Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6412. 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 22-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_OPT_PM6.c hk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.14015 -0.54747 -1.58438 C -0.45919 0.60199 -1.1825 C -2.00505 0.87548 0.65429 C -2.68609 -0.27345 0.25218 C -2.2534 -0.98522 -0.86701 H -0.79925 -1.10823 -2.46669 H 0.4189 0.9464 -1.74782 H -3.56411 -0.6186 0.81735 H -2.79033 -1.89105 -1.18371 C -0.89103 1.3131 -0.0631 C 0.28962 1.34601 0.92512 H 1.1503 1.75568 0.43901 H 0.5061 0.35156 1.25541 C -2.48167 1.66094 1.8902 H -3.54936 1.62111 1.9482 H -2.16671 2.68025 1.80829 S -1.78039 0.9394 3.35853 O -0.05364 2.15811 2.05099 O -2.53645 1.57225 4.70641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,5) 1.3948 estimate D2E/DX2 ! ! R3 R(1,6) 1.0996 estimate D2E/DX2 ! ! R4 R(2,7) 1.0997 estimate D2E/DX2 ! ! R5 R(2,10) 1.3947 estimate D2E/DX2 ! ! R6 R(3,4) 1.3948 estimate D2E/DX2 ! ! R7 R(3,10) 1.3954 estimate D2E/DX2 ! ! R8 R(3,14) 1.54 estimate D2E/DX2 ! ! R9 R(4,5) 1.3951 estimate D2E/DX2 ! ! R10 R(4,8) 1.0998 estimate D2E/DX2 ! ! R11 R(5,9) 1.0996 estimate D2E/DX2 ! ! R12 R(10,11) 1.54 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(11,18) 1.43 estimate D2E/DX2 ! ! R16 R(14,15) 1.07 estimate D2E/DX2 ! ! R17 R(14,16) 1.07 estimate D2E/DX2 ! ! R18 R(14,17) 1.78 estimate D2E/DX2 ! ! R19 R(17,18) 2.4853 estimate D2E/DX2 ! ! R20 R(17,19) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,7) 119.9808 estimate D2E/DX2 ! ! A5 A(1,2,10) 120.0086 estimate D2E/DX2 ! ! A6 A(7,2,10) 120.0106 estimate D2E/DX2 ! ! A7 A(4,3,10) 119.994 estimate D2E/DX2 ! ! A8 A(4,3,14) 120.0249 estimate D2E/DX2 ! ! A9 A(10,3,14) 119.9811 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0047 estimate D2E/DX2 ! ! A11 A(3,4,8) 120.0113 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.984 estimate D2E/DX2 ! ! A13 A(1,5,4) 120.0 estimate D2E/DX2 ! ! A14 A(1,5,9) 120.008 estimate D2E/DX2 ! ! A15 A(4,5,9) 119.992 estimate D2E/DX2 ! ! A16 A(2,10,3) 119.9942 estimate D2E/DX2 ! ! A17 A(2,10,11) 106.7711 estimate D2E/DX2 ! ! A18 A(3,10,11) 106.7892 estimate D2E/DX2 ! ! A19 A(10,11,12) 109.4712 estimate D2E/DX2 ! ! A20 A(10,11,13) 109.4712 estimate D2E/DX2 ! ! A21 A(10,11,18) 109.4712 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A23 A(12,11,18) 109.4713 estimate D2E/DX2 ! ! A24 A(13,11,18) 109.4712 estimate D2E/DX2 ! ! A25 A(3,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(3,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(3,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4713 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! A31 A(14,17,18) 68.959 estimate D2E/DX2 ! ! A32 A(14,17,19) 109.5 estimate D2E/DX2 ! ! A33 A(18,17,19) 123.598 estimate D2E/DX2 ! ! A34 A(11,18,17) 107.6091 estimate D2E/DX2 ! ! D1 D(5,1,2,7) 179.9532 estimate D2E/DX2 ! ! D2 D(5,1,2,10) 0.0323 estimate D2E/DX2 ! ! D3 D(6,1,2,7) -0.052 estimate D2E/DX2 ! ! D4 D(6,1,2,10) -179.9729 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,5,9) 179.9892 estimate D2E/DX2 ! ! D7 D(6,1,5,4) -179.9798 estimate D2E/DX2 ! ! D8 D(6,1,5,9) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,10,3) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,10,11) 121.429 estimate D2E/DX2 ! ! D11 D(7,2,10,3) -179.9777 estimate D2E/DX2 ! ! D12 D(7,2,10,11) -58.4919 estimate D2E/DX2 ! ! D13 D(10,3,4,5) 0.0131 estimate D2E/DX2 ! ! D14 D(10,3,4,8) -179.9995 estimate D2E/DX2 ! ! D15 D(14,3,4,5) -179.9563 estimate D2E/DX2 ! ! D16 D(14,3,4,8) 0.031 estimate D2E/DX2 ! ! D17 D(4,3,10,2) 0.0341 estimate D2E/DX2 ! ! D18 D(4,3,10,11) -121.4428 estimate D2E/DX2 ! ! D19 D(14,3,10,2) -179.9964 estimate D2E/DX2 ! ! D20 D(14,3,10,11) 58.5266 estimate D2E/DX2 ! ! D21 D(4,3,14,15) -34.9553 estimate D2E/DX2 ! ! D22 D(4,3,14,16) -154.9553 estimate D2E/DX2 ! ! D23 D(4,3,14,17) 85.0447 estimate D2E/DX2 ! ! D24 D(10,3,14,15) 145.0752 estimate D2E/DX2 ! ! D25 D(10,3,14,16) 25.0752 estimate D2E/DX2 ! ! D26 D(10,3,14,17) -94.9247 estimate D2E/DX2 ! ! D27 D(3,4,5,1) -0.0376 estimate D2E/DX2 ! ! D28 D(3,4,5,9) 179.9881 estimate D2E/DX2 ! ! D29 D(8,4,5,1) 179.975 estimate D2E/DX2 ! ! D30 D(8,4,5,9) 0.0007 estimate D2E/DX2 ! ! D31 D(2,10,11,12) 55.2411 estimate D2E/DX2 ! ! D32 D(2,10,11,13) -64.7589 estimate D2E/DX2 ! ! D33 D(2,10,11,18) 175.2412 estimate D2E/DX2 ! ! D34 D(3,10,11,12) -175.2429 estimate D2E/DX2 ! ! D35 D(3,10,11,13) 64.7571 estimate D2E/DX2 ! ! D36 D(3,10,11,18) -55.2428 estimate D2E/DX2 ! ! D37 D(10,11,18,17) 70.0661 estimate D2E/DX2 ! ! D38 D(12,11,18,17) -169.9339 estimate D2E/DX2 ! ! D39 D(13,11,18,17) -49.9339 estimate D2E/DX2 ! ! D40 D(3,14,17,18) 72.3039 estimate D2E/DX2 ! ! D41 D(3,14,17,19) -168.1748 estimate D2E/DX2 ! ! D42 D(15,14,17,18) -167.6962 estimate D2E/DX2 ! ! D43 D(15,14,17,19) -48.1749 estimate D2E/DX2 ! ! D44 D(16,14,17,18) -47.6961 estimate D2E/DX2 ! ! D45 D(16,14,17,19) 71.8252 estimate D2E/DX2 ! ! D46 D(14,17,18,11) -75.9429 estimate D2E/DX2 ! ! D47 D(19,17,18,11) -175.9531 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140152 -0.547470 -1.584375 2 6 0 -0.459186 0.601988 -1.182501 3 6 0 -2.005054 0.875476 0.654292 4 6 0 -2.686092 -0.273449 0.252176 5 6 0 -2.253395 -0.985216 -0.867007 6 1 0 -0.799250 -1.108225 -2.466692 7 1 0 0.418899 0.946405 -1.747821 8 1 0 -3.564113 -0.618599 0.817353 9 1 0 -2.790327 -1.891047 -1.183712 10 6 0 -0.891031 1.313098 -0.063103 11 6 0 0.289619 1.346012 0.925120 12 1 0 1.150299 1.755685 0.439015 13 1 0 0.506105 0.351558 1.255414 14 6 0 -2.481674 1.660939 1.890205 15 1 0 -3.549358 1.621110 1.948196 16 1 0 -2.166708 2.680246 1.808288 17 16 0 -1.780385 0.939401 3.358530 18 8 0 -0.053641 2.158105 2.050987 19 8 0 -2.536448 1.572252 4.706405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.790065 2.416260 0.000000 4 C 2.416183 2.789946 1.394825 0.000000 5 C 1.394829 2.416183 2.416236 1.395138 0.000000 6 H 1.099610 2.165553 3.889675 3.413102 2.165331 7 H 2.165414 1.099655 3.413316 3.889601 3.412938 8 H 3.413055 3.889707 2.165528 1.099761 2.165516 9 H 2.165365 3.413128 3.412999 2.165471 1.099604 10 C 2.416205 1.394712 1.395427 2.416356 2.790080 11 C 3.453561 2.357190 2.358024 3.454035 3.887578 12 H 3.826852 2.559448 3.282890 4.343983 4.561070 13 H 3.403353 2.633995 2.634722 3.404003 3.729138 14 C 4.330065 3.827971 1.540000 2.542987 3.828376 15 H 4.794379 4.515422 2.148263 2.685342 4.049422 16 H 4.793968 4.022389 2.148263 3.378692 4.538759 17 S 5.201249 4.741348 2.714307 3.455538 4.667231 18 O 4.660097 3.611290 2.721012 4.009735 4.820174 19 O 6.783567 6.319466 4.145781 4.823812 6.138704 6 7 8 9 10 6 H 0.000000 7 H 2.494427 0.000000 8 H 4.320781 4.989362 0.000000 9 H 2.494641 4.320704 2.494420 0.000000 10 C 3.412986 2.165330 3.413506 3.889684 0.000000 11 C 4.325887 2.705736 4.326957 4.940829 1.540000 12 H 4.521709 2.443794 5.292073 5.608960 2.148263 13 H 4.205828 3.062820 4.207110 4.673872 2.148263 14 C 5.429675 4.707347 2.742076 4.707530 2.542941 15 H 5.873976 5.464689 2.509047 4.766574 3.347671 16 H 5.873492 4.726254 3.717132 5.498881 2.645477 17 S 6.252088 5.559830 3.473705 5.446410 3.555020 18 O 5.624435 4.015277 4.642774 5.860748 2.425826 19 O 7.852142 7.126205 4.580464 6.837571 5.052006 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 2.951378 3.912308 3.323291 0.000000 15 H 3.982476 4.937866 4.305635 1.070000 0.000000 16 H 2.931502 3.705706 3.587811 1.070000 1.747303 17 S 3.220518 4.216491 3.161755 1.780000 2.362845 18 O 1.430000 2.051796 2.051796 2.483620 3.538216 19 O 4.726093 5.642373 4.759891 2.818129 2.938723 16 17 18 19 16 H 0.000000 17 S 2.362844 0.000000 18 O 2.190110 2.485267 0.000000 19 O 3.124650 1.670000 3.682228 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 -3.125830 -0.312441 -0.288602 2 6 0 -2.487814 0.849422 0.146692 3 6 0 -0.452762 -0.402754 0.505759 4 6 0 -1.090827 -1.564392 0.071008 5 6 0 -2.427348 -1.519184 -0.326581 6 1 0 -4.179338 -0.276794 -0.601641 7 1 0 -3.038539 1.800788 0.175787 8 1 0 -0.540475 -2.516078 0.041346 9 1 0 -2.930101 -2.435044 -0.669465 10 6 0 -1.151421 0.804592 0.543259 11 6 0 -0.386480 1.789438 -0.360369 12 1 0 -0.839873 2.756616 -0.297915 13 1 0 -0.420111 1.444456 -1.372672 14 6 0 1.022812 -0.451927 0.943783 15 1 0 1.220781 -1.386395 1.425944 16 1 0 1.219596 0.349553 1.624816 17 16 0 2.071652 -0.287532 -0.484961 18 8 0 0.974705 1.872402 0.069971 19 8 0 3.645252 -0.659041 -0.067036 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0440618 0.6738034 0.5468305 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 336.0205164634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.118984438643 A.U. after 24 cycles NFock= 23 Conv=0.49D-08 -V/T= 1.0035 ********************************************************************** 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 -- -1.13481 -1.08573 -1.03093 -1.00547 -0.94877 Alpha occ. eigenvalues -- -0.92593 -0.83872 -0.80656 -0.78249 -0.74322 Alpha occ. eigenvalues -- -0.63936 -0.61019 -0.59058 -0.57800 -0.55403 Alpha occ. eigenvalues -- -0.54994 -0.53434 -0.52201 -0.50298 -0.49059 Alpha occ. eigenvalues -- -0.46628 -0.46185 -0.45311 -0.44909 -0.39926 Alpha occ. eigenvalues -- -0.37008 -0.35285 -0.34001 -0.33083 Alpha virt. eigenvalues -- -0.10660 -0.03567 -0.01463 -0.00816 0.00369 Alpha virt. eigenvalues -- 0.06863 0.07589 0.08926 0.09865 0.10002 Alpha virt. eigenvalues -- 0.10815 0.12882 0.13414 0.14691 0.15719 Alpha virt. eigenvalues -- 0.16042 0.16704 0.17286 0.17695 0.18296 Alpha virt. eigenvalues -- 0.18960 0.19595 0.20613 0.20856 0.21089 Alpha virt. eigenvalues -- 0.21313 0.21647 0.22812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155159 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156013 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.943674 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.220180 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.119706 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847350 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.840910 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847726 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850315 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.065156 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.959316 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872397 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.890833 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.492834 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.818105 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.758761 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.923511 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.684184 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.553870 Mulliken charges: 1 1 C -0.155159 2 C -0.156013 3 C 0.056326 4 C -0.220180 5 C -0.119706 6 H 0.152650 7 H 0.159090 8 H 0.152274 9 H 0.149685 10 C -0.065156 11 C 0.040684 12 H 0.127603 13 H 0.109167 14 C -0.492834 15 H 0.181895 16 H 0.241239 17 S 1.076489 18 O -0.684184 19 O -0.553870 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002509 2 C 0.003077 3 C 0.056326 4 C -0.067906 5 C 0.029979 10 C -0.065156 11 C 0.277454 14 C -0.069700 17 S 1.076489 18 O -0.684184 19 O -0.553870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2165 Y= -3.4386 Z= -2.1697 Tot= 5.1843 N-N= 3.360205164634D+02 E-N=-6.009715291610D+02 KE=-3.383553215433D+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 -0.001780844 0.001498173 -0.014419514 2 6 -0.002988150 0.001034760 -0.030583851 3 6 -0.033608669 0.014467484 0.018959406 4 6 -0.016577166 0.000308022 0.001594995 5 6 -0.004579031 -0.006579344 -0.001870448 6 1 -0.001177801 0.002154709 0.004381752 7 1 -0.002302680 -0.002366318 0.003446103 8 1 0.004197668 0.000580525 -0.003583249 9 1 0.003282162 0.003329247 0.002583332 10 6 0.029891053 -0.049206310 0.029270283 11 6 -0.018879034 0.069138394 0.036279836 12 1 0.018001319 0.011860630 -0.000906131 13 1 0.003279523 -0.016681801 0.004774296 14 6 0.001633887 -0.043523634 -0.010209712 15 1 -0.022265402 0.005066341 -0.001604081 16 1 0.006205166 0.026949747 -0.003790339 17 16 -0.012893122 0.078017549 0.069752205 18 8 -0.016183895 -0.047242016 0.012535108 19 8 0.066745016 -0.048806158 -0.116609991 ------------------------------------------------------------------- Cartesian Forces: Max 0.116609991 RMS 0.030267683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.142830066 RMS 0.018354730 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00877 0.01450 0.01821 0.02154 0.02155 Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.02161 Eigenvalues --- 0.03551 0.04793 0.05549 0.06340 0.06875 Eigenvalues --- 0.07370 0.07802 0.09333 0.09849 0.11195 Eigenvalues --- 0.11391 0.11826 0.15108 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17757 0.18904 0.22000 Eigenvalues --- 0.22826 0.23111 0.26906 0.27796 0.28257 Eigenvalues --- 0.33709 0.33720 0.33725 0.33726 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39279 0.39719 Eigenvalues --- 0.39757 0.42042 0.45470 0.46448 0.46466 Eigenvalues --- 0.46496 RFO step: Lambda=-9.93923422D-02 EMin= 8.76665218D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.05550762 RMS(Int)= 0.00096702 Iteration 2 RMS(Cart)= 0.00109086 RMS(Int)= 0.00051191 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00051191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00430 0.00000 0.00461 0.00458 2.64105 R2 2.63584 0.00704 0.00000 0.00755 0.00713 2.64298 R3 2.07796 -0.00498 0.00000 -0.00670 -0.00670 2.07127 R4 2.07805 -0.00435 0.00000 -0.00585 -0.00585 2.07220 R5 2.63562 0.02203 0.00000 0.02283 0.02321 2.65883 R6 2.63584 0.00602 0.00000 0.00613 0.00616 2.64200 R7 2.63697 0.01757 0.00000 0.01717 0.01779 2.65477 R8 2.91018 -0.02240 0.00000 -0.03733 -0.03684 2.87334 R9 2.63643 0.00475 0.00000 0.00503 0.00465 2.64108 R10 2.07825 -0.00537 0.00000 -0.00723 -0.00723 2.07102 R11 2.07795 -0.00509 0.00000 -0.00684 -0.00684 2.07111 R12 2.91018 0.02367 0.00000 0.03582 0.03552 2.94570 R13 2.02201 0.01943 0.00000 0.02419 0.02419 2.04619 R14 2.02201 0.01764 0.00000 0.02196 0.02196 2.04396 R15 2.70231 -0.04012 0.00000 -0.04387 -0.04437 2.65794 R16 2.02201 0.02194 0.00000 0.02731 0.02731 2.04932 R17 2.02201 0.02779 0.00000 0.03459 0.03459 2.05660 R18 3.36371 -0.00261 0.00000 -0.00351 -0.00321 3.36051 R19 4.69647 -0.05120 0.00000 -0.19396 -0.19413 4.50235 R20 3.15584 -0.14283 0.00000 -0.16873 -0.16873 2.98711 A1 2.09437 0.00201 0.00000 0.00266 0.00266 2.09703 A2 2.09435 -0.00097 0.00000 -0.00126 -0.00127 2.09308 A3 2.09447 -0.00104 0.00000 -0.00140 -0.00142 2.09305 A4 2.09406 0.00004 0.00000 0.00092 0.00051 2.09457 A5 2.09455 0.00015 0.00000 -0.00131 -0.00049 2.09406 A6 2.09458 -0.00019 0.00000 0.00039 -0.00002 2.09456 A7 2.09429 0.00490 0.00000 0.00797 0.00848 2.10277 A8 2.09483 0.00647 0.00000 0.01382 0.01297 2.10780 A9 2.09407 -0.01137 0.00000 -0.02179 -0.02145 2.07262 A10 2.09448 -0.00202 0.00000 -0.00549 -0.00541 2.08907 A11 2.09459 0.00244 0.00000 0.00599 0.00592 2.10051 A12 2.09411 -0.00042 0.00000 -0.00049 -0.00056 2.09355 A13 2.09440 0.00331 0.00000 0.00496 0.00459 2.09899 A14 2.09453 -0.00140 0.00000 -0.00191 -0.00175 2.09279 A15 2.09426 -0.00191 0.00000 -0.00305 -0.00288 2.09137 A16 2.09429 -0.00835 0.00000 -0.00881 -0.01057 2.08373 A17 1.86351 0.01972 0.00000 0.06024 0.05921 1.92272 A18 1.86382 0.00685 0.00000 0.03298 0.03140 1.89523 A19 1.91063 0.00952 0.00000 0.02577 0.02602 1.93666 A20 1.91063 -0.00914 0.00000 -0.01874 -0.01857 1.89207 A21 1.91063 0.01265 0.00000 0.02440 0.02358 1.93421 A22 1.91063 0.00060 0.00000 -0.00047 -0.00054 1.91009 A23 1.91063 -0.00728 0.00000 -0.01418 -0.01445 1.89618 A24 1.91063 -0.00636 0.00000 -0.01678 -0.01654 1.89409 A25 1.91063 -0.00036 0.00000 0.00349 0.00330 1.91393 A26 1.91063 0.00687 0.00000 0.00696 0.00661 1.91725 A27 1.91063 -0.01427 0.00000 -0.02857 -0.02801 1.88263 A28 1.91063 -0.00428 0.00000 -0.00921 -0.00906 1.90157 A29 1.91063 0.01735 0.00000 0.04305 0.04302 1.95365 A30 1.91063 -0.00530 0.00000 -0.01571 -0.01604 1.89459 A31 1.20356 0.02056 0.00000 0.04922 0.04965 1.25321 A32 1.91114 -0.01016 0.00000 -0.01469 -0.01406 1.89708 A33 2.15719 -0.01530 0.00000 -0.03494 -0.03543 2.12176 A34 1.87813 -0.00497 0.00000 -0.00134 -0.00201 1.87613 D1 3.14078 -0.00046 0.00000 0.00120 0.00128 -3.14112 D2 0.00056 0.00030 0.00000 -0.00047 -0.00043 0.00013 D3 -0.00091 0.00155 0.00000 0.00920 0.00924 0.00833 D4 -3.14112 0.00231 0.00000 0.00753 0.00752 -3.13360 D5 0.00026 0.00467 0.00000 0.01812 0.01809 0.01835 D6 3.14140 0.00203 0.00000 0.00888 0.00885 -3.13293 D7 -3.14124 0.00266 0.00000 0.01012 0.01014 -3.13111 D8 -0.00010 0.00002 0.00000 0.00088 0.00089 0.00080 D9 -0.00099 -0.00863 0.00000 -0.02974 -0.02932 -0.03031 D10 2.11934 0.01172 0.00000 0.06058 0.06036 2.17969 D11 -3.14120 -0.00787 0.00000 -0.03142 -0.03103 3.11095 D12 -1.02088 0.01248 0.00000 0.05891 0.05864 -0.96224 D13 0.00023 -0.00702 0.00000 -0.02467 -0.02462 -0.02439 D14 -3.14158 -0.00352 0.00000 -0.01305 -0.01302 3.12858 D15 -3.14083 -0.00710 0.00000 -0.02436 -0.02432 3.11804 D16 0.00054 -0.00360 0.00000 -0.01273 -0.01272 -0.01218 D17 0.00060 0.01199 0.00000 0.04231 0.04197 0.04257 D18 -2.11958 -0.01470 0.00000 -0.06144 -0.06069 -2.18027 D19 -3.14153 0.01207 0.00000 0.04201 0.04169 -3.09984 D20 1.02148 -0.01461 0.00000 -0.06175 -0.06098 0.96050 D21 -0.61009 0.00511 0.00000 0.03098 0.03099 -0.57910 D22 -2.70448 0.00637 0.00000 0.03587 0.03601 -2.66847 D23 1.48431 0.01739 0.00000 0.06834 0.06830 1.55261 D24 2.53204 0.00502 0.00000 0.03129 0.03127 2.56331 D25 0.43765 0.00628 0.00000 0.03617 0.03629 0.47394 D26 -1.65675 0.01731 0.00000 0.06865 0.06859 -1.58816 D27 -0.00066 -0.00131 0.00000 -0.00555 -0.00559 -0.00625 D28 3.14138 0.00133 0.00000 0.00369 0.00364 -3.13816 D29 3.14116 -0.00481 0.00000 -0.01717 -0.01714 3.12401 D30 0.00001 -0.00217 0.00000 -0.00793 -0.00791 -0.00790 D31 0.96414 -0.00055 0.00000 -0.00656 -0.00802 0.95612 D32 -1.13026 -0.00152 0.00000 -0.01029 -0.01164 -1.14189 D33 3.05854 0.00412 0.00000 0.00679 0.00584 3.06438 D34 -3.05856 0.00621 0.00000 0.04228 0.04332 -3.01524 D35 1.13023 0.00524 0.00000 0.03856 0.03971 1.16993 D36 -0.96417 0.01088 0.00000 0.05563 0.05718 -0.90699 D37 1.22288 -0.01262 0.00000 -0.03566 -0.03598 1.18690 D38 -2.96591 0.00233 0.00000 0.00216 0.00168 -2.96423 D39 -0.87151 -0.00528 0.00000 -0.01738 -0.01728 -0.88880 D40 1.26194 0.00848 0.00000 0.02303 0.02378 1.28572 D41 -2.93520 -0.00182 0.00000 -0.00213 -0.00157 -2.93678 D42 -2.92685 0.00992 0.00000 0.03617 0.03640 -2.89045 D43 -0.84081 -0.00038 0.00000 0.01101 0.01105 -0.82976 D44 -0.83245 0.01206 0.00000 0.04163 0.04158 -0.79088 D45 1.25359 0.00175 0.00000 0.01647 0.01623 1.26981 D46 -1.32545 -0.00047 0.00000 -0.00436 -0.00467 -1.33013 D47 -3.07096 -0.00462 0.00000 -0.02569 -0.02522 -3.09618 Item Value Threshold Converged? Maximum Force 0.142830 0.000450 NO RMS Force 0.018355 0.000300 NO Maximum Displacement 0.235065 0.001800 NO RMS Displacement 0.055095 0.001200 NO Predicted change in Energy=-4.813690D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164409 -0.555489 -1.597661 2 6 0 -0.459750 0.574974 -1.174874 3 6 0 -2.022619 0.846837 0.662710 4 6 0 -2.717231 -0.292702 0.246051 5 6 0 -2.283456 -0.993928 -0.882401 6 1 0 -0.834946 -1.104020 -2.487566 7 1 0 0.417043 0.916954 -1.737658 8 1 0 -3.604475 -0.631292 0.793069 9 1 0 -2.828263 -1.885656 -1.212834 10 6 0 -0.875929 1.274367 -0.027147 11 6 0 0.301046 1.389084 0.988438 12 1 0 1.171119 1.836164 0.524168 13 1 0 0.549448 0.395755 1.336997 14 6 0 -2.490914 1.645613 1.868773 15 1 0 -3.572913 1.609860 1.932305 16 1 0 -2.176751 2.682863 1.769681 17 16 0 -1.717443 0.955746 3.313830 18 8 0 -0.069389 2.171905 2.096714 19 8 0 -2.412057 1.561234 4.598174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397584 0.000000 3 C 2.795053 2.427588 0.000000 4 C 2.424786 2.805015 1.398084 0.000000 5 C 1.398603 2.423406 2.417399 1.397599 0.000000 6 H 1.096067 2.164013 3.891099 3.416708 2.164915 7 H 2.165335 1.096559 3.423249 3.901544 3.416962 8 H 3.416908 3.900920 2.168900 1.095935 2.164208 9 H 2.164681 3.415552 3.410754 2.162909 1.095983 10 C 2.428603 1.406994 1.404843 2.433257 2.803169 11 C 3.552018 2.433414 2.408226 3.534055 3.982265 12 H 3.959401 2.671531 3.346331 4.441699 4.682088 13 H 3.529077 2.712949 2.696973 3.512169 3.857756 14 C 4.315163 3.812569 1.520504 2.538014 3.818269 15 H 4.790646 4.518554 2.144175 2.682422 4.045365 16 H 4.780246 4.007704 2.149449 3.386378 4.534723 17 S 5.168406 4.677097 2.670848 3.459692 4.661539 18 O 4.720821 3.661400 2.761753 4.063288 4.878495 19 O 6.665247 6.173515 4.018694 4.740378 6.048313 6 7 8 9 10 6 H 0.000000 7 H 2.492824 0.000000 8 H 4.319298 4.997424 0.000000 9 H 2.491828 4.319962 2.489896 0.000000 10 C 3.422290 2.173791 3.427719 3.899129 0.000000 11 C 4.425907 2.769108 4.401498 5.036079 1.558795 12 H 4.662566 2.555276 5.382095 5.732729 2.193164 13 H 4.335107 3.121327 4.313439 4.807847 2.159756 14 C 5.411137 4.689723 2.753444 4.698933 2.518038 15 H 5.864884 5.465208 2.514282 4.760781 3.350482 16 H 5.853638 4.706126 3.738420 5.494654 2.627658 17 S 6.219134 5.484074 3.526161 5.458770 3.460027 18 O 5.686245 4.063733 4.696193 5.918470 2.442716 19 O 7.732953 6.968620 4.550588 6.769202 4.882169 11 12 13 14 15 11 C 0.000000 12 H 1.082799 0.000000 13 H 1.081619 1.766903 0.000000 14 C 2.938680 3.905735 3.329975 0.000000 15 H 3.993393 4.953777 4.338468 1.084452 0.000000 16 H 2.902358 3.671027 3.584723 1.088304 1.768347 17 S 3.109587 4.111100 3.059453 1.778303 2.404006 18 O 1.406522 2.030882 2.028506 2.488518 3.552127 19 O 4.518933 5.432519 4.556767 2.731843 2.908059 16 17 18 19 16 H 0.000000 17 S 2.361841 0.000000 18 O 2.192944 2.382540 0.000000 19 O 3.051851 1.580710 3.481137 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 -3.136213 -0.221634 -0.282005 2 6 0 -2.443428 0.918474 0.134458 3 6 0 -0.457883 -0.432493 0.488971 4 6 0 -1.149059 -1.568875 0.058212 5 6 0 -2.487140 -1.459565 -0.330209 6 1 0 -4.188549 -0.144123 -0.578559 7 1 0 -2.954716 1.887820 0.171797 8 1 0 -0.650250 -2.544417 0.034108 9 1 0 -3.031976 -2.349581 -0.665179 10 6 0 -1.089858 0.822056 0.506190 11 6 0 -0.231517 1.822291 -0.326049 12 1 0 -0.614893 2.830837 -0.234876 13 1 0 -0.262371 1.517855 -1.363482 14 6 0 0.989121 -0.528860 0.945946 15 1 0 1.157240 -1.486848 1.425562 16 1 0 1.205594 0.265540 1.657614 17 16 0 2.027633 -0.308868 -0.480749 18 8 0 1.107696 1.809779 0.103670 19 8 0 3.509009 -0.702723 -0.094681 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0481112 0.6908225 0.5571409 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 336.9114007165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.007995 -0.000086 0.016215 Ang= -2.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.667217964059E-01 A.U. after 17 cycles NFock= 16 Conv=0.90D-08 -V/T= 1.0020 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 -0.002668372 0.004020465 -0.007923707 2 6 -0.005603317 0.005844941 -0.013349083 3 6 -0.019421717 0.012667107 0.007485557 4 6 -0.010222754 0.002871900 -0.002766322 5 6 -0.002371963 -0.002793105 -0.001288608 6 1 -0.000880692 0.001555079 0.003046837 7 1 -0.001746683 -0.001990920 0.003598334 8 1 0.003288868 0.000561118 -0.002343370 9 1 0.002618280 0.001989542 0.002000087 10 6 0.032765792 -0.053499755 0.025983197 11 6 -0.021493626 0.048989405 0.015901597 12 1 0.009586689 0.008274309 -0.001605786 13 1 0.003118666 -0.013050443 -0.000089007 14 6 -0.003733683 -0.032520143 -0.007555624 15 1 -0.013228977 0.004581809 0.000642846 16 1 0.002265873 0.018310656 -0.003478215 17 16 0.003847949 0.069630355 0.040945949 18 8 -0.025655916 -0.039660510 0.024915501 19 8 0.049535586 -0.035781810 -0.084120182 ------------------------------------------------------------------- Cartesian Forces: Max 0.084120182 RMS 0.023347560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103822223 RMS 0.013645982 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.23D-02 DEPred=-4.81D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 5.0454D-01 1.1180D+00 Trust test= 1.09D+00 RLast= 3.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09668080 RMS(Int)= 0.02373812 Iteration 2 RMS(Cart)= 0.02747383 RMS(Int)= 0.00300184 Iteration 3 RMS(Cart)= 0.00017145 RMS(Int)= 0.00299979 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00299979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64105 -0.00014 0.00916 0.00000 0.00889 2.64994 R2 2.64298 0.00164 0.01427 0.00000 0.01191 2.65489 R3 2.07127 -0.00352 -0.01339 0.00000 -0.01339 2.05788 R4 2.07220 -0.00386 -0.01170 0.00000 -0.01170 2.06049 R5 2.65883 0.00349 0.04642 0.00000 0.04850 2.70734 R6 2.64200 0.00135 0.01232 0.00000 0.01260 2.65459 R7 2.65477 0.00624 0.03559 0.00000 0.03902 2.69379 R8 2.87334 -0.01274 -0.07368 0.00000 -0.07088 2.80246 R9 2.64108 0.00039 0.00930 0.00000 0.00721 2.64828 R10 2.07102 -0.00401 -0.01446 0.00000 -0.01446 2.05656 R11 2.07111 -0.00352 -0.01369 0.00000 -0.01369 2.05742 R12 2.94570 0.00342 0.07104 0.00000 0.06899 3.01468 R13 2.04619 0.01181 0.04837 0.00000 0.04837 2.09457 R14 2.04396 0.01267 0.04391 0.00000 0.04391 2.08788 R15 2.65794 -0.02210 -0.08873 0.00000 -0.09156 2.56638 R16 2.04932 0.01309 0.05462 0.00000 0.05462 2.10394 R17 2.05660 0.01842 0.06918 0.00000 0.06918 2.12577 R18 3.36051 -0.00026 -0.00641 0.00000 -0.00445 3.35606 R19 4.50235 -0.05604 -0.38825 0.00000 -0.38926 4.11309 R20 2.98711 -0.10382 -0.33747 0.00000 -0.33747 2.64964 A1 2.09703 0.00122 0.00532 0.00000 0.00518 2.10221 A2 2.09308 -0.00060 -0.00254 0.00000 -0.00255 2.09053 A3 2.09305 -0.00063 -0.00283 0.00000 -0.00284 2.09021 A4 2.09457 0.00013 0.00102 0.00000 -0.00121 2.09336 A5 2.09406 0.00101 -0.00098 0.00000 0.00347 2.09753 A6 2.09456 -0.00114 -0.00004 0.00000 -0.00227 2.09229 A7 2.10277 0.00305 0.01696 0.00000 0.01938 2.12215 A8 2.10780 0.00574 0.02593 0.00000 0.02081 2.12861 A9 2.07262 -0.00879 -0.04290 0.00000 -0.04020 2.03242 A10 2.08907 -0.00187 -0.01082 0.00000 -0.01029 2.07877 A11 2.10051 0.00171 0.01184 0.00000 0.01139 2.11190 A12 2.09355 0.00013 -0.00113 0.00000 -0.00155 2.09200 A13 2.09899 0.00061 0.00918 0.00000 0.00714 2.10612 A14 2.09279 -0.00024 -0.00350 0.00000 -0.00258 2.09020 A15 2.09137 -0.00038 -0.00577 0.00000 -0.00485 2.08652 A16 2.08373 -0.00434 -0.02113 0.00000 -0.03041 2.05332 A17 1.92272 0.01177 0.11843 0.00000 0.11224 2.03496 A18 1.89523 0.00584 0.06281 0.00000 0.05248 1.94770 A19 1.93666 0.00405 0.05205 0.00000 0.05359 1.99025 A20 1.89207 -0.00906 -0.03713 0.00000 -0.03607 1.85600 A21 1.93421 0.01050 0.04716 0.00000 0.04182 1.97603 A22 1.91009 0.00091 -0.00108 0.00000 -0.00145 1.90864 A23 1.89618 -0.00446 -0.02890 0.00000 -0.03041 1.86578 A24 1.89409 -0.00209 -0.03308 0.00000 -0.03132 1.86277 A25 1.91393 0.00174 0.00659 0.00000 0.00515 1.91908 A26 1.91725 0.00455 0.01323 0.00000 0.01117 1.92842 A27 1.88263 -0.01090 -0.05601 0.00000 -0.05227 1.83035 A28 1.90157 -0.00389 -0.01812 0.00000 -0.01713 1.88444 A29 1.95365 0.01346 0.08603 0.00000 0.08540 2.03905 A30 1.89459 -0.00500 -0.03208 0.00000 -0.03369 1.86090 A31 1.25321 0.01616 0.09930 0.00000 0.10190 1.35511 A32 1.89708 -0.00349 -0.02812 0.00000 -0.02454 1.87254 A33 2.12176 -0.01237 -0.07086 0.00000 -0.07355 2.04821 A34 1.87613 -0.00310 -0.00401 0.00000 -0.00731 1.86882 D1 -3.14112 -0.00035 0.00257 0.00000 0.00318 -3.13794 D2 0.00013 0.00007 -0.00086 0.00000 -0.00062 -0.00049 D3 0.00833 0.00120 0.01848 0.00000 0.01873 0.02706 D4 -3.13360 0.00162 0.01505 0.00000 0.01493 -3.11867 D5 0.01835 0.00357 0.03618 0.00000 0.03587 0.05423 D6 -3.13293 0.00177 0.01770 0.00000 0.01741 -3.11553 D7 -3.13111 0.00202 0.02027 0.00000 0.02033 -3.11078 D8 0.00080 0.00022 0.00179 0.00000 0.00186 0.00266 D9 -0.03031 -0.00611 -0.05863 0.00000 -0.05544 -0.08575 D10 2.17969 0.01000 0.12071 0.00000 0.11915 2.29884 D11 3.11095 -0.00569 -0.06206 0.00000 -0.05925 3.05170 D12 -0.96224 0.01042 0.11728 0.00000 0.11534 -0.84690 D13 -0.02439 -0.00538 -0.04924 0.00000 -0.04877 -0.07316 D14 3.12858 -0.00280 -0.02604 0.00000 -0.02587 3.10271 D15 3.11804 -0.00529 -0.04863 0.00000 -0.04812 3.06992 D16 -0.01218 -0.00271 -0.02544 0.00000 -0.02522 -0.03740 D17 0.04257 0.00884 0.08394 0.00000 0.08108 0.12365 D18 -2.18027 -0.00994 -0.12139 0.00000 -0.11626 -2.29653 D19 -3.09984 0.00875 0.08337 0.00000 0.08049 -3.01935 D20 0.96050 -0.01002 -0.12196 0.00000 -0.11686 0.84365 D21 -0.57910 0.00530 0.06197 0.00000 0.06173 -0.51737 D22 -2.66847 0.00619 0.07201 0.00000 0.07271 -2.59577 D23 1.55261 0.01600 0.13660 0.00000 0.13586 1.68847 D24 2.56331 0.00538 0.06254 0.00000 0.06233 2.62564 D25 0.47394 0.00627 0.07259 0.00000 0.07330 0.54724 D26 -1.58816 0.01608 0.13717 0.00000 0.13646 -1.45170 D27 -0.00625 -0.00091 -0.01118 0.00000 -0.01151 -0.01776 D28 -3.13816 0.00088 0.00729 0.00000 0.00691 -3.13125 D29 3.12401 -0.00348 -0.03428 0.00000 -0.03405 3.08996 D30 -0.00790 -0.00168 -0.01582 0.00000 -0.01564 -0.02353 D31 0.95612 -0.00256 -0.01603 0.00000 -0.02425 0.93188 D32 -1.14189 -0.00037 -0.02327 0.00000 -0.03098 -1.17287 D33 3.06438 0.00159 0.01168 0.00000 0.00595 3.07033 D34 -3.01524 0.00572 0.08665 0.00000 0.09232 -2.92292 D35 1.16993 0.00790 0.07941 0.00000 0.08559 1.25552 D36 -0.90699 0.00986 0.11436 0.00000 0.12251 -0.78448 D37 1.18690 -0.00915 -0.07197 0.00000 -0.07385 1.11305 D38 -2.96423 -0.00036 0.00336 0.00000 0.00028 -2.96395 D39 -0.88880 -0.00300 -0.03457 0.00000 -0.03417 -0.92296 D40 1.28572 0.00597 0.04756 0.00000 0.05168 1.33740 D41 -2.93678 -0.00327 -0.00314 0.00000 0.00013 -2.93665 D42 -2.89045 0.00921 0.07281 0.00000 0.07407 -2.81638 D43 -0.82976 -0.00003 0.02211 0.00000 0.02252 -0.80724 D44 -0.79088 0.00945 0.08316 0.00000 0.08258 -0.70830 D45 1.26981 0.00021 0.03245 0.00000 0.03103 1.30084 D46 -1.33013 0.00166 -0.00935 0.00000 -0.01149 -1.34162 D47 -3.09618 -0.00589 -0.05045 0.00000 -0.04747 3.13953 Item Value Threshold Converged? Maximum Force 0.103822 0.000450 NO RMS Force 0.013646 0.000300 NO Maximum Displacement 0.459628 0.001800 NO RMS Displacement 0.107204 0.001200 NO Predicted change in Energy=-6.592876D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211382 -0.569231 -1.619960 2 6 0 -0.461540 0.521978 -1.157998 3 6 0 -2.052592 0.792776 0.679130 4 6 0 -2.774733 -0.327640 0.235841 5 6 0 -2.340483 -1.009188 -0.909092 6 1 0 -0.903936 -1.092810 -2.523962 7 1 0 0.411316 0.858629 -1.718074 8 1 0 -3.678551 -0.650829 0.748698 9 1 0 -2.900299 -1.872642 -1.264635 10 6 0 -0.842058 1.199417 0.045664 11 6 0 0.315481 1.469375 1.109719 12 1 0 1.199035 1.992679 0.692549 13 1 0 0.622985 0.479564 1.492377 14 6 0 -2.504643 1.613574 1.828574 15 1 0 -3.615152 1.584666 1.902711 16 1 0 -2.193659 2.686114 1.693035 17 16 0 -1.592013 0.991905 3.219483 18 8 0 -0.100834 2.191015 2.182226 19 8 0 -2.168832 1.538917 4.374483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402287 0.000000 3 C 2.801519 2.445367 0.000000 4 C 2.438530 2.831166 1.404750 0.000000 5 C 1.404907 2.436565 2.419174 1.401412 0.000000 6 H 1.088981 2.160813 3.890327 3.420801 2.162975 7 H 2.163691 1.090366 3.438280 3.921215 3.422804 8 H 3.421129 3.919200 2.175449 1.088284 2.160351 9 H 2.162770 3.419520 3.406065 2.157365 1.088741 10 C 2.457401 1.432662 1.425493 2.470487 2.834568 11 C 3.733413 2.577569 2.500193 3.679994 4.156082 12 H 4.209654 2.888771 3.465982 4.624208 4.909648 13 H 3.761850 2.863997 2.813927 3.711462 4.094579 14 C 4.281302 3.779612 1.482997 2.525481 3.794818 15 H 4.777718 4.521339 2.136780 2.672390 4.032257 16 H 4.747428 3.976444 2.152355 3.397613 4.521933 17 S 5.099238 4.545452 2.589436 3.470179 4.648625 18 O 4.827928 3.751385 2.832619 4.157135 4.981322 19 O 6.426067 5.878550 3.771719 4.580339 5.868430 6 7 8 9 10 6 H 0.000000 7 H 2.487460 0.000000 8 H 4.313252 5.009036 0.000000 9 H 2.485861 4.316508 2.480325 0.000000 10 C 3.443997 2.190401 3.458810 3.923109 0.000000 11 C 4.610359 2.894583 4.536287 5.210362 1.595302 12 H 4.928354 2.778070 5.548165 5.964546 2.283371 13 H 4.575460 3.239674 4.509331 5.054455 2.181173 14 C 5.369483 4.653115 2.769786 4.677412 2.472748 15 H 5.840805 5.463484 2.516586 4.743002 3.359626 16 H 5.807471 4.664897 3.772515 5.479909 2.598254 17 S 6.148711 5.330156 3.627257 5.479466 3.267816 18 O 5.794539 4.153299 4.788647 6.019232 2.469327 19 O 7.490961 6.651256 4.496727 6.631246 4.540293 11 12 13 14 15 11 C 0.000000 12 H 1.108397 0.000000 13 H 1.104858 1.805845 0.000000 14 C 2.913872 3.892494 3.343810 0.000000 15 H 4.011484 4.980699 4.399026 1.113355 0.000000 16 H 2.848946 3.604469 3.583659 1.124911 1.810467 17 S 2.884028 3.895753 2.855102 1.775949 2.485627 18 O 1.358070 1.986991 1.982137 2.497360 3.577180 19 O 4.103088 5.010496 4.150061 2.569045 2.864191 16 17 18 19 16 H 0.000000 17 S 2.358467 0.000000 18 O 2.205526 2.176553 0.000000 19 O 2.916649 1.402129 3.083478 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 -3.145277 -0.027606 -0.262814 2 6 0 -2.342694 1.058537 0.114760 3 6 0 -0.475645 -0.483887 0.453693 4 6 0 -1.272711 -1.561376 0.032948 5 6 0 -2.603967 -1.322101 -0.333738 6 1 0 -4.189675 0.136613 -0.523857 7 1 0 -2.772218 2.059193 0.170379 8 1 0 -0.880896 -2.576584 0.018990 9 1 0 -3.231032 -2.153402 -0.651674 10 6 0 -0.960462 0.856466 0.432757 11 6 0 0.083025 1.847597 -0.255560 12 1 0 -0.145378 2.921280 -0.101997 13 1 0 0.061822 1.619625 -1.336434 14 6 0 0.911809 -0.676920 0.940509 15 1 0 1.012525 -1.679865 1.413284 16 1 0 1.169353 0.098624 1.713572 17 16 0 1.939601 -0.348918 -0.470184 18 8 0 1.361102 1.652442 0.160115 19 8 0 3.236075 -0.775826 -0.149447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0846487 0.7228986 0.5781140 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 339.2987648452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999302 -0.015484 -0.000507 0.033983 Ang= -4.