Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3124. 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 21-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pre_t s_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity int=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=120,19=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; ----------------- ex3 DA pre ts pm6 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.2635 -0.82323 0.09247 C -1.99043 -1.38184 0.21408 C -0.87083 -0.55715 0.41858 C -1.04493 0.8393 0.47855 C -2.32584 1.39238 0.35268 C -3.43419 0.56383 0.1681 H 0.52422 -2.1993 0.2388 H -4.12718 -1.46914 -0.06038 H -1.86701 -2.46174 0.15823 C 0.47209 -1.15837 0.60857 C 0.16103 1.72268 0.62729 H -2.45823 2.4729 0.39687 H -4.42895 0.99624 0.07764 H 0.58796 1.69071 1.64813 O 1.6838 1.10319 -0.8347 O 3.42335 -0.43307 0.27211 S 2.35288 -0.43318 -0.7279 H -0.03146 2.77875 0.34961 H 0.70421 -1.23151 1.69456 Add virtual bond connecting atoms O15 and C11 Dist= 4.16D+00. The following ModRedundant input section has been read: B 11 15 F B 10 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 estimate D2E/DX2 ! ! R2 R(1,6) 1.3996 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4055 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4085 estimate D2E/DX2 ! ! R7 R(3,10) 1.4836 estimate D2E/DX2 ! ! R8 R(4,5) 1.4009 estimate D2E/DX2 ! ! R9 R(4,11) 1.5023 estimate D2E/DX2 ! ! R10 R(5,6) 1.3961 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.1059 estimate D2E/DX2 ! ! R14 R(10,17) 2.4186 Frozen ! ! R15 R(10,19) 1.1129 estimate D2E/DX2 ! ! R16 R(11,14) 1.107 estimate D2E/DX2 ! ! R17 R(11,15) 2.2 Frozen ! ! R18 R(11,18) 1.1088 estimate D2E/DX2 ! ! R19 R(15,17) 1.6791 estimate D2E/DX2 ! ! R20 R(16,17) 1.4649 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2153 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8806 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9041 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2973 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.745 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9557 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3049 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.1265 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.5442 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0407 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.2074 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.7134 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2308 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9354 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8337 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9007 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0461 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0523 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.4138 estimate D2E/DX2 ! ! A20 A(3,10,19) 109.9006 estimate D2E/DX2 ! ! A21 A(7,10,19) 104.7485 estimate D2E/DX2 ! ! A22 A(4,11,14) 112.5768 estimate D2E/DX2 ! ! A23 A(4,11,15) 108.9212 estimate D2E/DX2 ! ! A24 A(4,11,18) 113.3224 estimate D2E/DX2 ! ! A25 A(14,11,15) 109.7403 estimate D2E/DX2 ! ! A26 A(14,11,18) 108.9896 estimate D2E/DX2 ! ! A27 A(15,11,18) 102.8227 estimate D2E/DX2 ! ! A28 A(11,15,17) 119.4181 estimate D2E/DX2 ! ! A29 A(15,17,16) 109.5442 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2505 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.746 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.6621 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.1666 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.6288 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.7083 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.4586 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.2042 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.9814 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 177.2342 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.5242 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -2.2603 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8419 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -176.9202 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -177.366 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 4.8719 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 19.2711 estimate D2E/DX2 ! ! D18 D(2,3,10,19) -96.9719 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -162.5357 estimate D2E/DX2 ! ! D20 D(4,3,10,19) 81.2213 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0278 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -179.85 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 177.7557 estimate D2E/DX2 ! ! D24 D(11,4,5,12) -2.1221 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -73.8355 estimate D2E/DX2 ! ! D26 D(3,4,11,15) 48.1166 estimate D2E/DX2 ! ! D27 D(3,4,11,18) 161.8997 estimate D2E/DX2 ! ! D28 D(5,4,11,14) 108.4179 estimate D2E/DX2 ! ! D29 D(5,4,11,15) -129.63 estimate D2E/DX2 ! ! D30 D(5,4,11,18) -15.8469 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -0.7666 estimate D2E/DX2 ! ! D32 D(4,5,6,13) 179.5706 estimate D2E/DX2 ! ! D33 D(12,5,6,1) 179.1113 estimate D2E/DX2 ! ! D34 D(12,5,6,13) -0.5515 estimate D2E/DX2 ! ! D35 D(4,11,15,17) -63.2303 estimate D2E/DX2 ! ! D36 D(14,11,15,17) 60.4254 estimate D2E/DX2 ! ! D37 D(18,11,15,17) 176.2891 estimate D2E/DX2 ! ! D38 D(11,15,17,16) -82.1447 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.263497 -0.823234 0.092473 2 6 0 -1.990428 -1.381838 0.214079 3 6 0 -0.870834 -0.557150 0.418585 4 6 0 -1.044934 0.839296 0.478553 5 6 0 -2.325835 1.392377 0.352680 6 6 0 -3.434191 0.563830 0.168103 7 1 0 0.524216 -2.199297 0.238804 8 1 0 -4.127180 -1.469136 -0.060379 9 1 0 -1.867008 -2.461743 0.158233 10 6 0 0.472092 -1.158367 0.608570 11 6 0 0.161032 1.722677 0.627291 12 1 0 -2.458227 2.472899 0.396873 13 1 0 -4.428949 0.996240 0.077642 14 1 0 0.587957 1.690714 1.648133 15 8 0 1.683796 1.103191 -0.834704 16 8 0 3.423350 -0.433072 0.272114 17 16 0 2.352884 -0.433181 -0.727898 18 1 0 -0.031463 2.778755 0.349613 19 1 0 0.704215 -1.231512 1.694562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395540 0.000000 3 C 2.429400 1.405498 0.000000 4 C 2.799122 2.428444 1.408534 0.000000 5 C 2.419886 2.797852 2.433522 1.400875 0.000000 6 C 1.399572 2.423260 2.808939 2.425038 1.396070 7 H 4.032584 2.644293 2.162205 3.428230 4.586489 8 H 1.089266 2.156074 3.415394 3.888386 3.406423 9 H 2.153884 1.088369 2.165091 3.416909 3.886203 10 C 3.785934 2.503910 1.483579 2.511758 3.794756 11 C 4.300592 3.799676 2.511158 1.502278 2.523691 12 H 3.406701 3.887319 3.420743 2.161649 1.089499 13 H 2.160783 3.408849 3.897364 3.411293 2.157698 14 H 4.855277 4.259713 2.948347 2.181551 3.202716 15 O 5.389479 4.557987 3.294481 3.039778 4.191736 16 O 6.700629 5.496592 4.298473 4.650495 6.032569 17 S 5.689366 4.544407 3.423763 3.823596 5.137190 18 H 4.846286 4.600701 3.440576 2.192088 2.680708 19 H 4.298386 3.078235 2.136273 2.970934 4.226895 6 7 8 9 10 6 C 0.000000 7 H 4.827925 0.000000 8 H 2.159951 4.717852 0.000000 9 H 3.407382 2.406932 2.478192 0.000000 10 C 4.291739 1.105884 4.658044 2.715323 0.000000 11 C 3.805182 3.957866 5.389742 4.673578 2.897848 12 H 2.156243 5.545211 4.305127 4.975659 4.670940 13 H 1.088442 5.896717 2.487608 4.304380 5.380002 14 H 4.431482 4.137929 5.927578 5.048718 3.035025 15 O 5.243122 3.661076 6.401867 5.128635 2.943792 16 O 6.930404 3.394944 7.628531 5.667131 3.057643 17 S 5.940294 2.719873 6.596213 4.765269 2.418557 18 H 4.064160 5.010196 5.915029 5.555958 3.977632 19 H 4.762324 1.757339 5.145742 3.238049 1.112929 11 12 13 14 15 11 C 0.000000 12 H 2.734309 0.000000 13 H 4.679503 2.483178 0.000000 14 H 1.106980 3.384775 5.302649 0.000000 15 O 2.200000 4.533126 6.181381 2.776783 0.000000 16 O 3.926337 6.561492 7.983693 3.800440 2.571225 17 S 3.359832 5.732120 6.977492 3.642995 1.679144 18 H 1.108810 2.446419 4.752811 1.803793 2.674366 19 H 3.187687 5.040605 5.824662 2.924906 3.578771 16 17 18 19 16 O 0.000000 17 S 1.464896 0.000000 18 H 4.717793 4.142785 0.000000 19 H 3.170893 3.037063 4.293291 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 -3.132167 -1.006115 -0.296429 2 6 0 -1.853921 -1.501071 -0.034442 3 6 0 -0.802033 -0.621028 0.272930 4 6 0 -1.047098 0.765876 0.293163 5 6 0 -2.332416 1.254893 0.026202 6 6 0 -3.375046 0.371744 -0.260123 7 1 0 0.680034 -2.195365 0.264412 8 1 0 -3.943676 -1.694657 -0.528513 9 1 0 -1.674557 -2.574238 -0.060675 10 6 0 0.540455 -1.154459 0.610839 11 6 0 0.093664 1.708158 0.553175 12 1 0 -2.519502 2.328122 0.039903 13 1 0 -4.374134 0.754473 -0.460239 14 1 0 0.412363 1.707371 1.613286 15 8 0 1.788667 1.148306 -0.732722 16 8 0 3.473226 -0.290419 0.572469 17 16 0 2.514575 -0.352650 -0.533440 18 1 0 -0.118266 2.750767 0.240907 19 1 0 0.660760 -1.205155 1.716084 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2728995 0.5509085 0.4778138 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 327.4653162153 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) = 0.101954083102 A.U. after 24 cycles NFock= 23 Conv=0.65D-08 -V/T= 1.0030 ********************************************************************** 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 -- -1.12221 -1.11273 -1.00639 -0.98726 -0.95066 Alpha occ. eigenvalues -- -0.89484 -0.84226 -0.78749 -0.75007 -0.72150 Alpha occ. eigenvalues -- -0.63357 -0.59589 -0.58187 -0.55431 -0.54028 Alpha occ. eigenvalues -- -0.53144 -0.51873 -0.51738 -0.49344 -0.48292 Alpha occ. eigenvalues -- -0.46910 -0.45836 -0.44995 -0.41683 -0.38899 Alpha occ. eigenvalues -- -0.37397 -0.36855 -0.35673 -0.30425 Alpha virt. eigenvalues -- -0.06445 -0.02183 0.00133 0.01571 0.03844 Alpha virt. eigenvalues -- 0.05467 0.08376 0.11443 0.13956 0.15850 Alpha virt. eigenvalues -- 0.16137 0.16647 0.16988 0.17417 0.17621 Alpha virt. eigenvalues -- 0.17810 0.19411 0.19952 0.20088 0.20880 Alpha virt. eigenvalues -- 0.21352 0.21624 0.21973 0.22083 0.22176 Alpha virt. eigenvalues -- 0.22603 0.24942 0.26165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.038923 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.282597 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.756884 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.225179 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.059491 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.226555 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857178 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857947 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.834589 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.630264 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.812317 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858874 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.842308 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854171 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.721578 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.647033 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.800485 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869377 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.824250 Mulliken charges: 1 1 C -0.038923 2 C -0.282597 3 C 0.243116 4 C -0.225179 5 C -0.059491 6 C -0.226555 7 H 0.142822 8 H 0.142053 9 H 0.165411 10 C -0.630264 11 C 0.187683 12 H 0.141126 13 H 0.157692 14 H 0.145829 15 O -0.721578 16 O -0.647033 17 S 1.199515 18 H 0.130623 19 H 0.175750 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.103130 2 C -0.117186 3 C 0.243116 4 C -0.225179 5 C 0.081635 6 C -0.068863 10 C -0.311692 11 C 0.464136 15 O -0.721578 16 O -0.647033 17 S 1.199515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7733 Y= -0.1471 Z= -0.6347 Tot= 4.8175 N-N= 3.274653162153D+02 E-N=-5.846265911736D+02 KE=-3.367617942171D+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 0.008776304 -0.010401930 0.000244480 2 6 -0.015541621 -0.001932776 -0.005825822 3 6 0.045665064 -0.008067715 0.003267131 4 6 0.052112351 0.018129706 -0.005255387 5 6 -0.014109590 0.002028718 -0.007910599 6 6 0.004721979 0.013352267 0.002494638 7 1 0.002506920 0.010518344 0.000767818 8 1 -0.000554682 -0.000273365 0.000193882 9 1 0.000465508 -0.000005784 0.000050417 10 6 -0.002984005 -0.014744210 -0.013217999 11 6 -0.033780411 -0.012512906 -0.002551634 12 1 -0.000515560 0.000307676 -0.000063433 13 1 0.000164778 0.000035196 0.000495666 14 1 0.020244419 -0.012456116 -0.020334176 15 8 -0.016074816 -0.045943516 0.038359203 16 8 -0.010484751 -0.007382182 -0.013245022 17 16 -0.068411801 0.068015176 0.053484092 18 1 0.015330463 -0.011826856 -0.013118262 19 1 0.012469450 0.013160272 -0.017834994 ------------------------------------------------------------------- Cartesian Forces: Max 0.068411801 RMS 0.021567374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.084334727 RMS 0.017616674 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00281 0.00983 0.01250 0.01543 0.01572 Eigenvalues --- 0.01825 0.02071 0.02087 0.02104 0.02117 Eigenvalues --- 0.02118 0.02129 0.02575 0.05514 0.06899 Eigenvalues --- 0.08093 0.11434 0.13780 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21999 Eigenvalues --- 0.22469 0.23218 0.24480 0.24988 0.24990 Eigenvalues --- 0.25000 0.31980 0.32292 0.32726 0.32922 Eigenvalues --- 0.33040 0.34080 0.34871 0.34898 0.34993 Eigenvalues --- 0.35002 0.38522 0.41106 0.41525 0.44719 Eigenvalues --- 0.45311 0.45847 0.46194 0.895841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.07133920D-02 EMin= 2.81416598D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.748 Iteration 1 RMS(Cart)= 0.07546589 RMS(Int)= 0.00514122 Iteration 2 RMS(Cart)= 0.00658302 RMS(Int)= 0.00163060 Iteration 3 RMS(Cart)= 0.00003196 RMS(Int)= 0.00163035 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00163035 Iteration 1 RMS(Cart)= 0.00024478 RMS(Int)= 0.00003177 Iteration 2 RMS(Cart)= 0.00001067 RMS(Int)= 0.00003242 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00003248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63719 -0.00776 0.00000 -0.01167 -0.01149 2.62569 R2 2.64481 0.00648 0.00000 0.00813 0.00836 2.65317 R3 2.05842 0.00057 0.00000 0.00105 0.00105 2.05946 R4 2.65601 0.01125 0.00000 0.01721 0.01716 2.67316 R5 2.05672 0.00006 0.00000 0.00010 0.00010 2.05682 R6 2.66174 0.02291 0.00000 0.03531 0.03472 2.69646 R7 2.80356 -0.02572 0.00000 -0.04767 -0.04719 2.75637 R8 2.64727 0.01154 0.00000 0.01735 0.01718 2.66445 R9 2.83889 -0.04119 0.00000 -0.08093 -0.08185 2.75704 R10 2.63819 -0.00978 0.00000 -0.01461 -0.01455 2.62364 R11 2.05886 0.00037 0.00000 0.00067 0.00067 2.05952 R12 2.05686 -0.00018 0.00000 -0.00032 -0.00032 2.05653 R13 2.08982 -0.01004 0.00000 -0.01921 -0.01921 2.07061 R14 4.57041 -0.05683 0.00000 0.00000 0.00000 4.57041 R15 2.10313 -0.01567 0.00000 -0.03056 -0.03056 2.07257 R16 2.09189 -0.01058 0.00000 -0.02031 -0.02031 2.07158 R17 4.15740 -0.07544 0.00000 0.00000 0.00000 4.15740 R18 2.09535 -0.01064 0.00000 -0.02052 -0.02052 2.07482 R19 3.17312 -0.08433 0.00000 -0.14153 -0.14136 3.03176 R20 2.76825 -0.01670 0.00000 -0.01307 -0.01307 2.75518 A1 2.09815 0.00247 0.00000 0.00255 0.00262 2.10077 A2 2.09231 -0.00112 0.00000 -0.00090 -0.00093 2.09138 A3 2.09272 -0.00134 0.00000 -0.00165 -0.00168 2.09104 A4 2.09958 0.00511 0.00000 0.01310 0.01286 2.11245 A5 2.08995 -0.00207 0.00000 -0.00491 -0.00480 2.08515 A6 2.09362 -0.00304 0.00000 -0.00818 -0.00806 2.08556 A7 2.08226 -0.00877 0.00000 -0.01826 -0.01823 2.06403 A8 2.09660 -0.01608 0.00000 -0.03990 -0.03887 2.05774 A9 2.10389 0.02485 0.00000 0.05811 0.05706 2.16095 A10 2.09511 -0.00359 0.00000 -0.00537 -0.00473 2.09038 A11 2.08056 0.02574 0.00000 0.05986 0.05724 2.13780 A12 2.10685 -0.02209 0.00000 -0.05388 -0.05205 2.05480 A13 2.09842 0.00375 0.00000 0.00938 0.00888 2.10730 A14 2.09327 -0.00138 0.00000 -0.00301 -0.00279 2.09047 A15 2.09149 -0.00237 0.00000 -0.00635 -0.00613 2.08536 A16 2.09266 0.00103 0.00000 -0.00132 -0.00138 2.09128 A17 2.09520 -0.00036 0.00000 0.00119 0.00122 2.09642 A18 2.09531 -0.00067 0.00000 0.00015 0.00018 2.09548 A19 1.96199 0.00534 0.00000 0.03355 0.03044 1.99243 A20 1.91813 0.02116 0.00000 0.08798 0.08490 2.00302 A21 1.82821 0.00198 0.00000 0.03829 0.03321 1.86142 A22 1.96484 0.01575 0.00000 0.06837 0.06435 2.02918 A23 1.90103 -0.00354 0.00000 -0.02557 -0.02784 1.87319 A24 1.97785 0.01076 0.00000 0.05207 0.04874 2.02659 A25 1.91533 -0.01822 0.00000 -0.08866 -0.08716 1.82817 A26 1.90223 0.00565 0.00000 0.04839 0.04044 1.94267 A27 1.79460 -0.01432 0.00000 -0.07343 -0.07106 1.72354 A28 2.08424 -0.03409 0.00000 -0.08341 -0.08665 1.99759 A29 1.91191 0.02151 0.00000 0.05180 0.05180 1.96371 D1 0.00437 0.00025 0.00000 0.00174 0.00186 0.00623 D2 3.13716 0.00046 0.00000 0.00291 0.00307 3.14023 D3 -3.13570 0.00021 0.00000 0.00183 0.00182 -3.13387 D4 -0.00291 0.00042 0.00000 0.00300 0.00303 0.00013 D5 0.01098 -0.00020 0.00000 -0.00172 -0.00178 0.00919 D6 -3.13650 0.00025 0.00000 0.00219 0.00204 -3.13446 D7 -3.13214 -0.00016 0.00000 -0.00181 -0.00175 -3.13389 D8 0.00356 0.00029 0.00000 0.00210 0.00207 0.00564 D9 -0.01713 0.00051 0.00000 0.00439 0.00437 -0.01276 D10 3.09332 0.00075 0.00000 0.00370 0.00398 3.09730 D11 3.13329 0.00030 0.00000 0.00320 0.00315 3.13643 D12 -0.03945 0.00054 0.00000 0.00251 0.00275 -0.03670 D13 0.01469 -0.00120 0.00000 -0.01035 -0.01047 0.00422 D14 -3.08784 -0.00254 0.00000 -0.02674 -0.02725 -3.11509 D15 -3.09562 -0.00068 0.00000 -0.00787 -0.00820 -3.10382 D16 0.08503 -0.00202 0.00000 -0.02426 -0.02498 0.06005 D17 0.33634 0.00279 0.00000 -0.01122 -0.00949 0.32685 D18 -1.69248 -0.01641 0.00000 -0.13523 -0.13716 -1.82963 D19 -2.83678 0.00241 0.00000 -0.01332 -0.01139 -2.84818 D20 1.41758 -0.01679 0.00000 -0.13733 -0.13906 1.27852 D21 0.00049 0.00110 0.00000 0.01016 0.01049 0.01097 D22 -3.13897 -0.00039 0.00000 -0.00272 -0.00244 -3.14141 D23 3.10242 0.00355 0.00000 0.02940 0.02891 3.13133 D24 -0.03704 0.00206 0.00000 0.01652 0.01598 -0.02105 D25 -1.28867 0.01847 0.00000 0.12205 0.12480 -1.16387 D26 0.83979 0.00330 0.00000 0.03681 0.03532 0.87512 D27 2.82568 -0.01040 0.00000 -0.03977 -0.04301 2.78267 D28 1.89225 0.01669 0.00000 0.10441 0.10732 1.99957 D29 -2.26247 0.00151 0.00000 0.01917 0.01784 -2.24463 D30 -0.27658 -0.01218 0.00000 -0.05741 -0.06049 -0.33707 D31 -0.01338 -0.00043 0.00000 -0.00419 -0.00438 -0.01776 D32 3.13410 -0.00089 0.00000 -0.00810 -0.00820 3.12590 D33 3.12608 0.00105 0.00000 0.00868 0.00851 3.13460 D34 -0.00962 0.00060 0.00000 0.00477 0.00469 -0.00494 D35 -1.10358 -0.00215 0.00000 -0.01641 -0.01557 -1.11915 D36 1.05462 0.00328 0.00000 -0.00577 -0.00685 1.04777 D37 3.07683 -0.00532 0.00000 -0.02560 -0.02407 3.05276 D38 -1.43370 -0.00178 0.00000 -0.01741 -0.01741 -1.45111 Item Value Threshold Converged? Maximum Force 0.084335 0.000450 NO RMS Force 0.014584 0.000300 NO Maximum Displacement 0.252990 0.001800 NO RMS Displacement 0.076277 0.001200 NO Predicted change in Energy=-3.353525D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.253411 -0.814948 0.100639 2 6 0 -1.995894 -1.392747 0.224693 3 6 0 -0.843421 -0.596211 0.420567 4 6 0 -1.002331 0.820887 0.471998 5 6 0 -2.286291 1.386848 0.333660 6 6 0 -3.402659 0.579812 0.160485 7 1 0 0.441988 -2.315078 0.248774 8 1 0 -4.129015 -1.447826 -0.042523 9 1 0 -1.897140 -2.475648 0.177404 10 6 0 0.434401 -1.276694 0.598489 11 6 0 0.126302 1.730482 0.637525 12 1 0 -2.407741 2.469206 0.372762 13 1 0 -4.390311 1.027690 0.069495 14 1 0 0.648037 1.685912 1.600606 15 8 0 1.646266 1.165982 -0.849435 16 8 0 3.343194 -0.316132 0.339926 17 16 0 2.265911 -0.299304 -0.642359 18 1 0 -0.039336 2.768748 0.321202 19 1 0 0.808442 -1.289535 1.629411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389457 0.000000 3 C 2.440953 1.414578 0.000000 4 C 2.807352 2.438955 1.426907 0.000000 5 C 2.416098 2.796847 2.453967 1.409966 0.000000 6 C 1.403998 2.423654 2.828493 2.432433 1.388372 7 H 3.991028 2.606634 2.153205 3.459792 4.599453 8 H 1.089822 2.150498 3.425614 3.897171 3.401841 9 H 2.145528 1.088422 2.168348 3.428500 3.885194 10 C 3.749803 2.461610 1.458609 2.545593 3.816642 11 C 4.264964 3.798513 2.530006 1.458963 2.455813 12 H 3.402187 3.886673 3.441827 2.168406 1.089852 13 H 2.165370 3.408201 3.916726 3.418068 2.150739 14 H 4.870883 4.285049 2.970694 2.178472 3.210120 15 O 5.369689 4.578883 3.304054 2.979990 4.112602 16 O 6.619764 5.447773 4.196747 4.493756 5.881435 17 S 5.592929 4.484459 3.299380 3.630155 4.951592 18 H 4.818900 4.599508 3.461124 2.178133 2.637917 19 H 4.365894 3.138181 2.161169 3.012040 4.291779 6 7 8 9 10 6 C 0.000000 7 H 4.813469 0.000000 8 H 2.163358 4.661657 0.000000 9 H 3.406275 2.345719 2.466992 0.000000 10 C 4.285031 1.095719 4.611393 2.655351 0.000000 11 C 3.742348 4.076437 5.354607 