2.99655 D5 2.37197 -0.00050 -0.02903 -0.05055 -0.08004 2.29194 D6 -0.74823 -0.00058 -0.04010 -0.05042 -0.09093 -0.83916 D7 -0.30151 0.00045 0.04982 0.06192 0.11171 -0.18980 D8 -2.28237 0.00047 0.04104 0.07415 0.11558 -2.16679 D9 1.70121 -0.00022 0.05279 0.05535 0.10787 1.80908 D10 1.78263 0.00088 0.04790 0.08169 0.12923 1.91186 D11 -0.19823 0.00091 0.03912 0.09392 0.13309 -0.06514 D12 -2.49783 0.00022 0.05087 0.07513 0.12539 -2.37245 D13 -2.45655 0.00065 0.03892 0.07579 0.11489 -2.34166 D14 1.84577 0.00067 0.03014 0.08802 0.11876 1.96453 D15 -0.45383 -0.00001 0.04190 0.06923 0.11105 -0.34278 D16 0.01211 -0.00020 0.00249 -0.00955 -0.00719 0.00492 D17 -3.10260 -0.00029 0.00148 -0.02184 -0.02039 -3.12299 D18 3.13336 -0.00011 0.01312 -0.00971 0.00319 3.13655 D19 0.01866 -0.00020 0.01210 -0.02200 -0.01002 0.00864 D20 -0.02216 0.00012 -0.00053 0.00942 0.00888 -0.01328 D21 3.11583 0.00019 0.00060 0.01305 0.01369 3.12951 D22 -3.14130 0.00003 -0.01214 0.00949 -0.00259 3.13930 D23 -0.00331 0.00010 -0.01101 0.01311 0.00222 -0.00109 D24 -2.38678 0.00076 0.04499 0.05243 0.09790 -2.28888 D25 -0.22876 0.00053 0.03442 0.05231 0.08690 -0.14186 D26 1.87514 0.00046 0.05233 0.04811 0.10023 1.97537 D27 0.72641 0.00085 0.04617 0.06547 0.11191 0.83833 D28 2.88443 0.00062 0.03560 0.06535 0.10091 2.98534 D29 -1.29485 0.00055 0.05351 0.06114 0.11424 -1.18061 D30 -0.02185 0.00017 -0.00554 0.01694 0.01145 -0.01040 D31 3.12222 0.00012 -0.00508 0.01439 0.00929 3.13152 D32 -3.13378 0.00009 -0.00677 0.00341 -0.00314 -3.13691 D33 0.01029 0.00004 -0.00631 0.00085 -0.00529 0.00501 D34 0.30693 -0.00043 -0.04974 -0.06517 -0.11481 0.19212 D35 2.27648 0.00017 -0.05959 -0.05207 -0.11194 2.16454 D36 -1.69627 -0.00018 -0.06581 -0.06392 -0.12923 -1.82550 D37 2.44890 -0.00030 -0.06765 -0.05282 -0.12076 2.32814 D38 -1.86474 0.00030 -0.07750 -0.03971 -0.11789 -1.98263 D39 0.44569 -0.00005 -0.08372 -0.05157 -0.13518 0.31051 D40 -1.79242 -0.00037 -0.06213 -0.06186 -0.12380 -1.91622 D41 0.17712 0.00023 -0.07198 -0.04875 -0.12093 0.05620 D42 2.48756 -0.00012 -0.07820 -0.06061 -0.13822 2.34934 D43 -0.00857 0.00003 0.00357 0.00049 0.00402 -0.00454 D44 3.13891 -0.00002 0.00205 -0.00321 -0.00120 3.13771 D45 3.12945 0.00010 0.00469 0.00408 0.00880 3.13824 D46 -0.00627 0.00005 0.00318 0.00037 0.00357 -0.00269 D47 0.01008 -0.00005 -0.00187 -0.00346 -0.00529 0.00480 D48 -3.13362 -0.00009 -0.00243 -0.00461 -0.00705 -3.14067 D49 -3.13397 0.00000 -0.00233 -0.00094 -0.00315 -3.13712 D50 0.00551 -0.00005 -0.00289 -0.00208 -0.00492 0.00059 D51 0.00528 -0.00006 0.00292 -0.00544 -0.00255 0.00273 D52 3.14093 -0.00001 0.00444 -0.00168 0.00273 -3.13953 D53 -3.13417 -0.00001 0.00349 -0.00429 -0.00078 -3.13495 D54 0.00148 0.00004 0.00501 -0.00053 0.00450 0.00598 Item Value Threshold Converged? Maximum Force 0.002385 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.324880 0.001800 NO RMS Displacement 0.075270 0.001200 NO Predicted change in Energy=-7.377859D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823167 1.432854 0.403127 2 6 0 0.507050 0.763604 0.375552 3 6 0 0.467286 -0.648628 0.224998 4 6 0 -0.899847 -1.233024 0.112188 5 1 0 1.768938 2.500954 0.610123 6 1 0 -0.966518 2.071551 -0.495965 7 6 0 1.728893 1.419233 0.496555 8 6 0 1.648107 -1.385006 0.207981 9 1 0 -1.039102 -2.095732 0.796048 10 6 0 2.876781 -0.715912 0.328394 11 6 0 2.916587 0.670851 0.469452 12 1 0 1.625366 -2.468273 0.102395 13 1 0 3.801583 -1.291193 0.314329 14 1 0 3.872698 1.184407 0.560480 15 16 0 -2.015274 0.110448 0.456509 16 1 0 -0.924100 2.140562 1.245860 17 1 0 -1.068742 -1.662351 -0.897492 18 8 0 -2.933820 0.263606 -0.659110 19 8 0 -2.560502 -0.040572 1.785056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489340 0.000000 3 C 2.455517 1.420791 0.000000 4 C 2.682803 2.456674 1.491073 0.000000 5 H 2.811172 2.160039 3.429648 4.616595 0.000000 6 H 1.112138 2.154453 3.158315 3.360731 2.981700 7 C 2.553805 1.391902 2.437508 3.753995 1.088403 8 C 3.753080 2.438568 1.391719 2.554280 3.908581 9 H 3.556956 3.277683 2.165505 1.109649 5.389729 10 C 4.279299 2.794068 2.412651 3.817993 3.413930 11 C 3.817172 2.413149 2.792823 4.279901 2.164755 12 H 4.615685 3.430783 2.160391 2.811163 4.997161 13 H 5.368112 3.883283 3.396823 4.706134 4.312716 14 H 4.705065 3.396890 3.881932 5.368625 2.482251 15 S 1.781216 2.606778 2.606319 1.779790 4.478658 16 H 1.105095 2.168327 3.279893 3.559056 2.790430 17 H 3.366335 3.160541 2.155690 1.110091 5.259129 18 O 2.636352 3.627687 3.630611 2.640425 5.360281 19 O 2.664404 3.470343 3.459916 2.641629 5.155955 6 7 8 9 10 6 H 0.000000 7 C 2.945480 0.000000 8 C 4.390853 2.820205 0.000000 9 H 4.363578 4.484024 2.841135 0.000000 10 C 4.818762 2.429974 1.404217 4.178127 0.000000 11 C 4.239398 1.404075 2.429806 4.838194 1.394487 12 H 5.261739 3.908808 1.088638 2.778369 2.165152 13 H 5.890621 3.416967 2.158140 4.930677 1.089222 14 H 5.032009 2.157575 3.416862 5.911056 2.157992 15 S 2.419302 3.966524 3.964658 2.436274 4.963013 16 H 1.743707 2.849587 4.485875 4.261659 4.842302 17 H 3.756820 4.389338 2.946229 1.748364 4.238596 18 O 2.676857 4.940843 4.946092 3.357665 5.974756 19 O 3.493552 4.710645 4.691168 2.741620 5.669392 11 12 13 14 15 11 C 0.000000 12 H 3.414100 0.000000 13 H 2.157985 2.483215 0.000000 14 H 1.089116 4.313051 2.488824 0.000000 15 S 4.963615 4.475429 5.985035 5.986019 0.000000 16 H 4.184942 5.389680 5.914117 4.938953 2.436206 17 H 4.816141 2.984544 5.032528 5.886217 2.423233 18 O 5.972166 5.369286 6.980734 6.975956 1.453199 19 O 5.677627 5.123141 6.648551 6.662299 1.443994 16 17 18 19 16 H 0.000000 17 H 4.367725 0.000000 18 O 3.345273 2.691589 0.000000 19 O 2.779548 3.471539 2.491152 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 -0.647010 -1.345231 0.127187 2 6 0 0.700270 -0.712582 0.074992 3 6 0 0.698892 0.708165 0.086164 4 6 0 -0.651142 1.337425 0.154999 5 1 0 1.913792 -2.497925 -0.000395 6 1 0 -0.795151 -1.888498 1.086231 7 6 0 1.903131 -1.409596 0.006518 8 6 0 1.898433 1.410581 0.018395 9 1 0 -0.776929 2.132279 -0.609008 10 6 0 3.107783 0.700046 -0.048236 11 6 0 3.109983 -0.694433 -0.052467 12 1 0 1.905005 2.499198 0.017035 13 1 0 4.047219 1.248808 -0.100435 14 1 0 4.051274 -1.240012 -0.102357 15 16 0 -1.805206 -0.002820 -0.043827 16 1 0 -0.777048 -2.129263 -0.640679 17 1 0 -0.795842 1.868178 1.119190 18 8 0 -2.712897 -0.020935 1.090879 19 8 0 -2.363486 0.031698 -1.375086 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273006 0.6760577 0.6009891 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9491029982 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\zw4415\Year 3\computational\Zinan_Wang_EX3_P_Chele_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000555 -0.006325 -0.000099 Ang= -0.73 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) = -0.100989995637 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002109982 0.000694010 -0.000848706 2 6 0.000225904 -0.000905327 0.000566215 3 6 -0.000881856 0.000316355 0.000709460 4 6 0.000426759 -0.001295135 0.000563964 5 1 -0.000219936 -0.000068973 0.000095170 6 1 0.000022096 0.000302185 0.000215293 7 6 0.000562478 -0.000252400 -0.000379058 8 6 0.000872588 0.000385625 -0.000472633 9 1 -0.000107941 0.000688565 0.000152163 10 6 -0.000650342 -0.000614681 0.000078606 11 6 -0.000533783 0.000610865 -0.000160652 12 1 -0.000220772 0.000218579 -0.000068974 13 1 0.000195094 0.000143698 -0.000052082 14 1 0.000259011 -0.000161940 0.000104681 15 16 -0.001764424 -0.000989076 -0.006670723 16 1 0.000389928 0.000242074 0.001693141 17 1 -0.000245924 -0.000422866 -0.000222399 18 8 0.003278555 -0.000221861 0.003886931 19 8 0.000502548 0.001330303 0.000809602 ------------------------------------------------------------------- Cartesian Forces: Max 0.006670723 RMS 0.001291459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005079699 RMS 0.000650469 Search for a local minimum. Step number 17 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 16 17 DE= -8.83D-04 DEPred=-7.38D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 6.14D-01 DXNew= 5.0454D+00 1.8408D+00 Trust test= 1.20D+00 RLast= 6.14D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00148 0.00890 0.01101 0.01565 0.02053 Eigenvalues --- 0.02058 0.02083 0.02128 0.02128 0.02150 Eigenvalues --- 0.02753 0.03972 0.04753 0.05545 0.05741 Eigenvalues --- 0.05843 0.07137 0.08244 0.08754 0.09484 Eigenvalues --- 0.10553 0.12873 0.15881 0.15999 0.16001 Eigenvalues --- 0.16004 0.20972 0.22002 0.22588 0.23192 Eigenvalues --- 0.24376 0.25556 0.26000 0.32009 0.32358 Eigenvalues --- 0.32533 0.32882 0.34077 0.34817 0.34945 Eigenvalues --- 0.34960 0.35029 0.37466 0.40343 0.41467 Eigenvalues --- 0.43795 0.45465 0.45772 0.47256 0.71482 Eigenvalues --- 0.91827 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-9.74459800D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.55373 -0.55373 Iteration 1 RMS(Cart)= 0.07758465 RMS(Int)= 0.00315492 Iteration 2 RMS(Cart)= 0.00383937 RMS(Int)= 0.00082094 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00082093 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81444 0.00056 -0.00173 0.00235 0.00092 2.81537 R2 2.10164 0.00000 0.00208 -0.00084 0.00124 2.10288 R3 3.36601 -0.00089 -0.00669 -0.00279 -0.00977 3.35624 R4 2.08833 0.00141 0.00144 0.00565 0.00709 2.09542 R5 2.68491 0.00012 -0.00194 -0.00035 -0.00218 2.68272 R6 2.63031 0.00001 0.00284 -0.00014 0.00253 2.63285 R7 2.81772 -0.00020 -0.00082 -0.00135 -0.00207 2.81565 R8 2.62997 0.00008 0.00173 0.00036 0.00190 2.63187 R9 2.09693 -0.00043 0.00558 -0.00278 0.00280 2.09973 R10 3.36332 -0.00016 -0.00359 -0.00203 -0.00605 3.35727 R11 2.09777 0.00040 -0.00342 0.00291 -0.00051 2.09726 R12 2.05678 -0.00007 -0.00037 -0.00003 -0.00040 2.05638 R13 2.65332 -0.00045 -0.00194 -0.00129 -0.00304 2.65028 R14 2.65359 -0.00054 -0.00122 -0.00176 -0.00281 2.65078 R15 2.05723 -0.00021 -0.00085 -0.00059 -0.00144 2.05579 R16 2.63520 0.00010 0.00180 0.00011 0.00228 2.63747 R17 2.05833 0.00009 0.00007 0.00027 0.00034 2.05867 R18 2.05813 0.00016 0.00029 0.00052 0.00081 2.05894 R19 2.74615 -0.00508 0.00740 -0.00826 -0.00086 2.74529 R20 2.72875 0.00042 0.00170 0.00021 0.00191 2.73066 A1 1.93716 0.00029 0.00442 0.00188 0.00728 1.94444 A2 1.83869 -0.00111 0.00953 -0.00300 0.00336 1.84205 A3 1.96435 0.00010 -0.00433 -0.00935 -0.01268 1.95167 A4 1.94371 0.00036 -0.00262 0.00696 0.00501 1.94872 A5 1.81002 -0.00001 -0.00230 0.00436 0.00161 1.81163 A6 1.97302 0.00043 -0.00492 -0.00054 -0.00450 1.96852 A7 2.00823 0.00038 0.00123 0.00409 0.00338 2.01162 A8 2.17823 -0.00036 0.00023 -0.00346 -0.00158 2.17665 A9 2.09668 -0.00002 -0.00138 -0.00059 -0.00176 2.09492 A10 2.00782 0.00046 -0.00114 0.00403 0.00074 2.00856 A11 2.09841 -0.00029 0.00271 -0.00132 0.00169 2.10010 A12 2.17686 -0.00017 -0.00143 -0.00266 -0.00234 2.17452 A13 1.95319 0.00026 -0.00426 0.00112 -0.00183 1.95137 A14 1.83811 -0.00106 0.01020 -0.00137 0.00531 1.84342 A15 1.93895 0.00064 -0.00194 0.00442 0.00339 1.94234 A16 1.97033 0.00028 -0.00843 -0.00360 -0.01104 1.95929 A17 1.81395 -0.00008 0.00210 -0.00013 0.00144 1.81539 A18 1.95255 0.00003 0.00184 -0.00022 0.00257 1.95512 A19 2.10541 -0.00028 -0.00080 -0.00258 -0.00318 2.10223 A20 2.08266 0.00012 -0.00050 0.00154 0.00064 2.08329 A21 2.09512 0.00016 0.00130 0.00104 0.00254 2.09766 A22 2.08200 0.00023 -0.00212 0.00180 -0.00076 2.08125 A23 2.10594 -0.00035 0.00003 -0.00279 -0.00254 2.10340 A24 2.09524 0.00012 0.00208 0.00099 0.00330 2.09854 A25 2.10308 0.00001 0.00038 -0.00058 -0.00008 2.10300 A26 2.08305 0.00022 0.00136 0.00202 0.00332 2.08636 A27 2.09706 -0.00023 -0.00174 -0.00143 -0.00323 2.09383 A28 2.10350 -0.00007 0.00099 -0.00080 0.00032 2.10382 A29 2.08248 0.00030 0.00047 0.00256 0.00295 2.08543 A30 2.09721 -0.00023 -0.00144 -0.00175 -0.00327 2.09394 A31 1.70638 0.00144 0.00221 0.01102 0.00898 1.71536 A32 1.89841 -0.00020 0.00142 -0.01674 -0.01420 1.88420 A33 1.93684 -0.00172 0.00773 -0.01536 -0.00676 1.93008 A34 1.90411 0.00010 -0.00320 0.00776 0.00557 1.90968 A35 1.91313 0.00003 -0.00506 0.01388 0.01000 1.92313 A36 2.06995 0.00053 -0.00226 0.00152 -0.00173 2.06822 D1 -1.97140 -0.00015 -0.04702 -0.04334 -0.09013 -2.06154 D2 1.18068 -0.00016 -0.05306 -0.04807 -0.10089 1.07979 D3 0.13455 -0.00023 -0.04213 -0.03577 -0.07796 0.05660 D4 -2.99655 -0.00024 -0.04816 -0.04049 -0.08871 -3.08526 D5 2.29194 -0.00039 -0.04432 -0.04415 -0.08885 2.20309 D6 -0.83916 -0.00040 -0.05035 -0.04887 -0.09960 -0.93877 D7 -0.18980 0.00035 0.06186 0.05345 0.11521 -0.07459 D8 -2.16679 -0.00032 0.06400 0.04515 0.10954 -2.05726 D9 1.80908 0.00052 0.05973 0.06932 0.12851 1.93760 D10 1.91186 0.00022 0.07156 0.05768 0.12891 2.04077 D11 -0.06514 -0.00045 0.07370 0.04938 0.12324 0.05810 D12 -2.37245 0.00038 0.06943 0.07355 0.14221 -2.23023 D13 -2.34166 0.00073 0.06362 0.06749 0.13136 -2.21030 D14 1.96453 0.00006 0.06576 0.05919 0.12569 2.09022 D15 -0.34278 0.00089 0.06149 0.08336 0.14467 -0.19812 D16 0.00492 -0.00015 -0.00398 -0.00577 -0.00975 -0.00483 D17 -3.12299 -0.00008 -0.01129 -0.00948 -0.02083 3.13937 D18 3.13655 -0.00014 0.00176 -0.00131 0.00046 3.13701 D19 0.00864 -0.00008 -0.00555 -0.00501 -0.01062 -0.00198 D20 -0.01328 0.00009 0.00491 0.01077 0.01565 0.00237 D21 3.12951 0.00007 0.00758 0.00678 0.01434 -3.13934 D22 3.13930 0.00008 -0.00143 0.00579 0.00439 -3.13949 D23 -0.00109 0.00006 0.00123 0.00180 0.00307 0.00198 D24 -2.28888 0.00068 0.05421 0.04893 0.10349 -2.18540 D25 -0.14186 0.00048 0.04812 0.04427 0.09235 -0.04952 D26 1.97537 0.00022 0.05550 0.04560 0.10069 2.07606 D27 0.83833 0.00062 0.06197 0.05284 0.11514 0.95347 D28 2.98534 0.00042 0.05588 0.04818 0.10400 3.08935 D29 -1.18061 0.00015 0.06326 0.04951 0.11234 -1.06826 D30 -0.01040 0.00005 0.00634 0.00514 0.01152 0.00112 D31 3.13152 0.00005 0.00515 0.00665 0.01182 -3.13985 D32 -3.13691 0.00012 -0.00174 0.00100 -0.00070 -3.13761 D33 0.00501 0.00011 -0.00293 0.00251 -0.00040 0.00461 D34 0.19212 -0.00040 -0.06357 -0.05608 -0.11985 0.07227 D35 2.16454 0.00004 -0.06198 -0.06740 -0.12988 2.03466 D36 -1.82550 0.00084 -0.07156 -0.04859 -0.11983 -1.94534 D37 2.32814 -0.00063 -0.06687 -0.05775 -0.12507 2.20306 D38 -1.98263 -0.00019 -0.06528 -0.06907 -0.13511 -2.11774 D39 0.31051 0.00060 -0.07485 -0.05026 -0.12506 0.18546 D40 -1.91622 -0.00053 -0.06855 -0.06045 -0.12881 -2.04503 D41 0.05620 -0.00009 -0.06696 -0.07177 -0.13885 -0.08265 D42 2.34934 0.00071 -0.07654 -0.05296 -0.12880 2.22054 D43 -0.00454 -0.00001 0.00223 0.00115 0.00336 -0.00118 D44 3.13771 0.00004 -0.00066 0.00359 0.00292 3.14063 D45 3.13824 -0.00004 0.00487 -0.00281 0.00206 3.14030 D46 -0.00269 0.00001 0.00198 -0.00037 0.00161 -0.00108 D47 0.00480 0.00000 -0.00293 -0.00219 -0.00510 -0.00030 D48 -3.14067 0.00001 -0.00390 0.00176 -0.00214 3.14037 D49 -3.13712 0.00000 -0.00175 -0.00369 -0.00540 3.14066 D50 0.00059 0.00001 -0.00272 0.00026 -0.00245 -0.00185 D51 0.00273 -0.00002 -0.00141 -0.00098 -0.00240 0.00033 D52 -3.13953 -0.00007 0.00151 -0.00344 -0.00195 -3.14147 D53 -3.13495 -0.00003 -0.00043 -0.00496 -0.00538 -3.14033 D54 0.00598 -0.00008 0.00249 -0.00743 -0.00493 0.00105 Item Value Threshold Converged? Maximum Force 0.005080 0.000450 NO RMS Force 0.000650 0.000300 NO Maximum Displacement 0.301063 0.001800 NO RMS Displacement 0.077433 0.001200 NO Predicted change in Energy=-3.875870D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824981 1.426690 0.451796 2 6 0 0.505434 0.757920 0.403494 3 6 0 0.468927 -0.653221 0.252779 4 6 0 -0.896241 -1.244812 0.172985 5 1 0 1.764921 2.499229 0.611989 6 1 0 -0.952527 2.138879 -0.393680 7 6 0 1.729014 1.418005 0.494396 8 6 0 1.652455 -1.384875 0.192577 9 1 0 -1.046489 -2.040253 0.934112 10 6 0 2.879714 -0.711713 0.283898 11 6 0 2.917206 0.675477 0.433069 12 1 0 1.628096 -2.466157 0.075500 13 1 0 3.808388 -1.279430 0.238513 14 1 0 3.875195 1.189744 0.503042 15 16 0 -2.019901 0.114222 0.389051 16 1 0 -0.933632 2.063713 1.352871 17 1 0 -1.053896 -1.765310 -0.794452 18 8 0 -2.809459 0.284708 -0.818426 19 8 0 -2.710003 -0.005432 1.652966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489828 0.000000 3 C 2.457607 1.419637 0.000000 4 C 2.686957 2.455354 1.489977 0.000000 5 H 2.807774 2.159151 3.427328 4.614364 0.000000 6 H 1.112794 2.160598 3.199103 3.431274 2.919889 7 C 2.554364 1.393242 2.436427 3.753114 1.088192 8 C 3.756299 2.439614 1.392724 2.552617 3.908301 9 H 3.507333 3.243423 2.164383 1.111132 5.349270 10 C 4.280855 2.794876 2.411698 3.815014 3.414755 11 C 3.816887 2.413362 2.791418 4.277561 2.164681 12 H 4.616649 3.429669 2.159129 2.805970 4.996159 13 H 5.369980 3.884266 3.397697 4.705213 4.312019 14 H 4.706423 3.398775 3.880956 5.366806 2.485936 15 S 1.776048 2.606123 2.608027 1.776589 4.479157 16 H 1.108846 2.162712 3.249477 3.512814 2.832097 17 H 3.434297 3.198949 2.156948 1.109823 5.301896 18 O 2.618347 3.564483 3.574214 2.642486 5.279692 19 O 2.654636 3.533118 3.533518 2.648799 5.232772 6 7 8 9 10 6 H 0.000000 7 C 2.915305 0.000000 8 C 4.421139 2.820123 0.000000 9 H 4.386000 4.456043 2.874665 0.000000 10 C 4.824009 2.429840 1.402730 4.195577 0.000000 11 C 4.218992 1.402465 2.429502 4.830850 1.395691 12 H 5.299632 3.907989 1.087875 2.841130 2.165191 13 H 5.894983 3.415470 2.158999 4.963119 1.089403 14 H 5.001187 2.158303 3.415497 5.902684 2.157439 15 S 2.418923 3.970556 3.971410 2.426187 4.969855 16 H 1.748270 2.871167 4.463954 4.126818 4.836042 17 H 3.926013 4.420318 2.905735 1.750309 4.212623 18 O 2.658299 4.858560 4.870146 3.403659 5.880023 19 O 3.446092 4.803470 4.802774 2.724798 5.798113 11 12 13 14 15 11 C 0.000000 12 H 3.414605 0.000000 13 H 2.157248 2.487684 0.000000 14 H 1.089546 4.312524 2.484202 0.000000 15 S 4.969102 4.479348 5.994488 5.993489 0.000000 16 H 4.195496 5.358531 5.908059 4.960933 2.430935 17 H 4.820155 2.905355 4.994488 5.891670 2.422082 18 O 5.874830 5.297005 6.881828 6.873862 1.452745 19 O 5.798039 5.230934 6.790668 6.790847 1.445005 16 17 18 19 16 H 0.000000 17 H 4.391682 0.000000 18 O 3.376109 2.699102 0.000000 19 O 2.743521 3.439435 2.490352 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 -0.650121 -1.341655 0.046980 2 6 0 0.698953 -0.709993 0.022662 3 6 0 0.703316 0.709622 0.029405 4 6 0 -0.644047 1.345288 0.053271 5 1 0 1.907357 -2.498982 -0.012120 6 1 0 -0.792475 -1.960455 0.960835 7 6 0 1.902781 -1.410824 -0.004824 8 6 0 1.907419 1.409250 0.011032 9 1 0 -0.776489 2.063424 -0.784197 10 6 0 3.114552 0.695266 -0.015556 11 6 0 3.111860 -0.700401 -0.023198 12 1 0 1.914385 2.497082 0.017771 13 1 0 4.059178 1.237702 -0.031168 14 1 0 4.054464 -1.246463 -0.043784 15 16 0 -1.807026 0.004244 -0.019896 16 1 0 -0.782375 -2.063390 -0.784373 17 1 0 -0.780870 1.965540 0.963367 18 8 0 -2.593530 -0.020110 1.201285 19 8 0 -2.501350 0.014899 -1.287114 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5313171 