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107295566737E-01 A.U. after 18 cycles NFock= 17 Conv=0.90D-08 -V/T= 1.0003 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 -0.003353781 0.008174812 0.004224482 2 6 -0.010084403 0.013608912 0.016454563 3 6 0.007085396 0.006220037 -0.015482607 4 6 0.002082557 0.007922749 -0.009856034 5 6 0.001791395 0.003885755 -0.000175631 6 1 -0.000280086 0.000496317 0.000249517 7 1 -0.000368838 -0.001154125 0.003486141 8 1 0.001305970 0.000483010 0.000143774 9 1 0.001139203 -0.000735690 0.000681444 10 6 0.029364412 -0.056924798 0.014607071 11 6 -0.013727443 0.006207693 -0.026130190 12 1 -0.003966622 0.000243371 -0.004080387 13 1 0.003716702 -0.007355228 -0.009129124 14 6 -0.016107069 -0.006914742 -0.005120632 15 1 0.004106263 0.003728157 0.004664733 16 1 -0.005389271 0.001709309 -0.002229254 17 16 0.055428917 0.021227497 -0.064220651 18 8 -0.043459253 -0.017344658 0.050605731 19 8 -0.009284050 0.016521623 0.041307054 ------------------------------------------------------------------- Cartesian Forces: Max 0.064220651 RMS 0.019411820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055547662 RMS 0.009779984 Search for a local minimum. Step number 3 out of a maximum of 111 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 --- 0.00860 0.01320 0.01799 0.02154 0.02155 Eigenvalues --- 0.02156 0.02157 0.02159 0.02159 0.02243 Eigenvalues --- 0.02775 0.04605 0.05113 0.05857 0.06089 Eigenvalues --- 0.07579 0.08107 0.08700 0.10266 0.11289 Eigenvalues --- 0.11755 0.12092 0.15545 0.15990 0.15995 Eigenvalues --- 0.15997 0.16001 0.18909 0.19817 0.21996 Eigenvalues --- 0.22746 0.23185 0.26806 0.28088 0.28429 Eigenvalues --- 0.33618 0.33713 0.33724 0.33726 0.36223 Eigenvalues --- 0.37230 0.37230 0.37241 0.39317 0.39983 Eigenvalues --- 0.41971 0.44777 0.45601 0.46451 0.46467 Eigenvalues --- 0.51293 RFO step: Lambda=-5.29686323D-02 EMin= 8.59504077D-03 Quartic linear search produced a step of 0.12949. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.967 Iteration 1 RMS(Cart)= 0.06495669 RMS(Int)= 0.03025957 Iteration 2 RMS(Cart)= 0.02484786 RMS(Int)= 0.00859293 Iteration 3 RMS(Cart)= 0.00937683 RMS(Int)= 0.00123542 Iteration 4 RMS(Cart)= 0.00002861 RMS(Int)= 0.00123529 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00123529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64994 -0.00857 0.00115 -0.01470 -0.01367 2.63626 R2 2.65489 -0.00727 0.00154 -0.00851 -0.00793 2.64696 R3 2.05788 -0.00052 -0.00173 -0.00167 -0.00340 2.05447 R4 2.06049 -0.00244 -0.00152 -0.00613 -0.00764 2.05285 R5 2.70734 -0.02927 0.00628 -0.05398 -0.04686 2.66048 R6 2.65459 -0.00734 0.00163 -0.01262 -0.01084 2.64375 R7 2.69379 -0.01360 0.00505 -0.03221 -0.02537 2.66842 R8 2.80246 0.01051 -0.00918 0.02049 0.01234 2.81480 R9 2.64828 -0.00619 0.00093 -0.00685 -0.00674 2.64154 R10 2.05656 -0.00116 -0.00187 -0.00319 -0.00506 2.05149 R11 2.05742 -0.00022 -0.00177 -0.00098 -0.00276 2.05467 R12 3.01468 -0.02720 0.00893 -0.07737 -0.06905 2.94563 R13 2.09457 -0.00151 0.00626 -0.00177 0.00449 2.09906 R14 2.08788 0.00446 0.00569 0.01090 0.01659 2.10447 R15 2.56638 0.02386 -0.01186 0.04737 0.03443 2.60081 R16 2.10394 -0.00388 0.00707 -0.00656 0.00051 2.10445 R17 2.12577 0.00041 0.00896 0.00312 0.01208 2.13786 R18 3.35606 0.00888 -0.00058 0.02824 0.02850 3.38455 R19 4.11309 -0.05555 -0.05041 -0.46073 -0.51208 3.60101 R20 2.64964 0.04429 -0.04370 0.07334 0.02964 2.67928 A1 2.10221 -0.00037 0.00067 -0.00056 0.00006 2.10227 A2 2.09053 0.00009 -0.00033 -0.00016 -0.00049 2.09004 A3 2.09021 0.00027 -0.00037 0.00057 0.00020 2.09042 A4 2.09336 0.00069 -0.00016 0.01022 0.00916 2.10252 A5 2.09753 0.00162 0.00045 -0.00753 -0.00530 2.09223 A6 2.09229 -0.00231 -0.00029 -0.00271 -0.00390 2.08840 A7 2.12215 -0.00183 0.00251 -0.01122 -0.00785 2.11431 A8 2.12861 0.00431 0.00270 0.02553 0.02599 2.15460 A9 2.03242 -0.00249 -0.00520 -0.01431 -0.01816 2.01426 A10 2.07877 -0.00118 -0.00133 -0.00374 -0.00476 2.07401 A11 2.11190 0.00001 0.00148 -0.00054 0.00073 2.11263 A12 2.09200 0.00114 -0.00020 0.00404 0.00366 2.09566 A13 2.10612 -0.00356 0.00092 -0.00445 -0.00429 2.10184 A14 2.09020 0.00149 -0.00033 0.00102 0.00105 2.09125 A15 2.08652 0.00206 -0.00063 0.00338 0.00312 2.08964 A16 2.05332 0.00493 -0.00394 0.02360 0.01622 2.06953 A17 2.03496 -0.00292 0.01453 0.02668 0.03647 2.07143 A18 1.94770 0.00464 0.00680 0.03129 0.03368 1.98139 A19 1.99025 -0.00572 0.00694 -0.03328 -0.02622 1.96403 A20 1.85600 -0.00874 -0.00467 -0.03762 -0.04280 1.81320 A21 1.97603 0.00625 0.00542 0.02192 0.02592 2.00195 A22 1.90864 0.00116 -0.00019 -0.00371 -0.00528 1.90336 A23 1.86578 0.00170 -0.00394 0.01243 0.00872 1.87450 A24 1.86277 0.00604 -0.00406 0.04474 0.04150 1.90427 A25 1.91908 0.00493 0.00067 0.03519 0.03479 1.95387 A26 1.92842 -0.00041 0.00145 -0.00663 -0.00606 1.92236 A27 1.83035 -0.00259 -0.00677 -0.01218 -0.01767 1.81268 A28 1.88444 -0.00314 -0.00222 -0.02262 -0.02420 1.86024 A29 2.03905 0.00439 0.01106 0.02616 0.03603 2.07508 A30 1.86090 -0.00345 -0.00436 -0.02198 -0.02647 1.83443 A31 1.35511 0.00583 0.01319 0.06722 0.08061 1.43571 A32 1.87254 0.01273 -0.00318 0.05413 0.05311 1.92565 A33 2.04821 -0.00520 -0.00952 -0.03594 -0.04968 1.99852 A34 1.86882 0.00124 -0.00095 0.02705 0.02417 1.89298 D1 -3.13794 -0.00011 0.00041 0.00058 0.00116 -3.13678 D2 -0.00049 -0.00025 -0.00008 -0.00422 -0.00435 -0.00484 D3 0.02706 0.00056 0.00243 0.00786 0.01038 0.03744 D4 -3.11867 0.00042 0.00193 0.00306 0.00486 -3.11381 D5 0.05423 0.00162 0.00465 0.01738 0.02186 0.07609 D6 -3.11553 0.00128 0.00225 0.01531 0.01753 -3.09800 D7 -3.11078 0.00095 0.00263 0.01009 0.01264 -3.09814 D8 0.00266 0.00061 0.00024 0.00802 0.00831 0.01096 D9 -0.08575 -0.00278 -0.00718 -0.02453 -0.03138 -0.11714 D10 2.29884 0.00771 0.01543 0.09372 0.10946 2.40830 D11 3.05170 -0.00292 -0.00767 -0.02929 -0.03682 3.01488 D12 -0.84690 0.00757 0.01494 0.08896 0.10403 -0.74287 D13 -0.07316 -0.00224 -0.00632 -0.02525 -0.03108 -0.10425 D14 3.10271 -0.00135 -0.00335 -0.01722 -0.02032 3.08239 D15 3.06992 -0.00235 -0.00623 -0.02002 -0.02589 3.04403 D16 -0.03740 -0.00146 -0.00327 -0.01199 -0.01513 -0.05253 D17 0.12365 0.00408 0.01050 0.03973 0.04980 0.17345 D18 -2.29653 -0.00279 -0.01505 -0.07121 -0.08572 -2.38226 D19 -3.01935 0.00418 0.01042 0.03482 0.04504 -2.97432 D20 0.84365 -0.00268 -0.01513 -0.07613 -0.09048 0.75316 D21 -0.51737 0.00540 0.00799 0.08994 0.09749 -0.41988 D22 -2.59577 0.00644 0.00941 0.09989 0.10947 -2.48630 D23 1.68847 0.01202 0.01759 0.13501 0.15172 1.84019 D24 2.62564 0.00530 0.00807 0.09491 0.10241 2.72805 D25 0.54724 0.00634 0.00949 0.10486 0.11438 0.66162 D26 -1.45170 0.01192 0.01767 0.13998 0.15664 -1.29507 D27 -0.01776 -0.00025 -0.00149 -0.00237 -0.00383 -0.02159 D28 -3.13125 0.00010 0.00089 -0.00026 0.00053 -3.13072 D29 3.08996 -0.00115 -0.00441 -0.01039 -0.01454 3.07542 D30 -0.02353 -0.00080 -0.00202 -0.00829 -0.01018 -0.03371 D31 0.93188 -0.00541 -0.00314 -0.02782 -0.03214 0.89974 D32 -1.17287 0.00264 -0.00401 0.02293 0.01629 -1.15657 D33 3.07033 -0.00262 0.00077 -0.01982 -0.02076 3.04957 D34 -2.92292 0.00484 0.01195 0.08044 0.09450 -2.82843 D35 1.25552 0.01289 0.01108 0.13120 0.14292 1.39844 D36 -0.78448 0.00762 0.01586 0.08844 0.10587 -0.67860 D37 1.11305 -0.00304 -0.00956 -0.01581 -0.02570 1.08734 D38 -2.96395 -0.00480 0.00004 -0.03414 -0.03478 -2.99872 D39 -0.92296 0.00036 -0.00442 -0.01024 -0.01495 -0.93792 D40 1.33740 -0.00013 0.00669 -0.00128 0.00488 1.34227 D41 -2.93665 -0.00541 0.00002 -0.02807 -0.02624 -2.96288 D42 -2.81638 0.00699 0.00959 0.05112 0.05993 -2.75645 D43 -0.80724 0.00170 0.00292 0.02432 0.02881 -0.77842 D44 -0.70830 0.00312 0.01069 0.02196 0.03087 -0.67743 D45 1.30084 -0.00216 0.00402 -0.00484 -0.00024 1.30060 D46 -1.34162 0.00728 -0.00149 0.00718 0.00395 -1.33767 D47 3.13953 -0.01044 -0.00615 -0.08999 -0.09413 3.04540 Item Value Threshold Converged? Maximum Force 0.055548 0.000450 NO RMS Force 0.009780 0.000300 NO Maximum Displacement 0.452517 0.001800 NO RMS Displacement 0.082472 0.001200 NO Predicted change in Energy=-4.038309D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204470 -0.560805 -1.621050 2 6 0 -0.443668 0.486157 -1.100267 3 6 0 -2.073160 0.746575 0.675894 4 6 0 -2.804278 -0.344329 0.193578 5 6 0 -2.353612 -1.003619 -0.953681 6 1 0 -0.886370 -1.056169 -2.535046 7 1 0 0.445097 0.832729 -1.619960 8 1 0 -3.728929 -0.653665 0.670932 9 1 0 -2.916161 -1.846832 -1.347018 10 6 0 -0.834837 1.107275 0.101099 11 6 0 0.260584 1.458503 1.152969 12 1 0 1.103617 2.033215 0.713857 13 1 0 0.634604 0.465565 1.491152 14 6 0 -2.521104 1.596419 1.814229 15 1 0 -3.625882 1.561806 1.949985 16 1 0 -2.253200 2.678526 1.621560 17 16 0 -1.466308 1.088674 3.169730 18 8 0 -0.194443 2.163840 2.243669 19 8 0 -1.929370 1.644402 4.389133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395050 0.000000 3 C 2.782052 2.424419 0.000000 4 C 2.428811 2.817130 1.399012 0.000000 5 C 1.400711 2.426686 2.407768 1.397844 0.000000 6 H 1.087181 2.152521 3.868913 3.410348 2.157840 7 H 2.159401 1.086322 3.408810 3.902925 3.413044 8 H 3.410967 3.902471 2.168471 1.085604 2.157159 9 H 2.158435 3.408364 3.395376 2.154871 1.087282 10 C 2.425885 1.407864 1.412068 2.448347 2.806263 11 C 3.730841 2.553136 2.486122 3.682936 4.163417 12 H 4.184256 2.842275 3.427651 4.603808 4.894433 13 H 3.757849 2.806875 2.841760 3.763713 4.130998 14 C 4.264772 3.747360 1.489528 2.544248 3.801260 15 H 4.808430 4.537349 2.167684 2.719071 4.078156 16 H 4.701875 3.935636 2.158503 3.388285 4.494457 17 S 5.073551 4.431895 2.589309 3.563866 4.708240 18 O 4.835277 3.749486 2.827745 4.159931 4.991779 19 O 6.442881 5.803650 3.822946 4.724743 5.978098 6 7 8 9 10 6 H 0.000000 7 H 2.485583 0.000000 8 H 4.303539 4.987990 0.000000 9 H 2.481251 4.307272 2.481202 0.000000 10 C 3.410631 2.162325 3.435314 3.893032 0.000000 11 C 4.608746 2.848644 4.539805 5.221770 1.558763 12 H 4.905070 2.705830 5.529436 5.954879 2.233930 13 H 4.565009 3.138430 4.578849 5.100031 2.122098 14 C 5.350212 4.601654 2.798007 4.691005 2.453074 15 H 5.871475 5.463417 2.560255 4.795075 3.378595 16 H 5.752699 4.603828 3.766293 5.452599 2.606221 17 S 6.122185 5.163343 3.794626 5.578555 3.132986 18 O 5.803735 4.136242 4.785857 6.032104 2.473266 19 O 7.505011 6.511997 4.727001 6.787186 4.457998 11 12 13 14 15 11 C 0.000000 12 H 1.110773 0.000000 13 H 1.113636 1.811543 0.000000 14 C 2.862529 3.813163 3.367745 0.000000 15 H 3.968693 4.911048 4.423122 1.113625 0.000000 16 H 2.833221 3.536746 3.640552 1.131304 1.799773 17 S 2.680719 3.678041 2.760384 1.791028 2.524953 18 O 1.376291 2.010559 2.034144 2.433051 3.496208 19 O 3.911932 4.780987 4.044986 2.642458 2.972274 16 17 18 19 16 H 0.000000 17 S 2.354497 0.000000 18 O 2.211425 1.905574 0.000000 19 O 2.972160 1.417816 2.807633 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 -3.145432 0.133507 -0.242290 2 6 0 -2.247349 1.141816 0.108319 3 6 0 -0.526506 -0.538570 0.412964 4 6 0 -1.406327 -1.544642 -0.000520 5 6 0 -2.716746 -1.196382 -0.340350 6 1 0 -4.177974 0.386078 -0.470381 7 1 0 -2.580539 2.172643 0.188790 8 1 0 -1.097654 -2.585263 -0.019591 9 1 0 -3.415645 -1.968025 -0.653862 10 6 0 -0.901769 0.822090 0.371508 11 6 0 0.212651 1.758121 -0.186754 12 1 0 0.043124 2.824403 0.074245 13 1 0 0.134816 1.637318 -1.291079 14 6 0 0.850918 -0.806724 0.912454 15 1 0 0.952573 -1.838254 1.319607 16 1 0 1.103116 -0.099326 1.758524 17 16 0 1.905073 -0.304629 -0.445648 18 8 0 1.489232 1.434484 0.212968 19 8 0 3.240814 -0.718335 -0.211454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2631839 0.7181252 0.5845685 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 341.3019437473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 -0.020909 -0.000192 0.018577 Ang= -3.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326250955393E-01 A.U. after 18 cycles NFock= 17 Conv=0.48D-08 -V/T= 0.9990 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 -0.004154634 0.000028505 -0.001226576 2 6 -0.000754815 0.010656678 0.005344389 3 6 -0.004126768 0.008165362 -0.000901542 4 6 -0.002086937 0.007687909 -0.006225443 5 6 0.000520961 0.000583496 -0.002626782 6 1 -0.000114217 -0.000117783 -0.001225717 7 1 0.002375922 -0.001546636 0.000803092 8 1 -0.000187833 -0.000127113 0.001307264 9 1 0.000287486 -0.001523124 0.000253389 10 6 0.021500043 -0.032495242 0.016416040 11 6 -0.002584667 -0.003481948 -0.029971742 12 1 -0.003602960 0.001916121 0.001898292 13 1 0.005121048 -0.000794498 -0.002730713 14 6 -0.018356809 -0.000994026 -0.005895961 15 1 0.007491739 0.000355985 0.004154751 16 1 -0.008074742 -0.002391088 -0.002459844 17 16 0.031812078 0.003271217 -0.041464719 18 8 -0.019560902 -0.004963128 0.036987695 19 8 -0.005503993 0.015769315 0.027564127 ------------------------------------------------------------------- Cartesian Forces: Max 0.041464719 RMS 0.012710570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031685282 RMS 0.005914797 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.34D-02 DEPred=-4.04D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 7.07D-01 DXNew= 8.4853D-01 2.1219D+00 Trust test= 1.07D+00 RLast= 7.07D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00812 0.01232 0.01762 0.02136 0.02155 Eigenvalues --- 0.02157 0.02157 0.02159 0.02161 0.02297 Eigenvalues --- 0.02505 0.04727 0.04877 0.05659 0.06174 Eigenvalues --- 0.07722 0.08197 0.08633 0.10481 0.11013 Eigenvalues --- 0.11980 0.12723 0.15937 0.15982 0.15991 Eigenvalues --- 0.15995 0.16013 0.19500 0.20643 0.21987 Eigenvalues --- 0.22877 0.23297 0.26412 0.28150 0.28273 Eigenvalues --- 0.33629 0.33715 0.33725 0.33730 0.35432 Eigenvalues --- 0.37127 0.37230 0.37238 0.38557 0.40424 Eigenvalues --- 0.41016 0.42179 0.45676 0.46387 0.46468 Eigenvalues --- 0.48667 RFO step: Lambda=-1.20824161D-02 EMin= 8.11964046D-03 Quartic linear search produced a step of 0.62304. Iteration 1 RMS(Cart)= 0.09793000 RMS(Int)= 0.01373181 Iteration 2 RMS(Cart)= 0.01662436 RMS(Int)= 0.00213174 Iteration 3 RMS(Cart)= 0.00014064 RMS(Int)= 0.00213018 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00213018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63626 0.00307 -0.00852 0.01781 0.00924 2.64550 R2 2.64696 -0.00087 -0.00494 0.00259 -0.00369 2.64327 R3 2.05447 0.00105 -0.00212 0.00568 0.00356 2.05803 R4 2.05285 0.00107 -0.00476 0.00851 0.00375 2.05660 R5 2.66048 -0.00723 -0.02920 0.00638 -0.02152 2.63896 R6 2.64375 -0.00168 -0.00676 0.00269 -0.00399 2.63975 R7 2.66842 0.00435 -0.01581 0.03066 0.01785 2.68627 R8 2.81480 0.00334 0.00769 0.00016 0.00821 2.82301 R9 2.64154 0.00195 -0.00420 0.01155 0.00607 2.64762 R10 2.05149 0.00077 -0.00316 0.00540 0.00225 2.05374 R11 2.05467 0.00094 -0.00172 0.00474 0.00303 2.05769 R12 2.94563 -0.01133 -0.04302 -0.01649 -0.05994 2.88569 R13 2.09906 -0.00249 0.00280 -0.00920 -0.00640 2.09266 R14 2.10447 0.00160 0.01034 -0.00057 0.00977 2.11424 R15 2.60081 0.02122 0.02145 0.04926 0.07014 2.67095 R16 2.10445 -0.00694 0.00032 -0.02390 -0.02358 2.08087 R17 2.13786 -0.00378 0.00753 -0.01720 -0.00967 2.12818 R18 3.38455 0.00928 0.01775 0.04047 0.06000 3.44455 R19 3.60101 -0.02641 -0.31904 -0.00504 -0.32681 3.27420 R20 2.67928 0.03169 0.01847 0.06483 0.08330 2.76258 A1 2.10227 -0.00013 0.00004 -0.00215 -0.00194 2.10033 A2 2.09004 0.00013 -0.00030 0.00219 0.00179 2.09183 A3 2.09042 -0.00002 0.00013 0.00015 0.00017 2.09059 A4 2.10252 -0.00007 0.00571 -0.00627 -0.00200 2.10052 A5 2.09223 -0.00016 -0.00330 -0.00055 -0.00099 2.09124 A6 2.08840 0.00023 -0.00243 0.00689 0.00302 2.09141 A7 2.11431 -0.00213 -0.00489 -0.01355 -0.01632 2.09798 A8 2.15460 0.00097 0.01619 -0.01864 -0.00464 2.14996 A9 2.01426 0.00115 -0.01132 0.03233 0.02088 2.03514 A10 2.07401 0.00065 -0.00297 0.00986 0.00730 2.08130 A11 2.11263 -0.00109 0.00046 -0.00975 -0.00954 2.10310 A12 2.09566 0.00041 0.00228 -0.00001 0.00208 2.09774 A13 2.10184 -0.00060 -0.00267 0.00119 -0.00247 2.09937 A14 2.09125 0.00017 0.00065 -0.00073 0.00042 2.09168 A15 2.08964 0.00043 0.00194 -0.00029 0.00215 2.09179 A16 2.06953 0.00195 0.01010 0.00427 0.00881 2.07835 A17 2.07143 -0.00300 0.02272 -0.01351 0.00162 2.07305 A18 1.98139 0.00450 0.02099 0.05284 0.06731 2.04870 A19 1.96403 0.00123 -0.01634 0.02253 0.00726 1.97129 A20 1.81320 -0.00083 -0.02666 0.04431 0.01762 1.83082 A21 2.00195 0.00091 0.01615 -0.00035 0.01140 2.01335 A22 1.90336 -0.00092 -0.00329 -0.00470 -0.00904 1.89433 A23 1.87450 -0.00145 0.00543 -0.04790 -0.04241 1.83209 A24 1.90427 0.00105 0.02586 -0.01185 0.01639 1.92066 A25 1.95387 0.00468 0.02167 0.01563 0.03842 1.99229 A26 1.92236 -0.00110 -0.00377 -0.00974 -0.01392 1.90844 A27 1.81268 -0.00349 -0.01101 0.00319 -0.01008 1.80260 A28 1.86024 -0.00256 -0.01508 -0.01651 -0.03147 1.82877 A29 2.07508 0.00322 0.02245 -0.01755 0.00304 2.07812 A30 1.83443 -0.00126 -0.01649 0.02555 0.01151 1.84594 A31 1.43571 0.00814 0.05022 0.07525 0.12622 1.56194 A32 1.92565 0.00262 0.03309 -0.02537 0.01209 1.93774 A33 1.99852 -0.00648 -0.03095 -0.04223 -0.07736 1.92116 A34 1.89298 -0.00074 0.01506 0.00744 0.01968 1.91266 D1 -3.13678 -0.00060 0.00072 -0.00463 -0.00410 -3.14088 D2 -0.00484 -0.00027 -0.00271 0.00301 -0.00017 -0.00501 D3 0.03744 -0.00007 0.00646 -0.01128 -0.00485 0.03259 D4 -3.11381 0.00026 0.00303 -0.00363 -0.00093 -3.11473 D5 0.07609 0.00120 0.01362 0.00068 0.01405 0.09014 D6 -3.09800 0.00117 0.01092 0.00690 0.01801 -3.07999 D7 -3.09814 0.00068 0.00787 0.00736 0.01483 -3.08330 D8 0.01096 0.00065 0.00517 0.01358 0.01879 0.02976 D9 -0.11714 -0.00195 -0.01955 -0.00714 -0.02558 -0.14271 D10 2.40830 0.00551 0.06820 0.08584 0.15320 2.56150 D11 3.01488 -0.00162 -0.02294 0.00037 -0.02170 2.99318 D12 -0.74287 0.00583 0.06481 0.09335 0.15708 -0.58579 D13 -0.10425 -0.00202 -0.01937 -0.00318 -0.02199 -0.12623 D14 3.08239 -0.00131 -0.01266 -0.00575 -0.01818 3.06420 D15 3.04403 -0.00190 -0.01613 -0.02971 -0.04477 2.99926 D16 -0.05253 -0.00119 -0.00943 -0.03228 -0.04097 -0.09349 D17 0.17345 0.00314 0.03103 0.00664 0.03641 0.20985 D18 -2.38226 -0.00145 -0.05341 -0.06033 -0.11813 -2.50039 D19 -2.97432 0.00303 0.02806 0.03097 0.05765 -2.91667 D20 0.75316 -0.00157 -0.05638 -0.03600 -0.09689 0.65628 D21 -0.41988 0.00637 0.06074 0.14035 0.19971 -0.22016 D22 -2.48630 0.00732 0.06820 0.15748 0.22439 -2.26191 D23 1.84019 0.01095 0.09453 0.13074 0.22186 2.06205 D24 2.72805 0.00650 0.06380 0.11536 0.17782 2.90587 D25 0.66162 0.00745 0.07126 0.13249 0.20250 0.86412 D26 -1.29507 0.01108 0.09759 0.10575 0.19996 -1.09510 D27 -0.02159 0.00014 -0.00239 0.00013 -0.00184 -0.02343 D28 -3.13072 0.00018 0.00033 -0.00608 -0.00577 -3.13649 D29 3.07542 -0.00061 -0.00906 0.00241 -0.00594 3.06947 D30 -0.03371 -0.00057 -0.00634 -0.00380 -0.00987 -0.04358 D31 0.89974 -0.00048 -0.02002 0.01309 -0.00905 0.89069 D32 -1.15657 0.00050 0.01015 -0.01910 -0.01269 -1.16926 D33 3.04957 -0.00072 -0.01293 -0.03378 -0.05164 2.99792 D34 -2.82843 0.00592 0.05888 0.08662 0.14752 -2.68091 D35 1.39844 0.00691 0.08905 0.05442 0.14388 1.54232 D36 -0.67860 0.00569 0.06596 0.03975 0.10493 -0.57368 D37 1.08734 -0.00373 -0.01601 -0.05830 -0.07467 1.01267 D38 -2.99872 -0.00261 -0.02167 -0.06699 -0.09044 -3.08916 D39 -0.93792 -0.00395 -0.00932 -0.10578 -0.11606 -1.05398 D40 1.34227 -0.00137 0.00304 -0.06629 -0.06591 1.27636 D41 -2.96288 -0.00544 -0.01635 -0.08567 -0.10023 -3.06312 D42 -2.75645 0.00414 0.03734 -0.05484 -0.02080 -2.77725 D43 -0.77842 0.00007 0.01795 -0.07423 -0.05512 -0.83354 D44 -0.67743 0.00182 0.01923 -0.06711 -0.05079 -0.72822 D45 1.30060 -0.00225 -0.00015 -0.08649 -0.08511 1.21549 D46 -1.33767 0.00324 0.00246 0.04584 0.04659 -1.29108 D47 3.04540 -0.00311 -0.05865 0.04148 -0.01252 3.03288 Item Value Threshold Converged? Maximum Force 0.031685 0.000450 NO RMS Force 0.005915 0.000300 NO Maximum Displacement 0.442645 0.001800 NO RMS Displacement 0.104931 0.001200 NO Predicted change in Energy=-2.611862D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205197 -0.548711 -1.638110 2 6 0 -0.411803 0.436572 -1.038469 3 6 0 -2.091332 0.691244 0.697861 4 6 0 -2.843556 -0.346639 0.142630 5 6 0 -2.386721 -0.975548 -1.023019 6 1 0 -0.886231 -1.006650 -2.573318 7 1 0 0.507174 0.769278 -1.517219 8 1 0 -3.795218 -0.634160 0.581712 9 1 0 -2.967760 -1.782458 -1.466819 10 6 0 -0.805270 1.000307 0.177067 11 6 0 0.271468 1.427024 1.172260 12 1 0 1.048363 2.072033 0.717612 13 1 0 0.751238 0.472276 1.503928 14 6 0 -2.576165 1.537917 1.829117 15 1 0 -3.649834 1.426940 2.046938 16 1 0 -2.447747 2.624741 1.563379 17 16 0 -1.365438 1.204750 3.150352 18 8 0 -0.193486 2.150710 2.293782 19 8 0 -1.744376 1.878640 4.391084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399938 0.000000 3 C 2.789173 2.429099 0.000000 4 C 2.428186 2.814576 1.396898 0.000000 5 C 1.398758 2.427884 2.413893 1.401058 0.000000 6 H 1.089065 2.159568 3.877593 3.412201 2.157745 7 H 2.164237 1.088307 3.415392 3.902276 3.415153 8 H 3.412201 3.901147 2.161808 1.086794 2.162307 9 H 2.158263 3.411816 3.401936 2.160400 1.088884 10 C 2.419559 1.396475 1.421514 2.443370 2.800927 11 C 3.739285 2.516978 2.519772 3.729530 4.202091 12 H 4.182853 2.809028 3.429964 4.618183 4.910941 13 H 3.839591 2.796019 2.962751 3.930178 4.281173 14 C 4.272614 3.757722 1.493873 2.543086 3.806320 15 H 4.843452 4.580984 2.188649 2.724345 4.097809 16 H 4.675924 3.962672 2.148154 3.317272 4.433425 17 S 5.101928 4.364143 2.608701 3.692971 4.818064 18 O 4.875470 3.753642 2.877294 4.229312 5.058155 19 O 6.521804 5.773678 3.894892 4.920307 6.153983 6 7 8 9 10 6 H 0.000000 7 H 2.492156 0.000000 8 H 4.307571 4.988559 0.000000 9 H 2.481730 4.311503 2.489930 0.000000 10 C 3.405738 2.155572 3.431473 3.888766 0.000000 11 C 4.614368 2.778756 4.597300 5.268596 1.527043 12 H 4.904199 2.642826 5.549975 5.979806 2.208335 13 H 4.635997 3.045507 4.769166 5.266888 2.112367 14 C 5.358371 4.614732 2.785683 4.694830 2.480798 15 H 5.908183 5.515111 2.533013 4.807488 3.430740 16 H 5.721678 4.654502 3.660572 5.373632 2.694138 17 S 6.154700 5.048023 3.985390 5.727924 3.032492 18 O 5.842729 4.113759 4.864068 6.108070 2.485596 19 O 7.587108 6.419362 5.003142 7.015364 4.405829 11 12 13 14 15 11 C 0.000000 12 H 1.107387 0.000000 13 H 1.118806 1.807152 0.000000 14 C 2.924512 3.828567 3.508980 0.000000 15 H 4.017670 4.925070 4.536042 1.101149 0.000000 16 H 2.996937 3.639175 3.856183 1.126186 1.764531 17 S 2.577153 3.535087 2.779846 1.822779 2.546637 18 O 1.413406 2.008156 2.081709 2.503714 3.539932 19 O 3.824711 4.618570 4.067138 2.715077 3.054477 16 17 18 19 16 H 0.000000 17 S 2.388776 0.000000 18 O 2.416586 1.732635 0.000000 19 O 3.007876 1.461895 2.622586 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 -3.162435 0.272282 -0.182026 2 6 0 -2.166526 1.206181 0.127527 3 6 0 -0.566356 -0.610257 0.328839 4 6 0 -1.542267 -1.532053 -0.057444 5 6 0 -2.841303 -1.081424 -0.326522 6 1 0 -4.187257 0.605016 -0.340429 7 1 0 -2.416305 2.259380 0.240648 8 1 0 -1.310916 -2.592867 -0.105098 9 1 0 -3.610839 -1.792162 -0.623732 10 6 0 -0.846780 0.782998 0.298780 11 6 0 0.285340 1.718387 -0.119805 12 1 0 0.182287 2.736905 0.302460 13 1 0 0.206023 1.785480 -1.233777 14 6 0 0.791990 -1.009145 0.805747 15 1 0 0.891597 -2.081221 1.036529 16 1 0 1.015502 -0.484252 1.776738 17 16 0 1.905444 -0.261877 -0.428892 18 8 0 1.583977 1.299856 0.249100 19 8 0 3.295125 -0.640865 -0.179306 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3754458 0.7033791 0.5747867 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 340.9158473441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999486 -0.028617 0.000052 0.014478 Ang= -3.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.545110709726E-01 A.U. after 18 cycles NFock= 17 Conv=0.37D-08 -V/T= 0.9984 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 -0.003396170 -0.000426594 -0.000862223 2 6 -0.000113174 0.003400184 -0.001067386 3 6 -0.000050261 0.008135552 0.002117971 4 6 -0.001524269 0.007066782 -0.004944802 5 6 0.001652729 0.000966242 -0.002066278 6 1 -0.000081883 0.000616615 -0.000184907 7 1 0.001538979 -0.002262077 0.000528476 8 1 -0.000135380 -0.000470938 0.000597152 9 1 0.000156161 -0.000471605 0.000497131 10 6 0.004291983 -0.019807485 0.015589833 11 6 -0.000498440 0.000667524 -0.015786428 12 1 -0.001424792 0.002816846 0.001488452 13 1 0.002262734 0.003401712 0.001068990 14 6 -0.001329010 0.002661204 -0.006337077 15 1 0.004345024 -0.002623893 0.004660105 16 1 -0.005346383 -0.003454855 -0.000738584 17 16 -0.008676884 -0.008334394 0.009855499 18 8 0.006738837 0.006055322 0.002221134 19 8 0.001590199 0.002063860 -0.006637059 ------------------------------------------------------------------- Cartesian Forces: Max 0.019807485 RMS 0.005365221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009634292 RMS 0.002474609 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.19D-02 DEPred=-2.61D-02 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-01 DXNew= 1.4270D+00 2.3430D+00 Trust test= 8.38D-01 RLast= 7.81D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00761 0.01169 0.01682 0.01988 0.02141 Eigenvalues --- 0.02155 0.02157 0.02157 0.02159 0.02164 Eigenvalues --- 0.02321 0.04558 0.05350 0.05796 0.07466 Eigenvalues --- 0.07932 0.08568 0.08812 0.10928 0.11317 Eigenvalues --- 0.12545 0.12879 0.15977 0.15994 0.15995 Eigenvalues --- 0.16015 0.16827 0.19319 0.21686 0.21987 Eigenvalues --- 0.23171 0.23582 0.26002 0.28108 0.28482 Eigenvalues --- 0.33341 0.33715 0.33725 0.33727 0.34391 Eigenvalues --- 0.37031 0.37230 0.37248 0.38269 0.40307 Eigenvalues --- 0.41876 0.42735 0.45673 0.46391 0.46520 Eigenvalues --- 0.48738 RFO step: Lambda=-1.16726631D-02 EMin= 7.60542297D-03 Quartic linear search produced a step of 0.24041. Iteration 1 RMS(Cart)= 0.09407568 RMS(Int)= 0.00489928 Iteration 2 RMS(Cart)= 0.00688578 RMS(Int)= 0.00205772 Iteration 3 RMS(Cart)= 0.00002504 RMS(Int)= 0.00205764 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00205764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64550 0.00069 0.00222 -0.00255 -0.00020 2.64530 R2 2.64327 -0.00286 -0.00089 -0.00872 -0.01070 2.63257 R3 2.05803 -0.00012 0.00086 -0.00036 0.00049 2.05853 R4 2.05660 0.00038 0.00090 0.00062 0.00152 2.05812 R5 2.63896 0.00154 -0.00517 -0.00241 -0.00634 2.63261 R6 2.63975 -0.00139 -0.00096 -0.00381 -0.00495 2.63481 R7 2.68627 -0.00028 0.00429 -0.00303 0.00323 2.68951 R8 2.82301 -0.00373 0.00197 -0.00530 -0.00387 2.81914 R9 2.64762 0.00039 0.00146 -0.00085 -0.00068 2.64693 R10 2.05374 0.00048 0.00054 0.00162 0.00216 2.05590 R11 2.05769 0.00006 0.00073 0.00039 0.00112 2.05881 R12 2.88569 -0.00333 -0.01441 -0.01763 -0.03133 2.85436 R13 2.09266 0.00003 -0.00154 -0.00171 -0.00325 2.08941 R14 2.11424 -0.00162 0.00235 -0.00678 -0.00443 2.10980 R15 2.67095 0.00499 0.01686 0.01136 0.02872 2.69967 R16 2.08087 -0.00305 -0.00567 -0.00941 -0.01508 2.06579 R17 2.12818 -0.00377 -0.00233 -0.01279 -0.01512 2.11306 R18 3.44455 0.00054 0.01442 0.00127 0.01593 3.46048 R19 3.27420 0.00963 -0.07857 0.15256 0.07257 3.34678 R20 2.76258 -0.00509 0.02003 0.00083 0.02086 2.78344 A1 2.10033 -0.00046 -0.00047 -0.00398 -0.00406 2.09627 A2 2.09183 -0.00008 0.00043 -0.00001 0.00020 2.09203 A3 2.09059 0.00054 0.00004 0.00432 0.00413 2.09471 A4 2.10052 -0.00123 -0.00048 -0.00522 -0.00711 2.09341 A5 2.09124 0.00079 -0.00024 0.00164 0.00418 2.09542 A6 2.09141 0.00043 0.00073 0.00350 0.00279 2.09420 A7 2.09798 -0.00052 -0.00392 -0.01263 -0.01341 2.08458 A8 2.14996 -0.00187 -0.00112 -0.02144 -0.02311 2.12685 A9 2.03514 0.00238 0.00502 0.03364 0.03542 2.07055 A10 2.08130 0.00142 0.00175 0.01026 0.01200 2.09331 A11 2.10310 -0.00078 -0.00229 -0.00511 -0.00744 2.09566 A12 2.09774 -0.00064 0.00050 -0.00459 -0.00412 2.09363 A13 2.09937 -0.00021 -0.00059 -0.00065 -0.00217 2.09720 A14 2.09168 0.00034 0.00010 0.00177 0.00233 2.09401 A15 2.09179 -0.00012 0.00052 -0.00104 -0.00007 2.09172 A16 2.07835 -0.00109 0.00212 0.00721 0.00388 2.08222 A17 2.07305 -0.00103 0.00039 0.00307 -0.00680 2.06626 A18 2.04870 0.00413 0.01618 0.05707 0.06471 2.11341 A19 1.97129 0.00216 0.00175 0.00036 0.00184 1.97313 A20 1.83082 0.00381 0.00424 0.02805 0.03281 1.86363 A21 2.01335 -0.00312 0.00274 -0.00796 -0.00694 2.00642 A22 1.89433 -0.00072 -0.00217 0.00143 -0.00106 1.89326 A23 1.83209 -0.00063 -0.01020 -0.01713 -0.02765 1.80444 A24 1.92066 -0.00156 0.00394 -0.00448 0.00043 1.92110 A25 1.99229 0.00310 0.00924 0.01044 0.02198 2.01427 A26 1.90844 -0.00142 -0.00335 -0.00173 -0.00549 1.90294 A27 1.80260 0.00005 -0.00242 0.02077 0.01472 1.81733 A28 1.82877 -0.00037 -0.00757 -0.00240 -0.01022 1.81855 A29 2.07812 -0.00288 0.00073 -0.04850 -0.04792 2.03020 A30 1.84594 0.00141 0.00277 0.02448 0.02945 1.87540 A31 1.56194 -0.00103 0.03034 -0.01864 0.01223 1.57416 A32 1.93774 -0.00358 0.00291 -0.02461 -0.02014 1.91759 A33 1.92116 -0.00205 -0.01860 -0.02251 -0.04089 1.88027 A34 1.91266 -0.00064 0.00473 0.00164 0.00453 1.91720 D1 -3.14088 0.00025 -0.00098 0.01926 0.01720 -3.12368 D2 -0.00501 0.00003 -0.00004 0.00475 0.00395 -0.00107 D3 0.03259 0.00005 -0.00117 0.00711 0.00541 0.03800 D4 -3.11473 -0.00017 -0.00022 -0.00741 -0.00784 -3.12258 D5 0.09014 0.00019 0.00338 -0.00107 0.00232 0.09245 D6 -3.07999 0.00031 0.00433 0.00230 0.00692 -3.07306 D7 -3.08330 0.00038 0.00357 0.01100 0.01405 -3.06925 D8 0.02976 0.00050 0.00452 0.01436 0.01866 0.04842 D9 -0.14271 -0.00027 -0.00615 0.00101 -0.00362 -0.14634 D10 2.56150 0.00574 0.03683 0.18275 0.21599 2.77749 D11 2.99318 -0.00050 -0.00522 -0.01346 -0.01691 2.97626 D12 -0.58579 0.00552 0.03776 0.16828 0.20269 -0.38310 D13 -0.12623 -0.00020 -0.00529 0.01736 0.01158 -0.11466 D14 3.06420 -0.00040 -0.00437 0.00423 -0.00040 3.06380 D15 2.99926 -0.00055 -0.01076 -0.01518 -0.02576 2.97350 D16 -0.09349 -0.00075 -0.00985 -0.02831 -0.03774 -0.13123 D17 0.20985 0.00019 0.00875 -0.01344 -0.00554 0.20431 D18 -2.50039 -0.00449 -0.02840 -0.17950 -0.21307 -2.71346 D19 -2.91667 0.00056 0.01386 0.01748 0.03110 -2.88557 D20 0.65628 -0.00412 -0.02329 -0.14858 -0.17644 0.47984 D21 -0.22016 0.00459 0.04801 0.14985 0.19737 -0.02279 D22 -2.26191 0.00410 0.05394 0.14755 0.20040 -2.06151 D23 2.06205 0.00305 0.05334 0.11064 0.16204 2.22409 D24 2.90587 0.00423 0.04275 0.11802 0.15991 3.06578 D25 0.86412 0.00374 0.04868 0.11572 0.16294 1.02706 D26 -1.09510 0.00268 0.04807 0.07881 0.12458 -0.97052 D27 -0.02343 -0.00016 -0.00044 -0.00966 -0.00966 -0.03309 D28 -3.13649 -0.00029 -0.00139 -0.01307 -0.01430 3.13239 D29 3.06947 0.00003 -0.00143 0.00341 0.00220 3.07168 D30 -0.04358 -0.00009 -0.00237 0.00000 -0.00244 -0.04602 D31 0.89069 0.00062 -0.00218 -0.01611 -0.02030 0.87039 D32 -1.16926 -0.00201 -0.00305 -0.03544 -0.04096 -1.21023 D33 2.99792 -0.00091 -0.01242 -0.04511 -0.06109 2.93684 D34 -2.68091 0.00526 0.03546 0.15043 0.18788 -2.49303 D35 1.54232 0.00263 0.03459 0.13109 0.16722 1.70954 D36 -0.57368 0.00373 0.02523 0.12143 0.14709 -0.42658 D37 1.01267 -0.00166 -0.01795 -0.05482 -0.07201 0.94066 D38 -3.08916 -0.00141 -0.02174 -0.07270 -0.09452 3.09950 D39 -1.05398 -0.00335 -0.02790 -0.08247 -0.11023 -1.16421 D40 1.27636 -0.00085 -0.01585 -0.02072 -0.03833 1.23803 D41 -3.06312 -0.00400 -0.02410 -0.05613 -0.08018 3.13989 D42 -2.77725 0.00129 -0.00500 -0.02351 -0.03075 -2.80800 D43 -0.83354 -0.00186 -0.01325 -0.05893 -0.07260 -0.90614 D44 -0.72822 0.00015 -0.01221 -0.03710 -0.05080 -0.77901 D45 1.21549 -0.00300 -0.02046 -0.07252 -0.09264 1.12285 D46 -1.29108 -0.00121 0.01120 -0.00871 0.00421 -1.28687 D47 3.03288 0.00333 -0.00301 0.02815 0.02661 3.05949 Item Value Threshold Converged? Maximum Force 0.009634 0.000450 NO RMS Force 0.002475 0.000300 NO Maximum Displacement 0.309097 0.001800 NO RMS Displacement 0.095560 0.001200 NO Predicted change in Energy=-9.854464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210275 -0.557170 -1.643045 2 6 0 -0.373842 0.345637 -0.976074 3 6 0 -2.077948 0.637650 0.732103 4 6 0 -2.874778 -0.315313 0.098904 5 6 0 -2.429635 -0.926995 -1.079928 6 1 0 -0.897521 -0.984818 -2.594849 7 1 0 0.571204 0.645802 -1.426580 8 1 0 -3.856134 -0.559079 0.500307 9 1 0 -3.049657 -1.677689 -1.568795 10 6 0 -0.759681 0.877558 0.252326 11 6 0 0.309153 1.442429 1.157873 12 1 0 0.983537 2.150779 0.642175 13 1 0 0.914805 0.577340 1.520212 14 6 0 -2.589400 1.466638 1.862030 15 1 0 -3.631805 1.289402 2.139508 16 1 0 -2.564311 2.544150 1.564243 17 16 0 -1.345851 1.233620 3.185891 18 8 0 -0.178642 2.198437 2.267563 19 8 0 -1.731112 2.009890 4.376903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399833 0.000000 3 C 2.796744 2.430456 0.000000 4 C 2.421457 2.801270 1.394280 0.000000 5 C 1.393094 2.420055 2.419763 1.400697 0.000000 6 H 1.089325 2.159811 3.885154 3.407945 2.155390 7 H 2.160479 1.089112 3.417307 3.889169 3.405715 8 H 3.405075 3.889032 2.155884 1.087936 2.160418 9 H 2.155087 3.406634 3.405751 2.160525 1.089477 10 C 2.419485 1.393118 1.423225 2.433128 2.796436 11 C 3.761941 2.494627 2.554839 3.787940 4.257098 12 H 4.167497 2.778442 3.416188 4.611220 4.907960 13 H 3.976088 2.818819 3.095371 4.144621 4.495445 14 C 4.275902 3.770965 1.491825 2.522975 3.796067 15 H 4.856063 4.605634 2.195459 2.704120 4.089303 16 H 4.662435 4.010589 2.136294 3.228024 4.365619 17 S 5.152081 4.365234 2.629111 3.777076 4.903066 18 O 4.893925 3.740609 2.898459 