4.690155 3.023169 12 H 2.145865 5.570072 4.298649 4.974984 4.707493 13 H 1.088270 5.878550 2.491787 4.301270 5.372883 14 H 4.439093 4.228218 5.944780 5.081536 3.134790 15 O 5.182198 3.843713 6.390381 5.183782 3.087356 16 O 6.807455 3.524356 7.567093 5.670187 3.074184 17 S 5.792244 2.860796 6.524874 4.768593 2.418558 18 H 4.016119 5.107074 5.885343 5.565591 4.082513 19 H 4.835863 1.758461 5.215256 3.291711 1.096755 11 12 13 14 15 11 C 0.000000 12 H 2.652770 0.000000 13 H 4.606122 2.469924 0.000000 14 H 1.096230 3.385105 5.306836 0.000000 15 O 2.200000 4.430252 6.107685 2.696199 0.000000 16 O 3.824342 6.390027 7.854050 3.586275 2.547707 17 S 3.214975 5.526133 6.824437 3.404335 1.604340 18 H 1.097949 2.387829 4.693146 1.811599 2.603940 19 H 3.251101 5.104032 5.901687 2.979907 3.588342 16 17 18 19 16 O 0.000000 17 S 1.457980 0.000000 18 H 4.578029 3.956711 0.000000 19 H 3.005870 2.875016 4.347390 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 -3.130995 -0.928306 -0.296910 2 6 0 -1.879585 -1.485922 -0.065333 3 6 0 -0.765972 -0.672808 0.250485 4 6 0 -0.956317 0.740090 0.310096 5 6 0 -2.232490 1.285664 0.061633 6 6 0 -3.312074 0.462279 -0.228385 7 1 0 0.562801 -2.365262 0.171421 8 1 0 -3.977067 -1.573873 -0.531681 9 1 0 -1.755963 -2.565870 -0.120957 10 6 0 0.502614 -1.333693 0.535898 11 6 0 0.134208 1.666356 0.595331 12 1 0 -2.377933 2.364816 0.106976 13 1 0 -4.295415 0.894191 -0.403950 14 1 0 0.564703 1.613550 1.602111 15 8 0 1.796721 1.155920 -0.752075 16 8 0 3.403751 -0.317284 0.566231 17 16 0 2.422554 -0.301692 -0.512062 18 1 0 -0.021254 2.707100 0.282000 19 1 0 0.779150 -1.358626 1.596925 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2512999 0.5737056 0.4924647 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 329.0364066390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 -0.017804 -0.002144 0.007374 Ang= -2.22 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) = 0.659332505272E-01 A.U. after 18 cycles NFock= 17 Conv=0.80D-08 -V/T= 1.0019 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 0.010283045 -0.014167416 -0.000049981 2 6 -0.019754526 -0.000077353 -0.009316947 3 6 0.037358784 -0.004074581 0.008774001 4 6 0.043297112 0.007293113 -0.001333678 5 6 -0.019472742 -0.000778407 -0.010156284 6 6 0.005217502 0.016268185 0.002266424 7 1 0.004876297 0.007888606 -0.002003079 8 1 -0.000808173 0.000041402 0.000496909 9 1 0.000734039 -0.000410957 0.000286902 10 6 -0.002517900 0.011611595 -0.008472672 11 6 -0.020329740 -0.012824373 -0.002969610 12 1 0.000203842 0.000620856 -0.000185999 13 1 -0.000301563 -0.000461536 0.000491670 14 1 0.017687236 -0.010348920 -0.016843652 15 8 -0.017213784 -0.043039192 0.040131102 16 8 -0.009632700 -0.006323752 -0.007348225 17 16 -0.047819414 0.044828770 0.026972392 18 1 0.009897008 -0.006607050 -0.008527952 19 1 0.008295674 0.010561009 -0.012211322 ------------------------------------------------------------------- Cartesian Forces: Max 0.047819414 RMS 0.016802170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061947430 RMS 0.012724797 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.60D-02 DEPred=-3.35D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 5.0454D-01 1.2099D+00 Trust test= 1.07D+00 RLast= 4.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.588 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.99659. Iteration 1 RMS(Cart)= 0.13569618 RMS(Int)= 0.02262694 Iteration 2 RMS(Cart)= 0.02900196 RMS(Int)= 0.00954559 Iteration 3 RMS(Cart)= 0.00076426 RMS(Int)= 0.00952113 Iteration 4 RMS(Cart)= 0.00001792 RMS(Int)= 0.00952112 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.00952112 Iteration 1 RMS(Cart)= 0.00128669 RMS(Int)= 0.00017080 Iteration 2 RMS(Cart)= 0.00005307 RMS(Int)= 0.00017413 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00017441 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00017442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62569 -0.00853 -0.02295 0.00000 -0.02184 2.60385 R2 2.65317 0.01087 0.01670 0.00000 0.01823 2.67140 R3 2.05946 0.00056 0.00210 0.00000 0.00210 2.06156 R4 2.67316 0.01247 0.03426 0.00000 0.03390 2.70707 R5 2.05682 0.00046 0.00020 0.00000 0.00020 2.05702 R6 2.69646 -0.00218 0.06932 0.00000 0.06437 2.76084 R7 2.75637 -0.02802 -0.09421 0.00000 -0.09289 2.66348 R8 2.66445 0.01429 0.03430 0.00000 0.03323 2.69768 R9 2.75704 -0.03110 -0.16343 0.00000 -0.16915 2.58789 R10 2.62364 -0.00856 -0.02905 0.00000 -0.02862 2.59502 R11 2.05952 0.00059 0.00133 0.00000 0.00133 2.06086 R12 2.05653 0.00004 -0.00065 0.00000 -0.00065 2.05589 R13 2.07061 -0.00680 -0.03835 0.00000 -0.03835 2.03226 R14 4.57041 -0.04987 0.00000 0.00000 0.00000 4.57041 R15 2.07257 -0.00877 -0.06102 0.00000 -0.06102 2.01155 R16 2.07158 -0.00596 -0.04056 0.00000 -0.04056 2.03102 R17 4.15740 -0.05260 0.00000 0.00000 0.00000 4.15740 R18 2.07482 -0.00528 -0.04098 0.00000 -0.04098 2.03384 R19 3.03176 -0.06195 -0.28224 0.00000 -0.27947 2.75230 R20 2.75518 -0.01200 -0.02609 0.00000 -0.02609 2.72909 A1 2.10077 0.00110 0.00523 0.00000 0.00555 2.10632 A2 2.09138 -0.00004 -0.00186 0.00000 -0.00202 2.08936 A3 2.09104 -0.00105 -0.00336 0.00000 -0.00352 2.08751 A4 2.11245 0.00093 0.02569 0.00000 0.02406 2.13651 A5 2.08515 0.00028 -0.00957 0.00000 -0.00876 2.07639 A6 2.08556 -0.00121 -0.01609 0.00000 -0.01529 2.07027 A7 2.06403 -0.00179 -0.03640 0.00000 -0.03587 2.02816 A8 2.05774 0.00548 -0.07760 0.00000 -0.07041 1.98733 A9 2.16095 -0.00369 0.11392 0.00000 0.10622 2.26717 A10 2.09038 -0.00066 -0.00943 0.00000 -0.00549 2.08489 A11 2.13780 -0.00092 0.11428 0.00000 0.09814 2.23594 A12 2.05480 0.00158 -0.10391 0.00000 -0.09250 1.96230 A13 2.10730 0.00029 0.01773 0.00000 0.01461 2.12191 A14 2.09047 -0.00040 -0.00558 0.00000 -0.00426 2.08621 A15 2.08536 0.00011 -0.01224 0.00000 -0.01087 2.07449 A16 2.09128 0.00012 -0.00276 0.00000 -0.00314 2.08814 A17 2.09642 -0.00057 0.00244 0.00000 0.00261 2.09903 A18 2.09548 0.00045 0.00035 0.00000 0.00052 2.09601 A19 1.99243 0.00804 0.06077 0.00000 0.03789 2.03031 A20 2.00302 0.01125 0.16950 0.00000 0.14749 2.15051 A21 1.86142 0.00152 0.06631 0.00000 0.03822 1.89964 A22 2.02918 0.01059 0.12848 0.00000 0.09730 2.12648 A23 1.87319 -0.00489 -0.05558 0.00000 -0.06630 1.80690 A24 2.02659 0.00768 0.09731 0.00000 0.07141 2.09800 A25 1.82817 -0.01204 -0.17402 0.00000 -0.16068 1.66749 A26 1.94267 0.00225 0.08074 0.00000 0.03697 1.97964 A27 1.72354 -0.01074 -0.14188 0.00000 -0.12444 1.59909 A28 1.99759 0.00312 -0.17300 0.00000 -0.18744 1.81015 A29 1.96371 0.01700 0.10343 0.00000 0.10343 2.06714 D1 0.00623 0.00051 0.00371 0.00000 0.00427 0.01050 D2 3.14023 -0.00045 0.00612 0.00000 0.00685 -3.13611 D3 -3.13387 0.00094 0.00364 0.00000 0.00361 -3.13026 D4 0.00013 -0.00002 0.00606 0.00000 0.00618 0.00631 D5 0.00919 0.00045 -0.00356 0.00000 -0.00388 0.00531 D6 -3.13446 0.00028 0.00407 0.00000 0.00328 -3.13118 D7 -3.13389 0.00002 -0.00349 0.00000 -0.00322 -3.13711 D8 0.00564 -0.00015 0.00414 0.00000 0.00395 0.00959 D9 -0.01276 -0.00109 0.00873 0.00000 0.00868 -0.00407 D10 3.09730 -0.00090 0.00794 0.00000 0.00914 3.10644 D11 3.13643 -0.00013 0.00628 0.00000 0.00609 -3.14066 D12 -0.03670 0.00005 0.00549 0.00000 0.00654 -0.03015 D13 0.00422 0.00078 -0.02090 0.00000 -0.02151 -0.01729 D14 -3.11509 0.00068 -0.05440 0.00000 -0.05669 3.11140 D15 -3.10382 0.00040 -0.01637 0.00000 -0.01801 -3.12183 D16 0.06005 0.00030 -0.04987 0.00000 -0.05319 0.00687 D17 0.32685 0.00467 -0.01895 0.00000 -0.01209 0.31477 D18 -1.82963 -0.01377 -0.27384 0.00000 -0.28158 -2.11122 D19 -2.84818 0.00492 -0.02274 0.00000 -0.01500 -2.86318 D20 1.27852 -0.01353 -0.27764 0.00000 -0.28450 0.99402 D21 0.01097 0.00013 0.02094 0.00000 0.02269 0.03366 D22 -3.14141 -0.00017 -0.00487 0.00000 -0.00331 3.13846 D23 3.13133 0.00019 0.05772 0.00000 0.05490 -3.09695 D24 -0.02105 -0.00011 0.03191 0.00000 0.02890 0.00785 D25 -1.16387 0.01802 0.24917 0.00000 0.26092 -0.90295 D26 0.87512 0.00565 0.07053 0.00000 0.06226 0.93737 D27 2.78267 -0.00670 -0.08588 0.00000 -0.09988 2.68279 D28 1.99957 0.01795 0.21427 0.00000 0.22692 2.22649 D29 -2.24463 0.00558 0.03563 0.00000 0.02826 -2.21637 D30 -0.33707 -0.00677 -0.12078 0.00000 -0.13388 -0.47095 D31 -0.01776 -0.00075 -0.00874 0.00000 -0.00974 -0.02750 D32 3.12590 -0.00058 -0.01638 0.00000 -0.01689 3.10900 D33 3.13460 -0.00044 0.01700 0.00000 0.01605 -3.13254 D34 -0.00494 -0.00027 0.00936 0.00000 0.00889 0.00396 D35 -1.11915 0.00092 -0.03109 0.00000 -0.02678 -1.14593 D36 1.04777 0.00407 -0.01368 0.00000 -0.01826 1.02951 D37 3.05276 -0.00091 -0.04805 0.00000 -0.03841 3.01435 D38 -1.45111 0.00559 -0.03476 0.00000 -0.03476 -1.48587 Item Value Threshold Converged? Maximum Force 0.061987 0.000450 NO RMS Force 0.010193 0.000300 NO Maximum Displacement 0.438222 0.001800 NO RMS Displacement 0.146557 0.001200 NO Predicted change in Energy=-1.985956D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.214116 -0.799389 0.119718 2 6 0 -1.982714 -1.404490 0.246634 3 6 0 -0.774500 -0.656364 0.427290 4 6 0 -0.915374 0.797304 0.465298 5 6 0 -2.207685 1.381814 0.303474 6 6 0 -3.332498 0.608940 0.151119 7 1 0 0.291008 -2.479293 0.256298 8 1 0 -4.107594 -1.412685 -0.005566 9 1 0 -1.923208 -2.490883 0.213367 10 6 0 0.374719 -1.457651 0.581530 11 6 0 0.062644 1.736499 0.657129 12 1 0 -2.314688 2.466664 0.334573 13 1 0 -4.309268 1.079262 0.059993 14 1 0 0.742866 1.685226 1.487667 15 8 0 1.560829 1.239767 -0.875417 16 8 0 3.118453 -0.125460 0.510285 17 16 0 2.054629 -0.067407 -0.464674 18 1 0 -0.056364 2.730622 0.262287 19 1 0 0.999855 -1.421034 1.442314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377899 0.000000 3 C 2.463084 1.432518 0.000000 4 C 2.820119 2.456608 1.460972 0.000000 5 C 2.409216 2.795949 2.494698 1.427552 0.000000 6 C 1.413645 2.425890 2.867161 2.444724 1.373226 7 H 3.889297 2.514977 2.118400 3.497875 4.599331 8 H 1.090931 2.139810 3.445127 3.911014 3.393286 9 H 2.129874 1.088530 2.175030 3.448387 3.884177 10 C 3.677814 2.381695 1.409452 2.600514 3.848205 11 C 4.178120 3.770650 2.545471 1.369454 2.324922 12 H 3.394443 3.886357 3.483400 2.182185 1.090558 13 H 2.175375 3.408330 3.954983 3.429619 2.137165 14 H 4.868501 4.302939 2.984936 2.140888 3.193763 15 O 5.286639 4.561555 3.278128 2.850416 3.951159 16 O 6.380294 5.265674 3.929864 4.138270 5.539168 17 S 5.351354 4.312063 3.024309 3.230092 4.567014 18 H 4.738429 4.561822 3.466211 2.125284 2.539520 19 H 4.460185 3.213353 2.182506 3.089286 4.409221 6 7 8 9 10 6 C 0.000000 7 H 4.762147 0.000000 8 H 2.170782 4.533644 0.000000 9 H 3.405712 2.214663 2.445809 0.000000 10 C 4.266088 1.075424 4.520822 2.546288 0.000000 11 C 3.613090 4.240957 5.267580 4.691619 3.210248 12 H 2.126201 5.590910 4.287139 4.974457 4.763837 13 H 1.087928 5.819312 2.500954 4.296829 5.352351 14 H 4.421916 4.366195 5.945902 5.115826 3.291548 15 O 5.039481 4.089576 6.318478 5.219360 3.287190 16 O 6.502546 3.687748 7.357907 5.576893 3.050882 17 S 5.464228 3.073655 6.324045 4.707034 2.418558 18 H 3.904734 5.221486 5.800966 5.545414 4.222485 19 H 4.955528 1.740405 5.308715 3.346518 1.064464 11 12 13 14 15 11 C 0.000000 12 H 2.507766 0.000000 13 H 4.461182 2.445124 0.000000 14 H 1.074768 3.359897 5.284837 0.000000 15 O 2.200000 4.241343 5.946327 2.540013 0.000000 16 O 3.581399 6.022375 7.538246 3.142812 2.492029 17 S 2.912134 5.113829 6.487628 2.933272 1.456452 18 H 1.076264 2.274847 4.566740 1.798104 2.476355 19 H 3.385985 5.227570 6.029020 3.117202 3.573015 16 17 18 19 16 O 0.000000 17 S 1.444173 0.000000 18 H 4.277635 3.579628 0.000000 19 H 2.652480 2.565436 4.443457 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 -3.092077 -0.796463 -0.271568 2 6 0 -1.891041 -1.449841 -0.100649 3 6 0 -0.676192 -0.755675 0.206573 4 6 0 -0.775636 0.697040 0.325608 5 6 0 -2.035627 1.334060 0.114576 6 6 0 -3.169999 0.610651 -0.160434 7 1 0 0.343337 -2.600378 -0.006148 8 1 0 -3.992836 -1.370211 -0.494225 9 1 0 -1.862035 -2.533666 -0.197509 10 6 0 0.435123 -1.603604 0.386986 11 6 0 0.214634 1.589014 0.640491 12 1 0 -2.111895 2.418098 0.206009 13 1 0 -4.123630 1.118717 -0.287106 14 1 0 0.834291 1.464662 1.509793 15 8 0 1.799060 1.134427 -0.816542 16 8 0 3.216021 -0.364114 0.582316 17 16 0 2.223978 -0.211199 -0.456001 18 1 0 0.152960 2.608571 0.301308 19 1 0 1.000409 -1.640214 1.288205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2183861 0.6329529 0.5308058 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 333.6547493129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999590 -0.024824 -0.004285 0.013576 Ang= -3.28 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) = 0.406764808664E-01 A.U. after 18 cycles NFock= 17 Conv=0.55D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014415474 -0.025446382 -0.000003949 2 6 -0.033673123 0.001510882 -0.016703229 3 6 0.026611975 -0.004638660 0.016519953 4 6 0.013876567 -0.017349371 0.002855779 5 6 -0.037420616 -0.004976308 -0.015581149 6 6 0.007032081 0.024482870 0.001851105 7 1 0.005526991 -0.003406134 -0.005705582 8 1 -0.000883675 0.000959208 0.001038776 9 1 0.000723290 -0.001190366 0.000669815 10 6 -0.022758747 0.032291362 0.003859192 11 6 0.009432024 0.000833327 0.010299847 12 1 0.001434272 0.001136639 -0.000585226 13 1 -0.001226926 -0.001499469 0.000501008 14 1 0.017443846 -0.006136006 -0.007953450 15 8 -0.018274693 -0.003038579 0.012237683 16 8 -0.006646377 -0.006851926 -0.002117588 17 16 0.010989849 -0.002650037 -0.000142037 18 1 0.001533399 0.006859910 -0.001501703 19 1 0.011864390 0.009109039 0.000460755 ------------------------------------------------------------------- Cartesian Forces: Max 0.037420616 RMS 0.012808333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045087226 RMS 0.011344990 Search for a local minimum. Step number 3 out of a maximum of 97 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 --- 0.00343 0.00981 0.01237 0.01552 0.01574 Eigenvalues --- 0.01838 0.02071 0.02084 0.02105 0.02117 Eigenvalues --- 0.02118 0.02127 0.02234 0.02535 0.04810 Eigenvalues --- 0.08816 0.11774 0.12946 0.15441 0.15991 Eigenvalues --- 0.16000 0.16000 0.16000 0.16017 0.19808 Eigenvalues --- 0.21998 0.22494 0.23518 0.24492 0.24987 Eigenvalues --- 0.27389 0.29404 0.32257 0.32666 0.32870 Eigenvalues --- 0.33005 0.34529 0.34870 0.34898 0.34994 Eigenvalues --- 0.35002 0.36393 0.41085 0.41521 0.44840 Eigenvalues --- 0.45732 0.46081 0.49070 0.891831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.23574093D-02 EMin= 3.42950761D-03 Quartic linear search produced a step of -0.06048. Iteration 1 RMS(Cart)= 0.18485021 RMS(Int)= 0.02152768 Iteration 2 RMS(Cart)= 0.05056017 RMS(Int)= 0.00448658 Iteration 3 RMS(Cart)= 0.00149682 RMS(Int)= 0.00440926 Iteration 4 RMS(Cart)= 0.00004188 RMS(Int)= 0.00440925 Iteration 5 RMS(Cart)= 0.00000127 RMS(Int)= 0.00440925 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00440925 Iteration 1 RMS(Cart)= 0.00145272 RMS(Int)= 0.00021799 Iteration 2 RMS(Cart)= 0.00008175 RMS(Int)= 0.00022368 Iteration 3 RMS(Cart)= 0.00000458 RMS(Int)= 0.00022433 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00022436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60385 -0.01397 0.00132 -0.02677 -0.02460 2.57925 R2 2.67140 0.01892 -0.00110 0.03586 0.03603 2.70743 R3 2.06156 0.00007 -0.00013 0.00065 0.00052 2.06208 R4 2.70707 0.02160 -0.00205 0.04174 0.03932 2.74639 R5 2.05702 0.00121 -0.00001 0.00262 0.00261 2.05964 R6 2.76084 -0.01969 -0.00389 -0.02764 -0.03557 2.72527 R7 2.66348 -0.02932 0.00562 -0.08244 -0.07562 2.58786 R8 2.69768 0.02836 -0.00201 0.05278 0.04994 2.74762 R9 2.58789 0.01811 0.01023 0.00060 0.00629 2.59418 R10 2.59502 -0.00791 0.00173 -0.01781 -0.01563 2.57939 R11 2.06086 0.00097 -0.00008 0.00235 0.00227 2.06313 R12 2.05589 0.00041 0.00004 0.00076 0.00080 2.05669 R13 2.03226 0.00453 0.00232 0.00158 0.00390 2.03615 R14 4.57041 -0.01662 0.00000 0.00000 0.00000 4.57041 R15 2.01155 0.00765 0.00369 0.00500 0.00869 2.02023 R16 2.03102 0.00519 0.00245 0.00332 0.00577 2.03679 R17 4.15740 -0.00289 0.00000 0.00000 0.00000 4.15740 R18 2.03384 0.00672 0.00248 0.00690 0.00937 2.04322 R19 2.75230 0.00267 0.01690 -0.05295 -0.03379 2.71850 R20 2.72909 -0.00605 0.00158 -0.01024 -0.00866 2.72043 A1 2.10632 -0.00037 -0.00034 0.00062 0.00061 2.10693 A2 2.08936 0.00147 0.00012 0.00514 0.00508 2.09443 A3 2.08751 -0.00110 0.00021 -0.00576 -0.00573 2.08178 A4 2.13651 -0.00189 -0.00146 -0.00519 -0.00802 2.12850 A5 2.07639 0.00170 0.00053 0.00650 0.00758 2.08396 A6 2.07027 0.00018 0.00092 -0.00144 -0.00004 2.07023 A7 2.02816 0.00676 0.00217 0.01261 0.01472 2.04288 A8 1.98733 0.02681 0.00426 0.07355 0.08313 2.07046 A9 2.26717 -0.03354 -0.00642 -0.08542 -0.09735 2.16982 A10 2.08489 -0.00485 0.00033 -0.01070 -0.00770 2.07719 A11 2.23594 -0.02455 -0.00594 -0.06611 -0.08419 2.15175 A12 1.96230 0.02941 0.00559 0.07714 0.09170 2.05400 A13 2.12191 -0.00027 -0.00088 -0.00023 -0.00336 2.11855 A14 2.08621 -0.00139 0.00026 -0.00557 -0.00422 2.08199 A15 2.07449 0.00170 0.00066 0.00607 0.00783 2.08233 A16 2.08814 0.00063 0.00019 0.00274 0.00283 2.09096 A17 2.09903 -0.00220 -0.00016 -0.00890 -0.00904 2.08999 A18 2.09601 0.00157 -0.00003 0.00621 0.00620 2.10221 A19 2.03031 0.00888 -0.00229 0.07345 0.06150 2.09181 A20 2.15051 0.00108 -0.00892 0.05493 0.03647 2.18697 A21 1.89964 0.00030 -0.00231 0.03990 0.02714 1.92678 A22 2.12648 0.00388 -0.00588 0.03867 0.02827 2.15475 A23 1.80690 0.00445 0.00401 -0.03694 -0.04942 1.75747 A24 2.09800 0.00170 -0.00432 0.03069 0.02443 2.12243 A25 1.66749 -0.00595 0.00972 -0.07756 -0.06515 1.60233 A26 1.97964 -0.00141 -0.00224 0.01126 0.00379 1.98342 A27 1.59909 -0.00955 0.00753 -0.08098 -0.06099 1.53810 A28 1.81015 0.04509 0.01134 0.09587 0.08920 1.89935 A29 2.06714 0.01918 -0.00626 0.07158 0.06533 2.13247 D1 0.01050 0.00099 -0.00026 0.01714 0.01761 0.02812 D2 -3.13611 -0.00140 -0.00041 -0.01236 -0.01143 3.13564 D3 -3.13026 0.00197 -0.00022 0.02685 0.02651 -3.10376 D4 0.00631 -0.00042 -0.00037 -0.00266 -0.00254 0.00377 D5 0.00531 0.00117 0.00023 0.01346 0.01305 0.01836 D6 -3.13118 0.00035 -0.00020 0.00241 0.00143 -3.12976 D7 -3.13711 0.00020 0.00019 0.00377 0.00423 -3.13288 D8 0.00959 -0.00063 -0.00024 -0.00728 -0.00740 0.00219 D9 -0.00407 -0.00295 -0.00053 -0.03985 -0.04043 -0.04451 D10 3.10644 -0.00253 -0.00055 -0.01930 -0.01646 3.08998 D11 -3.14066 -0.00057 -0.00037 -0.01047 -0.01163 3.13090 D12 -0.03015 -0.00014 -0.00040 0.01009 0.01235 -0.01780 D13 -0.01729 0.00307 0.00130 0.03409 0.03386 0.01657 D14 3.11140 0.00562 0.00343 0.06939 0.07126 -3.10052 D15 -3.12183 0.00108 0.00109 0.00573 0.00436 -3.11747 D16 0.00687 0.00364 0.00322 0.04103 0.04176 0.04863 D17 0.31477 0.00458 0.00073 0.06211 0.06375 0.37852 D18 -2.11122 -0.01156 0.01703 -0.21256 -0.19809 -2.30930 D19 -2.86318 0.00621 0.00091 0.08898 0.09244 -2.77074 D20 0.99402 -0.00992 0.01721 -0.18570 -0.16940 0.82462 D21 0.03366 -0.00116 -0.00137 -0.00613 -0.00548 0.02818 D22 3.13846 -0.00003 0.00020 0.00253 0.00408 -3.14064 D23 -3.09695 -0.00299 -0.00332 -0.03526 -0.03960 -3.13655 D24 0.00785 -0.00186 -0.00175 -0.02660 -0.03004 -0.02219 D25 -0.90295 0.01343 -0.01578 0.25530 0.24034 -0.66261 D26 0.93737 0.01079 -0.00377 0.14837 0.13483 1.07221 D27 2.68279 0.00267 0.00604 0.03779 0.03746 2.72025 D28 2.22649 0.01566 -0.01372 0.28809 0.27670 2.50319 D29 -2.21637 0.01302 -0.00171 0.18117 0.17118 -2.04519 D30 -0.47095 0.00489 0.00810 0.07059 0.07381 -0.39714 D31 -0.02750 -0.00102 0.00059 -0.01847 -0.01877 -0.04627 D32 3.10900 -0.00021 0.00102 -0.00749 -0.00711 3.10189 D33 -3.13254 -0.00208 -0.00097 -0.02684 -0.02809 3.12256 D34 0.00396 -0.00127 -0.00054 -0.01585 -0.01642 -0.01247 D35 -1.14593 0.00028 0.00162 0.05185 0.05730 -1.08862 D36 1.02951 0.00354 0.00110 0.05474 0.05591 1.08542 D37 3.01435 0.00056 0.00232 0.05079 0.05382 3.06817 D38 -1.48587 0.00744 0.00210 0.11973 0.12183 -1.36404 Item Value Threshold Converged? Maximum Force 0.046024 0.000450 NO RMS Force 0.011327 0.000300 NO Maximum Displacement 0.817325 0.001800 NO RMS Displacement 0.225692 0.001200 NO Predicted change in Energy=-2.959801D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.178066 -0.826292 0.011547 2 6 0 -1.957949 -1.400019 0.223801 3 6 0 -0.781897 -0.609435 0.546351 4 6 0 -0.943454 0.823271 0.578693 5 6 0 -2.255226 1.391220 0.312713 6 6 0 -3.337316 0.596473 0.066633 7 1 0 0.544609 -2.263226 0.443236 8 1 0 -4.047402 -1.453014 -0.193898 9 1 0 -1.862321 -2.484935 0.182337 10 6 0 0.394886 -1.259828 0.806211 11 6 0 0.090539 1.692742 0.822428 12 1 0 -2.382417 2.475313 0.335155 13 1 0 -4.319658 1.036542 -0.094165 14 1 0 0.876380 1.497047 1.533667 15 8 0 1.416151 1.236223 -0.872961 16 8 0 2.871719 -0.557970 0.132081 17 16 0 1.837728 -0.135784 -0.776240 18 1 0 0.062262 2.717431 0.478540 19 1 0 1.038424 -1.064315 1.637191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364881 0.000000 3 C 