0.6747604 0.5994663 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9134278986 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\zw4415\Year 3\computational\Zinan_Wang_EX3_P_Chele_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.001906 -0.006520 0.000539 Ang= 0.78 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) = -0.101415083781 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000695918 0.002244099 0.001508253 2 6 0.000739137 -0.000423220 -0.000172492 3 6 -0.000687741 0.000568561 0.000272812 4 6 -0.001058850 -0.002597193 0.001335250 5 1 -0.000017718 0.000103201 -0.000035470 6 1 0.000288750 -0.000329489 0.000481786 7 6 -0.000416901 -0.000092302 -0.000094719 8 6 0.000243643 0.000629700 0.000027557 9 1 0.000497976 0.000336236 -0.000359209 10 6 -0.000017532 -0.000064096 -0.000028603 11 6 0.000142675 0.000012089 0.000039651 12 1 -0.000023916 -0.000189234 0.000038516 13 1 -0.000005551 -0.000031027 -0.000045819 14 1 -0.000007150 -0.000032954 0.000021509 15 16 -0.003257826 0.002735778 -0.007456924 16 1 0.000054019 -0.000062753 0.000382287 17 1 -0.000126659 -0.000377077 -0.000397738 18 8 0.001752444 -0.002049559 0.003659127 19 8 0.001205281 -0.000380762 0.000824226 ------------------------------------------------------------------- Cartesian Forces: Max 0.007456924 RMS 0.001437747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004234323 RMS 0.000629882 Search for a local minimum. Step number 18 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 17 18 DE= -4.25D-04 DEPred=-3.88D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.44D-01 DXNew= 5.0454D+00 1.9310D+00 Trust test= 1.10D+00 RLast= 6.44D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00110 0.00887 0.01093 0.01569 0.02057 Eigenvalues --- 0.02059 0.02083 0.02127 0.02128 0.02150 Eigenvalues --- 0.02698 0.04056 0.04939 0.05645 0.05776 Eigenvalues --- 0.06176 0.07821 0.08339 0.08851 0.09614 Eigenvalues --- 0.10717 0.12630 0.15932 0.15999 0.16001 Eigenvalues --- 0.16005 0.20875 0.22002 0.22605 0.23327 Eigenvalues --- 0.24380 0.25316 0.25958 0.31605 0.32431 Eigenvalues --- 0.32520 0.32892 0.34113 0.34818 0.34948 Eigenvalues --- 0.34972 0.35035 0.37352 0.40163 0.41474 Eigenvalues --- 0.43860 0.45448 0.45784 0.47234 0.71496 Eigenvalues --- 0.89541 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-9.52839675D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90985 0.41491 -0.32476 Iteration 1 RMS(Cart)= 0.03562373 RMS(Int)= 0.00086863 Iteration 2 RMS(Cart)= 0.00084475 RMS(Int)= 0.00059506 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00059506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81537 0.00010 -0.00110 0.00225 0.00134 2.81671 R2 2.10288 -0.00061 0.00111 -0.00324 -0.00213 2.10075 R3 3.35624 0.00152 -0.00304 0.00801 0.00476 3.36100 R4 2.09542 0.00027 0.00020 0.00383 0.00403 2.09945 R5 2.68272 0.00035 -0.00094 0.00075 -0.00012 2.68260 R6 2.63285 -0.00026 0.00144 0.00018 0.00149 2.63434 R7 2.81565 0.00062 -0.00029 0.00106 0.00086 2.81651 R8 2.63187 0.00009 0.00084 0.00077 0.00148 2.63334 R9 2.09973 -0.00055 0.00302 -0.00250 0.00052 2.10025 R10 3.35727 0.00071 -0.00156 0.00787 0.00603 3.36329 R11 2.09726 0.00054 -0.00196 0.00330 0.00134 2.09860 R12 2.05638 0.00010 -0.00018 0.00005 -0.00013 2.05625 R13 2.65028 0.00002 -0.00087 -0.00098 -0.00171 2.64856 R14 2.65078 -0.00008 -0.00046 -0.00115 -0.00148 2.64930 R15 2.05579 0.00018 -0.00037 0.00015 -0.00022 2.05556 R16 2.63747 -0.00011 0.00085 0.00025 0.00137 2.63884 R17 2.05867 0.00001 0.00001 0.00015 0.00015 2.05883 R18 2.05894 -0.00002 0.00010 0.00014 0.00024 2.05918 R19 2.74529 -0.00423 0.00442 -0.00759 -0.00317 2.74212 R20 2.73066 0.00018 0.00083 0.00593 0.00675 2.73742 A1 1.94444 0.00009 0.00194 0.00147 0.00419 1.94863 A2 1.84205 -0.00087 0.00529 -0.00344 -0.00049 1.84156 A3 1.95167 0.00029 -0.00140 -0.00411 -0.00481 1.94686 A4 1.94872 0.00021 -0.00199 0.00395 0.00242 1.95114 A5 1.81163 -0.00007 -0.00149 0.00401 0.00219 1.81381 A6 1.96852 0.00040 -0.00248 -0.00173 -0.00344 1.96508 A7 2.01162 0.00025 0.00042 0.00339 0.00237 2.01399 A8 2.17665 -0.00053 0.00028 -0.00386 -0.00236 2.17429 A9 2.09492 0.00028 -0.00065 0.00047 -0.00001 2.09491 A10 2.00856 0.00096 -0.00074 0.00344 0.00116 2.00973 A11 2.10010 -0.00061 0.00144 -0.00235 -0.00071 2.09939 A12 2.17452 -0.00035 -0.00063 -0.00109 -0.00045 2.17407 A13 1.95137 -0.00014 -0.00233 -0.00186 -0.00331 1.94806 A14 1.84342 -0.00122 0.00550 -0.00312 -0.00012 1.84330 A15 1.94234 0.00071 -0.00144 0.00230 0.00155 1.94389 A16 1.95929 0.00089 -0.00395 0.00351 0.00031 1.95960 A17 1.81539 -0.00024 0.00110 -0.00106 -0.00033 1.81507 A18 1.95512 0.00008 0.00085 0.00041 0.00190 1.95702 A19 2.10223 -0.00007 -0.00018 -0.00147 -0.00150 2.10073 A20 2.08329 0.00009 -0.00035 0.00093 0.00029 2.08358 A21 2.09766 -0.00002 0.00053 0.00053 0.00121 2.09887 A22 2.08125 0.00039 -0.00117 0.00193 0.00044 2.08169 A23 2.10340 -0.00021 0.00025 -0.00217 -0.00177 2.10164 A24 2.09854 -0.00017 0.00092 0.00024 0.00132 2.09986 A25 2.10300 -0.00001 0.00023 -0.00020 0.00012 2.10312 A26 2.08636 -0.00003 0.00050 0.00092 0.00137 2.08773 A27 2.09383 0.00004 -0.00073 -0.00072 -0.00149 2.09233 A28 2.10382 -0.00014 0.00055 -0.00078 -0.00013 2.10368 A29 2.08543 0.00009 0.00001 0.00165 0.00161 2.08704 A30 2.09394 0.00005 -0.00055 -0.00088 -0.00148 2.09247 A31 1.71536 0.00094 0.00049 0.00344 0.00075 1.71611 A32 1.88420 0.00146 0.00212 0.02194 0.02490 1.90911 A33 1.93008 -0.00107 0.00514 -0.01605 -0.01013 1.91995 A34 1.90968 -0.00064 -0.00238 -0.00008 -0.00192 1.90776 A35 1.92313 -0.00108 -0.00387 -0.00663 -0.00968 1.91345 A36 2.06822 0.00049 -0.00117 -0.00131 -0.00294 2.06528 D1 -2.06154 -0.00018 -0.01945 -0.03104 -0.05037 -2.11191 D2 1.07979 -0.00007 -0.02202 -0.03215 -0.05401 1.02578 D3 0.05660 -0.00043 -0.01768 -0.02757 -0.04536 0.01124 D4 -3.08526 -0.00031 -0.02025 -0.02868 -0.04900 -3.13425 D5 2.20309 -0.00034 -0.01798 -0.03439 -0.05272 2.15037 D6 -0.93877 -0.00022 -0.02055 -0.03550 -0.05636 -0.99512 D7 -0.07459 0.00060 0.02589 0.03671 0.06244 -0.01214 D8 -2.05726 0.00046 0.02766 0.02876 0.05656 -2.00070 D9 1.93760 -0.00051 0.02345 0.02551 0.04862 1.98621 D10 2.04077 0.00027 0.03035 0.03856 0.06861 2.10938 D11 0.05810 0.00014 0.03211 0.03062 0.06273 0.12083 D12 -2.23023 -0.00084 0.02790 0.02736 0.05479 -2.17545 D13 -2.21030 0.00059 0.02547 0.04514 0.07075 -2.13955 D14 2.09022 0.00045 0.02724 0.03720 0.06486 2.15508 D15 -0.19812 -0.00052 0.02302 0.03394 0.05692 -0.14119 D16 -0.00483 -0.00006 -0.00146 0.00186 0.00041 -0.00442 D17 3.13937 0.00013 -0.00475 0.00154 -0.00321 3.13616 D18 3.13701 -0.00017 0.00099 0.00292 0.00387 3.14088 D19 -0.00198 0.00002 -0.00230 0.00260 0.00026 -0.00172 D20 0.00237 -0.00010 0.00147 0.00133 0.00276 0.00513 D21 -3.13934 -0.00009 0.00315 -0.00078 0.00234 -3.13700 D22 -3.13949 0.00002 -0.00124 0.00017 -0.00104 -3.14053 D23 0.00198 0.00004 0.00044 -0.00194 -0.00146 0.00052 D24 -2.18540 0.00030 0.02246 0.02362 0.04638 -2.13901 D25 -0.04952 0.00051 0.01990 0.02481 0.04476 -0.00476 D26 2.07606 0.00023 0.02347 0.02465 0.04788 2.12393 D27 0.95347 0.00010 0.02596 0.02395 0.05017 1.00364 D28 3.08935 0.00031 0.02340 0.02514 0.04854 3.13789 D29 -1.06826 0.00003 0.02697 0.02498 0.05167 -1.01660 D30 0.00112 -0.00007 0.00268 -0.00178 0.00091 0.00203 D31 -3.13985 -0.00009 0.00195 -0.00095 0.00102 -3.13883 D32 -3.13761 0.00014 -0.00096 -0.00214 -0.00306 -3.14067 D33 0.00461 0.00012 -0.00168 -0.00130 -0.00296 0.00165 D34 0.07227 -0.00065 -0.02648 -0.03579 -0.06230 0.00997 D35 2.03466 0.00118 -0.02464 -0.01010 -0.03506 1.99959 D36 -1.94534 0.00045 -0.03117 -0.01725 -0.04815 -1.99349 D37 2.20306 -0.00111 -0.02794 -0.03807 -0.06626 2.13681 D38 -2.11774 0.00072 -0.02610 -0.01237 -0.03902 -2.15676 D39 0.18546 -0.00001 -0.03263 -0.01953 -0.05211 0.13334 D40 -2.04503 -0.00078 -0.02859 -0.03683 -0.06521 -2.11025 D41 -0.08265 0.00106 -0.02675 -0.01113 -0.03798 -0.12063 D42 2.22054 0.00033 -0.03328 -0.01829 -0.05107 2.16947 D43 -0.00118 -0.00003 0.00100 0.00053 0.00151 0.00033 D44 3.14063 -0.00001 -0.00065 0.00214 0.00147 -3.14109 D45 3.14030 -0.00001 0.00267 -0.00158 0.00109 3.14139 D46 -0.00108 0.00001 0.00102 0.00003 0.00105 -0.00003 D47 -0.00030 0.00007 -0.00126 0.00036 -0.00088 -0.00118 D48 3.14037 0.00004 -0.00210 0.00219 0.00010 3.14047 D49 3.14066 0.00009 -0.00054 -0.00047 -0.00098 3.13968 D50 -0.00185 0.00005 -0.00138 0.00136 0.00000 -0.00186 D51 0.00033 -0.00002 -0.00061 0.00028 -0.00034 -0.00001 D52 -3.14147 -0.00004 0.00106 -0.00134 -0.00030 3.14141 D53 -3.14033 0.00002 0.00023 -0.00157 -0.00132 3.14153 D54 0.00105 -0.00001 0.00191 -0.00319 -0.00128 -0.00023 Item Value Threshold Converged? Maximum Force 0.004234 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.134099 0.001800 NO RMS Displacement 0.035607 0.001200 NO Predicted change in Energy=-1.875606D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823314 1.428773 0.476995 2 6 0 0.505893 0.757132 0.415293 3 6 0 0.468530 -0.653915 0.264517 4 6 0 -0.896818 -1.247762 0.196977 5 1 0 1.765712 2.499807 0.607044 6 1 0 -0.941655 2.179254 -0.334534 7 6 0 1.730739 1.418513 0.490480 8 6 0 1.652929 -1.384215 0.188902 9 1 0 -1.051535 -2.009904 0.990971 10 6 0 2.879877 -0.710319 0.265839 11 6 0 2.918043 0.677562 0.415181 12 1 0 1.626749 -2.465224 0.070789 13 1 0 3.809324 -1.275832 0.208393 14 1 0 3.877259 1.191199 0.474079 15 16 0 -2.023002 0.122093 0.348040 16 1 0 -0.937544 2.022576 1.408996 17 1 0 -1.047126 -1.810576 -0.748500 18 8 0 -2.766107 0.270953 -0.889388 19 8 0 -2.765735 0.007271 1.586405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490537 0.000000 3 C 2.460000 1.419572 0.000000 4 C 2.692146 2.456596 1.490433 0.000000 5 H 2.804832 2.158895 3.427240 4.615354 0.000000 6 H 1.111668 2.163346 3.220921 3.468277 2.884296 7 C 2.554109 1.394031 2.437045 3.754893 1.088121 8 C 3.758681 2.439737 1.393505 2.553409 3.908093 9 H 3.484359 3.226992 2.162645 1.111407 5.331207 10 C 4.281813 2.794915 2.412007 3.815366 3.415069 11 C 3.816529 2.413462 2.792069 4.278745 2.164545 12 H 4.618552 3.429079 2.158666 2.804733 4.995839 13 H 5.371068 3.884380 3.398653 4.706240 4.311696 14 H 4.706574 3.399703 3.881727 5.368159 2.487722 15 S 1.778565 2.608277 2.610918 1.779779 4.480509 16 H 1.110980 2.161552 3.232721 3.487945 2.859803 17 H 3.470636 3.218604 2.159000 1.110531 5.322496 18 O 2.642347 3.555917 3.556649 2.642143 5.267304 19 O 2.650369 3.554904 3.555984 2.645461 5.263639 6 7 8 9 10 6 H 0.000000 7 C 2.898459 0.000000 8 C 4.438937 2.819980 0.000000 9 H 4.395234 4.443599 2.889450 0.000000 10 C 4.828477 2.429590 1.401948 4.203657 0.000000 11 C 4.208851 1.401560 2.429536 4.828205 1.396415 12 H 5.322796 3.907731 1.087757 2.868319 2.165194 13 H 5.899508 3.414614 2.159206 4.977875 1.089485 14 H 4.985182 2.158585 3.414928 5.899767 2.157292 15 S 2.422215 3.973860 3.975771 2.429511 4.973720 16 H 1.750561 2.885879 4.450327 4.055692 4.832001 17 H 4.012634 4.436059 2.889776 1.750860 4.202476 18 O 2.697795 4.841751 4.840472 3.417282 5.845903 19 O 3.425607 4.838484 4.838785 2.713304 5.842240 11 12 13 14 15 11 C 0.000000 12 H 3.415136 0.000000 13 H 2.157057 2.489422 0.000000 14 H 1.089673 4.312409 2.482227 0.000000 15 S 4.972624 4.482383 5.999144 5.997662 0.000000 16 H 4.202653 5.339171 5.903703 4.974695 2.432217 17 H 4.823646 2.872178 4.978625 5.895331 2.426921 18 O 5.846092 5.263628 6.843535 6.843991 1.451066 19 O 5.841780 5.263481 6.839347 6.838737 1.448579 16 17 18 19 16 H 0.000000 17 H 4.399983 0.000000 18 O 3.419707 2.703240 0.000000 19 O 2.726758 3.421982 2.489795 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 -0.646259 -1.347203 0.008251 2 6 0 0.701231 -0.710087 0.000956 3 6 0 0.703406 0.709483 0.001821 4 6 0 -0.644771 1.344939 0.003941 5 1 0 1.911739 -2.497677 -0.003546 6 1 0 -0.784469 -2.004197 0.894289 7 6 0 1.907068 -1.409568 -0.001877 8 6 0 1.907798 1.410410 0.001919 9 1 0 -0.779166 2.022982 -0.866358 10 6 0 3.115386 0.698246 -0.001328 11 6 0 3.114660 -0.698168 -0.003212 12 1 0 1.911911 2.498154 0.005175 13 1 0 4.060308 1.240554 -0.002332 14 1 0 4.059110 -1.241670 -0.005902 15 16 0 -1.808892 -0.001306 -0.003549 16 1 0 -0.778157 -2.032696 -0.856028 17 1 0 -0.778155 2.008420 0.884441 18 8 0 -2.554321 0.002101 1.241408 19 8 0 -2.549673 0.002740 -1.248382 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5301509 0.6736101 0.5983218 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7677728690 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\zw4415\Year 3\computational\Zinan_Wang_EX3_P_Chele_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002964 -0.002218 -0.000305 Ang= 0.43 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) = -0.101576405363 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000672951 0.001355636 0.000423791 2 6 0.000536819 -0.000499685 -0.000429447 3 6 -0.000973768 0.000888487 0.000203766 4 6 -0.000557956 -0.001323261 0.000322838 5 1 0.000069940 0.000151603 -0.000029755 6 1 0.000534025 -0.000250839 0.000415828 7 6 -0.001087217 -0.000096088 0.000059410 8 6 -0.000359177 0.000699171 0.000124753 9 1 0.000159938 0.000575390 -0.000445956 10 6 0.000245015 0.000304937 0.000001327 11 6 0.000483648 -0.000451137 0.000032689 12 1 0.000072123 -0.000274445 0.000035856 13 1 -0.000083200 -0.000103294 -0.000032730 14 1 -0.000113939 0.000032600 -0.000007827 15 16 -0.002718646 -0.000887911 -0.002037737 16 1 -0.000077092 -0.000540294 -0.000379394 17 1 -0.000133187 0.000016613 0.000113586 18 8 0.002499776 -0.000114412 0.003081813 19 8 0.002175849 0.000516929 -0.001452811 ------------------------------------------------------------------- Cartesian Forces: Max 0.003081813 RMS 0.000902765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003919980 RMS 0.000550274 Search for a local minimum. Step number 19 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 18 19 DE= -1.61D-04 DEPred=-1.88D-04 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 5.0454D+00 8.9469D-01 Trust test= 8.60D-01 RLast= 2.98D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00112 0.00904 0.01096 0.01570 0.02057 Eigenvalues --- 0.02059 0.02084 0.02127 0.02129 0.02150 Eigenvalues --- 0.02747 0.04143 0.05216 0.05656 0.05797 Eigenvalues --- 0.06230 0.07789 0.08612 0.09195 0.10176 Eigenvalues --- 0.10929 0.12389 0.15919 0.16000 0.16001 Eigenvalues --- 0.16006 0.20421 0.22003 0.22414 0.23327 Eigenvalues --- 0.23946 0.24438 0.25987 0.31485 0.32458 Eigenvalues --- 0.32537 0.32946 0.34370 0.34821 0.34950 Eigenvalues --- 0.34972 0.35033 0.38288 0.40188 0.41514 Eigenvalues --- 0.43801 0.45728 0.45782 0.47219 0.73039 Eigenvalues --- 0.86088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-5.11829447D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16277 0.05355 -0.45273 0.23642 Iteration 1 RMS(Cart)= 0.01127497 RMS(Int)= 0.00023086 Iteration 2 RMS(Cart)= 0.00008703 RMS(Int)= 0.00021909 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81671 -0.00050 0.00116 -0.00293 -0.00185 2.81486 R2 2.10075 -0.00053 -0.00097 -0.00208 -0.00304 2.09770 R3 3.36100 -0.00035 0.00152 -0.00088 0.00072 3.36172 R4 2.09945 -0.00060 0.00158 -0.00230 -0.00073 2.09872 R5 2.68260 -0.00028 0.00034 -0.00076 -0.00045 2.68215 R6 2.63434 -0.00060 -0.00042 -0.00088 -0.00126 2.63308 R7 2.81651 -0.00012 0.00004 -0.00019 -0.00018 2.81633 R8 2.63334 -0.00023 -0.00009 -0.00022 -0.00025 2.63309 R9 2.10025 -0.00074 -0.00169 -0.00136 -0.00305 2.09720 R10 3.36329 -0.00080 0.00121 -0.00077 0.00055 3.36384 R11 2.09860 -0.00009 0.00157 -0.00142 0.00015 2.09875 R12 2.05625 0.00015 0.00005 0.00038 0.00043 2.05668 R13 2.64856 0.00032 -0.00011 0.00050 0.00035 2.64891 R14 2.64930 0.00009 -0.00033 0.00029 -0.00009 2.64921 R15 2.05556 0.00027 0.00002 0.00076 0.00077 2.05634 R16 2.63884 -0.00035 -0.00005 -0.00035 -0.00050 2.63835 R17 2.05883 -0.00002 0.00007 -0.00006 0.00001 2.05884 R18 2.05918 -0.00009 0.00009 -0.00028 -0.00019 2.05899 R19 2.74212 -0.00392 -0.00386 -0.00430 -0.00817 2.73395 R20 2.73742 -0.00240 0.00079 -0.00379 -0.00300 2.73442 A1 1.94863 -0.00001 0.00037 -0.00125 -0.00117 1.94746 A2 1.84156 -0.00078 -0.00342 -0.00117 -0.00377 1.83779 A3 1.94686 0.00031 -0.00168 -0.00054 -0.00248 1.94438 A4 1.95114 0.00055 0.00260 0.00355 0.00605 1.95720 A5 1.81381 -0.00007 0.00168 0.00109 0.00290 1.81672 A6 1.96508 0.00005 0.00057 -0.00166 -0.00146 1.96362 A7 2.01399 0.00007 0.00059 0.00023 0.00134 2.01532 A8 2.17429 -0.00044 -0.00083 -0.00164 -0.00290 2.17138 A9 2.09491 0.00037 0.00021 0.00143 0.00157 2.09648 A10 2.00973 0.00076 0.00084 0.00203 0.00343 2.01315 A11 2.09939 -0.00043 -0.00091 -0.00152 -0.00250 2.09689 A12 2.17407 -0.00034 0.00003 -0.00050 -0.00092 2.17314 A13 1.94806 0.00026 0.00088 -0.00009 0.00048 1.94854 A14 1.84330 -0.00117 -0.00322 -0.00314 -0.00545 1.83785 A15 1.94389 0.00054 0.00181 0.00165 0.00321 1.94710 A16 1.95960 0.00035 0.00126 0.00055 0.00149 1.96109 A17 1.81507 -0.00015 -0.00064 0.00089 0.00039 1.81546 A18 1.95702 0.00024 0.00008 0.00030 0.00019 1.95720 A19 2.10073 0.00005 -0.00059 0.00054 -0.00011 2.10062 A20 2.08358 0.00003 0.00040 -0.00018 0.00032 2.08390 A21 2.09887 -0.00008 0.00019 -0.00035 -0.00022 2.09866 A22 2.08169 0.00033 0.00081 0.00097 0.00190 2.08359 A23 2.10164 -0.00009 -0.00085 0.00001 -0.00090 2.10074 A24 2.09986 -0.00025 0.00004 -0.00098 -0.00100 2.09886 A25 2.10312 -0.00010 -0.00016 -0.00016 -0.00035 2.10277 A26 2.08773 -0.00009 0.00036 -0.00074 -0.00037 2.08736 A27 2.09233 0.00019 -0.00020 0.00090 0.00072 2.09305 A28 2.10368 -0.00020 -0.00037 -0.00053 -0.00094 2.10274 A29 2.08704 0.00002 0.00070 -0.00038 0.00034 2.08738 A30 2.09247 0.00019 -0.00033 0.00091 0.00060 2.09307 A31 1.71611 0.00112 0.00112 0.00223 0.00448 1.72059 A32 1.90911 -0.00043 0.00037 -0.00253 -0.00246 1.90664 A33 1.91995 -0.00093 -0.00641 -0.00005 -0.00676 1.91319 A34 1.90776 -0.00021 0.00226 -0.00239 -0.00035 1.90741 A35 1.91345 -0.00033 0.00275 -0.00856 -0.00614 1.90732 A36 2.06528 0.00083 0.00011 0.00980 0.01012 2.07540 D1 -2.11191 -0.00023 -0.00762 -0.01138 -0.01899 -2.13090 D2 1.02578 -0.00011 -0.00796 -0.00507 -0.01307 1.01272 D3 0.01124 -0.00006 -0.00626 -0.00851 -0.01469 -0.00345 D4 -3.13425 0.00006 -0.00660 -0.00221 -0.00877 3.14017 D5 2.15037 -0.00032 -0.00888 -0.01162 -0.02031 2.13006 D6 -0.99512 -0.00020 -0.00922 -0.00531 -0.01439 -1.00951 D7 -0.01214 0.00008 0.00868 0.01137 0.02018 0.00803 D8 -2.00070 -0.00005 0.00558 0.01380 0.01933 -1.98137 D9 1.98621 -0.00007 0.01021 0.00286 0.01323 1.99944 D10 2.10938 -0.00012 0.00850 0.01112 0.01978 2.12916 D11 0.12083 -0.00025 0.00540 0.01356 0.01894 0.13976 D12 -2.17545 -0.00027 0.01004 0.00261 0.01283 -2.16261 D13 -2.13955 0.00018 0.01277 0.01378 0.02655 -2.11300 D14 2.15508 0.00005 0.00967 0.01621 0.02570 2.18078 D15 -0.14119 0.00003 0.01430 0.00527 0.01960 -0.12160 