4.276819 5.103038 19 O 6.565123 5.767693 3.909975 5.001581 6.236203 6 7 8 9 10 6 H 0.000000 7 H 2.486147 0.000000 8 H 4.302864 4.976540 0.000000 9 H 2.482851 4.304587 2.486539 0.000000 10 C 3.404974 2.154922 3.422490 3.884553 0.000000 11 C 4.629310 2.717109 4.667766 5.333990 1.510464 12 H 4.883510 2.591277 5.548502 5.984330 2.193601 13 H 4.760104 2.967546 5.009342 5.508545 2.121690 14 C 5.360584 4.634452 2.749988 4.676451 2.507196 15 H 5.921362 5.549458 2.480763 4.784771 3.461238 16 H 5.703495 4.730772 3.525734 5.279717 2.784843 17 S 6.208013 5.029465 4.089945 5.829727 3.012670 18 O 5.856019 4.076719 4.924535 6.163175 2.478611 19 O 7.633379 6.390759 5.113053 7.119559 4.386114 11 12 13 14 15 11 C 0.000000 12 H 1.105667 0.000000 13 H 1.116460 1.803159 0.000000 14 C 2.982957 3.836922 3.631410 0.000000 15 H 4.064256 4.928018 4.643514 1.093168 0.000000 16 H 3.104147 3.686758 3.996815 1.118185 1.744954 17 S 2.625928 3.568995 2.883705 1.831207 2.514680 18 O 1.428603 1.998704 2.093350 2.551811 3.573105 19 O 3.853161 4.619239 4.148947 2.712262 3.022859 16 17 18 19 16 H 0.000000 17 S 2.414928 0.000000 18 O 2.511095 1.771038 0.000000 19 O 2.981729 1.472932 2.625839 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 -3.177785 0.305371 -0.147701 2 6 0 -2.139717 1.218734 0.070736 3 6 0 -0.572727 -0.630222 0.252447 4 6 0 -1.599878 -1.527965 -0.035712 5 6 0 -2.900079 -1.055516 -0.255303 6 1 0 -4.201557 0.662579 -0.252212 7 1 0 -2.361750 2.280237 0.171136 8 1 0 -1.399667 -2.597123 -0.056267 9 1 0 -3.699842 -1.757511 -0.488841 10 6 0 -0.826087 0.768514 0.182338 11 6 0 0.293510 1.752724 -0.061247 12 1 0 0.174186 2.693569 0.507146 13 1 0 0.279340 1.993665 -1.151305 14 6 0 0.773774 -1.091331 0.699499 15 1 0 0.887829 -2.173389 0.805126 16 1 0 0.973593 -0.693130 1.725094 17 16 0 1.934299 -0.260683 -0.447901 18 8 0 1.591556 1.296418 0.323161 19 8 0 3.320072 -0.631396 -0.113636 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3731034 0.6950419 0.5639824 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 339.9679084964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.010369 0.000592 0.003914 Ang= -1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.637801830766E-01 A.U. after 17 cycles NFock= 16 Conv=0.97D-08 -V/T= 0.9981 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 0.000293124 -0.000733422 -0.002566171 2 6 0.000668342 0.000719558 -0.003112300 3 6 0.004803565 0.006607292 0.001256499 4 6 -0.003258929 0.002364162 -0.002784739 5 6 -0.001616769 -0.001176410 -0.000799018 6 1 0.000138585 0.000337947 -0.000008829 7 1 0.001432846 -0.002403411 0.000705668 8 1 -0.000448699 -0.000420826 -0.000035679 9 1 -0.000262669 0.000091703 0.000263728 10 6 -0.004383759 -0.007029481 0.009342485 11 6 -0.003527609 0.003355492 0.001049634 12 1 -0.000060997 0.002701066 -0.000131042 13 1 0.000700605 0.003504166 0.001820995 14 6 0.007334051 0.000708804 -0.001723384 15 1 -0.000194843 -0.003719329 0.003401785 16 1 -0.002436750 -0.000479303 -0.000255714 17 16 -0.001334231 0.009582999 0.003961242 18 8 -0.001834310 -0.009016328 0.002818884 19 8 0.003988446 -0.004994679 -0.013204044 ------------------------------------------------------------------- Cartesian Forces: Max 0.013204044 RMS 0.003824958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014352311 RMS 0.002419046 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -9.27D-03 DEPred=-9.85D-03 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 7.13D-01 DXNew= 2.4000D+00 2.1388D+00 Trust test= 9.41D-01 RLast= 7.13D-01 DXMaxT set to 2.14D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00723 0.00800 0.01561 0.02013 0.02105 Eigenvalues --- 0.02155 0.02156 0.02157 0.02162 0.02241 Eigenvalues --- 0.02303 0.04569 0.05392 0.05919 0.07345 Eigenvalues --- 0.07685 0.08735 0.09344 0.11357 0.11759 Eigenvalues --- 0.12833 0.14123 0.15990 0.15994 0.15999 Eigenvalues --- 0.16012 0.17418 0.20605 0.21979 0.22364 Eigenvalues --- 0.23590 0.24111 0.26801 0.27955 0.28438 Eigenvalues --- 0.33530 0.33715 0.33725 0.33728 0.35282 Eigenvalues --- 0.37173 0.37230 0.37234 0.38645 0.41120 Eigenvalues --- 0.41642 0.42265 0.45933 0.46360 0.46751 Eigenvalues --- 0.48754 RFO step: Lambda=-8.97315988D-03 EMin= 7.23227539D-03 Quartic linear search produced a step of 0.65252. Iteration 1 RMS(Cart)= 0.11276570 RMS(Int)= 0.01225790 Iteration 2 RMS(Cart)= 0.01538371 RMS(Int)= 0.00233566 Iteration 3 RMS(Cart)= 0.00018550 RMS(Int)= 0.00233020 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00233020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64530 0.00220 -0.00013 0.00616 0.00646 2.65176 R2 2.63257 0.00178 -0.00698 0.00404 -0.00346 2.62911 R3 2.05853 -0.00009 0.00032 -0.00115 -0.00082 2.05770 R4 2.05812 0.00029 0.00099 0.00038 0.00138 2.05950 R5 2.63261 0.00509 -0.00414 0.01748 0.01428 2.64689 R6 2.63481 0.00317 -0.00323 0.00959 0.00590 2.64071 R7 2.68951 -0.00503 0.00211 -0.01206 -0.00966 2.67985 R8 2.81914 -0.00397 -0.00253 -0.01912 -0.02293 2.79621 R9 2.64693 0.00115 -0.00044 0.00251 0.00109 2.64802 R10 2.05590 0.00049 0.00141 0.00114 0.00255 2.05845 R11 2.05881 -0.00003 0.00073 -0.00086 -0.00013 2.05868 R12 2.85436 0.00209 -0.02044 0.00824 -0.01149 2.84287 R13 2.08941 0.00175 -0.00212 0.00926 0.00713 2.09654 R14 2.10980 -0.00174 -0.00289 -0.00360 -0.00649 2.10331 R15 2.69967 -0.00604 0.01874 -0.02328 -0.00325 2.69642 R16 2.06579 0.00165 -0.00984 0.00858 -0.00127 2.06452 R17 2.11306 -0.00045 -0.00987 0.00188 -0.00799 2.10508 R18 3.46048 -0.00436 0.01039 -0.01576 -0.00530 3.45518 R19 3.34678 -0.00885 0.04735 -0.16041 -0.11350 3.23328 R20 2.78344 -0.01435 0.01361 -0.05601 -0.04240 2.74104 A1 2.09627 -0.00064 -0.00265 -0.00182 -0.00414 2.09213 A2 2.09203 0.00002 0.00013 -0.00158 -0.00170 2.09033 A3 2.09471 0.00061 0.00269 0.00357 0.00601 2.10072 A4 2.09341 -0.00085 -0.00464 -0.00924 -0.01483 2.07858 A5 2.09542 0.00043 0.00273 0.00833 0.01290 2.10833 A6 2.09420 0.00042 0.00182 0.00118 0.00203 2.09623 A7 2.08458 0.00135 -0.00875 0.00810 0.00277 2.08734 A8 2.12685 -0.00091 -0.01508 -0.01191 -0.02451 2.10235 A9 2.07055 -0.00043 0.02311 0.00397 0.02058 2.09113 A10 2.09331 0.00037 0.00783 0.00522 0.01208 2.10539 A11 2.09566 0.00019 -0.00485 0.00073 -0.00379 2.09187 A12 2.09363 -0.00055 -0.00269 -0.00541 -0.00776 2.08587 A13 2.09720 -0.00067 -0.00141 -0.00315 -0.00558 2.09162 A14 2.09401 0.00073 0.00152 0.00504 0.00695 2.10096 A15 2.09172 -0.00005 -0.00004 -0.00146 -0.00112 2.09060 A16 2.08222 -0.00069 0.00253 -0.00541 -0.00831 2.07391 A17 2.06626 0.00155 -0.00443 0.00861 -0.00412 2.06213 A18 2.11341 -0.00054 0.04223 0.00342 0.03272 2.14613 A19 1.97313 0.00020 0.00120 -0.00026 0.00040 1.97353 A20 1.86363 0.00345 0.02141 0.03867 0.06066 1.92429 A21 2.00642 0.00012 -0.00453 0.00117 -0.00594 2.00048 A22 1.89326 -0.00030 -0.00069 0.00298 0.00097 1.89423 A23 1.80444 -0.00056 -0.01804 -0.01599 -0.03398 1.77046 A24 1.92110 -0.00324 0.00028 -0.02951 -0.02840 1.89270 A25 2.01427 0.00020 0.01434 -0.01076 0.00643 2.02069 A26 1.90294 0.00007 -0.00358 0.01490 0.01024 1.91319 A27 1.81733 0.00076 0.00961 0.01409 0.01759 1.83492 A28 1.81855 0.00061 -0.00667 0.00905 0.00232 1.82087 A29 2.03020 -0.00169 -0.03127 -0.03891 -0.06911 1.96109 A30 1.87540 0.00010 0.01922 0.01618 0.03749 1.91289 A31 1.57416 0.00049 0.00798 0.02104 0.02942 1.60359 A32 1.91759 -0.00234 -0.01314 -0.02310 -0.03508 1.88251 A33 1.88027 -0.00198 -0.02668 -0.03310 -0.05839 1.82187 A34 1.91720 -0.00003 0.00296 0.00650 0.00683 1.92403 D1 -3.12368 -0.00053 0.01122 -0.01764 -0.00763 -3.13131 D2 -0.00107 -0.00014 0.00258 -0.00149 0.00013 -0.00093 D3 0.03800 -0.00062 0.00353 -0.02738 -0.02437 0.01363 D4 -3.12258 -0.00024 -0.00512 -0.01123 -0.01660 -3.13918 D5 0.09245 -0.00053 0.00151 -0.03121 -0.02971 0.06275 D6 -3.07306 -0.00016 0.00452 -0.00995 -0.00497 -3.07804 D7 -3.06925 -0.00044 0.00917 -0.02151 -0.01296 -3.08221 D8 0.04842 -0.00007 0.01218 -0.00025 0.01177 0.06019 D9 -0.14634 0.00076 -0.00236 0.04954 0.04911 -0.09723 D10 2.77749 0.00234 0.14094 0.08331 0.22000 2.99749 D11 2.97626 0.00114 -0.01104 0.06558 0.05677 3.03303 D12 -0.38310 0.00272 0.13226 0.09935 0.22766 -0.15544 D13 -0.11466 0.00021 0.00755 0.03267 0.04010 -0.07456 D14 3.06380 0.00002 -0.00026 0.01556 0.01540 3.07920 D15 2.97350 0.00040 -0.01681 0.03631 0.01958 2.99308 D16 -0.13123 0.00021 -0.02462 0.01920 -0.00512 -0.13635 D17 0.20431 -0.00090 -0.00362 -0.06583 -0.07020 0.13412 D18 -2.71346 -0.00279 -0.13904 -0.10115 -0.24475 -2.95821 D19 -2.88557 -0.00106 0.02029 -0.06885 -0.04843 -2.93400 D20 0.47984 -0.00295 -0.11513 -0.10418 -0.22298 0.25686 D21 -0.02279 0.00312 0.12879 0.13762 0.26641 0.24362 D22 -2.06151 0.00218 0.13076 0.12233 0.25195 -1.80956 D23 2.22409 0.00166 0.10574 0.09043 0.19474 2.41883 D24 3.06578 0.00336 0.10434 0.14136 0.24531 -2.97210 D25 1.02706 0.00242 0.10632 0.12607 0.23085 1.25791 D26 -0.97052 0.00190 0.08129 0.09417 0.17364 -0.79688 D27 -0.03309 0.00020 -0.00631 0.01411 0.00844 -0.02465 D28 3.13239 -0.00018 -0.00933 -0.00721 -0.01625 3.11614 D29 3.07168 0.00040 0.00144 0.03133 0.03314 3.10482 D30 -0.04602 0.00003 -0.00159 0.01002 0.00845 -0.03758 D31 0.87039 0.00101 -0.01325 0.06045 0.04581 0.91620 D32 -1.21023 -0.00100 -0.02673 0.03156 0.00241 -1.20782 D33 2.93684 0.00051 -0.03986 0.03991 -0.00273 2.93410 D34 -2.49303 0.00261 0.12260 0.09372 0.21869 -2.27434 D35 1.70954 0.00060 0.10911 0.06483 0.17529 1.88483 D36 -0.42658 0.00211 0.09598 0.07318 0.17014 -0.25644 D37 0.94066 -0.00017 -0.04699 -0.00474 -0.05131 0.88935 D38 3.09950 -0.00025 -0.06168 -0.01586 -0.07770 3.02180 D39 -1.16421 -0.00231 -0.07193 -0.03373 -0.10468 -1.26889 D40 1.23803 0.00083 -0.02501 -0.01034 -0.03784 1.20019 D41 3.13989 -0.00140 -0.05232 -0.04068 -0.09371 3.04618 D42 -2.80800 0.00053 -0.02007 -0.04051 -0.06272 -2.87071 D43 -0.90614 -0.00171 -0.04737 -0.07084 -0.11858 -1.02472 D44 -0.77901 0.00036 -0.03315 -0.04077 -0.07579 -0.85481 D45 1.12285 -0.00188 -0.06045 -0.07110 -0.13166 0.99118 D46 -1.28687 -0.00082 0.00275 -0.01603 -0.01113 -1.29799 D47 3.05949 0.00174 0.01736 0.00534 0.02368 3.08317 Item Value Threshold Converged? Maximum Force 0.014352 0.000450 NO RMS Force 0.002419 0.000300 NO Maximum Displacement 0.401460 0.001800 NO RMS Displacement 0.124517 0.001200 NO Predicted change in Energy=-6.816116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.207542 -0.584283 -1.641054 2 6 0 -0.332268 0.227207 -0.903156 3 6 0 -2.065501 0.598610 0.754055 4 6 0 -2.914530 -0.247656 0.035917 5 6 0 -2.482729 -0.851003 -1.152817 6 1 0 -0.883184 -1.004437 -2.591812 7 1 0 0.660239 0.435819 -1.302110 8 1 0 -3.926026 -0.433086 0.395127 9 1 0 -3.147665 -1.527093 -1.689069 10 6 0 -0.726019 0.776460 0.323699 11 6 0 0.314209 1.477761 1.153925 12 1 0 0.866701 2.257768 0.590718 13 1 0 1.048498 0.742663 1.553019 14 6 0 -2.579537 1.379495 1.900996 15 1 0 -3.557963 1.076959 2.281397 16 1 0 -2.718281 2.442348 1.597686 17 16 0 -1.273539 1.270987 3.176008 18 8 0 -0.207323 2.233335 2.246218 19 8 0 -1.659433 2.126417 4.282020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403251 0.000000 3 C 2.805686 2.426600 0.000000 4 C 2.416476 2.788446 1.397404 0.000000 5 C 1.391265 2.418543 2.431381 1.401273 0.000000 6 H 1.088889 2.161484 3.893900 3.406471 2.157034 7 H 2.155017 1.089841 3.418183 3.877683 3.399478 8 H 3.399860 3.877709 2.157494 1.089285 2.157288 9 H 2.157608 3.409060 3.414462 2.160299 1.089406 10 C 2.437979 1.400676 1.418115 2.433354 2.813319 11 C 3.792052 2.492669 2.568233 3.827762 4.308951 12 H 4.166599 2.791481 3.373024 4.569755 4.891120 13 H 4.129479 2.864438 3.218087 4.357512 4.725556 14 C 4.276086 3.773759 1.479692 2.497671 3.782891 15 H 4.865165 4.611786 2.188387 2.685292 4.082522 16 H 4.683189 4.105377 2.130071 3.116690 4.297314 17 S 5.162409 4.314516 2.635366 3.854776 4.970283 18 O 4.904110 3.736137 2.889931 4.285991 5.122895 19 O 6.529541 5.679298 3.865958 5.024031 6.251424 6 7 8 9 10 6 H 0.000000 7 H 2.473828 0.000000 8 H 4.301992 4.966834 0.000000 9 H 2.493188 4.301499 2.479228 0.000000 10 C 3.420015 2.163563 3.421718 3.901534 0.000000 11 C 4.650334 2.690258 4.712399 5.394102 1.504384 12 H 4.881862 2.635322 5.499926 5.969735 2.191422 13 H 4.895240 2.897699 5.241086 5.768077 2.158999 14 C 5.361536 4.652586 2.714061 4.653987 2.507398 15 H 5.935892 5.571877 2.444120 4.765925 3.455834 16 H 5.727111 4.883582 3.342591 5.171421 2.892634 17 S 6.212703 4.948792 4.203910 5.916974 2.946184 18 O 5.860588 4.071162 4.936101 6.186511 2.467308 19 O 7.593048 6.278656 5.176528 7.156597 4.285085 11 12 13 14 15 11 C 0.000000 12 H 1.109442 0.000000 13 H 1.113025 1.804056 0.000000 14 C 2.990240 3.790085 3.699902 0.000000 15 H 4.052845 4.881635 4.675657 1.092498 0.000000 16 H 3.212997 3.728291 4.132741 1.113958 1.742646 17 S 2.579248 3.498298 2.881853 1.828404 2.461010 18 O 1.426882 1.973526 2.068747 2.544724 3.544748 19 O 3.755130 4.474855 4.085966 2.659654 2.950978 16 17 18 19 16 H 0.000000 17 S 2.439358 0.000000 18 O 2.601767 1.710976 0.000000 19 O 2.902864 1.450496 2.502908 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 -3.177777 0.372998 -0.136098 2 6 0 -2.088049 1.248255 -0.011466 3 6 0 -0.582889 -0.645185 0.182863 4 6 0 -1.668496 -1.508346 0.012127 5 6 0 -2.963183 -1.001372 -0.162025 6 1 0 -4.187018 0.774071 -0.215166 7 1 0 -2.271496 2.322162 0.017239 8 1 0 -1.511585 -2.586189 0.025352 9 1 0 -3.796044 -1.686133 -0.317751 10 6 0 -0.780592 0.755931 0.088867 11 6 0 0.355145 1.740705 0.029748 12 1 0 0.246189 2.574101 0.753930 13 1 0 0.439913 2.170109 -0.993605 14 6 0 0.747491 -1.177269 0.552271 15 1 0 0.873502 -2.257252 0.445925 16 1 0 0.941861 -0.982000 1.631620 17 16 0 1.938166 -0.234403 -0.465746 18 8 0 1.624926 1.206655 0.401821 19 8 0 3.275589 -0.618248 -0.055988 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4329039 0.6963255 0.5641125 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 340.8084823789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 -0.014489 0.000082 0.008802 Ang= -1.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691730578056E-01 A.U. after 17 cycles NFock= 16 Conv=0.74D-08 -V/T= 0.9980 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 0.004839543 0.002604919 0.000468692 2 6 -0.001053830 -0.001581061 -0.000484065 3 6 0.004662157 0.002097539 -0.004899254 4 6 -0.002165642 -0.002256766 -0.002836237 5 6 -0.002825299 -0.000817035 0.003206171 6 1 0.000185329 -0.000033881 0.000253406 7 1 0.000476439 -0.001073691 0.001023769 8 1 -0.000203043 0.000362080 -0.000371591 9 1 -0.000335795 0.000836707 -0.000403638 10 6 -0.003766954 -0.003405694 -0.004084554 11 6 0.002123929 0.003084952 0.000821663 12 1 0.000244268 0.000242743 -0.002682027 13 1 -0.000093664 0.000527062 -0.001109455 14 6 0.002548187 0.000827358 0.003526217 15 1 -0.002939800 -0.003128803 0.001262636 16 1 -0.000580276 0.000468350 0.000406098 17 16 -0.007046689 -0.006427134 -0.000257846 18 8 0.009006924 0.002224914 -0.004228286 19 8 -0.003075786 0.005447441 0.010388302 ------------------------------------------------------------------- Cartesian Forces: Max 0.010388302 RMS 0.003171637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011952066 RMS 0.002234769 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.39D-03 DEPred=-6.82D-03 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 8.73D-01 DXNew= 3.5969D+00 2.6198D+00 Trust test= 7.91D-01 RLast= 8.73D-01 DXMaxT set to 2.62D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00643 0.00748 0.01474 0.01917 0.02084 Eigenvalues --- 0.02154 0.02155 0.02158 0.02164 0.02232 Eigenvalues --- 0.02328 0.04635 0.05521 0.06178 0.07111 Eigenvalues --- 0.07314 0.08886 0.10358 0.11438 0.12248 Eigenvalues --- 0.13239 0.15610 0.15991 0.16000 0.16005 Eigenvalues --- 0.16043 0.18058 0.21095 0.21996 0.22642 Eigenvalues --- 0.23929 0.24451 0.26750 0.28152 0.28517 Eigenvalues --- 0.33591 0.33714 0.33725 0.33728 0.35578 Eigenvalues --- 0.37098 0.37178 0.37235 0.38987 0.41672 Eigenvalues --- 0.42330 0.44829 0.45880 0.46593 0.47541 Eigenvalues --- 0.49920 RFO step: Lambda=-3.45554435D-03 EMin= 6.42807194D-03 Quartic linear search produced a step of -0.00347. Iteration 1 RMS(Cart)= 0.05966165 RMS(Int)= 0.00126929 Iteration 2 RMS(Cart)= 0.00172535 RMS(Int)= 0.00036472 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00036472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65176 -0.00324 -0.00002 -0.00536 -0.00527 2.64649 R2 2.62911 0.00351 0.00001 0.00716 0.00742 2.63653 R3 2.05770 -0.00015 0.00000 -0.00040 -0.00039 2.05731 R4 2.05950 -0.00015 0.00000 -0.00003 -0.00003 2.05947 R5 2.64689 -0.00153 -0.00005 0.00075 0.00055 2.64745 R6 2.64071 0.00296 -0.00002 0.00958 0.00945 2.65016 R7 2.67985 -0.00063 0.00003 -0.00668 -0.00725 2.67260 R8 2.79621 0.00605 0.00008 0.01618 0.01609 2.81230 R9 2.64802 -0.00162 0.00000 -0.00294 -0.00280 2.64522 R10 2.05845 0.00000 -0.00001 0.00088 0.00087 2.05932 R11 2.05868 -0.00012 0.00000 -0.00019 -0.00019 2.05849 R12 2.84287 0.00327 0.00004 0.00986 0.00974 2.85261 R13 2.09654 0.00165 -0.00002 0.00555 0.00553 2.10207 R14 2.10331 -0.00081 0.00002 -0.00510 -0.00507 2.09824 R15 2.69642 0.00294 0.00001 -0.00137 -0.00120 2.69521 R16 2.06452 0.00394 0.00000 0.01113 0.01114 2.07566 R17 2.10508 0.00041 0.00003 -0.00059 -0.00056 2.10452 R18 3.45518 0.00107 0.00002 -0.00339 -0.00342 3.45176 R19 3.23328 0.01166 0.00039 0.06019 0.06109 3.29437 R20 2.74104 0.01195 0.00015 0.01375 0.01390 2.75494 A1 2.09213 0.00018 0.00001 -0.00104 -0.00113 2.09099 A2 2.09033 -0.00027 0.00001 -0.00141 -0.00136 2.08898 A3 2.10072 0.00009 -0.00002 0.00246 0.00250 2.10322 A4 2.07858 0.00035 0.00005 -0.00131 -0.00102 2.07756 A5 2.10833 -0.00006 -0.00004 0.00309 0.00250 2.11083 A6 2.09623 -0.00029 -0.00001 -0.00166 -0.00143 2.09480 A7 2.08734 -0.00079 -0.00001 -0.00175 -0.00191 2.08544 A8 2.10235 -0.00037 0.00009 -0.01396 -0.01285 2.08950 A9 2.09113 0.00120 -0.00007 0.01771 0.01633 2.10746 A10 2.10539 -0.00085 -0.00004 0.00201 0.00152 2.10691 A11 2.09187 0.00053 0.00001 0.00077 0.00100 2.09287 A12 2.08587 0.00032 0.00003 -0.00272 -0.00248 2.08339 A13 2.09162 0.00011 0.00002 -0.00053 -0.00059 2.09103 A14 2.10096 0.00002 -0.00002 0.00187 0.00189 2.10284 A15 2.09060 -0.00013 0.00000 -0.00134 -0.00131 2.08930 A16 2.07391 0.00157 0.00003 0.00474 0.00469 2.07860 A17 2.06213 -0.00174 0.00001 -0.01415 -0.01297 2.04916 A18 2.14613 0.00016 -0.00011 0.01039 0.00901 2.15514 A19 1.97353 -0.00150 0.00000 -0.01556 -0.01531 1.95822 A20 1.92429 -0.00075 -0.00021 0.00510 0.00510 1.92939 A21 2.00048 0.00028 0.00002 0.01158 0.01055 2.01102 A22 1.89423 0.00023 0.00000 -0.00293 -0.00301 1.89123 A23 1.77046 0.00166 0.00012 0.00955 0.01022 1.78068 A24 1.89270 0.00030 0.00010 -0.00826 -0.00800 1.88470 A25 2.02069 -0.00061 -0.00002 -0.01575 -0.01534 2.00535 A26 1.91319 -0.00094 -0.00004 0.00373 0.00366 1.91685 A27 1.83492 0.00205 -0.00006 0.02503 0.02399 1.85891 A28 1.82087 0.00071 -0.00001 0.00608 0.00600 1.82688 A29 1.96109 -0.00084 0.00024 -0.02383 -0.02290 1.93819 A30 1.91289 -0.00049 -0.00013 0.00526 0.00484 1.91773 A31 1.60359 -0.00104 -0.00010 0.01235 0.01170 1.61529 A32 1.88251 0.00285 0.00012 0.00879 0.00905 1.89157 A33 1.82187 0.00343 0.00020 0.01430 0.01450 1.83638 A34 1.92403 0.00155 -0.00002 0.01418 0.01366 1.93768 D1 -3.13131 -0.00025 0.00003 -0.01625 -0.01631 3.13556 D2 -0.00093 -0.00011 0.00000 -0.00365 -0.00358 -0.00451 D3 0.01363 -0.00035 0.00008 -0.02016 -0.02012 -0.00650 D4 -3.13918 -0.00021 0.00006 -0.00756 -0.00739 3.13661 D5 0.06275 -0.00058 0.00010 -0.02670 -0.02648 0.03626 D6 -3.07804 -0.00056 0.00002 -0.02240 -0.02239 -3.10043 D7 -3.08221 -0.00048 0.00005 -0.02278 -0.02265 -3.10486 D8 0.06019 -0.00046 -0.00004 -0.01848 -0.01855 0.04163 D9 -0.09723 0.00099 -0.00017 0.04454 0.04430 -0.05293 D10 2.99749 0.00083 -0.00076 0.06748 0.06633 3.06382 D11 3.03303 0.00113 -0.00020 0.05727 0.05716 3.09020 D12 -0.15544 0.00098 -0.00079 0.08021 0.07919 -0.07624 D13 -0.07456 0.00078 -0.00014 0.02707 0.02678 -0.04777 D14 3.07920 0.00063 -0.00005 0.02124 0.02119 3.10039 D15 2.99308 0.00138 -0.00007 0.05902 0.05846 3.05153 D16 -0.13635 0.00124 0.00002 0.05319 0.05286 -0.08348 D17 0.13412 -0.00131 0.00024 -0.05621 -0.05572 0.07840 D18 -2.95821 -0.00109 0.00085 -0.07962 -0.07853 -3.03675 D19 -2.93400 -0.00184 0.00017 -0.08660 -0.08646 -3.02046 D20 0.25686 -0.00163 0.00077 -0.11001 -0.10928 0.14757 D21 0.24362 -0.00017 -0.00093 0.06747 0.06680 0.31041 D22 -1.80956 0.00000 -0.00088 0.06722 0.06646 -1.74310 D23 2.41883 -0.00008 -0.00068 0.04559 0.04542 2.46425 D24 -2.97210 0.00035 -0.00085 0.09866 0.09809 -2.87401 D25 1.25791 0.00052 -0.00080 0.09841 0.09775 1.35566 D26 -0.79688 0.00044 -0.00060 0.07678 0.07671 -0.72017 D27 -0.02465 0.00032 -0.00003 0.01481 0.01471 -0.00993 D28 3.11614 0.00029 0.00006 0.01053 0.01065 3.12679 D29 3.10482 0.00046 -0.00012 0.02065 0.02030 3.12512 D30 -0.03758 0.00044 -0.00003 0.01637 0.01624 -0.02134 D31 0.91620 -0.00061 -0.00016 0.05029 0.05049 0.96669 D32 -1.20782 0.00069 -0.00001 0.06119 0.06126 -1.14655 D33 2.93410 0.00067 0.00001 0.05963 0.06005 2.99415 D34 -2.27434 -0.00073 -0.00076 0.07404 0.07341 -2.20093 D35 1.88483 0.00057 -0.00061 0.08494 0.08418 1.96901 D36 -0.25644 0.00055 -0.00059 0.08339 0.08296 -0.17347 D37 0.88935 -0.00140 0.00018 -0.05235 -0.05235 0.83700 D38 3.02180 -0.00197 0.00027 -0.05883 -0.05854 2.96326 D39 -1.26889 -0.00085 0.00036 -0.06082 -0.06026 -1.32915 D40 1.20019 -0.00336 0.00013 -0.05023 -0.05025 1.14993 D41 3.04618 0.00027 0.00033 -0.02975 -0.02951 3.01667 D42 -2.87071 -0.00320 0.00022 -0.06752 -0.06740 -2.93812 D43 -1.02472 0.00042 0.00041 -0.04705 -0.04666 -1.07138 D44 -0.85481 -0.00313 0.00026 -0.07081 -0.07052 -0.92532 D45 0.99118 0.00049 0.00046 -0.05034 -0.04977 0.94142 D46 -1.29799 0.00250 0.00004 0.03560 0.03609 -1.26190 D47 3.08317 -0.00059 -0.00008 0.02122 0.02127 3.10443 Item Value Threshold Converged? Maximum Force 0.011952 0.000450 NO RMS Force 0.002235 0.000300 NO Maximum Displacement 0.213344 0.001800 NO RMS Displacement 0.059625 0.001200 NO Predicted change in Energy=-2.023889D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192866 -0.612275 -1.628416 2 6 0 -0.312643 0.174769 -0.875384 3 6 0 -2.065847 0.613209 0.744448 4 6 0 -2.931663 -0.202163 0.001299 5 6 0 -2.497156 -0.818491 -1.178006 6 1 0 -0.853499 -1.058318 -2.561743 7 1 0 0.705032 0.322922 -1.236088 8 1 0 -3.956549 -0.355712 0.338311 9 1 0 -3.179257 -1.459634 -1.735014 10 6 0 -0.723455 0.766137 0.326376 11 6 0 0.317669 1.512205 1.125215 12 1 0 0.818467 2.304734 0.526501 13 1 0 1.094946 0.813877 1.500760 14 6 0 -2.581980 1.349317 1.930411 15 1 0 -3.534076 0.973989 2.329295 16 1 0 -2.788877 2.408823 1.656758 17 16 0 -1.267359 1.280272 3.196681 18 8 0 -0.183967 2.251820 2.236748 19 8 0 -1.658810 2.132789 4.312615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400460 0.000000 3 C 2.809695 2.426893 0.000000 4 C 2.418176 2.787457 1.402404 0.000000 5 C 1.395193 2.418727 2.435491 1.399791 0.000000 6 H 1.088680 2.157970 3.898036 3.408951 2.161909 7 H 2.151868 1.089825 3.418268 3.877163 3.400030 8 H 3.401732 3.877179 2.162986 1.089746 2.154811 9 H 2.162204 3.409943 3.418200 2.158082 1.089305 10 C 2.437535 1.400968 1.414279 2.432994 2.814289 11 C 3.791782 2.487655 2.575718 3.841926 4.319745 12 H 4.147056 2.789524 3.350824 4.541348 4.863458 13 H 4.130343 2.834753 3.256207 4.415234 4.769025 14 C 4.294500 3.794989 1.488206 2.500168 3.790625 15 H 4.864254 4.613714 2.190342 2.676901 4.073002 16 H 4.739900 4.187419 2.139933 3.094864 4.305408 17 S 5.183516 4.326122 2.663833 3.895893 5.005506 18 O 4.915324 3.743804 2.907487 4.309188 5.141808 19 O 6.561122 5.706255 3.899567 5.065530 6.289657 6 7 8 9 10 6 H 0.000000 7 H 2.468644 0.000000 8 H 4.304984 4.966851 0.000000 9 H 2.500737 4.302805 2.474167 0.000000 10 C 3.418593 2.162940 3.422219 3.903120 0.000000 11 C 4.644661 2.672114 4.730462 5.407515 1.509536 12 H 4.862390 2.654650 5.469384 5.938578 2.187431 13 H 4.879086 2.807740 5.313833 5.823048 2.165188 14 C 5.381803 4.678104 2.707646 4.656424 2.523320 15 H 5.936161 5.577264 2.431174 4.750476 3.457524 16 H 5.793315 4.992689 3.277868 5.159600 2.955385 17 S 6.228943 4.945329 4.251878 5.956849 2.966280 18 O 5.867777 4.070818 4.963433 6.206573 2.479481 19 O 7.621580 6.296941 5.221813 7.196602 4.316565 11 12 13 14 15 11 C 0.000000 12 H 1.112367 0.000000 13 H 1.110340 1.802297 0.000000 14 C 3.013775 3.800898 3.740466 0.000000 15 H 4.071292 4.895465 4.705310 1.098392 0.000000 16 H 3.276750 3.781699 4.201460 1.113663 1.751107 17 S 2.618602 3.539781 2.945192 1.826591 2.446257 18 O 1.426245 1.983083 2.060334 2.580470 3.586732 19 O 3.801462 4.527817 4.150811 2.672259 2.965299 16 17 18 19 16 H 0.000000 17 S 2.441312 0.000000 18 O 2.673312 1.743305 0.000000 19 O 2.899452 1.457851 2.549226 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 -3.183347 0.373819 -0.168875 2 6 0 -2.091213 1.244225 -0.064360 3 6 0 -0.590039 -0.645319 0.192370 4 6 0 -1.684889 -1.510872 0.055040 5 6 0 -2.976950 -1.005502 -0.130954 6 1 0 -4.187620 0.779517 -0.278733 7 1 0 -2.266210 2.319278 -0.101177 8 1 0 -1.533983 -2.589223 0.099007 9 1 0 -3.813588 -1.692919 -0.249622 10 6 0 -0.788425 0.750761 0.083795 11 6 0 0.338905 1.754666 0.085325 12 1 0 0.198999 2.542525 0.858025 13 1 0 0.422794 2.247927 -0.905892 14 6 0 0.755045 -1.200759 0.503808 15 1 0 0.867724 -2.275914 0.309361 16 1 0 0.968315 -1.086839 1.590907 17 16 0 1.956244 -0.228495 -0.469978 18 8 0 1.620372 1.229036 0.425515 19 8 0 3.300770 -0.623355 -0.067905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4042129 0.6895373 0.5579033 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 339.8338508236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002531 0.000309 -0.000710 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713156776519E-01 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 0.9979 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 0.002217534 0.001809452 0.000993501 2 6 -0.000535257 -0.002262970 -0.001285418 3 6 0.001887676 0.001801044 -0.000390962 4 6 -0.000334104 -0.001030941 -0.001633078 5 6 -0.001002166 0.000313812 0.002845110 6 1 -0.000264461 -0.000299592 0.000192242 7 1 0.000277406 -0.000111922 0.000437170 8 1 0.000229968 0.000570334 -0.000138743 9 1 0.000142341 0.000648646 -0.000490359 10 6 -0.002337912 0.000182371 -0.000040200 11 6 -0.001294983 0.001586401 0.001963647 12 1 -0.000876476 0.000004030 -0.000939762 13 1 0.000242847 -0.000501002 -0.000823043 14 6 0.003178592 -0.000015997 0.000563559 15 1 -0.001157788 -0.001924759 -0.000145048 16 1 -0.000237960 -0.000203964 0.000095528 17 16 0.001020869 0.001164252 -0.004109309 18 8 -0.000470643 -0.003445636 0.000995758 19 8 -0.000685482 0.001716440 0.001909406 ------------------------------------------------------------------- Cartesian Forces: Max 0.004109309 RMS 0.001382907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002804491 RMS 0.000764461 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -2.14D-03 DEPred=-2.02D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-01 DXNew= 4.4060D+00 1.1932D+00 Trust test= 1.06D+00 RLast= 3.98D-01 DXMaxT set to 2.62D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00536 0.00713 0.01442 0.01888 0.02072 Eigenvalues --- 0.02146 0.02155 0.02155 0.02157 0.02208 Eigenvalues --- 0.02247 0.04569 0.05491 0.06233 0.07052 Eigenvalues --- 0.07154 0.09032 0.10162 0.11612 0.12134 Eigenvalues --- 0.13447 0.15934 0.16000 0.16003 0.16016 Eigenvalues --- 0.17202 0.18635 0.21770 0.22013 0.22632 Eigenvalues --- 0.24079 0.24483 0.26761 0.28410 0.29490 Eigenvalues --- 0.33634 0.33715 0.33724 0.33728 0.35693 Eigenvalues --- 0.36931 0.37190 0.37245 0.39238 0.41273 Eigenvalues --- 0.42321 0.44564 0.45955 0.46569 0.48271 Eigenvalues --- 0.49443 RFO step: Lambda=-1.00552276D-03 EMin= 5.35513887D-03 Quartic linear search produced a step of 0.37070. Iteration 1 RMS(Cart)= 0.05982611 RMS(Int)= 0.00141426 Iteration 2 RMS(Cart)= 0.00181611 RMS(Int)= 0.00045965 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00045965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64649 -0.00247 -0.00196 -0.00628 -0.00810 2.63839 R2 2.63653 0.00080 0.00275 0.00035 0.00346 2.63999 R3 2.05731 -0.00012 -0.00015 -0.00065 -0.00079 2.05652 R4 2.05947 0.00010 -0.00001 0.00057 0.00055 2.06003 R5 2.64745 0.00002 0.00020 0.00139 0.00138 2.64883 R6 2.65016 -0.00024 0.00350 -0.00106 0.00230 2.65246 R7 2.67260 -0.00264 -0.00269 -0.00832 -0.01177 2.66083 R8 2.81230 -0.00134 0.00596 -0.01090 -0.00515 2.80715 R9 2.64522 -0.00212 -0.00104 -0.00616 -0.00698 2.63824 R10 2.05932 -0.00034 0.00032 -0.00109 -0.00077 2.05856 R11 2.05849 -0.00022 -0.00007 -0.00091 -0.00098 2.05751 R12 2.85261 -0.00092 0.00361 -0.01010 -0.00672 2.84589 R13 2.10207 0.00011 0.00205 0.00093 0.00298 2.10505 R14 2.09824 0.00021 -0.00188 0.00037 -0.00151 2.09673 R15 2.69521 -0.00114 -0.00045 -0.00111 -0.00136 2.69385 R16 2.07566 0.00161 0.00413 0.00410 0.00823 2.08389 R17 2.10452 -0.00017 -0.00021 -0.00223 -0.00244 2.10208 R18 3.45176 -0.00124 -0.00127 -0.00241 -0.00357 3.44819 R19 3.29437 -0.00280 0.02265 -0.03631 -0.01323 3.28114 R20 2.75494 0.00265 0.00515 0.00225 0.00740 2.76234 A1 2.09099 0.00003 -0.00042 -0.00020 -0.00079 2.09020 A2 2.08898 0.00033 -0.00050 0.00253 0.00211 2.09108 A3 2.10322 -0.00036 0.00093 -0.00233 -0.00132 2.10189 A4 2.07756 0.00071 -0.00038 0.00225 0.00224 2.07979 A5 2.11083 -0.00071 0.00093 -0.00129 -0.00113 2.10970 A6 2.09480 0.00000 -0.00053 -0.00095 -0.00111 2.09369 A7 2.08544 0.00015 -0.00071 0.00098 -0.00002 2.08542 A8 2.08950 -0.00040 -0.00476 -0.00710 -0.01038 2.07912 A9 2.10746 0.00026 0.00605 0.00664 0.01107 2.11853 A10 2.10691 -0.00057 0.00056 -0.00075 -0.00081 2.10610 A11 2.09287 0.00001 0.00037 -0.00192 -0.00124 2.09163 A12 2.08339 0.00056 -0.00092 0.00267 0.00205 2.08544 A13 2.09103 0.00035 -0.00022 0.00149 0.00117 2.09220 A14 2.10284 -0.00051 0.00070 -0.00306 -0.00232 2.10053 A15 2.08930 0.00015 -0.00048 0.00160 0.00116 2.09046 A16 2.07860 0.00079 0.00174 0.00250 0.00399 2.08259 A17 2.04916 -0.00037 -0.00481 -0.00552 -0.00870 2.04046 A18 2.15514 -0.00043 0.00334 0.00307 0.00489 2.16003 A19 1.95822 -0.00123 -0.00567 -0.01267 -0.01791 1.94032 A20 1.92939 -0.00067 0.00189 0.00179 0.00390 1.93329 A21 2.01102 0.00048 0.00391 0.00529 0.00764 2.01866 A22 1.89123 0.00051 -0.00111 0.00264 0.00141 1.89263 A23 1.78068 0.00062 0.00379 -0.00322 0.00113 1.78181 A24 1.88470 0.00044 -0.00297 0.00629 0.00371 1.88840 A25 2.00535 -0.00101 -0.00569 -0.01487 -0.02000 1.98535 A26 1.91685 -0.00014 0.00136 0.00255 0.00384 1.92069 A27 1.85891 0.00050 0.00889 0.00755 0.01508 1.87399 A28 1.82688 0.00038 0.00223 0.00389 0.00604 1.83292 A29 1.93819 0.00053 -0.00849 -0.00587 -0.01367 1.92452 A30 1.91773 -0.00028 0.00179 0.00744 0.00914 1.92687 A31 1.61529 -0.00004 0.00434 0.01482 0.01856 1.63385 A32 1.89157 0.00026 0.00336 -0.00778 -0.00418 1.88739 A33 1.83638 0.00037 0.00538 -0.01027 -0.00466 1.83171 A34 1.93768 0.00014 0.00506 0.01311 0.01734 1.95502 D1 3.13556 -0.00003 -0.00605 0.00018 -0.00592 3.12965 D2 -0.00451 -0.00005 -0.00133 -0.00580 -0.00704 -0.01156 D3 -0.00650 -0.00006 -0.00746 -0.00281 -0.01030 -0.01679 D4 3.13661 -0.00009 -0.00274 -0.00879 -0.01142 3.12519 D5 0.03626 -0.00024 -0.00982 -0.01624 -0.02594 0.01033 D6 -3.10043 -0.00043 -0.00830 -0.02259 -0.03088 -3.13130 D7 -3.10486 -0.00021 -0.00840 -0.01323 -0.02153 -3.12639 D8 0.04163 -0.00040 -0.00688 -0.01958 -0.02647 0.01517 D9 -0.05293 0.00044 0.01642 0.03501 0.05139 -0.00154 D10 3.06382 0.00022 0.02459 0.03698 0.06126 3.12508 D11 3.09020 0.00042 0.02119 0.02897 0.05025 3.14045 D12 -0.07624 0.00019 0.02936 0.03094 0.06012 -0.01612 D13 -0.04777 0.00030 0.00993 0.02093 0.03074 -0.01703 D14 3.10039 0.00042 0.00786 0.02306 0.03094 3.13133 D15 3.05153 0.00044 0.02167 0.03516 0.05643 3.10796 D16 -0.08348 0.00056 0.01960 0.03729 0.05662 -0.02687 D17 0.07840 -0.00054 -0.02065 -0.04219 -0.06270 0.01570 D18 -3.03675 -0.00030 -0.02911 -0.04416 -0.07309 -3.10983 D19 -3.02046 -0.00067 -0.03205 -0.05623 -0.08844 -3.10891 D20 0.14757 -0.00043 -0.04051 -0.05820 -0.09883 0.04875 D21 0.31041 0.00005 0.02476 0.04328 0.06826 0.37867 D22 -1.74310 0.00032 0.02464 0.04615 0.07078 -1.67232 D23 2.46425 0.00044 0.01684 0.03157 0.04878 2.51303 D24 -2.87401 0.00020 0.03636 0.05755 0.09416 -2.77985 D25 1.35566 0.00046 0.03624 0.06042 0.09668 1.45235 D26 -0.72017 0.00058 0.02844 0.04583 0.07468 -0.64549 D27 -0.00993 0.00011 0.00545 0.00850 0.01391 0.00397 D28 3.12679 0.00030 0.00395 0.01479 0.01881 -3.13758 D29 3.12512 -0.00001 0.00752 0.00636 0.01370 3.13882 D30 -0.02134 0.00017 0.00602 0.01265 0.01860 -0.00273 D31 0.96669 0.00025 0.01872 0.06551 0.08454 1.05123 D32 -1.14655 0.00091 0.02271 0.06954 0.09219 -1.05437 D33 2.99415 0.00050 0.02226 0.05575 0.07821 3.07236 D34 -2.20093 0.00003 0.02721 0.06755 0.09487 -2.10606 D35 1.96901 0.00069 0.03121 0.07159 0.10251 2.07152 D36 -0.17347 0.00028 0.03075 0.05780 0.08854 -0.08494 D37 0.83700 -0.00006 -0.01941 -0.03773 -0.05744 0.77955 D38 2.96326 -0.00088 -0.02170 -0.05268 -0.07460 2.88866 D39 -1.32915 0.00013 -0.02234 -0.04881 -0.07110 -1.40025 D40 1.14993 -0.00050 -0.01863 -0.02409 -0.04302 1.10691 D41 3.01667 -0.00008 -0.01094 -0.03082 -0.04194 2.97473 D42 -2.93812 -0.00108 -0.02499 -0.04126 -0.06645 -3.00456 D43 -1.07138 -0.00066 -0.01730 -0.04799 -0.06536 -1.13674 D44 -0.92532 -0.00047 -0.02614 -0.03549 -0.06168 -0.98700 D45 0.94142 -0.00005 -0.01845 -0.04222 -0.06059 0.88083 D46 -1.26190 0.00072 0.01338 0.02469 0.03847 -1.22343 D47 3.10443 0.00040 