2.464684 1.453327 0.000000 4 C 2.834819 2.469446 1.442148 0.000000 5 C 2.420681 2.808432 2.495577 1.453980 0.000000 6 C 1.432709 2.431734 2.866096 2.458498 1.364953 7 H 4.013657 2.656328 2.122564 3.429161 4.605551 8 H 1.091207 2.131454 3.452987 3.925921 3.399738 9 H 2.124018 1.089912 2.194840 3.456247 3.898199 10 C 3.685842 2.427897 1.369437 2.486407 3.780832 11 C 4.205572 3.757635 2.477374 1.372782 2.419368 12 H 3.411506 3.900098 3.481657 2.204352 1.091759 13 H 2.187363 3.408166 3.954144 3.449199 2.133828 14 H 4.914599 4.259361 2.856911 2.162809 3.362868 15 O 5.113037 4.420091 3.201923 2.800994 3.861199 16 O 6.056932 4.903382 3.677387 4.082014 5.487945 17 S 5.124021 4.123776 2.972545 3.238920 4.502203 18 H 4.824498 4.593423 3.432963 2.146937 2.675273 19 H 4.525280 3.329958 2.170349 2.934491 4.316483 6 7 8 9 10 6 C 0.000000 7 H 4.836223 0.000000 8 H 2.184604 4.706267 0.000000 9 H 3.418197 2.431159 2.445607 0.000000 10 C 4.233457 1.077486 4.557571 2.642932 0.000000 11 C 3.677393 3.999956 5.296343 4.655788 2.968259 12 H 2.124612 5.570720 4.299281 4.989781 4.678310 13 H 1.088353 5.902403 2.506384 4.302994 5.320800 14 H 4.551752 3.929220 5.994244 5.018242 2.891607 15 O 4.887491 3.839024 6.127278 5.070409 3.176928 16 O 6.315785 2.901751 6.984383 5.111444 2.661158 17 S 5.294120 2.772235 6.058792 4.486395 2.418558 18 H 4.028059 5.004084 5.893566 5.554851 4.004572 19 H 4.936797 1.762603 5.419372 3.542468 1.069062 11 12 13 14 15 11 C 0.000000 12 H 2.639198 0.000000 13 H 4.551986 2.450975 0.000000 14 H 1.077823 3.607380 5.464495 0.000000 15 O 2.200000 4.174208 5.791882 2.480170 0.000000 16 O 3.643795 6.070255 7.369502 3.188874 2.519506 17 S 2.991974 5.085533 6.304995 2.987640 1.438570 18 H 1.081225 2.460821 4.728065 1.807047 2.419411 19 H 3.027158 5.091799 6.010011 2.568569 3.425787 16 17 18 19 16 O 0.000000 17 S 1.439592 0.000000 18 H 4.329126 3.587141 0.000000 19 H 2.425431 2.706604 4.073937 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.932394 -0.929785 -0.414860 2 6 0 -1.732971 -1.496445 -0.093641 3 6 0 -0.611822 -0.704913 0.384544 4 6 0 -0.799608 0.723272 0.453949 5 6 0 -2.084247 1.285170 0.069199 6 6 0 -3.120175 0.487590 -0.322993 7 1 0 0.745246 -2.336834 0.362715 8 1 0 -3.764004 -1.558485 -0.737188 9 1 0 -1.615491 -2.577591 -0.165954 10 6 0 0.540658 -1.350602 0.745423 11 6 0 0.187529 1.595012 0.841453 12 1 0 -2.231035 2.365862 0.119162 13 1 0 -4.086583 0.921587 -0.572424 14 1 0 0.895184 1.380844 1.625710 15 8 0 1.695675 1.222704 -0.716393 16 8 0 3.063808 -0.592025 0.371209 17 16 0 2.126998 -0.146772 -0.627070 18 1 0 0.179566 2.632154 0.535971 19 1 0 1.087470 -1.180420 1.648157 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1172072 0.6662904 0.5663529 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 336.2573819366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.002451 -0.001813 -0.012685 Ang= 1.50 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) = 0.158550953638E-01 A.U. after 17 cycles NFock= 16 Conv=0.92D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008374614 -0.012722437 0.001204588 2 6 -0.014244320 0.000412915 -0.012936484 3 6 -0.000915462 -0.008846900 0.011631486 4 6 0.003406569 0.017832087 0.006870118 5 6 -0.013886958 -0.005445656 -0.010466245 6 6 0.006678421 0.014149151 0.000880510 7 1 -0.000608198 -0.006299468 0.003125330 8 1 -0.000927981 0.001812664 0.000460558 9 1 0.002487297 0.000416946 0.000696602 10 6 -0.006882285 -0.002159524 -0.007138613 11 6 -0.005159616 0.000116293 0.002482860 12 1 0.003435796 -0.000598820 0.000781785 13 1 -0.000653453 -0.002047018 0.000227294 14 1 0.008743006 -0.005071923 -0.007527803 15 8 -0.011773270 0.007388582 0.004372438 16 8 0.004903426 -0.000552572 -0.008161729 17 16 0.009306329 -0.011916684 0.012890370 18 1 -0.001489917 0.003279926 0.002490638 19 1 0.009206001 0.010252437 -0.001883700 ------------------------------------------------------------------- Cartesian Forces: Max 0.017832087 RMS 0.007322657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020860359 RMS 0.005615988 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.48D-02 DEPred=-2.96D-02 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 6.21D-01 DXNew= 8.4853D-01 1.8639D+00 Trust test= 8.39D-01 RLast= 6.21D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00281 0.00877 0.01256 0.01521 0.01558 Eigenvalues --- 0.01890 0.02053 0.02074 0.02105 0.02108 Eigenvalues --- 0.02117 0.02120 0.02152 0.04004 0.04712 Eigenvalues --- 0.10432 0.11925 0.12238 0.15086 0.15780 Eigenvalues --- 0.15993 0.15998 0.16000 0.16066 0.18260 Eigenvalues --- 0.21992 0.22168 0.22649 0.24171 0.24510 Eigenvalues --- 0.25101 0.29796 0.32256 0.32683 0.32895 Eigenvalues --- 0.33053 0.34759 0.34897 0.34958 0.34996 Eigenvalues --- 0.35089 0.35658 0.41559 0.42029 0.43683 Eigenvalues --- 0.45590 0.45754 0.46830 0.891021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.55924682D-02 EMin= 2.80651810D-03 Quartic linear search produced a step of 0.15278. Iteration 1 RMS(Cart)= 0.16980999 RMS(Int)= 0.03339939 Iteration 2 RMS(Cart)= 0.05698845 RMS(Int)= 0.00687827 Iteration 3 RMS(Cart)= 0.00760009 RMS(Int)= 0.00353303 Iteration 4 RMS(Cart)= 0.00009905 RMS(Int)= 0.00353259 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.00353259 Iteration 1 RMS(Cart)= 0.00131777 RMS(Int)= 0.00018780 Iteration 2 RMS(Cart)= 0.00008550 RMS(Int)= 0.00019339 Iteration 3 RMS(Cart)= 0.00000553 RMS(Int)= 0.00019413 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00019418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57925 -0.00774 -0.00376 -0.03265 -0.03588 2.54338 R2 2.70743 0.00884 0.00550 0.04325 0.04948 2.75691 R3 2.06208 -0.00039 0.00008 -0.00077 -0.00069 2.06140 R4 2.74639 0.00651 0.00601 0.04054 0.04644 2.79283 R5 2.05964 -0.00022 0.00040 0.00129 0.00169 2.06132 R6 2.72527 0.00756 -0.00543 -0.01653 -0.02404 2.70122 R7 2.58786 -0.00036 -0.01155 -0.04978 -0.05918 2.52868 R8 2.74762 0.00441 0.00763 0.04346 0.05051 2.79814 R9 2.59418 -0.00023 0.00096 0.01397 0.01152 2.60570 R10 2.57939 -0.00684 -0.00239 -0.02408 -0.02625 2.55314 R11 2.06313 -0.00098 0.00035 -0.00108 -0.00073 2.06239 R12 2.05669 -0.00027 0.00012 -0.00009 0.00003 2.05672 R13 2.03615 0.00473 0.00060 0.01835 0.01895 2.05510 R14 4.57041 0.00084 0.00000 0.00000 0.00000 4.57041 R15 2.02023 0.00595 0.00133 0.02747 0.02879 2.04903 R16 2.03679 0.00233 0.00088 0.01345 0.01433 2.05112 R17 4.15740 -0.00513 0.00000 0.00000 0.00000 4.15740 R18 2.04322 0.00236 0.00143 0.01625 0.01768 2.06090 R19 2.71850 0.01664 -0.00516 0.03421 0.02906 2.74756 R20 2.72043 -0.00147 -0.00132 -0.00607 -0.00740 2.71304 A1 2.10693 0.00051 0.00009 -0.00002 0.00022 2.10715 A2 2.09443 0.00179 0.00078 0.01424 0.01493 2.10936 A3 2.08178 -0.00229 -0.00088 -0.01414 -0.01511 2.06668 A4 2.12850 -0.00139 -0.00122 -0.01249 -0.01417 2.11433 A5 2.08396 0.00343 0.00116 0.02293 0.02437 2.10834 A6 2.07023 -0.00203 -0.00001 -0.01057 -0.01046 2.05978 A7 2.04288 0.00169 0.00225 0.02147 0.02312 2.06601 A8 2.07046 0.00754 0.01270 0.08958 0.10388 2.17434 A9 2.16982 -0.00920 -0.01487 -0.11057 -0.12928 2.04054 A10 2.07719 -0.00401 -0.00118 -0.01826 -0.01752 2.05967 A11 2.15175 -0.00121 -0.01286 -0.06883 -0.09083 2.06092 A12 2.05400 0.00518 0.01401 0.08624 0.10641 2.16041 A13 2.11855 0.00116 -0.00051 0.00065 -0.00145 2.11710 A14 2.08199 -0.00414 -0.00064 -0.02330 -0.02319 2.05880 A15 2.08233 0.00296 0.00120 0.02242 0.02438 2.10671 A16 2.09096 0.00201 0.00043 0.00747 0.00769 2.09866 A17 2.08999 -0.00316 -0.00138 -0.02005 -0.02134 2.06866 A18 2.10221 0.00115 0.00095 0.01258 0.01363 2.11584 A19 2.09181 0.00235 0.00940 0.04474 0.04705 2.13886 A20 2.18697 -0.00119 0.00557 0.00046 -0.00104 2.18593 A21 1.92678 0.00074 0.00415 0.01138 0.00827 1.93504 A22 2.15475 0.00728 0.00432 0.05513 0.05222 2.20697 A23 1.75747 -0.00132 -0.00755 -0.02667 -0.04484 1.71264 A24 2.12243 -0.00612 0.00373 -0.02714 -0.02560 2.09683 A25 1.60233 -0.00943 -0.00995 -0.09598 -0.10206 1.50028 A26 1.98342 -0.00005 0.00058 -0.00160 -0.00570 1.97772 A27 1.53810 0.00578 -0.00932 0.00467 0.00392 1.54203 A28 1.89935 0.01859 0.01363 0.15786 0.15709 2.05644 A29 2.13247 0.00706 0.00998 0.06221 0.07219 2.20466 D1 0.02812 0.00131 0.00269 0.02598 0.03031 0.05842 D2 3.13564 0.00152 -0.00175 0.02127 0.02214 -3.12540 D3 -3.10376 0.00052 0.00405 0.01602 0.02001 -3.08375 D4 0.00377 0.00073 -0.00039 0.01131 0.01184 0.01561 D5 0.01836 -0.00074 0.00199 -0.00794 -0.00681 0.01155 D6 -3.12976 -0.00055 0.00022 -0.00780 -0.00888 -3.13863 D7 -3.13288 0.00006 0.00065 0.00210 0.00340 -3.12948 D8 0.00219 0.00025 -0.00113 0.00224 0.00133 0.00352 D9 -0.04451 -0.00034 -0.00618 -0.01892 -0.02586 -0.07036 D10 3.08998 0.00349 -0.00251 0.05227 0.05647 -3.13673 D11 3.13090 -0.00065 -0.00178 -0.01488 -0.01857 3.11232 D12 -0.01780 0.00318 0.00189 0.05631 0.06375 0.04595 D13 0.01657 -0.00109 0.00517 -0.00549 -0.00166 0.01491 D14 -3.10052 0.00101 0.01089 0.03537 0.04214 -3.05838 D15 -3.11747 -0.00524 0.00067 -0.08208 -0.07865 3.08706 D16 0.04863 -0.00314 0.00638 -0.04122 -0.03486 0.01377 D17 0.37852 -0.00679 0.00974 -0.13343 -0.12306 0.25546 D18 -2.30930 -0.01230 -0.03026 -0.29401 -0.32497 -2.63428 D19 -2.77074 -0.00260 0.01412 -0.05600 -0.04117 -2.81191 D20 0.82462 -0.00812 -0.02588 -0.21658 -0.24309 0.58154 D21 0.02818 0.00168 -0.00084 0.02350 0.02514 0.05331 D22 -3.14064 0.00092 0.00062 0.01395 0.01612 -3.12453 D23 -3.13655 -0.00039 -0.00605 -0.01716 -0.02424 3.12240 D24 -0.02219 -0.00115 -0.00459 -0.02672 -0.03326 -0.05545 D25 -0.66261 0.00477 0.03672 0.10638 0.14437 -0.51824 D26 1.07221 -0.00561 0.02060 -0.01434 -0.00266 1.06954 D27 2.72025 -0.00096 0.00572 -0.03204 -0.03058 2.68967 D28 2.50319 0.00697 0.04227 0.14808 0.19272 2.69591 D29 -2.04519 -0.00341 0.02615 0.02735 0.04570 -1.99949 D30 -0.39714 0.00123 0.01128 0.00965 0.01778 -0.37937 D31 -0.04627 -0.00082 -0.00287 -0.01722 -0.02170 -0.06797 D32 3.10189 -0.00099 -0.00109 -0.01725 -0.01944 3.08245 D33 3.12256 0.00005 -0.00429 -0.00697 -0.01170 3.11086 D34 -0.01247 -0.00013 -0.00251 -0.00699 -0.00944 -0.02190 D35 -1.08862 -0.01294 0.00875 -0.28919 -0.27907 -1.36769 D36 1.08542 -0.00802 0.00854 -0.26092 -0.24932 0.83610 D37 3.06817 -0.00775 0.00822 -0.26033 -0.25088 2.81729 D38 -1.36404 -0.02086 0.01861 -0.39310 -0.37448 -1.73852 Item Value Threshold Converged? Maximum Force 0.020860 0.000450 NO RMS Force 0.005653 0.000300 NO Maximum Displacement 0.927729 0.001800 NO RMS Displacement 0.212393 0.001200 NO Predicted change in Energy=-3.063539D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.238016 -0.837385 -0.038301 2 6 0 -2.044045 -1.405913 0.211986 3 6 0 -0.881284 -0.592008 0.623982 4 6 0 -1.028048 0.829205 0.667279 5 6 0 -2.346506 1.403216 0.314172 6 6 0 -3.400801 0.611229 0.019917 7 1 0 0.635420 -2.087943 0.594647 8 1 0 -4.106527 -1.447584 -0.289868 9 1 0 -1.917477 -2.487801 0.154075 10 6 0 0.335775 -1.083471 0.884362 11 6 0 0.086526 1.588385 0.954816 12 1 0 -2.453071 2.489231 0.331724 13 1 0 -4.382913 1.032585 -0.186159 14 1 0 0.929683 1.289041 1.569296 15 8 0 1.323792 0.987034 -0.762027 16 8 0 3.362652 -0.537964 -0.355656 17 16 0 1.988614 -0.304535 -0.700188 18 1 0 0.153493 2.618200 0.602168 19 1 0 1.049725 -0.652081 1.577097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345896 0.000000 3 C 2.460288 1.477902 0.000000 4 C 2.856453 2.497057 1.429427 0.000000 5 C 2.437072 2.827212 2.494750 1.480711 0.000000 6 C 1.458893 2.438553 2.856684 2.469119 1.351062 7 H 4.119226 2.791259 2.130509 3.358891 4.599863 8 H 1.090844 2.123070 3.459672 3.946762 3.404350 9 H 2.122430 1.090805 2.211004 3.472318 3.917871 10 C 3.699169 2.493912 1.338120 2.359124 3.701805 11 C 4.233583 3.749260 2.408365 1.378879 2.522768 12 H 3.437940 3.918391 3.471306 2.213363 1.091372 13 H 2.197597 3.402219 3.944241 3.467685 2.129472 14 H 4.947299 4.236522 2.776970 2.204040 3.510240 15 O 4.966123 4.244669 3.045776 2.756623 3.847401 16 O 6.615073 5.505263 4.355870 4.711029 6.067235 17 S 5.295252 4.278719 3.173701 3.500797 4.768501 18 H 4.884015 4.601619 3.372932 2.144943 2.794480 19 H 4.585693 3.464563 2.154259 2.709081 4.165767 6 7 8 9 10 6 C 0.000000 7 H 4.889471 0.000000 8 H 2.198346 4.866054 0.000000 9 H 3.438348 2.621311 2.463956 0.000000 10 C 4.193003 1.087513 4.609278 2.753653 0.000000 11 C 3.740364 3.734487 5.324288 4.612213 2.684382 12 H 2.126572 5.527967 4.314951 5.008919 4.565881 13 H 1.088371 5.960789 2.497675 4.311293 5.281072 14 H 4.648989 3.527116 6.025696 4.936973 2.539818 15 O 4.803586 3.430729 5.969812 4.839374 2.823786 16 O 6.870663 3.277698 7.524651 5.651677 3.316204 17 S 5.513889 2.586170 6.214955 4.555652 2.418558 18 H 4.123100 4.730760 5.956013 5.528196 3.716884 19 H 4.881388 1.788450 5.541238 3.768175 1.084299 11 12 13 14 15 11 C 0.000000 12 H 2.765741 0.000000 13 H 4.646141 2.472713 0.000000 14 H 1.085406 3.796718 5.600988 0.000000 15 O 2.200000 4.209226 5.735867 2.383610 0.000000 16 O 4.119673 6.592347 7.905007 3.600379 2.578315 17 S 3.152796 5.347760 6.530580 2.968396 1.453947 18 H 1.090580 2.623728 4.869765 1.817821 2.427206 19 H 2.516878 4.867071 5.954891 1.944846 2.869375 16 17 18 19 16 O 0.000000 17 S 1.435678 0.000000 18 H 4.601902 3.688656 0.000000 19 H 3.016321 2.487635 3.528238 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.975400 -1.045731 -0.405156 2 6 0 -1.792685 -1.529207 0.017776 3 6 0 -0.729870 -0.627326 0.508927 4 6 0 -0.952182 0.783209 0.443896 5 6 0 -2.246348 1.259060 -0.095738 6 6 0 -3.216759 0.392050 -0.459008 7 1 0 0.852948 -2.032650 0.751463 8 1 0 -3.775843 -1.718401 -0.716198 9 1 0 -1.605756 -2.603549 0.044270 10 6 0 0.470651 -1.032083 0.939610 11 6 0 0.080454 1.620605 0.809599 12 1 0 -2.408837 2.336342 -0.160179 13 1 0 -4.187255 0.743588 -0.804131 14 1 0 0.858303 1.406193 1.535605 15 8 0 1.542390 0.993613 -0.710147 16 8 0 3.592463 -0.385518 0.026674 17 16 0 2.259325 -0.251823 -0.489117 18 1 0 0.137025 2.630544 0.401940 19 1 0 1.074223 -0.521120 1.681446 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3061144 0.5936823 0.5221258 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 333.2733229475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998603 0.051363 0.001541 -0.012342 Ang= 6.06 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) = 0.146608088627E-01 A.U. after 18 cycles NFock= 17 Conv=0.35D-08 -V/T= 1.0004 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 -0.005484072 0.006724836 -0.000877301 2 6 0.013537422 -0.000589684 0.000622384 3 6 -0.025843702 -0.015256819 -0.004386898 4 6 -0.003681722 0.039899267 0.006190369 5 6 0.013526983 -0.000609431 0.000782061 6 6 0.001328012 -0.004213343 -0.000852033 7 1 -0.005944076 -0.004230995 0.007935838 8 1 -0.000775715 0.002148545 -0.000269947 9 1 0.002681915 0.001683082 0.001046878 10 6 0.034589080 -0.041063029 0.003881208 11 6 -0.019614964 0.012259057 -0.010097996 12 1 0.002909174 -0.001215972 0.000833050 13 1 -0.000085534 -0.001780766 -0.000311319 14 1 -0.002337722 -0.002442002 -0.006113070 15 8 0.006305570 -0.007972161 0.002082545 16 8 -0.012197573 -0.001583097 0.000768066 17 16 0.004428335 0.015388967 -0.008278544 18 1 -0.002194086 -0.000022859 0.006989647 19 1 -0.001147326 0.002876404 0.000055063 ------------------------------------------------------------------- Cartesian Forces: Max 0.041063029 RMS 0.011398476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052148800 RMS 0.011196903 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.19D-03 DEPred=-3.06D-02 R= 3.90D-02 Trust test= 3.90D-02 RLast= 8.51D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00460 0.01008 0.01284 0.01410 0.01577 Eigenvalues --- 0.01904 0.02076 0.02095 0.02107 0.02118 Eigenvalues --- 0.02119 0.02131 0.02695 0.04699 0.06381 Eigenvalues --- 0.11156 0.11936 0.13363 0.14940 0.15724 Eigenvalues --- 0.15989 0.16000 0.16004 0.16038 0.18754 Eigenvalues --- 0.21950 0.21984 0.22588 0.24428 0.24809 Eigenvalues --- 0.26335 0.29756 0.32075 0.32655 0.32875 Eigenvalues --- 0.32993 0.34825 0.34897 0.34936 0.34995 Eigenvalues --- 0.35034 0.38438 0.40825 0.41625 0.43735 Eigenvalues --- 0.45727 0.46094 0.54108 0.893441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.41558843D-02 EMin= 4.60376018D-03 Quartic linear search produced a step of -0.50556. Iteration 1 RMS(Cart)= 0.13505443 RMS(Int)= 0.01320073 Iteration 2 RMS(Cart)= 0.03218382 RMS(Int)= 0.00118385 Iteration 3 RMS(Cart)= 0.00062231 RMS(Int)= 0.00105461 Iteration 4 RMS(Cart)= 0.00000177 RMS(Int)= 0.00105461 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105461 Iteration 1 RMS(Cart)= 0.00029225 RMS(Int)= 0.00004332 Iteration 2 RMS(Cart)= 0.00001794 RMS(Int)= 0.00004455 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00004470 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00004471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54338 0.00718 0.01814 -0.01453 0.00375 2.54712 R2 2.75691 -0.00567 -0.02502 0.01827 -0.00651 2.75040 R3 2.06140 -0.00052 0.00035 -0.00149 -0.00115 2.06025 R4 2.79283 -0.01026 -0.02348 0.01358 -0.01000 2.78283 R5 2.06132 -0.00141 -0.00085 -0.00180 -0.00266 2.05867 R6 2.70122 0.05215 0.01215 0.06414 0.07561 2.77684 R7 2.52868 0.04603 0.02992 0.04178 0.07191 2.60059 R8 2.79814 -0.01673 -0.02554 0.00431 -0.02135 2.77679 R9 2.60570 -0.02009 -0.00583 -0.03132 -0.03783 2.56787 R10 2.55314 -0.00063 0.01327 -0.01924 -0.00585 2.54729 R11 2.06239 -0.00148 0.00037 -0.00385 -0.00348 2.05892 R12 2.05672 -0.00055 -0.00002 -0.00124 -0.00126 2.05546 R13 2.05510 0.00016 -0.00958 0.01265 0.00307 2.05818 R14 4.57041 0.00833 0.00000 0.00000 0.00000 4.57041 R15 2.04903 0.00042 -0.01456 0.01648 0.00192 2.05095 R16 2.05112 -0.00460 -0.00724 0.00019 -0.00705 2.04407 R17 4.15740 -0.00491 0.00000 0.00000 0.00000 4.15740 R18 2.06090 -0.00242 -0.00894 0.00361 -0.00533 2.05556 R19 2.74756 -0.01612 -0.01469 0.00599 -0.00844 2.73912 R20 2.71304 -0.01123 0.00374 -0.00968 -0.00595 2.70709 A1 2.10715 0.00343 -0.00011 0.00379 0.00379 2.11094 A2 2.10936 0.00058 -0.00755 0.01470 0.00711 2.11647 A3 2.06668 -0.00401 0.00764 -0.01850 -0.01091 2.05577 A4 2.11433 0.00359 0.00716 0.00250 0.00941 2.12374 A5 2.10834 0.00126 -0.01232 0.02057 0.00837 2.11670 A6 2.05978 -0.00486 0.00529 -0.02302 -0.01759 2.04219 A7 2.06601 -0.01238 -0.01169 -0.00950 -0.02084 2.04516 A8 2.17434 -0.02649 -0.05252 -0.01217 -0.06325 2.11109 A9 2.04054 0.03904 0.06536 0.01917 0.08410 2.12464 A10 2.05967 0.00079 0.00886 -0.01030 -0.00117 2.05850 A11 2.06092 0.01841 0.04592 0.01006 0.05413 2.11505 A12 2.16041 -0.01920 -0.05380 -0.00275 -0.05481 2.10560 A13 2.11710 0.00208 0.00073 0.00607 0.00649 2.12359 A14 2.05880 -0.00402 0.01172 -0.02885 -0.01694 2.04186 A15 2.10671 0.00198 -0.01233 0.02268 0.01051 2.11721 A16 2.09866 0.00260 -0.00389 0.00646 0.00267 2.10132 A17 2.06866 -0.00306 0.01079 -0.01933 -0.00859 2.06007 A18 2.11584 0.00046 -0.00689 0.01289 0.00594 2.12179 A19 2.13886 -0.00254 -0.02378 0.00265 -0.02047 2.11839 A20 2.18593 -0.00256 0.00053 -0.01208 -0.01090 2.17503 A21 1.93504 0.00338 -0.00418 0.00534 0.00186 1.93690 A22 2.20697 -0.00935 -0.02640 0.00798 -0.01637 2.19060 A23 1.71264 -0.01370 0.02267 -0.05153 -0.03277 1.67987 A24 2.09683 0.00903 0.01294 -0.00123 0.01382 2.11064 A25 1.50028 0.00759 0.05160 -0.07372 -0.02380 1.47648 A26 1.97772 0.00046 0.00288 -0.00145 0.00330 1.98102 A27 1.54203 0.00490 -0.00198 0.04672 0.04728 1.58931 A28 2.05644 -0.01236 -0.07942 0.03547 -0.04755 2.00889 A29 2.20466 0.00846 -0.03649 0.05331 0.01682 2.22148 D1 0.05842 -0.00094 -0.01532 0.01563 -0.00035 0.05807 D2 -3.12540 -0.00143 -0.01119 0.01679 0.00511 -3.12029 D3 -3.08375 -0.00019 -0.01012 0.00581 -0.00460 -3.08835 D4 0.01561 -0.00068 -0.00599 0.00697 0.00086 0.01647 D5 0.01155 0.00040 0.00344 -0.01065 -0.00731 0.00424 D6 -3.13863 0.00059 0.00449 -0.00830 -0.00352 3.14103 D7 -3.12948 -0.00034 -0.00172 -0.00107 -0.00320 -3.13268 D8 0.00352 -0.00015 -0.00067 0.00128 0.00058 0.00410 D9 -0.07036 0.00094 0.01307 -0.00135 0.01255 -0.05781 D10 -3.13673 -0.00354 -0.02855 0.03876 0.00876 -3.12797 D11 3.11232 0.00128 0.00939 -0.00348 0.00673 3.11905 D12 0.04595 -0.00320 -0.03223 0.03662 0.00294 0.04889 D13 0.01491 0.00064 0.00084 -0.01599 -0.01557 -0.00066 D14 -3.05838 0.00142 -0.02130 0.03078 0.01203 -3.04634 D15 3.08706 0.00212 0.03976 -0.05427 -0.01815 3.06891 D16 0.01377 0.00290 0.01762 -0.00750 0.00945 0.02322 D17 0.25546 -0.00810 0.06221 -0.25363 -0.19212 0.06334 D18 -2.63428 0.00060 0.16429 -0.23271 -0.06893 -2.70320 D19 -2.81191 -0.01054 0.02082 -0.21295 -0.19162 -3.00353 D20 0.58154 -0.00185 0.12290 -0.19203 -0.06843 0.51311 D21 0.05331 -0.00172 -0.01271 0.02075 0.00790 0.06121 D22 -3.12453 -0.00057 -0.00815 0.01813 0.00968 -3.11485 D23 3.12240 -0.00091 0.01225 -0.02839 -0.01496 3.10744 D24 -0.05545 0.00025 0.01682 -0.03101 -0.01317 -0.06862 D25 -0.51824 0.00733 -0.07299 0.17565 0.10174 -0.41650 D26 1.06954 0.00523 0.00135 