D16 -0.00442 0.00000 -0.00034 0.00050 0.00016 -0.00426 D17 3.13616 0.00009 -0.00021 0.00388 0.00367 3.13983 D18 3.14088 -0.00012 -0.00002 -0.00549 -0.00548 3.13540 D19 -0.00172 -0.00002 0.00011 -0.00211 -0.00197 -0.00369 D20 0.00513 -0.00010 0.00174 -0.00645 -0.00468 0.00045 D21 -3.13700 -0.00008 0.00025 -0.00368 -0.00340 -3.14040 D22 -3.14053 0.00002 0.00139 0.00013 0.00150 -3.13903 D23 0.00052 0.00005 -0.00010 0.00290 0.00278 0.00330 D24 -2.13901 0.00024 0.00679 0.00919 0.01583 -2.12318 D25 -0.00476 0.00006 0.00672 0.00778 0.01443 0.00967 D26 2.12393 -0.00007 0.00588 0.00709 0.01302 2.13696 D27 1.00364 0.00014 0.00661 0.00564 0.01215 1.01579 D28 3.13789 -0.00003 0.00654 0.00423 0.01075 -3.13454 D29 -1.01660 -0.00017 0.00570 0.00354 0.00934 -1.00726 D30 0.00203 -0.00002 -0.00007 -0.00059 -0.00066 0.00137 D31 -3.13883 -0.00005 0.00053 -0.00256 -0.00203 -3.14086 D32 -3.14067 0.00008 0.00009 0.00313 0.00319 -3.13749 D33 0.00165 0.00005 0.00068 0.00117 0.00182 0.00347 D34 0.00997 -0.00009 -0.00892 -0.01115 -0.02011 -0.01014 D35 1.99959 -0.00012 -0.00734 -0.01370 -0.02093 1.97866 D36 -1.99349 0.00054 -0.00321 -0.00933 -0.01266 -2.00615 D37 2.13681 -0.00032 -0.00929 -0.01300 -0.02222 2.11458 D38 -2.15676 -0.00036 -0.00771 -0.01555 -0.02304 -2.17980 D39 0.13334 0.00030 -0.00357 -0.01118 -0.01477 0.11857 D40 -2.11025 -0.00013 -0.00921 -0.01130 -0.02062 -2.13086 D41 -0.12063 -0.00017 -0.00763 -0.01385 -0.02144 -0.14206 D42 2.16947 0.00050 -0.00350 -0.00948 -0.01316 2.15631 D43 0.00033 -0.00002 0.00002 -0.00102 -0.00098 -0.00064 D44 -3.14109 -0.00003 0.00115 -0.00269 -0.00153 3.14057 D45 3.14139 0.00000 -0.00146 0.00175 0.00030 -3.14150 D46 -0.00003 0.00000 -0.00033 0.00007 -0.00025 -0.00029 D47 -0.00118 0.00005 0.00000 0.00249 0.00247 0.00130 D48 3.14047 0.00001 0.00122 -0.00018 0.00104 3.14151 D49 3.13968 0.00007 -0.00058 0.00445 0.00384 -3.13966 D50 -0.00186 0.00004 0.00063 0.00178 0.00241 0.00055 D51 -0.00001 -0.00002 0.00003 -0.00170 -0.00167 -0.00168 D52 3.14141 -0.00002 -0.00111 -0.00002 -0.00112 3.14029 D53 3.14153 0.00001 -0.00119 0.00097 -0.00023 3.14130 D54 -0.00023 0.00001 -0.00234 0.00266 0.00032 0.00009 Item Value Threshold Converged? Maximum Force 0.003920 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.048194 0.001800 NO RMS Displacement 0.011280 0.001200 NO Predicted change in Energy=-5.011332D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822929 1.429934 0.482816 2 6 0 0.503949 0.756563 0.413886 3 6 0 0.465356 -0.654334 0.264260 4 6 0 -0.898377 -1.252435 0.204120 5 1 0 1.761841 2.500025 0.605775 6 1 0 -0.935833 2.192431 -0.315980 7 6 0 1.727744 1.418535 0.488648 8 6 0 1.650840 -1.382455 0.187126 9 1 0 -1.052475 -2.001837 1.008041 10 6 0 2.877937 -0.708513 0.260362 11 6 0 2.915976 0.678996 0.410737 12 1 0 1.625443 -2.464186 0.071715 13 1 0 3.807036 -1.274361 0.200506 14 1 0 3.874752 1.193437 0.467878 15 16 0 -2.020744 0.122891 0.336112 16 1 0 -0.936294 2.006688 1.425114 17 1 0 -1.050484 -1.828326 -0.733251 18 8 0 -2.740604 0.273479 -0.909759 19 8 0 -2.770917 0.010850 1.568373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489559 0.000000 3 C 2.460003 1.419333 0.000000 4 C 2.697863 2.458981 1.490338 0.000000 5 H 2.800223 2.158419 3.427460 4.617254 0.000000 6 H 1.110057 2.160416 3.225536 3.484108 2.867349 7 C 2.550705 1.393367 2.437367 3.756534 1.088348 8 C 3.757193 2.437658 1.393371 2.552587 3.906564 9 H 3.479310 3.222459 2.161663 1.109792 5.324373 10 C 4.280052 2.793892 2.413192 3.815699 3.414630 11 C 3.814251 2.413275 2.793700 4.280467 2.164766 12 H 4.618192 3.427543 2.158342 2.802774 4.994719 13 H 5.369309 3.883369 3.399312 4.705465 4.311966 14 H 4.703654 3.399424 3.883259 5.369787 2.488088 15 S 1.778945 2.604163 2.605750 1.780070 4.475649 16 H 1.110595 2.158633 3.223855 3.480538 2.862626 17 H 3.485234 3.227047 2.161263 1.110609 5.332615 18 O 2.637068 3.537306 3.537985 2.638739 5.246556 19 O 2.643273 3.551574 3.551991 2.638841 5.260083 6 7 8 9 10 6 H 0.000000 7 C 2.888076 0.000000 8 C 4.441149 2.818223 0.000000 9 H 4.399832 4.438280 2.892308 0.000000 10 C 4.826229 2.428866 1.401901 4.204741 0.000000 11 C 4.201789 1.401743 2.429023 4.826203 1.396153 12 H 5.328652 3.906383 1.088166 2.874320 2.164882 13 H 5.897474 3.414406 2.158944 4.979576 1.089491 14 H 4.975354 2.158875 3.414649 5.897382 2.157341 15 S 2.425954 3.969021 3.970994 2.429712 4.969310 16 H 1.750974 2.884439 4.439839 4.031838 4.824657 17 H 4.043977 4.444513 2.888433 1.749917 4.204014 18 O 2.700398 4.820045 4.819757 3.421228 5.822499 19 O 3.417253 4.835839 4.837466 2.705166 5.842766 11 12 13 14 15 11 C 0.000000 12 H 3.414675 0.000000 13 H 2.157264 2.488296 0.000000 14 H 1.089572 4.312139 2.483163 0.000000 15 S 4.968503 4.478566 5.994473 5.993355 0.000000 16 H 4.199012 5.327561 5.896110 4.972307 2.431183 17 H 4.829925 2.865811 4.977376 5.901840 2.427383 18 O 5.822804 5.245996 6.819097 6.819614 1.446744 19 O 5.841856 5.262487 6.840488 6.839190 1.446990 16 17 18 19 16 H 0.000000 17 H 4.402149 0.000000 18 O 3.422160 2.702822 0.000000 19 O 2.714726 3.411735 2.492194 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 -0.646752 -1.348985 -0.003769 2 6 0 0.698337 -0.709048 -0.002247 3 6 0 0.698990 0.710285 -0.002204 4 6 0 -0.647584 1.348872 -0.009430 5 1 0 1.907263 -2.497136 -0.005686 6 1 0 -0.780831 -2.019636 0.870573 7 6 0 1.903252 -1.408798 -0.003245 8 6 0 1.904262 1.409421 0.001292 9 1 0 -0.780768 2.013349 -0.888276 10 6 0 3.112144 0.697842 0.003082 11 6 0 3.111587 -0.698307 -0.000172 12 1 0 1.908953 2.497577 0.002027 13 1 0 4.056618 1.240938 0.005735 14 1 0 4.055688 -1.242219 0.000030 15 16 0 -1.807760 -0.001141 0.000890 16 1 0 -0.776093 -2.018479 -0.880394 17 1 0 -0.783636 2.024329 0.861604 18 8 0 -2.531554 0.000373 1.253563 19 8 0 -2.554503 0.001109 -1.238525 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5271737 0.6758255 0.6000324 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9535745259 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\zw4415\Year 3\computational\Zinan_Wang_EX3_P_Chele_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 -0.000688 -0.000100 Ang= -0.08 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) = -0.101634578665 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000487301 0.000648241 0.000494116 2 6 0.000663118 -0.000617846 0.000025506 3 6 -0.000168345 0.000339359 0.000271618 4 6 -0.000194957 -0.000227595 -0.000689207 5 1 0.000090823 0.000060491 -0.000008749 6 1 0.000040446 0.000098392 -0.000000420 7 6 -0.000232093 0.000176982 -0.000141922 8 6 -0.000307115 0.000040147 0.000019692 9 1 0.000015920 0.000130223 0.000079242 10 6 0.000278353 0.000210710 0.000099413 11 6 0.000395385 -0.000293051 -0.000067728 12 1 0.000079218 -0.000135896 -0.000024812 13 1 -0.000070173 -0.000062443 -0.000033447 14 1 -0.000095572 0.000041918 0.000017608 15 16 -0.000073608 -0.000724491 0.000174475 16 1 -0.000310162 -0.000211313 -0.000255723 17 1 0.000076663 0.000099809 0.000210791 18 8 -0.000083450 0.000039436 0.000325683 19 8 0.000382850 0.000386928 -0.000496136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724491 RMS 0.000286045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000768977 RMS 0.000148337 Search for a local minimum. Step number 20 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 18 19 20 DE= -5.82D-05 DEPred=-5.01D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 9.98D-02 DXNew= 5.0454D+00 2.9934D-01 Trust test= 1.16D+00 RLast= 9.98D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00127 0.00894 0.01120 0.01570 0.02058 Eigenvalues --- 0.02060 0.02084 0.02125 0.02130 0.02149 Eigenvalues --- 0.02763 0.03896 0.05366 0.05640 0.05836 Eigenvalues --- 0.06108 0.07968 0.08591 0.09169 0.10188 Eigenvalues --- 0.10906 0.11764 0.15812 0.15998 0.16001 Eigenvalues --- 0.16005 0.19327 0.22000 0.22108 0.23183 Eigenvalues --- 0.23353 0.24443 0.27158 0.31694 0.32353 Eigenvalues --- 0.32546 0.33012 0.34374 0.34819 0.34950 Eigenvalues --- 0.34975 0.35039 0.37497 0.40209 0.41505 Eigenvalues --- 0.43799 0.45568 0.45772 0.47481 0.71284 Eigenvalues --- 0.83259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.75337108D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88728 0.20692 -0.03366 -0.18864 0.12810 Iteration 1 RMS(Cart)= 0.00307014 RMS(Int)= 0.00019016 Iteration 2 RMS(Cart)= 0.00000748 RMS(Int)= 0.00019007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81486 0.00077 0.00079 0.00170 0.00242 2.81728 R2 2.09770 0.00006 -0.00026 -0.00007 -0.00034 2.09737 R3 3.36172 0.00007 0.00132 0.00047 0.00186 3.36358 R4 2.09872 -0.00030 0.00056 -0.00134 -0.00078 2.09794 R5 2.68215 -0.00015 0.00036 -0.00089 -0.00056 2.68159 R6 2.63308 0.00017 -0.00022 0.00030 0.00012 2.63320 R7 2.81633 0.00003 0.00017 0.00004 0.00017 2.81650 R8 2.63309 0.00002 -0.00012 0.00020 0.00013 2.63322 R9 2.09720 -0.00003 -0.00073 0.00018 -0.00055 2.09665 R10 3.36384 -0.00018 0.00097 -0.00149 -0.00043 3.36342 R11 2.09875 -0.00024 0.00087 -0.00156 -0.00069 2.09805 R12 2.05668 0.00006 0.00000 0.00027 0.00027 2.05695 R13 2.64891 0.00033 0.00007 0.00069 0.00071 2.64962 R14 2.64921 0.00021 -0.00002 0.00046 0.00040 2.64961 R15 2.05634 0.00014 0.00000 0.00051 0.00051 2.05685 R16 2.63835 -0.00011 -0.00009 -0.00005 -0.00023 2.63812 R17 2.05884 -0.00003 0.00002 -0.00009 -0.00007 2.05877 R18 2.05899 -0.00006 0.00003 -0.00023 -0.00020 2.05879 R19 2.73395 -0.00023 -0.00114 0.00005 -0.00109 2.73286 R20 2.73442 -0.00065 0.00070 -0.00066 0.00004 2.73445 A1 1.94746 0.00003 -0.00006 -0.00059 -0.00089 1.94658 A2 1.83779 -0.00017 -0.00162 -0.00005 -0.00094 1.83685 A3 1.94438 0.00026 0.00006 0.00201 0.00184 1.94622 A4 1.95720 0.00010 0.00045 0.00212 0.00244 1.95964 A5 1.81672 -0.00003 0.00051 -0.00041 0.00020 1.81692 A6 1.96362 -0.00017 0.00071 -0.00304 -0.00260 1.96102 A7 2.01532 -0.00016 -0.00001 -0.00117 -0.00073 2.01460 A8 2.17138 0.00014 -0.00004 0.00080 0.00038 2.17176 A9 2.09648 0.00002 0.00003 0.00037 0.00035 2.09683 A10 2.01315 0.00020 0.00003 0.00115 0.00167 2.01482 A11 2.09689 -0.00001 -0.00031 -0.00021 -0.00059 2.09630 A12 2.17314 -0.00019 0.00025 -0.00094 -0.00108 2.17206 A13 1.94854 -0.00008 0.00051 -0.00151 -0.00127 1.94727 A14 1.83785 -0.00004 -0.00143 -0.00018 -0.00081 1.83705 A15 1.94710 0.00008 0.00044 0.00075 0.00096 1.94806 A16 1.96109 -0.00004 0.00114 -0.00177 -0.00087 1.96022 A17 1.81546 0.00003 -0.00047 0.00107 0.00071 1.81617 A18 1.95720 0.00006 -0.00011 0.00161 0.00130 1.95850 A19 2.10062 0.00009 -0.00014 0.00064 0.00046 2.10108 A20 2.08390 -0.00001 0.00014 -0.00008 0.00015 2.08406 A21 2.09866 -0.00009 -0.00001 -0.00055 -0.00061 2.09805 A22 2.08359 0.00009 0.00027 0.00028 0.00066 2.08424 A23 2.10074 0.00004 -0.00023 0.00047 0.00020 2.10094 A24 2.09886 -0.00013 -0.00004 -0.00076 -0.00085 2.09801 A25 2.10277 -0.00003 -0.00004 -0.00015 -0.00022 2.10255 A26 2.08736 -0.00008 0.00006 -0.00060 -0.00053 2.08683 A27 2.09305 0.00011 -0.00001 0.00075 0.00075 2.09380 A28 2.10274 -0.00006 -0.00011 -0.00021 -0.00035 2.10239 A29 2.08738 -0.00006 0.00018 -0.00056 -0.00036 2.08702 A30 2.09307 0.00011 -0.00007 0.00076 0.00071 2.09378 A31 1.72059 0.00017 -0.00040 0.00026 0.00085 1.72144 A32 1.90664 0.00003 0.00143 0.00139 0.00255 1.90920 A33 1.91319 -0.00032 -0.00239 -0.00234 -0.00499 1.90820 A34 1.90741 0.00002 0.00093 -0.00013 0.00058 1.90800 A35 1.90732 0.00018 0.00156 0.00069 0.00197 1.90928 A36 2.07540 -0.00005 -0.00100 0.00016 -0.00067 2.07473 D1 -2.13090 -0.00003 0.00282 -0.00426 -0.00148 -2.13238 D2 1.01272 -0.00004 0.00255 -0.00678 -0.00428 1.00844 D3 -0.00345 -0.00001 0.00241 -0.00206 0.00039 -0.00306 D4 3.14017 -0.00001 0.00214 -0.00458 -0.00241 3.13776 D5 2.13006 -0.00018 0.00220 -0.00465 -0.00233 2.12773 D6 -1.00951 -0.00018 0.00193 -0.00717 -0.00513 -1.01464 D7 0.00803 -0.00001 -0.00373 0.00051 -0.00315 0.00489 D8 -1.98137 -0.00012 -0.00503 0.00009 -0.00500 -1.98637 D9 1.99944 0.00017 -0.00295 0.00063 -0.00220 1.99724 D10 2.12916 -0.00003 -0.00452 0.00097 -0.00345 2.12572 D11 0.13976 -0.00014 -0.00582 0.00054 -0.00530 0.13447 D12 -2.16261 0.00015 -0.00374 0.00109 -0.00250 -2.16511 D13 -2.11300 -0.00012 -0.00309 -0.00017 -0.00329 -2.11630 D14 2.18078 -0.00023 -0.00439 -0.00059 -0.00514 2.17564 D15 -0.12160 0.00006 -0.00232 -0.00005 -0.00234 -0.12394 D16 -0.00426 0.00003 0.00035 0.00306 0.00342 -0.00084 D17 3.13983 0.00004 0.00064 -0.00017 0.00047 3.14030 D18 3.13540 0.00004 0.00060 0.00546 0.00609 3.14149 D19 -0.00369 0.00005 0.00089 0.00223 0.00314 -0.00056 D20 0.00045 -0.00002 0.00060 -0.00013 0.00048 0.00093 D21 -3.14040 -0.00003 -0.00028 0.00000 -0.00027 -3.14067 D22 -3.13903 -0.00002 0.00033 -0.00275 -0.00244 -3.14147 D23 0.00330 -0.00003 -0.00055 -0.00263 -0.00319 0.00011 D24 -2.12318 0.00009 -0.00369 0.00073 -0.00307 -2.12625 D25 0.00967 -0.00003 -0.00295 -0.00240 -0.00538 0.00429 D26 2.13696 0.00006 -0.00370 -0.00013 -0.00376 2.13319 D27 1.01579 0.00008 -0.00401 0.00412 0.00002 1.01582 D28 -3.13454 -0.00005 -0.00327 0.00099 -0.00228 -3.13682 D29 -1.00726 0.00005 -0.00402 0.00326 -0.00067 -1.00792 D30 0.00137 -0.00002 -0.00061 -0.00028 -0.00090 0.00047 D31 -3.14086 -0.00001 -0.00015 0.00014 -0.00001 -3.14087 D32 -3.13749 -0.00001 -0.00029 -0.00383 -0.00413 3.14157 D33 0.00347 0.00000 0.00017 -0.00341 -0.00325 0.00022 D34 -0.01014 0.00003 0.00385 0.00100 0.00484 -0.00530 D35 1.97866 0.00014 0.00553 0.00261 0.00823 1.98690 D36 -2.00615 0.00024 0.00619 0.00325 0.00934 -1.99681 D37 2.11458 -0.00013 0.00416 -0.00198 0.00225 2.11683 D38 -2.17980 -0.00001 0.00585 -0.00037 0.00565 -2.17415 D39 0.11857 0.00009 0.00650 0.00027 0.00676 0.12533 D40 -2.13086 -0.00008 0.00424 -0.00073 0.00344 -2.12742 D41 -0.14206 0.00004 0.00593 0.00088 0.00684 -0.13522 D42 2.15631 0.00014 0.00658 0.00153 0.00795 2.16426 D43 -0.00064 0.00000 -0.00006 0.00112 0.00106 0.00042 D44 3.14057 0.00001 0.00064 0.00036 0.00101 3.14158 D45 -3.14150 -0.00001 -0.00093 0.00124 0.00031 -3.14119 D46 -0.00029 0.00000 -0.00023 0.00049 0.00026 -0.00003 D47 0.00130 -0.00001 0.00001 -0.00124 -0.00124 0.00006 D48 3.14151 0.00002 0.00067 0.00006 0.00072 -3.14096 D49 -3.13966 -0.00003 -0.00045 -0.00166 -0.00212 3.14140 D50 0.00055 0.00000 0.00021 -0.00037 -0.00016 0.00039 D51 -0.00168 0.00002 0.00034 0.00083 0.00117 -0.00051 D52 3.14029 0.00001 -0.00037 0.00159 0.00123 3.14152 D53 3.14130 -0.00001 -0.00032 -0.00046 -0.00079 3.14050 D54 0.00009 -0.00002 -0.00103 0.00029 -0.00074 -0.00065 Item Value Threshold Converged? Maximum Force 0.000769 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.011557 0.001800 NO RMS Displacement 0.003070 0.001200 NO Predicted change in Energy=-9.720527D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823748 1.430675 0.482997 2 6 0 0.504356 0.756795 0.414927 3 6 0 0.464916 -0.653813 0.265603 4 6 0 -0.898258 -1.252846 0.200069 5 1 0 1.763252 2.500649 0.601676 6 1 0 -0.934727 2.193726 -0.315293 7 6 0 1.728377 1.418773 0.487027 8 6 0 1.650446 -1.382138 0.189854 9 1 0 -1.052714 -2.003955 1.001925 10 6 0 2.878181 -0.708918 0.263051 11 6 0 2.916852 0.678756 0.410587 12 1 0 1.625237 -2.464166 0.074640 13 1 0 3.806563 -1.275902 0.203483 14 1 0 3.875401 1.193510 0.466650 15 16 0 -2.020821 0.121610 0.336325 16 1 0 -0.940459 2.006032 1.425252 17 1 0 -1.048433 -1.825963 -0.738878 18 8 0 -2.746527 0.271590 -0.905551 19 8 0 -2.765676 0.012967 1.572134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490841 0.000000 3 C 2.460285 1.419038 0.000000 4 C 2.699423 2.460112 1.490430 0.000000 5 H 2.802053 2.158870 3.427718 4.618837 0.000000 6 H 1.109878 2.160775 3.225665 3.485080 2.866030 7 C 2.552156 1.393428 2.437411 3.757540 1.088492 8 C 3.757590 2.437050 1.393440 2.552002 3.906195 9 H 3.481148 3.223472 2.160615 1.109501 5.327412 10 C 4.281415 2.793999 2.413895 3.815929 3.414536 11 C 3.816112 2.413762 2.794414 4.281410 2.164856 12 H 4.618882 3.427355 2.158748 2.801974 4.994618 13 H 5.370611 3.883444 3.399626 4.704879 4.312309 14 H 4.705158 3.399609 3.883868 5.370619 2.487573 15 S 1.779929 2.605026 2.604837 1.779844 4.477661 16 H 1.110181 2.160750 3.224072 3.481830 2.869316 17 H 3.485563 3.226927 2.161746 1.110242 5.331250 18 O 2.639816 3.542221 3.541376 2.638636 5.251529 19 O 2.639545 3.547608 3.548006 2.640472 5.257522 6 7 8 9 10 6 H 0.000000 7 C 2.887281 0.000000 8 C 4.441294 2.817710 0.000000 9 H 4.401080 4.440119 2.890188 0.000000 10 C 4.826810 2.428845 1.402111 4.204163 0.000000 11 C 4.201987 1.402120 2.428949 4.827429 1.396031 12 H 5.329298 3.906139 1.088437 2.871075 2.164778 13 H 5.898074 3.414751 2.158776 4.977965 1.089455 14 H 4.974857 2.158905 3.414822 5.898866 2.157576 15 S 2.428553 3.970117 3.970001 2.428638 4.969444 16 H 1.750645 2.889260 4.440573 4.033832 4.827388 17 H 4.043544 4.443178 2.888507 1.749884 4.203564 18 O 2.706591 4.824943 4.823702 3.418416 5.827896 19 O 3.416206 4.832211 4.833130 2.706908 5.838488 11 12 13 14 15 11 C 0.000000 12 H 3.414541 0.000000 13 H 2.157583 2.487319 0.000000 14 H 1.089464 4.312251 2.484349 0.000000 15 S 4.969562 4.477551 5.994088 5.994280 0.000000 16 H 4.203576 5.328191 5.898985 4.977109 2.429813 17 H 4.828910 2.866641 4.976103 5.900395 2.427888 18 O 5.828539 5.249520 6.824051 6.825160 1.446167 19 O 5.838115 5.259163 6.835840 6.835180 1.447009 16 17 18 19 16 H 0.000000 17 H 4.402193 0.000000 18 O 3.420938 2.703891 0.000000 19 O 2.706530 3.416337 2.491219 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 -0.647470 -1.349824 -0.002647 2 6 0 0.698814 -0.709413 -0.002133 3 6 0 0.698515 0.709625 -0.002871 4 6 0 -0.647519 1.349598 -0.005185 5 1 0 1.908857 -2.497292 0.000335 6 1 0 -0.779675 -2.020828 0.871484 7 6 0 1.904003 -1.408810 -0.000121 8 6 0 1.903790 1.408899 -0.000913 9 1 0 -0.780977 2.015675 -0.882409 10 6 0 3.112380 0.698110 0.001210 11 6 0 3.112546 -0.697921 0.001298 12 1 0 1.908602 2.497326 -0.000793 13 1 0 4.056130 1.242390 0.003346 14 1 0 4.056449 -1.241959 0.002887 15 16 0 -1.807774 -0.000073 0.001179 16 1 0 -0.779989 -2.018156 -0.879159 17 1 0 -0.781845 2.022713 0.867460 18 8 0 -2.537511 0.002184 1.249729 19 8 0 -2.549180 -0.002218 -1.241459 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272191 0.6757063 0.5998854 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9367092967 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\zw4415\Year 3\computational\Zinan_Wang_EX3_P_Chele_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000395 0.000268 -0.000019 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) = -0.101643348012 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9970 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 0.000190286 -0.000135041 -0.000008298 2 6 -0.000096844 0.000051436 -0.000019586 3 6 0.000163386 0.000043932 -0.000027482 4 6 -0.000149070 0.000115694 -0.000236824 5 1 0.000030201 -0.000028983 -0.000005761 6 1 -0.000068612 