0.00788 0.02980 0.03789 -3.14086 Item Value Threshold Converged? Maximum Force 0.002804 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.200096 0.001800 NO RMS Displacement 0.059872 0.001200 NO Predicted change in Energy=-6.450642D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178700 -0.639123 -1.605309 2 6 0 -0.294209 0.122501 -0.839207 3 6 0 -2.064991 0.627766 0.738627 4 6 0 -2.944351 -0.153486 -0.027225 5 6 0 -2.506166 -0.782221 -1.194175 6 1 0 -0.831060 -1.113617 -2.520904 7 1 0 0.742251 0.218432 -1.163098 8 1 0 -3.981441 -0.267193 0.286109 9 1 0 -3.201699 -1.381804 -1.779146 10 6 0 -0.722945 0.759515 0.333464 11 6 0 0.310602 1.539786 1.102186 12 1 0 0.739533 2.359457 0.481678 13 1 0 1.138610 0.878451 1.431001 14 6 0 -2.578308 1.316394 1.950629 15 1 0 -3.498998 0.868103 2.359785 16 1 0 -2.853161 2.365972 1.705240 17 16 0 -1.249316 1.282485 3.200499 18 8 0 -0.172015 2.248622 2.240938 19 8 0 -1.645528 2.148229 4.309674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396176 0.000000 3 C 2.807945 2.424979 0.000000 4 C 2.417378 2.785451 1.403624 0.000000 5 C 1.397023 2.416046 2.432781 1.396097 0.000000 6 H 1.088261 2.155064 3.896093 3.406799 2.162409 7 H 2.149652 1.090118 3.415365 3.875509 3.399189 8 H 3.401640 3.874775 2.162986 1.089341 2.152425 9 H 2.162018 3.405865 3.416088 2.155045 1.088787 10 C 2.433668 1.401699 1.408049 2.428644 2.809005 11 C 3.781031 2.478609 2.570486 3.838940 4.312676 12 H 4.126332 2.795949 3.306075 4.488304 4.818007 13 H 4.110004 2.788956 3.287139 4.456668 4.788922 14 C 4.292744 3.798115 1.485481 2.491274 3.781427 15 H 4.835027 4.589134 2.177681 2.655014 4.042267 16 H 4.774323 4.249190 2.139373 3.058991 4.293966 17 S 5.176230 4.310106 2.674845 3.918337 5.015560 18 O 4.913868 3.744678 2.909891 4.312834 5.141427 19 O 6.555478 5.695667 3.903862 5.078734 6.294490 6 7 8 9 10 6 H 0.000000 7 H 2.468461 0.000000 8 H 4.303563 4.964807 0.000000 9 H 2.498411 4.300583 2.472981 0.000000 10 C 3.415805 2.163162 3.416748 3.897767 0.000000 11 C 4.633651 2.657783 4.727874 5.401298 1.505980 12 H 4.852268 2.699867 5.406028 5.885717 2.172700 13 H 4.844119 2.705933 5.370122 5.852528 2.164283 14 C 5.380747 4.682620 2.692055 4.645440 2.523432 15 H 5.904764 5.551665 2.412836 4.720298 3.438640 16 H 5.835814 5.076050 3.196953 5.129157 3.000050 17 S 6.216968 4.913199 4.284820 5.975542 2.961495 18 O 5.866356 4.067556 4.966126 6.206452 2.481818 19 O 7.613133 6.275097 5.242121 7.208088 4.311605 11 12 13 14 15 11 C 0.000000 12 H 1.113944 0.000000 13 H 1.109540 1.803844 0.000000 14 C 3.019199 3.775429 3.778530 0.000000 15 H 4.067650 4.869967 4.729711 1.102745 0.000000 16 H 3.325005 3.795340 4.268743 1.112373 1.757597 17 S 2.627254 3.536577 2.999426 1.824704 2.437126 18 O 1.425526 1.984490 2.061820 2.596839 3.603995 19 O 3.805868 4.515162 4.201253 2.669667 2.979286 16 17 18 19 16 H 0.000000 17 S 2.445826 0.000000 18 O 2.736657 1.736305 0.000000 19 O 2.879039 1.461769 2.541847 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 -3.175064 0.383524 -0.199172 2 6 0 -2.079524 1.244613 -0.111849 3 6 0 -0.593258 -0.646091 0.199232 4 6 0 -1.696946 -1.506799 0.093332 5 6 0 -2.981678 -0.996661 -0.102394 6 1 0 -4.174332 0.791710 -0.337590 7 1 0 -2.240160 2.319230 -0.199895 8 1 0 -1.553720 -2.583923 0.170498 9 1 0 -3.827920 -1.677467 -0.178765 10 6 0 -0.785218 0.744203 0.085938 11 6 0 0.333199 1.751012 0.144717 12 1 0 0.182848 2.470978 0.981326 13 1 0 0.397565 2.323400 -0.803602 14 6 0 0.752261 -1.223301 0.450347 15 1 0 0.840500 -2.284829 0.165007 16 1 0 0.981285 -1.197342 1.538579 17 16 0 1.958666 -0.216944 -0.477757 18 8 0 1.625058 1.222417 0.434219 19 8 0 3.301523 -0.621621 -0.065763 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4049718 0.6894916 0.5579590 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 339.9073468539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004116 0.000054 0.000733 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.720510231497E-01 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -V/T= 0.9979 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 0.001103653 0.000499434 -0.000217439 2 6 0.000807829 -0.001405313 -0.002238086 3 6 0.000438333 0.000468779 0.000373658 4 6 -0.001230031 -0.001330603 -0.001436102 5 6 -0.001142547 0.000040712 0.000840354 6 1 -0.000238046 -0.000537278 -0.000052661 7 1 0.000123247 0.000371431 0.000053578 8 1 -0.000019669 0.000239232 0.000058137 9 1 0.000103306 -0.000076669 -0.000433556 10 6 -0.000533817 -0.000314765 0.000629937 11 6 -0.000100781 0.002353405 0.001774229 12 1 -0.000331820 0.000223914 -0.000095111 13 1 0.000221220 -0.000227964 0.000301003 14 6 0.000664379 0.000788124 0.001317366 15 1 -0.000386402 -0.000343124 -0.000112821 16 1 -0.000121826 0.000112319 0.000461919 17 16 0.000430759 0.001350184 -0.000914515 18 8 0.000174977 -0.002252948 0.000209139 19 8 0.000037236 0.000041130 -0.000519029 ------------------------------------------------------------------- Cartesian Forces: Max 0.002353405 RMS 0.000829879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002448240 RMS 0.000524355 Search for a local minimum. Step number 9 out of a maximum of 111 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 8 9 DE= -7.35D-04 DEPred=-6.45D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-01 DXNew= 4.4060D+00 1.2605D+00 Trust test= 1.14D+00 RLast= 4.20D-01 DXMaxT set to 2.62D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00427 0.00688 0.01420 0.01893 0.02070 Eigenvalues --- 0.02115 0.02155 0.02155 0.02162 0.02172 Eigenvalues --- 0.02248 0.04523 0.05484 0.06328 0.06960 Eigenvalues --- 0.07165 0.09127 0.10145 0.11738 0.12145 Eigenvalues --- 0.13611 0.15928 0.16000 0.16001 0.16011 Eigenvalues --- 0.17114 0.18984 0.21699 0.22020 0.22669 Eigenvalues --- 0.24103 0.24560 0.26839 0.28417 0.30540 Eigenvalues --- 0.33651 0.33712 0.33725 0.33745 0.35678 Eigenvalues --- 0.36874 0.37192 0.37221 0.39179 0.41236 Eigenvalues --- 0.42342 0.44345 0.45651 0.46579 0.48795 Eigenvalues --- 0.51822 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-5.68956462D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23629 -0.23629 Iteration 1 RMS(Cart)= 0.02139243 RMS(Int)= 0.00023854 Iteration 2 RMS(Cart)= 0.00026134 RMS(Int)= 0.00013453 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63839 0.00022 -0.00191 0.00040 -0.00147 2.63692 R2 2.63999 0.00126 0.00082 0.00309 0.00400 2.64399 R3 2.05652 0.00020 -0.00019 0.00061 0.00042 2.05694 R4 2.06003 0.00013 0.00013 0.00032 0.00045 2.06048 R5 2.64883 0.00245 0.00033 0.00668 0.00695 2.65577 R6 2.65246 0.00200 0.00054 0.00572 0.00623 2.65869 R7 2.66083 0.00073 -0.00278 0.00184 -0.00114 2.65969 R8 2.80715 0.00138 -0.00122 0.00681 0.00557 2.81272 R9 2.63824 0.00000 -0.00165 -0.00014 -0.00173 2.63651 R10 2.05856 0.00001 -0.00018 0.00007 -0.00011 2.05844 R11 2.05751 0.00021 -0.00023 0.00070 0.00047 2.05798 R12 2.84589 0.00172 -0.00159 0.00753 0.00586 2.85175 R13 2.10505 0.00009 0.00070 0.00088 0.00158 2.10663 R14 2.09673 0.00039 -0.00036 0.00115 0.00079 2.09752 R15 2.69385 -0.00145 -0.00032 -0.00380 -0.00410 2.68975 R16 2.08389 0.00042 0.00194 0.00182 0.00377 2.08765 R17 2.10208 0.00003 -0.00058 0.00029 -0.00029 2.10179 R18 3.44819 -0.00048 -0.00084 -0.00132 -0.00210 3.44609 R19 3.28114 -0.00161 -0.00313 -0.00855 -0.01158 3.26956 R20 2.76234 -0.00038 0.00175 -0.00157 0.00018 2.76252 A1 2.09020 0.00024 -0.00019 0.00082 0.00059 2.09079 A2 2.09108 0.00032 0.00050 0.00263 0.00315 2.09424 A3 2.10189 -0.00056 -0.00031 -0.00345 -0.00374 2.09815 A4 2.07979 0.00047 0.00053 0.00256 0.00318 2.08297 A5 2.10970 -0.00037 -0.00027 -0.00102 -0.00148 2.10822 A6 2.09369 -0.00011 -0.00026 -0.00153 -0.00170 2.09199 A7 2.08542 -0.00013 0.00000 -0.00043 -0.00051 2.08491 A8 2.07912 0.00055 -0.00245 0.00145 -0.00059 2.07852 A9 2.11853 -0.00042 0.00262 -0.00100 0.00118 2.11972 A10 2.10610 -0.00010 -0.00019 -0.00029 -0.00065 2.10545 A11 2.09163 -0.00014 -0.00029 -0.00106 -0.00127 2.09036 A12 2.08544 0.00024 0.00049 0.00135 0.00192 2.08736 A13 2.09220 0.00033 0.00028 0.00093 0.00117 2.09337 A14 2.10053 -0.00055 -0.00055 -0.00316 -0.00370 2.09683 A15 2.09046 0.00022 0.00027 0.00224 0.00252 2.09298 A16 2.08259 0.00003 0.00094 0.00013 0.00102 2.08361 A17 2.04046 0.00071 -0.00206 0.00256 0.00095 2.04142 A18 2.16003 -0.00074 0.00116 -0.00257 -0.00188 2.15815 A19 1.94032 -0.00015 -0.00423 -0.00167 -0.00573 1.93459 A20 1.93329 -0.00011 0.00092 -0.00009 0.00090 1.93420 A21 2.01866 0.00048 0.00180 0.00429 0.00557 2.02423 A22 1.89263 0.00025 0.00033 0.00233 0.00263 1.89526 A23 1.78181 -0.00008 0.00027 -0.00121 -0.00077 1.78104 A24 1.88840 -0.00038 0.00088 -0.00377 -0.00274 1.88567 A25 1.98535 -0.00028 -0.00473 -0.00373 -0.00831 1.97704 A26 1.92069 0.00030 0.00091 0.00522 0.00612 1.92681 A27 1.87399 0.00016 0.00356 0.00312 0.00634 1.88033 A28 1.83292 -0.00004 0.00143 -0.00152 -0.00010 1.83281 A29 1.92452 0.00025 -0.00323 -0.00059 -0.00365 1.92087 A30 1.92687 -0.00040 0.00216 -0.00267 -0.00055 1.92632 A31 1.63385 0.00040 0.00439 0.00483 0.00899 1.64284 A32 1.88739 -0.00035 -0.00099 -0.00292 -0.00382 1.88357 A33 1.83171 -0.00014 -0.00110 -0.00275 -0.00375 1.82797 A34 1.95502 0.00050 0.00410 0.00833 0.01208 1.96711 D1 3.12965 0.00013 -0.00140 0.00827 0.00687 3.13651 D2 -0.01156 0.00012 -0.00166 0.00701 0.00536 -0.00619 D3 -0.01679 0.00018 -0.00243 0.01040 0.00796 -0.00883 D4 3.12519 0.00017 -0.00270 0.00913 0.00646 3.13165 D5 0.01033 -0.00006 -0.00613 -0.00423 -0.01034 -0.00001 D6 -3.13130 -0.00011 -0.00730 -0.00574 -0.01303 3.13885 D7 -3.12639 -0.00011 -0.00509 -0.00639 -0.01145 -3.13785 D8 0.01517 -0.00016 -0.00625 -0.00789 -0.01414 0.00102 D9 -0.00154 -0.00007 0.01214 -0.00318 0.00895 0.00741 D10 3.12508 -0.00003 0.01447 0.00512 0.01954 -3.13857 D11 3.14045 -0.00008 0.01187 -0.00445 0.00744 -3.13530 D12 -0.01612 -0.00004 0.01421 0.00385 0.01803 0.00191 D13 -0.01703 0.00009 0.00726 0.00612 0.01336 -0.00367 D14 3.13133 0.00012 0.00731 0.00575 0.01305 -3.13880 D15 3.10796 0.00005 0.01333 0.00732 0.02058 3.12854 D16 -0.02687 0.00008 0.01338 0.00694 0.02028 -0.00659 D17 0.01570 -0.00003 -0.01482 -0.00337 -0.01816 -0.00246 D18 -3.10983 -0.00009 -0.01727 -0.01232 -0.02952 -3.13936 D19 -3.10891 0.00000 -0.02090 -0.00461 -0.02554 -3.13445 D20 0.04875 -0.00005 -0.02335 -0.01357 -0.03691 0.01184 D21 0.37867 -0.00001 0.01613 0.00679 0.02297 0.40164 D22 -1.67232 0.00002 0.01673 0.00752 0.02426 -1.64806 D23 2.51303 0.00023 0.01153 0.00587 0.01748 2.53051 D24 -2.77985 -0.00005 0.02225 0.00802 0.03033 -2.74952 D25 1.45235 -0.00003 0.02285 0.00875 0.03162 1.48396 D26 -0.64549 0.00019 0.01764 0.00709 0.02484 -0.62065 D27 0.00397 -0.00004 0.00329 -0.00231 0.00097 0.00494 D28 -3.13758 0.00001 0.00444 -0.00081 0.00365 -3.13393 D29 3.13882 -0.00008 0.00324 -0.00195 0.00126 3.14008 D30 -0.00273 -0.00003 0.00440 -0.00045 0.00394 0.00121 D31 1.05123 0.00012 0.01998 0.01249 0.03255 1.08378 D32 -1.05437 -0.00002 0.02178 0.01072 0.03246 -1.02191 D33 3.07236 0.00022 0.01848 0.01257 0.03109 3.10345 D34 -2.10606 0.00017 0.02242 0.02123 0.04367 -2.06240 D35 2.07152 0.00003 0.02422 0.01946 0.04358 2.11510 D36 -0.08494 0.00027 0.02092 0.02131 0.04220 -0.04273 D37 0.77955 -0.00025 -0.01357 -0.01929 -0.03300 0.74656 D38 2.88866 -0.00023 -0.01763 -0.01988 -0.03761 2.85105 D39 -1.40025 -0.00014 -0.01680 -0.01926 -0.03607 -1.43632 D40 1.10691 -0.00002 -0.01017 -0.00549 -0.01574 1.09117 D41 2.97473 -0.00008 -0.00991 -0.00716 -0.01714 2.95760 D42 -3.00456 -0.00011 -0.01570 -0.00842 -0.02416 -3.02873 D43 -1.13674 -0.00017 -0.01544 -0.01008 -0.02556 -1.16229 D44 -0.98700 -0.00025 -0.01457 -0.01219 -0.02675 -1.01375 D45 0.88083 -0.00031 -0.01432 -0.01385 -0.02815 0.85268 D46 -1.22343 0.00001 0.00909 0.01224 0.02143 -1.20200 D47 -3.14086 0.00028 0.00895 0.01427 0.02330 -3.11756 Item Value Threshold Converged? Maximum Force 0.002448 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.063761 0.001800 NO RMS Displacement 0.021419 0.001200 NO Predicted change in Energy=-1.097452D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.174118 -0.652396 -1.599877 2 6 0 -0.287497 0.103393 -0.831877 3 6 0 -2.064952 0.630911 0.736334 4 6 0 -2.950820 -0.137858 -0.040618 5 6 0 -2.510109 -0.772853 -1.202118 6 1 0 -0.826318 -1.143044 -2.507126 7 1 0 0.753147 0.188439 -1.146055 8 1 0 -3.992463 -0.234232 0.263069 9 1 0 -3.207498 -1.359209 -1.798638 10 6 0 -0.721243 0.753764 0.336011 11 6 0 0.308877 1.550858 1.098131 12 1 0 0.705792 2.385227 0.474411 13 1 0 1.157407 0.905575 1.407344 14 6 0 -2.575696 1.307210 1.959923 15 1 0 -3.486850 0.836605 2.370745 16 1 0 -2.871205 2.354371 1.729348 17 16 0 -1.243545 1.283109 3.205026 18 8 0 -0.163518 2.240071 2.250421 19 8 0 -1.641280 2.158329 4.306314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395399 0.000000 3 C 2.810399 2.428355 0.000000 4 C 2.419237 2.788832 1.406920 0.000000 5 C 1.399140 2.417620 2.434402 1.395180 0.000000 6 H 1.088485 2.156476 3.898866 3.406988 2.162230 7 H 2.151119 1.090358 3.417726 3.879154 3.402362 8 H 3.404189 3.878102 2.165122 1.089281 2.152733 9 H 2.161880 3.405912 3.419367 2.155972 1.089037 10 C 2.435169 1.405375 1.407447 2.430608 2.810061 11 C 3.785875 2.485105 2.571432 3.843714 4.317112 12 H 4.130846 2.810654 3.289871 4.472363 4.808975 13 H 4.111771 2.783048 3.302922 4.479161 4.803862 14 C 4.298448 3.805152 1.488426 2.496218 3.785429 15 H 4.830289 4.585875 2.176098 2.655480 4.038531 16 H 4.796300 4.278121 2.146261 3.057830 4.301559 17 S 5.180550 4.313044 2.682259 3.932956 5.025344 18 O 4.920618 3.752509 2.915014 4.321164 5.148226 19 O 6.557554 5.697061 3.906054 5.087552 6.299962 6 7 8 9 10 6 H 0.000000 7 H 2.473877 0.000000 8 H 4.303997 4.968410 0.000000 9 H 2.493733 4.302068 2.476364 0.000000 10 C 3.419407 2.165626 3.417944 3.899083 0.000000 11 C 4.641513 2.662693 4.731321 5.405983 1.509083 12 H 4.866787 2.730207 5.383292 5.873789 2.171924 13 H 4.843044 2.682826 5.397193 5.870261 2.167978 14 C 5.386891 4.688278 2.694919 4.651424 2.526340 15 H 5.898395 5.546673 2.417568 4.720529 3.434471 16 H 5.861841 5.108340 3.179317 5.133269 3.020872 17 S 6.220046 4.910906 4.302788 5.989625 2.963825 18 O 5.875289 4.072532 4.973185 6.214138 2.486993 19 O 7.614866 6.272327 5.253593 7.217794 4.310752 11 12 13 14 15 11 C 0.000000 12 H 1.114782 0.000000 13 H 1.109958 1.806568 0.000000 14 C 3.020400 3.759925 3.795091 0.000000 15 H 4.066602 4.855158 4.743630 1.104738 0.000000 16 H 3.340208 3.790875 4.293299 1.112221 1.758984 17 S 2.630725 3.531408 3.023039 1.823592 2.434709 18 O 1.423357 1.982670 2.058277 2.602542 3.609534 19 O 3.803232 4.499301 4.219724 2.665162 2.983205 16 17 18 19 16 H 0.000000 17 S 2.444281 0.000000 18 O 2.759738 1.730176 0.000000 19 O 2.862150 1.461861 2.533211 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 -3.176266 0.388369 -0.209835 2 6 0 -2.080044 1.247510 -0.124313 3 6 0 -0.595932 -0.646888 0.200607 4 6 0 -1.705878 -1.506386 0.107296 5 6 0 -2.987573 -0.993100 -0.093513 6 1 0 -4.174704 0.793878 -0.363078 7 1 0 -2.234833 2.322509 -0.220743 8 1 0 -1.565588 -2.582738 0.198498 9 1 0 -3.839451 -1.668595 -0.156843 10 6 0 -0.785190 0.742992 0.085195 11 6 0 0.336272 1.749395 0.167701 12 1 0 0.188393 2.438133 1.031709 13 1 0 0.392781 2.354192 -0.761296 14 6 0 0.753706 -1.230333 0.431866 15 1 0 0.832401 -2.286519 0.117662 16 1 0 0.993446 -1.234224 1.517935 17 16 0 1.961924 -0.214490 -0.481240 18 8 0 1.631444 1.219726 0.428328 19 8 0 3.301331 -0.621495 -0.060081 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4040416 0.6877780 0.5567858 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 339.7449236050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001422 -0.000067 0.000533 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721634367792E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9979 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 0.000611175 0.000600760 0.000503558 2 6 -0.000318916 -0.000274037 -0.000205607 3 6 -0.000098592 0.000372032 0.000604648 4 6 0.000373297 -0.000340474 -0.000415827 5 6 -0.000419433 0.000540470 0.000723168 6 1 -0.000104631 -0.000202921 0.000030291 7 1 -0.000200929 0.000307594 0.000115318 8 1 0.000121318 0.000154640 0.000098634 9 1 0.000092391 -0.000123065 -0.000093627 10 6 0.000161312 -0.000052299 0.000269893 11 6 -0.000552956 0.000356938 -0.000597936 12 1 -0.000235860 -0.000132967 -0.000011631 13 1 -0.000032473 -0.000117393 0.000163327 14 6 0.000125215 -0.000463410 -0.000750638 15 1 0.000191208 0.000199243 -0.000282276 16 1 0.000047299 -0.000236755 0.000077180 17 16 -0.000149612 -0.000124311 -0.000059123 18 8 0.000455231 -0.000637480 -0.000034815 19 8 -0.000065046 0.000173433 -0.000134537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750638 RMS 0.000328528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001199080 RMS 0.000238052 Search for a local minimum. Step number 10 out of a maximum of 111 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 8 9 10 DE= -1.12D-04 DEPred=-1.10D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 4.4060D+00 4.9928D-01 Trust test= 1.02D+00 RLast= 1.66D-01 DXMaxT set to 2.62D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00362 0.00710 0.01413 0.01902 0.01970 Eigenvalues --- 0.02075 0.02154 0.02155 0.02157 0.02176 Eigenvalues --- 0.02266 0.04448 0.05462 0.06363 0.06915 Eigenvalues --- 0.07158 0.09149 0.10206 0.11813 0.12142 Eigenvalues --- 0.13686 0.15696 0.15995 0.16001 0.16016 Eigenvalues --- 0.17127 0.19139 0.21990 0.22047 0.22700 Eigenvalues --- 0.24150 0.24622 0.27235 0.28432 0.32139 Eigenvalues --- 0.33703 0.33719 0.33735 0.33750 0.35836 Eigenvalues --- 0.36919 0.37188 0.37204 0.38720 0.41243 Eigenvalues --- 0.42356 0.44435 0.45289 0.46578 0.48680 Eigenvalues --- 0.56030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.16765283D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93881 0.15143 -0.09024 Iteration 1 RMS(Cart)= 0.00512352 RMS(Int)= 0.00006465 Iteration 2 RMS(Cart)= 0.00003905 RMS(Int)= 0.00005769 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63692 -0.00075 -0.00064 -0.00111 -0.00173 2.63519 R2 2.64399 0.00009 0.00007 0.00082 0.00093 2.64492 R3 2.05694 0.00003 -0.00010 0.00026 0.00016 2.05710 R4 2.06048 -0.00020 0.00002 -0.00048 -0.00046 2.06002 R5 2.65577 -0.00058 -0.00030 0.00006 -0.00027 2.65551 R6 2.65869 -0.00048 -0.00017 0.00028 0.00009 2.65878 R7 2.65969 -0.00043 -0.00099 -0.00056 -0.00163 2.65806 R8 2.81272 -0.00120 -0.00081 -0.00249 -0.00330 2.80941 R9 2.63651 -0.00081 -0.00052 -0.00137 -0.00187 2.63464 R10 2.05844 -0.00010 -0.00006 -0.00022 -0.00028 2.05816 R11 2.05798 0.00006 -0.00012 0.00036 0.00024 2.05822 R12 2.85175 -0.00082 -0.00097 -0.00122 -0.00222 2.84953 R13 2.10663 -0.00018 0.00017 -0.00031 -0.00014 2.10649 R14 2.09752 0.00009 -0.00018 0.00053 0.00035 2.09786 R15 2.68975 -0.00049 0.00013 -0.00109 -0.00095 2.68880 R16 2.08765 -0.00035 0.00051 -0.00072 -0.00021 2.08744 R17 2.10179 -0.00025 -0.00020 -0.00049 -0.00069 2.10110 R18 3.44609 -0.00014 -0.00019 -0.00037 -0.00053 3.44556 R19 3.26956 -0.00008 -0.00049 -0.00147 -0.00193 3.26763 R20 2.76252 0.00002 0.00066 0.00011 0.00077 2.76329 A1 2.09079 0.00005 -0.00011 0.00043 0.00030 2.09109 A2 2.09424 0.00015 0.00000 0.00133 0.00134 2.09557 A3 2.09815 -0.00019 0.00011 -0.00175 -0.00164 2.09652 A4 2.08297 0.00029 0.00001 0.00201 0.00206 2.08504 A5 2.10822 -0.00011 -0.00001 -0.00056 -0.00065 2.10757 A6 2.09199 -0.00018 0.00000 -0.00146 -0.00141 2.09058 A7 2.08491 0.00005 0.00003 0.00022 0.00022 2.08513 A8 2.07852 -0.00020 -0.00090 0.00014 -0.00058 2.07794 A9 2.11972 0.00015 0.00093 -0.00038 0.00037 2.12008 A10 2.10545 -0.00007 -0.00003 -0.00035 -0.00046 2.10499 A11 2.09036 -0.00016 -0.00003 -0.00114 -0.00114 2.08922 A12 2.08736 0.00023 0.00007 0.00149 0.00159 2.08896 A13 2.09337 -0.00001 0.00003 0.00005 0.00007 2.09345 A14 2.09683 -0.00015 0.00002 -0.00143 -0.00141 2.09542 A15 2.09298 0.00017 -0.00005 0.00139 0.00134 2.09432 A16 2.08361 0.00010 0.00030 0.00024 0.00052 2.08413 A17 2.04142 -0.00026 -0.00084 -0.00030 -0.00094 2.04047 A18 2.15815 0.00016 0.00056 0.00006 0.00043 2.15858 A19 1.93459 -0.00005 -0.00127 -0.00010 -0.00129 1.93329 A20 1.93420 -0.00005 0.00030 -0.00161 -0.00128 1.93292 A21 2.02423 -0.00007 0.00035 0.00233 0.00245 2.02668 A22 1.89526 0.00015 -0.00003 0.00180 0.00175 1.89701 A23 1.78104 0.00014 0.00015 0.00067 0.00089 1.78193 A24 1.88567 -0.00008 0.00050 -0.00289 -0.00231 1.88335 A25 1.97704 0.00001 -0.00130 -0.00059 -0.00182 1.97522 A26 1.92681 -0.00003 -0.00003 0.00103 0.00100 1.92781 A27 1.88033 -0.00008 0.00097 0.00007 0.00089 1.88122 A28 1.83281 -0.00005 0.00055 -0.00121 -0.00067 1.83214 A29 1.92087 0.00008 -0.00101 0.00164 0.00070 1.92157 A30 1.92632 0.00008 0.00086 -0.00097 -0.00011 1.92621 A31 1.64284 -0.00006 0.00112 0.00186 0.00289 1.64573 A32 1.88357 -0.00010 -0.00014 -0.00189 -0.00199 1.88158 A33 1.82797 -0.00004 -0.00019 -0.00234 -0.00249 1.82548 A34 1.96711 0.00002 0.00083 0.00497 0.00563 1.97274 D1 3.13651 0.00010 -0.00095 0.00481 0.00385 3.14036 D2 -0.00619 0.00007 -0.00096 0.00432 0.00336 -0.00283 D3 -0.00883 0.00013 -0.00142 0.00713 0.00572 -0.00311 D4 3.13165 0.00010 -0.00143 0.00665 0.00523 3.13688 D5 -0.00001 -0.00001 -0.00171 -0.00044 -0.00213 -0.00215 D6 3.13885 0.00002 -0.00199 0.00074 -0.00125 3.13760 D7 -3.13785 -0.00004 -0.00124 -0.00278 -0.00401 3.14133 D8 0.00102 -0.00001 -0.00152 -0.00160 -0.00313 -0.00211 D9 0.00741 -0.00009 0.00409 -0.00593 -0.00184 0.00557 D10 -3.13857 -0.00004 0.00433 -0.00407 0.00023 -3.13834 D11 -3.13530 -0.00012 0.00408 -0.00642 -0.00233 -3.13763 D12 0.00191 -0.00007 0.00432 -0.00456 -0.00026 0.00165 D13 -0.00367 0.00002 0.00196 0.00014 0.00208 -0.00159 D14 -3.13880 0.00001 0.00199 0.00043 0.00242 -3.13638 D15 3.12854 -0.00002 0.00383 -0.00101 0.00280 3.13134 D16 -0.00659 -0.00003 0.00387 -0.00072 0.00313 -0.00345 D17 -0.00246 0.00004 -0.00455 0.00367 -0.00087 -0.00333 D18 -3.13936 -0.00001 -0.00479 0.00168 -0.00309 3.14074 D19 -3.13445 0.00009 -0.00642 0.00483 -0.00160 -3.13605 D20 0.01184 0.00004 -0.00666 0.00285 -0.00382 0.00802 D21 0.40164 -0.00013 0.00475 -0.00716 -0.00239 0.39925 D22 -1.64806 -0.00005 0.00490 -0.00595 -0.00105 -1.64911 D23 2.53051 -0.00008 0.00333 -0.00542 -0.00206 2.52846 D24 -2.74952 -0.00017 0.00664 -0.00833 -0.00166 -2.75119 D25 1.48396 -0.00009 0.00679 -0.00711 -0.00032 1.48364 D26 -0.62065 -0.00012 0.00522 -0.00659 -0.00133 -0.62198 D27 0.00494 -0.00004 0.00120 -0.00178 -0.00058 0.00436 D28 -3.13393 -0.00006 0.00147 -0.00294 -0.00146 -3.13539 D29 3.14008 -0.00003 0.00116 -0.00207 -0.00093 3.13915 D30 0.00121 -0.00006 0.00144 -0.00324 -0.00181 -0.00060 D31 1.08378 0.00000 0.00564 0.00512 0.01079 1.09457 D32 -1.02191 -0.00012 0.00633 0.00399 0.01030 -1.01161 D33 3.10345 0.00009 0.00516 0.00744 0.01261 3.11606 D34 -2.06240 0.00005 0.00589 0.00706 0.01296 -2.04944 D35 2.11510 -0.00007 0.00658 0.00593 0.01247 2.12757 D36 -0.04273 0.00014 0.00541 0.00938 0.01478 -0.02796 D37 0.74656 -0.00020 -0.00316 -0.01491 -0.01813 0.72843 D38 2.85105 -0.00021 -0.00443 -0.01332 -0.01779 2.83325 D39 -1.43632 -0.00001 -0.00421 -0.01211 -0.01632 -1.45264 D40 1.09117 -0.00005 -0.00292 0.00026 -0.00270 1.08846 D41 2.95760 -0.00013 -0.00274 -0.00189 -0.00466 2.95294 D42 -3.02873 -0.00004 -0.00452 0.00060 -0.00394 -3.03266 D43 -1.16229 -0.00012 -0.00433 -0.00155 -0.00590 -1.16819 D44 -1.01375 -0.00001 -0.00393 -0.00047 -0.00441 -1.01816 D45 0.85268 -0.00009 -0.00375 -0.00263 -0.00637 0.84631 D46 -1.20200 0.00019 0.00216 0.01073 0.01293 -1.18907 D47 -3.11756 0.00032 0.00199 0.01254 0.01457 -3.10299 Item Value Threshold Converged? Maximum Force 0.001199 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.021883 0.001800 NO RMS Displacement 0.005127 0.001200 NO Predicted change in Energy=-2.097025D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173014 -0.653752 -1.596940 2 6 0 -0.287081 0.102896 -0.830655 3 6 0 -2.064599 0.632140 0.736134 4 6 0 -2.951244 -0.135326 -0.041302 5 6 0 -2.510202 -0.771704 -1.200730 6 1 0 -0.825519 -1.149626 -2.501564 7 1 0 0.753428 0.190002 -1.143867 8 1 0 -3.993210 -0.228044 0.261881 9 1 0 -3.206488 -1.358615 -1.798223 10 6 0 -0.721448 0.753720 0.336580 11 6 0 0.307967 1.551782 1.096312 12 1 0 0.694739 2.391995 0.474201 13 1 0 1.161747 0.908508 1.395764 14 6 0 -2.574757 1.306666 1.958822 15 1 0 -3.487459 0.836195 2.366051 16 1 0 -2.868938 2.354321 1.730573 17 16 0 -1.245310 1.278413 3.206312 18 8 0 -0.157165 2.230006 2.257422 19 8 0 -1.643338 2.158692 4.303997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394484 0.000000 3 C 2.809213 2.427858 0.000000 4 C 2.418859 2.788834 1.406965 0.000000 5 C 1.399631 2.417467 2.433266 1.394190 0.000000 6 H 1.088571 2.156540 3.897781 3.405935 2.161747 7 H 2.151366 1.090114 3.416309 3.878928 3.402851 8 H 3.404402 3.877957 2.164342 1.089133 2.152699 9 H 2.161565 3.405164 3.419061 2.156004 1.089163 10 C 2.433802 1.405235 1.406584 2.430060 2.808894 11 C 3.783027 2.483255 2.569929 3.842259 4.314749 12 H 4.129734 2.811866 3.283236 4.466126 4.804792 13 H 4.104637 2.775798 3.304663 4.480116 4.800844 14 C 4.295529 3.803118 1.486678 2.494310 3.782401 15 H 4.825132 4.582475 2.173201 2.650798 4.032654 16 H 4.795520 4.277241 2.145176 3.056904 4.300380 17 S 5.177810 4.312441 2.681545 3.931395 5.022444 18 O 4.919768 3.752025 2.916470 4.322709 5.148385 19 O 6.553786 5.694769 3.903521 5.084759 6.296086 6 7 8 9 10 6 H 0.000000 7 H 2.476089 0.000000 8 H 4.303511 4.968045 0.000000 9 H 2.491461 4.302015 2.478135 0.000000 10 C 3.418862 2.164431 3.416705 3.898047 0.000000 11 C 4.639731 2.659188 4.729078 5.403715 1.507909 12 H 4.869234 2.733196 5.374621 5.869459 2.169900 13 H 4.834698 2.670712 5.399169 5.867101 2.166161 14 C 5.384073 4.685129 2.692016 4.649536 2.524316 15 H 5.892630 5.542763 2.411622 4.715646 3.431672 16 H 5.862098 5.105705 3.176422 5.133443 3.019413 17 S 6.217029 4.909547 4.300005 5.987111 2.963966 18 O 5.875079 4.069344 4.973876 6.214888 2.487462 19 O 7.611141 6.268928 5.249487 7.214706 4.308623 11 12 13 14 15 11 C 0.000000 12 H 1.114708 0.000000 13 H 1.110141 1.807792 0.000000 14 C 3.018957 3.751219 3.799609 0.000000 15 H 4.065656 4.846688 4.749927 1.104628 0.000000 16 H 3.337526 3.778847 4.295218 1.111855 1.758155 17 S 2.634293 3.531046 3.034607 1.823310 2.434918 18 O 1.422853 1.982891 2.056293 2.605086 3.611837 19 O 3.803311 4.493147 4.229572 2.663333 2.984195 16 17 18 19 16 H 0.000000 17 S 2.443676 0.000000 18 O 2.765274 1.729156 0.000000 19 O 2.857075 1.462269 2.530270 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 -3.174204 0.388261 -0.212113 2 6 0 -2.079456 1.247476 -0.123445 3 6 0 -0.595488 -0.646281 0.202155 4 6 0 -1.705067 -1.506330 0.108882 5 6 0 -2.985550 -0.993568 -0.094113 6 1 0 -4.172708 0.791704 -0.370898 7 1 0 -2.232718 2.322674 -0.217308 8 1 0 -1.563368 -2.582149 0.202403 9 1 0 -3.838238 -1.668096 -0.159017 10 6 0 -0.784997 0.742710 0.086962 11 6 0 0.334401 1.749340 0.173167 12 1 0 0.189121 2.428345 1.045187 13 1 0 0.383845 2.362609 -0.750884 14 6 0 0.752648 -1.229273 0.432075 15 1 0 0.828516 -2.285812 0.118747 16 1 0 0.994264 -1.233415 1.517353 17 16 0 1.961075 -0.216048 -0.483095 18 8 0 1.633122 1.222472 0.418618 19 8 0 3.299422 -0.621609 -0.055803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4034268 0.6884319 0.5571633 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 339.8140112735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000086 -0.000033 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721884656447E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9979 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 0.000287164 0.000129064 0.000093117 2 6 -0.000015532 -0.000271077 -0.000311077 3 6 0.000012122 0.000069776 0.000098702 4 6 0.000035935 -0.000284454 -0.000254805 5 6 -0.000236210 0.000121903 0.000160899 6 1 -0.000045367 -0.000049078 -0.000020349 7 1 -0.000059008 0.000148484 -0.000034287 8 1 -0.000002398 0.000039072 0.000051692 9 1 0.000047185 -0.000071175 -0.000030508 10 6 0.000018048 0.000087079 0.000228184 11 6 -0.000081735 0.000295255 -0.000339668 12 1 -0.000091445 -0.000043691 0.000040351 13 1 0.000105508 -0.000012122 0.000161687 14 6 -0.000204136 -0.000127653 -0.000092950 15 1 0.000068848 0.000225250 -0.000001726 16 1 -0.000003942 0.000010214 0.000053253 17 16 -0.000249118 0.000046668 0.000328004 18 8 0.000358130 -0.000252681 0.000078042 19 8 0.000055951 -0.000060836 -0.000208562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358130 RMS 0.000159200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229956 RMS 0.000080591 Search for a local minimum. Step number 11 out of a maximum of 111 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 9 10 11 DE= -2.50D-05 DEPred=-2.10D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-02 DXNew= 4.4060D+00 1.5548D-01 Trust test= 1.19D+00 RLast= 5.18D-02 DXMaxT set to 2.62D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00310 0.00699 0.01336 0.01572 0.01913 Eigenvalues --- 0.02075 0.02147 0.02155 0.02156 0.02189 Eigenvalues --- 0.02254 0.04355 0.05459 0.06376 0.06879 Eigenvalues --- 0.07118 0.09318 0.10266 0.11839 0.12233 Eigenvalues --- 0.13712 0.15506 0.15994 0.16002 0.16028 Eigenvalues --- 0.17235 0.19217 0.21986 0.22148 0.22761 Eigenvalues --- 0.24166 0.24618 0.27299 0.28432 0.33237 Eigenvalues --- 0.33704 0.33722 0.33729 0.34272 0.35889 Eigenvalues --- 0.36947 0.37123 0.37200 0.38898 0.41402 Eigenvalues --- 0.42378 0.44168 0.45206 0.46597 0.48785 Eigenvalues --- 0.62536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.91856939D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.88049 -0.72449 -0.25879 0.10280 Iteration 1 RMS(Cart)= 0.00846037 RMS(Int)= 0.00007937 Iteration 2 RMS(Cart)= 0.00009248 RMS(Int)= 0.00003435 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63519 -0.00016 -0.00092 -0.00059 -0.00152 2.63367 R2 2.64492 0.00014 0.00109 0.00010 0.00116 2.64608 R3 2.05710 0.00002 0.00029 -0.00007 0.00022 2.05732 R4 2.06002 -0.00003 -0.00039 0.00005 -0.00034 2.05967 R5 2.65551 0.00023 0.00071 0.00042 0.00115 2.65666 R6 2.65878 0.00017 0.00081 0.00024 0.00106 2.65984 R7 2.65806 0.00013 -0.00040 -0.00042 -0.00074 2.65732 R8 2.80941 0.00012 -0.00151 0.00064 -0.00083 2.80859 R9 2.63464 -0.00012 -0.00120 -0.00024 -0.00146 2.63318 R10 2.05816 0.00001 -0.00019 0.00008 -0.00011 2.05806 R11 2.05822 0.00002 0.00038 -0.00014 0.00024 2.05846 R12 2.84953 0.00003 -0.00035 -0.00033 -0.00067 2.84887 R13 2.10649 -0.00009 -0.00018 -0.00023 -0.00041 2.10608 R14 2.09786 0.00013 0.00058 0.00047 0.00105 2.09892 R15 2.68880 -0.00008 -0.00134 0.00093 -0.00045 2.68835 R16 2.08744 -0.00015 -0.00044 -0.00008 -0.00052 2.08693 R17 2.10110 0.00000 -0.00040 0.00025 -0.00015 2.10095 R18 3.44556 0.00008 -0.00043 0.00055 0.00011 3.44567 R19 3.26763 0.00014 -0.00214 0.00034 -0.00185 3.26578 R20 2.76329 -0.00021 -0.00006 -0.00008 -0.00013 2.76316 A1 2.09109 0.00003 0.00044 -0.00011 0.00035 2.09144 A2 2.09557 0.00005 0.00145 0.00005 0.00149 2.09707 A3 2.09652 -0.00008 -0.00189 0.00006 -0.00184 2.09468 A4 2.08504 0.00005 0.00208 -0.00034 0.00171 2.08675 A5 2.10757 0.00001 -0.00069 0.00024 -0.00038 2.10719 A6 2.09058 -0.00005 -0.00139 0.00009 -0.00133 2.08925 A7 2.08513 -0.00006 0.00012 -0.00012 0.00003 2.08516 A8 2.07794 0.00007 0.00046 0.00062 0.00096 2.07890 A9 2.12008 -0.00001 -0.00063 -0.00050 -0.00099 2.11909 A10 2.10499 0.00003 -0.00042 0.00015 -0.00021 2.10478 A11 2.08922 -0.00008 -0.00107 -0.00025 -0.00135 2.08786 A12 2.08896 0.00005 0.00149 0.00010 0.00156 2.09052 A13 2.09345 0.00002 0.00013 -0.00004 0.00011 2.09355 A14 2.09542 -0.00008 -0.00158 -0.00014 -0.00173 2.09369 A15 2.09432 0.00006 0.00145 0.00018 0.00162 2.09595 A16 2.08413 -0.00003 0.00021 -0.00012 0.00012 2.08425 A17 2.04047 -0.00002 0.00021 -0.00037 -0.00028 2.04019 A18 2.15858 0.00005 -0.00042 0.00049 0.00016 2.15874 A19 1.93329 0.00005 -0.00019 -0.00057 -0.00077 1.93252 A20 1.93292 0.00006 -0.00139 0.00025 -0.00114 1.93178 A21 2.02668 -0.00004 0.00224 0.00137 0.00365 2.03033 A22 1.89701 0.00002 0.00181 -0.00031 0.00150 1.89851 A23 1.78193 0.00003 0.00054 -0.00015 0.00037 1.78230 A24 1.88335 -0.00013 -0.00285 -0.00071 -0.00355 1.87980 A25 1.97522 0.00016 -0.00085 0.00194 0.00105 1.97627 A26 1.92781 -0.00001 0.00144 -0.00007 0.00137 1.92918 A27 1.88122 -0.00004 0.00022 -0.00071 -0.00037 1.88085 A28 1.83214 -0.00007 -0.00123 -0.00062 -0.00184 1.83030 A29 1.92157 -0.00007 0.00145 -0.00059 0.00081 1.92238 A30 1.92621 0.00003 -0.00113 0.00005 -0.00107 1.92514 A31 1.64573 0.00002 0.00204 0.00110 0.00309 1.64882 A32 1.88158 -0.00001 -0.00192 0.00041 -0.00150 1.88008 A33 1.82548 -0.00004 -0.00229 -0.00099 -0.00328 1.82220 A34 1.97274 0.00015 0.00506 0.00343 0.00844 1.98118 D1 3.14036 0.00005 0.00507 0.00044 0.00551 -3.13731 D2 -0.00283 0.00002 0.00452 -0.00128 0.00323 0.00039 D3 -0.00311 0.00005 0.00733 -0.00053 0.00681 0.00370 D4 3.13688 0.00002 0.00679 -0.00225 0.00453 3.14140 D5 -0.00215 0.00002 -0.00083 0.00132 0.00048 -0.00167 D6 3.13760 0.00002 0.00004 0.00038 0.00041 3.13801 D7 3.14133 0.00002 -0.00311 0.00229 -0.00082 3.14051 D8 -0.00211 0.00002 -0.00224 0.00135 -0.00089 -0.00300 D9 0.00557 -0.00007 -0.00551 -0.00012 -0.00562 -0.00006 D10 -3.13834 -0.00005 -0.00305 -0.00199 -0.00501 3.13984 D11 -3.13763 -0.00009 -0.00606 -0.00185 -0.00791 3.13764 D12 0.00165 -0.00008 -0.00359 -0.00372 -0.00730 -0.00565 D13 -0.00159 -0.00002 0.00076 -0.00144 -0.00068 -0.00227 D14 -3.13638 -0.00001 0.00099 -0.00060 0.00038 -3.13600 D15 3.13134 -0.00005 -0.00013 -0.00025 -0.00035 3.13099 D16 -0.00345 -0.00004 0.00010 0.00059 0.00071 -0.00274 D17 -0.00333 0.00006 0.00284 0.00147 0.00431 0.00098 D18 3.14074 0.00005 0.00018 0.00348 0.00366 -3.13879 D19 -3.13605 0.00009 0.00370 0.00025 0.00396 -3.13209 D20 0.00802 0.00008 0.00104 0.00225 0.00331 0.01133 D21 0.39925 -0.00005 -0.00554 -0.00717 -0.01272 0.38653 D22 -1.64911 -0.00006 -0.00442 -0.00758 -0.01200 -1.66111 D23 2.52846 -0.00006 -0.00410 -0.00716 -0.01128 2.51718 D24 -2.75119 -0.00009 -0.00641 -0.00595 -0.01238 -2.76357 D25 1.48364 -0.00009 -0.00529 -0.00637 -0.01166 1.47198 D26 -0.62198 -0.00009 -0.00497 -0.00594 -0.01094 -0.63291 D27 0.00436 -0.00003 -0.00179 0.00004 -0.00174 0.00261 D28 -3.13539 -0.00002 -0.00265 0.00099 -0.00167 -3.13706 D29 3.13915 -0.00003 -0.00203 -0.00080 -0.00281 3.13634 D30 -0.00060 -0.00003 -0.00289 0.00014 -0.00274 -0.00334 D31 1.09457 0.00002 0.00589 0.00934 0.01521 1.10978 D32 -1.01161 -0.00008 0.00466 0.00994 0.01459 -0.99702 D33 3.11606 0.00007 0.00791 0.00964 0.01754 3.13359 D34 -2.04944 0.00004 0.00847 0.00738 0.01585 -2.03359 D35 2.12757 -0.00006 0.00724 0.00799 0.01523 2.14279 D36 -0.02796 0.00009 0.01049 0.00768 0.01818 -0.00978 D37 0.72843 -0.00017 -0.01520 -0.01161 -0.02683 0.70160 D38 2.83325 -0.00011 -0.01386 -0.01168 -0.02555 2.80770 D39 -1.45264 -0.00012 -0.01268 -0.01237 -0.02506 -1.47770 D40 1.08846 -0.00006 -0.00041 0.00124 0.00085 1.08931 D41 2.95294 -0.00010 -0.00247 0.00066 -0.00181 2.95113 D42 -3.03266 0.00007 -0.00040 0.00281 0.00242 -3.03025 D43 -1.16819 0.00003 -0.00246 0.00222 -0.00023 -1.16842 D44 -1.01816 -0.00004 -0.00171 0.00174 0.00004 -1.01812 D45 0.84631 -0.00007 -0.00377 0.00116 -0.00262 0.84370 D46 -1.18907 0.00010 0.01078 0.00740 0.01817 -1.17090 D47 -3.10299 0.00010 0.01257 0.00681 0.01938 -3.08361 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.032781 0.001800 NO RMS Displacement 0.008478 0.001200 NO Predicted change in Energy=-1.279764D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.172102 -0.655425 -1.595321 2 6 0 -0.287638 0.104797 -0.832345 3 6 0 -2.065030 0.633479 0.735203 4 6 0 -2.951169 -0.137175 -0.040674 5 6 0 -2.509333 -0.775589 -1.197751 6 1 0 -0.825528 -1.154606 -2.498619 7 1 0 0.751341 0.198657 -1.148042 8 1 0 -3.992982 -0.228512 0.263257 9 1 0 -3.203209 -1.366509 -1.794328 10 6 0 -0.722133 0.754736 0.336066 11 6 0 0.307368 1.551762 1.096064 12 1 0 0.682031 2.401442 0.479816 13 1 0 1.168001 0.910174 1.381248 14 6 0 -2.574650 1.311289 1.955765 15 1 0 -3.494015 0.850451 2.358250 16 1 0 -2.858065 2.362088 1.728746 17 16 0 -1.250877 1.269711 3.208990 18 8 0 -0.147561 2.212659 2.270835 19 8 0 -1.646339 2.154840 4.303606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393681 0.000000 3 C 2.808903 2.428134 0.000000 4 C 2.418799 2.789210 1.407528 0.000000 5 C 1.400246 2.417547 2.432939 1.393420 0.000000 6 H 1.088688 2.156824 3.897591 3.405144 2.161275 7 H 2.151545 1.089931 3.415791 3.879127 3.403472 8 H 3.404985 3.878274 2.163969 1.089078 2.152917 9 H 2.161166 3.404513 3.419639 2.156406 1.089290 10 C 2.433368 1.405842 1.406195 2.430234 2.808661 11 C 3.782070 2.483244 2.569384 3.842232 4.314158 12 H 4.133816 2.817197 3.276775 4.462692 4.805472 13 H 4.097211 2.769027 3.308537 4.481781 4.797481 14 C 4.294801 3.802579 1.486241 2.495112 3.782062 15 H 4.825937 4.584404 2.173329 2.650457 4.032214 16 H 4.795548 4.273365 2.145722 3.063630 4.304767 17 S 5.176269 4.314771 2.680906 3.928185 5.018599 18 O 4.921661 3.753988 2.920386 4.327240 5.151571 19 O 6.551322 5.694448 3.901710 5.082192 6.292623 6 7 8 9 10 6 H 0.000000 7 H 2.478285 0.000000 8 H 4.303297 4.968182 0.000000 9 H 2.488834 4.301848 2.480409 0.000000 10 C 3.419315 2.164007 3.416215 3.897947 0.000000 11 C 4.640003 2.657822 4.728208 5.403223 1.507555 12 H 4.877426 2.739888 5.368360 5.870628 2.168866 13 H 4.826059 2.660295 5.402060 5.863023 2.165450 14 C 5.383456 4.683352 2.692069 4.650686 2.522895 15 H 5.893238 5.544544 2.408761 4.716289 3.432451 16 H 5.862504 5.097466 3.185421 5.141363 3.014190 17 S 6.215709 4.913224 4.294317 5.982846 2.966221 18 O 5.877567 4.068531 4.977644 6.218759 2.489780 19 O 7.608970 6.268651 5.245143 7.211694 4.307647 11 12 13 14 15 11 C 0.000000 12 H 1.114490 0.000000 13 H 1.110699 1.809040 0.000000 14 C 3.017109 3.738025 3.807676 0.000000 15 H 4.066382 4.834609 4.763664 1.104353 0.000000 16 H 3.328195 3.754151 4.293951 1.111774 1.756631 17 S 2.640481 3.530628 3.053011 1.823370 2.435407 18 O 1.422615 1.982828 2.053907 2.608160 3.614139 19 O 3.803814 4.483691 4.243804 2.661897 2.983244 16 17 18 19 16 H 0.000000 17 S 2.442839 0.000000 18 O 2.768216 1.728176 0.000000 19 O 2.853268 1.462199 2.526230 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 -3.173406 0.387343 -0.214061 2 6 0 -2.080924 1.247448 -0.118932 3 6 0 -0.595259 -0.645453 0.205967 4 6 0 -1.704034 -1.506886 0.107542 5 6 0 -2.983501 -0.995207 -0.099261 6 1 0 -4.172467 0.788194 -0.376660 7 1 0 -2.234309 2.323101 -0.204919 8 1 0 -1.560237 -2.582347 0.201332 9 1 0 -3.836346 -1.669160 -0.169947 10 6 0 -0.785604 0.743059 0.091138 11 6 0 0.332662 1.750359 0.178025 12 1 0 0.194459 2.418020 1.059624 13 1 0 0.371073 2.374037 -0.740236 14 6 0 0.752761 -1.225823 0.440323 15 1 0 0.829324 -2.285385 0.138557 16 1 0 0.996757 -1.219756 1.524975 17 16 0 1.959889 -0.220488 -0.485325 18 8 0 1.636855 1.227606 0.400827 19 8 0 3.297816 -0.621097 -0.052324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4009154 0.6887211 0.5572357 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 339.8166772383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000539 -0.000102 -0.000085 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722073197128E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9979 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 -0.000050773 -0.000178185 -0.000124372 2 6 0.000040581 0.000089838 0.000052627 3 6 0.000025714 -0.000095277 -0.000049876 4 6 0.000005436 0.000083699 0.000106207 5 6 -0.000006710 -0.000096197 -0.000168672 6 1 0.000036502 0.000093207 -0.000024192 7 1 0.000058754 -0.000072916 -0.000049411 8 1 -0.000043135 -0.000064440 0.000003014 9 1 -0.000016509 -0.000001533 0.000071980 10 6 -0.000119604 0.000091025 0.000149962 11 6 0.000051379 0.000012638 -0.000212893 12 1 0.000035473 0.000021571 -0.000006144 13 1 0.000023205 0.000138568 0.000083313 14 6 -0.000164497 -0.000007843 -0.000083599 15 1 0.000024655 0.000083136 0.000074502 16 1 0.000008660 0.000062559 -0.000064091 17 16 -0.000175796 -0.000042692 0.000206122 18 8 0.000234038 -0.000046640 0.000022020 19 8 0.000032625 -0.000070518 0.000013503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234038 RMS 0.000091733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213861 RMS 0.000062623 Search for a local minimum. Step number 12 out of a maximum of 111 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 9 10 11 12 DE= -1.89D-05 DEPred=-1.28D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 7.53D-02 DXNew= 4.4060D+00 2.2577D-01 Trust test= 1.47D+00 RLast= 7.53D-02 DXMaxT set to 2.62D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00222 0.00570 0.01293 0.01644 0.01968 Eigenvalues --- 0.02098 0.02149 0.02155 0.02159 0.02238 Eigenvalues --- 0.02249 0.04376 0.05476 0.06430 0.06876 Eigenvalues --- 0.07095 0.09287 0.10263 0.11859 0.12354 Eigenvalues --- 0.13733 0.15981 0.16001 0.16003 0.16075 Eigenvalues --- 0.17415 0.19271 0.21971 0.22140 0.22833 Eigenvalues --- 0.24233 0.24609 0.27261 0.28452 0.33321 Eigenvalues --- 0.33710 0.33724 0.33759 0.34590 0.35936 Eigenvalues --- 0.36892 0.37201 0.37289 0.39181 0.41391 Eigenvalues --- 0.42376 0.44499 0.45363 0.46601 0.48785 Eigenvalues --- 0.66664 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.17942349D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60660 -0.78446 0.12215 0.06844 -0.01273 Iteration 1 RMS(Cart)= 0.00740953 RMS(Int)= 0.00004701 Iteration 2 RMS(Cart)= 0.00005376 RMS(Int)= 0.00002002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63367 0.00015 -0.00063 0.00039 -0.00024 2.63343 R2 2.64608 0.00005 0.00036 0.00033 0.00070 2.64678 R3 2.05732 -0.00001 0.00007 0.00000 0.00008 2.05740 R4 2.05967 0.00006 -0.00015 0.00024 0.00010 2.05977 R5 2.65666 0.00014 0.00037 0.00031 0.00068 2.65733 R6 2.65984 0.00006 0.00031 0.00007 0.00038 2.66022 R7 2.65732 0.00007 -0.00024 -0.00028 -0.00054 2.65678 R8 2.80859 0.00012 -0.00029 -0.00065 -0.00094 2.80765 R9 2.63318 0.00015 -0.00054 0.00019 -0.00035 2.63283 R10 2.05806 0.00005 -0.00002 0.00013 0.00011 2.05817 R11 2.05846 -0.00003 0.00006 -0.00005 0.00002 2.05848 R12 2.84887 0.00011 -0.00042 0.00031 -0.00012 2.84874 R13 2.10608 0.00003 -0.00027 0.00015 -0.00012 2.10596 R14 2.09892 -0.00004 0.00052 -0.00025 0.00027 2.09919 R15 2.68835 0.00002 0.00011 -0.00012 -0.00002 2.68833 R16 2.08693 -0.00003 -0.00038 -0.00006 -0.00045 2.08648 R17 2.10095 0.00007 0.00001 0.00004 0.00005 2.10100 R18 3.44567 0.00013 0.00024 0.00010 0.00035 3.44602 R19 3.26578 0.00021 -0.00030 0.00008 -0.00023 3.26555 R20 2.76316 -0.00004 -0.00013 0.00037 0.00023 2.76339 A1 2.09144 -0.00004 0.00011 -0.00008 0.00004 2.09148 A2 2.09707 -0.00005 0.00052 -0.00027 0.00025 2.09732 A3 2.09468 0.00008 -0.00063 0.00035 -0.00029 2.09439 A4 2.08675 -0.00010 0.00052 -0.00033 0.00020 2.08695 A5 2.10719 0.00005 -0.00005 0.00007 0.00000 2.10719 A6 2.08925 0.00005 -0.00048 0.00027 -0.00020 2.08904 A7 2.08516 0.00001 0.00001 0.00034 0.00035 2.08551 A8 2.07890 0.00002 0.00059 0.00038 0.00102 2.07992 A9 2.11909 -0.00002 -0.00059 -0.00072 -0.00137 2.11773 A10 2.10478 0.00005 -0.00002 -0.00005 -0.00009 2.10469 A11 2.08786 0.00002 -0.00056 0.00024 -0.00032 2.08755 A12 2.09052 -0.00007 0.00058 -0.00018 0.00041 2.09093 A13 2.09355 -0.00002 0.00000 -0.00009 -0.00009 2.09347 A14 2.09369 0.00007 -0.00062 0.00038 -0.00024 2.09344 A15 2.09595 -0.00005 0.00062 -0.00029 0.00033 2.09628 A16 2.08425 -0.00004 -0.00002 -0.00019 -0.00021 2.08404 A17 2.04019 -0.00003 -0.00017 -0.00005 -0.00016 2.04003 A18 2.15874 0.00008 0.00019 0.00024 0.00037 2.15911 A19 1.93252 0.00007 -0.00015 0.00038 0.00025 1.93277 A20 1.93178 0.00012 -0.00046 0.00062 0.00017 1.93195 A21 2.03033 -0.00006 0.00156 0.00047 0.00195 2.03228 A22 1.89851 -0.00006 0.00047 -0.00017 0.00029 1.89880 A23 1.78230 0.00004 0.00013 0.00036 0.00051 1.78281 A24 1.87980 -0.00012 -0.00154 -0.00176 -0.00327 1.87653 A25 1.97627 0.00009 0.00117 0.00036 0.00155 1.97782 A26 1.92918 -0.00004 0.00036 0.00009 0.00045 1.92963 A27 1.88085 -0.00002 -0.00054 -0.00130 -0.00189 1.87896 A28 1.83030 -0.00001 -0.00091 0.00043 -0.00048 1.82982 A29 1.92238 -0.00009 0.00040 -0.00030 0.00012 1.92250 A30 1.92514 0.00007 -0.00048 0.00080 0.00033 1.92546 A31 1.64882 -0.00001 0.00110 0.00000 0.00105 1.64987 A32 1.88008 0.00009 -0.00040 0.00048 0.00010 1.88018 A33 1.82220 0.00001 -0.00140 -0.00002 -0.00140 1.82079 A34 1.98118 0.00008 0.00367 0.00147 0.00505 1.98623 D1 -3.13731 -0.00003 0.00220 -0.00177 0.00043 -3.13688 D2 0.00039 -0.00002 0.00097 -0.00045 0.00052 0.00092 D3 0.00370 -0.00004 0.00254 -0.00202 0.00052 0.00422 D4 3.14140 -0.00003 0.00131 -0.00070 0.00061 -3.14117 D5 -0.00167 0.00002 0.00092 0.00041 0.00133 -0.00034 D6 3.13801 0.00002 0.00081 0.00097 0.00178 3.13979 D7 3.14051 0.00003 0.00058 0.00066 0.00124 -3.14144 D8 -0.00300 0.00004 0.00047 0.00122 0.00169 -0.00131 D9 -0.00006 -0.00001 -0.00293 0.00015 -0.00278 -0.00283 D10 3.13984 -0.00001 -0.00339 0.00071 -0.00269 3.13715 D11 3.13764 0.00001 -0.00416 0.00147 -0.00269 3.13496 D12 -0.00565 0.00000 -0.00462 0.00203 -0.00260 -0.00825 D13 -0.00227 -0.00002 -0.00113 -0.00022 -0.00135 -0.00362 D14 -3.13600 -0.00003 -0.00053 -0.00121 -0.00174 -3.13774 D15 3.13099 -0.00003 -0.00114 -0.00009 -0.00123 3.12976 D16 -0.00274 -0.00004 -0.00054 -0.00108 -0.00162 -0.00436 D17 0.00098 0.00002 0.00298 0.00018 0.00316 0.00414 D18 -3.13879 0.00003 0.00348 -0.00042 0.00307 -3.13573 D19 -3.13209 0.00003 0.00298 0.00005 0.00303 -3.12906 D20 0.01133 0.00004 0.00349 -0.00055 0.00293 0.01426 D21 0.38653 0.00000 -0.00770 -0.00352 -0.01122 0.37531 D22 -1.66111 -0.00002 -0.00754 -0.00436 -0.01191 -1.67302 D23 2.51718 -0.00007 -0.00683 -0.00458 -0.01140 2.50578 D24 -2.76357 -0.00001 -0.00770 -0.00339 -0.01109 -2.77465 D25 1.47198 -0.00004 -0.00755 -0.00423 -0.01178 1.46020 D26 -0.63291 -0.00008 -0.00683 -0.00445 -0.01127 -0.64418 D27 0.00261 -0.00001 -0.00083 -0.00008 -0.00091 0.00170 D28 -3.13706 -0.00001 -0.00072 -0.00064 -0.00136 -3.13843 D29 3.13634 0.00001 -0.00144 0.00091 -0.00053 3.13581 D30 -0.00334 0.00000 -0.00132 0.00035 -0.00098 -0.00432 D31 1.10978 0.00002 0.00657 0.00609 0.01267 1.12245 D32 -0.99702 -0.00004 0.00638 0.00565 0.01202 -0.98499 D33 3.13359 0.00007 0.00766 0.00715 0.01481 -3.13478 D34 -2.03359 0.00001 0.00608 0.00668 0.01276 -2.02083 D35 2.14279 -0.00004 0.00590 0.00624 0.01212 2.15491 D36 -0.00978 0.00007 0.00717 0.00774 0.01491 0.00513 D37 0.70160 -0.00010 -0.01194 -0.00834 -0.02030 0.68130 D38 2.80770 -0.00003 -0.01119 -0.00736 -0.01856 2.78914 D39 -1.47770 -0.00012 -0.01120 -0.00806 -0.01926 -1.49696 D40 1.08931 -0.00001 0.00132 0.00322 0.00453 1.09384 D41 2.95113 0.00001 0.00016 0.00328 0.00342 2.95455 D42 -3.03025 0.00004 0.00267 0.00263 0.00528 -3.02496 D43 -1.16842 0.00006 0.00150 0.00269 0.00418 -1.16424 D44 -1.01812 0.00002 0.00151 0.00345 0.00495 -1.01317 D45 0.84370 0.00004 0.00034 0.00350 0.00385 0.84755 D46 -1.17090 0.00004 0.00802 0.00312 0.01116 -1.15974 D47 -3.08361 -0.00005 0.00835 0.00262 0.01099 -3.07262 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.028031 0.001800 NO RMS Displacement 0.007419 0.001200 NO Predicted change in Energy=-4.756855D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.171699 -0.657065 -1.594096 2 6 0 -0.288172 0.105802 -0.832911 3 6 0 -2.065768 0.635079 0.734064 4 6 0 -2.951188 -0.138803 -0.039779 5 6 0 -2.508769 -0.779239 -1.195293 6 1 0 -0.825084 -1.157041 -2.496986 7 1 0 0.750384 0.201631 -1.149577 8 1 0 -3.992679 -0.230988 0.265201 9 1 0 -3.201370 -1.373717 -1.789827 10 6 0 -0.722973 0.756205 0.335559 11 6 0 0.306549 1.553235 1.095397 12 1 0 0.671982 2.410395 0.484106 13 1 0 1.172911 0.914585 1.370194 14 6 0 -2.574770 1.316723 1.952144 15 1 0 -3.499941 0.865285 2.351313 16 1 0 -2.847109 2.370433 1.724925 17 16 0 -1.255228 1.260716 3.209532 18 8 0 -0.141463 2.200206 2.280521 19 8 0 -1.647502 2.144826 4.306280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393552 0.000000 3 C 2.808794 2.428043 0.000000 4 C 2.418900 2.789363 1.407727 0.000000 5 C 1.400616 2.417781 2.432892 1.393236 0.000000 6 H 1.088728 2.156895 3.897522 3.405143 2.161466 7 H 2.151595 1.089982 3.415655 3.879328 3.403862 8 H 3.405357 3.878485 2.163998 1.089135 2.153047 9 H 2.161357 3.404613 3.419777 2.156448 1.089298 10 C 2.433568 1.406199 1.405908 2.430403 2.808943 11 C 3.782064 2.483369 2.569330 3.842456 4.314360 12 H 4.138525 2.822690 3.272538 4.460967 4.807424 13 H 4.093200 2.764518 3.312375 4.483954 4.796407 14 C 4.294213 3.801498 1.485746 2.495597 3.782033 15 H 4.827475 4.586017 2.173785 2.650781 4.033026 16 H 4.794647 4.268399 2.145635 3.069410 4.308431 17 S 5.172978 4.313973 2.678869 3.923386 5.013508 18 O 4.923214 3.755197 2.923029 4.330047 5.153883 19 O 6.549154 5.693564 3.900642 5.079644 6.289614 6 7 8 9 10 6 H 0.000000 7 H 2.478629 0.000000 8 H 4.303593 4.968441 0.000000 9 H 2.488726 4.302093 2.480955 0.000000 10 C 3.419685 2.164246 3.416208 3.898241 0.000000 11 C 4.640194 2.657768 4.728217 5.403430 1.507490 12 H 4.884129 2.748401 5.365061 5.873085 2.168943 13 H 4.820653 2.652560 5.405244 5.861432 2.165624 14 C 5.382905 4.681961 2.692889 4.651176 2.521246 15 H 5.894970 5.546344 2.407586 4.717130 3.433178 16 H 5.861415 5.090031 3.195390 5.147585 3.007993 17 S 6.212481 4.913855 4.288112 5.976729 2.966066 18 O 5.879032 4.068816 4.980369 6.221228 2.491218 19 O 7.606782 6.268352 5.241628 7.208132 4.306930 11 12 13 14 15 11 C 0.000000 12 H 1.114424 0.000000 13 H 1.110842 1.809290 0.000000 14 C 3.015286 3.727285 3.813855 0.000000 15 H 4.066935 4.824807 4.774994 1.104117 0.000000 16 H 3.318083 3.731652 4.290208 1.111801 1.756138 17 S 2.644670 3.530417 3.065751 1.823554 2.435496 18 O 1.422605 1.983173 2.051608 2.609474 3.614747 19 O 3.805005 4.478788 4.253096 2.662242 2.981719 16 17 18 19 16 H 0.000000 17 S 2.443279 0.000000 18 O 2.767341 1.728055 0.000000 19 O 2.855406 1.462322 2.524860 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 -3.172456 0.386392 -0.216856 2 6 0 -2.081128 1.247249 -0.117272 3 6 0 -0.594892 -0.644616 0.210355 4 6 0 -1.702568 -1.507198 0.106913 5 6 0 -2.981583 -0.996558 -0.103977 6 1 0 -4.171573 0.786369 -0.381517 7 1 0 -2.235122 2.323019 -0.201331 8 1 0 -1.557608 -2.582644 0.199733 9 1 0 -3.833575 -1.671038 -0.179854 10 6 0 -0.785495 0.743511 0.094812 11 6 0 0.331887 1.751587 0.182938 12 1 0 0.199234 2.411109 1.071406 13 1 0 0.363480 2.383371 -0.730199 14 6 0 0.752777 -1.222168 0.450489 15 1 0 0.831120 -2.284526 0.160091 16 1 0 0.997550 -1.204568 1.534868 17 16 0 1.957256 -0.224215 -0.486884 18 8 0 1.639746 1.231169 0.389027 19 8 0 3.296648 -0.621525 -0.054959 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3977406 0.6891624 0.5575193 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 339.8172699290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000523 -0.000104 -0.000028 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722150232673E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9979 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 -0.000219212 -0.000153247 -0.000069816 2 6 0.000006611 0.000122465 0.000176625 3 6 -0.000067698 -0.000208128 -0.000212915 4 6 0.000013993 0.000125474 0.000184235 5 6 0.000201251 -0.000112918 -0.000215958 6 1 0.000036390 0.000108477 0.000003012 7 1 0.000036732 -0.000107865 -0.000023788 8 1 -0.000018804 -0.000056657 -0.000031230 9 1 -0.000021032 0.000039048 0.000065023 10 6 0.000114633 0.000034960 -0.000078113 11 6 0.000000986 -0.000089403 -0.000073735 12 1 0.000023552 0.000014180 -0.000043168 13 1 0.000017563 0.000105645 -0.000008864 14 6 -0.000153199 0.000135461 0.000123328 15 1 -0.000048203 0.000006576 0.000066122 16 1 0.000024852 0.000052445 -0.000048109 17 16 -0.000076288 0.000137578 0.000182560 18 8 0.000064030 0.000027163 0.000082236 19 8 0.000063845 -0.000181254 -0.000077447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219212 RMS 0.000105395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294237 RMS 0.000059520 Search for a local minimum. Step number 13 out of a maximum of 111 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 9 10 11 12 13 DE= -7.70D-06 DEPred=-4.76D-06 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-02 DXNew= 4.4060D+00 1.7695D-01 Trust test= 1.62D+00 RLast= 5.90D-02 DXMaxT set to 2.62D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00125 0.00485 0.01311 0.01764 0.01999 Eigenvalues --- 0.02119 0.02136 0.02155 0.02158 0.02242 Eigenvalues --- 0.02308 0.04437 0.05424 0.06448 0.06936 Eigenvalues --- 0.07123 0.09240 0.10199 0.11744 0.12227 Eigenvalues --- 0.13787 0.15991 0.16001 0.16024 0.16211 Eigenvalues --- 0.17188 0.19241 0.21923 0.22024 0.22804 Eigenvalues --- 0.24174 0.24606 0.26997 0.28788 0.33490 Eigenvalues --- 0.33715 0.33728 0.33764 0.34745 0.36079 Eigenvalues --- 0.36915 0.37200 0.37303 0.39488 0.42265 Eigenvalues --- 0.42377 0.44859 0.46047 0.46599 0.48772 Eigenvalues --- 0.67947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.85927027D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.82935 -0.84554 -0.07643 0.09829 -0.00567 Iteration 1 RMS(Cart)= 0.00842137 RMS(Int)= 0.00005476 Iteration 2 RMS(Cart)= 0.00006458 RMS(Int)= 0.00001976 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63343 0.00010 -0.00002 -0.00015 -0.00017 2.63326 R2 2.64678 -0.00014 0.00050 -0.00040 0.00011 2.64689 R3 2.05740 -0.00004 0.00005 -0.00014 -0.00010 2.05730 R4 2.05977 0.00003 0.00013 -0.00005 0.00008 2.05985 R5 2.65733 -0.00004 0.00061 -0.00041 0.00019 2.65752 R6 2.66022 -0.00003 0.00032 -0.00026 0.00006 2.66028 R7 2.65678 0.00013 -0.00029 0.00015 -0.00016 2.65662 R8 2.80765 0.00029 -0.00042 0.00050 0.00008 2.80773 R9 2.63283 0.00016 -0.00010 0.00000 -0.00010 2.63273 R10 2.05817 0.00001 0.00012 -0.00006 0.00006 2.05822 R11 2.05848 -0.00004 -0.00001 -0.00011 -0.00012 2.05836 R12 2.84874 0.00002 0.00015 -0.00058 -0.00044 2.84830 R13 2.10596 0.00004 -0.00007 0.00006 -0.00002 2.10594 R14 2.09919 -0.00005 0.00018 -0.00007 0.00011 2.09929 R15 2.68833 0.00010 0.00006 0.00031 0.00036 2.68870 R16 2.08648 0.00006 -0.00032 0.00012 -0.00021 2.08627 R17 2.10100 0.00005 0.00011 -0.00005 0.00005 2.10105 R18 3.44602 0.00011 0.00032 0.00021 0.00054 3.44656 R19 3.26555 0.00009 -0.00005 -0.00028 -0.00032 3.26523 R20 2.76339 -0.00018 0.00012 -0.00059 -0.00046 2.76293 A1 2.09148 -0.00001 0.00000 0.00006 0.00006 2.09153 A2 2.09732 -0.00007 0.00008 -0.00028 -0.00020 2.09712 A3 2.09439 0.00008 -0.00008 0.00022 0.00014 2.09453 A4 2.08695 -0.00010 -0.00003 -0.00021 -0.00024 2.08671 A5 2.10719 0.00004 0.00006 0.00002 0.00007 2.10726 A6 2.08904 0.00006 -0.00002 0.00019 0.00017 2.08921 A7 2.08551 -0.00003 0.00026 0.00002 0.00029 2.08580 A8 2.07992 0.00006 0.00088 0.00051 0.00143 2.08135 A9 2.11773 -0.00003 -0.00114 -0.00053 -0.00172 2.11601 A10 2.10469 0.00002 -0.00003 -0.00011 -0.00015 2.10454 A11 2.08755 0.00006 -0.00014 0.00023 0.00010 2.08764 A12 2.09093 -0.00007 0.00018 -0.00013 0.00005 2.09097 A13 2.09347 0.00000 -0.00007 0.00005 -0.00002 2.09344 A14 2.09344 0.00007 -0.00006 0.00018 0.00012 2.09356 A15 2.09628 -0.00007 0.00014 -0.00023 -0.00009 2.09618 A16 2.08404 -0.00003 -0.00022 -0.00004 -0.00025 2.08378 A17 2.04003 0.00000 -0.00003 -0.00005 -0.00003 2.04001 A18 2.15911 0.00003 0.00025 0.00009 0.00028 2.15939 A19 1.93277 -0.00001 0.00031 -0.00062 -0.00029 1.93248 A20 1.93195 0.00006 0.00028 0.00026 0.00056 1.93251 A21 2.03228 0.00000 0.00136 0.00062 0.00189 2.03416 A22 1.89880 -0.00004 0.00007 -0.00024 -0.00018 1.89862 A23 1.78281 0.00004 0.00033 0.00029 0.00065 1.78346 A24 1.87653 -0.00006 -0.00245 -0.00036 -0.00278 1.87375 A25 1.97782 0.00004 0.00139 0.00039 0.00179 1.97962 A26 1.92963 0.00000 0.00029 0.00021 0.00051 1.93014 A27 1.87896 -0.00005 -0.00161 -0.00135 -0.00300 1.87597 A28 1.82982 0.00000 -0.00031 0.00028 -0.00003 1.82979 A29 1.92250 -0.00002 0.00000 0.00031 0.00033 1.92283 A30 1.92546 0.00003 0.00029 0.00023 0.00053 1.92599 A31 1.64987 0.00001 0.00060 0.00016 0.00072 1.65058 A32 1.88018 0.00007 0.00027 0.00034 0.00064 1.88081 A33 1.82079 0.00002 -0.00090 0.00003 -0.00086 1.81993 A34 1.98623 0.00003 0.00360 0.00096 0.00447 1.99070 D1 -3.13688 -0.00004 -0.00005 -0.00118 -0.00123 -3.13811 D2 0.00092 -0.00003 0.00010 -0.00137 -0.00127 -0.00036 D3 0.00422 -0.00005 -0.00016 -0.00144 -0.00160 0.00263 D4 -3.14117 -0.00004 -0.00001 -0.00163 -0.00164 3.14038 D5 -0.00034 0.00001 0.00123 0.00009 0.00132 0.00098 D6 3.13979 0.00001 0.00151 0.00007 0.00158 3.14137 D7 -3.14144 0.00003 0.00135 0.00034 0.00169 -3.13975 D8 -0.00131 0.00002 0.00162 0.00032 0.00194 0.00063 D9 -0.00283 0.00002 -0.00199 0.00165 -0.00034 -0.00317 D10 3.13715 0.00002 -0.00206 0.00182 -0.00024 3.13691 D11 3.13496 0.00003 -0.00184 0.00146 -0.00038 3.13458 D12 -0.00825 0.00003 -0.00191 0.00163 -0.00028 -0.00852 D13 -0.00362 -0.00002 -0.00123 -0.00062 -0.00185 -0.00546 D14 -3.13774 -0.00001 -0.00160 -0.00005 -0.00166 -3.13940 D15 3.12976 -0.00002 -0.00116 -0.00004 -0.00119 3.12857 D16 -0.00436 -0.00002 -0.00153 0.00053 -0.00100 -0.00536 D17 0.00414 0.00000 0.00253 -0.00065 0.00188 0.00602 D18 -3.13573 0.00000 0.00260 -0.00084 0.00177 -3.13395 D19 -3.12906 0.00000 0.00245 -0.00125 0.00120 -3.12786 D20 0.01426 0.00001 0.00252 -0.00143 0.00109 0.01536 D21 0.37531 0.00001 -0.00875 -0.00307 -0.01180 0.36350 D22 -1.67302 -0.00002 -0.00945 -0.00382 -0.01327 -1.68630 D23 2.50578 -0.00002 -0.00898 -0.00338 -0.01235 2.49343 D24 -2.77465 0.00001 -0.00867 -0.00247 -0.01113 -2.78578 D25 1.46020 -0.00002 -0.00937 -0.00322 -0.01260 1.44760 D26 -0.64418 -0.00003 -0.00890 -0.00279 -0.01168 -0.65586 D27 0.00170 0.00001 -0.00067 0.00091 0.00024 0.00194 D28 -3.13843 0.00002 -0.00095 0.00093 -0.00002 -3.13844 D29 3.13581 0.00001 -0.00030 0.00034 0.00005 3.13586 D30 -0.00432 0.00001 -0.00058 0.00037 -0.00021 -0.00452 D31 1.12245 0.00000 0.00945 0.00641 0.01587 1.13832 D32 -0.98499 0.00002 0.00897 0.00695 0.01591 -0.96909 D33 -3.13478 0.00004 0.01101 0.00674 0.01775 -3.11703 D34 -2.02083 0.00000 0.00938 0.00659 0.01597 -2.00486 D35 2.15491 0.00002 0.00890 0.00713 0.01601 2.17093 D36 0.00513 0.00004 0.01094 0.00692 0.01786 0.02299 D37 0.68130 -0.00004 -0.01491 -0.00686 -0.02178 0.65952 D38 2.78914 -0.00003 -0.01355 -0.00709 -0.02065 2.76849 D39 -1.49696 -0.00008 -0.01426 -0.00736 -0.02161 -1.51857 D40 1.09384 0.00001 0.00390 0.00242 0.00630 1.10014 D41 2.95455 0.00005 0.00320 0.00256 0.00576 2.96031 D42 -3.02496 0.00001 0.00457 0.00220 0.00677 -3.01820 D43 -1.16424 0.00005 0.00387 0.00235 0.00622 -1.15803 D44 -1.01317 0.00002 0.00436 0.00286 0.00722 -1.00595 D45 0.84755 0.00006 0.00366 0.00301 0.00668 0.85422 D46 -1.15974 -0.00001 0.00789 0.00232 0.01024 -1.14949 D47 -3.07262 -0.00009 0.00758 0.00191 0.00952 -3.06310 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.031025 0.001800 NO RMS Displacement 0.008430 0.001200 NO Predicted change in Energy=-3.499226D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.171021 -0.659565 -1.592111 2 6 0 -0.288239 0.105005 -0.831940 3 6 0 -2.066933 0.637054 0.732590 4 6 0 -2.951342 -0.140122 -0.039160 5 6 0 -2.507998 -0.782678 -1.193077 6 1 0 -0.823894 -1.159841 -2.494578 7 1 0 0.750459 0.200422 -1.148414 8 1 0 -3.992725 -0.233039 0.266076 9 1 0 -3.199722 -1.379683 -1.785982 10 6 0 -0.723875 0.757627 0.335100 11 6 0 0.304964 1.556035 1.093953 12 1 0 0.658530 2.421437 0.487332 13 1 0 1.178871 0.922458 1.356561 14 6 0 -2.575169 1.323036 1.948604 15 1 0 -3.506438 0.881703 2.344580 16 1 0 -2.835047 2.379942 1.721495 17 16 0 -1.259153 1.250274 3.209238 18 8 0 -0.135960 2.187900 2.290065 19 8 0 -1.647197 2.130303 4.310438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393460 0.000000 3 C 2.808579 2.427876 0.000000 4 C 2.418888 2.789392 1.407757 0.000000 5 C 1.400675 2.417795 2.432771 1.393183 0.000000 6 H 1.088678 2.156647 3.897254 3.405134 2.161565 7 H 2.151402 1.090025 3.415629 3.879401 3.403825 8 H 3.405407 3.878547 2.164110 1.089165 2.153055 9 H 2.161430 3.404589 3.419597 2.156291 1.089235 10 C 2.433622 1.406298 1.405824 2.430563 2.809085 11 C 3.781845 2.483232 2.569242 3.842450 4.314260 12 H 4.142936 2.828906 3.266852 4.457573 4.808017 13 H 4.088943 2.758655 3.317535 4.487290 4.795951 14 C 4.294066 3.800668 1.485788 2.496707 3.782685 15 H 4.829825 4.588065 2.174980 2.652258 4.035104 16 H 4.794535 4.263989 2.146064 3.076386 4.313219 17 S 5.167998 4.311083 2.676254 3.917754 5.007284 18 O 4.924500 3.756136 2.925664 4.332592 5.155888 19 O 6.546006 5.691454 3.899611 5.076872 6.286105 6 7 8 9 10 6 H 0.000000 7 H 2.478116 0.000000 8 H 4.303680 4.968548 0.000000 9 H 2.488975 4.301994 2.480844 0.000000 10 C 3.419614 2.164475 3.416367 3.898320 0.000000 11 C 4.639812 2.657887 4.728244 5.403266 1.507257 12 H 4.890289 2.759896 5.359979 5.873889 2.168521 13 H 4.814385 2.641926 5.410151 5.860674 2.165870 14 C 5.382705 4.680982 2.694761 4.652084 2.519995 15 H 5.897575 5.548542 2.408174 4.719055 3.434539 16 H 5.860893 5.083556 3.207200 5.154625 3.001840 17 S 6.207385 4.912216 4.281920 5.969481 2.964776 18 O 5.879918 4.069269 4.983183 6.223218 2.492632 19 O 7.603362 6.266759 5.238679 7.203935 4.305819 11 12 13 14 15 11 C 0.000000 12 H 1.114414 0.000000 13 H 1.110899 1.809213 0.000000 14 C 3.013285 3.714648 3.821491 0.000000 15 H 4.067625 4.813222 4.788523 1.104007 0.000000 16 H 3.306403 3.705396 4.285904 1.111830 1.756053 17 S 2.648468 3.529575 3.079583 1.823840 2.435933 18 O 1.422797 1.983835 2.049770 2.610426 3.615140 19 O 3.806113 4.474067 4.262738 2.662907 2.979996 16 17 18 19 16 H 0.000000 17 S 2.443966 0.000000 18 O 2.764999 1.727884 0.000000 19 O 2.859359 1.462078 2.523700 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 -3.170878 0.385523 -0.221039 2 6 0 -2.080411 1.246912 -0.117975 3 6 0 -0.594547 -0.643965 0.215748 4 6 0 -1.701079 -1.507401 0.106908 5 6 0 -2.979544 -0.997459 -0.108601 6 1 0 -4.169716 0.785218 -0.387736 7 1 0 -2.234928 2.322583 -0.202900 8 1 0 -1.555697 -2.582855 0.199335 9 1 0 -3.830626 -1.672501 -0.188660 10 6 0 -0.785133 0.743957 0.098743 11 6 0 0.331203 1.752559 0.190051 12 1 0 0.203774 2.401714 1.086867 13 1 0 0.355694 2.394954 -0.715944 14 6 0 0.753277 -1.218577 0.462241 15 1 0 0.833798 -2.283891 0.183935 16 1 0 0.999072 -1.188069 1.546132 17 16 0 1.953626 -0.227775 -0.488477 18 8 0 1.642754 1.234204 0.378448 19 8 0 3.295157 -0.621962 -0.061179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3940978 0.6897605 0.5579932 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 339.8257526925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000474 -0.000126 -0.000001 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722202494100E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9979 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 -0.000276201 -0.000141913 -0.000087486 2 6 0.000054811 0.000178145 0.000196542 3 6 -0.000239902 -0.000157239 -0.000103214 4 6 0.000003967 0.000214915 0.000260023 5 6 0.000232063 -0.000120391 -0.000207121 6 1 0.000033650 0.000047911 -0.000003527 7 1 0.000028110 -0.000088613 0.000000017 8 1 0.000002099 -0.000035613 -0.000027498 9 1 -0.000034744 0.000032451 0.000024903 10 6 0.000192357 -0.000093139 -0.000146259 11 6 -0.000027866 -0.000014110 0.000087485 12 1 0.000013879 0.000023505 -0.000052074 13 1 0.000000666 0.000064362 -0.000021805 14 6 -0.000049137 0.000114621 0.000062190 15 1 -0.000034608 -0.000032341 -0.000012482 16 1 0.000037471 -0.000012785 -0.000024131 17 16 0.000055028 0.000084916 -0.000012703 18 8 0.000002428 0.000023505 0.000033446 19 8 0.000005930 -0.000088184 0.000033693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276201 RMS 0.000106062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194864 RMS 0.000047654 Search for a local minimum. Step number 14 out of a maximum of 111 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 9 10 11 12 13 14 DE= -5.23D-06 DEPred=-3.50D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 4.4060D+00 2.0003D-01 Trust test= 1.49D+00 RLast= 6.67D-02 DXMaxT set to 2.62D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00082 0.00485 0.01321 0.01801 0.01919 Eigenvalues --- 0.02079 0.02155 0.02157 0.02177 0.02209 Eigenvalues --- 0.02246 0.04374 0.05379 0.06393 0.06930 Eigenvalues --- 0.07139 0.09354 0.10367 0.11548 0.12190 Eigenvalues --- 0.13787 0.15469 0.15995 0.16002 0.16030 Eigenvalues --- 0.17325 0.19432 0.22003 0.22140 0.22810 Eigenvalues --- 0.24241 0.24861 0.26824 0.28800 0.33530 Eigenvalues --- 0.33707 0.33726 0.33738 0.34596 0.36205 Eigenvalues --- 0.36960 0.37163 0.37233 0.38784 0.42096 Eigenvalues --- 0.42389 0.45246 0.45925 0.46639 0.48733 Eigenvalues --- 0.67476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.84065689D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.82966 -0.73321 -0.40230 0.40403 -0.09818 Iteration 1 RMS(Cart)= 0.00794564 RMS(Int)= 0.00003979 Iteration 2 RMS(Cart)= 0.00004920 RMS(Int)= 0.00000816 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63326 0.00018 0.00013 0.00031 0.00044 2.63370 R2 2.64689 -0.00013 -0.00010 -0.00011 -0.00021 2.64668 R3 2.05730 -0.00001 -0.00012 0.00008 -0.00005 2.05726 R4 2.05985 0.00002 0.00014 -0.00002 0.00012 2.05997 R5 2.65752 -0.00008 -0.00016 0.00008 -0.00008 2.65744 R6 2.66028 -0.00013 -0.00023 -0.00021 -0.00045 2.65983 R7 2.65662 0.00015 -0.00012 0.00039 0.00026 2.65689 R8 2.80773 0.00008 -0.00010 -0.00010 -0.00019 2.80754 R9 2.63273 0.00019 0.00014 0.00030 0.00045 2.63318 R10 2.05822 -0.00001 0.00006 -0.00006 0.00001 2.05823 R11 2.05836 -0.00001 -0.00015 0.00008 -0.00006 2.05829 R12 2.84830 0.00005 -0.00039 0.00045 0.00005 2.84835 R13 2.10594 0.00005 0.00008 0.00007 0.00016 2.10609 R14 2.09929 -0.00004 -0.00017 0.00005 -0.00012 2.09917 R15 2.68870 0.00003 0.00034 -0.00005 0.00029 2.68898 R16 2.08627 0.00004 -0.00008 -0.00003 -0.00010 2.08617 R17 2.10105 -0.00002 0.00003 -0.00023 -0.00020 2.10085 R18 3.44656 0.00007 0.00039 0.00009 0.00048 3.44704 R19 3.26523 0.00001 0.00009 -0.00025 -0.00016 3.26507 R20 2.76293 -0.00003 -0.00024 0.00008 -0.00016 2.76276 A1 2.09153 -0.00001 -0.00002 0.00005 0.00002 2.09156 A2 2.09712 -0.00004 -0.00047 0.00003 -0.00044 2.09667 A3 2.09453 0.00006 0.00049 -0.00008 0.00042 2.09495 A4 2.08671 -0.00005 -0.00050 0.00006 -0.00044 2.08627 A5 2.10726 0.00001 0.00011 -0.00009 0.00001 2.10727 A6 2.08921 0.00004 0.00039 0.00004 0.00043 2.08964 A7 2.08580 0.00001 0.00028 0.00011 0.00039 2.08619 A8 2.08135 0.00001 0.00094 0.00030 0.00125 2.08260 A9 2.11601 -0.00002 -0.00122 -0.00040 -0.00164 2.11437 A10 2.10454 0.00000 -0.00011 -0.00008 -0.00019 2.10435 A11 2.08764 0.00004 0.00035 0.00001 0.00037 2.08801 A12 2.09097 -0.00005 -0.00024 0.00007 -0.00017 2.09080 A13 2.09344 0.00000 -0.00005 0.00007 0.00001 2.09346 A14 2.09356 0.00005 0.00046 -0.00006 0.00040 2.09396 A15 2.09618 -0.00005 -0.00041 -0.00001 -0.00042 2.09576 A16 2.08378 -0.00001 -0.00022 -0.00005 -0.00026 2.08353 A17 2.04001 0.00006 -0.00004 0.00047 0.00045 2.04046 A18 2.15939 -0.00004 0.00026 -0.00042 -0.00019 2.15920 A19 1.93248 -0.00004 -0.00011 -0.00049 -0.00059 1.93189 A20 1.93251 0.00002 0.00071 0.00018 0.00090 1.93341 A21 2.03416 