0.04633 0.04650 1.11605 D27 2.68967 0.00445 0.01546 0.07041 0.08461 2.77428 D28 2.69591 0.00720 -0.09743 0.22561 0.12766 2.82358 D29 -1.99949 0.00509 -0.02310 0.09629 0.07243 -1.92706 D30 -0.37937 0.00431 -0.00899 0.12037 0.11054 -0.26883 D31 -0.06797 0.00107 0.01097 -0.00816 0.00339 -0.06458 D32 3.08245 0.00089 0.00983 -0.01041 -0.00046 3.08199 D33 3.11086 0.00000 0.00591 -0.00439 0.00210 3.11296 D34 -0.02190 -0.00017 0.00477 -0.00665 -0.00175 -0.02365 D35 -1.36769 0.01499 0.14109 0.11549 0.25760 -1.11009 D36 0.83610 0.00626 0.12605 0.11343 0.23917 1.07526 D37 2.81729 0.00581 0.12684 0.11237 0.23910 3.05639 D38 -1.73852 0.00874 0.18932 -0.19955 -0.01022 -1.74875 Item Value Threshold Converged? Maximum Force 0.051952 0.000450 NO RMS Force 0.011276 0.000300 NO Maximum Displacement 0.685084 0.001800 NO RMS Displacement 0.155999 0.001200 NO Predicted change in Energy=-1.738496D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.148915 -0.838121 -0.077347 2 6 0 -1.962389 -1.405183 0.218239 3 6 0 -0.811521 -0.602484 0.665183 4 6 0 -0.985538 0.856064 0.705273 5 6 0 -2.286145 1.405772 0.298559 6 6 0 -3.319346 0.606683 -0.034548 7 1 0 0.556352 -2.261715 0.794167 8 1 0 -4.010461 -1.443364 -0.360254 9 1 0 -1.823421 -2.484554 0.168887 10 6 0 0.397894 -1.195174 0.947814 11 6 0 0.053773 1.680840 0.998651 12 1 0 -2.389871 2.490299 0.309641 13 1 0 -4.297104 1.013658 -0.282461 14 1 0 0.936195 1.404449 1.559861 15 8 0 1.268671 1.171216 -0.763253 16 8 0 3.000121 -0.723183 -0.476952 17 16 0 1.710313 -0.207841 -0.827616 18 1 0 0.035203 2.728843 0.707857 19 1 0 1.143183 -0.784759 1.621619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347878 0.000000 3 C 2.463795 1.472610 0.000000 4 C 2.857089 2.510911 1.469439 0.000000 5 C 2.433256 2.830678 2.518337 1.469412 0.000000 6 C 1.455450 2.439844 2.870696 2.460932 1.347965 7 H 4.063885 2.722020 2.154243 3.479349 4.666463 8 H 1.090237 2.128547 3.462920 3.946248 3.394831 9 H 2.127982 1.089399 2.193727 3.485611 3.919894 10 C 3.709217 2.479378 1.376170 2.486018 3.793483 11 C 4.214279 3.767956 2.464448 1.358858 2.457846 12 H 3.435737 3.919933 3.490402 2.190753 1.089532 13 H 2.188492 3.398881 3.957175 3.459324 2.129624 14 H 4.939402 4.253912 2.807622 2.173501 3.460398 15 O 4.901323 4.247459 3.084419 2.708754 3.717415 16 O 6.163079 5.057165 3.980912 4.447152 5.751389 17 S 4.957041 4.002022 2.956998 3.278606 4.454626 18 H 4.845450 4.617388 3.437514 2.132891 2.703090 19 H 4.616432 3.463954 2.183773 2.839620 4.278926 6 7 8 9 10 6 C 0.000000 7 H 4.892393 0.000000 8 H 2.187788 4.781021 0.000000 9 H 3.440193 2.470617 2.479357 0.000000 10 C 4.246127 1.089140 4.605022 2.683927 0.000000 11 C 3.687716 3.979716 5.303327 4.643584 2.896974 12 H 2.128474 5.612186 4.306829 5.008976 4.664933 13 H 1.087704 5.953422 2.474909 4.308168 5.332497 14 H 4.613914 3.764483 6.022150 4.967357 2.724410 15 O 4.679702 3.836401 5.904885 4.877968 3.047261 16 O 6.473016 3.155129 7.048443 5.175528 3.004051 17 S 5.156537 2.860106 5.871303 4.320152 2.418558 18 H 4.038283 5.018438 5.908940 5.560979 3.948042 19 H 4.959150 1.791772 5.560722 3.714899 1.085316 11 12 13 14 15 11 C 0.000000 12 H 2.664836 0.000000 13 H 4.584377 2.483665 0.000000 14 H 1.081674 3.715486 5.561861 0.000000 15 O 2.200000 4.034354 5.588725 2.358346 0.000000 16 O 4.078934 6.324335 7.503596 3.596556 2.582370 17 S 3.105880 5.038335 6.154536 2.983083 1.449479 18 H 1.087758 2.469101 4.763557 1.814310 2.472208 19 H 2.766601 4.992971 6.037926 2.199839 3.086940 16 17 18 19 16 O 0.000000 17 S 1.432532 0.000000 18 H 4.702234 3.713191 0.000000 19 H 2.802857 2.579384 3.795785 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.815227 -1.067541 -0.467207 2 6 0 -1.649537 -1.547982 0.009364 3 6 0 -0.617747 -0.658918 0.569324 4 6 0 -0.878426 0.786375 0.520087 5 6 0 -2.140852 1.238268 -0.080951 6 6 0 -3.071944 0.364369 -0.512665 7 1 0 0.812193 -2.223457 0.954357 8 1 0 -3.594409 -1.735517 -0.835039 9 1 0 -1.443872 -2.617635 0.027673 10 6 0 0.573802 -1.163966 1.037278 11 6 0 0.062647 1.684809 0.912126 12 1 0 -2.306751 2.313853 -0.132677 13 1 0 -4.028505 0.699963 -0.906959 14 1 0 0.874878 1.485066 1.597984 15 8 0 1.532852 1.187415 -0.647071 16 8 0 3.314410 -0.583121 -0.047163 17 16 0 2.057001 -0.162757 -0.589720 18 1 0 0.024096 2.718139 0.574548 19 1 0 1.195956 -0.683133 1.785365 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0440483 0.6615119 0.5697121 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 335.0384041172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 -0.017996 -0.004431 -0.002287 Ang= -2.14 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) = -0.146254798904E-02 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0000 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 -0.003516320 0.003983738 -0.001049805 2 6 0.009900942 0.001349024 0.001614927 3 6 0.007749936 -0.005526479 0.005424635 4 6 -0.003485494 -0.004076211 -0.000304458 5 6 0.006736875 -0.000418417 0.001510144 6 6 -0.002383850 -0.004356579 -0.001282356 7 1 -0.000959017 0.003274099 0.000755927 8 1 -0.000499085 0.000801725 -0.000319556 9 1 0.000798014 0.000229613 0.000520863 10 6 -0.013290349 0.000335836 -0.001399832 11 6 -0.000674057 0.006397787 -0.003417919 12 1 0.000739336 0.000528933 0.000221317 13 1 -0.000436516 -0.000784125 -0.000635307 14 1 0.000286287 -0.001410944 -0.003133099 15 8 0.000979930 -0.007881989 0.002746861 16 8 -0.005313168 0.000783663 -0.001002174 17 16 0.005291583 0.003854435 -0.001920576 18 1 -0.000739528 0.000710928 0.005374735 19 1 -0.001185520 0.002204964 -0.003704326 ------------------------------------------------------------------- Cartesian Forces: Max 0.013290349 RMS 0.003773631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016904450 RMS 0.002810243 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.61D-02 DEPred=-1.74D-02 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 5.99D-01 DXNew= 7.1352D-01 1.7959D+00 Trust test= 9.27D-01 RLast= 5.99D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00457 0.01027 0.01342 0.01547 0.01623 Eigenvalues --- 0.01911 0.02077 0.02093 0.02107 0.02118 Eigenvalues --- 0.02119 0.02130 0.02695 0.04674 0.05810 Eigenvalues --- 0.11421 0.11891 0.12721 0.14927 0.15653 Eigenvalues --- 0.15991 0.15996 0.16000 0.16035 0.18523 Eigenvalues --- 0.21776 0.21982 0.22586 0.24343 0.24632 Eigenvalues --- 0.25068 0.30075 0.32123 0.32665 0.32877 Eigenvalues --- 0.33016 0.34810 0.34897 0.34917 0.34996 Eigenvalues --- 0.35013 0.38821 0.41631 0.42701 0.43666 Eigenvalues --- 0.45730 0.46082 0.58205 0.889321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.92010960D-03 EMin= 4.57328057D-03 Quartic linear search produced a step of 0.04356. Iteration 1 RMS(Cart)= 0.11112011 RMS(Int)= 0.00654457 Iteration 2 RMS(Cart)= 0.00785799 RMS(Int)= 0.00083191 Iteration 3 RMS(Cart)= 0.00004456 RMS(Int)= 0.00083087 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00083087 Iteration 1 RMS(Cart)= 0.00034961 RMS(Int)= 0.00005362 Iteration 2 RMS(Cart)= 0.00002321 RMS(Int)= 0.00005526 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00005548 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54712 0.00445 0.00016 0.00379 0.00405 2.55117 R2 2.75040 -0.00296 -0.00028 0.00148 0.00131 2.75171 R3 2.06025 0.00003 -0.00005 -0.00013 -0.00018 2.06007 R4 2.78283 -0.00744 -0.00044 -0.01041 -0.01085 2.77198 R5 2.05867 -0.00015 -0.00012 -0.00052 -0.00064 2.05803 R6 2.77684 -0.00394 0.00329 -0.00409 -0.00141 2.77543 R7 2.60059 -0.01690 0.00313 -0.05344 -0.05013 2.55046 R8 2.77679 -0.00470 -0.00093 -0.00508 -0.00612 2.77067 R9 2.56787 0.00088 -0.00165 -0.00421 -0.00652 2.56135 R10 2.54729 0.00406 -0.00025 0.00351 0.00327 2.55056 R11 2.05892 0.00046 -0.00015 0.00066 0.00051 2.05943 R12 2.05546 0.00024 -0.00005 0.00049 0.00043 2.05590 R13 2.05818 -0.00345 0.00013 -0.00771 -0.00758 2.05060 R14 4.57041 0.00038 0.00000 0.00000 0.00000 4.57041 R15 2.05095 -0.00228 0.00008 -0.00372 -0.00363 2.04732 R16 2.04407 -0.00103 -0.00031 -0.00244 -0.00275 2.04132 R17 4.15740 0.00112 0.00000 0.00000 0.00000 4.15740 R18 2.05556 -0.00074 -0.00023 -0.00131 -0.00154 2.05402 R19 2.73912 -0.00422 -0.00037 -0.01001 -0.01012 2.72899 R20 2.70709 -0.00531 -0.00026 -0.00783 -0.00809 2.69900 A1 2.11094 -0.00072 0.00017 -0.00062 -0.00045 2.11049 A2 2.11647 0.00136 0.00031 0.00972 0.01001 2.12647 A3 2.05577 -0.00064 -0.00048 -0.00914 -0.00964 2.04613 A4 2.12374 -0.00055 0.00041 -0.00302 -0.00271 2.12103 A5 2.11670 0.00125 0.00036 0.01223 0.01257 2.12927 A6 2.04219 -0.00069 -0.00077 -0.00860 -0.00941 2.03278 A7 2.04516 0.00201 -0.00091 0.00676 0.00576 2.05092 A8 2.11109 -0.00098 -0.00276 0.00327 0.00067 2.11176 A9 2.12464 -0.00108 0.00366 -0.01338 -0.01105 2.11359 A10 2.05850 0.00091 -0.00005 -0.00092 -0.00055 2.05795 A11 2.11505 -0.00273 0.00236 -0.01340 -0.01289 2.10215 A12 2.10560 0.00181 -0.00239 0.01356 0.01250 2.11810 A13 2.12359 -0.00062 0.00028 -0.00069 -0.00074 2.12285 A14 2.04186 -0.00052 -0.00074 -0.01005 -0.01069 2.03117 A15 2.11721 0.00116 0.00046 0.01125 0.01181 2.12902 A16 2.10132 -0.00098 0.00012 -0.00028 -0.00022 2.10110 A17 2.06007 -0.00051 -0.00037 -0.00939 -0.00974 2.05033 A18 2.12179 0.00149 0.00026 0.00966 0.00995 2.13174 A19 2.11839 0.00087 -0.00089 0.01178 0.01039 2.12878 A20 2.17503 -0.00205 -0.00047 -0.00868 -0.00965 2.16539 A21 1.93690 0.00168 0.00008 0.01499 0.01455 1.95145 A22 2.19060 -0.00296 -0.00071 -0.01510 -0.01637 2.17424 A23 1.67987 -0.00250 -0.00143 -0.01483 -0.01986 1.66001 A24 2.11064 0.00337 0.00060 0.02059 0.02142 2.13207 A25 1.47648 -0.00080 -0.00104 -0.03718 -0.03866 1.43782 A26 1.98102 -0.00043 0.00014 -0.00553 -0.00504 1.97597 A27 1.58931 0.00386 0.00206 0.05490 0.05941 1.64871 A28 2.00889 0.00677 -0.00207 0.03991 0.03348 2.04236 A29 2.22148 0.00305 0.00073 0.02469 0.02542 2.24690 D1 0.05807 -0.00032 -0.00002 -0.00717 -0.00694 0.05113 D2 -3.12029 -0.00003 0.00022 0.01322 0.01400 -3.10629 D3 -3.08835 -0.00036 -0.00020 -0.01669 -0.01700 -3.10535 D4 0.01647 -0.00007 0.00004 0.00369 0.00394 0.02041 D5 0.00424 0.00000 -0.00032 -0.00716 -0.00761 -0.00337 D6 3.14103 -0.00011 -0.00015 -0.00894 -0.00930 3.13173 D7 -3.13268 0.00003 -0.00014 0.00199 0.00194 -3.13074 D8 0.00410 -0.00008 0.00003 0.00021 0.00026 0.00436 D9 -0.05781 0.00010 0.00055 0.01083 0.01142 -0.04639 D10 -3.12797 0.00090 0.00038 0.06350 0.06474 -3.06323 D11 3.11905 -0.00022 0.00029 -0.00915 -0.00886 3.11020 D12 0.04889 0.00058 0.00013 0.04353 0.04446 0.09336 D13 -0.00066 0.00028 -0.00068 -0.00139 -0.00246 -0.00312 D14 -3.04634 0.00029 0.00052 0.00691 0.00731 -3.03903 D15 3.06891 -0.00052 -0.00079 -0.05377 -0.05533 3.01358 D16 0.02322 -0.00051 0.00041 -0.04547 -0.04555 -0.02233 D17 0.06334 -0.00095 -0.00837 -0.15348 -0.16193 -0.09859 D18 -2.70320 -0.00301 -0.00300 -0.21863 -0.22183 -2.92504 D19 -3.00353 -0.00024 -0.00835 -0.09925 -0.10740 -3.11093 D20 0.51311 -0.00229 -0.00298 -0.16440 -0.16731 0.34580 D21 0.06121 -0.00054 0.00034 -0.01232 -0.01150 0.04971 D22 -3.11485 0.00009 0.00042 0.00427 0.00487 -3.10998 D23 3.10744 -0.00081 -0.00065 -0.02212 -0.02284 3.08460 D24 -0.06862 -0.00018 -0.00057 -0.00553 -0.00647 -0.07509 D25 -0.41650 0.00231 0.00443 0.08848 0.09253 -0.32397 D26 1.11605 -0.00069 0.00203 0.03093 0.03060 1.14664 D27 2.77428 0.00287 0.00369 0.08982 0.09226 2.86654 D28 2.82358 0.00237 0.00556 0.09785 0.10343 2.92700 D29 -1.92706 -0.00063 0.00316 0.04030 0.04149 -1.88557 D30 -0.26883 0.00294 0.00482 0.09919 0.10316 -0.16567 D31 -0.06458 0.00049 0.00015 0.01688 0.01681 -0.04777 D32 3.08199 0.00061 -0.00002 0.01878 0.01863 3.10063 D33 3.11296 -0.00013 0.00009 0.00001 -0.00003 3.11293 D34 -0.02365 -0.00001 -0.00008 0.00191 0.00180 -0.02186 D35 -1.11009 0.00361 0.01122 0.12339 0.13427 -0.97582 D36 1.07526 0.00068 0.01042 0.10625 0.11755 1.19281 D37 3.05639 -0.00011 0.01042 0.09625 0.10618 -3.12062 D38 -1.74875 0.00131 -0.00045 -0.09252 -0.09296 -1.84171 Item Value Threshold Converged? Maximum Force 0.016907 0.000450 NO RMS Force 0.002840 0.000300 NO Maximum Displacement 0.435481 0.001800 NO RMS Displacement 0.113263 0.001200 NO Predicted change in Energy=-2.978990D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.099094 -0.849678 -0.114696 2 6 0 -1.922573 -1.406807 0.243029 3 6 0 -0.803569 -0.591354 0.727355 4 6 0 -0.987420 0.865548 0.753741 5 6 0 -2.270696 1.403857 0.292116 6 6 0 -3.280412 0.594959 -0.092383 7 1 0 0.554855 -2.220221 0.954074 8 1 0 -3.944933 -1.453619 -0.443670 9 1 0 -1.757292 -2.482473 0.202050 10 6 0 0.396225 -1.147601 0.996844 11 6 0 0.044976 1.682334 1.076457 12 1 0 -2.369120 2.489205 0.293555 13 1 0 -4.248434 0.984157 -0.400700 14 1 0 0.937776 1.365921 1.595749 15 8 0 1.250972 1.182957 -0.694473 16 8 0 2.792130 -0.898244 -0.707398 17 16 0 1.555612 -0.212340 -0.908550 18 1 0 0.025920 2.748895 0.867832 19 1 0 1.192071 -0.644051 1.532388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350022 0.000000 3 C 2.458702 1.466869 0.000000 4 C 2.855757 2.509767 1.468694 0.000000 5 C 2.435191 2.832565 2.514510 1.466176 0.000000 6 C 1.456142 2.441985 2.866018 2.459055 1.349696 7 H 4.046232 2.702754 2.133054 3.455534 4.642829 8 H 1.090144 2.136279 3.461643 3.944517 3.392583 9 H 2.137002 1.089062 2.182169 3.479412 3.921129 10 C 3.679882 2.451989 1.349644 2.454861 3.757532 11 C 4.208931 3.756147 2.451848 1.355406 2.460707 12 H 3.442045 3.921845 3.482669 2.181084 1.089803 13 H 2.183055 3.397163 3.952447 3.461360 2.137191 14 H 4.912313 4.207074 2.759949 2.160030 3.463407 15 O 4.836405 4.202044 3.064459 2.684860 3.663919 16 O 5.921163 4.836360 3.883523 4.419376 5.650744 17 S 4.764735 3.853656 2.895785 3.223673 4.323694 18 H 4.866292 4.632155 3.444568 2.141698 2.723054 19 H 4.601007 3.456191 2.152542 2.763216 4.209865 6 7 8 9 10 6 C 0.000000 7 H 4.871302 0.000000 8 H 2.182124 4.773831 0.000000 9 H 3.446327 2.445473 2.502253 0.000000 10 C 4.211958 1.085129 4.584145 2.655413 0.000000 11 C 3.688736 3.937624 5.297581 4.621512 2.852761 12 H 2.137187 5.582527 4.309588 5.010019 4.622565 13 H 1.087934 5.930854 2.456972 4.311220 5.298148 14 H 4.608392 3.663167 5.995822 4.900605 2.640030 15 O 4.608871 3.844985 5.831969 4.825845 3.003772 16 O 6.283603 3.084399 6.765059 4.902461 2.950760 17 S 4.970411 2.915900 5.657994 4.166806 2.418558 18 H 4.061192 4.997931 5.928646 5.566895 3.916178 19 H 4.917127 1.795774 5.563185 3.721336 1.083394 11 12 13 14 15 11 C 0.000000 12 H 2.663050 0.000000 13 H 4.593779 2.505789 0.000000 14 H 1.080219 3.727337 5.570307 0.000000 15 O 2.200000 3.973355 5.510833 2.318769 0.000000 16 O 4.169937 6.254216 7.294315 3.724186 2.589736 17 S 3.132422 4.913952 5.947812 3.023929 1.444122 18 H 1.086941 2.476581 4.795162 1.809409 2.528578 19 H 2.633585 4.902457 5.998916 2.026985 2.881031 16 17 18 19 16 O 0.000000 17 S 1.428251 0.000000 18 H 4.840959 3.776824 0.000000 19 H 2.764317 2.505338 3.648784 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.695672 -1.142682 -0.470812 2 6 0 -1.550851 -1.559205 0.110955 3 6 0 -0.586426 -0.608096 0.673966 4 6 0 -0.881938 0.823291 0.529522 5 6 0 -2.114206 1.202669 -0.168518 6 6 0 -2.987123 0.276415 -0.617683 7 1 0 0.839190 -2.082928 1.259126 8 1 0 -3.431418 -1.846089 -0.861081 9 1 0 -1.300214 -2.615215 0.200844 10 6 0 0.595053 -1.029191 1.172289 11 6 0 0.022384 1.754134 0.920495 12 1 0 -2.293549 2.270918 -0.288316 13 1 0 -3.921633 0.549265 -1.103320 14 1 0 0.844293 1.564769 1.595387 15 8 0 1.524950 1.215728 -0.593577 16 8 0 3.202274 -0.711993 -0.172617 17 16 0 1.964117 -0.159706 -0.621891 18 1 0 -0.044506 2.792929 0.607653 19 1 0 1.256846 -0.412247 1.768236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9456875 0.6947047 0.5981481 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 336.8007041888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999761 0.021351 -0.000683 -0.004713 Ang= 2.51 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) = -0.341943409023E-02 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9999 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 -0.000838614 0.002039725 -0.000909261 2 6 0.000363274 0.000133640 0.001819827 3 6 -0.010687748 0.004429820 -0.003668076 4 6 -0.004166609 -0.000506779 -0.001155731 5 6 0.002672426 -0.000095333 0.001294300 6 6 -0.000628893 -0.002422398 -0.000147782 7 1 0.001581052 0.000834007 -0.001411832 8 1 0.000244709 -0.000056669 -0.000118934 9 1 -0.000943695 -0.000248461 0.000450222 10 6 0.007610855 -0.010096602 0.006570752 11 6 -0.001658863 0.008892293 -0.000156246 12 1 -0.000688380 0.000252424 -0.000069460 13 1 0.000218848 0.000151886 -0.000239273 14 1 0.001479863 -0.000347300 -0.000798588 15 8 0.001546358 -0.005492931 -0.001123192 16 8 -0.002371970 0.000935500 -0.001100759 17 16 0.006564655 0.002771184 -0.004759296 18 1 -0.000782749 -0.000633437 0.003158889 19 1 0.000485482 -0.000540568 0.002364440 ------------------------------------------------------------------- Cartesian Forces: Max 0.010687748 RMS 0.003291475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014836035 RMS 0.002185434 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.96D-03 DEPred=-2.98D-03 R= 6.57D-01 TightC=F SS= 1.41D+00 RLast= 4.84D-01 DXNew= 1.2000D+00 1.4516D+00 Trust test= 6.57D-01 RLast= 4.84D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.01249 0.01441 0.01485 0.01760 Eigenvalues --- 0.01927 0.02058 0.02088 0.02105 0.02118 Eigenvalues --- 0.02123 0.02128 0.02757 0.04235 0.05513 Eigenvalues --- 0.10649 0.11901 0.13168 0.14850 0.15799 Eigenvalues --- 0.15986 0.15999 0.16000 0.16129 0.19111 Eigenvalues --- 0.21474 0.21988 0.22642 0.24021 0.24391 Eigenvalues --- 0.24924 0.30955 0.31983 0.32611 0.32876 Eigenvalues --- 0.32951 0.34773 0.34886 0.34897 0.34994 Eigenvalues --- 0.35021 0.38908 0.41656 0.42354 0.44315 Eigenvalues --- 0.45772 0.46093 0.64842 0.884351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.58141985D-03 EMin= 4.60980638D-03 Quartic linear search produced a step of -0.17599. Iteration 1 RMS(Cart)= 0.04203068 RMS(Int)= 0.00107374 Iteration 2 RMS(Cart)= 0.00117960 RMS(Int)= 0.00010131 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00010130 Iteration 1 RMS(Cart)= 0.00003356 RMS(Int)= 0.00000509 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000524 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55117 0.00053 -0.00071 0.00499 0.00425 2.55542 R2 2.75171 -0.00211 -0.00023 -0.00581 -0.00605 2.74566 R3 2.06007 -0.00012 0.00003 -0.00046 -0.00042 2.05965 R4 2.77198 0.00041 0.00191 -0.00837 -0.00648 2.76550 R5 2.05803 0.00009 0.00011 -0.00034 -0.00022 2.05780 R6 2.77543 0.00327 0.00025 0.00602 0.00632 2.78175 R7 2.55046 0.01484 0.00882 0.01434 0.02315 2.57360 R8 2.77067 -0.00142 0.00108 -0.00994 -0.00884 2.76183 R9 2.56135 0.00360 0.00115 0.00785 0.00906 2.57040 R10 2.55056 0.00070 -0.00058 0.00432 0.00376 2.55432 R11 2.05943 0.00031 -0.00009 0.00079 0.00070 2.06013 R12 2.05590 -0.00007 -0.00008 0.00002 -0.00005 2.05584 R13 2.05060 -0.00054 0.00133 -0.00496 -0.00362 2.04697 R14 4.57041 0.00631 0.00000 0.00000 0.00000 4.57041 R15 2.04732 0.00127 0.00064 0.00205 0.00269 2.05001 R16 2.04132 0.00094 0.00048 0.00129 0.00178 2.04310 R17 4.15740 0.00407 0.00000 0.00000 0.00000 4.15740 R18 2.05402 -0.00121 0.00027 -0.00356 -0.00329 2.05073 R19 2.72899 -0.00085 0.00178 0.00043 0.00219 2.73119 R20 2.69900 -0.00266 0.00142 -0.00565 -0.00423 2.69478 A1 2.11049 0.00022 0.00008 -0.00008 -0.00007 2.11043 A2 2.12647 -0.00028 -0.00176 0.00432 0.00259 2.12907 A3 2.04613 0.00007 0.00170 -0.00423 -0.00250 2.04363 A4 2.12103 0.00056 0.00048 0.00067 0.00107 2.12210 A5 2.12927 -0.00106 -0.00221 0.00177 -0.00041 2.12887 A6 2.03278 0.00050 0.00166 -0.00226 -0.00057 2.03221 A7 2.05092 -0.00134 -0.00101 -0.00012 -0.00116 2.04975 A8 2.11176 -0.00057 -0.00012 -0.00486 -0.00493 2.10683 A9 2.11359 0.00192 0.00194 0.00306 0.00518 2.11877 A10 2.05795 -0.00002 0.00010 0.00047 0.00047 2.05842 A11 2.10215 0.00153 0.00227 0.00089 0.00330 2.10545 A12 2.11810 -0.00155 -0.00220 -0.00301 -0.00535 2.11274 A13 2.12285 0.00042 0.00013 0.00096 0.00107 2.12392 A14 2.03117 0.00046 0.00188 -0.00304 -0.00119 2.02998 A15 2.12902 -0.00087 -0.00208 0.00238 0.00027 2.12929 A16 2.10110 0.00020 0.00004 -0.00017 -0.00015 2.10095 A17 2.05033 0.00008 0.00171 -0.00407 -0.00234 2.04799 A18 2.13174 -0.00028 -0.00175 0.00422 0.00248 2.13421 A19 2.12878 0.00142 -0.00183 0.01427 0.01229 2.14107 A20 2.16539 -0.00013 0.00170 -0.00655 -0.00500 2.16039 A21 1.95145 -0.00120 -0.00256 0.00482 0.00210 1.95355 A22 2.17424 -0.00008 0.00288 -0.01058 -0.00780 2.16644 A23 1.66001 -0.00223 0.00350 -0.01253 -0.00883 1.65118 A24 2.13207 0.00048 -0.00377 0.01521 0.01122 2.14329 A25 1.43782 -0.00123 0.00680 -0.03300 -0.02621 1.41160 A26 1.97597 -0.00041 0.00089 -0.00550 -0.00452 1.97146 A27 1.64871 0.00389 -0.01045 0.06507 0.05419 1.70291 A28 2.04236 0.00503 -0.00589 0.03951 0.03404 2.07640 A29 2.24690 