0.000005631 0.000013712 7 6 -0.000140348 0.000046001 0.000035049 8 6 -0.000156086 -0.000065081 0.000000918 9 1 -0.000060066 -0.000088837 0.000165339 10 6 0.000065636 0.000130161 -0.000011308 11 6 0.000044887 -0.000138167 -0.000035610 12 1 0.000036782 -0.000009821 0.000010021 13 1 -0.000036843 -0.000024232 0.000024138 14 1 -0.000049852 0.000026846 0.000007381 15 16 0.000093825 0.000071388 0.000734315 16 1 -0.000135343 -0.000137076 -0.000127955 17 1 0.000084307 0.000082652 0.000094985 18 8 -0.000109752 0.000063699 -0.000147681 19 8 0.000293504 -0.000010203 -0.000465353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000734315 RMS 0.000151400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547748 RMS 0.000078517 Search for a local minimum. Step number 21 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 18 19 20 21 DE= -8.77D-06 DEPred=-9.72D-06 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 5.0454D+00 8.6301D-02 Trust test= 9.02D-01 RLast= 2.88D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 0 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00123 0.00909 0.01154 0.01567 0.02055 Eigenvalues --- 0.02065 0.02084 0.02128 0.02131 0.02154 Eigenvalues --- 0.02764 0.03773 0.05400 0.05714 0.05918 Eigenvalues --- 0.06090 0.07949 0.08584 0.09256 0.10009 Eigenvalues --- 0.10781 0.12192 0.15599 0.15998 0.16002 Eigenvalues --- 0.16006 0.20318 0.21994 0.22220 0.23086 Eigenvalues --- 0.23455 0.24447 0.28927 0.31696 0.32272 Eigenvalues --- 0.32730 0.33102 0.34412 0.34824 0.34928 Eigenvalues --- 0.34966 0.35013 0.36802 0.40195 0.41461 Eigenvalues --- 0.43849 0.45287 0.45784 0.47835 0.68481 Eigenvalues --- 0.84124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.10444765D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99360 0.01315 -0.05207 0.02455 0.02077 Iteration 1 RMS(Cart)= 0.00291730 RMS(Int)= 0.00003474 Iteration 2 RMS(Cart)= 0.00000554 RMS(Int)= 0.00003447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81728 -0.00014 -0.00011 -0.00041 -0.00053 2.81675 R2 2.09737 0.00000 0.00005 0.00004 0.00009 2.09746 R3 3.36358 -0.00028 -0.00002 -0.00062 -0.00063 3.36295 R4 2.09794 -0.00017 -0.00033 -0.00027 -0.00060 2.09734 R5 2.68159 -0.00002 0.00005 -0.00006 -0.00001 2.68159 R6 2.63320 -0.00010 -0.00013 -0.00024 -0.00037 2.63283 R7 2.81650 0.00000 0.00000 -0.00002 -0.00002 2.81648 R8 2.63322 -0.00008 -0.00011 -0.00016 -0.00026 2.63296 R9 2.09665 0.00019 -0.00010 0.00058 0.00049 2.09714 R10 3.36342 -0.00016 -0.00014 -0.00013 -0.00025 3.36316 R11 2.09805 -0.00013 -0.00004 -0.00043 -0.00048 2.09758 R12 2.05695 -0.00003 0.00002 -0.00010 -0.00008 2.05687 R13 2.64962 0.00004 0.00014 0.00004 0.00017 2.64979 R14 2.64961 0.00003 0.00012 0.00002 0.00013 2.64974 R15 2.05685 0.00001 0.00004 0.00001 0.00005 2.05690 R16 2.63812 -0.00006 -0.00011 -0.00013 -0.00025 2.63786 R17 2.05877 -0.00002 -0.00001 -0.00005 -0.00006 2.05871 R18 2.05879 -0.00003 -0.00003 -0.00008 -0.00011 2.05868 R19 2.73286 0.00019 0.00011 0.00012 0.00023 2.73309 R20 2.73445 -0.00055 -0.00037 -0.00047 -0.00083 2.73362 A1 1.94658 0.00005 -0.00034 0.00068 0.00030 1.94687 A2 1.83685 0.00003 -0.00007 0.00011 0.00018 1.83704 A3 1.94622 0.00006 0.00045 0.00056 0.00097 1.94719 A4 1.95964 -0.00004 -0.00019 -0.00013 -0.00036 1.95928 A5 1.81692 0.00002 -0.00011 0.00000 -0.00010 1.81682 A6 1.96102 -0.00013 0.00026 -0.00121 -0.00099 1.96003 A7 2.01460 0.00000 -0.00016 0.00004 -0.00004 2.01455 A8 2.17176 0.00001 0.00012 -0.00003 0.00002 2.17177 A9 2.09683 -0.00001 0.00005 -0.00001 0.00003 2.09686 A10 2.01482 -0.00006 -0.00006 -0.00013 -0.00009 2.01473 A11 2.09630 0.00007 -0.00002 0.00020 0.00017 2.09647 A12 2.17206 -0.00001 0.00007 -0.00007 -0.00007 2.17199 A13 1.94727 0.00003 0.00020 -0.00020 -0.00005 1.94721 A14 1.83705 -0.00001 -0.00014 -0.00007 -0.00006 1.83698 A15 1.94806 -0.00004 -0.00013 -0.00013 -0.00030 1.94776 A16 1.96022 -0.00005 0.00023 -0.00061 -0.00041 1.95981 A17 1.81617 0.00002 -0.00002 0.00039 0.00040 1.81657 A18 1.95850 0.00005 -0.00015 0.00061 0.00042 1.95892 A19 2.10108 0.00005 0.00013 0.00021 0.00033 2.10141 A20 2.08406 -0.00003 -0.00003 -0.00012 -0.00013 2.08393 A21 2.09805 -0.00002 -0.00011 -0.00009 -0.00020 2.09784 A22 2.08424 -0.00006 0.00000 -0.00019 -0.00017 2.08407 A23 2.10094 0.00007 0.00013 0.00029 0.00040 2.10134 A24 2.09801 -0.00001 -0.00013 -0.00010 -0.00024 2.09777 A25 2.10255 0.00000 0.00000 0.00001 0.00000 2.10255 A26 2.08683 -0.00004 -0.00013 -0.00022 -0.00034 2.08649 A27 2.09380 0.00004 0.00013 0.00021 0.00035 2.09415 A28 2.10239 0.00003 0.00000 0.00011 0.00010 2.10249 A29 2.08702 -0.00006 -0.00013 -0.00032 -0.00045 2.08657 A30 2.09378 0.00004 0.00013 0.00021 0.00034 2.09412 A31 1.72144 0.00004 -0.00020 0.00005 0.00003 1.72148 A32 1.90920 -0.00005 -0.00087 0.00048 -0.00043 1.90877 A33 1.90820 0.00004 0.00059 -0.00012 0.00043 1.90862 A34 1.90800 0.00003 -0.00003 0.00035 0.00028 1.90827 A35 1.90928 -0.00005 0.00018 -0.00039 -0.00025 1.90903 A36 2.07473 0.00001 0.00024 -0.00031 -0.00004 2.07469 D1 -2.13238 0.00000 0.00404 -0.00109 0.00293 -2.12945 D2 1.00844 0.00002 0.00448 -0.00074 0.00373 1.01217 D3 -0.00306 0.00001 0.00357 -0.00079 0.00278 -0.00028 D4 3.13776 0.00003 0.00402 -0.00044 0.00358 3.14134 D5 2.12773 -0.00009 0.00411 -0.00187 0.00225 2.12998 D6 -1.01464 -0.00007 0.00456 -0.00152 0.00305 -1.01159 D7 0.00489 -0.00002 -0.00507 0.00064 -0.00443 0.00045 D8 -1.98637 -0.00005 -0.00468 0.00007 -0.00462 -1.99098 D9 1.99724 -0.00004 -0.00477 0.00019 -0.00456 1.99268 D10 2.12572 0.00005 -0.00563 0.00147 -0.00415 2.12157 D11 0.13447 0.00002 -0.00524 0.00091 -0.00434 0.13013 D12 -2.16511 0.00002 -0.00533 0.00103 -0.00428 -2.16939 D13 -2.11630 -0.00003 -0.00573 0.00057 -0.00518 -2.12147 D14 2.17564 -0.00006 -0.00534 0.00001 -0.00536 2.17028 D15 -0.12394 -0.00006 -0.00544 0.00013 -0.00530 -0.12924 D16 -0.00084 0.00001 0.00016 0.00060 0.00076 -0.00008 D17 3.14030 0.00002 0.00060 0.00067 0.00127 3.14157 D18 3.14149 -0.00001 -0.00026 0.00026 -0.00001 3.14148 D19 -0.00056 0.00000 0.00018 0.00033 0.00050 -0.00005 D20 0.00093 -0.00002 -0.00048 -0.00034 -0.00083 0.00011 D21 -3.14067 -0.00002 -0.00042 -0.00047 -0.00090 -3.14157 D22 -3.14147 0.00001 -0.00002 0.00003 0.00001 -3.14146 D23 0.00011 0.00001 0.00004 -0.00010 -0.00006 0.00005 D24 -2.12625 0.00003 -0.00412 0.00082 -0.00331 -2.12957 D25 0.00429 -0.00002 -0.00381 -0.00008 -0.00389 0.00040 D26 2.13319 0.00001 -0.00415 0.00054 -0.00359 2.12960 D27 1.01582 0.00002 -0.00458 0.00075 -0.00385 1.01197 D28 -3.13682 -0.00003 -0.00427 -0.00016 -0.00442 -3.14125 D29 -1.00792 0.00000 -0.00461 0.00047 -0.00413 -1.01205 D30 0.00047 -0.00001 -0.00028 -0.00019 -0.00047 0.00000 D31 -3.14087 -0.00001 -0.00031 -0.00050 -0.00081 3.14150 D32 3.14157 0.00001 0.00020 -0.00011 0.00009 -3.14153 D33 0.00022 0.00000 0.00018 -0.00043 -0.00025 -0.00003 D34 -0.00530 0.00002 0.00515 -0.00034 0.00481 -0.00049 D35 1.98690 -0.00001 0.00409 0.00032 0.00443 1.99133 D36 -1.99681 -0.00002 0.00453 -0.00011 0.00440 -1.99241 D37 2.11683 0.00002 0.00544 -0.00099 0.00446 2.12130 D38 -2.17415 -0.00001 0.00438 -0.00032 0.00409 -2.17006 D39 0.12533 -0.00002 0.00482 -0.00075 0.00406 0.12939 D40 -2.12742 0.00005 0.00547 -0.00049 0.00497 -2.12245 D41 -0.13522 0.00002 0.00442 0.00018 0.00460 -0.13063 D42 2.16426 0.00001 0.00485 -0.00025 0.00457 2.16882 D43 0.00042 -0.00001 -0.00015 -0.00026 -0.00041 0.00001 D44 3.14158 0.00000 -0.00014 0.00037 0.00023 -3.14138 D45 -3.14119 -0.00001 -0.00009 -0.00039 -0.00049 3.14151 D46 -0.00003 0.00000 -0.00008 0.00024 0.00016 0.00013 D47 0.00006 0.00000 0.00017 -0.00018 -0.00001 0.00005 D48 -3.14096 -0.00001 0.00004 -0.00059 -0.00055 -3.14150 D49 3.14140 0.00001 0.00020 0.00014 0.00033 -3.14145 D50 0.00039 0.00000 0.00007 -0.00027 -0.00021 0.00018 D51 -0.00051 0.00001 0.00005 0.00041 0.00045 -0.00006 D52 3.14152 -0.00001 0.00004 -0.00023 -0.00019 3.14133 D53 3.14050 0.00002 0.00018 0.00082 0.00099 3.14150 D54 -0.00065 0.00001 0.00017 0.00018 0.00035 -0.00030 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.010987 0.001800 NO RMS Displacement 0.002917 0.001200 NO Predicted change in Energy=-1.282478D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823483 1.430669 0.481120 2 6 0 0.504420 0.756971 0.413448 3 6 0 0.465020 -0.653648 0.264246 4 6 0 -0.898182 -1.252451 0.197439 5 1 0 1.763403 2.500636 0.601257 6 1 0 -0.935769 2.191647 -0.319033 7 6 0 1.728231 1.418804 0.486690 8 6 0 1.650326 -1.382264 0.190357 9 1 0 -1.052359 -2.006058 0.997357 10 6 0 2.878102 -0.709101 0.264748 11 6 0 2.916726 0.678516 0.411581 12 1 0 1.625404 -2.464418 0.075996 13 1 0 3.806272 -1.276566 0.207129 14 1 0 3.875028 1.193484 0.468792 15 16 0 -2.020495 0.121492 0.339073 16 1 0 -0.940509 2.008123 1.421680 17 1 0 -1.048454 -1.822381 -0.743132 18 8 0 -2.751474 0.272394 -0.899737 19 8 0 -2.759987 0.011536 1.577468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490562 0.000000 3 C 2.460011 1.419034 0.000000 4 C 2.699109 2.460026 1.490419 0.000000 5 H 2.802007 2.158861 3.427663 4.618740 0.000000 6 H 1.109928 2.160780 3.224613 3.482810 2.868438 7 C 2.551748 1.393234 2.437260 3.757301 1.088450 8 C 3.757243 2.437047 1.393303 2.551822 3.906218 9 H 3.482812 3.224722 2.160765 1.109758 5.328761 10 C 4.281024 2.793894 2.413719 3.815768 3.414410 11 C 3.815722 2.413582 2.794141 4.281123 2.164775 12 H 4.618753 3.427510 2.158893 2.802159 4.994667 13 H 5.370180 3.883306 3.399302 4.704526 4.312297 14 H 4.704510 3.399207 3.883540 5.370266 2.486997 15 S 1.779595 2.604719 2.604655 1.779710 4.477382 16 H 1.109865 2.160956 3.224932 3.483088 2.868240 17 H 3.483065 3.225237 2.161331 1.109989 5.329390 18 O 2.639227 3.544025 3.543761 2.638870 5.253776 19 O 2.639312 3.544992 3.545095 2.639785 5.254490 6 7 8 9 10 6 H 0.000000 7 C 2.888490 0.000000 8 C 4.440744 2.817776 0.000000 9 H 4.400818 4.440961 2.888749 0.000000 10 C 4.827085 2.428876 1.402183 4.203253 0.000000 11 C 4.202985 1.402208 2.428893 4.827391 1.395898 12 H 5.328658 3.906233 1.088465 2.868695 2.164722 13 H 5.898500 3.414883 2.158600 4.976235 1.089420 14 H 4.976019 2.158663 3.414865 5.898778 2.157620 15 S 2.428019 3.969604 3.969676 2.428394 4.969071 16 H 1.750366 2.888542 4.441093 4.038094 4.827378 17 H 4.037943 4.441590 2.889380 1.750159 4.203933 18 O 2.705094 4.827442 4.827219 3.417206 5.831937 19 O 3.417217 4.828489 4.828833 2.706143 5.833576 11 12 13 14 15 11 C 0.000000 12 H 3.414405 0.000000 13 H 2.157647 2.486840 0.000000 14 H 1.089407 4.312232 2.484822 0.000000 15 S 4.969073 4.477580 5.993596 5.993595 0.000000 16 H 4.203143 5.329014 5.898834 4.976045 2.428535 17 H 4.828095 2.869267 4.976874 5.899566 2.427896 18 O 5.832065 5.253499 6.828504 6.828749 1.446288 19 O 5.833457 5.255133 6.830286 6.830050 1.446569 16 17 18 19 16 H 0.000000 17 H 4.401230 0.000000 18 O 3.417795 2.704235 0.000000 19 O 2.705759 3.417278 2.490916 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 -0.647432 -1.349514 -0.000107 2 6 0 0.698698 -0.709427 -0.000079 3 6 0 0.698553 0.709607 -0.000286 4 6 0 -0.647465 1.349595 -0.000613 5 1 0 1.908690 -2.497330 0.000133 6 1 0 -0.780678 -2.018616 0.875386 7 6 0 1.903625 -1.408891 0.000101 8 6 0 1.903668 1.408885 -0.000247 9 1 0 -0.780783 2.018766 -0.875828 10 6 0 3.112243 0.697926 -0.000006 11 6 0 3.112253 -0.697972 0.000133 12 1 0 1.908857 2.497338 -0.000490 13 1 0 4.055840 1.242410 0.000110 14 1 0 4.055859 -1.242412 0.000069 15 16 0 -1.807563 -0.000049 0.000074 16 1 0 -0.780639 -2.019328 -0.874981 17 1 0 -0.781661 2.019327 0.874331 18 8 0 -2.542224 0.000599 1.245877 19 8 0 -2.543943 -0.000679 -1.245038 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275544 0.6758351 0.5999885 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9550701165 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\zw4415\Year 3\computational\Zinan_Wang_EX3_P_Chele_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000288 0.000251 0.000020 Ang= -0.04 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) = -0.101644965782 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009843 -0.000024202 -0.000069582 2 6 -0.000060065 0.000040027 0.000018477 3 6 0.000107880 -0.000036285 -0.000023760 4 6 -0.000118162 0.000053905 -0.000041136 5 1 0.000012999 -0.000005868 -0.000003876 6 1 -0.000028916 0.000021348 0.000002025 7 6 -0.000000455 0.000063034 0.000011796 8 6 -0.000078114 -0.000086513 -0.000005895 9 1 -0.000036355 -0.000037799 0.000064039 10 6 0.000065298 0.000065937 0.000001513 11 6 0.000048934 -0.000065795 0.000006473 12 1 0.000009874 0.000009981 -0.000003502 13 1 -0.000002235 -0.000005408 0.000002963 14 1 -0.000001239 0.000013472 -0.000008053 15 16 0.000075306 -0.000026625 0.000236433 16 1 -0.000043925 -0.000013688 0.000018340 17 1 0.000037677 0.000013704 0.000012067 18 8 -0.000077974 0.000031075 -0.000102245 19 8 0.000079629 -0.000010299 -0.000116077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236433 RMS 0.000057589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139297 RMS 0.000029273 Search for a local minimum. Step number 22 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 18 19 20 21 22 DE= -1.62D-06 DEPred=-1.28D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 5.0454D+00 6.9955D-02 Trust test= 1.26D+00 RLast= 2.33D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00118 0.00905 0.01157 0.01570 0.02050 Eigenvalues --- 0.02070 0.02086 0.02125 0.02131 0.02165 Eigenvalues --- 0.02791 0.03670 0.05366 0.05653 0.05969 Eigenvalues --- 0.06136 0.07987 0.08514 0.08871 0.10204 Eigenvalues --- 0.10841 0.12027 0.15423 0.15999 0.16001 Eigenvalues --- 0.16012 0.20153 0.22005 0.22115 0.23255 Eigenvalues --- 0.23545 0.24441 0.29141 0.31693 0.31845 Eigenvalues --- 0.32587 0.32955 0.34202 0.34835 0.34957 Eigenvalues --- 0.34986 0.35048 0.36134 0.40754 0.41430 Eigenvalues --- 0.43555 0.45194 0.45790 0.49505 0.65286 Eigenvalues --- 0.83511 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.63854519D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23667 -0.22018 -0.02824 0.01158 0.00017 Iteration 1 RMS(Cart)= 0.00062765 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81675 0.00004 -0.00006 0.00016 0.00010 2.81685 R2 2.09746 0.00002 0.00005 0.00004 0.00009 2.09755 R3 3.36295 -0.00005 -0.00013 0.00000 -0.00013 3.36282 R4 2.09734 0.00001 -0.00015 0.00015 0.00001 2.09735 R5 2.68159 0.00007 -0.00001 0.00018 0.00018 2.68176 R6 2.63283 0.00006 -0.00007 0.00016 0.00009 2.63292 R7 2.81648 0.00007 0.00000 0.00025 0.00025 2.81673 R8 2.63296 0.00001 -0.00006 0.00004 -0.00001 2.63295 R9 2.09714 0.00008 0.00014 0.00018 0.00032 2.09746 R10 3.36316 -0.00006 -0.00007 -0.00024 -0.00031 3.36285 R11 2.09758 -0.00002 -0.00013 -0.00002 -0.00015 2.09743 R12 2.05687 -0.00001 -0.00002 0.00000 -0.00002 2.05685 R13 2.64979 0.00006 0.00005 0.00014 0.00019 2.64998 R14 2.64974 0.00008 0.00004 0.00017 0.00021 2.64995 R15 2.05690 -0.00001 0.00001 -0.00003 -0.00002 2.05688 R16 2.63786 -0.00001 -0.00006 -0.00001 -0.00007 2.63779 R17 2.05871 0.00000 -0.00002 0.00001 -0.00001 2.05870 R18 2.05868 0.00000 -0.00003 0.00003 0.00000 2.05868 R19 2.73309 0.00013 0.00013 0.00006 0.00019 2.73328 R20 2.73362 -0.00014 -0.00016 -0.00003 -0.00019 2.73343 A1 1.94687 0.00003 0.00007 0.00027 0.00034 1.94721 A2 1.83704 0.00000 0.00007 -0.00006 0.00001 1.83705 A3 1.94719 0.00001 0.00029 -0.00003 0.00026 1.94745 A4 1.95928 -0.00001 -0.00012 0.00019 0.00008 1.95936 A5 1.81682 0.00000 -0.00005 -0.00003 -0.00008 1.81674 A6 1.96003 -0.00004 -0.00026 -0.00034 -0.00060 1.95943 A7 2.01455 -0.00001 -0.00004 -0.00002 -0.00006 2.01449 A8 2.17177 0.00004 0.00004 0.00011 0.00015 2.17193 A9 2.09686 -0.00003 -0.00001 -0.00008 -0.00009 2.09677 A10 2.01473 -0.00004 -0.00004 -0.00005 -0.00009 2.01464 A11 2.09647 0.00003 0.00006 0.00008 0.00014 2.09661 A12 2.17199 0.00001 -0.00002 -0.00003 -0.00005 2.17193 A13 1.94721 0.00002 -0.00004 0.00013 0.00009 1.94730 A14 1.83698 0.00001 0.00004 -0.00002 0.00002 1.83700 A15 1.94776 -0.00003 -0.00009 -0.00022 -0.00031 1.94745 A16 1.95981 -0.00003 -0.00013 -0.00021 -0.00034 1.95946 A17 1.81657 0.00001 0.00010 0.00011 0.00021 1.81678 A18 1.95892 0.00002 0.00012 0.00022 0.00033 1.95925 A19 2.10141 0.00002 0.00009 0.00007 0.00016 2.10157 A20 2.08393 -0.00001 -0.00003 0.00000 -0.00003 2.08390 A21 2.09784 -0.00001 -0.00006 -0.00007 -0.00012 2.09772 A22 2.08407 -0.00002 -0.00005 -0.00005 -0.00011 2.08397 A23 2.10134 0.00002 0.00011 0.00006 0.00017 2.10152 A24 2.09777 0.00000 -0.00006 -0.00001 -0.00007 2.09770 A25 2.10255 0.00001 0.00000 0.00003 0.00003 2.10257 A26 2.08649 -0.00001 -0.00009 -0.00002 -0.00011 2.08638 A27 2.09415 0.00000 0.00009 0.00000 0.00008 2.09423 A28 2.10249 0.00001 0.00003 0.00003 0.00006 2.10255 A29 2.08657 -0.00002 -0.00012 -0.00006 -0.00018 2.08639 A30 2.09412 0.00001 0.00009 0.00003 0.00012 2.09424 A31 1.72148 0.00003 -0.00003 0.00016 0.00012 1.72160 A32 1.90877 -0.00002 -0.00004 -0.00022 -0.00025 1.90851 A33 1.90862 0.00001 0.00010 0.00009 0.00019 1.90882 A34 1.90827 0.00001 0.00008 0.00020 0.00028 1.90856 A35 1.90903 -0.00003 0.00005 -0.00038 -0.00034 1.90869 A36 2.07469 0.00000 -0.00014 0.00015 0.00001 2.07470 D1 -2.12945 0.00000 0.00090 -0.00052 0.00039 -2.12907 D2 1.01217 0.00000 0.00097 -0.00062 0.00035 1.01252 D3 -0.00028 0.00000 0.00084 -0.00017 0.00068 0.00040 D4 3.14134 0.00001 0.00092 -0.00027 0.00065 -3.14120 D5 2.12998 -0.00003 0.00074 -0.00064 0.00011 2.13008 D6 -1.01159 -0.00003 0.00082 -0.00074 0.00008 -1.01151 D7 0.00045 0.00000 -0.00135 0.00032 -0.00103 -0.00057 D8 -1.99098 -0.00003 -0.00141 0.00009 -0.00132 -1.99230 D9 1.99268 -0.00002 -0.00128 0.00000 -0.00128 1.99140 D10 2.12157 0.00003 -0.00128 0.00072 -0.00057 2.12100 D11 0.13013 0.00000 -0.00135 0.00049 -0.00086 0.12927 D12 -2.16939 0.00001 -0.00121 0.00039 -0.00082 -2.17021 D13 -2.12147 0.00000 -0.00160 0.00059 -0.00102 -2.12249 D14 2.17028 -0.00002 -0.00167 0.00036 -0.00131 2.16897 D15 -0.12924 -0.00002 -0.00153 0.00026 -0.00127 -0.13051 D16 -0.00008 0.00000 0.00023 -0.00011 0.00012 0.00004 D17 3.14157 0.00000 0.00027 -0.00015 0.00011 -3.14151 D18 3.14148 -0.00001 0.00016 -0.00001 0.00015 -3.14155 D19 -0.00005 0.00000 0.00019 -0.00005 0.00014 0.00009 D20 0.00011 -0.00001 -0.00013 -0.00009 -0.00022 -0.00012 D21 -3.14157 0.00000 -0.00018 0.00012 -0.00006 3.14155 D22 -3.14146 0.00000 -0.00005 -0.00020 -0.00026 3.14147 D23 0.00005 0.00000 -0.00010 0.00001 -0.00009 -0.00004 D24 -2.12957 0.00002 -0.00103 0.00053 -0.00049 -2.13006 D25 0.00040 0.00000 -0.00119 0.00034 -0.00085 -0.00045 D26 2.12960 0.00001 -0.00107 0.00046 -0.00061 2.12899 D27 1.01197 0.00001 -0.00106 0.00057 -0.00049 1.01148 D28 -3.14125 -0.00001 -0.00122 0.00038 -0.00084 3.14109 D29 -1.01205 0.00001 -0.00111 0.00050 -0.00060 -1.01265 D30 0.00000 0.00000 -0.00012 0.00003 -0.00009 -0.00009 D31 3.14150 0.00000 -0.00017 0.00018 0.00001 3.14151 D32 -3.14153 0.00000 -0.00008 -0.00001 -0.00010 3.14156 D33 -0.00003 0.00001 -0.00013 0.00014 0.00000 -0.00002 D34 -0.00049 0.00000 0.00146 -0.00038 0.00109 0.00059 D35 1.99133 0.00000 0.00144 -0.00048 0.00096 1.99229 D36 -1.99241 -0.00001 0.00135 -0.00043 0.00092 -1.99148 D37 2.12130 0.00001 0.00137 -0.00036 0.00101 2.12231 D38 -2.17006 0.00001 0.00134 -0.00046 0.00088 -2.16918 D39 0.12939 0.00000 0.00125 -0.00041 0.00085 0.13023 D40 -2.12245 0.00002 0.00149 -0.00022 0.00127 -2.12118 D41 -0.13063 0.00001 0.00146 -0.00032 0.00114 -0.12949 D42 2.16882 0.00000 0.00138 -0.00027 0.00110 2.16993 D43 0.00001 0.00000 -0.00007 0.00006 -0.00001 0.00000 D44 -3.14138 -0.00001 0.00009 -0.00034 -0.00025 3.14156 D45 3.14151 0.00000 -0.00011 0.00027 0.00015 -3.14152 D46 0.00013 0.00000 0.00004 -0.00013 -0.00009 0.00004 D47 0.00005 0.00000 -0.00005 0.00004 -0.00001 0.00004 D48 -3.14150 0.00000 -0.00013 0.00010 -0.00003 -3.14154 D49 -3.14145 0.00000 0.00000 -0.00011 -0.00011 -3.14156 D50 0.00018 0.00000 -0.00008 -0.00005 -0.00013 0.00005 D51 -0.00006 0.00000 0.00015 -0.00008 0.00006 0.00001 D52 3.14133 0.00000 -0.00001 0.00032 0.00030 -3.14156 D53 3.14150 0.00000 0.00023 -0.00014 0.00009 3.14158 D54 -0.00030 0.00000 0.00007 0.00026 0.00033 0.00002 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002476 0.001800 NO RMS Displacement 0.000628 0.001200 YES Predicted change in Energy=-2.025829D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823557 1.430745 0.480636 2 6 0 0.504455 0.757118 0.413248 3 6 0 0.465097 -0.653600 0.264082 4 6 0 -0.898260 -1.252336 0.196886 5 1 0 1.763753 2.500725 0.600944 6 1 0 -0.936242 2.191520 -0.319720 7 6 0 1.728347 1.418884 0.486653 8 6 0 1.650316 -1.382383 0.190563 9 1 0 -1.052682 -2.006391 0.996567 10 6 0 2.878192 -0.709195 0.265187 11 6 0 2.916857 0.678400 0.411850 12 1 0 1.625464 -2.464531 0.076230 13 1 0 3.806293 -1.276800 0.207889 14 1 0 3.875115 1.193460 0.468964 15 16 0 -2.020415 0.121412 0.339565 16 1 0 -0.941036 2.008398 1.421021 17 1 0 -1.048183 -1.821651 -0.744022 18 8 0 -2.752619 0.272779 -0.898581 19 8 0 -2.758677 0.010830 1.578519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490614 0.000000 3 C 2.460085 1.419128 0.000000 4 C 2.699076 2.460147 1.490550 0.000000 5 H 2.802411 2.158987 3.427791 4.618987 0.000000 6 H 1.109976 2.161101 3.224792 3.482595 2.869356 7 C 2.551939 1.393282 2.437320 3.757451 1.088438 8 C 3.757377 2.437222 1.393296 2.551899 3.906381 9 H 3.483186 3.225201 2.161071 1.109926 5.329439 10 C 4.281204 2.794034 2.413736 3.815921 3.414425 11 C 3.815948 2.413687 2.794135 4.281246 2.164781 12 H 4.618920 3.427720 2.158984 2.802348 4.994819 13 H 5.370354 3.883443 3.399283 4.704629 4.312326 14 H 4.704675 3.399242 3.883534 5.370387 2.486807 15 S 1.779528 2.604712 2.604633 1.779543 4.477653 16 H 1.109869 2.161193 3.225206 3.483205 2.868937 17 H 3.482574 3.224904 2.161164 1.109912 5.329057 18 O 2.639015 3.544575 3.544525 2.639066 5.254516 19 O 2.639355 3.544409 3.544282 2.639252 5.254294 6 7 8 9 10 6 H 0.000000 7 C 2.889159 0.000000 8 C 4.441110 2.817952 0.000000 9 H 4.400980 4.441468 2.888810 0.000000 10 C 4.827647 2.428973 1.402295 4.203499 0.000000 11 C 4.203701 1.402308 2.428976 4.827757 1.395860 12 H 5.328970 3.906398 1.088454 2.868689 2.164772 13 H 5.899089 3.415008 2.158630 4.976339 1.089417 14 H 4.976676 2.158644 3.414998 5.899203 2.157656 15 S 2.428051 3.969671 3.969618 2.428108 4.969084 16 H 1.750353 2.888975 4.441456 4.038707 4.827812 17 H 4.037091 4.441255 2.889342 1.750371 4.203865 18 O 2.704787 4.828197 4.828212 3.417015 5.833066 19 O 3.417600 4.827854 4.827700 2.705230 5.832459 11 12 13 14 15 11 C 0.000000 12 H 3.414433 0.000000 13 H 2.157661 2.486776 0.000000 14 H 1.089407 4.312317 2.484972 0.000000 15 S 4.969117 4.477598 5.993569 5.993606 0.000000 16 H 4.203649 5.329397 5.899267 4.976530 2.428028 17 H 4.827819 2.869581 4.976840 5.899246 2.427940 18 O 5.833071 5.254591 6.829699 6.829692 1.446389 19 O 5.832534 5.254044 6.829015 6.829124 1.446467 16 17 18 19 16 H 0.000000 17 H 4.400928 0.000000 18 O 3.416835 2.704741 0.000000 19 O 2.705347 3.417305 2.490920 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 -0.647555 -1.349540 0.000311 2 6 0 0.698683 -0.709561 0.000173 3 6 0 0.698586 0.709567 0.000261 4 6 0 -0.647586 1.349537 0.000526 5 1 0 1.908988 -2.497406 0.000022 6 1 0 -0.781167 -2.018619 0.875826 7 6 0 1.903692 -1.408981 -0.000024 8 6 0 1.903620 1.408971 0.000042 9 1 0 -0.781164 2.019396 -0.874335 10 6 0 3.112294 0.697958 -0.000157 11 6 0 3.112342 -0.697902 -0.000187 12 1 0 1.908883 2.497413 0.000033 13 1 0 4.055826 1.242546 -0.000276 14 1 0 4.055900 -1.242425 -0.000307 15 16 0 -1.807525 -0.000025 -0.000131 16 1 0 -0.781252 -2.019311 -0.874526 17 1 0 -0.781420 2.018472 0.876036 18 8 0 -2.543381 -0.000172 1.245082 19 8 0 -2.542700 0.000176 -1.245838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274716 0.6758279 0.5999789 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9522934212 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\zw4415\Year 3\computational\Zinan_Wang_EX3_P_Chele_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000149 0.000059 0.000001 Ang= -0.02 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) = -0.101645167653 A.U. after 11 cycles NFock= 10 Conv=0.22D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025410 -0.000021044 -0.000025528 2 6 -0.000019531 0.000047248 0.000009296 3 6 0.000058158 -0.000036373 -0.000005658 4 6 -0.000004090 0.000026616 0.000023413 5 1 -0.000001305 -0.000008687 0.000003120 6 1 -0.000001575 -0.000012408 0.000013685 7 6 -0.000026748 -0.000020075 -0.000006568 8 6 -0.000040890 0.000000505 -0.000003028 9 1 -0.000003605 0.000000042 -0.000000073 10 6 -0.000000093 0.000035060 0.000004660 11 6 -0.000012278 -0.000031556 -0.000006151 12 1 0.000000724 0.000014168 0.000000094 13 1 -0.000000148 -0.000000237 0.000001080 14 1 0.000002804 0.000002549 0.000001520 15 16 0.000026400 -0.000010940 0.000040772 16 1 0.000006258 0.000008786 0.000020281 17 1 0.000010968 -0.000007915 -0.000006922 18 8 -0.000039771 0.000004731 -0.000037753 19 8 0.000019312 0.000009531 -0.000026238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058158 RMS 0.000020439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052946 RMS 0.000011188 Search for a local minimum. Step number 23 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 18 19 20 21 22 23 DE= -2.02D-07 DEPred=-2.03D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 5.14D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00125 0.00902 0.01158 0.01574 0.02056 Eigenvalues --- 0.02071 0.02093 0.02117 0.02133 0.02169 Eigenvalues --- 0.02798 0.03434 0.05439 0.05601 0.05953 Eigenvalues --- 0.06253 0.07893 0.08630 0.08834 0.10162 Eigenvalues --- 0.10712 0.12085 0.15387 0.15996 0.16001 Eigenvalues --- 0.16014 0.19874 0.21905 0.22006 0.23093 Eigenvalues --- 0.23560 0.24441 0.29233 0.30981 0.32101 Eigenvalues --- 0.32586 0.33050 0.34227 0.34838 0.34952 Eigenvalues --- 0.35012 0.35109 0.35762 0.40601 0.41355 Eigenvalues --- 0.42965 0.45005 0.45825 0.53185 0.63668 Eigenvalues --- 0.81748 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.31310540D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92913 0.12104 -0.05474 0.00229 0.00229 Iteration 1 RMS(Cart)= 0.00018945 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81685 -0.00004 -0.00004 -0.00010 -0.00014 2.81671 R2 2.09755 -0.00002 0.00001 -0.00005 -0.00004 2.09751 R3 3.36282 -0.00001 -0.00003 -0.00003 -0.00006 3.36276 R4 2.09735 0.00002 -0.00003 0.00008 0.00006 2.09740 R5 2.68176 0.00001 -0.00001 0.00002 0.00001 2.68178 R6 2.63292 -0.00004 -0.00002 -0.00005 -0.00007 2.63285 R7 2.81673 -0.00001 -0.00002 0.00001 -0.00001 2.81672 R8 2.63295 -0.00005 -0.00001 -0.00008 -0.00009 2.63285 R9 2.09746 0.00000 0.00001 0.00003 0.00004 2.09750 R10 3.36285 -0.00001 0.00001 -0.00006 -0.00005 3.36280 R11 2.09743 0.00001 -0.00001 0.00000 -0.00001 2.09742 R12 2.05685 -0.00001 0.00000 -0.00002 -0.00002 2.05682 R13 2.64998 -0.00001 -0.00001 0.00001 0.00000 2.64998 R14 2.64995 0.00000 -0.00001 0.00003 0.00002 2.64997 R15 2.05688 -0.00001 0.00000 -0.00004 -0.00004 2.05684 R16 2.63779 -0.00003 -0.00001 -0.00006 -0.00007 2.63772 R17 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R18 2.05868 0.00000 0.00000 0.00001 0.00001 2.05869 R19 2.73328 0.00005 0.00002 0.00005 0.00008 2.73335 R20 2.73343 -0.00003 -0.00002 -0.00003 -0.00005 2.73337 A1 1.94721 0.00000 0.00000 0.00009 0.00009 1.94730 A2 1.83705 0.00000 0.00002 0.00001 0.00003 1.83708 A3 1.94745 -0.00001 0.00003 -0.00008 -0.00005 1.94741 A4 1.95936 0.00000 -0.00005 0.00004 -0.00001 1.95935 A5 1.81674 0.00000 -0.00001 0.00001 0.00001 1.81675 A6 1.95943 0.00000 0.00001 -0.00008 -0.00007 1.95936 A7 2.01449 0.00001 0.00000 0.00003 0.00003 2.01452 A8 2.17193 0.00000 -0.00001 0.00002 0.00001 2.17194 A9 2.09677 -0.00001 0.00000 -0.00005 -0.00005 2.09672 A10 2.01464 -0.00002 -0.00001 -0.00006 -0.00008 2.01456 A11 2.09661 0.00001 0.00001 0.00006 0.00007 2.09668 A12 2.17193 0.00000 0.00001 0.00000 0.00001 2.17194 A13 1.94730 0.00000 0.00000 0.00000 -0.00001 1.94730 A14 1.83700 0.00001 0.00001 0.00003 0.00004 1.83705 A15 1.94745 -0.00001 0.00000 -0.00007 -0.00007 1.94737 A16 1.95946 0.00000 0.00000 -0.00010 -0.00009 1.95937 A17 1.81678 0.00000 0.00000 0.00000 0.00001 1.81678 A18 1.95925 0.00000 -0.00001 0.00013 0.00012 1.95938 A19 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A20 2.08390 0.00000 -0.00001 0.00001 0.00001 2.08390 A21 2.09772 0.00000 0.00000 -0.00001 -0.00001 2.09771 A22 2.08397 -0.00001 -0.00001 -0.00003 -0.00004 2.08393 A23 2.10152 0.00000 0.00001 0.00002 0.00003 2.10155 A24 2.09770 0.00000 0.00000 0.00001 0.00001 2.09771 A25 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A26 2.08638 0.00000 -0.00001 0.00000 -0.00001 2.08637 A27 2.09423 0.00000 0.00001 0.00001 0.00001 2.09425 A28 2.10255 0.00000 0.00000 0.00001 0.00002 2.10257 A29 2.08639 0.00000 -0.00001 -0.00002 -0.00003 2.08637 A30 2.09424 0.00000 0.00000 0.00001 0.00001 2.09425 A31 1.72160 -0.00001 -0.00002 -0.00001 -0.00003 1.72157 A32 1.90851 0.00001 -0.00001 0.00016 0.00015 1.90867 A33 1.90882 -0.00001 0.00005 -0.00016 -0.00012 1.90870 A34 1.90856 0.00001 -0.00001 0.00011 0.00010 1.90866 A35 1.90869 0.00000 0.00002 0.00000 0.00002 1.90871 A36 2.07470 -0.00001 -0.00002 -0.00009 -0.00011 2.07459 D1 -2.12907 0.00000 0.00017 -0.00045 -0.00028 -2.12934 D2 1.01252 0.00000 0.00021 -0.00047 -0.00026 1.01226 D3 0.00040 0.00000 0.00012 -0.00034 -0.00022 0.00018 D4 -3.14120 0.00000 0.00017 -0.00037 -0.00020 -3.14140 D5 2.13008 0.00000 0.00016 -0.00047 -0.00031 2.12978 D6 -1.01151 0.00000 0.00020 -0.00050 -0.00029 -1.01180 D7 -0.00057 0.00001 -0.00018 0.00049 0.00031 -0.00027 D8 -1.99230 -0.00001 -0.00016 0.00032 0.00016 -1.99214 D9 1.99140 0.00000 -0.00016 0.00044 0.00028 1.99168 D10 2.12100 0.00001 -0.00020 0.00063 0.00043 2.12143 D11 0.12927 0.00000 -0.00018 0.00046 0.00029 0.12956 D12 -2.17021 0.00000 -0.00017 0.00058 0.00040 -2.16981 D13 -2.12249 0.00001 -0.00023 0.00062 0.00039 -2.12210 D14 2.16897 0.00000 -0.00021 0.00045 0.00024 2.16921 D15 -0.13051 0.00000 -0.00021 0.00057 0.00036 -0.13016 D16 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00003 D17 -3.14151 0.00000 0.00005 -0.00007 -0.00003 -3.14154 D18 -3.14155 0.00000 -0.00003 0.00000 -0.00003 -3.14158 D19 0.00009 0.00000 0.00001 -0.00005 -0.00005 0.00004 D20 -0.00012 0.00000 -0.00002 0.00009 0.00007 -0.00005 D21 3.14155 0.00000 -0.00003 0.00003 -0.00001 3.14155 D22 3.14147 0.00000 0.00003 0.00006 0.00009 3.14156 D23 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 D24 -2.13006 0.00000 -0.00015 0.00048 0.00032 -2.12974 D25 -0.00045 0.00000 -0.00014 0.00038 0.00023 -0.00022 D26 2.12899 0.00001 -0.00015 0.00051 0.00036 2.12936 D27 1.01148 0.00000 -0.00019 0.00053 0.00034 1.01182 D28 3.14109 0.00000 -0.00018 0.00043 0.00025 3.14134 D29 -1.01265 0.00001 -0.00018 0.00057 0.00038 -1.01227 D30 -0.00009 0.00000 -0.00001 0.00007 0.00006 -0.00003 D31 3.14151 0.00000 -0.00004 0.00009 0.00005 3.14156 D32 3.14156 0.00000 0.00002 0.00001 0.00004 -3.14159 D33 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 D34 0.00059 -0.00001 0.00019 -0.00050 -0.00031 0.00028 D35 1.99229 0.00000 0.00016 -0.00029 -0.00013 1.99216 D36 -1.99148 0.00000 0.00014 -0.00032 -0.00018 -1.99166 D37 2.12231 0.00000 0.00019 -0.00054 -0.00035 2.12196 D38 -2.16918 0.00001 0.00017 -0.00033 -0.00016 -2.16934 D39 0.13023 0.00001 0.00015 -0.00036 -0.00021 0.13003 D40 -2.12118 0.00000 0.00019 -0.00051 -0.00032 -2.12150 D41 -0.12949 0.00001 0.00017 -0.00030 -0.00014 -0.12962 D42 2.16993 0.00001 0.00014 -0.00033 -0.00018 2.16974 D43 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00000 D44 3.14156 0.00000 0.00003 0.00000 0.00003 3.14158 D45 -3.14152 0.00000 -0.00004 -0.00003 -0.00007 -3.14159 D46 0.00004 0.00000 0.00001 -0.00006 -0.00005 0.00000 D47 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D48 -3.14154 0.00000 -0.00003 -0.00002 -0.00006 -3.14159 D49 -3.14156 0.00000 0.00003 -0.00006 -0.00003 -3.14159 D50 0.00005 0.00000 -0.00001 -0.00004 -0.00005 0.00000 D51 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 D52 -3.14156 0.00000 -0.00003 0.00002 -0.00001 -3.14157 D53 3.14158 0.00000 0.00005 -0.00002 0.00002 -3.14158 D54 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000688 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-2.663018D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4906 -DE/DX = 0.0 ! ! R2 R(1,6) 1.11 -DE/DX = 0.0 ! ! R3 R(1,15) 1.7795 -DE/DX = 0.0 ! ! R4 R(1,16) 1.1099 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4191 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3933 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4906 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3933 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1099 -DE/DX = 0.0 ! ! R10 R(4,15) 1.7795 -DE/DX = 0.0 ! ! R11 R(4,17) 1.1099 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,11) 1.4023 -DE/DX = 0.0 ! ! R14 R(8,10) 1.4023 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0885 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3959 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0894 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0894 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4464 -DE/DX = 0.0001 ! ! R20 R(15,19) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.5669 -DE/DX = 0.0 ! ! A2 A(2,1,15) 105.255 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.5809 -DE/DX = 0.0 ! ! A4 A(6,1,15) 112.263 -DE/DX = 0.0 ! ! A5 A(6,1,16) 104.0915 -DE/DX = 0.0 ! ! A6 A(15,1,16) 112.2672 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.4217 -DE/DX = 0.0 ! ! A8 A(1,2,7) 124.4423 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.136 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.4303 -DE/DX = 0.0 ! ! A11 A(2,3,8) 120.127 -DE/DX = 0.0 ! ! A12 A(4,3,8) 124.4427 -DE/DX = 0.0 ! ! A13 A(3,4,9) 111.5721 -DE/DX = 0.0 ! ! A14 A(3,4,15) 105.2524 -DE/DX = 0.0 ! ! A15 A(3,4,17) 111.5805 -DE/DX = 0.0 ! ! A16 A(9,4,15) 112.269 -DE/DX = 0.0 ! ! A17 A(9,4,17) 104.0935 -DE/DX = 0.0 ! ! A18 A(15,4,17) 112.257 -DE/DX = 0.0 ! ! A19 A(2,7,5) 120.4109 -DE/DX = 0.0 ! ! A20 A(2,7,11) 119.3986 -DE/DX = 0.0 ! ! A21 A(5,7,11) 120.1906 -DE/DX = 0.0 ! ! A22 A(3,8,10) 119.4025 -DE/DX = 0.0 ! ! A23 A(3,8,12) 120.408 -DE/DX = 0.0 ! ! A24 A(10,8,12) 120.1895 -DE/DX = 0.0 ! ! A25 A(8,10,11) 120.4685 -DE/DX = 0.0 ! ! A26 A(8,10,13) 119.5407 -DE/DX = 0.0 ! ! A27 A(11,10,13) 119.9908 -DE/DX = 0.0 ! ! A28 A(7,11,10) 120.4674 -DE/DX = 0.0 ! ! A29 A(7,11,14) 119.5416 -DE/DX = 0.0 ! ! A30 A(10,11,14) 119.991 -DE/DX = 0.0 ! ! A31 A(1,15,4) 98.6406 -DE/DX = 0.0 ! ! A32 A(1,15,18) 109.3498 -DE/DX = 0.0 ! ! A33 A(1,15,19) 109.3672 -DE/DX = 0.0 ! ! A34 A(4,15,18) 109.3522 -DE/DX = 0.0 ! ! A35 A(4,15,19) 109.36 -DE/DX = 0.0 ! ! A36 A(18,15,19) 118.8714 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -121.9865 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 58.0133 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 0.0226 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -179.9776 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 122.0449 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -57.9554 -DE/DX = 0.0 ! ! D7 D(2,1,15,4) -0.0329 -DE/DX = 0.0 ! ! D8 D(2,1,15,18) -114.1505 -DE/DX = 0.0 ! ! D9 D(2,1,15,19) 114.0989 -DE/DX = 0.0 ! ! D10 D(6,1,15,4) 121.5243 -DE/DX = 0.0 ! ! D11 D(6,1,15,18) 7.4068 -DE/DX = 0.0 ! ! D12 D(6,1,15,19) -124.3439 -DE/DX = 0.0 ! ! D13 D(16,1,15,4) -121.6096 -DE/DX = 0.0 ! ! D14 D(16,1,15,18) 124.2728 -DE/DX = 0.0 ! ! D15 D(16,1,15,19) -7.4778 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.002 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -179.9951 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -179.9977 -DE/DX = 0.0 ! ! D19 D(7,2,3,8) 0.0051 -DE/DX = 0.0 ! ! D20 D(1,2,7,5) -0.0067 -DE/DX = 0.0 ! ! D21 D(1,2,7,11) 179.9978 -DE/DX = 0.0 ! ! D22 D(3,2,7,5) 179.9931 -DE/DX = 0.0 ! ! D23 D(3,2,7,11) -0.0024 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -122.0435 -DE/DX = 0.0 ! ! D25 D(2,3,4,15) -0.0256 -DE/DX = 0.0 ! ! D26 D(2,3,4,17) 121.9824 -DE/DX = 0.0 ! ! D27 D(8,3,4,9) 57.9535 -DE/DX = 0.0 ! ! D28 D(8,3,4,15) 179.9714 -DE/DX = 0.0 ! ! D29 D(8,3,4,17) -58.0206 -DE/DX = 0.0 ! ! D30 D(2,3,8,10) -0.005 -DE/DX = 0.0 ! ! D31 D(2,3,8,12) 179.9954 -DE/DX = 0.0 ! ! D32 D(4,3,8,10) -180.0019 -DE/DX = 0.0 ! ! D33 D(4,3,8,12) -0.0014 -DE/DX = 0.0 ! ! D34 D(3,4,15,1) 0.0339 -DE/DX = 0.0 ! ! D35 D(3,4,15,18) 114.1496 -DE/DX = 0.0 ! ! D36 D(3,4,15,19) -114.1035 -DE/DX = 0.0 ! ! D37 D(9,4,15,1) 121.5993 -DE/DX = 0.0 ! ! D38 D(9,4,15,18) -124.285 -DE/DX = 0.0 ! ! D39 D(9,4,15,19) 7.4619 -DE/DX = 0.0 ! ! D40 D(17,4,15,1) -121.5348 -DE/DX = 0.0 ! ! D41 D(17,4,15,18) -7.4192 -DE/DX = 0.0 ! ! D42 D(17,4,15,19) 124.3277 -DE/DX = 0.0 ! ! D43 D(2,7,11,10) -0.0003 -DE/DX = 0.0 ! ! D44 D(2,7,11,14) 179.9979 -DE/DX = 0.0 ! ! D45 D(5,7,11,10) -179.9958 -DE/DX = 0.0 ! ! D46 D(5,7,11,14) 0.0024 -DE/DX = 0.0 ! ! D47 D(3,8,10,11) 0.0024 -DE/DX = 0.0 ! ! D48 D(3,8,10,13) -179.9968 -DE/DX = 0.0 ! ! D49 D(12,8,10,11) -179.9981 -DE/DX = 0.0 ! ! D50 D(12,8,10,13) 0.0027 -DE/DX = 0.0 ! ! D51 D(8,10,11,7) 0.0003 -DE/DX = 0.0 ! ! D52 D(8,10,11,14) -179.9979 -DE/DX = 0.0 ! ! D53 D(13,10,11,7) -180.0005 -DE/DX = 0.0 ! ! D54 D(13,10,11,14) 0.0013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823557 1.430745 0.480636 2 6 0 0.504455 0.757118 0.413248 3 6 0 0.465097 -0.653600 0.264082 4 6 0 -0.898260 -1.252336 0.196886 5 1 0 1.763753 2.500725 0.600944 6 1 0 -0.936242 2.191520 -0.319720 7 6 0 1.728347 1.418884 0.486653 8 6 0 1.650316 -1.382383 0.190563 9 1 