0.00004 0.00088 0.00052 0.00136 2.03552 A22 1.89862 -0.00002 -0.00041 0.00005 -0.00036 1.89826 A23 1.78346 0.00002 0.00056 0.00017 0.00074 1.78421 A24 1.87375 -0.00004 -0.00176 -0.00044 -0.00220 1.87155 A25 1.97962 -0.00005 0.00114 -0.00037 0.00077 1.98038 A26 1.93014 0.00002 0.00015 0.00033 0.00048 1.93063 A27 1.87597 -0.00001 -0.00247 -0.00058 -0.00306 1.87291 A28 1.82979 0.00002 0.00042 0.00013 0.00055 1.83034 A29 1.92283 0.00003 0.00011 0.00059 0.00071 1.92354 A30 1.92599 -0.00001 0.00078 -0.00008 0.00070 1.92669 A31 1.65058 0.00001 0.00003 -0.00015 -0.00013 1.65046 A32 1.88081 0.00004 0.00080 0.00013 0.00094 1.88176 A33 1.81993 0.00003 -0.00009 0.00027 0.00017 1.82011 A34 1.99070 -0.00002 0.00216 0.00040 0.00254 1.99324 D1 -3.13811 -0.00003 -0.00229 0.00014 -0.00215 -3.14026 D2 -0.00036 -0.00002 -0.00166 0.00017 -0.00150 -0.00185 D3 0.00263 -0.00003 -0.00280 0.00017 -0.00262 0.00000 D4 3.14038 -0.00002 -0.00217 0.00020 -0.00197 3.13841 D5 0.00098 0.00000 0.00087 -0.00031 0.00055 0.00154 D6 3.14137 -0.00001 0.00123 -0.00070 0.00053 -3.14128 D7 -3.13975 0.00001 0.00137 -0.00035 0.00103 -3.13873 D8 0.00063 0.00000 0.00174 -0.00073 0.00100 0.00164 D9 -0.00317 0.00002 0.00099 0.00024 0.00123 -0.00194 D10 3.13691 0.00003 0.00110 0.00161 0.00270 3.13962 D11 3.13458 0.00003 0.00162 0.00027 0.00188 3.13646 D12 -0.00852 0.00005 0.00173 0.00163 0.00336 -0.00517 D13 -0.00546 0.00000 -0.00125 0.00035 -0.00090 -0.00637 D14 -3.13940 0.00000 -0.00142 0.00028 -0.00114 -3.14054 D15 3.12857 0.00000 -0.00073 0.00099 0.00026 3.12883 D16 -0.00536 0.00000 -0.00090 0.00092 0.00002 -0.00534 D17 0.00602 -0.00001 0.00046 -0.00050 -0.00003 0.00599 D18 -3.13395 -0.00003 0.00035 -0.00196 -0.00161 -3.13556 D19 -3.12786 -0.00002 -0.00008 -0.00115 -0.00123 -3.12908 D20 0.01536 -0.00003 -0.00020 -0.00262 -0.00281 0.01255 D21 0.36350 0.00000 -0.00722 -0.00177 -0.00898 0.35452 D22 -1.68630 0.00000 -0.00859 -0.00192 -0.01051 -1.69681 D23 2.49343 0.00000 -0.00810 -0.00166 -0.00975 2.48367 D24 -2.78578 0.00001 -0.00668 -0.00111 -0.00779 -2.79357 D25 1.44760 0.00001 -0.00806 -0.00127 -0.00932 1.43828 D26 -0.65586 0.00001 -0.00756 -0.00101 -0.00856 -0.66442 D27 0.00194 0.00001 0.00059 0.00005 0.00064 0.00258 D28 -3.13844 0.00001 0.00022 0.00044 0.00066 -3.13778 D29 3.13586 0.00001 0.00076 0.00013 0.00088 3.13675 D30 -0.00452 0.00002 0.00039 0.00051 0.00091 -0.00362 D31 1.13832 -0.00001 0.01079 0.00413 0.01493 1.15325 D32 -0.96909 0.00002 0.01091 0.00428 0.01518 -0.95390 D33 -3.11703 0.00002 0.01203 0.00433 0.01637 -3.10066 D34 -2.00486 0.00000 0.01091 0.00556 0.01648 -1.98838 D35 2.17093 0.00004 0.01102 0.00571 0.01673 2.18765 D36 0.02299 0.00003 0.01215 0.00576 0.01791 0.04090 D37 0.65952 0.00000 -0.01360 -0.00461 -0.01821 0.64131 D38 2.76849 -0.00001 -0.01285 -0.00482 -0.01767 2.75083 D39 -1.51857 -0.00004 -0.01372 -0.00486 -0.01857 -1.53714 D40 1.10014 0.00004 0.00514 0.00189 0.00703 1.10717 D41 2.96031 0.00008 0.00520 0.00215 0.00734 2.96765 D42 -3.01820 -0.00001 0.00500 0.00143 0.00643 -3.01177 D43 -1.15803 0.00003 0.00505 0.00168 0.00674 -1.15129 D44 -1.00595 0.00003 0.00603 0.00189 0.00793 -0.99802 D45 0.85422 0.00006 0.00608 0.00215 0.00823 0.86246 D46 -1.14949 -0.00003 0.00529 0.00115 0.00646 -1.14304 D47 -3.06310 -0.00008 0.00446 0.00101 0.00548 -3.05763 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.031731 0.001800 NO RMS Displacement 0.007950 0.001200 NO Predicted change in Energy=-1.771473D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170356 -0.662992 -1.589655 2 6 0 -0.287669 0.102353 -0.829728 3 6 0 -2.068082 0.639164 0.731060 4 6 0 -2.951914 -0.139674 -0.039242 5 6 0 -2.507642 -0.784805 -1.191650 6 1 0 -0.822393 -1.164242 -2.491230 7 1 0 0.751804 0.194820 -1.144747 8 1 0 -3.993461 -0.232390 0.265505 9 1 0 -3.199343 -1.382611 -1.783712 10 6 0 -0.724347 0.758384 0.334956 11 6 0 0.303024 1.560358 1.092089 12 1 0 0.644386 2.432892 0.488551 13 1 0 1.184703 0.933433 1.344203 14 6 0 -2.575150 1.328222 1.945698 15 1 0 -3.511179 0.894515 2.338712 16 1 0 -2.824593 2.387688 1.719343 17 16 0 -1.261230 1.240335 3.207924 18 8 0 -0.132526 2.179307 2.297071 19 8 0 -1.645921 2.113512 4.315621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393693 0.000000 3 C 2.808424 2.427777 0.000000 4 C 2.419006 2.789561 1.407520 0.000000 5 C 1.400564 2.417916 2.432636 1.393419 0.000000 6 H 1.088653 2.156567 3.897071 3.405414 2.161699 7 H 2.151392 1.090087 3.415823 3.879634 3.403800 8 H 3.405431 3.878722 2.164125 1.089168 2.153165 9 H 2.161549 3.404857 3.419269 2.156220 1.089201 10 C 2.433796 1.406255 1.405964 2.430758 2.809287 11 C 3.782312 2.483561 2.569257 3.842478 4.314521 12 H 4.146895 2.835137 3.260943 4.453093 4.807487 13 H 4.086858 2.754006 3.323123 4.491890 4.797531 14 C 4.293845 3.799779 1.485687 2.497330 3.783173 15 H 4.830874 4.588851 2.175379 2.652732 4.036169 16 H 4.795062 4.261045 2.146240 3.081621 4.317297 17 S 5.162139 4.306444 2.673438 3.912406 5.001098 18 O 4.925688 3.756952 2.927594 4.334165 5.157355 19 O 6.542738 5.688957 3.898845 5.074179 6.282741 6 7 8 9 10 6 H 0.000000 7 H 2.477532 0.000000 8 H 4.303906 4.968789 0.000000 9 H 2.489610 4.302108 2.480507 0.000000 10 C 3.419565 2.164751 3.416660 3.898488 0.000000 11 C 4.640062 2.658859 4.728316 5.403505 1.507284 12 H 4.895908 2.772754 5.353794 5.873286 2.168179 13 H 4.810325 2.632076 5.416283 5.862403 2.166494 14 C 5.382459 4.680179 2.696325 4.652604 2.518865 15 H 5.898846 5.549511 2.408464 4.719843 3.435112 16 H 5.861223 5.079596 3.216320 5.160134 2.997030 17 S 6.201203 4.908274 4.276896 5.962596 2.962172 18 O 5.880737 4.070177 4.985015 6.224581 2.493827 19 O 7.599677 6.264669 5.236186 7.199851 4.304807 11 12 13 14 15 11 C 0.000000 12 H 1.114496 0.000000 13 H 1.110835 1.808994 0.000000 14 C 3.011050 3.702565 3.828074 0.000000 15 H 4.067622 4.801918 4.800194 1.103952 0.000000 16 H 3.295437 3.681128 4.281359 1.111722 1.756298 17 S 2.650672 3.528251 3.090345 1.824096 2.436676 18 O 1.422949 1.984601 2.048231 2.610407 3.614930 19 O 3.807299 4.471462 4.270169 2.663960 2.978810 16 17 18 19 16 H 0.000000 17 S 2.444666 0.000000 18 O 2.761235 1.727801 0.000000 19 O 2.864454 1.461991 2.523735 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 -3.169070 0.384834 -0.226473 2 6 0 -2.078915 1.246739 -0.121296 3 6 0 -0.594264 -0.643412 0.221110 4 6 0 -1.699754 -1.507344 0.108740 5 6 0 -2.977803 -0.997861 -0.111794 6 1 0 -4.167371 0.784563 -0.396110 7 1 0 -2.233611 2.322136 -0.210074 8 1 0 -1.554508 -2.582743 0.202053 9 1 0 -3.828150 -1.673527 -0.193920 10 6 0 -0.784453 0.744490 0.101568 11 6 0 0.331345 1.753213 0.198402 12 1 0 0.207357 2.391860 1.103310 13 1 0 0.351111 2.406366 -0.699905 14 6 0 0.753634 -1.215448 0.472524 15 1 0 0.835240 -2.283074 0.203775 16 1 0 1.000570 -1.174212 1.555689 17 16 0 1.949530 -0.230148 -0.489944 18 8 0 1.645440 1.235854 0.372414 19 8 0 3.293631 -0.623388 -0.070214 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3903928 0.6903996 0.5585738 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 339.8372743313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000318 -0.000122 0.000068 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722235424523E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9979 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 -0.000212241 -0.000037487 -0.000007014 2 6 0.000010621 0.000128176 0.000185461 3 6 -0.000209864 -0.000109275 -0.000078797 4 6 0.000026494 0.000121908 0.000149116 5 6 0.000189754 -0.000040584 -0.000115511 6 1 0.000017314 -0.000007625 0.000010015 7 1 -0.000013322 -0.000024326 0.000010780 8 1 0.000009730 -0.000005788 -0.000025832 9 1 -0.000019514 0.000015831 -0.000002465 10 6 0.000281996 -0.000126268 -0.000203958 11 6 -0.000086000 0.000002047 0.000074300 12 1 -0.000016802 0.000003175 -0.000034535 13 1 0.000001009 -0.000005607 -0.000025125 14 6 -0.000027513 0.000068537 0.000080323 15 1 -0.000023414 -0.000008061 -0.000026706 16 1 0.000019445 -0.000016807 0.000017639 17 16 0.000094640 0.000087492 -0.000021349 18 8 -0.000042677 0.000016128 0.000029993 19 8 0.000000345 -0.000061465 -0.000016336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281996 RMS 0.000088023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179874 RMS 0.000038976 Search for a local minimum. Step number 15 out of a maximum of 111 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 9 10 11 12 13 14 15 DE= -3.29D-06 DEPred=-1.77D-06 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 5.98D-02 DXNew= 4.4060D+00 1.7942D-01 Trust test= 1.86D+00 RLast= 5.98D-02 DXMaxT set to 2.62D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00063 0.00529 0.01304 0.01344 0.01826 Eigenvalues --- 0.02098 0.02155 0.02157 0.02169 0.02214 Eigenvalues --- 0.02259 0.04341 0.05379 0.06368 0.06930 Eigenvalues --- 0.07120 0.09298 0.10362 0.11557 0.12270 Eigenvalues --- 0.13799 0.15095 0.15995 0.16003 0.16032 Eigenvalues --- 0.17473 0.19599 0.21995 0.22275 0.22760 Eigenvalues --- 0.24358 0.24933 0.26896 0.29079 0.33493 Eigenvalues --- 0.33720 0.33724 0.33755 0.34418 0.36113 Eigenvalues --- 0.36958 0.37009 0.37236 0.38660 0.42066 Eigenvalues --- 0.42476 0.44057 0.45323 0.46643 0.48730 Eigenvalues --- 0.68251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.44967710D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.09854 -1.30692 -0.44904 0.87486 -0.21743 Iteration 1 RMS(Cart)= 0.00498528 RMS(Int)= 0.00001517 Iteration 2 RMS(Cart)= 0.00001567 RMS(Int)= 0.00000899 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63370 0.00008 0.00035 0.00017 0.00052 2.63422 R2 2.64668 -0.00014 -0.00046 -0.00012 -0.00059 2.64610 R3 2.05726 0.00000 -0.00003 0.00005 0.00001 2.05727 R4 2.05997 -0.00002 -0.00003 -0.00001 -0.00004 2.05993 R5 2.65744 -0.00018 -0.00032 -0.00037 -0.00069 2.65674 R6 2.65983 -0.00012 -0.00052 -0.00009 -0.00060 2.65922 R7 2.65689 0.00013 0.00052 0.00014 0.00067 2.65755 R8 2.80754 0.00008 0.00021 0.00008 0.00029 2.80783 R9 2.63318 0.00009 0.00043 0.00011 0.00054 2.63372 R10 2.05823 -0.00002 -0.00010 0.00004 -0.00006 2.05817 R11 2.05829 0.00001 0.00000 0.00003 0.00003 2.05832 R12 2.84835 -0.00004 0.00008 -0.00021 -0.00013 2.84823 R13 2.10609 0.00002 0.00017 -0.00002 0.00015 2.10624 R14 2.09917 0.00000 -0.00010 0.00001 -0.00010 2.09908 R15 2.68898 0.00001 0.00015 0.00000 0.00015 2.68914 R16 2.08617 0.00001 0.00011 -0.00013 -0.00002 2.08614 R17 2.10085 -0.00002 -0.00030 0.00002 -0.00028 2.10057 R18 3.44704 0.00003 0.00021 0.00012 0.00033 3.44738 R19 3.26507 -0.00006 -0.00036 0.00003 -0.00033 3.26474 R20 2.76276 -0.00005 -0.00026 0.00008 -0.00019 2.76258 A1 2.09156 0.00001 0.00007 0.00001 0.00008 2.09163 A2 2.09667 -0.00002 -0.00028 -0.00008 -0.00037 2.09631 A3 2.09495 0.00001 0.00022 0.00007 0.00029 2.09524 A4 2.08627 -0.00001 -0.00019 -0.00004 -0.00024 2.08603 A5 2.10727 0.00000 -0.00008 0.00003 -0.00005 2.10722 A6 2.08964 0.00001 0.00028 0.00002 0.00029 2.08993 A7 2.08619 -0.00001 0.00015 -0.00003 0.00012 2.08631 A8 2.08260 0.00003 0.00061 0.00021 0.00080 2.08341 A9 2.11437 -0.00002 -0.00076 -0.00018 -0.00092 2.11345 A10 2.10435 -0.00001 -0.00017 0.00001 -0.00015 2.10420 A11 2.08801 0.00003 0.00030 0.00012 0.00042 2.08843 A12 2.09080 -0.00002 -0.00013 -0.00014 -0.00027 2.09054 A13 2.09346 0.00001 0.00010 -0.00005 0.00005 2.09350 A14 2.09396 0.00001 0.00020 0.00012 0.00032 2.09429 A15 2.09576 -0.00002 -0.00031 -0.00006 -0.00037 2.09540 A16 2.08353 0.00001 -0.00006 0.00003 -0.00004 2.08349 A17 2.04046 0.00005 0.00054 0.00005 0.00057 2.04102 A18 2.15920 -0.00006 -0.00048 -0.00008 -0.00053 2.15867 A19 1.93189 -0.00006 -0.00092 0.00008 -0.00085 1.93104 A20 1.93341 -0.00002 0.00051 -0.00005 0.00045 1.93385 A21 2.03552 0.00007 0.00061 0.00011 0.00076 2.03628 A22 1.89826 0.00001 -0.00022 0.00015 -0.00007 1.89819 A23 1.78421 0.00001 0.00043 0.00006 0.00048 1.78468 A24 1.87155 -0.00001 -0.00046 -0.00034 -0.00081 1.87074 A25 1.98038 -0.00004 -0.00032 0.00036 0.00003 1.98041 A26 1.93063 0.00004 0.00042 0.00015 0.00057 1.93119 A27 1.87291 -0.00001 -0.00157 -0.00024 -0.00179 1.87112 A28 1.83034 0.00000 0.00054 -0.00017 0.00037 1.83072 A29 1.92354 0.00005 0.00081 0.00004 0.00084 1.92437 A30 1.92669 -0.00003 0.00021 -0.00014 0.00007 1.92676 A31 1.65046 0.00000 -0.00030 -0.00028 -0.00056 1.64990 A32 1.88176 -0.00001 0.00051 -0.00009 0.00041 1.88216 A33 1.82011 0.00001 0.00058 0.00001 0.00059 1.82069 A34 1.99324 -0.00003 0.00038 -0.00011 0.00031 1.99355 D1 -3.14026 0.00000 -0.00119 0.00042 -0.00077 -3.14103 D2 -0.00185 0.00000 -0.00102 0.00064 -0.00039 -0.00224 D3 0.00000 0.00000 -0.00141 0.00063 -0.00078 -0.00078 D4 3.13841 0.00000 -0.00124 0.00084 -0.00040 3.13801 D5 0.00154 -0.00001 -0.00044 -0.00041 -0.00085 0.00069 D6 -3.14128 -0.00001 -0.00083 0.00012 -0.00071 3.14119 D7 -3.13873 -0.00001 -0.00021 -0.00062 -0.00083 -3.13956 D8 0.00164 -0.00001 -0.00060 -0.00009 -0.00069 0.00094 D9 -0.00194 0.00001 0.00203 -0.00033 0.00169 -0.00025 D10 3.13962 0.00003 0.00370 -0.00008 0.00362 -3.13995 D11 3.13646 0.00001 0.00219 -0.00012 0.00207 3.13853 D12 -0.00517 0.00003 0.00386 0.00014 0.00400 -0.00117 D13 -0.00637 0.00001 0.00014 0.00041 0.00055 -0.00582 D14 -3.14054 0.00001 0.00032 0.00003 0.00035 -3.14019 D15 3.12883 0.00001 0.00127 0.00041 0.00168 3.13051 D16 -0.00534 0.00001 0.00145 0.00003 0.00148 -0.00386 D17 0.00599 -0.00001 -0.00157 -0.00019 -0.00176 0.00424 D18 -3.13556 -0.00003 -0.00336 -0.00046 -0.00382 -3.13939 D19 -3.12908 -0.00002 -0.00273 -0.00019 -0.00292 -3.13200 D20 0.01255 -0.00003 -0.00452 -0.00046 -0.00498 0.00756 D21 0.35452 0.00000 -0.00280 -0.00052 -0.00332 0.35120 D22 -1.69681 0.00000 -0.00356 -0.00064 -0.00420 -1.70101 D23 2.48367 0.00002 -0.00310 -0.00041 -0.00351 2.48016 D24 -2.79357 0.00000 -0.00164 -0.00052 -0.00217 -2.79574 D25 1.43828 0.00000 -0.00241 -0.00064 -0.00305 1.43523 D26 -0.66442 0.00002 -0.00194 -0.00041 -0.00236 -0.66678 D27 0.00258 0.00001 0.00088 -0.00011 0.00076 0.00335 D28 -3.13778 0.00001 0.00127 -0.00064 0.00063 -3.13715 D29 3.13675 0.00000 0.00070 0.00027 0.00097 3.13771 D30 -0.00362 0.00000 0.00109 -0.00026 0.00083 -0.00279 D31 1.15325 -0.00001 0.00808 0.00052 0.00860 1.16184 D32 -0.95390 0.00002 0.00863 0.00032 0.00896 -0.94495 D33 -3.10066 0.00000 0.00836 0.00073 0.00909 -3.09156 D34 -1.98838 0.00000 0.00983 0.00079 0.01062 -1.97776 D35 2.18765 0.00004 0.01038 0.00059 0.01098 2.19863 D36 0.04090 0.00002 0.01011 0.00100 0.01111 0.05201 D37 0.64131 0.00002 -0.00795 -0.00053 -0.00849 0.63283 D38 2.75083 -0.00001 -0.00846 -0.00033 -0.00878 2.74204 D39 -1.53714 0.00001 -0.00869 -0.00027 -0.00896 -1.54611 D40 1.10717 0.00003 0.00362 0.00073 0.00436 1.11154 D41 2.96765 0.00005 0.00423 0.00063 0.00486 2.97251 D42 -3.01177 0.00000 0.00270 0.00104 0.00375 -3.00802 D43 -1.15129 0.00002 0.00330 0.00094 0.00424 -1.14705 D44 -0.99802 0.00001 0.00395 0.00078 0.00473 -0.99329 D45 0.86246 0.00002 0.00456 0.00068 0.00523 0.86769 D46 -1.14304 -0.00003 0.00157 -0.00022 0.00133 -1.14171 D47 -3.05763 -0.00003 0.00102 -0.00004 0.00097 -3.05666 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.021217 0.001800 NO RMS Displacement 0.004987 0.001200 NO Predicted change in Energy=-4.900450D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169729 -0.665880 -1.587542 2 6 0 -0.286824 0.099428 -0.827327 3 6 0 -2.068877 0.640489 0.730060 4 6 0 -2.952613 -0.137901 -0.040222 5 6 0 -2.507563 -0.784895 -1.191629 6 1 0 -0.820794 -1.169023 -2.487693 7 1 0 0.753395 0.188943 -1.140655 8 1 0 -3.994626 -0.229398 0.263181 9 1 0 -3.199664 -1.381956 -1.784002 10 6 0 -0.724333 0.758263 0.335017 11 6 0 0.301340 1.563903 1.090424 12 1 0 0.634666 2.439996 0.487407 13 1 0 1.187969 0.941882 1.337042 14 6 0 -2.574923 1.330272 1.944900 15 1 0 -3.512880 0.899500 2.336506 16 1 0 -2.819705 2.390996 1.720095 17 16 0 -1.260808 1.234705 3.206622 18 8 0 -0.131843 2.176660 2.299512 19 8 0 -1.644077 2.102284 4.319070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393967 0.000000 3 C 2.808264 2.427739 0.000000 4 C 2.419016 2.789676 1.407201 0.000000 5 C 1.400254 2.417938 2.432499 1.393704 0.000000 6 H 1.088660 2.156596 3.896919 3.405581 2.161603 7 H 2.151473 1.090066 3.415947 3.879727 3.403646 8 H 3.405251 3.878805 2.164067 1.089135 2.153231 9 H 2.161480 3.405049 3.418986 2.156264 1.089216 10 C 2.433679 1.405888 1.406317 2.430873 2.809251 11 C 3.782522 2.483625 2.569141 3.842226 4.314458 12 H 4.148219 2.838297 3.256725 4.448879 4.805485 13 H 4.086175 2.751224 3.326607 4.495242 4.799259 14 C 4.293873 3.799423 1.485840 2.497777 3.783686 15 H 4.831038 4.588833 2.175523 2.653099 4.036779 16 H 4.796600 4.261001 2.146669 3.084104 4.319936 17 S 5.157957 4.302352 2.671970 3.910018 4.997778 18 O 4.926097 3.757131 2.928328 4.334546 5.157801 19 O 6.540322 5.686736 3.898499 5.072881 6.280861 6 7 8 9 10 6 H 0.000000 7 H 2.477227 0.000000 8 H 4.303883 4.968850 0.000000 9 H 2.489888 4.302126 2.480183 0.000000 10 C 3.419273 2.164582 3.416936 3.898466 0.000000 11 C 4.640150 2.659433 4.728169 5.403464 1.507216 12 H 4.898429 2.780634 5.348485 5.871005 2.167563 13 H 4.808289 2.625786 5.420735 5.864508 2.166719 14 C 5.382502 4.679849 2.697463 4.653084 2.518650 15 H 5.899069 5.549473 2.409392 4.720353 3.435389 16 H 5.863008 5.079368 3.220171 5.163160 2.995804 17 S 6.196510 4.904024 4.275652 5.959227 2.959884 18 O 5.880951 4.070555 4.985665 6.224978 2.494421 19 O 7.596794 6.262376 5.235654 7.197726 4.304068 11 12 13 14 15 11 C 0.000000 12 H 1.114575 0.000000 13 H 1.110784 1.808969 0.000000 14 C 3.009585 3.695570 3.831409 0.000000 15 H 4.067238 4.795252 4.806112 1.103940 0.000000 16 H 3.289603 3.668052 4.278798 1.111571 1.756421 17 S 2.650843 3.526993 3.094767 1.824273 2.437476 18 O 1.423030 1.985096 2.047665 2.609744 3.614404 19 O 3.807710 4.470835 4.273115 2.664425 2.978200 16 17 18 19 16 H 0.000000 17 S 2.444775 0.000000 18 O 2.757946 1.727625 0.000000 19 O 2.867076 1.461893 2.524083 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 -3.167607 0.384717 -0.230883 2 6 0 -2.077263 1.246747 -0.125066 3 6 0 -0.594235 -0.643362 0.224260 4 6 0 -1.699424 -1.507091 0.111379 5 6 0 -2.977142 -0.997463 -0.112511 6 1 0 -4.165243 0.784682 -0.403886 7 1 0 -2.231597 2.321865 -0.217515 8 1 0 -1.554980 -2.582395 0.206629 9 1 0 -3.827416 -1.673272 -0.194414 10 6 0 -0.783917 0.744778 0.102541 11 6 0 0.331762 1.753016 0.204606 12 1 0 0.208404 2.384745 1.114539 13 1 0 0.349966 2.413004 -0.688661 14 6 0 0.754025 -1.214313 0.477104 15 1 0 0.835716 -2.282873 0.212171 16 1 0 1.002378 -1.168581 1.559610 17 16 0 1.946918 -0.230525 -0.490956 18 8 0 1.646820 1.235716 0.372043 19 8 0 3.292542 -0.624586 -0.077261 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3884427 0.6907982 0.5590061 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 339.8519562030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 -0.000070 0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722249499596E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9979 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 -0.000061468 -0.000000765 -0.000006828 2 6 0.000004879 0.000018652 0.000050905 3 6 -0.000111587 -0.000009172 0.000014709 4 6 0.000035616 0.000038620 0.000063582 5 6 0.000053746 -0.000013682 -0.000026205 6 1 0.000007245 -0.000014314 0.000007749 7 1 -0.000007139 0.000010038 -0.000012151 8 1 -0.000000795 0.000010483 -0.000010491 9 1 -0.000005005 0.000006845 -0.000004561 10 6 0.000066045 -0.000039763 -0.000059400 11 6 -0.000017240 0.000022603 0.000026369 12 1 -0.000010755 -0.000000112 -0.000000121 13 1 0.000014838 -0.000021312 -0.000001205 14 6 0.000011965 -0.000046917 -0.000033692 15 1 0.000005678 0.000015423 -0.000015511 16 1 -0.000003256 0.000005012 0.000008920 17 16 0.000029971 0.000008852 0.000004365 18 8 -0.000008897 0.000018203 0.000000542 19 8 -0.000003841 -0.000008694 -0.000006976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111587 RMS 0.000029156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065455 RMS 0.000013268 Search for a local minimum. Step number 16 out of a maximum of 111 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 9 10 11 12 13 14 15 16 DE= -1.41D-06 DEPred=-4.90D-07 R= 2.87D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-02 DXNew= 4.4060D+00 1.0055D-01 Trust test= 2.87D+00 RLast= 3.35D-02 DXMaxT set to 2.62D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00064 0.00532 0.00951 0.01339 0.01837 Eigenvalues --- 0.02110 0.02144 0.02156 0.02165 0.02198 Eigenvalues --- 0.02260 0.04363 0.05428 0.06384 0.06958 Eigenvalues --- 0.07073 0.09210 0.10046 0.11669 0.12284 Eigenvalues --- 0.13806 0.15040 0.15995 0.16003 0.16033 Eigenvalues --- 0.17334 0.19249 0.21929 0.22041 0.22720 Eigenvalues --- 0.24029 0.24454 0.26864 0.29127 0.33482 Eigenvalues --- 0.33722 0.33726 0.33756 0.34601 0.36080 Eigenvalues --- 0.36893 0.37075 0.37268 0.38280 0.39649 Eigenvalues --- 0.42439 0.43416 0.45348 0.46699 0.48680 Eigenvalues --- 0.68421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.69757114D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23719 -0.27067 -0.08309 0.17527 -0.05869 Iteration 1 RMS(Cart)= 0.00059434 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63422 0.00002 0.00011 0.00003 0.00014 2.63436 R2 2.64610 -0.00004 -0.00010 -0.00009 -0.00020 2.64590 R3 2.05727 0.00000 0.00002 -0.00001 0.00001 2.05728 R4 2.05993 0.00000 -0.00002 0.00001 -0.00001 2.05992 R5 2.65674 -0.00004 -0.00014 -0.00004 -0.00018 2.65656 R6 2.65922 -0.00007 -0.00011 -0.00013 -0.00025 2.65898 R7 2.65755 0.00004 0.00014 0.00010 0.00024 2.65779 R8 2.80783 -0.00005 0.00001 -0.00013 -0.00012 2.80771 R9 2.63372 0.00002 0.00010 0.00005 0.00015 2.63387 R10 2.05817 0.00000 -0.00002 0.00000 -0.00001 2.05815 R11 2.05832 0.00000 0.00002 -0.00001 0.00001 2.05833 R12 2.84823 0.00001 0.00001 0.00008 0.00010 2.84832 R13 2.10624 0.00000 0.00002 -0.00002 0.00000 2.10624 R14 2.09908 0.00002 -0.00002 0.00007 0.00006 2.09913 R15 2.68914 0.00000 -0.00002 0.00003 0.00002 2.68915 R16 2.08614 -0.00002 0.00000 -0.00005 -0.00005 2.08609 R17 2.10057 0.00000 -0.00006 0.00006 -0.00001 2.10056 R18 3.44738 0.00001 0.00002 0.00006 0.00008 3.44746 R19 3.26474 -0.00001 -0.00005 0.00008 0.00003 3.26477 R20 2.76258 -0.00001 0.00003 -0.00007 -0.00005 2.76253 A1 2.09163 0.00000 0.00001 0.00000 0.00001 2.09164 A2 2.09631 0.00000 -0.00003 -0.00005 -0.00008 2.09623 A3 2.09524 0.00000 0.00002 0.00005 0.00008 2.09532 A4 2.08603 0.00000 0.00000 -0.00008 -0.00008 2.08595 A5 2.10722 0.00000 -0.00002 0.00001 -0.00001 2.10721 A6 2.08993 0.00001 0.00002 0.00007 0.00010 2.09003 A7 2.08631 0.00000 0.00000 0.00000 0.00000 2.08631 A8 2.08341 0.00000 0.00004 0.00006 0.00010 2.08350 A9 2.11345 0.00000 -0.00004 -0.00005 -0.00009 2.11336 A10 2.10420 0.00000 -0.00002 0.00002 0.00000 2.10420 A11 2.08843 0.00000 0.00006 0.00002 0.00008 2.08850 A12 2.09054 0.00000 -0.00004 -0.00004 -0.00008 2.09046 A13 2.09350 0.00000 0.00001 0.00001 0.00002 2.09352 A14 2.09429 0.00000 0.00003 0.00003 0.00007 2.09436 A15 2.09540 0.00000 -0.00004 -0.00004 -0.00009 2.09531 A16 2.08349 0.00000 0.00002 -0.00002 -0.00001 2.08349 A17 2.04102 0.00002 0.00011 0.00006 0.00017 2.04120 A18 2.15867 -0.00002 -0.00013 -0.00004 -0.00017 2.15850 A19 1.93104 -0.00001 -0.00013 -0.00002 -0.00016 1.93089 A20 1.93385 -0.00001 0.00002 -0.00004 -0.00002 1.93384 A21 2.03628 0.00001 0.00003 0.00001 0.00005 2.03633 A22 1.89819 0.00001 0.00003 0.00001 0.00005 1.89824 A23 1.78468 0.00000 0.00004 -0.00006 -0.00002 1.78466 A24 1.87074 0.00000 0.00001 0.00010 0.00011 1.87085 A25 1.98041 -0.00001 -0.00014 0.00011 -0.00003 1.98038 A26 1.93119 0.00001 0.00009 0.00002 0.00010 1.93130 A27 1.87112 0.00001 -0.00008 -0.00005 -0.00013 1.87099 A28 1.83072 -0.00001 0.00005 -0.00011 -0.00006 1.83065 A29 1.92437 0.00001 0.00014 0.00010 0.00024 1.92462 A30 1.92676 -0.00001 -0.00005 -0.00008 -0.00013 1.92664 A31 1.64990 0.00000 -0.00015 -0.00011 -0.00026 1.64964 A32 1.88216 -0.00001 0.00000 0.00001 0.00001 1.88217 A33 1.82069 0.00000 0.00015 0.00006 0.00021 1.82090 A34 1.99355 -0.00001 -0.00024 -0.00011 -0.00034 1.99320 D1 -3.14103 0.00001 0.00006 0.00036 0.00042 -3.14061 D2 -0.00224 0.00000 0.00014 0.00004 0.00018 -0.00206 D3 -0.00078 0.00001 0.00012 0.00040 0.00052 -0.00026 D4 3.13801 0.00001 0.00020 0.00007 0.00027 3.13828 D5 0.00069 0.00000 -0.00030 0.00004 -0.00025 0.00044 D6 3.14119 -0.00001 -0.00027 -0.00019 -0.00046 3.14074 D7 -3.13956 0.00000 -0.00036 0.00001 -0.00035 -3.13991 D8 0.00094 -0.00001 -0.00033 -0.00023 -0.00055 0.00039 D9 -0.00025 0.00000 0.00024 -0.00011 0.00013 -0.00012 D10 -3.13995 0.00000 0.00064 -0.00020 0.00044 -3.13951 D11 3.13853 -0.00001 0.00032 -0.00043 -0.00012 3.13842 D12 -0.00117 0.00000 0.00072 -0.00052 0.00020 -0.00097 D13 -0.00582 0.00000 0.00030 -0.00002 0.00028 -0.00554 D14 -3.14019 0.00001 0.00021 0.00029 0.00051 -3.13968 D15 3.13051 0.00000 0.00046 -0.00001 0.00045 3.13096 D16 -0.00386 0.00001 0.00037 0.00030 0.00067 -0.00319 D17 0.00424 0.00000 -0.00045 0.00010 -0.00035 0.00388 D18 -3.13939 -0.00001 -0.00088 0.00019 -0.00069 -3.14007 D19 -3.13200 0.00000 -0.00061 0.00009 -0.00052 -3.13252 D20 0.00756 -0.00001 -0.00104 0.00019 -0.00086 0.00671 D21 0.35120 -0.00001 0.00023 -0.00045 -0.00022 0.35098 D22 -1.70101 0.00000 0.00020 -0.00040 -0.00020 -1.70121 D23 2.48016 0.00001 0.00026 -0.00029 -0.00002 2.48014 D24 -2.79574 0.00000 0.00039 -0.00045 -0.00005 -2.79579 D25 1.43523 0.00000 0.00037 -0.00039 -0.00003 1.43521 D26 -0.66678 0.00001 0.00043 -0.00028 0.00015 -0.66663 D27 0.00335 0.00000 0.00008 -0.00005 0.00003 0.00337 D28 -3.13715 0.00000 0.00005 0.00018 0.00023 -3.13692 D29 3.13771 -0.00001 0.00016 -0.00037 -0.00020 3.13751 D30 -0.00279 0.00000 0.00013 -0.00013 0.00000 -0.00279 D31 1.16184 0.00000 0.00043 0.00008 0.00051 1.16235 D32 -0.94495 0.00000 0.00047 0.00010 0.00056 -0.94438 D33 -3.09156 -0.00001 0.00041 -0.00001 0.00039 -3.09117 D34 -1.97776 0.00000 0.00085 -0.00002 0.00083 -1.97693 D35 2.19863 0.00001 0.00089 0.00000 0.00089 2.19952 D36 0.05201 0.00000 0.00083 -0.00011 0.00072 0.05273 D37 0.63283 0.00001 -0.00005 0.00013 0.00007 0.63290 D38 2.74204 0.00000 -0.00017 0.00006 -0.00011 2.74193 D39 -1.54611 0.00001 -0.00011 0.00009 -0.00003 -1.54613 D40 1.11154 0.00001 0.00033 0.00030 0.00063 1.11217 D41 2.97251 0.00001 0.00044 0.00032 0.00076 2.97327 D42 -3.00802 0.00001 0.00019 0.00047 0.00066 -3.00736 D43 -1.14705 0.00001 0.00030 0.00049 0.00079 -1.14626 D44 -0.99329 0.00000 0.00031 0.00035 0.00066 -0.99263 D45 0.86769 0.00000 0.00041 0.00037 0.00079 0.86847 D46 -1.14171 -0.00001 -0.00044 -0.00018 -0.00062 -1.14233 D47 -3.05666 0.00000 -0.00042 -0.00017 -0.00059 -3.05725 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002807 0.001800 NO RMS Displacement 0.000594 0.001200 YES Predicted change in Energy=-7.136602D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169669 -0.666354 -1.587219 2 6 0 -0.286700 0.099023 -0.827013 3 6 0 -2.068977 0.640592 0.729972 4 6 0 -2.952691 -0.137540 -0.040355 5 6 0 -2.507540 -0.784853 -1.191643 6 1 0 -0.820537 -1.169962 -2.487040 7 1 0 0.753509 0.188403 -1.140393 8 1 0 -3.994863 -0.228549 0.262619 9 1 0 -3.199808 -1.381576 -1.784171 10 6 0 -0.724261 0.758176 0.335014 11 6 0 0.301142 1.564394 1.090275 12 1 0 0.633790 2.440621 0.487074 13 1 0 1.188187 0.942832 1.336688 14 6 0 -2.574815 1.330246 1.944897 15 1 0 -3.512889 0.899669 2.336362 16 1 0 -2.819323 2.391097 1.720413 17 16 0 -1.260455 1.234188 3.206388 18 8 0 -0.132149 2.177063 2.299380 19 8 0 -1.643841 2.100799 4.319519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394041 0.000000 3 C 2.808245 2.427758 0.000000 4 C 2.419007 2.789677 1.407070 0.000000 5 C 1.400150 2.417917 2.432455 1.393785 0.000000 6 H 1.088665 2.156617 3.896906 3.405618 2.161560 7 H 2.151483 1.090060 3.416017 3.879722 3.403571 8 H 3.405186 3.878798 2.163992 1.089128 2.153249 9 H 2.161434 3.405073 3.418897 2.156289 1.089221 10 C 2.433650 1.405790 1.406442 2.430866 2.809218 11 C 3.782657 2.483719 2.569181 3.842178 4.314488 12 H 4.148307 2.838522 3.256387 4.448364 4.805177 13 H 4.086342 2.751164 3.326946 4.495589 4.799557 14 C 4.293797 3.799324 1.485778 2.497682 3.783656 15 H 4.830900 4.588711 2.175429 2.653000 4.036726 16 H 4.796853 4.261122 2.146686 3.084170 4.320178 17 S 5.157419 4.301758 2.671835 3.909814 4.997442 18 O 4.926166 3.757188 2.928325 4.334421 5.157777 19 O 6.539994 5.686451 3.898434 5.072648 6.280595 6 7 8 9 10 6 H 0.000000 7 H 2.477142 0.000000 8 H 4.303862 4.968836 0.000000 9 H 2.489927 4.302093 2.480107 0.000000 10 C 3.419206 2.164549 3.416973 3.898437 0.000000 11 C 4.640263 2.659674 4.728141 5.403501 1.507268 12 H 4.898646 2.781271 5.347829 5.870623 2.167498 13 H 4.808301 2.625650 5.421233 5.864906 2.166773 14 C 5.382434 4.679804 2.697487 4.653014 2.518639 15 H 5.898926 5.549403 2.409478 4.720263 3.435384 16 H 5.863356 5.079489 3.220187 5.163326 2.995839 17 S 6.195852 4.903491 4.275788 5.958942 2.959541 18 O 5.881009 4.070774 4.985572 6.224936 2.494508 19 O 7.596377 6.262203 5.235609 7.197430 4.304015 11 12 13 14 15 11 C 0.000000 12 H 1.114577 0.000000 13 H 1.110814 1.809026 0.000000 14 C 3.009375 3.695042 3.831474 0.000000 15 H 4.067115 4.794721 4.806384 1.103912 0.000000 16 H 3.289045 3.667093 4.278417 1.111568 1.756355 17 S 2.650577 3.526800 3.094594 1.824316 2.437685 18 O 1.423039 1.985089 2.047777 2.609478 3.614209 19 O 3.807717 4.471098 4.273003 2.664450 2.978081 16 17 18 19 16 H 0.000000 17 S 2.444715 0.000000 18 O 2.757158 1.727644 0.000000 19 O 2.867295 1.461869 2.524281 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 -3.167420 0.384679 -0.231545 2 6 0 -2.077028 1.246759 -0.125650 3 6 0 -0.594241 -0.643398 0.224574 4 6 0 -1.699376 -1.507011 0.111897 5 6 0 -2.977085 -0.997355 -0.112477 6 1 0 -4.164925 0.784685 -0.405243 7 1 0 -2.231428 2.321847 -0.218271 8 1 0 -1.555151 -2.582273 0.207868 9 1 0 -3.827377 -1.673194 -0.194000 10 6 0 -0.783864 0.744846 0.102507 11 6 0 0.331943 1.752953 0.205234 12 1 0 0.208374 2.384160 1.115503 13 1 0 0.350293 2.413424 -0.687710 14 6 0 0.754017 -1.214224 0.477351 15 1 0 0.835644 -2.282843 0.212751 16 1 0 1.002653 -1.168207 1.559777 17 16 0 1.946613 -0.230363 -0.491081 18 8 0 1.646939 1.235495 0.372752 19 8 0 3.292363 -0.624905 -0.078341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3882600 0.6908473 0.5590684 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 339.8549529071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000007 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722250490758E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9979 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 -0.000014104 -0.000004867 -0.000006722 2 6 0.000003935 0.000018009 0.000022717 3 6 -0.000011924 0.000000152 0.000005625 4 6 0.000006091 0.000007417 0.000006463 5 6 0.000005490 -0.000003570 -0.000012647 6 1 0.000003528 -0.000006684 0.000003520 7 1 -0.000000772 0.000004479 -0.000004433 8 1 -0.000004137 0.000000699 -0.000002301 9 1 -0.000001404 -0.000001348 0.000000991 10 6 0.000020419 -0.000005886 -0.000006588 11 6 -0.000008163 0.000001931 -0.000007630 12 1 -0.000002909 -0.000001006 0.000001321 13 1 -0.000000825 -0.000005794 0.000003090 14 6 0.000003746 -0.000018806 -0.000006869 15 1 0.000001715 0.000009291 0.000001512 16 1 -0.000004721 0.000009045 0.000004106 17 16 0.000009814 -0.000006505 -0.000000827 18 8 -0.000002938 -0.000001556 -0.000003273 19 8 -0.000002842 0.000004999 0.000001946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022717 RMS 0.000007581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016706 RMS 0.000003955 Search for a local minimum. Step number 17 out of a maximum of 111 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 9 10 11 12 13 14 15 16 17 DE= -9.91D-08 DEPred=-7.14D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 3.41D-03 DXMaxT set to 2.62D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00065 0.00494 0.00953 0.01345 0.01787 Eigenvalues --- 0.01918 0.02125 0.02154 0.02160 0.02217 Eigenvalues --- 0.02262 0.04393 0.05371 0.06419 0.06901 Eigenvalues --- 0.07078 0.09275 0.10003 0.11568 0.12170 Eigenvalues --- 0.13799 0.14833 0.15998 0.16004 0.16031 Eigenvalues --- 0.17097 0.18903 0.21869 0.22007 0.22598 Eigenvalues --- 0.23722 0.24564 0.26847 0.29824 0.33483 Eigenvalues --- 0.33723 0.33727 0.33748 0.34621 0.35520 Eigenvalues --- 0.36357 0.37102 0.37341 0.37864 0.39116 Eigenvalues --- 0.42740 0.43359 0.45387 0.47239 0.48702 Eigenvalues --- 0.68161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.96532577D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.17915 -0.14359 -0.10963 0.09962 -0.02555 Iteration 1 RMS(Cart)= 0.00016306 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63436 0.00001 0.00001 0.00005 0.00006 2.63442 R2 2.64590 0.00000 -0.00004 0.00000 -0.00004 2.64586 R3 2.05728 0.00000 0.00000 0.00000 0.00001 2.05729 R4 2.05992 0.00000 -0.00001 0.00001 0.00000 2.05992 R5 2.65656 -0.00002 -0.00005 -0.00002 -0.00007 2.65649 R6 2.65898 0.00000 -0.00003 0.00000 -0.00003 2.65894 R7 2.65779 0.00001 0.00004 0.00001 0.00006 2.65785 R8 2.80771 0.00000 0.00001 -0.00002 -0.00001 2.80770 R9 2.63387 0.00001 0.00001 0.00004 0.00005 2.63392 R10 2.05815 0.00000 0.00000 0.00001 0.00001 2.05816 R11 2.05833 0.00000 0.00000 0.00000 0.00001 2.05834 R12 2.84832 -0.00001 0.00000 -0.00003 -0.00003 2.84829 R13 2.10624 0.00000 -0.00001 -0.00001 -0.00001 2.10623 R14 2.09913 0.00000 0.00002 0.00000 0.00001 2.09915 R15 2.68915 -0.00001 0.00000 -0.00001 -0.00001 2.68914 R16 2.08609 0.00000 -0.00001 -0.00002 -0.00002 2.08607 R17 2.10056 