0.00146 -0.00447 0.01193 0.00746 2.25436 D1 0.05113 -0.00047 0.00122 -0.02273 -0.02156 0.02957 D2 -3.10629 -0.00038 -0.00246 -0.00775 -0.01030 -3.11659 D3 -3.10535 -0.00031 0.00299 -0.02197 -0.01898 -3.12433 D4 0.02041 -0.00023 -0.00069 -0.00699 -0.00771 0.01270 D5 -0.00337 0.00006 0.00134 -0.00154 -0.00019 -0.00356 D6 3.13173 0.00000 0.00164 -0.00448 -0.00282 3.12891 D7 -3.13074 -0.00008 -0.00034 -0.00233 -0.00270 -3.13344 D8 0.00436 -0.00015 -0.00005 -0.00528 -0.00533 -0.00096 D9 -0.04639 0.00056 -0.00201 0.02739 0.02539 -0.02100 D10 -3.06323 0.00033 -0.01139 0.04447 0.03297 -3.03026 D11 3.11020 0.00049 0.00156 0.01316 0.01472 3.12491 D12 0.09336 0.00026 -0.00782 0.03025 0.02230 0.11566 D13 -0.00312 -0.00022 0.00043 -0.00900 -0.00854 -0.01166 D14 -3.03903 0.00030 -0.00129 0.00866 0.00743 -3.03159 D15 3.01358 -0.00017 0.00974 -0.02670 -0.01694 2.99664 D16 -0.02233 0.00034 0.00802 -0.00904 -0.00097 -0.02330 D17 -0.09859 0.00173 0.02850 0.05713 0.08564 -0.01295 D18 -2.92504 0.00161 0.03904 0.00489 0.04391 -2.88113 D19 -3.11093 0.00173 0.01890 0.07509 0.09401 -3.01692 D20 0.34580 0.00161 0.02944 0.02285 0.05228 0.39809 D21 0.04971 -0.00019 0.00202 -0.01423 -0.01225 0.03745 D22 -3.10998 0.00005 -0.00086 0.00422 0.00334 -3.10664 D23 3.08460 -0.00052 0.00402 -0.03180 -0.02774 3.05685 D24 -0.07509 -0.00028 0.00114 -0.01336 -0.01215 -0.08724 D25 -0.32397 0.00048 -0.01628 0.03504 0.01876 -0.30521 D26 1.14664 -0.00254 -0.00538 -0.01383 -0.01901 1.12763 D27 2.86654 0.00075 -0.01624 0.05864 0.04258 2.90913 D28 2.92700 0.00091 -0.01820 0.05309 0.03486 2.96186 D29 -1.88557 -0.00210 -0.00730 0.00422 -0.00291 -1.88849 D30 -0.16567 0.00118 -0.01815 0.07670 0.05868 -0.10699 D31 -0.04777 0.00026 -0.00296 0.02014 0.01722 -0.03055 D32 3.10063 0.00033 -0.00328 0.02326 0.02000 3.12063 D33 3.11293 0.00000 0.00000 0.00072 0.00075 3.11368 D34 -0.02186 0.00006 -0.00032 0.00384 0.00353 -0.01833 D35 -0.97582 0.00002 -0.02363 0.07708 0.05351 -0.92231 D36 1.19281 0.00014 -0.02069 0.06710 0.04661 1.23942 D37 -3.12062 -0.00074 -0.01869 0.05331 0.03437 -3.08624 D38 -1.84171 -0.00126 0.01636 -0.09206 -0.07570 -1.91741 Item Value Threshold Converged? Maximum Force 0.014850 0.000450 NO RMS Force 0.002054 0.000300 NO Maximum Displacement 0.201800 0.001800 NO RMS Displacement 0.042017 0.001200 NO Predicted change in Energy=-9.303314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.085142 -0.848581 -0.125569 2 6 0 -1.916149 -1.403076 0.267662 3 6 0 -0.804460 -0.584496 0.753183 4 6 0 -0.994877 0.875037 0.773227 5 6 0 -2.269832 1.405887 0.295034 6 6 0 -3.268800 0.592665 -0.114587 7 1 0 0.599760 -2.205065 0.904335 8 1 0 -3.922775 -1.453060 -0.473276 9 1 0 -1.751859 -2.479310 0.244695 10 6 0 0.406865 -1.145724 1.022380 11 6 0 0.035867 1.704187 1.089803 12 1 0 -2.369764 2.491460 0.289846 13 1 0 -4.228332 0.976695 -0.454233 14 1 0 0.937381 1.385819 1.594600 15 8 0 1.245268 1.160848 -0.665797 16 8 0 2.746889 -0.948358 -0.814186 17 16 0 1.516995 -0.235015 -0.923807 18 1 0 0.003920 2.774834 0.915578 19 1 0 1.186036 -0.653305 1.594432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352272 0.000000 3 C 2.458344 1.463440 0.000000 4 C 2.854454 2.508812 1.472039 0.000000 5 C 2.433982 2.831274 2.513731 1.461499 0.000000 6 C 1.452943 2.441058 2.865607 2.457371 1.351686 7 H 4.059465 2.716309 2.149633 3.470892 4.652395 8 H 1.089919 2.139634 3.461574 3.942892 3.390590 9 H 2.138694 1.088943 2.178634 3.479082 3.919896 10 C 3.687844 2.456058 1.361893 2.471929 3.768880 11 C 4.211229 3.760500 2.461205 1.360199 2.457008 12 H 3.440961 3.920927 3.482293 2.176418 1.090175 13 H 2.178655 3.395679 3.951971 3.460090 2.140404 14 H 4.912456 4.204918 2.761183 2.160827 3.460562 15 O 4.804384 4.176076 3.043208 2.677821 3.652282 16 O 5.873392 4.808439 3.898861 4.454825 5.651578 17 S 4.710977 3.817124 2.885061 3.228256 4.303276 18 H 4.873954 4.643424 3.459039 2.151066 2.725626 19 H 4.608633 3.456303 2.162061 2.786860 4.227497 6 7 8 9 10 6 C 0.000000 7 H 4.881727 0.000000 8 H 2.177460 4.787133 0.000000 9 H 3.444884 2.457732 2.506301 0.000000 10 C 4.221991 1.083211 4.590994 2.653928 0.000000 11 C 3.688748 3.954064 5.299270 4.627290 2.874748 12 H 2.139452 5.590440 4.307370 5.009232 4.634154 13 H 1.087906 5.939678 2.448967 4.308757 5.307551 14 H 4.608945 3.672179 5.996371 4.898314 2.649074 15 O 4.582955 3.769797 5.794674 4.802345 2.978781 16 O 6.249216 3.023705 6.697415 4.868653 2.981215 17 S 4.923791 2.839809 5.592647 4.133722 2.418557 18 H 4.066177 5.015431 5.934891 5.580221 3.942657 19 H 4.931405 1.796639 5.569109 3.713127 1.084817 11 12 13 14 15 11 C 0.000000 12 H 2.654579 0.000000 13 H 4.593113 2.510466 0.000000 14 H 1.081159 3.723175 5.572225 0.000000 15 O 2.200000 3.968908 5.480781 2.292335 0.000000 16 O 4.243914 6.263495 7.244936 3.811161 2.593383 17 S 3.163679 4.900358 5.890460 3.050480 1.445282 18 H 1.085201 2.471075 4.798087 1.806041 2.578108 19 H 2.671200 4.922927 6.014093 2.054229 2.898844 16 17 18 19 16 O 0.000000 17 S 1.426014 0.000000 18 H 4.937421 3.838219 0.000000 19 H 2.885266 2.574107 3.689225 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.652978 -1.180472 -0.468592 2 6 0 -1.520685 -1.562149 0.164555 3 6 0 -0.581454 -0.582724 0.712485 4 6 0 -0.900972 0.841989 0.525405 5 6 0 -2.121204 1.179982 -0.204509 6 6 0 -2.962740 0.225927 -0.661293 7 1 0 0.916268 -2.018817 1.274082 8 1 0 -3.364754 -1.904367 -0.865171 9 1 0 -1.260269 -2.611021 0.298157 10 6 0 0.613526 -0.979650 1.231353 11 6 0 -0.014247 1.805348 0.893917 12 1 0 -2.314575 2.241988 -0.356934 13 1 0 -3.883064 0.467129 -1.188896 14 1 0 0.815968 1.640324 1.566535 15 8 0 1.512089 1.211802 -0.575097 16 8 0 3.198260 -0.728637 -0.232815 17 16 0 1.945189 -0.166437 -0.616559 18 1 0 -0.111567 2.841990 0.588034 19 1 0 1.240696 -0.349066 1.852521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9107813 0.7001659 0.6031504 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 336.7218848631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.011471 0.000348 -0.004193 Ang= 1.40 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) = -0.425663419293E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9999 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 0.000860864 -0.000073090 0.000000955 2 6 -0.001319441 0.000271335 -0.000624056 3 6 0.001636834 0.001740822 -0.000248017 4 6 0.002776325 -0.001037745 0.001409677 5 6 -0.000704689 -0.000133421 -0.000280668 6 6 0.000328620 0.000065134 0.000048849 7 1 -0.000817194 0.000084677 0.001432546 8 1 0.000302597 -0.000591660 0.000239311 9 1 -0.001147870 -0.000398212 0.000396645 10 6 -0.001492459 -0.002076266 0.001061607 11 6 -0.004425175 0.003243011 0.001338107 12 1 -0.001173704 0.000165118 0.000091497 13 1 0.000244167 0.000607372 0.000121801 14 1 0.001203552 -0.000253804 -0.000669823 15 8 0.001737595 -0.005706191 -0.002263747 16 8 -0.001326106 0.000080677 -0.000259900 17 16 0.004589975 0.005116839 -0.002791264 18 1 -0.000849305 -0.000959376 0.001159301 19 1 -0.000424586 -0.000145219 -0.000162822 ------------------------------------------------------------------- Cartesian Forces: Max 0.005706191 RMS 0.001723043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004871320 RMS 0.001192724 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -8.37D-04 DEPred=-9.30D-04 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 2.0182D+00 6.8403D-01 Trust test= 9.00D-01 RLast= 2.28D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00488 0.01190 0.01448 0.01529 0.01761 Eigenvalues --- 0.01880 0.02071 0.02094 0.02117 0.02122 Eigenvalues --- 0.02124 0.02348 0.02773 0.03546 0.05263 Eigenvalues --- 0.09267 0.11927 0.12932 0.15520 0.15944 Eigenvalues --- 0.15999 0.16001 0.16053 0.16551 0.20580 Eigenvalues --- 0.21990 0.22158 0.22766 0.23768 0.24454 Eigenvalues --- 0.25004 0.31377 0.32361 0.32685 0.32912 Eigenvalues --- 0.33456 0.34853 0.34897 0.34984 0.35004 Eigenvalues --- 0.35170 0.38933 0.41659 0.42690 0.44384 Eigenvalues --- 0.45771 0.46191 0.64467 0.880161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.58954547D-04 EMin= 4.88059598D-03 Quartic linear search produced a step of -0.04916. Iteration 1 RMS(Cart)= 0.03028222 RMS(Int)= 0.00049037 Iteration 2 RMS(Cart)= 0.00060196 RMS(Int)= 0.00013207 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00013207 Iteration 1 RMS(Cart)= 0.00000836 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55542 -0.00157 -0.00021 -0.00076 -0.00098 2.55444 R2 2.74566 -0.00037 0.00030 -0.00332 -0.00301 2.74265 R3 2.05965 0.00002 0.00002 -0.00018 -0.00016 2.05949 R4 2.76550 0.00157 0.00032 -0.00048 -0.00018 2.76532 R5 2.05780 0.00021 0.00001 0.00052 0.00053 2.05834 R6 2.78175 -0.00027 -0.00031 0.00239 0.00205 2.78380 R7 2.57360 -0.00063 -0.00114 0.00089 -0.00025 2.57336 R8 2.76183 0.00160 0.00043 -0.00023 0.00021 2.76205 R9 2.57040 -0.00108 -0.00045 0.00338 0.00292 2.57332 R10 2.55432 -0.00103 -0.00018 0.00042 0.00025 2.55457 R11 2.06013 0.00027 -0.00003 0.00158 0.00155 2.06168 R12 2.05584 -0.00004 0.00000 0.00002 0.00002 2.05586 R13 2.04697 -0.00038 0.00018 -0.00512 -0.00494 2.04203 R14 4.57041 0.00487 0.00000 0.00000 0.00000 4.57041 R15 2.05001 -0.00046 -0.00013 -0.00056 -0.00069 2.04931 R16 2.04310 0.00077 -0.00009 0.00286 0.00277 2.04586 R17 4.15740 0.00321 0.00000 0.00000 0.00000 4.15740 R18 2.05073 -0.00111 0.00016 -0.00546 -0.00529 2.04544 R19 2.73119 -0.00321 -0.00011 -0.01351 -0.01362 2.71757 R20 2.69478 -0.00120 0.00021 -0.00610 -0.00590 2.68888 A1 2.11043 -0.00001 0.00000 -0.00073 -0.00083 2.10960 A2 2.12907 -0.00071 -0.00013 -0.00071 -0.00082 2.12825 A3 2.04363 0.00072 0.00012 0.00157 0.00171 2.04534 A4 2.12210 0.00054 -0.00005 0.00251 0.00234 2.12444 A5 2.12887 -0.00127 0.00002 -0.00594 -0.00586 2.12300 A6 2.03221 0.00073 0.00003 0.00342 0.00351 2.03572 A7 2.04975 -0.00032 0.00006 -0.00042 -0.00049 2.04926 A8 2.10683 -0.00115 0.00024 -0.00477 -0.00449 2.10234 A9 2.11877 0.00150 -0.00025 0.00659 0.00636 2.12513 A10 2.05842 -0.00085 -0.00002 -0.00309 -0.00319 2.05523 A11 2.10545 0.00265 -0.00016 0.00907 0.00889 2.11434 A12 2.11274 -0.00177 0.00026 -0.00513 -0.00481 2.10794 A13 2.12392 0.00061 -0.00005 0.00323 0.00313 2.12705 A14 2.02998 0.00077 0.00006 0.00310 0.00318 2.03316 A15 2.12929 -0.00138 -0.00001 -0.00633 -0.00631 2.12298 A16 2.10095 0.00004 0.00001 -0.00054 -0.00059 2.10035 A17 2.04799 0.00067 0.00012 0.00124 0.00136 2.04935 A18 2.13421 -0.00070 -0.00012 -0.00061 -0.00073 2.13348 A19 2.14107 -0.00047 -0.00060 0.00254 0.00173 2.14280 A20 2.16039 -0.00004 0.00025 -0.00903 -0.00898 2.15140 A21 1.95355 0.00020 -0.00010 -0.00154 -0.00185 1.95170 A22 2.16644 0.00097 0.00038 -0.00298 -0.00276 2.16368 A23 1.65118 0.00146 0.00043 0.00141 0.00160 1.65279 A24 2.14329 -0.00112 -0.00055 0.00748 0.00655 2.14984 A25 1.41160 -0.00278 0.00129 -0.04378 -0.04248 1.36913 A26 1.97146 0.00012 0.00022 -0.00568 -0.00507 1.96639 A27 1.70291 0.00176 -0.00266 0.05875 0.05589 1.75880 A28 2.07640 0.00127 -0.00167 0.03646 0.03468 2.11109 A29 2.25436 0.00167 -0.00037 0.01968 0.01931 2.27367 D1 0.02957 -0.00019 0.00106 -0.02410 -0.02302 0.00655 D2 -3.11659 -0.00028 0.00051 -0.02631 -0.02576 3.14083 D3 -3.12433 -0.00002 0.00093 -0.01111 -0.01019 -3.13451 D4 0.01270 -0.00011 0.00038 -0.01332 -0.01293 -0.00023 D5 -0.00356 -0.00023 0.00001 -0.00574 -0.00573 -0.00930 D6 3.12891 0.00012 0.00014 0.00506 0.00519 3.13410 D7 -3.13344 -0.00039 0.00013 -0.01810 -0.01796 3.13179 D8 -0.00096 -0.00003 0.00026 -0.00730 -0.00703 -0.00800 D9 -0.02100 0.00061 -0.00125 0.03617 0.03493 0.01393 D10 -3.03026 0.00025 -0.00162 0.02390 0.02233 -3.00793 D11 3.12491 0.00071 -0.00072 0.03829 0.03756 -3.12071 D12 0.11566 0.00035 -0.00110 0.02601 0.02497 0.14062 D13 -0.01166 -0.00061 0.00042 -0.01969 -0.01926 -0.03092 D14 -3.03159 -0.00078 -0.00037 -0.02708 -0.02747 -3.05906 D15 2.99664 -0.00046 0.00083 -0.00824 -0.00737 2.98927 D16 -0.02330 -0.00063 0.00005 -0.01563 -0.01557 -0.03887 D17 -0.01295 -0.00126 -0.00421 -0.02728 -0.03147 -0.04443 D18 -2.88113 0.00020 -0.00216 0.01114 0.00895 -2.87218 D19 -3.01692 -0.00149 -0.00462 -0.03947 -0.04406 -3.06098 D20 0.39809 -0.00003 -0.00257 -0.00105 -0.00364 0.39445 D21 0.03745 0.00022 0.00060 -0.00852 -0.00788 0.02957 D22 -3.10664 -0.00022 -0.00016 -0.00877 -0.00891 -3.11555 D23 3.05685 0.00072 0.00136 -0.00006 0.00129 3.05814 D24 -0.08724 0.00028 0.00060 -0.00030 0.00027 -0.08697 D25 -0.30521 -0.00005 -0.00092 0.02882 0.02788 -0.27732 D26 1.12763 -0.00244 0.00093 -0.02309 -0.02224 1.10539 D27 2.90913 0.00043 -0.00209 0.05060 0.04853 2.95766 D28 2.96186 -0.00030 -0.00171 0.02101 0.01928 2.98114 D29 -1.88849 -0.00269 0.00014 -0.03090 -0.03085 -1.91934 D30 -0.10699 0.00018 -0.00288 0.04279 0.03992 -0.06707 D31 -0.03055 0.00019 -0.00085 0.02193 0.02107 -0.00948 D32 3.12063 -0.00019 -0.00098 0.01057 0.00959 3.13021 D33 3.11368 0.00066 -0.00004 0.02218 0.02213 3.13581 D34 -0.01833 0.00028 -0.00017 0.01082 0.01065 -0.00768 D35 -0.92231 -0.00120 -0.00263 -0.00198 -0.00443 -0.92673 D36 1.23942 -0.00039 -0.00229 -0.00473 -0.00647 1.23294 D37 -3.08624 -0.00069 -0.00169 -0.02092 -0.02334 -3.10958 D38 -1.91741 0.00003 0.00372 0.02739 0.03111 -1.88630 Item Value Threshold Converged? Maximum Force 0.003197 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.115609 0.001800 NO RMS Displacement 0.030036 0.001200 NO Predicted change in Energy=-4.443096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.096465 -0.847650 -0.119620 2 6 0 -1.930223 -1.402612 0.279292 3 6 0 -0.805274 -0.585144 0.734933 4 6 0 -0.995032 0.875472 0.761222 5 6 0 -2.275216 1.404068 0.294290 6 6 0 -3.274674 0.592716 -0.118275 7 1 0 0.581345 -2.218002 0.897014 8 1 0 -3.938753 -1.453326 -0.453457 9 1 0 -1.783124 -2.481850 0.283972 10 6 0 0.406352 -1.155130 0.982873 11 6 0 0.030069 1.713202 1.080166 12 1 0 -2.384337 2.489582 0.298994 13 1 0 -4.233502 0.979201 -0.457153 14 1 0 0.944677 1.393433 1.563192 15 8 0 1.267926 1.149711 -0.649050 16 8 0 2.802608 -0.939706 -0.780163 17 16 0 1.578172 -0.228301 -0.919033 18 1 0 -0.020412 2.786749 0.951566 19 1 0 1.192856 -0.660969 1.542557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351752 0.000000 3 C 2.459416 1.463343 0.000000 4 C 2.856756 2.509284 1.473126 0.000000 5 C 2.432284 2.827843 2.512341 1.461612 0.000000 6 C 1.451349 2.438635 2.865878 2.459723 1.351821 7 H 4.054343 2.711902 2.148303 3.474620 4.652161 8 H 1.089835 2.138618 3.461893 3.945154 3.389864 9 H 2.135031 1.089226 2.181066 3.481446 3.916965 10 C 3.685073 2.452724 1.361762 2.477166 3.770204 11 C 4.215764 3.767285 2.469692 1.361744 2.455097 12 H 3.437947 3.918645 3.483880 2.179260 1.090995 13 H 2.178111 3.394183 3.952341 3.461631 2.140109 14 H 4.917839 4.210857 2.768232 2.161922 3.460915 15 O 4.828836 4.195751 3.036987 2.680495 3.675383 16 O 5.936653 4.872003 3.929127 4.482500 5.694912 17 S 4.782770 3.888936 2.922971 3.265418 4.357222 18 H 4.880410 4.652964 3.468804 2.153856 2.725428 19 H 4.603907 3.449564 2.156508 2.785317 4.224934 6 7 8 9 10 6 C 0.000000 7 H 4.878507 0.000000 8 H 2.177070 4.779099 0.000000 9 H 3.440854 2.456857 2.499680 0.000000 10 C 4.221071 1.080598 4.586055 2.653762 0.000000 11 C 3.689590 3.973892 5.303814 4.638971 2.894544 12 H 2.136566 5.595913 4.304523 5.007675 4.641073 13 H 1.087916 5.936213 2.450322 4.304938 5.306344 14 H 4.612093 3.690293 6.001566 4.908677 2.668658 15 O 4.607297 3.768713 5.824394 4.834012 2.952587 16 O 6.302362 3.062837 6.768788 4.953739 2.982741 17 S 4.986522 2.872386 5.670442 4.221850 2.418558 18 H 4.067993 5.041093 5.941862 5.595620 3.965037 19 H 4.928378 1.793049 5.562851 3.708921 1.084449 11 12 13 14 15 11 C 0.000000 12 H 2.653742 0.000000 13 H 4.591312 2.504480 0.000000 14 H 1.082624 3.725865 5.573771 0.000000 15 O 2.200000 4.004131 5.507415 2.248979 0.000000 16 O 4.264472 6.311021 7.300232 3.792989 2.595786 17 S 3.187924 4.957011 5.953735 3.031960 1.438075 18 H 1.082400 2.470283 4.796024 1.801891 2.627105 19 H 2.683760 4.926330 6.011186 2.069441 2.843824 16 17 18 19 16 O 0.000000 17 S 1.422893 0.000000 18 H 4.985459 3.891676 0.000000 19 H 2.839723 2.528853 3.702438 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.683567 -1.172274 -0.466662 2 6 0 -1.554309 -1.560747 0.166662 3 6 0 -0.592726 -0.589713 0.689943 4 6 0 -0.908968 0.838661 0.517205 5 6 0 -2.136916 1.182410 -0.197142 6 6 0 -2.982666 0.234731 -0.659774 7 1 0 0.884199 -2.045991 1.249543 8 1 0 -3.405275 -1.892257 -0.852020 9 1 0 -1.317785 -2.613012 0.319003 10 6 0 0.606955 -1.003640 1.183728 11 6 0 -0.025071 1.805618 0.888779 12 1 0 -2.338172 2.245753 -0.335227 13 1 0 -3.903323 0.483966 -1.183065 14 1 0 0.822975 1.632417 1.539082 15 8 0 1.520975 1.200848 -0.554826 16 8 0 3.230276 -0.721579 -0.207450 17 16 0 1.988141 -0.158005 -0.612559 18 1 0 -0.146006 2.849687 0.630158 19 1 0 1.246723 -0.376914 1.795236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9338353 0.6883861 0.5923023 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 336.2608612955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002913 0.001386 0.000532 Ang= -0.37 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) = -0.467927238208E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9999 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 0.000321085 -0.000716563 0.000305148 2 6 -0.001352837 -0.000437491 -0.000940487 3 6 0.001808416 0.001974889 -0.000842780 4 6 0.004360045 0.000185721 0.001153773 5 6 -0.001386550 0.000587897 -0.000438264 6 6 0.000304139 0.001034403 0.000368073 7 1 -0.000203470 -0.000675101 -0.000341391 8 1 0.000209552 -0.000557080 0.000130462 9 1 -0.000429706 -0.000244614 0.000043254 10 6 -0.002390471 -0.000069676 0.004310377 11 6 -0.005555572 -0.000896491 0.003450296 12 1 -0.000550049 -0.000112082 -0.000069235 13 1 0.000233772 0.000592152 0.000051157 14 1 0.000501641 -0.000115035 -0.000397735 15 8 0.001920402 -0.000390808 -0.002718624 16 8 0.000559833 -0.000512514 -0.000209994 17 16 0.002217559 0.000843223 -0.003801083 18 1 -0.000763001 -0.000282080 -0.000552539 19 1 0.000195211 -0.000208751 0.000499592 ------------------------------------------------------------------- Cartesian Forces: Max 0.005555572 RMS 0.001562223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004532494 RMS 0.000987221 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -4.23D-04 DEPred=-4.44D-04 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 2.0182D+00 4.9081D-01 Trust test= 9.51D-01 RLast= 1.64D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00480 0.01176 0.01477 0.01651 0.01681 Eigenvalues --- 0.01835 0.02091 0.02102 0.02119 0.02119 Eigenvalues --- 0.02123 0.02362 0.02749 0.03539 0.05071 Eigenvalues --- 0.09266 0.11915 0.12515 0.15357 0.15606 Eigenvalues --- 0.16000 0.16000 0.16008 0.16236 0.20725 Eigenvalues --- 0.21998 0.22175 0.22745 0.24177 0.24837 Eigenvalues --- 0.25360 0.31473 0.32361 0.32717 0.32910 Eigenvalues --- 0.33434 0.34852 0.34897 0.34994 0.35001 Eigenvalues --- 0.38286 0.39414 0.41893 0.42469 0.43931 Eigenvalues --- 0.45824 0.46194 0.66092 0.884271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.94233674D-04 EMin= 4.80119727D-03 Quartic linear search produced a step of -0.02018. Iteration 1 RMS(Cart)= 0.02443625 RMS(Int)= 0.00040432 Iteration 2 RMS(Cart)= 0.00042236 RMS(Int)= 0.00005951 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00005951 Iteration 1 RMS(Cart)= 0.00001518 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55444 -0.00053 0.00002 -0.00297 -0.00294 2.55150 R2 2.74265 0.00106 0.00006 0.00327 0.00333 2.74598 R3 2.05949 0.00011 0.00000 0.00015 0.00015 2.05964 R4 2.76532 0.00175 0.00000 0.00541 0.00542 2.77074 R5 2.05834 0.00018 -0.00001 0.00069 0.00068 2.05902 R6 2.78380 -0.00174 -0.00004 -0.00237 -0.00243 2.78138 R7 2.57336 -0.00037 0.00000 -0.00050 -0.00049 2.57287 R8 2.76205 0.00148 0.00000 0.00459 0.00458 2.76663 R9 2.57332 -0.00446 -0.00006 -0.01178 -0.01187 2.56145 R10 2.55457 -0.00100 -0.00001 -0.00326 -0.00327 2.55130 R11 2.06168 -0.00006 -0.00003 0.00023 0.00020 2.06188 R12 2.05586 -0.00001 0.00000 -0.00007 -0.00007 2.05579 R13 2.04203 0.00066 0.00010 0.00138 0.00148 2.04351 R14 4.57041 0.00431 0.00000 0.00000 0.00000 4.57041 R15 2.04931 0.00030 0.00001 0.00261 0.00262 2.05194 R16 2.04586 0.00028 -0.00006 0.00259 0.00253 2.04840 R17 4.15740 0.00453 0.00000 0.00000 0.00000 4.15740 R18 2.04544 -0.00018 0.00011 -0.00162 -0.00151 2.04393 R19 2.71757 0.00153 0.00027 0.00234 0.00263 2.72019 R20 2.68888 0.00072 0.00012 -0.00172 -0.00160 2.68728 A1 2.10960 -0.00003 0.00002 -0.00031 -0.00029 2.10931 A2 2.12825 -0.00060 0.00002 -0.00290 -0.00290 2.12535 A3 2.04534 0.00063 -0.00003 0.00321 0.00317 2.04850 A4 2.12444 0.00007 -0.00005 0.00045 0.00040 2.12484 A5 2.12300 -0.00047 0.00012 -0.00322 -0.00314 2.11987 A6 2.03572 0.00039 -0.00007 0.00269 0.00258 2.03829 A7 2.04926 -0.00033 0.00001 -0.00033 -0.00035 2.04891 