0 -1.052682 -2.006391 0.996567 10 6 0 2.878192 -0.709195 0.265187 11 6 0 2.916857 0.678400 0.411850 12 1 0 1.625464 -2.464531 0.076230 13 1 0 3.806293 -1.276800 0.207889 14 1 0 3.875115 1.193460 0.468964 15 16 0 -2.020415 0.121412 0.339565 16 1 0 -0.941036 2.008398 1.421021 17 1 0 -1.048183 -1.821651 -0.744022 18 8 0 -2.752619 0.272779 -0.898581 19 8 0 -2.758677 0.010830 1.578519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490614 0.000000 3 C 2.460085 1.419128 0.000000 4 C 2.699076 2.460147 1.490550 0.000000 5 H 2.802411 2.158987 3.427791 4.618987 0.000000 6 H 1.109976 2.161101 3.224792 3.482595 2.869356 7 C 2.551939 1.393282 2.437320 3.757451 1.088438 8 C 3.757377 2.437222 1.393296 2.551899 3.906381 9 H 3.483186 3.225201 2.161071 1.109926 5.329439 10 C 4.281204 2.794034 2.413736 3.815921 3.414425 11 C 3.815948 2.413687 2.794135 4.281246 2.164781 12 H 4.618920 3.427720 2.158984 2.802348 4.994819 13 H 5.370354 3.883443 3.399283 4.704629 4.312326 14 H 4.704675 3.399242 3.883534 5.370387 2.486807 15 S 1.779528 2.604712 2.604633 1.779543 4.477653 16 H 1.109869 2.161193 3.225206 3.483205 2.868937 17 H 3.482574 3.224904 2.161164 1.109912 5.329057 18 O 2.639015 3.544575 3.544525 2.639066 5.254516 19 O 2.639355 3.544409 3.544282 2.639252 5.254294 6 7 8 9 10 6 H 0.000000 7 C 2.889159 0.000000 8 C 4.441110 2.817952 0.000000 9 H 4.400980 4.441468 2.888810 0.000000 10 C 4.827647 2.428973 1.402295 4.203499 0.000000 11 C 4.203701 1.402308 2.428976 4.827757 1.395860 12 H 5.328970 3.906398 1.088454 2.868689 2.164772 13 H 5.899089 3.415008 2.158630 4.976339 1.089417 14 H 4.976676 2.158644 3.414998 5.899203 2.157656 15 S 2.428051 3.969671 3.969618 2.428108 4.969084 16 H 1.750353 2.888975 4.441456 4.038707 4.827812 17 H 4.037091 4.441255 2.889342 1.750371 4.203865 18 O 2.704787 4.828197 4.828212 3.417015 5.833066 19 O 3.417600 4.827854 4.827700 2.705230 5.832459 11 12 13 14 15 11 C 0.000000 12 H 3.414433 0.000000 13 H 2.157661 2.486776 0.000000 14 H 1.089407 4.312317 2.484972 0.000000 15 S 4.969117 4.477598 5.993569 5.993606 0.000000 16 H 4.203649 5.329397 5.899267 4.976530 2.428028 17 H 4.827819 2.869581 4.976840 5.899246 2.427940 18 O 5.833071 5.254591 6.829699 6.829692 1.446389 19 O 5.832534 5.254044 6.829015 6.829124 1.446467 16 17 18 19 16 H 0.000000 17 H 4.400928 0.000000 18 O 3.416835 2.704741 0.000000 19 O 2.705347 3.417305 2.490920 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 -0.647555 -1.349540 0.000311 2 6 0 0.698683 -0.709561 0.000173 3 6 0 0.698586 0.709567 0.000261 4 6 0 -0.647586 1.349537 0.000526 5 1 0 1.908988 -2.497406 0.000022 6 1 0 -0.781167 -2.018619 0.875826 7 6 0 1.903692 -1.408981 -0.000024 8 6 0 1.903620 1.408971 0.000042 9 1 0 -0.781164 2.019396 -0.874335 10 6 0 3.112294 0.697958 -0.000157 11 6 0 3.112342 -0.697902 -0.000187 12 1 0 1.908883 2.497413 0.000033 13 1 0 4.055826 1.242546 -0.000276 14 1 0 4.055900 -1.242425 -0.000307 15 16 0 -1.807525 -0.000025 -0.000131 16 1 0 -0.781252 -2.019311 -0.874526 17 1 0 -0.781420 2.018472 0.876036 18 8 0 -2.543381 -0.000172 1.245082 19 8 0 -2.542700 0.000176 -1.245838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274716 0.6758279 0.5999789 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17793 -1.11933 -1.04471 -1.03175 -0.99814 Alpha occ. eigenvalues -- -0.91464 -0.89280 -0.79311 -0.76057 -0.72276 Alpha occ. eigenvalues -- -0.64535 -0.59843 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40653 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13874 0.14560 Alpha virt. eigenvalues -- 0.15939 0.16281 0.16476 0.16963 0.17226 Alpha virt. eigenvalues -- 0.17727 0.18793 0.19785 0.20412 0.20670 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.797094 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956979 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.957006 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.797077 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.842472 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772865 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 S 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 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169639 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169624 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.772885 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.137223 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.137202 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842476 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 S 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 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.848855 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848857 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555610 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772905 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772880 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924189 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.924164 Mulliken charges: 1 1 C -0.797094 2 C 0.043021 3 C 0.042994 4 C -0.797077 5 H 0.157528 6 H 0.227135 7 C -0.169639 8 C -0.169624 9 H 0.227115 10 C -0.137223 11 C -0.137202 12 H 0.157524 13 H 0.151145 14 H 0.151143 15 S 2.444390 16 H 0.227095 17 H 0.227120 18 O -0.924189 19 O -0.924164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.342863 2 C 0.043021 3 C 0.042994 4 C -0.342841 7 C -0.012111 8 C -0.012100 10 C 0.013923 11 C 0.013941 15 S 2.444390 18 O -0.924189 19 O -0.924164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5818 Y= -0.0003 Z= 0.0021 Tot= 5.5818 N-N= 3.409522934212D+02 E-N=-6.097468099355D+02 KE=-3.445626231800D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RPM6|ZDO|C8H8O2S1|ZW4415|12-Mar-20 18|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,-0.8235572139,1.4307445277,0.4806358697|C ,0.5044551988,0.7571180669,0.4132475034|C,0.4650968347,-0.653600024,0. 2640816196|C,-0.8982596917,-1.2523355109,0.1968856963|H,1.7637532508,2 .5007249833,0.6009443375|H,-0.9362421853,2.1915200968,-0.3197195299|C, 1.7283472999,1.4188837972,0.4866525934|C,1.6503156486,-1.3823834061,0. 1905625276|H,-1.0526816689,-2.0063909343,0.9965668928|C,2.8781923521,- 0.7091953623,0.2651866922|C,2.9168574689,0.6783995092,0.4118501914|H,1 .6254636687,-2.4645310708,0.0762299587|H,3.8062927932,-1.2768002905,0. 2078888256|H,3.8751154127,1.1934602868,0.4689644105|S,-2.0204154117,0. 1214123877,0.3395649533|H,-0.9410362062,2.0083978391,1.4210209919|H,-1 .0481830753,-1.8216507986,-0.7440220796|O,-2.7526186342,0.2727791087,- 0.8985813771|O,-2.7586770414,0.010830234,1.5785192028||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.1016452|RMSD=2.236e-009|RMSF=2.044e-005|Dipo le=2.1952036,-0.0608471,-0.00131|PG=C01 [X(C8H8O2S1)]||@ EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 15:22:55 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_Chele_OPT_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8235572139,1.4307445277,0.4806358697 C,0,0.5044551988,0.7571180669,0.4132475034 C,0,0.4650968347,-0.653600024,0.2640816196 C,0,-0.8982596917,-1.2523355109,0.1968856963 H,0,1.7637532508,2.5007249833,0.6009443375 H,0,-0.9362421853,2.1915200968,-0.3197195299 C,0,1.7283472999,1.4188837972,0.4866525934 C,0,1.6503156486,-1.3823834061,0.1905625276 H,0,-1.0526816689,-2.0063909343,0.9965668928 C,0,2.8781923521,-0.7091953623,0.2651866922 C,0,2.9168574689,0.6783995092,0.4118501914 H,0,1.6254636687,-2.4645310708,0.0762299587 H,0,3.8062927932,-1.2768002905,0.2078888256 H,0,3.8751154127,1.1934602868,0.4689644105 S,0,-2.0204154117,0.1214123877,0.3395649533 H,0,-0.9410362062,2.0083978391,1.4210209919 H,0,-1.0481830753,-1.8216507986,-0.7440220796 O,0,-2.7526186342,0.2727791087,-0.8985813771 O,0,-2.7586770414,0.010830234,1.5785192028 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4906 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.11 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.7795 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.1099 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4191 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3933 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4906 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3933 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1099 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.7795 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.1099 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.4023 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.4023 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3959 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0894 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0894 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.5669 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 105.255 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 111.5809 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 112.263 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 104.0915 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 112.2672 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.4217 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 124.4423 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 120.136 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.4303 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 120.127 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 124.4427 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 111.5721 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 105.2524 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 111.5805 calculate D2E/DX2 analytically ! ! A16 A(9,4,15) 112.269 calculate D2E/DX2 analytically ! ! A17 A(9,4,17) 104.0935 calculate D2E/DX2 analytically ! ! A18 A(15,4,17) 112.257 calculate D2E/DX2 analytically ! ! A19 A(2,7,5) 120.4109 calculate D2E/DX2 analytically ! ! A20 A(2,7,11) 119.3986 calculate D2E/DX2 analytically ! ! A21 A(5,7,11) 120.1906 calculate D2E/DX2 analytically ! ! A22 A(3,8,10) 119.4025 calculate D2E/DX2 analytically ! ! A23 A(3,8,12) 120.408 calculate D2E/DX2 analytically ! ! A24 A(10,8,12) 120.1895 calculate D2E/DX2 analytically ! ! A25 A(8,10,11) 120.4685 calculate D2E/DX2 analytically ! ! A26 A(8,10,13) 119.5407 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 119.9908 calculate D2E/DX2 analytically ! ! A28 A(7,11,10) 120.4674 calculate D2E/DX2 analytically ! ! A29 A(7,11,14) 119.5416 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 119.991 calculate D2E/DX2 analytically ! ! A31 A(1,15,4) 98.6406 calculate D2E/DX2 analytically ! ! A32 A(1,15,18) 109.3498 calculate D2E/DX2 analytically ! ! A33 A(1,15,19) 109.3672 calculate D2E/DX2 analytically ! ! A34 A(4,15,18) 109.3522 calculate D2E/DX2 analytically ! ! A35 A(4,15,19) 109.36 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 118.8714 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -121.9865 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 58.0133 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 0.0226 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -179.9776 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 122.0449 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,7) -57.9554 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,4) -0.0329 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,18) -114.1505 calculate D2E/DX2 analytically ! ! D9 D(2,1,15,19) 114.0989 calculate D2E/DX2 analytically ! ! D10 D(6,1,15,4) 121.5243 calculate D2E/DX2 analytically ! ! D11 D(6,1,15,18) 7.4068 calculate D2E/DX2 analytically ! ! D12 D(6,1,15,19) -124.3439 calculate D2E/DX2 analytically ! ! D13 D(16,1,15,4) -121.6096 calculate D2E/DX2 analytically ! ! D14 D(16,1,15,18) 124.2728 calculate D2E/DX2 analytically ! ! D15 D(16,1,15,19) -7.4778 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.002 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -179.9951 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) -179.9977 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,8) 0.0051 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,5) -0.0067 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,11) 179.9978 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,5) 179.9931 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,11) -0.0024 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) -122.0435 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,15) -0.0256 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,17) 121.9824 calculate D2E/DX2 analytically ! ! D27 D(8,3,4,9) 57.9535 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,15) 179.9714 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,17) -58.0206 calculate D2E/DX2 analytically ! ! D30 D(2,3,8,10) -0.005 calculate D2E/DX2 analytically ! ! D31 D(2,3,8,12) 179.9954 calculate D2E/DX2 analytically ! ! D32 D(4,3,8,10) 179.9981 calculate D2E/DX2 analytically ! ! D33 D(4,3,8,12) -0.0014 calculate D2E/DX2 analytically ! ! D34 D(3,4,15,1) 0.0339 calculate D2E/DX2 analytically ! ! D35 D(3,4,15,18) 114.1496 calculate D2E/DX2 analytically ! ! D36 D(3,4,15,19) -114.1035 calculate D2E/DX2 analytically ! ! D37 D(9,4,15,1) 121.5993 calculate D2E/DX2 analytically ! ! D38 D(9,4,15,18) -124.285 calculate D2E/DX2 analytically ! ! D39 D(9,4,15,19) 7.4619 calculate D2E/DX2 analytically ! ! D40 D(17,4,15,1) -121.5348 calculate D2E/DX2 analytically ! ! D41 D(17,4,15,18) -7.4192 calculate D2E/DX2 analytically ! ! D42 D(17,4,15,19) 124.3277 calculate D2E/DX2 analytically ! ! D43 D(2,7,11,10) -0.0003 calculate D2E/DX2 analytically ! ! D44 D(2,7,11,14) 179.9979 calculate D2E/DX2 analytically ! ! D45 D(5,7,11,10) -179.9958 calculate D2E/DX2 analytically ! ! D46 D(5,7,11,14) 0.0024 calculate D2E/DX2 analytically ! ! D47 D(3,8,10,11) 0.0024 calculate D2E/DX2 analytically ! ! D48 D(3,8,10,13) -179.9968 calculate D2E/DX2 analytically ! ! D49 D(12,8,10,11) -179.9981 calculate D2E/DX2 analytically ! ! D50 D(12,8,10,13) 0.0027 calculate D2E/DX2 analytically ! ! D51 D(8,10,11,7) 0.0003 calculate D2E/DX2 analytically ! ! D52 D(8,10,11,14) -179.9979 calculate D2E/DX2 analytically ! ! D53 D(13,10,11,7) 179.9995 calculate D2E/DX2 analytically ! ! D54 D(13,10,11,14) 0.0013 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 -0.823557 1.430745 0.480636 2 6 0 0.504455 0.757118 0.413248 3 6 0 0.465097 -0.653600 0.264082 4 6 0 -0.898260 -1.252336 0.196886 5 1 0 1.763753 2.500725 0.600944 6 1 0 -0.936242 2.191520 -0.319720 7 6 0 1.728347 1.418884 0.486653 8 6 0 1.650316 -1.382383 0.190563 9 1 0 -1.052682 -2.006391 0.996567 10 6 0 2.878192 -0.709195 0.265187 11 6 0 2.916857 0.678400 0.411850 12 1 0 1.625464 -2.464531 0.076230 13 1 0 3.806293 -1.276800 0.207889 14 1 0 3.875115 1.193460 0.468964 15 16 0 -2.020415 0.121412 0.339565 16 1 0 -0.941036 2.008398 1.421021 17 1 0 -1.048183 -1.821651 -0.744022 18 8 0 -2.752619 0.272779 -0.898581 19 8 0 -2.758677 0.010830 1.578519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490614 0.000000 3 C 2.460085 1.419128 0.000000 4 C 2.699076 2.460147 1.490550 0.000000 5 H 2.802411 2.158987 3.427791 4.618987 0.000000 6 H 1.109976 2.161101 3.224792 3.482595 2.869356 7 C 2.551939 1.393282 2.437320 3.757451 1.088438 8 C 3.757377 2.437222 1.393296 2.551899 3.906381 9 H 3.483186 3.225201 2.161071 1.109926 5.329439 10 C 4.281204 2.794034 2.413736 3.815921 3.414425 11 C 3.815948 2.413687 2.794135 4.281246 2.164781 12 H 4.618920 3.427720 2.158984 2.802348 4.994819 13 H 5.370354 3.883443 3.399283 4.704629 4.312326 14 H 4.704675 3.399242 3.883534 5.370387 2.486807 15 S 1.779528 2.604712 2.604633 1.779543 4.477653 16 H 1.109869 2.161193 3.225206 3.483205 2.868937 17 H 3.482574 3.224904 2.161164 1.109912 5.329057 18 O 2.639015 3.544575 3.544525 2.639066 5.254516 19 O 2.639355 3.544409 3.544282 2.639252 5.254294 6 7 8 9 10 6 H 0.000000 7 C 2.889159 0.000000 8 C 4.441110 2.817952 0.000000 9 H 4.400980 4.441468 2.888810 0.000000 10 C 4.827647 2.428973 1.402295 4.203499 0.000000 11 C 4.203701 1.402308 2.428976 4.827757 1.395860 12 H 5.328970 3.906398 1.088454 2.868689 2.164772 13 H 5.899089 3.415008 2.158630 4.976339 1.089417 14 H 4.976676 2.158644 3.414998 5.899203 2.157656 15 S 2.428051 3.969671 3.969618 2.428108 4.969084 16 H 1.750353 2.888975 4.441456 4.038707 4.827812 17 H 4.037091 4.441255 2.889342 1.750371 4.203865 18 O 2.704787 4.828197 4.828212 3.417015 5.833066 19 O 3.417600 4.827854 4.827700 2.705230 5.832459 11 12 13 14 15 11 C 0.000000 12 H 3.414433 0.000000 13 H 2.157661 2.486776 0.000000 14 H 1.089407 4.312317 2.484972 0.000000 15 S 4.969117 4.477598 5.993569 5.993606 0.000000 16 H 4.203649 5.329397 5.899267 4.976530 2.428028 17 H 4.827819 2.869581 4.976840 5.899246 2.427940 18 O 5.833071 5.254591 6.829699 6.829692 1.446389 19 O 5.832534 5.254044 6.829015 6.829124 1.446467 16 17 18 19 16 H 0.000000 17 H 4.400928 0.000000 18 O 3.416835 2.704741 0.000000 19 O 2.705347 3.417305 2.490920 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 -0.647555 -1.349540 0.000311 2 6 0 0.698683 -0.709561 0.000173 3 6 0 0.698586 0.709567 0.000261 4 6 0 -0.647586 1.349537 0.000526 5 1 0 1.908988 -2.497406 0.000022 6 1 0 -0.781167 -2.018619 0.875826 7 6 0 1.903692 -1.408981 -0.000024 8 6 0 1.903620 1.408971 0.000042 9 1 0 -0.781164 2.019396 -0.874335 10 6 0 3.112294 0.697958 -0.000157 11 6 0 3.112342 -0.697902 -0.000187 12 1 0 1.908883 2.497413 0.000033 13 1 0 4.055826 1.242546 -0.000276 14 1 0 4.055900 -1.242425 -0.000307 15 16 0 -1.807525 -0.000025 -0.000131 16 1 0 -0.781252 -2.019311 -0.874526 17 1 0 -0.781420 2.018472 0.876036 18 8 0 -2.543381 -0.000172 1.245082 19 8 0 -2.542700 0.000176 -1.245838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274716 0.6758279 0.5999789 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9522934212 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\zw4415\Year 3\computational\Zinan_Wang_EX3_P_Chele_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645167651 A.U. after 2 cycles NFock= 1 Conv=0.50D-09 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.46D-09 Max=1.