0.00001 0.00001 0.00002 0.00003 2.10059 R18 3.44746 0.00000 0.00000 0.00001 0.00002 3.44748 R19 3.26477 0.00000 0.00000 0.00001 0.00001 3.26478 R20 2.76253 0.00001 -0.00001 0.00004 0.00002 2.76255 A1 2.09164 0.00000 0.00000 -0.00001 0.00000 2.09164 A2 2.09623 0.00000 0.00000 -0.00002 -0.00002 2.09621 A3 2.09532 0.00000 0.00000 0.00003 0.00002 2.09534 A4 2.08595 0.00000 0.00000 -0.00003 -0.00002 2.08592 A5 2.10721 0.00000 0.00000 0.00001 0.00000 2.10721 A6 2.09003 0.00000 0.00000 0.00002 0.00002 2.09005 A7 2.08631 0.00000 -0.00002 0.00000 -0.00002 2.08629 A8 2.08350 0.00001 -0.00001 0.00004 0.00003 2.08353 A9 2.11336 0.00000 0.00003 -0.00003 0.00000 2.11336 A10 2.10420 0.00000 0.00000 0.00001 0.00002 2.10422 A11 2.08850 0.00000 0.00000 0.00002 0.00002 2.08852 A12 2.09046 0.00000 -0.00001 -0.00003 -0.00004 2.09042 A13 2.09352 0.00000 0.00000 -0.00001 -0.00001 2.09351 A14 2.09436 0.00000 0.00000 0.00003 0.00003 2.09438 A15 2.09531 0.00000 0.00000 -0.00002 -0.00002 2.09529 A16 2.08349 0.00000 0.00001 0.00000 0.00001 2.08350 A17 2.04120 0.00000 0.00002 -0.00001 0.00000 2.04120 A18 2.15850 0.00000 -0.00003 0.00001 -0.00002 2.15848 A19 1.93089 0.00000 -0.00002 0.00004 0.00001 1.93090 A20 1.93384 0.00000 -0.00004 -0.00001 -0.00005 1.93379 A21 2.03633 0.00000 -0.00002 -0.00002 -0.00003 2.03629 A22 1.89824 0.00000 0.00003 0.00002 0.00005 1.89829 A23 1.78466 0.00000 -0.00003 0.00001 -0.00001 1.78465 A24 1.87085 0.00000 0.00008 -0.00004 0.00004 1.87089 A25 1.98038 0.00000 -0.00002 0.00007 0.00005 1.98044 A26 1.93130 0.00000 0.00002 0.00001 0.00003 1.93133 A27 1.87099 0.00000 0.00006 -0.00003 0.00003 1.87102 A28 1.83065 0.00000 -0.00004 -0.00004 -0.00008 1.83058 A29 1.92462 0.00000 0.00003 0.00000 0.00003 1.92464 A30 1.92664 0.00000 -0.00006 -0.00002 -0.00007 1.92656 A31 1.64964 0.00000 -0.00004 -0.00006 -0.00009 1.64955 A32 1.88217 0.00000 -0.00004 0.00000 -0.00004 1.88213 A33 1.82090 0.00000 0.00002 0.00000 0.00003 1.82092 A34 1.99320 0.00000 -0.00012 -0.00002 -0.00014 1.99306 D1 -3.14061 0.00000 0.00018 0.00005 0.00022 -3.14039 D2 -0.00206 0.00000 0.00010 0.00015 0.00024 -0.00182 D3 -0.00026 0.00000 0.00022 0.00009 0.00031 0.00004 D4 3.13828 0.00001 0.00014 0.00019 0.00033 3.13861 D5 0.00044 0.00000 -0.00008 -0.00003 -0.00011 0.00033 D6 3.14074 0.00000 -0.00011 0.00003 -0.00007 3.14066 D7 -3.13991 0.00000 -0.00013 -0.00007 -0.00020 -3.14010 D8 0.00039 0.00000 -0.00015 -0.00001 -0.00016 0.00023 D9 -0.00012 0.00000 -0.00002 -0.00014 -0.00016 -0.00028 D10 -3.13951 0.00000 0.00000 -0.00016 -0.00016 -3.13966 D11 3.13842 0.00000 -0.00010 -0.00004 -0.00014 3.13828 D12 -0.00097 0.00000 -0.00008 -0.00006 -0.00014 -0.00111 D13 -0.00554 0.00000 0.00009 0.00009 0.00018 -0.00536 D14 -3.13968 0.00000 0.00015 -0.00002 0.00013 -3.13955 D15 3.13096 0.00000 0.00009 0.00010 0.00019 3.13115 D16 -0.00319 0.00000 0.00015 -0.00001 0.00014 -0.00305 D17 0.00388 0.00000 -0.00008 0.00002 -0.00005 0.00383 D18 -3.14007 0.00000 -0.00009 0.00004 -0.00006 -3.14013 D19 -3.13252 0.00000 -0.00008 0.00002 -0.00006 -3.13258 D20 0.00671 0.00000 -0.00009 0.00003 -0.00006 0.00664 D21 0.35098 0.00000 0.00021 -0.00012 0.00009 0.35107 D22 -1.70121 0.00000 0.00026 -0.00013 0.00013 -1.70108 D23 2.48014 0.00000 0.00028 -0.00010 0.00018 2.48032 D24 -2.79579 0.00000 0.00021 -0.00011 0.00009 -2.79569 D25 1.43521 0.00000 0.00026 -0.00012 0.00013 1.43534 D26 -0.66663 0.00000 0.00028 -0.00009 0.00019 -0.66645 D27 0.00337 0.00000 -0.00001 -0.00009 -0.00010 0.00327 D28 -3.13692 0.00000 0.00001 -0.00015 -0.00014 -3.13706 D29 3.13751 0.00000 -0.00007 0.00002 -0.00005 3.13746 D30 -0.00279 0.00000 -0.00004 -0.00004 -0.00009 -0.00287 D31 1.16235 0.00000 -0.00030 -0.00002 -0.00032 1.16203 D32 -0.94438 0.00000 -0.00030 -0.00006 -0.00036 -0.94474 D33 -3.09117 0.00000 -0.00037 0.00002 -0.00035 -3.09152 D34 -1.97693 0.00000 -0.00029 -0.00003 -0.00032 -1.97725 D35 2.19952 0.00000 -0.00028 -0.00008 -0.00036 2.19916 D36 0.05273 0.00000 -0.00035 0.00000 -0.00034 0.05239 D37 0.63290 0.00000 0.00050 0.00004 0.00054 0.63344 D38 2.74193 0.00000 0.00045 0.00008 0.00053 2.74246 D39 -1.54613 0.00000 0.00050 0.00010 0.00060 -1.54554 D40 1.11217 0.00000 -0.00009 0.00011 0.00001 1.11218 D41 2.97327 0.00000 -0.00009 0.00009 0.00000 2.97327 D42 -3.00736 0.00001 -0.00005 0.00017 0.00012 -3.00724 D43 -1.14626 0.00000 -0.00005 0.00015 0.00010 -1.14615 D44 -0.99263 0.00000 -0.00012 0.00012 0.00000 -0.99263 D45 0.86847 0.00000 -0.00011 0.00010 -0.00001 0.86846 D46 -1.14233 0.00000 -0.00028 -0.00008 -0.00036 -1.14269 D47 -3.05725 0.00000 -0.00023 -0.00006 -0.00030 -3.05755 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000505 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-9.643994D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.394 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4002 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0901 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4058 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4071 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4064 -DE/DX = 0.0 ! ! R8 R(3,14) 1.4858 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3938 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0892 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5073 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1146 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1108 -DE/DX = 0.0 ! ! R15 R(11,18) 1.423 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1039 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1116 -DE/DX = 0.0 ! ! R18 R(14,17) 1.8243 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7276 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4619 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.8423 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.1049 -DE/DX = 0.0 ! ! A3 A(5,1,6) 120.0528 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.5159 -DE/DX = 0.0 ! ! A5 A(1,2,10) 120.734 -DE/DX = 0.0 ! ! A6 A(7,2,10) 119.7498 -DE/DX = 0.0 ! ! A7 A(4,3,10) 119.5367 -DE/DX = 0.0 ! ! A8 A(4,3,14) 119.376 -DE/DX = 0.0 ! ! A9 A(10,3,14) 121.0866 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5617 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.6625 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.7744 -DE/DX = 0.0 ! ! A13 A(1,5,4) 119.9497 -DE/DX = 0.0 ! ! A14 A(1,5,9) 119.9978 -DE/DX = 0.0 ! ! A15 A(4,5,9) 120.0524 -DE/DX = 0.0 ! ! A16 A(2,10,3) 119.3749 -DE/DX = 0.0 ! ! A17 A(2,10,11) 116.9519 -DE/DX = 0.0 ! ! A18 A(3,10,11) 123.673 -DE/DX = 0.0 ! ! A19 A(10,11,12) 110.6318 -DE/DX = 0.0 ! ! A20 A(10,11,13) 110.8006 -DE/DX = 0.0 ! ! A21 A(10,11,18) 116.6729 -DE/DX = 0.0 ! ! A22 A(12,11,13) 108.7609 -DE/DX = 0.0 ! ! A23 A(12,11,18) 102.2536 -DE/DX = 0.0 ! ! A24 A(13,11,18) 107.1919 -DE/DX = 0.0 ! ! A25 A(3,14,15) 113.4676 -DE/DX = 0.0 ! ! A26 A(3,14,16) 110.6552 -DE/DX = 0.0 ! ! A27 A(3,14,17) 107.1998 -DE/DX = 0.0 ! ! A28 A(15,14,16) 104.8888 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.2724 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.3882 -DE/DX = 0.0 ! ! A31 A(14,17,18) 94.5175 -DE/DX = 0.0 ! ! A32 A(14,17,19) 107.8404 -DE/DX = 0.0 ! ! A33 A(18,17,19) 104.3298 -DE/DX = 0.0 ! ! A34 A(11,18,17) 114.2022 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) -179.9435 -DE/DX = 0.0 ! ! D2 D(5,1,2,10) -0.1181 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) -0.0151 -DE/DX = 0.0 ! ! D4 D(6,1,2,10) 179.8103 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0251 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 179.9509 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) -179.9034 -DE/DX = 0.0 ! ! D8 D(6,1,5,9) 0.0224 -DE/DX = 0.0 ! ! D9 D(1,2,10,3) -0.007 -DE/DX = 0.0 ! ! D10 D(1,2,10,11) -179.8806 -DE/DX = 0.0 ! ! D11 D(7,2,10,3) 179.8181 -DE/DX = 0.0 ! ! D12 D(7,2,10,11) -0.0556 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) -0.3173 -DE/DX = 0.0 ! ! D14 D(10,3,4,8) -179.8906 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 179.3906 -DE/DX = 0.0 ! ! D16 D(14,3,4,8) -0.1827 -DE/DX = 0.0 ! ! D17 D(4,3,10,2) 0.2225 -DE/DX = 0.0 ! ! D18 D(4,3,10,11) -179.9129 -DE/DX = 0.0 ! ! D19 D(14,3,10,2) -179.4803 -DE/DX = 0.0 ! ! D20 D(14,3,10,11) 0.3844 -DE/DX = 0.0 ! ! D21 D(4,3,14,15) 20.1099 -DE/DX = 0.0 ! ! D22 D(4,3,14,16) -97.472 -DE/DX = 0.0 ! ! D23 D(4,3,14,17) 142.1016 -DE/DX = 0.0 ! ! D24 D(10,3,14,15) -160.1869 -DE/DX = 0.0 ! ! D25 D(10,3,14,16) 82.2312 -DE/DX = 0.0 ! ! D26 D(10,3,14,17) -38.1952 -DE/DX = 0.0 ! ! D27 D(3,4,5,1) 0.1933 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) -179.7324 -DE/DX = 0.0 ! ! D29 D(8,4,5,1) 179.7662 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.1596 -DE/DX = 0.0 ! ! D31 D(2,10,11,12) 66.5979 -DE/DX = 0.0 ! ! D32 D(2,10,11,13) -54.1091 -DE/DX = 0.0 ! ! D33 D(2,10,11,18) -177.111 -DE/DX = 0.0 ! ! D34 D(3,10,11,12) -113.2698 -DE/DX = 0.0 ! ! D35 D(3,10,11,13) 126.0232 -DE/DX = 0.0 ! ! D36 D(3,10,11,18) 3.0213 -DE/DX = 0.0 ! ! D37 D(10,11,18,17) 36.2624 -DE/DX = 0.0 ! ! D38 D(12,11,18,17) 157.101 -DE/DX = 0.0 ! ! D39 D(13,11,18,17) -88.5869 -DE/DX = 0.0 ! ! D40 D(3,14,17,18) 63.7226 -DE/DX = 0.0 ! ! D41 D(3,14,17,19) 170.3559 -DE/DX = 0.0 ! ! D42 D(15,14,17,18) -172.3089 -DE/DX = 0.0 ! ! D43 D(15,14,17,19) -65.6757 -DE/DX = 0.0 ! ! D44 D(16,14,17,18) -56.8734 -DE/DX = 0.0 ! ! D45 D(16,14,17,19) 49.7598 -DE/DX = 0.0 ! ! D46 D(14,17,18,11) -65.4506 -DE/DX = 0.0 ! ! D47 D(19,17,18,11) -175.1675 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169669 -0.666354 -1.587219 2 6 0 -0.286700 0.099023 -0.827013 3 6 0 -2.068977 0.640592 0.729972 4 6 0 -2.952691 -0.137540 -0.040355 5 6 0 -2.507540 -0.784853 -1.191643 6 1 0 -0.820537 -1.169962 -2.487040 7 1 0 0.753509 0.188403 -1.140393 8 1 0 -3.994863 -0.228549 0.262619 9 1 0 -3.199808 -1.381576 -1.784171 10 6 0 -0.724261 0.758176 0.335014 11 6 0 0.301142 1.564394 1.090275 12 1 0 0.633790 2.440621 0.487074 13 1 0 1.188187 0.942832 1.336688 14 6 0 -2.574815 1.330246 1.944897 15 1 0 -3.512889 0.899669 2.336362 16 1 0 -2.819323 2.391097 1.720413 17 16 0 -1.260455 1.234188 3.206388 18 8 0 -0.132149 2.177063 2.299380 19 8 0 -1.643841 2.100799 4.319519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394041 0.000000 3 C 2.808245 2.427758 0.000000 4 C 2.419007 2.789677 1.407070 0.000000 5 C 1.400150 2.417917 2.432455 1.393785 0.000000 6 H 1.088665 2.156617 3.896906 3.405618 2.161560 7 H 2.151483 1.090060 3.416017 3.879722 3.403571 8 H 3.405186 3.878798 2.163992 1.089128 2.153249 9 H 2.161434 3.405073 3.418897 2.156289 1.089221 10 C 2.433650 1.405790 1.406442 2.430866 2.809218 11 C 3.782657 2.483719 2.569181 3.842178 4.314488 12 H 4.148307 2.838522 3.256387 4.448364 4.805177 13 H 4.086342 2.751164 3.326946 4.495589 4.799557 14 C 4.293797 3.799324 1.485778 2.497682 3.783656 15 H 4.830900 4.588711 2.175429 2.653000 4.036726 16 H 4.796853 4.261122 2.146686 3.084170 4.320178 17 S 5.157419 4.301758 2.671835 3.909814 4.997442 18 O 4.926166 3.757188 2.928325 4.334421 5.157777 19 O 6.539994 5.686451 3.898434 5.072648 6.280595 6 7 8 9 10 6 H 0.000000 7 H 2.477142 0.000000 8 H 4.303862 4.968836 0.000000 9 H 2.489927 4.302093 2.480107 0.000000 10 C 3.419206 2.164549 3.416973 3.898437 0.000000 11 C 4.640263 2.659674 4.728141 5.403501 1.507268 12 H 4.898646 2.781271 5.347829 5.870623 2.167498 13 H 4.808301 2.625650 5.421233 5.864906 2.166773 14 C 5.382434 4.679804 2.697487 4.653014 2.518639 15 H 5.898926 5.549403 2.409478 4.720263 3.435384 16 H 5.863356 5.079489 3.220187 5.163326 2.995839 17 S 6.195852 4.903491 4.275788 5.958942 2.959541 18 O 5.881009 4.070774 4.985572 6.224936 2.494508 19 O 7.596377 6.262203 5.235609 7.197430 4.304015 11 12 13 14 15 11 C 0.000000 12 H 1.114577 0.000000 13 H 1.110814 1.809026 0.000000 14 C 3.009375 3.695042 3.831474 0.000000 15 H 4.067115 4.794721 4.806384 1.103912 0.000000 16 H 3.289045 3.667093 4.278417 1.111568 1.756355 17 S 2.650577 3.526800 3.094594 1.824316 2.437685 18 O 1.423039 1.985089 2.047777 2.609478 3.614209 19 O 3.807717 4.471098 4.273003 2.664450 2.978081 16 17 18 19 16 H 0.000000 17 S 2.444715 0.000000 18 O 2.757158 1.727644 0.000000 19 O 2.867295 1.461869 2.524281 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 -3.167420 0.384679 -0.231545 2 6 0 -2.077028 1.246759 -0.125650 3 6 0 -0.594241 -0.643398 0.224574 4 6 0 -1.699376 -1.507011 0.111897 5 6 0 -2.977085 -0.997355 -0.112477 6 1 0 -4.164925 0.784685 -0.405243 7 1 0 -2.231428 2.321847 -0.218271 8 1 0 -1.555151 -2.582273 0.207868 9 1 0 -3.827377 -1.673194 -0.194000 10 6 0 -0.783864 0.744846 0.102507 11 6 0 0.331943 1.752953 0.205234 12 1 0 0.208374 2.384160 1.115503 13 1 0 0.350293 2.413424 -0.687710 14 6 0 0.754017 -1.214224 0.477351 15 1 0 0.835644 -2.282843 0.212751 16 1 0 1.002653 -1.168207 1.559777 17 16 0 1.946613 -0.230363 -0.491081 18 8 0 1.646939 1.235495 0.372752 19 8 0 3.292363 -0.624905 -0.078341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3882600 0.6908473 0.5590684 ********************************************************************** 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 -- -1.15814 -1.11714 -1.07495 -1.00852 -0.98329 Alpha occ. eigenvalues -- -0.91750 -0.86293 -0.81070 -0.78984 -0.71366 Alpha occ. eigenvalues -- -0.65207 -0.61728 -0.59702 -0.59169 -0.57864 Alpha occ. eigenvalues -- -0.54983 -0.53404 -0.53181 -0.51785 -0.49452 Alpha occ. eigenvalues -- -0.48502 -0.46928 -0.45591 -0.45180 -0.41022 Alpha occ. eigenvalues -- -0.39641 -0.36941 -0.35574 -0.32471 Alpha virt. eigenvalues -- -0.00609 -0.00496 0.00575 0.02886 0.04390 Alpha virt. eigenvalues -- 0.08118 0.10946 0.11665 0.13190 0.15286 Alpha virt. eigenvalues -- 0.16328 0.16591 0.16984 0.17546 0.18380 Alpha virt. eigenvalues -- 0.18519 0.19233 0.19718 0.19864 0.20087 Alpha virt. eigenvalues -- 0.20307 0.21102 0.21332 0.21468 0.21835 Alpha virt. eigenvalues -- 0.22227 0.23308 0.26453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159697 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.138823 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.905334 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.200546 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.115897 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848753 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851221 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844251 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852318 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.116217 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.005346 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840976 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.868907 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.615364 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.808916 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.787550 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.785910 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.593942 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.660032 Mulliken charges: 1 1 C -0.159697 2 C -0.138823 3 C 0.094666 4 C -0.200546 5 C -0.115897 6 H 0.151247 7 H 0.148779 8 H 0.155749 9 H 0.147682 10 C -0.116217 11 C -0.005346 12 H 0.159024 13 H 0.131093 14 C -0.615364 15 H 0.191084 16 H 0.212450 17 S 1.214090 18 O -0.593942 19 O -0.660032 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008450 2 C 0.009955 3 C 0.094666 4 C -0.044797 5 C 0.031786 10 C -0.116217 11 C 0.284771 14 C -0.211829 17 S 1.214090 18 O -0.593942 19 O -0.660032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7080 Y= -0.1240 Z= -1.6198 Tot= 4.9804 N-N= 3.398549529071D+02 E-N=-6.078956294153D+02 KE=-3.431887363738D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RPM6|ZDO|C8H8O2S1|OHC15|22-Jan-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-1.1696691274,-0.6663541072,-1.5872186955|C,-0.286 6999478,0.0990234542,-0.827012634|C,-2.0689770858,0.6405921845,0.72997 23384|C,-2.9526908755,-0.1375404959,-0.0403554466|C,-2.5075400938,-0.7 848533798,-1.1916425978|H,-0.8205373452,-1.1699616811,-2.4870399089|H, 0.7535093683,0.1884029282,-1.1403932702|H,-3.9948632293,-0.2285488685, 0.2626190988|H,-3.199808088,-1.3815756279,-1.7841706102|C,-0.724260910 2,0.7581758247,0.3350136882|C,0.3011418989,1.5643936061,1.0902747765|H ,0.6337900045,2.4406213417,0.4870735668|H,1.1881868844,0.942831809,1.3 366877811|C,-2.5748153899,1.3302457963,1.944897306|H,-3.5128886932,0.8 996690722,2.3363619683|H,-2.8193233328,2.3910972571,1.7204133588|S,-1. 2604547191,1.2341878127,3.2063882701|O,-0.1321489735,2.1770630611,2.29 93795956|O,-1.6438409447,2.1007988425,4.3195191147||Version=EM64W-G09R evD.01|State=1-A|HF=-0.072225|RMSD=4.383e-009|RMSF=7.581e-006|Dipole=- 0.0176495,-1.3840374,-1.3869248|PG=C01 [X(C8H8O2S1)]||@ TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 15:44:18 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_OPT_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1696691274,-0.6663541072,-1.5872186955 C,0,-0.2866999478,0.0990234542,-0.827012634 C,0,-2.0689770858,0.6405921845,0.7299723384 C,0,-2.9526908755,-0.1375404959,-0.0403554466 C,0,-2.5075400938,-0.7848533798,-1.1916425978 H,0,-0.8205373452,-1.1699616811,-2.4870399089 H,0,0.7535093683,0.1884029282,-1.1403932702 H,0,-3.9948632293,-0.2285488685,0.2626190988 H,0,-3.199808088,-1.3815756279,-1.7841706102 C,0,-0.7242609102,0.7581758247,0.3350136882 C,0,0.3011418989,1.5643936061,1.0902747765 H,0,0.6337900045,2.4406213417,0.4870735668 H,0,1.1881868844,0.942831809,1.3366877811 C,0,-2.5748153899,1.3302457963,1.944897306 H,0,-3.5128886932,0.8996690722,2.3363619683 H,0,-2.8193233328,2.3910972571,1.7204133588 S,0,-1.2604547191,1.2341878127,3.2063882701 O,0,-0.1321489735,2.1770630611,2.2993795956 O,0,-1.6438409447,2.1007988425,4.3195191147 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.394 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4002 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0901 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4058 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4071 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4064 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.4858 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3938 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0891 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.5073 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1146 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1108 calculate D2E/DX2 analytically ! ! R15 R(11,18) 1.423 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.1039 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.1116 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.8243 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.7276 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4619 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.8423 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.1049 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 120.0528 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 119.5159 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.734 calculate D2E/DX2 analytically ! ! A6 A(7,2,10) 119.7498 calculate D2E/DX2 analytically ! ! A7 A(4,3,10) 119.5367 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 119.376 calculate D2E/DX2 analytically ! ! A9 A(10,3,14) 121.0866 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5617 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.6625 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.7744 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 119.9497 calculate D2E/DX2 analytically ! ! A14 A(1,5,9) 119.9978 calculate D2E/DX2 analytically ! ! A15 A(4,5,9) 120.0524 calculate D2E/DX2 analytically ! ! A16 A(2,10,3) 119.3749 calculate D2E/DX2 analytically ! ! A17 A(2,10,11) 116.9519 calculate D2E/DX2 analytically ! ! A18 A(3,10,11) 123.673 calculate D2E/DX2 analytically ! ! A19 A(10,11,12) 110.6318 calculate D2E/DX2 analytically ! ! A20 A(10,11,13) 110.8006 calculate D2E/DX2 analytically ! ! A21 A(10,11,18) 116.6729 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 108.7609 calculate D2E/DX2 analytically ! ! A23 A(12,11,18) 102.2536 calculate D2E/DX2 analytically ! ! A24 A(13,11,18) 107.1919 calculate D2E/DX2 analytically ! ! A25 A(3,14,15) 113.4676 calculate D2E/DX2 analytically ! ! A26 A(3,14,16) 110.6552 calculate D2E/DX2 analytically ! ! A27 A(3,14,17) 107.1998 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 104.8888 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 110.2724 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 110.3882 calculate D2E/DX2 analytically ! ! A31 A(14,17,18) 94.5175 calculate D2E/DX2 analytically ! ! A32 A(14,17,19) 107.8404 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 104.3298 calculate D2E/DX2 analytically ! ! A34 A(11,18,17) 114.2022 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,7) -179.9435 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,10) -0.1181 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,7) -0.0151 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,10) 179.8103 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 0.0251 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 179.9509 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,4) -179.9034 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,9) 0.0224 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,3) -0.007 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,11) -179.8806 calculate D2E/DX2 analytically ! ! D11 D(7,2,10,3) 179.8181 calculate D2E/DX2 analytically ! ! D12 D(7,2,10,11) -0.0556 calculate D2E/DX2 analytically ! ! D13 D(10,3,4,5) -0.3173 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,8) -179.8906 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 179.3906 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,8) -0.1827 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,2) 0.2225 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,11) -179.9129 calculate D2E/DX2 analytically ! ! D19 D(14,3,10,2) -179.4803 calculate D2E/DX2 analytically ! ! D20 D(14,3,10,11) 0.3844 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,15) 20.1099 calculate D2E/DX2 analytically ! ! D22 D(4,3,14,16) -97.472 calculate D2E/DX2 analytically ! ! D23 D(4,3,14,17) 142.1016 calculate D2E/DX2 analytically ! ! D24 D(10,3,14,15) -160.1869 calculate D2E/DX2 analytically ! ! D25 D(10,3,14,16) 82.2312 calculate D2E/DX2 analytically ! ! D26 D(10,3,14,17) -38.1952 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,1) 0.1933 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) -179.7324 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,1) 179.7662 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -0.1596 calculate D2E/DX2 analytically ! ! D31 D(2,10,11,12) 66.5979 calculate D2E/DX2 analytically ! ! D32 D(2,10,11,13) -54.1091 calculate D2E/DX2 analytically ! ! D33 D(2,10,11,18) -177.111 calculate D2E/DX2 analytically ! ! D34 D(3,10,11,12) -113.2698 calculate D2E/DX2 analytically ! ! D35 D(3,10,11,13) 126.0232 calculate D2E/DX2 analytically ! ! D36 D(3,10,11,18) 3.0213 calculate D2E/DX2 analytically ! ! D37 D(10,11,18,17) 36.2624 calculate D2E/DX2 analytically ! ! D38 D(12,11,18,17) 157.101 calculate D2E/DX2 analytically ! ! D39 D(13,11,18,17) -88.5869 calculate D2E/DX2 analytically ! ! D40 D(3,14,17,18) 63.7226 calculate D2E/DX2 analytically ! ! D41 D(3,14,17,19) 170.3559 calculate D2E/DX2 analytically ! ! D42 D(15,14,17,18) -172.3089 calculate D2E/DX2 analytically ! ! D43 D(15,14,17,19) -65.6757 calculate D2E/DX2 analytically ! ! D44 D(16,14,17,18) -56.8734 calculate D2E/DX2 analytically ! ! D45 D(16,14,17,19) 49.7598 calculate D2E/DX2 analytically ! ! D46 D(14,17,18,11) -65.4506 calculate D2E/DX2 analytically ! ! D47 D(19,17,18,11) -175.1675 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 -1.169669 -0.666354 -1.587219 2 6 0 -0.286700 0.099023 -0.827013 3 6 0 -2.068977 0.640592 0.729972 4 6 0 -2.952691 -0.137540 -0.040355 5 6 0 -2.507540 -0.784853 -1.191643 6 1 0 -0.820537 -1.169962 -2.487040 7 1 0 0.753509 0.188403 -1.140393 8 1 0 -3.994863 -0.228549 0.262619 9 1 0 -3.199808 -1.381576 -1.784171 10 6 0 -0.724261 0.758176 0.335014 11 6 0 0.301142 1.564394 1.090275 12 1 0 0.633790 2.440621 0.487074 13 1 0 1.188187 0.942832 1.336688 14 6 0 -2.574815 1.330246 1.944897 15 1 0 -3.512889 0.899669 2.336362 16 1 0 -2.819323 2.391097 1.720413 17 16 0 -1.260455 1.234188 3.206388 18 8 0 -0.132149 2.177063 2.299380 19 8 0 -1.643841 2.100799 4.319519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394041 0.000000 3 C 2.808245 2.427758 0.000000 4 C 2.419007 2.789677 1.407070 0.000000 5 C 1.400150 2.417917 2.432455 1.393785 0.000000 6 H 1.088665 2.156617 3.896906 3.405618 2.161560 7 H 2.151483 1.090060 3.416017 3.879722 3.403571 8 H 3.405186 3.878798 2.163992 1.089128 2.153249 9 H 2.161434 3.405073 3.418897 2.156289 1.089221 10 C 2.433650 1.405790 1.406442 2.430866 2.809218 11 C 3.782657 2.483719 2.569181 3.842178 4.314488 12 H 4.148307 2.838522 3.256387 4.448364 4.805177 13 H 4.086342 2.751164 3.326946 4.495589 4.799557 14 C 4.293797 3.799324 1.485778 2.497682 3.783656 15 H 4.830900 4.588711 2.175429 2.653000 4.036726 16 H 4.796853 4.261122 2.146686 3.084170 4.320178 17 S 5.157419 4.301758 2.671835 3.909814 4.997442 18 O 4.926166 3.757188 2.928325 4.334421 5.157777 19 O 6.539994 5.686451 3.898434 5.072648 6.280595 6 7 8 9 10 6 H 0.000000 7 H 2.477142 0.000000 8 H 4.303862 4.968836 0.000000 9 H 2.489927 4.302093 2.480107 0.000000 10 C 3.419206 2.164549 3.416973 3.898437 0.000000 11 C 4.640263 2.659674 4.728141 5.403501 1.507268 12 H 4.898646 2.781271 5.347829 5.870623 2.167498 13 H 4.808301 2.625650 5.421233 5.864906 2.166773 14 C 5.382434 4.679804 2.697487 4.653014 2.518639 15 H 5.898926 5.549403 2.409478 4.720263 3.435384 16 H 5.863356 5.079489 3.220187 5.163326 2.995839 17 S 6.195852 4.903491 4.275788 5.958942 2.959541 18 O 5.881009 4.070774 4.985572 6.224936 2.494508 19 O 7.596377 6.262203 5.235609 7.197430 4.304015 11 12 13 14 15 11 C 0.000000 12 H 1.114577 0.000000 13 H 1.110814 1.809026 0.000000 14 C 3.009375 3.695042 3.831474 0.000000 15 H 4.067115 4.794721 4.806384 1.103912 0.000000 16 H 3.289045 3.667093 4.278417 1.111568 1.756355 17 S 2.650577 3.526800 3.094594 1.824316 2.437685 18 O 1.423039 1.985089 2.047777 2.609478 3.614209 19 O 3.807717 4.471098 4.273003 2.664450 2.978081 16 17 18 19 16 H 0.000000 17 S 2.444715 0.000000 18 O 2.757158 1.727644 0.000000 19 O 2.867295 1.461869 2.524281 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 -3.167420 0.384679 -0.231545 2 6 0 -2.077028 1.246759 -0.125650 3 6 0 -0.594241 -0.643398 0.224574 4 6 0 -1.699376 -1.507011 0.111897 5 6 0 -2.977085 -0.997355 -0.112477 6 1 0 -4.164925 0.784685 -0.405243 7 1 0 -2.231428 2.321847 -0.218271 8 1 0 -1.555151 -2.582273 0.207868 9 1 0 -3.827377 -1.673194 -0.194000 10 6 0 -0.783864 0.744846 0.102507 11 6 0 0.331943 1.752953 0.205234 12 1 0 0.208374 2.384160 1.115503 13 1 0 0.350293 2.413424 -0.687710 14 6 0 0.754017 -1.214224 0.477351 15 1 0 0.835644 -2.282843 0.212751 16 1 0 1.002653 -1.168207 1.559777 17 16 0 1.946613 -0.230363 -0.491081 18 8 0 1.646939 1.235495 0.372752 19 8 0 3.292363 -0.624905 -0.078341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3882600 0.6908473 0.5590684 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 339.8549529071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Tutorial\Useful file\M3_DA_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722250490793E-01 A.U. after 2 cycles NFock= 1 Conv=0.72D-09 -V/T= 0.9979 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=2.74D-01 Max=3.67D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.92D-02 Max=4.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.12D-02 Max=1.14D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.09D-03 Max=4.47D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.16D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.98D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.71D-05 Max=1.17D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.39D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.60D-06 Max=2.10D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.62D-07 Max=4.72D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=7.49D-08 Max=7.17D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 2 RMS=1.56D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.03D-09 Max=2.