A8 2.10234 0.00044 0.00009 0.00444 0.00448 2.10682 A9 2.12513 -0.00007 -0.00013 -0.00176 -0.00202 2.12311 A10 2.05523 0.00045 0.00006 -0.00086 -0.00076 2.05446 A11 2.11434 0.00004 -0.00018 0.00075 0.00048 2.11483 A12 2.10794 -0.00049 0.00010 -0.00036 -0.00022 2.10772 A13 2.12705 -0.00006 -0.00006 0.00094 0.00087 2.12791 A14 2.03316 0.00059 -0.00006 0.00289 0.00283 2.03599 A15 2.12298 -0.00053 0.00013 -0.00384 -0.00371 2.11926 A16 2.10035 -0.00008 0.00001 0.00004 0.00005 2.10040 A17 2.04935 0.00070 -0.00003 0.00314 0.00312 2.05247 A18 2.13348 -0.00061 0.00001 -0.00319 -0.00317 2.13031 A19 2.14280 -0.00068 -0.00003 -0.00360 -0.00379 2.13901 A20 2.15140 0.00054 0.00018 -0.00289 -0.00285 2.14855 A21 1.95170 0.00009 0.00004 -0.00197 -0.00209 1.94962 A22 2.16368 0.00048 0.00006 0.00620 0.00611 2.16978 A23 1.65279 -0.00041 -0.00003 -0.00601 -0.00610 1.64669 A24 2.14984 -0.00089 -0.00013 -0.00713 -0.00725 2.14258 A25 1.36913 -0.00021 0.00086 -0.02674 -0.02579 1.34334 A26 1.96639 0.00045 0.00010 0.00192 0.00210 1.96849 A27 1.75880 0.00033 -0.00113 0.02323 0.02223 1.78103 A28 2.11109 0.00150 -0.00070 0.02668 0.02579 2.13688 A29 2.27367 0.00066 -0.00039 0.01261 0.01222 2.28589 D1 0.00655 0.00007 0.00046 -0.00456 -0.00409 0.00246 D2 3.14083 -0.00025 0.00052 -0.01864 -0.01810 3.12273 D3 -3.13451 0.00016 0.00021 0.00259 0.00278 -3.13173 D4 -0.00023 -0.00016 0.00026 -0.01150 -0.01123 -0.01146 D5 -0.00930 0.00003 0.00012 -0.00210 -0.00198 -0.01128 D6 3.13410 0.00000 -0.00010 0.00044 0.00033 3.13444 D7 3.13179 -0.00005 0.00036 -0.00892 -0.00856 3.12323 D8 -0.00800 -0.00008 0.00014 -0.00638 -0.00624 -0.01424 D9 0.01393 -0.00014 -0.00071 0.00807 0.00737 0.02130 D10 -3.00793 -0.00054 -0.00045 -0.01345 -0.01391 -3.02184 D11 -3.12071 0.00017 -0.00076 0.02151 0.02078 -3.09993 D12 0.14062 -0.00023 -0.00050 -0.00001 -0.00051 0.14012 D13 -0.03092 0.00011 0.00039 -0.00514 -0.00476 -0.03568 D14 -3.05906 0.00020 0.00055 -0.00047 0.00010 -3.05896 D15 2.98927 0.00055 0.00015 0.01714 0.01721 3.00648 D16 -0.03887 0.00064 0.00031 0.02181 0.02207 -0.01680 D17 -0.04443 0.00036 0.00064 0.00133 0.00199 -0.04244 D18 -2.87218 0.00058 -0.00018 0.03641 0.03620 -2.83598 D19 -3.06098 -0.00004 0.00089 -0.02127 -0.02036 -3.08134 D20 0.39445 0.00018 0.00007 0.01381 0.01386 0.40831 D21 0.02957 -0.00001 0.00016 -0.00111 -0.00093 0.02863 D22 -3.11555 -0.00007 0.00018 -0.00412 -0.00394 -3.11948 D23 3.05814 -0.00006 -0.00003 -0.00568 -0.00572 3.05242 D24 -0.08697 -0.00012 -0.00001 -0.00870 -0.00872 -0.09569 D25 -0.27732 0.00037 -0.00056 0.01507 0.01452 -0.26280 D26 1.10539 -0.00019 0.00045 -0.02150 -0.02118 1.08421 D27 2.95766 -0.00031 -0.00098 0.00080 -0.00025 2.95740 D28 2.98114 0.00040 -0.00039 0.01991 0.01956 3.00069 D29 -1.91934 -0.00015 0.00062 -0.01666 -0.01614 -1.93548 D30 -0.06707 -0.00028 -0.00081 0.00564 0.00478 -0.06228 D31 -0.00948 -0.00005 -0.00043 0.00489 0.00446 -0.00502 D32 3.13021 -0.00002 -0.00019 0.00224 0.00205 3.13226 D33 3.13581 0.00001 -0.00045 0.00805 0.00759 -3.13978 D34 -0.00768 0.00004 -0.00021 0.00540 0.00518 -0.00250 D35 -0.92673 -0.00047 0.00009 0.03080 0.03077 -0.89597 D36 1.23294 0.00011 0.00013 0.03929 0.03964 1.27258 D37 -3.10958 0.00050 0.00047 0.03455 0.03492 -3.07466 D38 -1.88630 -0.00044 -0.00063 -0.05493 -0.05556 -1.94185 Item Value Threshold Converged? Maximum Force 0.004473 0.000450 NO RMS Force 0.000733 0.000300 NO Maximum Displacement 0.142828 0.001800 NO RMS Displacement 0.024308 0.001200 NO Predicted change in Energy=-1.494169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.086121 -0.847371 -0.132150 2 6 0 -1.920754 -1.399127 0.268493 3 6 0 -0.796688 -0.578163 0.729219 4 6 0 -0.993481 0.879994 0.766203 5 6 0 -2.277222 1.405818 0.298310 6 6 0 -3.269822 0.594061 -0.124223 7 1 0 0.588086 -2.207114 0.920435 8 1 0 -3.925149 -1.457605 -0.466155 9 1 0 -1.778314 -2.479264 0.283019 10 6 0 0.413133 -1.142683 0.996310 11 6 0 0.022863 1.717158 1.087886 12 1 0 -2.396677 2.490256 0.313234 13 1 0 -4.227624 0.981918 -0.464313 14 1 0 0.948638 1.402873 1.556014 15 8 0 1.271158 1.130318 -0.625992 16 8 0 2.787813 -0.973397 -0.855744 17 16 0 1.568702 -0.244996 -0.929369 18 1 0 -0.040826 2.789748 0.963976 19 1 0 1.179279 -0.650983 1.588169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350195 0.000000 3 C 2.460880 1.466211 0.000000 4 C 2.858316 2.510367 1.471841 0.000000 5 C 2.432380 2.827662 2.512736 1.464037 0.000000 6 C 1.453112 2.438649 2.866856 2.460964 1.350088 7 H 4.056678 2.715171 2.146543 3.472086 4.652989 8 H 1.089914 2.135586 3.462601 3.946866 3.391055 9 H 2.132087 1.089585 2.185605 3.483395 3.917014 10 C 3.688551 2.458152 1.361503 2.474416 3.770951 11 C 4.210828 3.763015 2.463494 1.355462 2.451684 12 H 3.437071 3.918648 3.485427 2.183365 1.091100 13 H 2.181665 3.395295 3.953440 3.461826 2.136669 14 H 4.918615 4.212164 2.766633 2.160794 3.462369 15 O 4.810511 4.169712 3.005244 2.670105 3.677124 16 O 5.919676 4.859605 3.939158 4.512644 5.713762 17 S 4.760860 3.865643 2.908090 3.271903 4.361596 18 H 4.868670 4.643759 3.459662 2.143321 2.712902 19 H 4.603444 3.451299 2.155816 2.782158 4.223927 6 7 8 9 10 6 C 0.000000 7 H 4.880712 0.000000 8 H 2.180757 4.780553 0.000000 9 H 3.440315 2.465809 2.492780 0.000000 10 C 4.223273 1.081379 4.588973 2.664146 0.000000 11 C 3.684064 3.968304 5.299147 4.637025 2.887800 12 H 2.132911 5.598464 4.304565 5.007935 4.643261 13 H 1.087878 5.939572 2.458203 4.305508 5.308858 14 H 4.612243 3.683201 6.002108 4.912003 2.660806 15 O 4.599984 3.741187 5.807280 4.811929 2.921404 16 O 6.299761 3.084748 6.741668 4.941045 3.016267 17 S 4.976303 2.869372 5.645121 4.202898 2.418558 18 H 4.053595 5.036473 5.930703 5.589727 3.958678 19 H 4.927161 1.793578 5.561121 3.713944 1.085838 11 12 13 14 15 11 C 0.000000 12 H 2.655549 0.000000 13 H 4.584380 2.496404 0.000000 14 H 1.083964 3.730688 5.572487 0.000000 15 O 2.200000 4.023008 5.503160 2.222488 0.000000 16 O 4.319923 6.343685 7.293341 3.853025 2.603583 17 S 3.210761 4.974927 5.942978 3.045830 1.439465 18 H 1.081600 2.462355 4.778863 1.803599 2.646319 19 H 2.682475 4.927505 6.009463 2.067016 2.843235 16 17 18 19 16 O 0.000000 17 S 1.422047 0.000000 18 H 5.047161 3.922372 0.000000 19 H 2.943475 2.579627 3.703633 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.658054 -1.203028 -0.459444 2 6 0 -1.529469 -1.563450 0.188181 3 6 0 -0.582223 -0.568044 0.699715 4 6 0 -0.920377 0.851170 0.505292 5 6 0 -2.151330 1.164190 -0.222840 6 6 0 -2.976886 0.197730 -0.677980 7 1 0 0.899421 -1.990147 1.324215 8 1 0 -3.367007 -1.942317 -0.831936 9 1 0 -1.289300 -2.610095 0.372703 10 6 0 0.613650 -0.951914 1.225282 11 6 0 -0.056988 1.833334 0.861931 12 1 0 -2.374307 2.221284 -0.375592 13 1 0 -3.896392 0.427958 -1.211817 14 1 0 0.802563 1.687290 1.505999 15 8 0 1.511817 1.194140 -0.541736 16 8 0 3.238842 -0.731251 -0.243574 17 16 0 1.985723 -0.163661 -0.603787 18 1 0 -0.200780 2.868563 0.583575 19 1 0 1.219027 -0.307013 1.855095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9234761 0.6893290 0.5935928 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 336.2533347649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.009360 0.000576 -0.003390 Ang= 1.14 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) = -0.467208372345E-02 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9999 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 -0.001033005 0.000822005 0.000073036 2 6 0.001406088 -0.000354633 0.000107136 3 6 -0.000323533 -0.000088549 0.000302763 4 6 -0.001712745 -0.002705609 -0.001457591 5 6 0.000119893 0.001113045 0.000637487 6 6 -0.000663753 -0.000883808 -0.000336417 7 1 0.000142470 -0.000332824 -0.000845727 8 1 0.000004697 -0.000137426 -0.000004189 9 1 0.000256292 0.000057236 -0.000338695 10 6 -0.003013441 -0.002073152 0.005765031 11 6 -0.000534542 0.003116305 0.004955017 12 1 -0.000008574 -0.000085682 -0.000035630 13 1 0.000032830 0.000137318 -0.000049157 14 1 -0.000140377 0.000142497 -0.000033586 15 8 0.003507393 -0.001777621 -0.004542629 16 8 0.000285391 -0.000260656 0.000320102 17 16 0.001279091 0.002554060 -0.002336865 18 1 -0.000079550 0.000656937 -0.000272150 19 1 0.000475374 0.000100559 -0.001907937 ------------------------------------------------------------------- Cartesian Forces: Max 0.005765031 RMS 0.001654774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004816140 RMS 0.001034296 Search for a local minimum. Step number 10 out of a maximum of 97 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 7 8 9 10 DE= 7.19D-06 DEPred=-1.49D-04 R=-4.81D-02 Trust test=-4.81D-02 RLast= 1.22D-01 DXMaxT set to 6.00D-01 ITU= -1 1 1 1 1 -1 1 0 1 0 Eigenvalues --- 0.00521 0.01011 0.01419 0.01503 0.01819 Eigenvalues --- 0.02087 0.02094 0.02114 0.02117 0.02122 Eigenvalues --- 0.02327 0.02584 0.03191 0.03595 0.04896 Eigenvalues --- 0.08630 0.11870 0.12260 0.14834 0.15665 Eigenvalues --- 0.15996 0.16000 0.16020 0.16193 0.21191 Eigenvalues --- 0.22001 0.22204 0.22703 0.24367 0.24881 Eigenvalues --- 0.27544 0.31678 0.32482 0.32779 0.33074 Eigenvalues --- 0.33351 0.34873 0.34899 0.34994 0.35001 Eigenvalues --- 0.38859 0.40909 0.41948 0.43682 0.44714 Eigenvalues --- 0.45815 0.48129 0.64480 0.883201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.09852744D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.49128 0.50872 Iteration 1 RMS(Cart)= 0.02455939 RMS(Int)= 0.00028418 Iteration 2 RMS(Cart)= 0.00032896 RMS(Int)= 0.00010142 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010142 Iteration 1 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55150 0.00100 0.00150 0.00007 0.00157 2.55307 R2 2.74598 -0.00036 -0.00170 0.00021 -0.00148 2.74450 R3 2.05964 0.00007 -0.00008 0.00030 0.00022 2.05986 R4 2.77074 -0.00045 -0.00276 0.00260 -0.00016 2.77058 R5 2.05902 -0.00003 -0.00035 0.00056 0.00021 2.05923 R6 2.78138 0.00091 0.00123 0.00015 0.00137 2.78275 R7 2.57287 -0.00014 0.00025 0.00178 0.00203 2.57489 R8 2.76663 0.00062 -0.00233 0.00287 0.00054 2.76717 R9 2.56145 0.00399 0.00604 -0.00571 0.00032 2.56177 R10 2.55130 0.00081 0.00167 -0.00087 0.00080 2.55209 R11 2.06188 -0.00008 -0.00010 0.00023 0.00013 2.06201 R12 2.05579 0.00004 0.00004 0.00000 0.00004 2.05583 R13 2.04351 0.00041 -0.00075 0.00050 -0.00025 2.04326 R14 4.57041 0.00383 0.00000 0.00000 0.00000 4.57041 R15 2.05194 -0.00066 -0.00134 -0.00035 -0.00169 2.05025 R16 2.04840 -0.00018 -0.00129 0.00118 -0.00010 2.04829 R17 4.15740 0.00482 0.00000 0.00000 0.00000 4.15740 R18 2.04393 0.00069 0.00077 -0.00164 -0.00087 2.04305 R19 2.72019 -0.00111 -0.00134 -0.00300 -0.00433 2.71586 R20 2.68728 0.00039 0.00081 -0.00134 -0.00052 2.68676 A1 2.10931 -0.00004 0.00015 -0.00039 -0.00025 2.10906 A2 2.12535 -0.00010 0.00147 -0.00378 -0.00230 2.12306 A3 2.04850 0.00014 -0.00161 0.00414 0.00254 2.05104 A4 2.12484 0.00026 -0.00020 0.00195 0.00174 2.12658 A5 2.11987 0.00001 0.00160 -0.00447 -0.00285 2.11701 A6 2.03829 -0.00026 -0.00131 0.00233 0.00103 2.03933 A7 2.04891 0.00003 0.00018 -0.00202 -0.00182 2.04709 A8 2.10682 -0.00156 -0.00228 -0.00452 -0.00675 2.10007 A9 2.12311 0.00149 0.00103 0.00773 0.00879 2.13190 A10 2.05446 -0.00033 0.00039 -0.00011 0.00027 2.05473 A11 2.11483 0.00197 -0.00025 0.00938 0.00910 2.12393 A12 2.10772 -0.00161 0.00011 -0.00861 -0.00848 2.09924 A13 2.12791 0.00018 -0.00044 0.00139 0.00095 2.12886 A14 2.03599 -0.00006 -0.00144 0.00392 0.00248 2.03847 A15 2.11926 -0.00012 0.00189 -0.00532 -0.00343 2.11584 A16 2.10040 -0.00010 -0.00002 -0.00073 -0.00075 2.09965 A17 2.05247 0.00018 -0.00159 0.00457 0.00299 2.05545 A18 2.13031 -0.00008 0.00161 -0.00385 -0.00224 2.12808 A19 2.13901 -0.00029 0.00193 0.00085 0.00226 2.14127 A20 2.14855 0.00090 0.00145 0.00785 0.00879 2.15734 A21 1.94962 0.00000 0.00106 0.00475 0.00528 1.95489 A22 2.16978 0.00046 -0.00311 0.00373 0.00069 2.17048 A23 1.64669 0.00152 0.00310 0.00139 0.00440 1.65108 A24 2.14258 -0.00051 0.00369 -0.00521 -0.00153 2.14105 A25 1.34334 -0.00121 0.01312 -0.02156 -0.00848 1.33485 A26 1.96849 0.00003 -0.00107 0.00150 0.00040 1.96889 A27 1.78103 -0.00005 -0.01131 0.02095 0.00968 1.79071 A28 2.13688 -0.00240 -0.01312 0.01309 -0.00010 2.13678 A29 2.28589 -0.00007 -0.00622 0.00920 0.00299 2.28887 D1 0.00246 0.00018 0.00208 -0.00189 0.00020 0.00266 D2 3.12273 0.00036 0.00921 -0.01317 -0.00396 3.11877 D3 -3.13173 -0.00002 -0.00141 0.00248 0.00107 -3.13066 D4 -0.01146 0.00017 0.00571 -0.00881 -0.00309 -0.01455 D5 -0.01128 -0.00011 0.00101 -0.00150 -0.00049 -0.01177 D6 3.13444 -0.00010 -0.00017 -0.00077 -0.00095 3.13349 D7 3.12323 0.00007 0.00435 -0.00571 -0.00135 3.12188 D8 -0.01424 0.00008 0.00318 -0.00498 -0.00181 -0.01605 D9 0.02130 -0.00013 -0.00375 0.00111 -0.00265 0.01865 D10 -3.02184 0.00028 0.00708 -0.01276 -0.00565 -3.02749 D11 -3.09993 -0.00030 -0.01057 0.01197 0.00138 -3.09855 D12 0.14012 0.00010 0.00026 -0.00190 -0.00162 0.13850 D13 -0.03568 0.00003 0.00242 0.00278 0.00519 -0.03048 D14 -3.05896 -0.00015 -0.00005 -0.00291 -0.00302 -3.06198 D15 3.00648 -0.00056 -0.00876 0.01604 0.00731 3.01379 D16 -0.01680 -0.00074 -0.01123 0.01035 -0.00090 -0.01771 D17 -0.04244 0.00044 -0.00101 0.03917 0.03821 -0.00423 D18 -2.83598 -0.00181 -0.01842 -0.01110 -0.02957 -2.86555 D19 -3.08134 0.00096 0.01036 0.02530 0.03572 -3.04562 D20 0.40831 -0.00129 -0.00705 -0.02496 -0.03206 0.37625 D21 0.02863 0.00003 0.00048 -0.00618 -0.00569 0.02294 D22 -3.11948 -0.00008 0.00200 -0.00754 -0.00553 -3.12501 D23 3.05242 0.00046 0.00291 0.00077 0.00364 3.05607 D24 -0.09569 0.00035 0.00444 -0.00060 0.00381 -0.09189 D25 -0.26280 -0.00040 -0.00739 0.00584 -0.00156 -0.26436 D26 1.08421 -0.00087 0.01077 -0.01965 -0.00891 1.07531 D27 2.95740 -0.00001 0.00013 0.00545 0.00556 2.96296 D28 3.00069 -0.00068 -0.00995 -0.00065 -0.01061 2.99009 D29 -1.93548 -0.00115 0.00821 -0.02614 -0.01795 -1.95343 D30 -0.06228 -0.00029 -0.00243 -0.00104 -0.00349 -0.06577 D31 -0.00502 0.00000 -0.00227 0.00562 0.00334 -0.00168 D32 3.13226 -0.00001 -0.00104 0.00488 0.00383 3.13609 D33 -3.13978 0.00012 -0.00386 0.00702 0.00314 -3.13664 D34 -0.00250 0.00010 -0.00264 0.00627 0.00363 0.00114 D35 -0.89597 -0.00038 -0.01565 0.00408 -0.01149 -0.90746 D36 1.27258 -0.00017 -0.02016 0.00901 -0.01124 1.26134 D37 -3.07466 -0.00030 -0.01777 0.00407 -0.01369 -3.08834 D38 -1.94185 0.00063 0.02826 -0.00393 0.02433 -1.91752 Item Value Threshold Converged? Maximum Force 0.003995 0.000450 NO RMS Force 0.000806 0.000300 NO Maximum Displacement 0.118986 0.001800 NO RMS Displacement 0.024549 0.001200 NO Predicted change in Energy=-1.508341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.096412 -0.845090 -0.123093 2 6 0 -1.928375 -1.398478 0.270256 3 6 0 -0.798797 -0.580874 0.723140 4 6 0 -0.992455 0.878505 0.757191 5 6 0 -2.280106 1.405739 0.300878 6 6 0 -3.277607 0.595867 -0.115029 7 1 0 0.581204 -2.220394 0.879713 8 1 0 -3.937578 -1.456600 -0.449684 9 1 0 -1.791461 -2.479408 0.287179 10 6 0 0.406861 -1.158624 0.986211 11 6 0 0.019003 1.723973 1.073218 12 1 0 -2.401438 2.490015 0.317507 13 1 0 -4.235748 0.988111 -0.449143 14 1 0 0.947278 1.418942 1.542387 15 8 0 1.283234 1.129733 -0.626369 16 8 0 2.825429 -0.960629 -0.792780 17 16 0 1.603169 -0.243200 -0.905949 18 1 0 -0.055350 2.795328 0.948604 19 1 0 1.196143 -0.671473 1.549082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351026 0.000000 3 C 2.462713 1.466127 0.000000 4 C 2.858726 2.509522 1.472565 0.000000 5 C 2.431530 2.826355 2.513804 1.464324 0.000000 6 C 1.452327 2.438500 2.869102 2.462229 1.350510 7 H 4.052399 2.710160 2.148707 3.477727 4.655210 8 H 1.090031 2.135085 3.463288 3.947533 3.391687 9 H 2.131247 1.089698 2.186293 3.483518 3.915779 10 C 3.688059 2.454271 1.362575 2.482021 3.776960 11 C 4.211538 3.766527 2.470561 1.355631 2.446157 12 H 3.435119 3.917448 3.487600 2.185297 1.091171 13 H 2.182893 3.396662 3.955831 3.462110 2.135762 14 H 4.924540 4.222031 2.778346 2.161288 3.457966 15 O 4.830581 4.184521 3.013669 2.675091 3.692338 16 O 5.960707 4.890849 3.946801 4.512323 5.732562 17 S 4.802207 3.897425 2.921881 3.280475 4.388080 18 H 4.863048 4.642886 3.464432 2.142199 2.701860 19 H 4.610026 3.453483 2.161058 2.796333 4.237585 6 7 8 9 10 6 C 0.000000 7 H 4.879678 0.000000 8 H 2.181783 4.771799 0.000000 9 H 3.439144 2.459212 2.488960 0.000000 10 C 4.226851 1.081246 4.585274 2.658145 0.000000 11 C 3.681330 3.988929 5.299982 4.643711 2.909875 12 H 2.131327 5.603587 4.303960 5.006811 4.652556 13 H 1.087898 5.938299 2.462827 4.305856 5.312488 14 H 4.612389 3.717246 6.008237 4.926801 2.691696 15 O 4.620363 3.739583 5.828998 4.828480 2.933431 16 O 6.334751 3.069330 6.789843 4.978823 3.008900 17 S 5.015133 2.853471 5.690377 4.236472 2.418558 18 H 4.043746 5.056424 5.925015 5.592353 3.981054 19 H 4.938608 1.795930 5.564763 3.713059 1.084945 11 12 13 14 15 11 C 0.000000 12 H 2.648859 0.000000 13 H 4.578426 2.491618 0.000000 14 H 1.083909 3.723094 5.569162 0.000000 15 O 2.200000 4.039565 5.523643 2.213597 0.000000 16 O 4.308720 6.360804 7.333205 3.826593 2.603012 17 S 3.208809 5.000418 5.984793 3.031049 1.437173 18 H 1.081138 2.448598 4.763975 1.803408 2.654535 19 H 2.711138 4.945136 6.021010 2.105187 2.825688 16 17 18 19 16 O 0.000000 17 S 1.421771 0.000000 18 H 5.043662 3.927175 0.000000 19 H 2.867490 2.525126 3.734370 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682484 -1.188874 -0.461033 2 6 0 -1.547171 -1.563568 0.168203 3 6 0 -0.586659 -0.581622 0.680771 4 6 0 -0.918025 0.842360 0.504931 5 6 0 -2.158236 1.171160 -0.200766 6 6 0 -2.995690 0.215502 -0.658222 7 1 0 0.896121 -2.031276 1.243632 8 1 0 -3.399229 -1.921588 -0.831943 9 1 0 -1.314963 -2.614480 0.338809 10 6 0 0.608955 -0.990198 1.190856 11 6 0 -0.054009 1.824011 0.862105 12 1 0 -2.380875 2.230713 -0.336536 13 1 0 -3.919403 0.460676 -1.177999 14 1 0 0.810410 1.676189 1.499119 15 8 0 1.518196 1.194862 -0.542296 16 8 0 3.254464 -0.716882 -0.216290 17 16 0 2.005310 -0.156051 -0.599063 18 1 0 -0.206442 2.860849 0.596416 19 1 0 1.248056 -0.360737 1.801131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9425942 0.6836040 0.5873971 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 336.0185249992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005718 0.000095 0.000814 Ang= -0.66 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) = -0.472656769915E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9999 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 -0.000188457 -0.000009022 0.000267108 2 6 0.000074169 -0.000146771 0.000043120 3 6 0.001240011 -0.000641087 0.000970951 4 6 -0.001535754 -0.002600763 -0.000731008 5 6 -0.000571509 0.000531848 -0.000041864 6 6 -0.000268733 -0.000264164 -0.000222002 7 1 -0.000620102 -0.000532123 0.000728120 8 1 -0.000020205 0.000078552 -0.000036222 9 1 0.000426441 0.000105132 -0.000407853 10 6 -0.002808403 0.000707630 0.002037649 11 6 -0.000428352 0.001539353 0.005658037 12 1 0.000278916 -0.000093200 0.000012841 13 1 -0.000071915 -0.000104590 0.000015591 14 1 -0.000208427 0.000129754 -0.000145175 15 8 0.003346695 -0.000585058 -0.004230117 16 8 0.000444312 -0.000266791 0.000224831 17 16 0.001534249 0.001556090 -0.004298341 18 1 0.000106573 0.000859846 -0.000449536 19 1 -0.000729508 -0.000264635 0.000603872 ------------------------------------------------------------------- Cartesian Forces: Max 0.005658037 RMS 0.001434345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005578428 RMS 0.000971778 Search for a local minimum. Step number 11 out of a maximum of 97 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 7 8 9 10 11 DE= -5.45D-05 DEPred=-1.51D-04 R= 3.61D-01 Trust test= 3.61D-01 RLast= 8.50D-02 DXMaxT set to 6.00D-01 ITU= 0 -1 1 1 1 1 -1 1 0 1 0 Eigenvalues --- 0.00514 0.01322 0.01411 0.01543 0.01822 Eigenvalues --- 0.02078 0.02095 0.02116 0.02121 0.02169 Eigenvalues --- 0.02329 0.02489 0.03106 0.04274 0.05196 Eigenvalues --- 0.09702 0.11937 0.12514 0.14686 0.15693 Eigenvalues --- 0.15992 0.16000 0.16010 0.16350 0.21224 Eigenvalues --- 0.22001 0.22425 0.22679 0.24334 0.25028 Eigenvalues --- 0.28594 0.31641 0.32457 0.32739 0.32890 Eigenvalues --- 0.33527 0.34866 0.34897 0.34994 0.35000 Eigenvalues --- 0.38691 0.41059 0.41641 0.43670 0.45257 Eigenvalues --- 0.45850 0.51083 0.67428 0.882071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-5.68052703D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.43159 0.27912 0.28929 Iteration 1 RMS(Cart)= 0.00939481 RMS(Int)= 0.00005458 Iteration 2 RMS(Cart)= 0.00005680 RMS(Int)= 0.00002405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002405 Iteration 1 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55307 0.00023 -0.00004 0.00020 0.00015 2.55322 R2 2.74450 0.00013 -0.00012 0.00080 0.00068 2.74518 R3 2.05986 -0.00002 -0.00017 0.00015 -0.00002 2.05984 R4 2.77058 -0.00024 -0.00148 0.00121 -0.00028 2.77030 R5 2.05923 -0.00006 -0.00032 0.00010 -0.00021 2.05902 