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17793 -1.11933 -1.04471 -1.03175 -0.99814 Alpha occ. eigenvalues -- -0.91464 -0.89280 -0.79311 -0.76057 -0.72276 Alpha occ. eigenvalues -- -0.64535 -0.59843 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40653 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13874 0.14560 Alpha virt. eigenvalues -- 0.15939 0.16281 0.16476 0.16963 0.17226 Alpha virt. eigenvalues -- 0.17727 0.18793 0.19785 0.20412 0.20670 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.797094 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956979 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.957006 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.797077 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.842472 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772865 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 S 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 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169639 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169624 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.772885 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.137223 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.137202 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842476 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 S 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 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.848855 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848857 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555610 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772905 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772880 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924189 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.924164 Mulliken charges: 1 1 C -0.797094 2 C 0.043021 3 C 0.042994 4 C -0.797077 5 H 0.157528 6 H 0.227135 7 C -0.169639 8 C -0.169624 9 H 0.227115 10 C -0.137223 11 C -0.137202 12 H 0.157524 13 H 0.151145 14 H 0.151143 15 S 2.444390 16 H 0.227095 17 H 0.227120 18 O -0.924189 19 O -0.924164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.342863 2 C 0.043021 3 C 0.042994 4 C -0.342841 7 C -0.012111 8 C -0.012100 10 C 0.013923 11 C 0.013941 15 S 2.444390 18 O -0.924189 19 O -0.924164 APT charges: 1 1 C -1.152500 2 C 0.135100 3 C 0.135063 4 C -1.152490 5 H 0.187814 6 H 0.271825 7 C -0.190062 8 C -0.190023 9 H 0.271834 10 C -0.187380 11 C -0.187352 12 H 0.187802 13 H 0.190318 14 H 0.190317 15 S 3.461393 16 H 0.271824 17 H 0.271822 18 O -1.257628 19 O -1.257592 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.608851 2 C 0.135100 3 C 0.135063 4 C -0.608834 7 C -0.002248 8 C -0.002221 10 C 0.002938 11 C 0.002965 15 S 3.461393 18 O -1.257628 19 O -1.257592 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5818 Y= -0.0003 Z= 0.0021 Tot= 5.5818 N-N= 3.409522934212D+02 E-N=-6.097468099295D+02 KE=-3.445626232172D+01 Exact polarizability: 112.850 -0.001 89.455 -0.008 -0.002 42.433 Approx polarizability: 83.517 -0.002 79.045 -0.009 -0.001 32.957 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 --- -0.6518 -0.2807 -0.0095 0.0963 1.2710 2.5448 Low frequencies --- 51.5939 127.9183 230.4235 Diagonal vibrational polarizability: 47.8231443 41.0210880 108.7380285 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 51.5938 127.9183 230.4234 Red. masses -- 5.0466 3.8461 3.5026 Frc consts -- 0.0079 0.0371 0.1096 IR Inten -- 7.7760 0.0000 12.2122 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 4 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 5 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 6 1 -0.01 -0.14 -0.33 -0.07 -0.13 -0.23 -0.15 -0.13 -0.19 7 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 8 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 9 1 0.01 -0.14 -0.33 -0.07 0.13 0.23 0.15 -0.13 -0.19 10 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 11 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 14 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 1 0.01 0.14 -0.33 0.07 0.13 -0.23 0.15 0.13 -0.19 17 1 -0.01 0.14 -0.33 0.07 -0.13 0.23 -0.15 0.13 -0.19 18 8 0.23 0.00 0.13 0.00 -0.18 0.00 0.08 0.00 -0.01 19 8 -0.23 0.00 0.13 0.00 0.18 0.00 -0.08 0.00 -0.01 4 5 6 A A A Frequencies -- 263.4142 298.7246 299.2925 Red. masses -- 3.2572 10.8266 5.8769 Frc consts -- 0.1332 0.5692 0.3102 IR Inten -- 0.0000 13.1257 20.9349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.18 0.08 0.12 0.00 0.05 0.16 0.00 2 6 0.00 0.00 -0.03 0.17 0.01 0.00 -0.03 0.25 0.00 3 6 0.00 0.00 0.03 0.17 -0.01 0.00 0.03 0.25 0.00 4 6 0.00 0.00 0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 5 1 0.00 0.00 0.03 0.22 0.03 0.00 -0.37 0.04 0.00 6 1 -0.03 -0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 7 6 0.00 0.00 0.02 0.21 0.03 0.00 -0.16 0.04 0.00 8 6 0.00 0.00 -0.02 0.21 -0.03 0.00 0.16 0.04 0.00 9 1 -0.03 0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 10 6 0.00 0.00 -0.04 0.23 0.00 0.00 0.07 -0.16 0.00 11 6 0.00 0.00 0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 12 1 0.00 0.00 -0.03 0.21 -0.03 0.00 0.38 0.04 0.00 13 1 0.00 0.00 -0.09 0.22 0.02 0.00 0.14 -0.28 0.00 14 1 0.00 0.00 0.09 0.23 -0.02 0.00 -0.14 -0.28 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 1 0.03 0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 17 1 0.03 -0.24 0.38 0.10 -0.12 0.00 -0.10 0.13 0.00 18 8 0.00 0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 19 8 0.00 -0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 7 8 9 A A A Frequencies -- 324.9234 404.0854 450.0162 Red. masses -- 2.6818 2.5579 6.7349 Frc consts -- 0.1668 0.2461 0.8036 IR Inten -- 7.9651 14.2679 151.1809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 0.13 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 -0.18 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 4 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 0.13 0.00 5 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 6 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 9 1 0.01 0.30 0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 10 6 0.00 0.00 0.01 0.00 0.00 0.05 -0.05 0.05 0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.05 0.05 0.05 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 13 1 0.00 0.00 0.04 0.00 0.00 0.12 -0.11 0.15 0.00 14 1 0.00 0.00 0.04 0.00 0.00 0.12 0.11 0.15 0.00 15 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 1 0.01 -0.30 0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 17 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 18 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 19 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 10 11 12 A A A Frequencies -- 454.9709 495.8598 535.1860 Red. masses -- 2.3522 12.6017 6.0897 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0003 151.6348 0.4668 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.12 -0.12 0.00 0.23 0.11 0.00 2 6 0.00 0.00 0.13 0.01 -0.01 0.00 0.22 0.05 0.00 3 6 0.00 0.00 -0.13 0.01 0.01 0.00 -0.22 0.05 0.00 4 6 0.00 0.00 0.00 0.12 0.12 0.00 -0.23 0.11 0.00 5 1 0.00 0.00 0.20 -0.14 -0.15 0.00 0.04 -0.10 0.00 6 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 0.28 0.12 0.01 7 6 0.00 0.00 0.09 -0.13 -0.16 0.00 0.18 -0.10 0.00 8 6 0.00 0.00 -0.09 -0.13 0.16 0.00 -0.18 -0.10 0.00 9 1 -0.10 0.13 0.13 0.09 0.15 0.02 -0.27 0.12 0.01 10 6 0.00 0.00 0.19 -0.25 0.00 0.00 -0.20 -0.17 0.00 11 6 0.00 0.00 -0.19 -0.25 0.00 0.00 0.20 -0.17 0.00 12 1 0.00 0.00 -0.20 -0.14 0.15 0.00 -0.04 -0.10 0.00 13 1 0.00 0.00 0.56 -0.19 -0.09 0.00 -0.28 0.00 0.00 14 1 0.00 0.00 -0.56 -0.19 0.09 0.00 0.28 0.00 0.00 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 0.01 0.00 16 1 0.10 0.13 -0.13 0.09 -0.15 0.02 0.27 0.12 -0.01 17 1 0.10 -0.13 0.13 0.09 0.15 -0.02 -0.27 0.12 -0.01 18 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 0.06 0.00 19 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 0.06 0.00 13 14 15 A A A Frequencies -- 586.9509 637.9740 796.5535 Red. masses -- 6.5184 2.5557 1.1838 Frc consts -- 1.3231 0.6129 0.4426 IR Inten -- 22.9758 0.0000 43.6998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 2 6 -0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 3 6 -0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 4 6 -0.11 0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 5 1 0.01 0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 6 1 -0.16 -0.21 -0.02 -0.18 -0.22 -0.15 0.06 0.10 0.06 7 6 0.00 0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 8 6 0.00 -0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 9 1 -0.16 0.21 0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 10 6 0.20 -0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 11 6 0.20 0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 12 1 0.01 -0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 13 1 0.08 0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 14 1 0.08 -0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 15 16 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.16 -0.21 0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 17 1 -0.16 0.21 -0.02 0.18 -0.22 0.15 0.06 -0.10 0.06 18 8 -0.01 0.00 -0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 19 8 -0.01 0.00 0.09 0.00 0.01 0.00 0.01 0.00 0.01 16 17 18 A A A Frequencies -- 797.8806 824.5992 850.0253 Red. masses -- 4.5338 5.8578 6.3767 Frc consts -- 1.7006 2.3468 2.7146 IR Inten -- 38.4429 11.9817 198.6448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.32 0.00 0.13 0.14 0.00 -0.24 0.30 0.00 2 6 -0.01 0.01 0.00 0.09 -0.05 0.00 0.00 -0.02 0.00 3 6 -0.01 -0.01 0.00 -0.09 -0.05 0.00 0.00 -0.02 0.00 4 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 0.24 0.30 0.00 5 1 -0.04 0.06 0.01 0.15 -0.22 0.00 0.10 -0.01 0.00 6 1 -0.26 0.32 0.02 0.20 0.13 0.02 -0.25 0.27 0.03 7 6 -0.03 0.06 0.00 -0.05 -0.24 0.00 0.05 -0.01 0.00 8 6 -0.03 -0.06 0.00 0.05 -0.24 0.00 -0.05 -0.01 0.00 9 1 -0.26 -0.32 -0.02 -0.20 0.13 0.02 0.25 0.27 0.03 10 6 0.03 -0.01 0.00 0.28 0.17 0.00 -0.08 -0.01 0.00 11 6 0.03 0.01 0.00 -0.28 0.17 0.00 0.08 -0.01 0.00 12 1 -0.04 -0.06 0.01 -0.15 -0.22 0.00 -0.10 -0.01 0.00 13 1 -0.01 0.06 0.01 0.30 0.08 0.00 -0.13 0.09 0.00 14 1 -0.01 -0.06 0.01 -0.30 0.08 0.00 0.13 0.09 0.00 15 16 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 16 1 -0.26 0.32 -0.02 0.20 0.13 -0.02 -0.25 0.27 -0.03 17 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 0.25 0.27 -0.03 18 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 19 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 874.6387 885.0621 900.1919 Red. masses -- 1.4869 2.9397 1.8409 Frc consts -- 0.6702 1.3568 0.8789 IR Inten -- 0.0003 11.8421 61.7317 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.17 0.08 0.00 0.00 0.00 0.15 2 6 0.00 0.00 -0.06 -0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 0.06 -0.03 -0.11 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 -0.12 0.17 -0.08 0.00 0.00 0.00 0.15 5 1 0.00 0.00 0.42 -0.26 0.16 0.00 0.00 0.00 0.07 6 1 0.07 -0.32 -0.16 0.37 0.08 0.03 0.06 -0.39 -0.18 7 6 0.00 0.00 -0.06 -0.08 0.17 0.00 0.00 0.00 -0.02 8 6 0.00 0.00 0.06 -0.08 -0.17 0.00 0.00 0.00 -0.02 9 1 0.07 0.32 0.16 0.37 -0.08 -0.03 -0.06 -0.39 -0.18 10 6 0.00 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 0.05 11 6 0.00 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 0.05 12 1 0.00 0.00 -0.42 -0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.00 0.00 -0.18 -0.13 0.10 0.00 0.00 0.00 -0.29 14 1 0.00 0.00 0.18 -0.13 -0.10 0.00 0.00 0.00 -0.29 15 16 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 16 1 -0.07 0.32 -0.16 0.37 0.08 -0.03 -0.06 0.39 -0.18 17 1 -0.06 -0.32 0.16 0.37 -0.08 0.03 0.06 0.39 -0.18 18 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 22 23 24 A A A Frequencies -- 913.2479 956.5056 983.6277 Red. masses -- 1.4434 1.4837 1.6451 Frc consts -- 0.7093 0.7998 0.9378 IR Inten -- 0.0000 1.9698 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 0.01 3 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 -0.01 4 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 0.32 6 1 -0.16 0.21 0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 7 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 8 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 0.08 9 1 -0.16 -0.21 -0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 10 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 -0.15 11 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 0.15 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 -0.32 13 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 0.60 14 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.16 -0.21 0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 17 1 0.16 0.21 -0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 18 8 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1028.4478 1036.0415 1052.3751 Red. masses -- 15.5929 1.2137 1.1909 Frc consts -- 9.7172 0.7675 0.7771 IR Inten -- 438.1026 93.1321 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 2 6 0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 3 6 0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 4 6 0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 5 1 0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 6 1 -0.11 -0.07 -0.05 -0.48 0.00 -0.05 -0.49 0.02 -0.04 7 6 -0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 8 6 -0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 9 1 -0.12 0.07 0.05 0.48 0.00 -0.05 -0.49 -0.02 0.04 10 6 0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 13 1 -0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 14 1 -0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 15 16 0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 16 1 -0.12 -0.07 0.05 0.48 0.00 -0.05 0.49 -0.02 -0.04 17 1 -0.11 0.07 -0.05 -0.48 0.00 -0.05 0.49 0.02 0.04 18 8 -0.32 0.00 0.50 -0.02 0.00 0.03 0.00 0.00 0.00 19 8 -0.32 0.00 -0.50 0.02 0.00 0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1076.1352 1136.9386 1146.4398 Red. masses -- 3.4517 1.4860 1.5248 Frc consts -- 2.3551 1.1318 1.1807 IR Inten -- 77.1418 16.5041 7.7282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 2 6 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 3 6 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 4 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 5 1 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 6 1 0.00 -0.03 -0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 7 6 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 8 6 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 9 1 0.00 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 10 6 -0.06 0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 11 6 -0.06 -0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 12 1 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 13 1 0.23 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 14 1 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 15 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 16 1 0.00 -0.03 0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 17 1 0.00 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 18 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1185.7478 1204.2265 1209.1017 Red. masses -- 6.3983 1.1306 1.1625 Frc consts -- 5.3003 0.9660 1.0013 IR Inten -- 627.7478 130.4924 30.1035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.04 -0.06 0.00 -0.05 0.06 0.00 2 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 3 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 4 6 0.00 0.00 -0.07 -0.04 -0.06 0.00 -0.05 -0.06 0.00 5 1 0.00 0.00 0.01 -0.24 0.01 0.00 0.11 -0.01 0.00 6 1 -0.33 0.26 0.09 -0.18 0.34 0.26 0.19 -0.35 -0.27 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 9 1 0.33 0.26 0.09 0.18 0.34 0.26 0.19 0.34 0.27 10 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 12 1 0.00 0.00 0.01 0.24 0.01 0.00 0.11 0.01 0.00 13 1 0.00 0.00 0.00 0.02 -0.02 0.00 -0.07 0.16 0.00 14 1 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.07 -0.16 0.00 15 16 0.00 0.00 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.33 -0.26 0.09 -0.18 0.34 -0.26 0.19 -0.34 0.27 17 1 -0.33 -0.26 0.09 0.18 0.34 -0.26 0.19 0.35 -0.27 18 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1219.2212 1232.3916 1246.4678 Red. masses -- 1.1972 1.2282 1.3706 Frc consts -- 1.0485 1.0991 1.2546 IR Inten -- 55.9897 119.5338 291.4694 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 -0.04 -0.03 0.00 -0.08 0.00 0.00 2 6 0.07 0.03 0.00 -0.02 0.03 0.00 -0.03 -0.03 0.00 3 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 -0.03 0.03 0.00 4 6 -0.04 0.00 0.00 -0.04 0.03 0.00 -0.08 0.00 0.00 5 1 -0.05 0.00 0.00 0.31 -0.02 0.00 -0.05 -0.04 0.00 6 1 -0.40 -0.15 -0.18 0.14 0.16 0.17 0.39 0.09 0.15 7 6 0.03 0.00 0.00 0.05 -0.02 0.00 -0.05 -0.04 0.00 8 6 -0.03 0.00 0.00 0.05 0.02 0.00 -0.05 0.04 0.00 9 1 0.39 -0.15 -0.18 0.14 -0.16 -0.16 0.39 -0.09 -0.15 10 6 0.02 0.01 0.00 -0.02 0.05 0.00 0.06 -0.02 0.00 11 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 0.06 0.02 0.00 12 1 0.05 0.00 0.00 0.31 0.02 0.00 -0.05 0.04 0.00 13 1 0.15 -0.22 0.00 -0.25 0.44 0.00 0.21 -0.27 0.00 14 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 0.21 0.27 0.00 15 16 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 16 1 -0.39 -0.14 0.18 0.14 0.16 -0.17 0.39 0.09 -0.15 17 1 0.39 -0.15 0.18 0.14 -0.16 0.16 0.39 -0.09 0.15 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 37 38 39 A A A Frequencies -- 1256.0649 1288.5999 1374.2192 Red. masses -- 1.9397 1.5764 3.9689 Frc consts -- 1.8031 1.5423 4.4160 IR Inten -- 51.9410 0.2337 58.2195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 2 6 0.06 0.14 0.00 0.07 0.00 0.00 0.22 0.00 0.00 3 6 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 4 6 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 5 1 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 6 1 -0.03 0.11 0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 7 6 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 8 6 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 9 1 0.03 0.11 0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 10 6 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 11 6 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 12 1 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 13 1 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 14 1 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 15 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.03 0.11 -0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 17 1 0.03 0.11 -0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 18 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 19 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 40 41 42 A A A Frequencies -- 1498.3828 1519.2450 1641.9093 Red. masses -- 5.1519 5.5907 10.3509 Frc consts -- 6.8150 7.6028 16.4410 IR Inten -- 6.2192 78.3467 0.7239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 2 6 0.21 -0.07 0.00 0.22 0.29 0.00 0.21 -0.34 0.00 3 6 -0.21 -0.07 0.00 0.22 -0.29 0.00 0.21 0.34 0.00 4 6 0.08 -0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 5 1 -0.01 0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 6 1 0.05 -0.03 -0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 