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.37 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 -- -1.15814 -1.11714 -1.07495 -1.00852 -0.98329 Alpha occ. eigenvalues -- -0.91750 -0.86293 -0.81070 -0.78984 -0.71366 Alpha occ. eigenvalues -- -0.65207 -0.61728 -0.59702 -0.59169 -0.57864 Alpha occ. eigenvalues -- -0.54983 -0.53404 -0.53181 -0.51785 -0.49452 Alpha occ. eigenvalues -- -0.48502 -0.46928 -0.45591 -0.45180 -0.41022 Alpha occ. eigenvalues -- -0.39641 -0.36941 -0.35574 -0.32471 Alpha virt. eigenvalues -- -0.00609 -0.00496 0.00575 0.02886 0.04390 Alpha virt. eigenvalues -- 0.08118 0.10946 0.11665 0.13190 0.15286 Alpha virt. eigenvalues -- 0.16328 0.16591 0.16984 0.17546 0.18380 Alpha virt. eigenvalues -- 0.18519 0.19233 0.19718 0.19864 0.20087 Alpha virt. eigenvalues -- 0.20307 0.21102 0.21332 0.21468 0.21835 Alpha virt. eigenvalues -- 0.22227 0.23308 0.26453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159697 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.138823 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.905334 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.200546 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.115897 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848753 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851221 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844251 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852318 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.116217 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.005346 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840976 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.868907 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.615364 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.808916 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.787550 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.785910 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.593942 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.660032 Mulliken charges: 1 1 C -0.159697 2 C -0.138823 3 C 0.094666 4 C -0.200546 5 C -0.115897 6 H 0.151247 7 H 0.148779 8 H 0.155749 9 H 0.147682 10 C -0.116217 11 C -0.005346 12 H 0.159024 13 H 0.131093 14 C -0.615364 15 H 0.191084 16 H 0.212450 17 S 1.214090 18 O -0.593942 19 O -0.660032 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008450 2 C 0.009955 3 C 0.094666 4 C -0.044797 5 C 0.031786 10 C -0.116217 11 C 0.284771 14 C -0.211829 17 S 1.214090 18 O -0.593942 19 O -0.660032 APT charges: 1 1 C -0.248566 2 C -0.126103 3 C 0.210711 4 C -0.256106 5 C -0.121099 6 H 0.194227 7 H 0.173168 8 H 0.183270 9 H 0.185375 10 C -0.118942 11 C 0.116671 12 H 0.132799 13 H 0.097969 14 C -0.838655 15 H 0.218868 16 H 0.219390 17 S 1.563689 18 O -0.780535 19 O -0.806141 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.054339 2 C 0.047065 3 C 0.210711 4 C -0.072835 5 C 0.064277 10 C -0.118942 11 C 0.347440 14 C -0.400397 17 S 1.563689 18 O -0.780535 19 O -0.806141 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7080 Y= -0.1240 Z= -1.6198 Tot= 4.9804 N-N= 3.398549529071D+02 E-N=-6.078956294304D+02 KE=-3.431887363784D+01 Exact polarizability: 140.658 -3.817 106.206 4.317 -1.589 36.246 Approx polarizability: 107.069 -6.097 96.414 6.167 -0.866 27.269 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.8163 -0.8222 -0.0736 0.2564 0.9680 1.2830 Low frequencies --- 45.0592 95.4294 135.7860 Diagonal vibrational polarizability: 23.6796083 21.9591916 137.6972881 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 -- 45.0592 95.4294 135.7860 Red. masses -- 3.6111 6.4893 2.7410 Frc consts -- 0.0043 0.0348 0.0298 IR Inten -- 8.9137 1.2822 1.3434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.15 -0.04 0.01 0.15 0.00 -0.01 0.06 2 6 -0.03 0.01 0.05 -0.06 0.02 0.21 -0.03 0.01 0.14 3 6 -0.01 -0.01 -0.12 -0.01 0.01 -0.05 0.02 0.02 0.02 4 6 -0.03 0.00 -0.02 0.01 -0.01 -0.19 0.05 0.00 -0.12 5 6 -0.05 0.02 0.11 0.00 -0.01 -0.10 0.05 -0.02 -0.13 6 1 -0.06 0.03 0.26 -0.06 0.01 0.27 -0.02 -0.02 0.14 7 1 -0.03 0.01 0.08 -0.09 0.03 0.36 -0.06 0.02 0.25 8 1 -0.03 0.00 -0.05 0.04 -0.02 -0.35 0.08 -0.01 -0.23 9 1 -0.06 0.03 0.19 0.02 -0.02 -0.20 0.08 -0.04 -0.26 10 6 -0.01 -0.01 -0.08 -0.03 0.01 0.07 -0.01 0.03 0.04 11 6 0.00 -0.01 -0.22 -0.04 0.01 0.04 0.02 0.02 -0.17 12 1 -0.07 0.23 -0.39 0.13 -0.17 0.19 0.01 0.30 -0.37 13 1 0.11 -0.24 -0.38 -0.25 0.19 0.16 0.09 -0.25 -0.37 14 6 -0.01 -0.06 -0.20 -0.02 0.04 0.02 0.01 0.06 0.15 15 1 -0.03 -0.02 -0.37 -0.01 0.01 0.11 0.03 0.02 0.33 16 1 -0.05 -0.25 -0.18 -0.06 0.12 0.02 -0.03 0.23 0.16 17 16 0.08 0.03 0.02 0.06 -0.09 -0.01 -0.04 -0.02 0.04 18 8 -0.05 -0.04 0.10 0.05 0.11 -0.40 -0.02 -0.02 0.07 19 8 0.04 0.01 0.16 0.00 0.01 0.28 0.00 -0.04 -0.11 4 5 6 A A A Frequencies -- 212.1448 232.4152 291.7452 Red. masses -- 10.2027 2.9910 7.1408 Frc consts -- 0.2705 0.0952 0.3581 IR Inten -- 14.1914 9.4484 4.5842 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.13 -0.05 0.03 -0.02 -0.15 -0.16 -0.04 -0.09 2 6 0.08 0.03 0.06 -0.02 0.00 0.14 -0.23 0.05 0.04 3 6 -0.01 -0.09 0.08 -0.01 0.02 0.15 -0.05 0.14 0.00 4 6 -0.10 0.02 0.03 -0.01 0.01 0.16 -0.02 0.09 0.09 5 6 -0.05 0.11 -0.08 0.03 -0.02 -0.12 -0.05 -0.02 -0.02 6 1 0.07 0.20 -0.12 0.06 -0.04 -0.38 -0.17 -0.13 -0.20 7 1 0.18 0.05 0.11 -0.04 0.01 0.25 -0.30 0.04 0.10 8 1 -0.21 0.00 0.05 -0.02 0.02 0.30 0.03 0.11 0.20 9 1 -0.08 0.17 -0.17 0.07 -0.03 -0.32 0.01 -0.10 -0.04 10 6 0.04 -0.08 0.07 -0.01 0.01 0.17 -0.19 0.12 0.03 11 6 0.04 -0.09 -0.06 0.00 0.02 -0.07 -0.05 -0.04 0.08 12 1 0.08 0.04 -0.14 0.07 0.21 -0.19 0.07 -0.10 0.13 13 1 0.04 -0.20 -0.14 -0.05 -0.16 -0.21 0.04 0.01 0.12 14 6 -0.02 -0.18 0.05 0.01 -0.05 -0.11 0.00 0.19 0.00 15 1 -0.10 -0.17 0.02 -0.06 0.00 -0.35 -0.09 0.13 0.25 16 1 0.00 -0.20 0.04 0.15 -0.30 -0.13 0.00 0.45 0.00 17 16 -0.07 -0.17 -0.02 0.01 0.03 -0.04 0.22 -0.09 -0.07 18 8 -0.03 -0.17 -0.02 0.00 0.02 -0.04 -0.09 -0.20 0.06 19 8 0.16 0.62 0.00 -0.04 -0.06 0.05 0.24 -0.01 -0.06 7 8 9 A A A Frequencies -- 309.5713 358.0897 412.9511 Red. masses -- 8.1693 3.4658 2.9063 Frc consts -- 0.4613 0.2618 0.2920 IR Inten -- 21.1546 24.3941 18.1070 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.10 0.04 0.02 0.05 -0.01 0.02 -0.04 -0.02 2 6 -0.02 0.05 -0.05 0.07 -0.02 0.04 -0.02 0.00 0.15 3 6 0.10 0.19 -0.02 -0.04 -0.13 -0.01 -0.01 0.02 -0.19 4 6 0.24 0.05 -0.02 -0.09 -0.07 0.03 -0.03 -0.01 0.16 5 6 0.19 -0.08 0.05 -0.06 0.04 -0.02 0.00 -0.05 -0.07 6 1 0.03 -0.21 0.08 0.05 0.12 -0.03 0.02 -0.04 0.00 7 1 -0.15 0.02 -0.11 0.14 0.00 0.10 -0.12 0.02 0.53 8 1 0.38 0.07 -0.05 -0.18 -0.07 0.07 -0.04 0.03 0.57 9 1 0.25 -0.16 0.11 -0.10 0.10 -0.05 0.02 -0.06 -0.16 10 6 0.02 0.19 -0.02 0.02 -0.12 0.00 0.05 0.02 -0.23 11 6 0.08 0.12 0.05 0.02 -0.12 -0.01 0.06 0.01 0.00 12 1 0.14 0.10 0.07 -0.03 -0.07 -0.05 -0.04 -0.18 0.13 13 1 0.22 0.16 0.09 0.02 -0.16 -0.05 0.14 0.20 0.14 14 6 0.01 0.03 -0.06 0.05 0.14 0.05 -0.05 0.02 -0.01 15 1 -0.14 -0.02 0.09 0.23 0.07 0.48 -0.01 0.00 0.07 16 1 0.14 0.13 -0.08 0.12 0.62 0.03 -0.20 0.09 0.02 17 16 -0.14 -0.10 -0.18 0.02 0.09 -0.14 -0.04 -0.01 0.04 18 8 -0.08 -0.22 0.11 0.04 -0.05 0.06 0.08 0.02 0.02 19 8 -0.21 0.07 0.24 -0.08 0.00 0.13 -0.01 0.03 -0.01 10 11 12 A A A Frequencies -- 434.8741 454.9409 568.5822 Red. masses -- 5.3867 2.5712 6.0141 Frc consts -- 0.6002 0.3135 1.1455 IR Inten -- 2.4201 2.1397 1.2090 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.14 0.05 -0.06 0.00 0.19 0.32 -0.01 0.10 2 6 0.04 0.08 0.03 -0.01 -0.03 -0.12 0.11 0.23 -0.05 3 6 0.15 -0.08 -0.01 -0.04 0.03 0.17 -0.23 -0.01 -0.04 4 6 0.09 0.03 0.09 -0.03 0.02 0.07 -0.02 -0.30 0.06 5 6 0.15 0.15 -0.07 -0.01 -0.03 -0.18 0.13 -0.08 -0.02 6 1 0.00 0.11 0.17 -0.11 0.02 0.55 0.26 -0.08 0.16 7 1 0.14 0.11 0.19 0.01 -0.04 -0.31 0.08 0.20 -0.23 8 1 -0.06 0.02 0.27 -0.02 0.02 0.11 0.05 -0.27 0.10 9 1 0.16 0.14 -0.21 0.06 -0.07 -0.56 -0.03 0.15 -0.18 10 6 -0.02 -0.11 -0.15 0.00 0.01 -0.08 -0.04 0.03 0.08 11 6 -0.24 0.02 -0.01 0.04 -0.03 0.00 -0.06 0.01 0.01 12 1 -0.33 -0.17 0.13 0.00 -0.13 0.06 -0.01 0.09 -0.03 13 1 -0.25 0.22 0.14 0.08 0.07 0.07 -0.10 -0.04 -0.04 14 6 0.15 -0.09 0.04 -0.01 0.00 0.00 -0.20 0.14 -0.10 15 1 0.17 -0.10 0.09 -0.08 0.03 -0.16 -0.18 0.13 -0.05 16 1 0.18 -0.04 0.04 0.12 -0.15 -0.03 -0.31 0.20 -0.07 17 16 0.02 -0.01 0.00 0.01 0.02 -0.02 0.03 -0.02 0.03 18 8 -0.31 -0.03 -0.03 0.05 -0.02 0.01 -0.10 -0.01 -0.02 19 8 0.00 -0.08 0.00 0.00 0.01 0.01 0.05 0.00 -0.03 13 14 15 A A A Frequencies -- 586.9776 644.5223 682.0386 Red. masses -- 5.6709 3.4049 6.3953 Frc consts -- 1.1512 0.8334 1.7528 IR Inten -- 11.7615 21.8347 77.1562 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.05 0.09 -0.04 -0.06 0.01 -0.03 0.05 2 6 0.18 -0.20 0.00 0.04 0.00 0.09 0.06 -0.06 -0.04 3 6 -0.01 -0.01 -0.04 -0.07 0.03 0.22 0.07 0.01 -0.21 4 6 -0.14 0.08 0.01 -0.03 -0.01 -0.09 -0.01 0.10 0.04 5 6 -0.22 -0.09 -0.06 -0.07 -0.05 0.07 -0.05 -0.03 -0.05 6 1 0.14 0.18 0.11 0.13 0.01 -0.21 0.03 0.06 0.14 7 1 0.12 -0.20 -0.09 -0.04 0.01 0.37 0.06 -0.08 -0.28 8 1 -0.12 0.08 0.10 0.06 -0.03 -0.42 -0.02 0.12 0.38 9 1 -0.21 -0.07 -0.13 -0.12 0.01 0.17 -0.01 -0.07 -0.08 10 6 0.21 0.04 0.08 0.07 0.02 -0.19 0.03 0.05 0.19 11 6 -0.02 0.34 0.04 0.02 0.04 -0.07 0.06 -0.02 0.00 12 1 -0.03 0.39 -0.01 0.01 -0.27 0.16 0.50 0.05 0.01 13 1 -0.06 0.30 0.02 0.13 0.33 0.17 0.05 -0.09 -0.06 14 6 -0.01 -0.02 -0.02 -0.06 0.00 0.09 -0.01 -0.03 0.04 15 1 -0.01 -0.07 0.24 -0.14 0.06 -0.19 0.16 0.00 0.07 16 1 -0.02 0.26 -0.02 0.12 -0.24 0.03 -0.26 0.03 0.08 17 16 0.05 -0.08 -0.05 0.03 0.08 0.00 -0.01 0.18 0.11 18 8 -0.16 0.08 0.06 -0.07 -0.14 -0.05 -0.09 -0.35 -0.22 19 8 0.05 -0.03 0.00 0.01 -0.01 0.00 -0.03 0.00 -0.02 16 17 18 A A A Frequencies -- 769.1142 796.7476 825.9659 Red. masses -- 4.4037 1.2862 4.8530 Frc consts -- 1.5348 0.4811 1.9507 IR Inten -- 23.8666 52.5136 14.9688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 -0.03 0.01 0.05 0.25 -0.10 0.08 2 6 0.06 -0.10 0.05 -0.02 0.01 0.05 0.04 0.15 0.02 3 6 0.01 0.00 0.05 0.00 -0.01 -0.03 0.09 0.10 -0.06 4 6 0.00 0.04 0.02 0.00 -0.01 0.05 -0.05 0.26 -0.01 5 6 -0.03 0.02 0.03 0.01 0.02 0.06 -0.19 -0.17 0.00 6 1 0.07 0.10 -0.29 0.05 -0.06 -0.54 0.31 -0.01 -0.22 7 1 0.15 -0.10 -0.14 0.03 -0.02 -0.38 -0.02 0.11 -0.22 8 1 0.04 0.01 -0.34 0.05 -0.04 -0.36 0.18 0.27 -0.02 9 1 0.04 -0.02 -0.29 0.10 -0.03 -0.52 -0.15 -0.15 -0.23 10 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 -0.05 -0.01 0.00 11 6 0.00 -0.05 -0.03 0.01 0.03 -0.03 -0.10 -0.24 0.00 12 1 -0.05 -0.16 0.05 -0.01 -0.08 0.05 -0.26 -0.20 -0.03 13 1 0.00 0.05 0.05 0.05 0.13 0.06 -0.16 -0.27 -0.05 14 6 0.17 0.34 -0.23 -0.03 -0.08 -0.01 0.06 -0.02 0.06 15 1 0.25 0.33 -0.33 0.00 -0.12 0.23 -0.04 0.00 -0.06 16 1 0.12 0.17 -0.16 -0.08 0.15 0.00 0.05 -0.17 0.06 17 16 -0.08 -0.08 0.11 0.01 0.02 0.00 0.00 -0.01 -0.02 18 8 -0.04 -0.05 -0.03 0.01 0.00 0.00 -0.01 0.07 0.02 19 8 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 0.00 0.01 19 20 21 A A A Frequencies -- 860.5915 867.5471 897.2867 Red. masses -- 3.2114 1.7647 1.3845 Frc consts -- 1.4013 0.7825 0.6567 IR Inten -- 29.3992 65.3700 18.6095 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.01 -0.02 0.01 0.04 0.00 0.00 -0.03 2 6 -0.08 0.20 -0.04 -0.03 0.04 0.03 0.01 0.00 -0.09 3 6 0.01 -0.09 0.04 0.00 -0.04 -0.07 0.01 -0.01 -0.05 4 6 -0.07 -0.07 0.00 -0.03 -0.08 -0.04 -0.02 -0.01 0.09 5 6 -0.12 -0.07 -0.02 -0.03 0.00 0.00 -0.02 0.00 0.06 6 1 -0.02 -0.10 0.18 0.02 -0.03 -0.30 -0.03 0.01 0.16 7 1 -0.25 0.17 0.07 0.00 0.01 -0.30 -0.09 0.04 0.53 8 1 -0.13 -0.09 -0.09 -0.12 -0.06 0.25 0.06 -0.05 -0.51 9 1 -0.21 0.04 0.05 -0.06 0.05 -0.08 0.05 -0.02 -0.43 10 6 -0.09 0.07 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 11 6 0.05 0.12 -0.01 0.02 0.07 0.00 -0.01 0.01 0.07 12 1 0.17 0.07 0.02 0.05 0.05 0.01 0.07 0.23 -0.10 13 1 0.14 0.17 0.05 0.05 0.09 0.02 -0.02 -0.20 -0.11 14 6 0.23 -0.10 -0.08 0.08 0.08 0.15 0.01 0.02 0.05 15 1 0.40 -0.16 0.29 0.19 0.21 -0.50 0.08 0.06 -0.14 16 1 0.41 0.23 -0.11 -0.05 -0.53 0.16 -0.11 -0.17 0.07 17 16 -0.03 0.00 0.05 0.00 -0.02 -0.04 0.00 0.00 -0.01 18 8 0.04 -0.03 -0.02 0.00 -0.01 0.02 0.00 -0.01 -0.01 19 8 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 939.3637 968.6563 984.8901 Red. masses -- 1.6337 1.6779 1.6852 Frc consts -- 0.8493 0.9276 0.9631 IR Inten -- 0.5552 9.4310 0.0323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.09 0.00 0.00 0.03 0.02 -0.01 -0.15 2 6 0.00 0.00 -0.03 0.02 -0.01 -0.11 -0.02 0.01 0.10 3 6 -0.01 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.01 -0.01 -0.10 0.01 -0.01 -0.10 0.01 -0.01 -0.07 5 6 0.00 0.00 0.03 -0.01 0.01 0.10 -0.02 0.01 0.14 6 1 0.07 -0.04 -0.49 0.02 0.00 -0.11 -0.09 0.04 0.58 7 1 -0.03 0.01 0.17 -0.07 0.03 0.52 0.06 -0.03 -0.40 8 1 -0.06 0.03 0.44 -0.06 0.03 0.44 -0.04 0.02 0.27 9 1 0.02 0.00 -0.13 0.07 -0.03 -0.45 0.08 -0.03 -0.56 10 6 0.02 -0.01 -0.10 -0.02 0.01 0.11 0.01 0.00 -0.04 11 6 -0.02 0.01 0.14 0.01 -0.01 -0.12 0.00 0.00 0.03 12 1 0.07 0.40 -0.18 -0.02 -0.33 0.15 0.00 0.09 -0.04 13 1 0.00 -0.37 -0.19 -0.03 0.30 0.15 0.02 -0.08 -0.04 14 6 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 -0.11 -0.04 0.08 -0.03 -0.01 0.01 -0.05 -0.01 0.01 16 1 0.21 0.10 -0.07 0.05 0.03 -0.02 0.08 0.01 -0.02 17 16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.02 -0.04 0.00 0.01 0.03 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1038.3782 1071.4558 1082.2997 Red. masses -- 1.3718 15.8305 2.5015 Frc consts -- 0.8714 10.7077 1.7264 IR Inten -- 3.9870 243.9617 22.5481 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.03 0.06 -0.01 0.01 0.15 -0.01 2 6 0.04 0.02 0.01 -0.07 0.03 -0.01 -0.13 0.00 -0.02 3 6 -0.04 -0.06 0.08 0.04 0.04 0.04 0.06 0.14 0.05 4 6 0.06 0.05 -0.03 -0.06 -0.06 -0.01 -0.12 -0.03 -0.03 5 6 -0.02 0.04 0.00 0.00 -0.06 0.01 0.05 -0.14 0.02 6 1 0.03 0.03 0.00 -0.11 -0.14 -0.01 -0.14 -0.24 -0.01 7 1 -0.10 0.00 0.01 0.07 0.05 0.02 0.34 0.08 0.05 8 1 -0.06 0.04 0.11 0.06 -0.04 0.04 0.40 0.06 0.11 9 1 0.11 -0.12 0.01 -0.13 0.10 -0.02 -0.19 0.17 -0.03 10 6 -0.03 0.04 -0.03 0.06 -0.01 0.01 0.10 -0.11 0.01 11 6 0.00 -0.01 0.01 0.17 -0.05 0.02 -0.02 0.04 0.00 12 1 0.00 0.04 -0.02 0.02 -0.02 0.01 -0.05 0.00 0.01 13 1 0.03 -0.02 -0.01 0.09 -0.01 0.03 -0.09 0.00 -0.02 14 6 -0.02 -0.03 -0.04 0.06 -0.02 -0.01 0.03 -0.02 -0.04 15 1 0.63 0.04 -0.04 0.03 0.00 -0.01 0.35 0.00 0.05 16 1 -0.70 0.06 0.13 -0.25 0.07 0.05 -0.52 0.06 0.11 17 16 0.00 -0.01 -0.01 0.36 -0.10 0.10 -0.02 0.01 -0.01 18 8 0.00 0.01 0.00 -0.12 0.05 -0.02 0.02 -0.03 0.00 19 8 0.00 0.00 0.00 -0.73 0.20 -0.21 0.04 -0.01 0.01 28 29 30 A A A Frequencies -- 1132.8168 1151.2825 1153.8339 Red. masses -- 4.9335 1.2004 1.3773 Frc consts -- 3.7302 0.9374 1.0803 IR Inten -- 22.5379 0.1864 10.6407 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 -0.02 0.05 -0.03 0.01 0.07 -0.03 0.01 2 6 0.02 0.00 0.01 -0.02 0.00 0.00 -0.03 -0.09 0.00 3 6 -0.07 0.08 -0.01 0.02 -0.02 0.01 0.01 0.05 0.00 4 6 0.02 -0.12 0.01 -0.04 0.06 -0.01 -0.04 -0.01 -0.01 5 6 -0.04 -0.02 0.00 0.04 0.03 0.00 0.05 0.06 0.00 6 1 -0.01 0.25 -0.02 -0.12 -0.42 0.01 0.00 -0.18 0.01 7 1 -0.02 0.00 -0.02 -0.12 -0.02 -0.04 -0.50 -0.16 -0.05 8 1 0.35 -0.06 0.05 -0.36 0.01 -0.06 -0.25 -0.03 -0.02 9 1 -0.08 0.04 -0.01 0.01 0.06 0.00 -0.33 0.55 -0.09 10 6 0.08 0.13 -0.03 0.02 -0.04 -0.03 0.02 0.05 0.02 11 6 0.30 -0.23 0.03 0.02 0.01 -0.02 0.00 -0.04 0.01 12 1 0.56 -0.09 0.06 0.58 0.01 0.07 -0.31 -0.03 -0.04 13 1 -0.27 -0.12 0.01 -0.54 0.03 -0.01 0.24 -0.05 0.00 14 6 0.08 -0.06 0.01 -0.02 0.02 0.00 0.03 -0.01 -0.01 15 1 0.17 -0.07 0.13 -0.06 0.02 -0.03 0.05 -0.03 0.08 16 1 0.04 -0.10 0.02 -0.04 0.03 0.00 -0.08 -0.06 0.03 17 16 -0.04 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.26 0.15 0.00 -0.01 0.01 0.03 -0.01 0.01 -0.02 19 8 0.08 -0.03 0.02 0.00 0.00 0.00 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1164.0359 1195.4330 1236.2162 Red. masses -- 1.4118 1.1675 1.1923 Frc consts -- 1.1271 0.9830 1.0736 IR Inten -- 20.7470 58.4015 34.8947 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.04 0.00 2 6 0.00 -0.06 0.01 0.00 0.01 0.00 -0.05 0.00 -0.01 3 6 0.00 0.04 0.00 0.03 0.00 0.02 0.04 0.03 0.01 4 6 0.04 -0.05 0.01 0.01 -0.02 0.00 -0.04 -0.02 -0.01 5 6 -0.02 0.01 0.00 -0.02 -0.01 0.00 0.03 -0.04 0.01 6 1 0.23 0.56 -0.01 0.04 0.11 0.00 0.18 0.44 0.00 7 1 -0.20 -0.08 -0.04 0.06 0.02 0.01 -0.33 -0.04 -0.04 8 1 0.32 0.00 0.05 -0.21 -0.04 0.00 -0.39 -0.08 -0.05 9 1 -0.22 0.27 -0.05 0.04 -0.08 0.02 0.23 -0.29 0.05 10 6 -0.04 0.04 -0.03 -0.02 -0.01 0.00 0.03 -0.02 0.01 11 6 -0.11 0.01 -0.03 0.01 0.01 0.00 0.02 -0.01 0.00 12 1 0.37 -0.02 0.06 0.02 0.00 0.01 -0.07 0.02 -0.03 13 1 -0.42 -0.01 -0.03 0.02 -0.01 -0.01 -0.05 0.01 0.02 14 6 0.02 -0.02 0.00 0.07 0.06 -0.05 0.04 -0.03 0.01 15 1 0.06 -0.02 0.05 -0.43 -0.14 0.53 -0.23 0.04 -0.31 16 1 -0.03 -0.03 0.01 -0.41 -0.50 0.10 -0.21 0.37 0.05 17 16 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 18 8 0.07 -0.02 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1241.7578 1245.4944 1276.5163 Red. masses -- 1.2090 1.1469 1.2453 Frc consts -- 1.0983 1.0482 1.1956 IR Inten -- 38.1834 7.2778 5.4253 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 0.01 0.02 0.00 0.02 -0.02 0.00 2 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.04 -0.05 0.00 3 6 -0.05 0.04 -0.02 -0.01 0.01 -0.01 0.01 0.07 0.00 4 6 -0.06 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 5 6 0.04 0.00 0.01 0.01 0.00 0.00 0.03 -0.03 0.01 6 1 0.03 0.06 0.00 0.01 0.02 0.00 0.11 0.20 0.00 7 1 -0.27 -0.04 -0.04 -0.11 -0.02 -0.02 0.56 0.05 0.08 8 1 -0.11 -0.01 -0.02 0.01 0.01 0.00 -0.54 -0.08 -0.08 9 1 0.30 -0.34 0.06 0.10 -0.12 0.02 -0.04 0.06 -0.01 10 6 0.06 0.02 0.01 0.03 0.00 0.01 -0.04 0.04 -0.01 11 6 -0.02 0.02 0.00 -0.03 -0.09 -0.01 -0.05 -0.03 0.00 12 1 -0.14 -0.23 0.15 0.00 0.51 -0.41 0.30 -0.01 0.04 13 1 -0.17 -0.23 -0.18 -0.05 0.52 0.42 0.33 0.00 0.01 14 6 -0.03 0.01 -0.01 -0.02 0.01 -0.01 -0.03 -0.02 0.00 15 1 0.43 -0.02 0.29 0.14 -0.01 0.13 0.27 0.01 0.03 16 1 0.29 -0.34 -0.07 0.10 -0.16 -0.02 0.12 -0.03 -0.03 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.02 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1283.2493 1306.9788 1350.5122 Red. masses -- 2.9018 1.2626 4.1258 Frc consts -- 2.8154 1.2708 4.4336 IR Inten -- 79.2560 7.6406 1.3680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.01 0.02 0.04 0.00 -0.16 0.06 -0.03 2 6 0.11 0.00 0.02 0.01 -0.01 0.00 0.07 0.16 0.00 3 6 -0.11 0.10 -0.02 -0.03 -0.02 0.00 0.24 -0.04 0.04 4 6 0.00 -0.09 0.00 -0.06 0.00 -0.01 0.15 -0.08 0.03 5 6 -0.05 0.03 -0.01 0.01 0.03 0.00 -0.12 -0.13 -0.01 6 1 -0.25 -0.49 0.00 -0.05 -0.14 0.00 -0.21 -0.08 -0.03 7 1 0.32 0.04 0.05 -0.27 -0.06 -0.04 -0.45 0.07 -0.07 8 1 -0.22 -0.11 -0.02 0.28 0.05 0.04 -0.41 -0.16 -0.05 9 1 0.11 -0.18 0.03 0.17 -0.18 0.04 -0.35 0.18 -0.06 10 6 0.11 0.19 0.00 0.03 -0.01 0.01 0.20 0.04 0.03 11 6 -0.16 -0.07 -0.02 -0.10 -0.02 -0.01 -0.12 -0.06 -0.01 12 1 -0.21 -0.05 -0.02 0.54 -0.05 0.12 0.15 -0.08 0.06 13 1 -0.33 -0.06 -0.03 0.64 -0.04 -0.01 0.17 -0.08 -0.04 14 6 0.17 -0.07 0.03 0.04 0.00 0.00 -0.18 0.07 -0.03 15 1 -0.21 -0.03 -0.15 -0.12 -0.01 -0.02 0.13 0.06 0.02 16 1 -0.19 0.20 0.08 -0.07 0.02 0.02 0.04 -0.03 -0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.06 -0.04 0.01 -0.01 0.04 0.01 0.00 0.01 0.01 19 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1481.8626 1534.0199 1642.2488 Red. masses -- 4.7787 4.9629 10.2787 Frc consts -- 6.1826 6.8810 16.3330 IR Inten -- 19.5359 39.4039 7.5244 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.20 0.01 0.07 -0.19 0.02 -0.09 -0.41 0.01 2 6 0.07 -0.17 0.02 -0.21 0.01 -0.03 0.04 0.19 -0.01 3 6 0.23 0.13 0.03 0.26 -0.15 0.05 0.02 0.47 -0.03 4 6 0.03 -0.18 0.02 -0.19 -0.10 -0.02 0.03 -0.18 0.01 5 6 -0.22 0.08 -0.04 -0.03 0.23 -0.02 -0.16 0.35 -0.05 6 1 -0.15 -0.54 0.01 0.16 0.13 0.02 0.06 0.08 0.00 7 1 -0.12 -0.17 -0.01 0.47 0.11 0.06 -0.10 0.07 -0.02 8 1 0.01 -0.15 0.01 0.48 0.01 0.07 -0.05 -0.09 0.00 9 1 0.22 -0.44 0.06 0.22 -0.15 0.04 0.09 -0.04 0.02 10 6 -0.26 0.02 -0.04 0.14 0.22 0.01 0.11 -0.45 0.05 11 6 0.07 0.01 0.01 -0.03 -0.05 0.00 0.00 0.04 0.00 12 1 -0.04 0.03 -0.04 -0.10 -0.06 0.02 0.14 0.04 -0.02 13 1 -0.06 0.02 0.03 -0.11 -0.07 -0.05 0.17 0.06 0.07 14 6 -0.08 0.00 -0.01 -0.09 0.05 -0.02 0.01 -0.04 0.00 15 1 0.13 0.01 0.00 -0.10 0.02 -0.03 0.21 0.02 0.04 16 1 0.00 0.04 -0.01 -0.07 0.02 0.01 0.05 0.02 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1646.6265 2644.3051 2659.3902 Red. masses -- 10.8853 1.0839 1.0842 Frc consts -- 17.3893 4.4656 4.5177 IR Inten -- 12.8721 46.7998 124.6828 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.16 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.48 -0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.27 -0.10 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.50 0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.32 0.13 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.06 -0.13 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.15 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.15 -0.06 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 -0.01 -0.15 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.29 -0.09 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.01 0.01 -0.08 0.00 0.00 0.00 12 1 0.03 -0.01 0.03 -0.08 0.41 0.51 0.00 0.01 0.01 13 1 0.06 0.00 -0.02 -0.01 -0.47 0.58 0.00 -0.02 0.02 14 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.05 -0.07 15 1 -0.05 0.00 0.01 0.00 -0.01 0.00 -0.06 0.58 0.11 16 1 0.03 -0.03 -0.03 -0.01 0.00 -0.03 0.19 0.00 0.78 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2708.0539 2740.4060 2746.5332 Red. masses -- 1.0445 1.0507 1.0694 Frc consts -- 4.5129 4.6490 4.7528 IR Inten -- 56.7328 89.1514 31.2672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 6 1 0.00 0.00 0.00 -0.05 0.02 -0.01 0.47 -0.19 0.08 7 1 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.09 0.60 -0.05 8 1 0.00 0.00 0.00 0.03 -0.20 0.02 -0.04 0.33 -0.03 9 1 0.01 0.01 0.00 0.04 0.03 0.00 -0.38 -0.30 -0.04 10 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.10 0.42 0.61 0.00 -0.02 -0.02 0.00 0.01 0.02 13 1 0.01 0.38 -0.54 0.00 -0.01 0.02 0.00 0.01 -0.02 14 6 0.00 0.00 0.00 0.01 -0.05 0.03 0.00 -0.01 0.00 15 1 0.00 0.03 0.01 -0.06 0.75 0.19 -0.01 0.11 0.03 16 1 0.00 0.00 -0.01 -0.13 -0.04 -0.57 -0.02 0.00 -0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2751.1656 2756.4142 2766.0391 Red. masses -- 1.0700 1.0716 1.0791 Frc consts -- 4.7715 4.7969 4.8643 IR Inten -- 46.8688 226.7538 145.3893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 -0.02 0.01 -0.04 0.02 -0.01 2 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 5 6 -0.04 -0.03 0.00 -0.01 -0.02 0.00 -0.03 -0.03 0.00 6 1 0.11 -0.05 0.02 -0.54 0.22 -0.09 0.55 -0.22 0.10 7 1 -0.09 0.63 -0.05 -0.04 0.31 -0.03 0.05 -0.34 0.03 8 1 0.05 -0.41 0.04 -0.09 0.68 -0.06 -0.06 0.44 -0.04 9 1 0.49 0.39 0.05 0.21 0.16 0.02 0.43 0.34 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 13 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 14 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 15 1 0.01 -0.09 -0.02 -0.01 0.09 0.02 -0.01 0.08 0.02 16 1 0.01 0.00 0.06 -0.01 0.00 -0.05 -0.01 0.00 -0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 755.671992612.359103228.12229 X 0.99998 0.00051 0.00604 Y -0.00043 0.99991 -0.01344 Z -0.00604 0.01344 0.99989 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11462 0.03316 0.02683 Rotational constants (GHZ): 2.38826 0.69085 0.55907 Zero-point vibrational energy 355186.9 (Joules/Mol) 84.89171 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.83 137.30 195.37 305.23 334.39 (Kelvin) 419.76 445.40 515.21 594.14 625.69 654.56 818.06 844.53 927.32 981.30 1106.58 1146.34 1188.38 1238.20 1248.21 1290.99 1351.53 1393.68 1417.04 1493.99 1541.58 1557.19 1629.87 1656.44 1660.11 1674.79 1719.96 1778.64 1786.61 1791.99 1836.62 1846.31 1880.45 1943.08 2132.07 2207.11 2362.83 2369.13 3804.56 3826.26 3896.28 3942.83 3951.64 3958.31 3965.86 3979.71 Zero-point correction= 0.135284 (Hartree/Particle) Thermal correction to Energy= 0.144885 Thermal correction to Enthalpy= 0.145829 Thermal correction to Gibbs Free Energy= 0.099679 Sum of electronic and zero-point Energies= 0.063059 Sum of electronic and thermal Energies= 0.072660 Sum of electronic and thermal Enthalpies= 0.073604 Sum of electronic and thermal Free Energies= 0.027454 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.917 36.776 97.131 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.234 Vibrational 89.139 30.814 25.633 Vibration 1 0.595 1.979 5.023 Vibration 2 0.603 1.952 3.546 Vibration 3 0.614 1.918 2.862 Vibration 4 0.643 1.822 2.025 Vibration 5 0.653 1.791 1.860 Vibration 6 0.687 1.689 1.464 Vibration 7 0.699 1.655 1.365 Vibration 8 0.733 1.559 1.130 Vibration 9 0.777 1.442 0.916 Vibration 10 0.795 1.394 0.843 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.141555D-45 -45.849073 -105.571393 Total V=0 0.238182D+17 16.376909 37.709226 Vib (Bot) 0.182982D-59 -59.737592 -137.550889 Vib (Bot) 1 0.458990D+01 0.661804 1.523859 Vib (Bot) 2 0.215243D+01 0.332929 0.766597 Vib (Bot) 3 0.149915D+01 0.175845 0.404898 Vib (Bot) 4 0.935422D+00 -0.028993 -0.066758 Vib (Bot) 5 0.846543D+00 -0.072351 -0.166595 Vib (Bot) 6 0.654855D+00 -0.183855 -0.423341 Vib (Bot) 7 0.610974D+00 -0.213977 -0.492701 Vib (Bot) 8 0.512507D+00 -0.290300 -0.668441 Vib (Bot) 9 0.427486D+00 -0.369078 -0.849834 Vib (Bot) 10 0.399137D+00 -0.398878 -0.918451 Vib (Bot) 11 0.375429D+00 -0.425473 -0.979687 Vib (Bot) 12 0.271062D+00 -0.566932 -1.305409 Vib (Bot) 13 0.257788D+00 -0.588737 -1.355617 Vib (V=0) 0.307886D+03 2.488390 5.729730 Vib (V=0) 1 0.511706D+01 0.709020 1.632579 Vib (V=0) 2 0.270974D+01 0.432928 0.996853 Vib (V=0) 3 0.208033D+01 0.318133 0.732527 Vib (V=0) 4 0.156067D+01 0.193310 0.445113 Vib (V=0) 5 0.148318D+01 0.171193 0.394186 Vib (V=0) 6 0.132391D+01 0.121860 0.280593 Vib (V=0) 7 0.128949D+01 0.110417 0.254244 Vib (V=0) 8 0.121601D+01 0.084935 0.195571 Vib (V=0) 9 0.115783D+01 0.063646 0.146550 Vib (V=0) 10 0.113977D+01 0.056819 0.130830 Vib (V=0) 11 0.112526D+01 0.051252 0.118012 Vib (V=0) 12 0.106875D+01 0.028875 0.066488 Vib (V=0) 13 0.106254D+01 0.026347 0.060665 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.903659D+06 5.956005 13.714207 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014103 -0.000004868 -0.000006722 2 6 0.000003935 0.000018009 0.000022717 3 6 -0.000011925 0.000000152 0.000005625 4 6 0.000006090 0.000007417 0.000006463 5 6 0.000005490 -0.000003570 -0.000012647 6 1 0.000003528 -0.000006684 0.000003520 7 1 -0.000000772 0.000004479 -0.000004433 8 1 -0.000004137 0.000000699 -0.000002301 9 1 -0.000001404 -0.000001348 0.000000990 10 6 0.000020419 -0.000005886 -0.000006588 11 6 -0.000008163 0.000001930 -0.000007631 12 1 -0.000002909 -0.000001006 0.000001321 13 1 -0.000000825 -0.000005794 0.000003090 14 6 0.000003746 -0.000018807 -0.000006870 15 1 0.000001715 0.000009292 0.000001512 16 1 -0.000004721 0.000009045 0.000004106 17 16 0.000009814 -0.000006504 -0.000000825 18 8 -0.000002938 -0.000001556 -0.000003273 19 8 -0.000002841 0.000004999 0.000001945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022717 RMS 0.000007581 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016706 RMS 0.000003956 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 --- 0.00055 0.00395 0.00746 0.01154 0.01232 Eigenvalues --- 0.01715 0.01761 0.02306 0.02672 0.02776 Eigenvalues --- 0.02993 0.03346 0.03803 0.04163 0.04474 Eigenvalues --- 0.05361 0.06595 0.07953 0.08959 0.09072 Eigenvalues --- 0.09402 0.10894 0.10930 0.11102 0.11251 Eigenvalues --- 0.13943 0.14941 0.15149 0.15734 0.16107 Eigenvalues --- 0.16509 0.18843 0.20639 0.24319 0.24993 Eigenvalues --- 0.25208 0.25309 0.26328 0.26467 0.27454 Eigenvalues --- 0.28036 0.28112 0.35413 0.38015 0.41025 Eigenvalues --- 0.48797 0.49668 0.52477 0.53056 0.53863 Eigenvalues --- 0.68766 Angle between quadratic step and forces= 71.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018546 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63436 0.00001 0.00000 0.00006 0.00006 2.63442 R2 2.64590 0.00000 0.00000 -0.00005 -0.00005 2.64585 R3 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R4 2.05992 0.00000 0.00000 0.00000 0.00000 2.05992 R5 2.65656 -0.00002 0.00000 -0.00007 -0.00007 2.65649 R6 2.65898 0.00000 0.00000 -0.00004 -0.00004 2.65894 R7 2.65779 0.00001 0.00000 0.00006 0.00006 2.65785 R8 2.80771 0.00000 0.00000 -0.00002 -0.00002 2.80770 R9 2.63387 0.00001 0.00000 0.00005 0.00005 2.63392 R10 2.05815 0.00000 0.00000 0.00001 0.00001 2.05817 R11 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R12 2.84832 -0.00001 0.00000 -0.00002 -0.00002 2.84830 R13 2.10624 0.00000 0.00000 -0.00001 -0.00001 2.10623 R14 2.09913 0.00000 0.00000 0.00002 0.00002 2.09915 R15 2.68915 -0.00001 0.00000 -0.00001 -0.00001 2.68915 R16 2.08609 0.00000 0.00000 -0.00002 -0.00002 2.08607 R17 2.10056 0.00001 0.00000 0.00005 0.00005 2.10061 R18 3.44746 0.00000 0.00000 0.00002 0.00002 3.44748 R19 3.26477 0.00000 0.00000 0.00001 0.00001 3.26478 R20 2.76253 0.00001 0.00000 0.00002 0.00002 2.76255 A1 2.09164 0.00000 0.00000 -0.00001 -0.00001 2.09163 A2 2.09623 0.00000 0.00000 -0.00003 -0.00003 2.09620 A3 2.09532 0.00000 0.00000 0.00004 0.00004 2.09535 A4 2.08595 0.00000 0.00000 -0.00004 -0.00004 2.08591 A5 2.10721 0.00000 0.00000 0.00001 0.00001 2.10722 A6 2.09003 0.00000 0.00000 0.00003 0.00003 2.09006 A7 2.08631 0.00000 0.00000 -0.00003 -0.00003 2.08628 A8 2.08350 0.00001 0.00000 0.00003 0.00003 2.08354 A9 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A10 2.10420 0.00000 0.00000 0.00003 0.00003 2.10422 A11 2.08850 0.00000 0.00000 0.00002 0.00002 2.08853 A12 2.09046 0.00000 0.00000 -0.00005 -0.00005 2.09041 A13 2.09352 0.00000 0.00000 -0.00001 -0.00001 2.09351 A14 2.09436 0.00000 0.00000 0.00004 0.00004 2.09440 A15 2.09531 0.00000 0.00000 -0.00003 -0.00003 2.09528 A16 2.08349 0.00000 0.00000 0.00001 0.00001 2.08350 A17 2.04120 0.00000 0.00000 -0.00001 -0.00001 2.04119 A18 2.15850 0.00000 0.00000 0.00000 0.00000 2.15850 A19 1.93089 0.00000 0.00000 0.00003 0.00003 1.93092 A20 1.93384 0.00000 0.00000 -0.00005 -0.00005 1.93379 A21 2.03633 0.00000 0.00000 -0.00005 -0.00005 2.03628 A22 1.89824 0.00000 0.00000 0.00006 0.00006 1.89829 A23 1.78466 0.00000 0.00000 -0.00002 -0.00002 1.78464 A24 1.87085 0.00000 0.00000 0.00004 0.00004 1.87089 A25 1.98038 0.00000 0.00000 0.00007 0.00007 1.98046 A26 1.93130 0.00000 0.00000 0.00003 0.00003 1.93133 A27 1.87099 0.00000 0.00000 0.00005 0.00005 1.87104 A28 1.83065 0.00000 0.00000 -0.00010 -0.00010 1.83055 A29 1.92462 0.00000 0.00000 0.00002 0.00002 1.92464 A30 1.92664 0.00000 0.00000 -0.00008 -0.00008 1.92655 A31 1.64964 0.00000 0.00000 -0.00008 -0.00008 1.64956 A32 1.88217 0.00000 0.00000 -0.00005 -0.00005 1.88212 A33 1.82090 0.00000 0.00000 0.00001 0.00001 1.82091 A34 1.99320 0.00000 0.00000 -0.00013 -0.00013 1.99307 D1 -3.14061 0.00000 0.00000 0.00029 0.00029 -3.14031 D2 -0.00206 0.00000 0.00000 0.00027 0.00027 -0.00179 D3 -0.00026 0.00000 0.00000 0.00038 0.00038 0.00012 D4 3.13828 0.00001 0.00000 0.00036 0.00036 3.13864 D5 0.00044 0.00000 0.00000 -0.00011 -0.00011 0.00033 D6 3.14074 0.00000 0.00000 -0.00008 -0.00008 3.14065 D7 -3.13991 0.00000 0.00000 -0.00020 -0.00020 -3.14011 D8 0.00039 0.00000 0.00000 -0.00017 -0.00017 0.00022 D9 -0.00012 0.00000 0.00000 -0.00019 -0.00019 -0.00032 D10 -3.13951 0.00000 0.00000 -0.00023 -0.00023 -3.13974 D11 3.13842 0.00000 0.00000 -0.00022 -0.00022 3.13820 D12 -0.00097 0.00000 0.00000 -0.00025 -0.00025 -0.00122 D13 -0.00554 0.00000 0.00000 0.00020 0.00020 -0.00534 D14 -3.13968 0.00000 0.00000 0.00019 0.00019 -3.13950 D15 3.13096 0.00000 0.00000 0.00020 0.00020 3.13115 D16 -0.00319 0.00000 0.00000 0.00018 0.00018 -0.00301 D17 0.00388 0.00000 0.00000 -0.00004 -0.00004 0.00384 D18 -3.14007 0.00000 0.00000 -0.00001 -0.00001 -3.14008 D19 -3.13252 0.00000 0.00000 -0.00004 -0.00004 -3.13256 D20 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D21 0.35098 0.00000 0.00000 0.00008 0.00008 0.35106 D22 -1.70121 0.00000 0.00000 0.00014 0.00014 -1.70107 D23 2.48014 0.00000 0.00000 0.00019 0.00019 2.48033 D24 -2.79579 0.00000 0.00000 0.00007 0.00007 -2.79572 D25 1.43521 0.00000 0.00000 0.00013 0.00013 1.43534 D26 -0.66663 0.00000 0.00000 0.00018 0.00018 -0.66645 D27 0.00337 0.00000 0.00000 -0.00013 -0.00013 0.00325 D28 -3.13692 0.00000 0.00000 -0.00016 -0.00016 -3.13708 D29 3.13751 0.00000 0.00000 -0.00011 -0.00011 3.13740 D30 -0.00279 0.00000 0.00000 -0.00014 -0.00014 -0.00292 D31 1.16235 0.00000 0.00000 -0.00035 -0.00035 1.16200 D32 -0.94438 0.00000 0.00000 -0.00041 -0.00041 -0.94479 D33 -3.09117 0.00000 0.00000 -0.00039 -0.00039 -3.09156 D34 -1.97693 0.00000 0.00000 -0.00039 -0.00039 -1.97732 D35 2.19952 0.00000 0.00000 -0.00044 -0.00044 2.19908 D36 0.05273 0.00000 0.00000 -0.00042 -0.00042 0.05231 D37 0.63290 0.00000 0.00000 0.00057 0.00057 0.63347 D38 2.74193 0.00000 0.00000 0.00057 0.00057 2.74250 D39 -1.54613 0.00000 0.00000 0.00064 0.00064 -1.54549 D40 1.11217 0.00000 0.00000 -0.00002 -0.00002 1.11215 D41 2.97327 0.00000 0.00000 -0.00005 -0.00005 2.97322 D42 -3.00736 0.00001 0.00000 0.00012 0.00012 -3.00724 D43 -1.14626 0.00000 0.00000 0.00009 0.00009 -1.14617 D44 -0.99263 0.00000 0.00000 -0.00005 -0.00005 -0.99267 D45 0.86847 0.00000 0.00000 -0.00007 -0.00007 0.86840 D46 -1.14233 0.00000 0.00000 -0.00034 -0.00034 -1.14267 D47 -3.05725 0.00000 0.00000 -0.00027 -0.00027 -3.05752 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000605 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-1.161424D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.394 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4002 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0901 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4058 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4071 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4064 -DE/DX = 0.0 ! ! R8 R(3,14) 1.4858 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3938 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0892 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5073 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1146 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1108 -DE/DX = 0.0 ! ! R15 R(11,18) 1.423 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1039 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1116 -DE/DX = 0.0 ! ! R18 R(14,17) 1.8243 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7276 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4619 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.8423 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.1049 -DE/DX = 0.0 ! ! A3 A(5,1,6) 120.0528 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.5159 -DE/DX = 0.0 ! ! A5 A(1,2,10) 120.734 -DE/DX = 0.0 ! ! A6 A(7,2,10) 119.7498 -DE/DX = 0.0 ! ! A7 A(4,3,10) 119.5367 -DE/DX = 0.0 ! ! A8 A(4,3,14) 119.376 -DE/DX = 0.0 ! ! A9 A(10,3,14) 121.0866 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5617 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.6625 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.7744 -DE/DX = 0.0 ! ! A13 A(1,5,4) 119.9497 -DE/DX = 0.0 ! ! A14 A(1,5,9) 119.9978 -DE/DX = 0.0 ! ! A15 A(4,5,9) 120.0524 -DE/DX = 0.0 ! ! A16 A(2,10,3) 119.3749 -DE/DX = 0.0 ! ! A17 A(2,10,11) 116.9519 -DE/DX = 0.0 ! ! A18 A(3,10,11) 123.673 -DE/DX = 0.0 ! ! A19 A(10,11,12) 110.6318 -DE/DX = 0.0 ! ! A20 A(10,11,13) 110.8006 -DE/DX = 0.0 ! ! A21 A(10,11,18) 116.6729 -DE/DX = 0.0 ! ! A22 A(12,11,13) 108.7609 -DE/DX = 0.0 ! ! A23 A(12,11,18) 102.2536 -DE/DX = 0.0 ! ! A24 A(13,11,18) 107.1919 -DE/DX = 0.0 ! ! A25 A(3,14,15) 113.4676 -DE/DX = 0.0 ! ! A26 A(3,14,16) 110.6552 -DE/DX = 0.0 ! ! A27 A(3,14,17) 107.1998 -DE/DX = 0.0 ! ! A28 A(15,14,16) 104.8888 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.2724 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.3882 -DE/DX = 0.0 ! ! A31 A(14,17,18) 94.5175 -DE/DX = 0.0 ! ! A32 A(14,17,19) 107.8404 -DE/DX = 0.0 ! ! A33 A(18,17,19) 104.3298 -DE/DX = 0.0 ! ! A34 A(11,18,17) 114.2022 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) -179.9435 -DE/DX = 0.0 ! ! D2 D(5,1,2,10) -0.1181 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) -0.0151 -DE/DX = 0.0 ! ! D4 D(6,1,2,10) 179.8103 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0251 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 179.9509 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) -179.9034 -DE/DX = 0.0 ! ! D8 D(6,1,5,9) 0.0224 -DE/DX = 0.0 ! ! D9 D(1,2,10,3) -0.007 -DE/DX = 0.0 ! ! D10 D(1,2,10,11) -179.8806 -DE/DX = 0.0 ! ! D11 D(7,2,10,3) 179.8181 -DE/DX = 0.0 ! ! D12 D(7,2,10,11) -0.0556 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) -0.3173 -DE/DX = 0.0 ! ! D14 D(10,3,4,8) -179.8906 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 179.3906 -DE/DX = 0.0 ! ! D16 D(14,3,4,8) -0.1827 -DE/DX = 0.0 ! ! D17 D(4,3,10,2) 0.2225 -DE/DX = 0.0 ! ! D18 D(4,3,10,11) -179.9129 -DE/DX = 0.0 ! ! D19 D(14,3,10,2) -179.4803 -DE/DX = 0.0 ! ! D20 D(14,3,10,11) 0.3844 -DE/DX = 0.0 ! ! D21 D(4,3,14,15) 20.1099 -DE/DX = 0.0 ! ! D22 D(4,3,14,16) -97.472 -DE/DX = 0.0 ! ! D23 D(4,3,14,17) 142.1016 -DE/DX = 0.0 ! ! D24 D(10,3,14,15) -160.1869 -DE/DX = 0.0 ! ! D25 D(10,3,14,16) 82.2312 -DE/DX = 0.0 ! ! D26 D(10,3,14,17) -38.1952 -DE/DX = 0.0 ! ! D27 D(3,4,5,1) 0.1933 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) -179.7324 -DE/DX = 0.0 ! ! D29 D(8,4,5,1) 179.7662 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.1596 -DE/DX = 0.0 ! ! D31 D(2,10,11,12) 66.5979 -DE/DX = 0.0 ! ! D32 D(2,10,11,13) -54.1091 -DE/DX = 0.0 ! ! D33 D(2,10,11,18) -177.111 -DE/DX = 0.0 ! ! D34 D(3,10,11,12) -113.2698 -DE/DX = 0.0 ! ! D35 D(3,10,11,13) 126.0232 -DE/DX = 0.0 ! ! D36 D(3,10,11,18) 3.0213 -DE/DX = 0.0 ! ! D37 D(10,11,18,17) 36.2624 -DE/DX = 0.0 ! ! D38 D(12,11,18,17) 157.101 -DE/DX = 0.0 ! ! D39 D(13,11,18,17) -88.5869 -DE/DX = 0.0 ! ! D40 D(3,14,17,18) 63.7226 -DE/DX = 0.0 ! ! D41 D(3,14,17,19) 170.3559 -DE/DX = 0.0 ! ! D42 D(15,14,17,18) -172.3089 -DE/DX = 0.0 ! ! D43 D(15,14,17,19) -65.6757 -DE/DX = 0.0 ! ! D44 D(16,14,17,18) -56.8734 -DE/DX = 0.0 ! ! D45 D(16,14,17,19) 49.7598 -DE/DX = 0.0 ! ! D46 D(14,17,18,11) -65.4506 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 15:44:22 2018.