R6 2.78275 -0.00125 -0.00008 -0.00167 -0.00174 2.78100 R7 2.57489 -0.00240 -0.00101 -0.00164 -0.00266 2.57224 R8 2.76717 0.00057 -0.00163 0.00217 0.00054 2.76771 R9 2.56177 0.00285 0.00325 0.00230 0.00557 2.56734 R10 2.55209 0.00058 0.00049 0.00007 0.00057 2.55267 R11 2.06201 -0.00012 -0.00013 -0.00030 -0.00043 2.06158 R12 2.05583 0.00002 0.00000 0.00002 0.00002 2.05585 R13 2.04326 0.00035 -0.00028 0.00173 0.00145 2.04471 R14 4.57041 0.00471 0.00000 0.00000 0.00000 4.57041 R15 2.05025 -0.00034 0.00020 -0.00045 -0.00025 2.05000 R16 2.04829 -0.00028 -0.00067 -0.00009 -0.00076 2.04753 R17 4.15740 0.00558 0.00000 0.00000 0.00000 4.15740 R18 2.04305 0.00090 0.00093 0.00152 0.00245 2.04551 R19 2.71586 0.00047 0.00170 0.00160 0.00330 2.71916 R20 2.68676 0.00053 0.00076 0.00090 0.00166 2.68842 A1 2.10906 -0.00003 0.00022 -0.00002 0.00020 2.10926 A2 2.12306 0.00010 0.00214 -0.00148 0.00067 2.12372 A3 2.05104 -0.00007 -0.00236 0.00151 -0.00084 2.05020 A4 2.12658 -0.00012 -0.00110 0.00022 -0.00089 2.12569 A5 2.11701 0.00033 0.00253 -0.00035 0.00221 2.11922 A6 2.03933 -0.00022 -0.00133 0.00007 -0.00124 2.03808 A7 2.04709 0.00042 0.00114 -0.00002 0.00111 2.04820 A8 2.10007 0.00039 0.00254 -0.00037 0.00220 2.10227 A9 2.13190 -0.00081 -0.00441 0.00066 -0.00371 2.12819 A10 2.05473 0.00014 0.00007 0.00040 0.00045 2.05518 A11 2.12393 -0.00113 -0.00531 0.00141 -0.00388 2.12005 A12 2.09924 0.00100 0.00489 -0.00133 0.00355 2.10279 A13 2.12886 -0.00031 -0.00079 -0.00022 -0.00101 2.12786 A14 2.03847 -0.00011 -0.00223 0.00089 -0.00134 2.03713 A15 2.11584 0.00042 0.00302 -0.00067 0.00235 2.11819 A16 2.09965 -0.00009 0.00041 -0.00017 0.00024 2.09989 A17 2.05545 -0.00007 -0.00260 0.00161 -0.00099 2.05446 A18 2.12808 0.00017 0.00219 -0.00143 0.00076 2.12883 A19 2.14127 -0.00054 -0.00019 -0.00346 -0.00356 2.13771 A20 2.15734 -0.00020 -0.00417 0.00258 -0.00150 2.15584 A21 1.95489 0.00038 -0.00239 0.00051 -0.00179 1.95310 A22 2.17048 -0.00025 -0.00216 0.00278 0.00065 2.17113 A23 1.65108 -0.00023 -0.00073 0.00132 0.00059 1.65167 A24 2.14105 0.00031 0.00297 -0.00390 -0.00093 2.14012 A25 1.33485 0.00052 0.01228 -0.00110 0.01115 1.34600 A26 1.96889 -0.00004 -0.00083 0.00150 0.00064 1.96953 A27 1.79071 -0.00058 -0.01193 -0.00417 -0.01616 1.77455 A28 2.13678 -0.00031 -0.00740 -0.00164 -0.00899 2.12779 A29 2.28887 -0.00015 -0.00523 -0.00026 -0.00549 2.28338 D1 0.00266 0.00012 0.00107 0.00582 0.00688 0.00954 D2 3.11877 0.00014 0.00749 0.00316 0.01063 3.12940 D3 -3.13066 0.00005 -0.00141 0.00369 0.00228 -3.12838 D4 -0.01455 0.00008 0.00501 0.00104 0.00603 -0.00851 D5 -0.01177 0.00008 0.00085 0.00073 0.00158 -0.01019 D6 3.13349 -0.00001 0.00044 -0.00129 -0.00085 3.13264 D7 3.12188 0.00014 0.00324 0.00276 0.00599 3.12787 D8 -0.01605 0.00005 0.00283 0.00073 0.00357 -0.01248 D9 0.01865 -0.00031 -0.00063 -0.01037 -0.01099 0.00766 D10 -3.02749 -0.00039 0.00724 -0.01349 -0.00626 -3.03376 D11 -3.09855 -0.00034 -0.00680 -0.00782 -0.01462 -3.11317 D12 0.13850 -0.00042 0.00107 -0.01094 -0.00990 0.12860 D13 -0.03048 0.00031 -0.00158 0.00852 0.00694 -0.02354 D14 -3.06198 0.00024 0.00169 0.00368 0.00539 -3.05659 D15 3.01379 0.00046 -0.00913 0.01164 0.00250 3.01629 D16 -0.01771 0.00040 -0.00587 0.00680 0.00095 -0.01676 D17 -0.00423 -0.00077 -0.02229 -0.00161 -0.02391 -0.02814 D18 -2.86555 0.00087 0.00634 0.00001 0.00635 -2.85920 D19 -3.04562 -0.00092 -0.01441 -0.00484 -0.01926 -3.06488 D20 0.37625 0.00071 0.01421 -0.00322 0.01101 0.38725 D21 0.02294 -0.00014 0.00351 -0.00256 0.00094 0.02388 D22 -3.12501 -0.00002 0.00428 -0.00321 0.00107 -3.12394 D23 3.05607 -0.00022 -0.00041 0.00238 0.00199 3.05805 D24 -0.09189 -0.00010 0.00036 0.00173 0.00212 -0.08977 D25 -0.26436 0.00023 -0.00331 -0.00341 -0.00673 -0.27109 D26 1.07531 0.00073 0.01119 -0.00406 0.00716 1.08246 D27 2.96296 -0.00005 -0.00309 -0.00938 -0.01244 2.95052 D28 2.99009 0.00023 0.00037 -0.00848 -0.00812 2.98197 D29 -1.95343 0.00072 0.01487 -0.00913 0.00577 -1.94766 D30 -0.06577 -0.00006 0.00060 -0.01446 -0.01383 -0.07960 D31 -0.00168 -0.00006 -0.00319 -0.00226 -0.00543 -0.00712 D32 3.13609 0.00004 -0.00277 -0.00014 -0.00291 3.13318 D33 -3.13664 -0.00018 -0.00398 -0.00158 -0.00555 3.14099 D34 0.00114 -0.00008 -0.00356 0.00053 -0.00303 -0.00189 D35 -0.90746 0.00052 -0.00237 0.00284 0.00050 -0.90696 D36 1.26134 0.00029 -0.00508 0.00547 0.00034 1.26168 D37 -3.08834 0.00042 -0.00232 0.00758 0.00530 -3.08305 D38 -1.91752 0.00035 0.00224 0.00048 0.00272 -1.91480 Item Value Threshold Converged? Maximum Force 0.002841 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.038173 0.001800 NO RMS Displacement 0.009408 0.001200 NO Predicted change in Energy=-7.549207D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.094672 -0.846467 -0.124414 2 6 0 -1.924605 -1.399236 0.264022 3 6 0 -0.798679 -0.580699 0.723785 4 6 0 -0.992232 0.877777 0.757234 5 6 0 -2.280324 1.405457 0.301771 6 6 0 -3.278321 0.594510 -0.111832 7 1 0 0.577311 -2.218089 0.899914 8 1 0 -3.934818 -1.457516 -0.454439 9 1 0 -1.780524 -2.479241 0.268947 10 6 0 0.407302 -1.153269 0.989411 11 6 0 0.024438 1.721061 1.075014 12 1 0 -2.399467 2.489758 0.317674 13 1 0 -4.238154 0.985094 -0.443059 14 1 0 0.948763 1.413936 1.549651 15 8 0 1.281587 1.135315 -0.632755 16 8 0 2.812003 -0.962787 -0.796872 17 16 0 1.591047 -0.241799 -0.912532 18 1 0 -0.042741 2.792950 0.940071 19 1 0 1.189079 -0.665316 1.561727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351108 0.000000 3 C 2.462043 1.465979 0.000000 4 C 2.858421 2.509455 1.471643 0.000000 5 C 2.432275 2.827413 2.513600 1.464607 0.000000 6 C 1.452687 2.439024 2.868448 2.462056 1.350815 7 H 4.051426 2.708221 2.146023 3.473932 4.653379 8 H 1.090020 2.135542 3.463003 3.947222 3.392023 9 H 2.132527 1.089585 2.185260 3.482729 3.916856 10 C 3.687621 2.454481 1.361170 2.477448 3.774025 11 C 4.214222 3.767324 2.469612 1.358576 2.451415 12 H 3.436444 3.918246 3.486425 2.184493 1.090943 13 H 2.182591 3.396690 3.955151 3.462402 2.136487 14 H 4.925574 4.221732 2.777441 2.163990 3.461831 15 O 4.830892 4.184236 3.018678 2.677434 3.692361 16 O 5.945968 4.873545 3.936421 4.502790 5.722533 17 S 4.789856 3.883781 2.916021 3.273362 4.378984 18 H 4.867522 4.644661 3.464063 2.145426 2.709122 19 H 4.607212 3.452203 2.158816 2.790423 4.232298 6 7 8 9 10 6 C 0.000000 7 H 4.878549 0.000000 8 H 2.181554 4.772007 0.000000 9 H 3.440398 2.454731 2.491625 0.000000 10 C 4.225078 1.082014 4.585987 2.657790 0.000000 11 C 3.685910 3.981612 5.302668 4.642216 2.900980 12 H 2.132797 5.600360 4.305164 5.007636 4.647670 13 H 1.087909 5.937395 2.461399 4.306799 5.310821 14 H 4.615216 3.708334 6.009241 4.924027 2.682833 15 O 4.621319 3.753718 5.827989 4.822303 2.938268 16 O 6.323487 3.073876 6.773596 4.952464 3.001613 17 S 5.005125 2.866765 5.676531 4.215393 2.418557 18 H 4.050755 5.049415 5.929535 5.591628 3.972105 19 H 4.934128 1.795372 5.562987 3.712162 1.084813 11 12 13 14 15 11 C 0.000000 12 H 2.653257 0.000000 13 H 4.584308 2.494693 0.000000 14 H 1.083505 3.726366 5.573051 0.000000 15 O 2.200000 4.035839 5.525042 2.225152 0.000000 16 O 4.298548 6.349937 7.322850 3.824480 2.602141 17 S 3.202721 4.989892 5.975387 3.035842 1.438917 18 H 1.082437 2.456311 4.773142 1.804535 2.641095 19 H 2.699643 4.937593 6.016467 2.093129 2.840173 16 17 18 19 16 O 0.000000 17 S 1.422650 0.000000 18 H 5.027136 3.912941 0.000000 19 H 2.878430 2.542224 3.723364 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.678302 -1.189351 -0.460310 2 6 0 -1.541093 -1.563323 0.166102 3 6 0 -0.585327 -0.579786 0.684043 4 6 0 -0.915425 0.843138 0.505001 5 6 0 -2.155359 1.171930 -0.201776 6 6 0 -2.993662 0.215107 -0.656130 7 1 0 0.888750 -2.025529 1.269139 8 1 0 -3.393575 -1.922093 -0.833965 9 1 0 -1.300744 -2.613677 0.327915 10 6 0 0.608970 -0.982743 1.197915 11 6 0 -0.046172 1.823515 0.864151 12 1 0 -2.374995 2.231565 -0.339946 13 1 0 -3.918696 0.458411 -1.174456 14 1 0 0.812952 1.674373 1.507305 15 8 0 1.520664 1.197811 -0.547770 16 8 0 3.244290 -0.723061 -0.215354 17 16 0 1.997196 -0.158783 -0.603013 18 1 0 -0.189073 2.860182 0.587441 19 1 0 1.238837 -0.351620 1.815791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9375985 0.6858112 0.5894078 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 336.0855883285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000735 -0.000273 0.000368 Ang= 0.10 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) = -0.480709448073E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9999 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 -0.000086188 0.000221251 0.000105006 2 6 0.000056023 -0.000021467 0.000017456 3 6 -0.000110598 0.000414751 0.000200117 4 6 0.000222184 -0.000293591 0.000006248 5 6 0.000110636 0.000245857 0.000059957 6 6 -0.000020856 -0.000314152 -0.000079501 7 1 -0.000042883 -0.000146242 -0.000045720 8 1 0.000008975 0.000019358 0.000005429 9 1 0.000140530 0.000051692 -0.000225433 10 6 -0.001999061 -0.001228917 0.003705463 11 6 -0.002901488 0.000772115 0.003857042 12 1 0.000080917 -0.000072663 0.000013288 13 1 -0.000009367 -0.000025284 0.000044826 14 1 -0.000189231 -0.000024626 -0.000297586 15 8 0.003074290 -0.001579387 -0.003878823 16 8 0.000078247 -0.000057864 0.000094078 17 16 0.001857813 0.001966041 -0.003438428 18 1 -0.000111580 0.000171656 -0.000019872 19 1 -0.000158363 -0.000098526 -0.000123549 ------------------------------------------------------------------- Cartesian Forces: Max 0.003878823 RMS 0.001258107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005036901 RMS 0.000718376 Search for a local minimum. Step number 12 out of a maximum of 97 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 7 8 9 10 11 12 DE= -8.05D-05 DEPred=-7.55D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.68D-02 DXNew= 1.0091D+00 1.7044D-01 Trust test= 1.07D+00 RLast= 5.68D-02 DXMaxT set to 6.00D-01 ITU= 1 0 -1 1 1 1 1 -1 1 0 1 0 Eigenvalues --- 0.00536 0.01146 0.01510 0.01657 0.01820 Eigenvalues --- 0.02042 0.02103 0.02114 0.02120 0.02133 Eigenvalues --- 0.02336 0.02598 0.03382 0.04394 0.05330 Eigenvalues --- 0.09510 0.11893 0.12486 0.14740 0.15614 Eigenvalues --- 0.15977 0.16000 0.16008 0.16205 0.21328 Eigenvalues --- 0.22000 0.22550 0.22662 0.24263 0.24974 Eigenvalues --- 0.28550 0.31918 0.32189 0.32602 0.32879 Eigenvalues --- 0.33603 0.34851 0.34898 0.34994 0.35002 Eigenvalues --- 0.39772 0.41332 0.42235 0.43897 0.45405 Eigenvalues --- 0.45912 0.58531 0.66791 0.881611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-5.29517992D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14952 -0.09400 -0.03756 -0.01796 Iteration 1 RMS(Cart)= 0.00617728 RMS(Int)= 0.00001692 Iteration 2 RMS(Cart)= 0.00002233 RMS(Int)= 0.00000497 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000497 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55322 0.00004 0.00006 0.00015 0.00021 2.55344 R2 2.74518 -0.00020 0.00008 -0.00068 -0.00059 2.74459 R3 2.05984 -0.00002 0.00001 -0.00005 -0.00003 2.05981 R4 2.77030 -0.00011 0.00005 -0.00023 -0.00019 2.77011 R5 2.05902 -0.00003 -0.00001 -0.00009 -0.00010 2.05892 R6 2.78100 -0.00062 -0.00023 -0.00164 -0.00187 2.77913 R7 2.57224 -0.00012 -0.00029 -0.00024 -0.00053 2.57171 R8 2.76771 -0.00013 0.00019 -0.00022 -0.00003 2.76768 R9 2.56734 -0.00050 0.00064 -0.00207 -0.00143 2.56590 R10 2.55267 0.00013 0.00007 0.00038 0.00045 2.55312 R11 2.06158 -0.00008 -0.00005 -0.00027 -0.00032 2.06126 R12 2.05585 -0.00001 0.00000 -0.00005 -0.00005 2.05580 R13 2.04471 0.00014 0.00023 0.00046 0.00069 2.04540 R14 4.57041 0.00424 0.00000 0.00000 0.00000 4.57041 R15 2.05000 -0.00022 -0.00008 -0.00114 -0.00122 2.04878 R16 2.04753 -0.00028 -0.00007 -0.00111 -0.00119 2.04634 R17 4.15740 0.00504 0.00000 0.00000 0.00000 4.15740 R18 2.04551 0.00018 0.00029 0.00050 0.00079 2.04630 R19 2.71916 -0.00033 0.00030 -0.00174 -0.00144 2.71772 R20 2.68842 0.00010 0.00019 0.00016 0.00035 2.68877 A1 2.10926 -0.00001 0.00001 0.00005 0.00005 2.10931 A2 2.12372 0.00002 -0.00008 -0.00028 -0.00036 2.12337 A3 2.05020 0.00000 0.00007 0.00024 0.00031 2.05051 A4 2.12569 -0.00004 -0.00003 0.00001 -0.00004 2.12565 A5 2.11922 0.00008 0.00012 0.00015 0.00027 2.11949 A6 2.03808 -0.00004 -0.00008 -0.00013 -0.00021 2.03788 A7 2.04820 0.00004 0.00006 -0.00018 -0.00014 2.04806 A8 2.10227 0.00004 0.00003 -0.00054 -0.00050 2.10177 A9 2.12819 -0.00008 -0.00010 0.00049 0.00039 2.12857 A10 2.05518 0.00017 0.00007 0.00082 0.00088 2.05606 A11 2.12005 -0.00018 -0.00007 0.00004 -0.00002 2.12003 A12 2.10279 0.00001 0.00006 -0.00084 -0.00078 2.10201 A13 2.12786 -0.00012 -0.00008 -0.00052 -0.00061 2.12725 A14 2.03713 -0.00001 -0.00001 0.00010 0.00009 2.03722 A15 2.11819 0.00014 0.00009 0.00042 0.00051 2.11870 A16 2.09989 -0.00003 0.00000 -0.00008 -0.00009 2.09980 A17 2.05446 0.00000 0.00007 0.00024 0.00032 2.05478 A18 2.12883 0.00004 -0.00007 -0.00016 -0.00023 2.12860 A19 2.13771 -0.00010 -0.00048 -0.00129 -0.00178 2.13593 A20 2.15584 0.00005 0.00021 0.00090 0.00110 2.15694 A21 1.95310 0.00005 -0.00001 0.00028 0.00025 1.95335 A22 2.17113 -0.00007 0.00025 -0.00049 -0.00025 2.17088 A23 1.65167 0.00026 0.00022 0.00134 0.00155 1.65322 A24 2.14012 -0.00002 -0.00035 -0.00039 -0.00075 2.13937 A25 1.34600 -0.00019 0.00073 -0.00267 -0.00194 1.34407 A26 1.96953 0.00009 0.00016 0.00094 0.00110 1.97063 A27 1.77455 -0.00010 -0.00148 0.00036 -0.00111 1.77344 A28 2.12779 -0.00006 -0.00089 -0.00194 -0.00283 2.12496 A29 2.28338 -0.00005 -0.00044 -0.00025 -0.00069 2.28269 D1 0.00954 0.00006 0.00097 0.00411 0.00507 0.01461 D2 3.12940 0.00009 0.00104 0.00569 0.00674 3.13614 D3 -3.12838 0.00004 0.00045 0.00213 0.00259 -3.12579 D4 -0.00851 0.00006 0.00053 0.00372 0.00425 -0.00426 D5 -0.01019 0.00004 0.00017 0.00184 0.00201 -0.00818 D6 3.13264 0.00001 -0.00017 0.00022 0.00004 3.13268 D7 3.12787 0.00007 0.00067 0.00373 0.00439 3.13227 D8 -0.01248 0.00003 0.00032 0.00211 0.00243 -0.01005 D9 0.00766 -0.00015 -0.00166 -0.00868 -0.01033 -0.00267 D10 -3.03376 -0.00012 -0.00150 -0.00610 -0.00760 -3.04135 D11 -3.11317 -0.00018 -0.00174 -0.01020 -0.01193 -3.12510 D12 0.12860 -0.00015 -0.00158 -0.00762 -0.00920 0.11940 D13 -0.02354 0.00013 0.00124 0.00743 0.00867 -0.01487 D14 -3.05659 0.00013 0.00064 0.00730 0.00794 -3.04865 D15 3.01629 0.00011 0.00109 0.00475 0.00584 3.02213 D16 -0.01676 0.00011 0.00049 0.00462 0.00510 -0.01166 D17 -0.02814 -0.00001 -0.00142 -0.00115 -0.00256 -0.03071 D18 -2.85920 -0.00001 -0.00004 -0.00075 -0.00080 -2.86000 D19 -3.06488 0.00002 -0.00126 0.00160 0.00034 -3.06454 D20 0.38725 0.00001 0.00011 0.00199 0.00210 0.38935 D21 0.02388 -0.00004 -0.00019 -0.00199 -0.00218 0.02170 D22 -3.12394 -0.00003 -0.00022 -0.00206 -0.00228 -3.12622 D23 3.05805 -0.00005 0.00040 -0.00180 -0.00140 3.05665 D24 -0.08977 -0.00004 0.00037 -0.00187 -0.00150 -0.09127 D25 -0.27109 0.00009 -0.00083 0.00059 -0.00024 -0.27134 D26 1.08246 0.00004 0.00020 -0.00171 -0.00152 1.08095 D27 2.95052 0.00009 -0.00156 -0.00045 -0.00200 2.94851 D28 2.98197 0.00008 -0.00145 0.00035 -0.00110 2.98087 D29 -1.94766 0.00003 -0.00042 -0.00195 -0.00237 -1.95003 D30 -0.07960 0.00008 -0.00218 -0.00069 -0.00286 -0.08247 D31 -0.00712 -0.00004 -0.00055 -0.00279 -0.00334 -0.01046 D32 3.13318 -0.00001 -0.00019 -0.00110 -0.00129 3.13189 D33 3.14099 -0.00006 -0.00052 -0.00271 -0.00323 3.13776 D34 -0.00189 -0.00003 -0.00016 -0.00102 -0.00118 -0.00308 D35 -0.90696 0.00013 -0.00001 -0.00324 -0.00325 -0.91022 D36 1.26168 0.00001 0.00014 -0.00389 -0.00374 1.25794 D37 -3.08305 0.00010 0.00066 -0.00333 -0.00267 -3.08572 D38 -1.91480 0.00017 0.00076 0.00717 0.00793 -1.90687 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.029169 0.001800 NO RMS Displacement 0.006178 0.001200 NO Predicted change in Energy=-8.279754D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.094393 -0.845745 -0.124358 2 6 0 -1.922192 -1.398049 0.258658 3 6 0 -0.798450 -0.579763 0.723862 4 6 0 -0.991968 0.877740 0.756282 5 6 0 -2.281408 1.405882 0.305239 6 6 0 -3.280340 0.594561 -0.106147 7 1 0 0.574655 -2.218031 0.902400 8 1 0 -3.933549 -1.457163 -0.456155 9 1 0 -1.774033 -2.477448 0.253512 10 6 0 0.406535 -1.152557 0.992079 11 6 0 0.024987 1.721007 1.069927 12 1 0 -2.400620 2.489981 0.322684 13 1 0 -4.241681 0.985025 -0.433028 14 1 0 0.950053 1.414455 1.542051 15 8 0 1.280893 1.133375 -0.638109 16 8 0 2.812666 -0.963915 -0.784163 17 16 0 1.591829 -0.244122 -0.910351 18 1 0 -0.042831 2.792897 0.931990 19 1 0 1.186838 -0.666687 1.566948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351220 0.000000 3 C 2.462027 1.465880 0.000000 4 C 2.857642 2.508418 1.470651 0.000000 5 C 2.432143 2.827231 2.513403 1.464592 0.000000 6 C 1.452373 2.438881 2.868402 2.461833 1.351053 7 H 4.049606 2.705738 2.145044 3.472673 4.652574 8 H 1.090002 2.135418 3.462820 3.946476 3.392096 9 H 2.132742 1.089532 2.184995 3.481622 3.916676 10 C 3.687419 2.453802 1.360890 2.476594 3.773911 11 C 4.212489 3.765392 2.468066 1.357818 2.450207 12 H 3.436311 3.917878 3.485860 2.184406 1.090773 13 H 2.182491 3.396690 3.955098 3.462167 2.136546 14 H 4.923715 4.219843 2.775536 2.162624 3.460076 15 O 4.829491 4.179958 3.018853 2.678726 3.695153 16 O 5.944969 4.867734 3.932158 4.498878 5.722965 17 S 4.789615 3.878979 2.914917 3.272957 4.382025 18 H 4.864938 4.642134 3.462529 2.144659 2.707002 19 H 4.606681 3.451460 2.158638 2.790991 4.232752 6 7 8 9 10 6 C 0.000000 7 H 4.877378 0.000000 8 H 2.181458 4.769538 0.000000 9 H 3.440283 2.450446 2.491609 0.000000 10 C 4.225111 1.082377 4.585466 2.656255 0.000000 11 C 3.684727 3.980731 5.300915 4.640046 2.899830 12 H 2.133171 5.599438 4.305393 5.007269 4.647181 13 H 1.087884 5.936331 2.461659 4.306895 5.310942 14 H 4.613568 3.707430 6.007378 4.922183 2.680939 15 O 4.623651 3.755511 5.825324 4.813065 2.940664 16 O 6.325605 3.070179 6.772171 4.940178 2.996680 17 S 5.008809 2.866536 5.675171 4.203730 2.418558 18 H 4.048688 5.048917 5.926858 5.588732 3.971417 19 H 4.934133 1.795288 5.562028 3.710893 1.084166 11 12 13 14 15 11 C 0.000000 12 H 2.652030 0.000000 13 H 4.583121 2.495095 0.000000 14 H 1.082877 3.724329 5.571306 0.000000 15 O 2.200000 4.039436 5.528371 2.222962 0.000000 16 O 4.291574 6.350816 7.327037 3.812773 2.601208 17 S 3.199723 4.993531 5.980676 3.029362 1.438157 18 H 1.082854 2.454014 4.770956 1.805019 2.640354 19 H 2.701483 4.937874 6.016384 2.094717 2.848043 16 17 18 19 16 O 0.000000 17 S 1.422838 0.000000 18 H 5.021223 3.910220 0.000000 19 H 2.873914 2.545504 3.726121 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.677714 -1.189553 -0.460396 2 6 0 -1.536790 -1.563374 0.159559 3 6 0 -0.584231 -0.579700 0.682839 4 6 0 -0.915129 0.842140 0.504816 5 6 0 -2.157969 1.171700 -0.196446 6 6 0 -2.997274 0.214607 -0.649088 7 1 0 0.888157 -2.026064 1.267064 8 1 0 -3.391530 -1.922787 -0.835815 9 1 0 -1.290030 -2.613787 0.310628 10 6 0 0.609394 -0.982506 1.197647 11 6 0 -0.045262 1.822249 0.860325 12 1 0 -2.378720 2.231305 -0.331694 13 1 0 -3.925088 0.458073 -1.162291 14 1 0 0.815594 1.673320 1.500146 15 8 0 1.519769 1.197155 -0.553866 16 8 0 3.243279 -0.720053 -0.207294 17 16 0 1.997413 -0.158462 -0.603401 18 1 0 -0.189227 2.858743 0.581885 19 1 0 1.237708 -0.353617 1.818242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9409781 0.6859791 0.5894772 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 336.1405652405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000105 -0.000123 -0.000223 Ang= -0.03 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) = -0.481642138055E-02 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9999 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 0.000065105 -0.000038343 0.000030779 2 6 -0.000135794 -0.000066202 -0.000016173 3 6 -0.000260345 0.000065521 -0.000167844 4 6 -0.000551794 -0.000138001 -0.000049433 5 6 -0.000201057 -0.000047940 -0.000062572 6 6 0.000121930 0.000078493 -0.000006319 7 1 0.000079897 -0.000037362 -0.000025089 8 1 -0.000016609 0.000023316 -0.000007616 9 1 0.000034499 0.000012288 -0.000081331 10 6 -0.001958967 -0.001775195 0.003691532 11 6 -0.002397931 0.001644315 0.003873682 12 1 0.000029327 -0.000025497 0.000022660 13 1 -0.000030830 -0.000029839 0.000050015 14 1 0.000115847 0.000020277 -0.000086745 15 8 0.002865531 -0.000948692 -0.003734361 16 8 0.000033278 -0.000022867 0.000006229 17 16 0.002176500 0.001182357 -0.003500368 18 1 -0.000033023 0.000048616 0.000110599 19 1 0.000064437 0.000054753 -0.000047646 ------------------------------------------------------------------- Cartesian Forces: Max 0.003873682 RMS 0.001229144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005064533 RMS 0.000720722 Search for a local minimum. Step number 13 out of a maximum of 97 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 7 8 9 10 11 12 13 DE= -9.33D-06 DEPred=-8.28D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 1.0091D+00 9.0971D-02 Trust