7 6 0.07 0.19 0.00 -0.23 0.01 0.00 -0.07 0.21 0.00 8 6 -0.07 0.19 0.00 -0.23 -0.01 0.00 -0.08 -0.21 0.00 9 1 -0.05 -0.03 -0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 10 6 0.25 -0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 11 6 -0.25 -0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 12 1 0.01 0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 13 1 -0.17 0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 14 1 0.17 0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.05 -0.03 0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 17 1 -0.05 -0.03 0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 18 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 43 44 45 A A A Frequencies -- 1659.8563 2657.8964 2659.2000 Red. masses -- 11.3499 1.0841 1.0854 Frc consts -- 18.4239 4.5121 4.5219 IR Inten -- 2.6534 0.0226 326.2204 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 2 6 -0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.39 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 5 1 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 0.02 0.03 -0.07 -0.32 0.38 -0.07 -0.32 0.37 7 6 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 0.02 0.03 -0.07 0.32 -0.37 0.07 -0.32 0.38 10 6 0.22 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.22 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.02 -0.03 0.07 0.32 0.38 0.07 0.32 0.37 17 1 0.03 0.02 -0.03 0.07 -0.32 -0.37 -0.07 0.32 0.38 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 46 47 48 A A A Frequencies -- 2740.1007 2745.4561 2747.2059 Red. masses -- 1.0499 1.0532 1.0691 Frc consts -- 4.6442 4.6770 4.7538 IR Inten -- 265.8493 24.0765 4.6375 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 5 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 6 1 -0.06 -0.29 0.39 0.06 0.29 -0.38 -0.01 -0.05 0.06 7 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 9 1 0.06 -0.29 0.39 0.06 -0.29 0.38 0.01 -0.05 0.07 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 12 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 13 1 -0.06 -0.03 0.00 0.01 0.01 0.00 0.55 0.32 0.00 14 1 0.06 -0.03 0.00 0.02 -0.01 0.00 -0.55 0.32 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 -0.29 -0.39 0.06 0.29 0.38 -0.01 -0.05 -0.06 17 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.07 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 -- 2753.8138 2758.2497 2767.5284 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7809 4.8062 4.8660 IR Inten -- 88.4212 331.3614 82.0061 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 0.46 0.00 0.00 0.63 0.00 0.00 0.50 0.00 6 1 0.01 0.05 -0.06 0.01 0.04 -0.05 0.01 0.06 -0.08 7 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 8 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 9 1 0.01 -0.05 0.06 -0.01 0.04 -0.05 0.01 -0.06 0.08 10 6 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 0.00 11 6 -0.04 0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 12 1 0.00 -0.46 0.00 0.00 0.63 0.00 0.00 -0.50 0.00 13 1 0.45 0.26 0.00 0.26 0.15 0.00 -0.41 -0.24 0.00 14 1 0.45 -0.26 0.00 -0.25 0.15 0.00 -0.41 0.24 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.05 0.06 0.01 0.04 0.05 0.01 0.06 0.08 17 1 0.01 -0.05 -0.06 -0.01 0.04 0.05 0.01 -0.06 -0.08 18 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 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 16 and mass 31.97207 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 -- 714.050032670.415483008.00798 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 0.00001 Z 0.00001 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52747 0.67583 0.59998 Zero-point vibrational energy 357593.3 (Joules/Mol) 85.46685 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.23 184.05 331.53 378.99 429.80 (Kelvin) 430.61 467.49 581.39 647.47 654.60 713.43 770.01 844.49 917.90 1146.06 1147.97 1186.41 1223.00 1258.41 1273.41 1295.17 1313.96 1376.20 1415.22 1479.71 1490.63 1514.13 1548.32 1635.80 1649.47 1706.02 1732.61 1739.63 1754.19 1773.13 1793.39 1807.19 1854.01 1977.19 2155.84 2185.85 2362.34 2388.16 3824.12 3825.99 3942.39 3950.09 3952.61 3962.12 3968.50 3981.85 Zero-point correction= 0.136200 (Hartree/Particle) Thermal correction to Energy= 0.145232 Thermal correction to Enthalpy= 0.146176 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034555 Sum of electronic and thermal Energies= 0.043587 Sum of electronic and thermal Enthalpies= 0.044531 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.728 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.357 30.035 22.334 Vibration 1 0.596 1.977 4.755 Vibration 2 0.611 1.925 2.977 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.461 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176854D-46 -46.752384 -107.651343 Total V=0 0.785551D+16 15.895174 36.599991 Vib (Bot) 0.240969D-60 -60.618038 -139.578191 Vib (Bot) 1 0.400611D+01 0.602723 1.387821 Vib (Bot) 2 0.159454D+01 0.202636 0.466586 Vib (Bot) 3 0.854609D+00 -0.068233 -0.157111 Vib (Bot) 4 0.736118D+00 -0.133053 -0.306365 Vib (Bot) 5 0.637085D+00 -0.195802 -0.450852 Vib (Bot) 6 0.635674D+00 -0.196766 -0.453069 Vib (Bot) 7 0.576832D+00 -0.238950 -0.550204 Vib (Bot) 8 0.439763D+00 -0.356781 -0.821519 Vib (Bot) 9 0.381064D+00 -0.419002 -0.964787 Vib (Bot) 10 0.375395D+00 -0.425512 -0.979777 Vib (Bot) 11 0.332667D+00 -0.477991 -1.100614 Vib (Bot) 12 0.297383D+00 -0.526684 -1.212734 Vib (Bot) 13 0.257807D+00 -0.588705 -1.355544 Vib (V=0) 0.107034D+03 2.029520 4.673143 Vib (V=0) 1 0.453719D+01 0.656787 1.512308 Vib (V=0) 2 0.217110D+01 0.336679 0.775232 Vib (V=0) 3 0.149013D+01 0.173224 0.398863 Vib (V=0) 4 0.138987D+01 0.142974 0.329211 Vib (V=0) 5 0.130986D+01 0.117226 0.269922 Vib (V=0) 6 0.130875D+01 0.116858 0.269075 Vib (V=0) 7 0.126337D+01 0.101531 0.233784 Vib (V=0) 8 0.116588D+01 0.066653 0.153473 Vib (V=0) 9 0.112866D+01 0.052562 0.121029 Vib (V=0) 10 0.112524D+01 0.051244 0.117994 Vib (V=0) 11 0.110056D+01 0.041612 0.095815 Vib (V=0) 12 0.108175D+01 0.034128 0.078583 Vib (V=0) 13 0.106255D+01 0.026350 0.060673 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857313D+06 5.933140 13.661559 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025411 -0.000021043 -0.000025528 2 6 -0.000019531 0.000047248 0.000009296 3 6 0.000058159 -0.000036374 -0.000005658 4 6 -0.000004090 0.000026616 0.000023413 5 1 -0.000001305 -0.000008687 0.000003120 6 1 -0.000001575 -0.000012408 0.000013684 7 6 -0.000026748 -0.000020076 -0.000006568 8 6 -0.000040891 0.000000505 -0.000003028 9 1 -0.000003606 0.000000042 -0.000000073 10 6 -0.000000093 0.000035061 0.000004659 11 6 -0.000012278 -0.000031556 -0.000006150 12 1 0.000000724 0.000014168 0.000000094 13 1 -0.000000148 -0.000000237 0.000001079 14 1 0.000002804 0.000002549 0.000001520 15 16 0.000026400 -0.000010940 0.000040771 16 1 0.000006257 0.000008786 0.000020281 17 1 0.000010968 -0.000007915 -0.000006922 18 8 -0.000039771 0.000004731 -0.000037754 19 8 0.000019312 0.000009531 -0.000026237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058159 RMS 0.000020439 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052947 RMS 0.000011188 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07697 0.07738 Eigenvalues --- 0.08941 0.09143 0.10737 0.10892 0.10960 Eigenvalues --- 0.10967 0.14916 0.15377 0.15466 0.16229 Eigenvalues --- 0.16736 0.21591 0.22423 0.24281 0.25033 Eigenvalues --- 0.25135 0.26292 0.26405 0.27465 0.28071 Eigenvalues --- 0.28308 0.28531 0.36956 0.39096 0.46348 Eigenvalues --- 0.46741 0.51640 0.52345 0.53731 0.54452 Eigenvalues --- 0.68752 Angle between quadratic step and forces= 78.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034650 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81685 -0.00004 0.00000 -0.00011 -0.00011 2.81674 R2 2.09755 -0.00002 0.00000 -0.00008 -0.00008 2.09747 R3 3.36282 -0.00001 0.00000 -0.00004 -0.00004 3.36278 R4 2.09735 0.00002 0.00000 0.00012 0.00012 2.09747 R5 2.68176 0.00001 0.00000 0.00011 0.00011 2.68187 R6 2.63292 -0.00004 0.00000 -0.00012 -0.00012 2.63280 R7 2.81673 -0.00001 0.00000 0.00001 0.00001 2.81674 R8 2.63295 -0.00005 0.00000 -0.00015 -0.00015 2.63280 R9 2.09746 0.00000 0.00000 0.00001 0.00001 2.09747 R10 3.36285 -0.00001 0.00000 -0.00007 -0.00007 3.36278 R11 2.09743 0.00001 0.00000 0.00004 0.00004 2.09747 R12 2.05685 -0.00001 0.00000 -0.00002 -0.00002 2.05683 R13 2.64998 -0.00001 0.00000 0.00006 0.00006 2.65004 R14 2.64995 0.00000 0.00000 0.00008 0.00008 2.65004 R15 2.05688 -0.00001 0.00000 -0.00005 -0.00005 2.05683 R16 2.63779 -0.00003 0.00000 -0.00013 -0.00013 2.63767 R17 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R18 2.05868 0.00000 0.00000 0.00002 0.00002 2.05870 R19 2.73328 0.00005 0.00000 0.00010 0.00010 2.73338 R20 2.73343 -0.00003 0.00000 -0.00005 -0.00005 2.73338 A1 1.94721 0.00000 0.00000 0.00011 0.00011 1.94732 A2 1.83705 0.00000 0.00000 0.00003 0.00003 1.83707 A3 1.94745 -0.00001 0.00000 -0.00013 -0.00013 1.94732 A4 1.95936 0.00000 0.00000 0.00004 0.00004 1.95940 A5 1.81674 0.00000 0.00000 -0.00001 -0.00001 1.81673 A6 1.95943 0.00000 0.00000 -0.00004 -0.00004 1.95940 A7 2.01449 0.00001 0.00000 0.00004 0.00004 2.01453 A8 2.17193 0.00000 0.00000 0.00004 0.00004 2.17197 A9 2.09677 -0.00001 0.00000 -0.00008 -0.00008 2.09669 A10 2.01464 -0.00002 0.00000 -0.00011 -0.00011 2.01453 A11 2.09661 0.00001 0.00000 0.00008 0.00008 2.09669 A12 2.17193 0.00000 0.00000 0.00003 0.00003 2.17197 A13 1.94730 0.00000 0.00000 0.00002 0.00002 1.94732 A14 1.83700 0.00001 0.00000 0.00007 0.00007 1.83707 A15 1.94745 -0.00001 0.00000 -0.00013 -0.00013 1.94732 A16 1.95946 0.00000 0.00000 -0.00007 -0.00007 1.95940 A17 1.81678 0.00000 0.00000 -0.00004 -0.00004 1.81673 A18 1.95925 0.00000 0.00000 0.00014 0.00014 1.95940 A19 2.10157 0.00000 0.00000 0.00002 0.00002 2.10158 A20 2.08390 0.00000 0.00000 0.00003 0.00003 2.08393 A21 2.09772 0.00000 0.00000 -0.00005 -0.00005 2.09768 A22 2.08397 -0.00001 0.00000 -0.00004 -0.00004 2.08393 A23 2.10152 0.00000 0.00000 0.00007 0.00007 2.10158 A24 2.09770 0.00000 0.00000 -0.00003 -0.00003 2.09768 A25 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A26 2.08638 0.00000 0.00000 -0.00004 -0.00004 2.08634 A27 2.09423 0.00000 0.00000 0.00004 0.00004 2.09428 A28 2.10255 0.00000 0.00000 0.00002 0.00002 2.10257 A29 2.08639 0.00000 0.00000 -0.00006 -0.00006 2.08634 A30 2.09424 0.00000 0.00000 0.00004 0.00004 2.09428 A31 1.72160 -0.00001 0.00000 -0.00002 -0.00003 1.72158 A32 1.90851 0.00001 0.00000 0.00016 0.00016 1.90867 A33 1.90882 -0.00001 0.00000 -0.00015 -0.00015 1.90867 A34 1.90856 0.00001 0.00000 0.00012 0.00012 1.90867 A35 1.90869 0.00000 0.00000 -0.00002 -0.00002 1.90867 A36 2.07470 -0.00001 0.00000 -0.00007 -0.00007 2.07463 D1 -2.12907 0.00000 0.00000 -0.00052 -0.00052 -2.12959 D2 1.01252 0.00000 0.00000 -0.00052 -0.00052 1.01201 D3 0.00040 0.00000 0.00000 -0.00040 -0.00040 0.00000 D4 -3.14120 0.00000 0.00000 -0.00039 -0.00039 3.14159 D5 2.13008 0.00000 0.00000 -0.00050 -0.00050 2.12959 D6 -1.01151 0.00000 0.00000 -0.00049 -0.00049 -1.01201 D7 -0.00057 0.00001 0.00000 0.00058 0.00058 0.00000 D8 -1.99230 -0.00001 0.00000 0.00041 0.00041 -1.99189 D9 1.99140 0.00000 0.00000 0.00049 0.00049 1.99189 D10 2.12100 0.00001 0.00000 0.00075 0.00075 2.12175 D11 0.12927 0.00000 0.00000 0.00058 0.00058 0.12985 D12 -2.17021 0.00000 0.00000 0.00067 0.00067 -2.16954 D13 -2.12249 0.00001 0.00000 0.00074 0.00074 -2.12175 D14 2.16897 0.00000 0.00000 0.00057 0.00057 2.16954 D15 -0.13051 0.00000 0.00000 0.00066 0.00066 -0.12985 D16 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D17 -3.14151 0.00000 0.00000 -0.00009 -0.00009 -3.14159 D18 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D19 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D20 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D21 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D22 3.14147 0.00000 0.00000 0.00012 0.00012 -3.14159 D23 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D24 -2.13006 0.00000 0.00000 0.00047 0.00047 -2.12959 D25 -0.00045 0.00000 0.00000 0.00045 0.00045 0.00000 D26 2.12899 0.00001 0.00000 0.00059 0.00059 2.12959 D27 1.01148 0.00000 0.00000 0.00053 0.00053 1.01201 D28 3.14109 0.00000 0.00000 0.00050 0.00050 -3.14159 D29 -1.01265 0.00001 0.00000 0.00065 0.00065 -1.01201 D30 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D31 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D32 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D33 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D34 0.00059 -0.00001 0.00000 -0.00059 -0.00059 0.00000 D35 1.99229 0.00000 0.00000 -0.00039 -0.00039 1.99189 D36 -1.99148 0.00000 0.00000 -0.00041 -0.00041 -1.99189 D37 2.12231 0.00000 0.00000 -0.00056 -0.00056 2.12175 D38 -2.16918 0.00001 0.00000 -0.00036 -0.00036 -2.16954 D39 0.13023 0.00001 0.00000 -0.00038 -0.00038 0.12985 D40 -2.12118 0.00000 0.00000 -0.00056 -0.00056 -2.12175 D41 -0.12949 0.00001 0.00000 -0.00036 -0.00036 -0.12985 D42 2.16993 0.00001 0.00000 -0.00038 -0.00038 2.16954 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14159 D45 -3.14152 0.00000 0.00000 -0.00007 -0.00007 3.14159 D46 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D47 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D48 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D49 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D50 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D51 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D52 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14159 D53 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D54 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001258 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-3.394738D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4906 -DE/DX = 0.0 ! ! R2 R(1,6) 1.11 -DE/DX = 0.0 ! ! R3 R(1,15) 1.7795 -DE/DX = 0.0 ! ! R4 R(1,16) 1.1099 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4191 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3933 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4906 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3933 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1099 -DE/DX = 0.0 ! ! R10 R(4,15) 1.7795 -DE/DX = 0.0 ! ! R11 R(4,17) 1.1099 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,11) 1.4023 -DE/DX = 0.0 ! ! R14 R(8,10) 1.4023 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0885 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3959 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0894 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0894 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4464 -DE/DX = 0.0001 ! ! R20 R(15,19) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.5669 -DE/DX = 0.0 ! ! A2 A(2,1,15) 105.255 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.5809 -DE/DX = 0.0 ! ! A4 A(6,1,15) 112.263 -DE/DX = 0.0 ! ! A5 A(6,1,16) 104.0915 -DE/DX = 0.0 ! ! A6 A(15,1,16) 112.2672 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.4217 -DE/DX = 0.0 ! ! A8 A(1,2,7) 124.4423 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.136 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.4303 -DE/DX = 0.0 ! ! A11 A(2,3,8) 120.127 -DE/DX = 0.0 ! ! A12 A(4,3,8) 124.4427 -DE/DX = 0.0 ! ! A13 A(3,4,9) 111.5721 -DE/DX = 0.0 ! ! A14 A(3,4,15) 105.2524 -DE/DX = 0.0 ! ! A15 A(3,4,17) 111.5805 -DE/DX = 0.0 ! ! A16 A(9,4,15) 112.269 -DE/DX = 0.0 ! ! A17 A(9,4,17) 104.0935 -DE/DX = 0.0 ! ! A18 A(15,4,17) 112.257 -DE/DX = 0.0 ! ! A19 A(2,7,5) 120.4109 -DE/DX = 0.0 ! ! A20 A(2,7,11) 119.3986 -DE/DX = 0.0 ! ! A21 A(5,7,11) 120.1906 -DE/DX = 0.0 ! ! A22 A(3,8,10) 119.4025 -DE/DX = 0.0 ! ! A23 A(3,8,12) 120.408 -DE/DX = 0.0 ! ! A24 A(10,8,12) 120.1895 -DE/DX = 0.0 ! ! A25 A(8,10,11) 120.4685 -DE/DX = 0.0 ! ! A26 A(8,10,13) 119.5407 -DE/DX = 0.0 ! ! A27 A(11,10,13) 119.9908 -DE/DX = 0.0 ! ! A28 A(7,11,10) 120.4674 -DE/DX = 0.0 ! ! A29 A(7,11,14) 119.5416 -DE/DX = 0.0 ! ! A30 A(10,11,14) 119.991 -DE/DX = 0.0 ! ! A31 A(1,15,4) 98.6406 -DE/DX = 0.0 ! ! A32 A(1,15,18) 109.3498 -DE/DX = 0.0 ! ! A33 A(1,15,19) 109.3672 -DE/DX = 0.0 ! ! A34 A(4,15,18) 109.3522 -DE/DX = 0.0 ! ! A35 A(4,15,19) 109.36 -DE/DX = 0.0 ! ! A36 A(18,15,19) 118.8714 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -121.9865 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 58.0133 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 0.0226 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 180.0224 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 122.0449 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -57.9554 -DE/DX = 0.0 ! ! D7 D(2,1,15,4) -0.0329 -DE/DX = 0.0 ! ! D8 D(2,1,15,18) -114.1505 -DE/DX = 0.0 ! ! D9 D(2,1,15,19) 114.0989 -DE/DX = 0.0 ! ! D10 D(6,1,15,4) 121.5243 -DE/DX = 0.0 ! ! D11 D(6,1,15,18) 7.4068 -DE/DX = 0.0 ! ! D12 D(6,1,15,19) -124.3439 -DE/DX = 0.0 ! ! D13 D(16,1,15,4) -121.6096 -DE/DX = 0.0 ! ! D14 D(16,1,15,18) 124.2728 -DE/DX = 0.0 ! ! D15 D(16,1,15,19) -7.4778 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.002 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -179.9951 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -179.9977 -DE/DX = 0.0 ! ! D19 D(7,2,3,8) 0.0051 -DE/DX = 0.0 ! ! D20 D(1,2,7,5) -0.0067 -DE/DX = 0.0 ! ! D21 D(1,2,7,11) 179.9978 -DE/DX = 0.0 ! ! D22 D(3,2,7,5) -180.0069 -DE/DX = 0.0 ! ! D23 D(3,2,7,11) -0.0024 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -122.0435 -DE/DX = 0.0 ! ! D25 D(2,3,4,15) -0.0256 -DE/DX = 0.0 ! ! D26 D(2,3,4,17) 121.9824 -DE/DX = 0.0 ! ! D27 D(8,3,4,9) 57.9535 -DE/DX = 0.0 ! ! D28 D(8,3,4,15) -180.0286 -DE/DX = 0.0 ! ! D29 D(8,3,4,17) -58.0206 -DE/DX = 0.0 ! ! D30 D(2,3,8,10) -0.005 -DE/DX = 0.0 ! ! D31 D(2,3,8,12) 179.9954 -DE/DX = 0.0 ! ! D32 D(4,3,8,10) -180.0019 -DE/DX = 0.0 ! ! D33 D(4,3,8,12) -0.0014 -DE/DX = 0.0 ! ! D34 D(3,4,15,1) 0.0339 -DE/DX = 0.0 ! ! D35 D(3,4,15,18) 114.1496 -DE/DX = 0.0 ! ! D36 D(3,4,15,19) -114.1035 -DE/DX = 0.0 ! ! D37 D(9,4,15,1) 121.5993 -DE/DX = 0.0 ! ! D38 D(9,4,15,18) -124.285 -DE/DX = 0.0 ! ! D39 D(9,4,15,19) 7.4619 -DE/DX = 0.0 ! ! D40 D(17,4,15,1) -121.5348 -DE/DX = 0.0 ! ! D41 D(17,4,15,18) -7.4192 -DE/DX = 0.0 ! ! D42 D(17,4,15,19) 124.3277 -DE/DX = 0.0 ! ! D43 D(2,7,11,10) -0.0003 -DE/DX = 0.0 ! ! D44 D(2,7,11,14) -180.0021 -DE/DX = 0.0 ! ! D45 D(5,7,11,10) 180.0042 -DE/DX = 0.0 ! ! D46 D(5,7,11,14) 0.0024 -DE/DX = 0.0 ! ! D47 D(3,8,10,11) 0.0024 -DE/DX = 0.0 ! ! D48 D(3,8,10,13) 180.0032 -DE/DX = 0.0 ! ! D49 D(12,8,10,11) 180.0019 -DE/DX = 0.0 ! ! D50 D(12,8,10,13) 0.0027 -DE/DX = 0.0 ! ! D51 D(8,10,11,7) 0.0003 -DE/DX = 0.0 ! ! D52 D(8,10,11,14) 180.0021 -DE/DX = 0.0 ! ! D53 D(13,10,11,7) -180.0005 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 15:23:00 2018.