test= 1.13D+00 RLast= 3.03D-02 DXMaxT set to 6.00D-01 ITU= 1 1 0 -1 1 1 1 1 -1 1 0 1 0 Eigenvalues --- 0.00558 0.00684 0.01524 0.01688 0.01826 Eigenvalues --- 0.01982 0.02102 0.02118 0.02121 0.02131 Eigenvalues --- 0.02403 0.02456 0.03269 0.04527 0.05272 Eigenvalues --- 0.09636 0.11958 0.12722 0.15125 0.15741 Eigenvalues --- 0.15956 0.16001 0.16018 0.16216 0.21238 Eigenvalues --- 0.22005 0.22526 0.22791 0.24624 0.25239 Eigenvalues --- 0.29839 0.31929 0.32160 0.32840 0.32998 Eigenvalues --- 0.34822 0.34889 0.34965 0.34994 0.35136 Eigenvalues --- 0.39966 0.41395 0.43643 0.44010 0.45884 Eigenvalues --- 0.46139 0.62843 0.70346 0.881991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.79772533D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02634 0.25334 -0.10933 -0.08427 -0.08608 Iteration 1 RMS(Cart)= 0.00599983 RMS(Int)= 0.00001463 Iteration 2 RMS(Cart)= 0.00001820 RMS(Int)= 0.00000865 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000865 Iteration 1 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55344 -0.00005 0.00006 -0.00027 -0.00021 2.55323 R2 2.74459 0.00003 0.00021 -0.00025 -0.00004 2.74455 R3 2.05981 0.00000 0.00004 -0.00006 -0.00002 2.05979 R4 2.77011 0.00008 0.00036 0.00007 0.00043 2.77054 R5 2.05892 -0.00001 0.00003 -0.00008 -0.00004 2.05887 R6 2.77913 0.00012 -0.00051 -0.00053 -0.00105 2.77808 R7 2.57171 0.00036 -0.00045 0.00159 0.00113 2.57284 R8 2.76768 0.00006 0.00064 -0.00020 0.00043 2.76811 R9 2.56590 0.00070 0.00055 0.00065 0.00120 2.56710 R10 2.55312 -0.00009 0.00003 -0.00016 -0.00013 2.55299 R11 2.06126 -0.00003 -0.00009 -0.00022 -0.00031 2.06096 R12 2.05580 0.00000 0.00001 -0.00004 -0.00004 2.05576 R13 2.04540 0.00005 0.00051 0.00043 0.00094 2.04634 R14 4.57041 0.00429 0.00000 0.00000 0.00000 4.57041 R15 2.04878 0.00005 -0.00016 -0.00006 -0.00022 2.04855 R16 2.04634 0.00006 -0.00004 -0.00019 -0.00024 2.04610 R17 4.15740 0.00506 0.00000 0.00000 0.00000 4.15740 R18 2.04630 0.00004 0.00043 0.00028 0.00071 2.04701 R19 2.71772 0.00048 0.00037 0.00099 0.00137 2.71909 R20 2.68877 0.00004 0.00025 -0.00004 0.00020 2.68898 A1 2.10931 0.00003 -0.00001 0.00011 0.00009 2.10940 A2 2.12337 0.00001 -0.00046 0.00019 -0.00027 2.12310 A3 2.05051 -0.00005 0.00048 -0.00030 0.00018 2.05069 A4 2.12565 -0.00005 0.00008 -0.00035 -0.00028 2.12537 A5 2.11949 0.00003 -0.00013 0.00036 0.00023 2.11972 A6 2.03788 0.00002 0.00005 0.00002 0.00007 2.03794 A7 2.04806 0.00002 -0.00003 0.00020 0.00015 2.04821 A8 2.10177 0.00011 -0.00016 0.00067 0.00052 2.10228 A9 2.12857 -0.00013 0.00030 -0.00086 -0.00056 2.12801 A10 2.05606 -0.00004 0.00013 0.00017 0.00029 2.05635 A11 2.12003 -0.00012 0.00051 -0.00075 -0.00025 2.11978 A12 2.10201 0.00016 -0.00049 0.00065 0.00016 2.10217 A13 2.12725 -0.00001 -0.00006 -0.00032 -0.00039 2.12686 A14 2.03722 -0.00003 0.00029 -0.00032 -0.00003 2.03719 A15 2.11870 0.00004 -0.00023 0.00064 0.00041 2.11911 A16 2.09980 0.00005 -0.00006 0.00022 0.00016 2.09996 A17 2.05478 -0.00006 0.00051 -0.00040 0.00011 2.05489 A18 2.12860 0.00000 -0.00045 0.00018 -0.00027 2.12833 A19 2.13593 0.00010 -0.00099 0.00068 -0.00033 2.13559 A20 2.15694 -0.00003 0.00086 -0.00037 0.00046 2.15741 A21 1.95335 -0.00003 0.00023 0.00024 0.00044 1.95379 A22 2.17088 0.00005 0.00082 0.00019 0.00100 2.17188 A23 1.65322 0.00017 0.00043 0.00155 0.00196 1.65519 A24 2.13937 -0.00002 -0.00117 -0.00027 -0.00144 2.13792 A25 1.34407 -0.00019 -0.00060 -0.00465 -0.00524 1.33882 A26 1.97063 -0.00003 0.00046 -0.00001 0.00045 1.97108 A27 1.77344 0.00005 -0.00099 0.00427 0.00330 1.77674 A28 2.12496 0.00007 -0.00038 0.00226 0.00185 2.12681 A29 2.28269 0.00000 0.00001 0.00042 0.00042 2.28311 D1 0.01461 0.00001 0.00174 0.00135 0.00309 0.01770 D2 3.13614 0.00002 0.00092 0.00306 0.00398 3.14013 D3 -3.12579 0.00001 0.00113 0.00111 0.00224 -3.12355 D4 -0.00426 0.00002 0.00031 0.00283 0.00314 -0.00112 D5 -0.00818 0.00003 0.00024 0.00179 0.00203 -0.00616 D6 3.13268 0.00003 -0.00037 0.00210 0.00173 3.13442 D7 3.13227 0.00002 0.00083 0.00201 0.00284 3.13510 D8 -0.01005 0.00003 0.00022 0.00233 0.00254 -0.00751 D9 -0.00267 -0.00005 -0.00316 -0.00458 -0.00775 -0.01042 D10 -3.04135 -0.00005 -0.00411 -0.00471 -0.00882 -3.05017 D11 -3.12510 -0.00005 -0.00238 -0.00623 -0.00861 -3.13371 D12 0.11940 -0.00006 -0.00333 -0.00635 -0.00968 0.10973 D13 -0.01487 0.00005 0.00265 0.00474 0.00738 -0.00748 D14 -3.04865 0.00004 0.00121 0.00396 0.00517 -3.04348 D15 3.02213 0.00007 0.00358 0.00496 0.00854 3.03067 D16 -0.01166 0.00006 0.00214 0.00419 0.00632 -0.00533 D17 -0.03071 0.00005 -0.00008 -0.00313 -0.00321 -0.03391 D18 -2.86000 -0.00007 -0.00017 -0.00546 -0.00563 -2.86563 D19 -3.06454 0.00003 -0.00105 -0.00333 -0.00437 -3.06891 D20 0.38935 -0.00009 -0.00113 -0.00566 -0.00680 0.38256 D21 0.02170 -0.00002 -0.00084 -0.00190 -0.00274 0.01896 D22 -3.12622 -0.00003 -0.00104 -0.00269 -0.00373 -3.12995 D23 3.05665 -0.00002 0.00065 -0.00122 -0.00057 3.05608 D24 -0.09127 -0.00003 0.00045 -0.00201 -0.00156 -0.09283 D25 -0.27134 0.00003 -0.00090 0.00060 -0.00030 -0.27163 D26 1.08095 -0.00009 -0.00138 -0.00400 -0.00539 1.07556 D27 2.94851 0.00008 -0.00261 0.00221 -0.00041 2.94810 D28 2.98087 0.00002 -0.00242 -0.00016 -0.00258 2.97829 D29 -1.95003 -0.00010 -0.00290 -0.00476 -0.00767 -1.95770 D30 -0.08247 0.00008 -0.00413 0.00144 -0.00269 -0.08516 D31 -0.01046 -0.00002 -0.00065 -0.00144 -0.00210 -0.01255 D32 3.13189 -0.00003 -0.00002 -0.00177 -0.00179 3.13010 D33 3.13776 -0.00001 -0.00045 -0.00061 -0.00106 3.13670 D34 -0.00308 -0.00002 0.00019 -0.00094 -0.00075 -0.00383 D35 -0.91022 0.00002 0.00074 0.00501 0.00575 -0.90446 D36 1.25794 0.00004 0.00149 0.00513 0.00664 1.26458 D37 -3.08572 -0.00003 0.00209 0.00379 0.00585 -3.07987 D38 -1.90687 0.00001 0.00033 -0.00138 -0.00104 -1.90791 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.027198 0.001800 NO RMS Displacement 0.006000 0.001200 NO Predicted change in Energy=-5.676572D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.094279 -0.845485 -0.125931 2 6 0 -1.920277 -1.397036 0.252233 3 6 0 -0.798362 -0.578282 0.721719 4 6 0 -0.992501 0.878572 0.754376 5 6 0 -2.284099 1.406298 0.308300 6 6 0 -3.282996 0.594351 -0.101703 7 1 0 0.574603 -2.216677 0.909201 8 1 0 -3.932617 -1.457367 -0.458914 9 1 0 -1.768657 -2.475863 0.239119 10 6 0 0.406460 -1.150391 0.995123 11 6 0 0.025259 1.722519 1.066324 12 1 0 -2.404773 2.490008 0.329354 13 1 0 -4.246345 0.984200 -0.423299 14 1 0 0.951394 1.417328 1.536943 15 8 0 1.286266 1.129572 -0.636108 16 8 0 2.812071 -0.973446 -0.780191 17 16 0 1.594056 -0.249195 -0.909314 18 1 0 -0.044449 2.794561 0.927555 19 1 0 1.186238 -0.662224 1.568533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351110 0.000000 3 C 2.461939 1.466106 0.000000 4 C 2.857409 2.508247 1.470095 0.000000 5 C 2.432175 2.827400 2.513342 1.464822 0.000000 6 C 1.452353 2.438831 2.868187 2.461710 1.350983 7 H 4.051218 2.706999 2.145815 3.472802 4.653946 8 H 1.089994 2.135154 3.462692 3.946259 3.392168 9 H 2.132761 1.089508 2.185221 3.481399 3.916841 10 C 3.688483 2.454877 1.361490 2.476236 3.774585 11 C 4.212795 3.765564 2.467952 1.358453 2.451067 12 H 3.436309 3.917881 3.485529 2.184464 1.090611 13 H 2.182528 3.396648 3.954870 3.462018 2.136308 14 H 4.924728 4.221091 2.776453 2.163654 3.460939 15 O 4.832216 4.177896 3.017637 2.681273 3.703511 16 O 5.943855 4.862144 3.930283 4.501071 5.728783 17 S 4.790589 3.875212 2.914144 3.275669 4.389002 18 H 4.864282 4.641581 3.462199 2.144717 2.706804 19 H 4.607345 3.452974 2.159347 2.789948 4.232046 6 7 8 9 10 6 C 0.000000 7 H 4.879024 0.000000 8 H 2.181548 4.771093 0.000000 9 H 3.440290 2.450930 2.491446 0.000000 10 C 4.226019 1.082876 4.586507 2.656981 0.000000 11 C 3.685322 3.980419 5.301208 4.639915 2.898965 12 H 2.133214 5.600517 4.305513 5.007261 4.647450 13 H 1.087864 5.938241 2.461898 4.306944 5.311967 14 H 4.614380 3.707023 6.008400 4.923409 2.680243 15 O 4.631436 3.753908 5.827555 4.806011 2.938231 16 O 6.329943 3.066909 6.769654 4.927405 2.994999 17 S 5.014922 2.866578 5.675091 4.193422 2.418558 18 H 4.048269 5.049363 5.926132 5.587862 3.971213 19 H 4.933834 1.795867 5.562865 3.713224 1.084048 11 12 13 14 15 11 C 0.000000 12 H 2.652776 0.000000 13 H 4.583742 2.495061 0.000000 14 H 1.082751 3.724617 5.571950 0.000000 15 O 2.200000 4.050516 5.538610 2.217452 0.000000 16 O 4.294668 6.359408 7.333552 3.814057 2.602216 17 S 3.201864 5.002817 5.988970 3.028942 1.438880 18 H 1.083231 2.453921 4.770549 1.805499 2.643489 19 H 2.699460 4.936344 6.015901 2.093009 2.842706 16 17 18 19 16 O 0.000000 17 S 1.422945 0.000000 18 H 5.027324 3.914491 0.000000 19 H 2.873447 2.544923 3.724890 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676066 -1.194183 -0.458018 2 6 0 -1.531571 -1.563963 0.157526 3 6 0 -0.583056 -0.576529 0.681700 4 6 0 -0.917310 0.843572 0.500687 5 6 0 -2.164088 1.169011 -0.195975 6 6 0 -3.002017 0.208803 -0.644338 7 1 0 0.890834 -2.017885 1.277238 8 1 0 -3.387706 -1.930147 -0.832199 9 1 0 -1.278121 -2.613466 0.303596 10 6 0 0.610583 -0.974634 1.201694 11 6 0 -0.048052 1.826735 0.851653 12 1 0 -2.388887 2.227720 -0.330263 13 1 0 -3.933374 0.449044 -1.152574 14 1 0 0.814647 1.682255 1.489795 15 8 0 1.521863 1.197109 -0.555094 16 8 0 3.243536 -0.722153 -0.203236 17 16 0 1.999195 -0.159446 -0.602924 18 1 0 -0.195867 2.862128 0.569693 19 1 0 1.237613 -0.341032 1.818575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9424758 0.6854989 0.5888298 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 336.1100414585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001426 -0.000008 -0.000517 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) = -0.482037200084E-02 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9999 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 -0.000007894 -0.000030517 -0.000044793 2 6 0.000180118 -0.000030572 0.000129696 3 6 0.000340843 -0.000505449 -0.000004911 4 6 -0.000175913 0.000558541 0.000098967 5 6 0.000094331 -0.000138516 0.000027735 6 6 0.000030517 0.000088041 0.000009278 7 1 0.000049899 0.000241933 -0.000031642 8 1 -0.000034790 0.000040232 -0.000044033 9 1 0.000002691 0.000008803 0.000021785 10 6 -0.002564619 -0.001849924 0.003254797 11 6 -0.003074047 0.001507561 0.003647535 12 1 0.000019725 0.000031787 -0.000002746 13 1 -0.000050968 -0.000043381 0.000017150 14 1 0.000101326 -0.000015916 -0.000050921 15 8 0.003045272 -0.001522178 -0.003988743 16 8 -0.000042312 0.000091483 -0.000031293 17 16 0.002075221 0.001676037 -0.003271557 18 1 0.000036741 -0.000124025 0.000157730 19 1 -0.000026140 0.000016061 0.000105965 ------------------------------------------------------------------- Cartesian Forces: Max 0.003988743 RMS 0.001269801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005078714 RMS 0.000720227 Search for a local minimum. Step number 14 out of a maximum of 97 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 7 8 9 10 11 12 13 14 DE= -3.95D-06 DEPred=-5.68D-06 R= 6.96D-01 TightC=F SS= 1.41D+00 RLast= 3.12D-02 DXNew= 1.0091D+00 9.3712D-02 Trust test= 6.96D-01 RLast= 3.12D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 0 -1 1 1 1 1 -1 1 0 1 0 Eigenvalues --- 0.00490 0.00653 0.01532 0.01691 0.01813 Eigenvalues --- 0.01971 0.02096 0.02118 0.02123 0.02151 Eigenvalues --- 0.02344 0.02844 0.03343 0.04510 0.05375 Eigenvalues --- 0.09517 0.11992 0.12773 0.15139 0.15809 Eigenvalues --- 0.16001 0.16002 0.16024 0.16309 0.21239 Eigenvalues --- 0.22004 0.22481 0.22719 0.24651 0.25321 Eigenvalues --- 0.29247 0.32160 0.32745 0.32966 0.33007 Eigenvalues --- 0.34837 0.34899 0.34984 0.34997 0.36054 Eigenvalues --- 0.41222 0.42086 0.44332 0.45723 0.46232 Eigenvalues --- 0.48734 0.63928 0.69022 0.881401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.88638197D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82624 0.33207 -0.18147 0.02464 -0.00148 Iteration 1 RMS(Cart)= 0.00315459 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55323 0.00008 0.00007 0.00013 0.00020 2.55343 R2 2.74455 0.00004 -0.00011 0.00000 -0.00011 2.74444 R3 2.05979 0.00002 0.00000 0.00005 0.00005 2.05984 R4 2.77054 -0.00014 -0.00010 -0.00011 -0.00020 2.77033 R5 2.05887 -0.00001 0.00000 -0.00002 -0.00002 2.05885 R6 2.77808 0.00047 -0.00007 0.00065 0.00058 2.77865 R7 2.57284 -0.00039 -0.00022 -0.00085 -0.00107 2.57178 R8 2.76811 -0.00014 -0.00009 0.00002 -0.00007 2.76805 R9 2.56710 -0.00001 -0.00056 0.00079 0.00022 2.56733 R10 2.55299 0.00000 0.00008 -0.00004 0.00004 2.55303 R11 2.06096 0.00003 0.00001 -0.00002 -0.00001 2.06095 R12 2.05576 0.00002 0.00000 0.00005 0.00005 2.05581 R13 2.04634 -0.00023 -0.00009 -0.00035 -0.00044 2.04590 R14 4.57041 0.00431 0.00000 0.00000 0.00000 4.57041 R15 2.04855 0.00004 -0.00015 -0.00015 -0.00030 2.04826 R16 2.04610 0.00007 -0.00013 0.00010 -0.00003 2.04607 R17 4.15740 0.00508 0.00000 0.00000 0.00000 4.15740 R18 2.04701 -0.00015 -0.00006 -0.00021 -0.00027 2.04674 R19 2.71909 -0.00019 -0.00055 -0.00036 -0.00091 2.71818 R20 2.68898 -0.00009 -0.00002 -0.00015 -0.00017 2.68880 A1 2.10940 0.00002 -0.00001 0.00009 0.00007 2.10947 A2 2.12310 0.00005 -0.00003 0.00010 0.00007 2.12317 A3 2.05069 -0.00007 0.00004 -0.00019 -0.00015 2.05054 A4 2.12537 -0.00003 0.00007 -0.00012 -0.00006 2.12531 A5 2.11972 0.00002 -0.00005 0.00006 0.00001 2.11973 A6 2.03794 0.00000 -0.00001 0.00007 0.00005 2.03800 A7 2.04821 0.00001 -0.00008 0.00008 0.00000 2.04821 A8 2.10228 -0.00012 -0.00023 -0.00054 -0.00077 2.10151 A9 2.12801 0.00011 0.00026 0.00061 0.00087 2.12888 A10 2.05635 -0.00006 0.00008 -0.00014 -0.00006 2.05629 A11 2.11978 0.00006 0.00014 0.00027 0.00042 2.12020 A12 2.10217 0.00000 -0.00025 -0.00019 -0.00043 2.10174 A13 2.12686 0.00003 0.00000 0.00001 0.00000 2.12686 A14 2.03719 -0.00004 0.00005 -0.00005 0.00000 2.03720 A15 2.11911 0.00001 -0.00005 0.00005 0.00000 2.11911 A16 2.09996 0.00003 -0.00005 0.00010 0.00005 2.10002 A17 2.05489 -0.00007 0.00006 -0.00017 -0.00012 2.05478 A18 2.12833 0.00004 -0.00001 0.00007 0.00006 2.12839 A19 2.13559 0.00012 -0.00014 0.00034 0.00020 2.13579 A20 2.15741 -0.00010 0.00014 -0.00035 -0.00020 2.15720 A21 1.95379 -0.00002 0.00001 0.00013 0.00014 1.95393 A22 2.17188 0.00001 -0.00023 0.00023 0.00000 2.17188 A23 1.65519 0.00008 -0.00010 0.00059 0.00049 1.65568 A24 2.13792 0.00004 0.00015 0.00021 0.00036 2.13828 A25 1.33882 -0.00010 0.00033 -0.00414 -0.00381 1.33501 A26 1.97108 -0.00005 0.00008 -0.00044 -0.00036 1.97072 A27 1.77674 0.00004 -0.00036 0.00349 0.00313 1.77987 A28 2.12681 -0.00009 -0.00056 0.00022 -0.00034 2.12647 A29 2.28311 -0.00012 -0.00005 0.00042 0.00036 2.28348 D1 0.01770 -0.00003 0.00011 -0.00006 0.00005 0.01774 D2 3.14013 -0.00003 0.00012 0.00010 0.00022 3.14035 D3 -3.12355 -0.00001 -0.00003 0.00027 0.00023 -3.12332 D4 -0.00112 -0.00002 -0.00002 0.00043 0.00041 -0.00071 D5 -0.00616 0.00003 -0.00007 0.00171 0.00164 -0.00452 D6 3.13442 0.00003 -0.00028 0.00170 0.00142 3.13584 D7 3.13510 0.00002 0.00006 0.00140 0.00146 3.13656 D8 -0.00751 0.00001 -0.00014 0.00138 0.00124 -0.00627 D9 -0.01042 0.00000 -0.00004 -0.00238 -0.00241 -0.01283 D10 -3.05017 -0.00002 0.00047 -0.00398 -0.00351 -3.05368 D11 -3.13371 0.00000 -0.00005 -0.00253 -0.00258 -3.13629 D12 0.10973 -0.00002 0.00045 -0.00413 -0.00368 0.10605 D13 -0.00748 0.00002 -0.00006 0.00318 0.00311 -0.00437 D14 -3.04348 0.00005 0.00023 0.00373 0.00395 -3.03953 D15 3.03067 0.00003 -0.00061 0.00473 0.00412 3.03479 D16 -0.00533 0.00006 -0.00031 0.00528 0.00496 -0.00037 D17 -0.03391 0.00007 0.00076 0.00239 0.00315 -0.03076 D18 -2.86563 0.00009 0.00066 0.00189 0.00255 -2.86308 D19 -3.06891 0.00006 0.00131 0.00075 0.00206 -3.06685 D20 0.38256 0.00007 0.00121 0.00025 0.00146 0.38402 D21 0.01896 -0.00002 0.00010 -0.00170 -0.00159 0.01737 D22 -3.12995 0.00000 0.00025 -0.00155 -0.00129 -3.13124 D23 3.05608 -0.00004 -0.00016 -0.00221 -0.00237 3.05371 D24 -0.09283 -0.00002 -0.00001 -0.00206 -0.00207 -0.09491 D25 -0.27163 0.00002 0.00017 0.00118 0.00134 -0.27029 D26 1.07556 -0.00005 0.00052 -0.00347 -0.00295 1.07261 D27 2.94810 0.00006 0.00005 0.00126 0.00131 2.94942 D28 2.97829 0.00005 0.00045 0.00174 0.00218 2.98047 D29 -1.95770 -0.00002 0.00080 -0.00291 -0.00211 -1.95981 D30 -0.08516 0.00009 0.00033 0.00183 0.00216 -0.08300 D31 -0.01255 0.00000 -0.00003 -0.00077 -0.00081 -0.01336 D32 3.13010 0.00000 0.00018 -0.00076 -0.00058 3.12952 D33 3.13670 -0.00002 -0.00019 -0.00092 -0.00112 3.13558 D34 -0.00383 -0.00002 0.00002 -0.00091 -0.00089 -0.00472 D35 -0.90446 -0.00001 -0.00154 -0.00024 -0.00178 -0.90625 D36 1.26458 -0.00001 -0.00177 0.00010 -0.00166 1.26291 D37 -3.07987 -0.00008 -0.00158 -0.00150 -0.00309 -3.08296 D38 -1.90791 -0.00008 0.00141 -0.00101 0.00040 -1.90751 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.012366 0.001800 NO RMS Displacement 0.003154 0.001200 NO Predicted change in Energy=-2.453810D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093770 -0.845211 -0.126810 2 6 0 -1.919144 -1.396632 0.249988 3 6 0 -0.798024 -0.577952 0.721161 4 6 0 -0.992475 0.879161 0.754186 5 6 0 -2.285014 1.406494 0.310495 6 6 0 -3.283822 0.594334 -0.099371 7 1 0 0.573572 -2.216732 0.908568 8 1 0 -3.931746 -1.457031 -0.460901 9 1 0 -1.766516 -2.475269 0.234247 10 6 0 0.405298 -1.150877 0.996649 11 6 0 0.025652 1.723910 1.063271 12 1 0 -2.406396 2.490093 0.332930 13 1 0 -4.248104 0.983799 -0.418717 14 1 0 0.953704 1.419241 1.530399 15 8 0 1.285994 1.127501 -0.638444 16 8 0 2.814151 -0.973857 -0.776241 17 16 0 1.595400 -0.251319 -0.906998 18 1 0 -0.045187 2.795891 0.925728 19 1 0 1.183423 -0.664100 1.573180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351218 0.000000 3 C 2.461896 1.465998 0.000000 4 C 2.857456 2.508418 1.470401 0.000000 5 C 2.432180 2.827550 2.513526 1.464786 0.000000 6 C 1.452295 2.438922 2.868225 2.461698 1.351005 7 H 4.049997 2.705536 2.145227 3.472879 4.653706 8 H 1.090020 2.135317 3.462695 3.946332 3.392131 9 H 2.132852 1.089496 2.185149 3.481619 3.916981 10 C 3.687691 2.453757 1.360926 2.476613 3.774749 11 C 4.212774 3.765825 2.468613 1.358572 2.450836 12 H 3.436291 3.918025 3.485754 2.184429 1.090606 13 H 2.182423 3.396714 3.954925 3.462047 2.136386 14 H 4.925051 4.221593 2.777084 2.163748 3.460870 15 O 4.830703 4.175340 3.016658 2.681886 3.705458 16 O 5.944900 4.861683 3.930236 4.501808 5.731365 17 S 4.790586 3.873290 2.913086 3.276372 4.391838 18 H 4.864084 4.641722 3.462864 2.144909 2.706614 19 H 4.606207 3.451573 2.158585 2.790508 4.232232 6 7 8 9 10 6 C 0.000000 7 H 4.878270 0.000000 8 H 2.181423 4.769746 0.000000 9 H 3.440346 2.448992 2.491638 0.000000 10 C 4.225710 1.082646 4.585643 2.655569 0.000000 11 C 3.685145 3.981559 5.301177 4.640286 2.900512 12 H 2.133228 5.600515 4.305420 5.007395 4.647882 13 H 1.087890 5.937477 2.461607 4.306946 5.311708 14 H 4.614461 3.708299 6.008813 4.924106 2.681632 15 O 4.632288 3.752957 5.825473 4.802016 2.939415 16 O 6.332665 3.066515 6.770525 4.925224 2.996172 17 S 5.017389 2.864134 5.674687 4.189376 2.418558 18 H 4.048017 5.050698 5.925826 5.588045 3.973027 19 H 4.933291 1.795632 5.561580 3.711497 1.083891 11 12 13 14 15 11 C 0.000000 12 H 2.652412 0.000000 13 H 4.583562 2.495152 0.000000 14 H 1.082734 3.724369 5.572025 0.000000 15 O 2.200000 4.053883 5.540322 2.213461 0.000000 16 O 4.293888 6.362650 7.337280 3.809038 2.601914 17 S 3.201187 5.006708 5.992534 3.023814 1.438401 18 H 1.083088 2.453616 4.770295 1.805152 2.646167 19 H 2.702412 4.936998 6.015372 2.096404 2.848093 16 17 18 19 16 O 0.000000 17 S 1.422854 0.000000 18 H 5.028271 3.916107 0.000000 19 H 2.876630 2.547822 3.728299 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.675297 -1.194976 -0.458570 2 6 0 -1.529543 -1.564213 0.155189 3 6 0 -0.582390 -0.576351 0.680717 4 6 0 -0.917860 0.843866 0.500382 5 6 0 -2.166357 1.168540 -0.193477 6 6 0 -3.003868 0.207783 -0.641513 7 1 0 0.891203 -2.017580 1.275175 8 1 0 -3.386166 -1.931267 -0.833648 9 1 0 -1.274082 -2.613594 0.298513 10 6 0 0.609934 -0.974667 1.202089 11 6 0 -0.048241 1.827945 0.848333 12 1 0 -2.392679 2.227115 -0.326216 13 1 0 -3.936796 0.447386 -1.147220 14 1 0 0.817183 1.684156 1.482903 15 8 0 1.521014 1.195998 -0.558111 16 8 0 3.244983 -0.719817 -0.200984 17 16 0 1.999890 -0.159651 -0.601572 18 1 0 -0.198020 2.863257 0.567666 19 1 0 1.234877 -0.342065 1.821831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9438786 0.6853478 0.5886029 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 336.1089099799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000147 -0.000007 -0.000193 Ang= 0.03 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) = -0.482266590330E-02 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9999 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 0.000067152 -0.000135310 0.000018388 2 6 -0.000074442 0.000034614 -0.000034331 3 6 -0.000200264 -0.000082081 -0.000025389 4 6 0.000019389 0.000550552 0.000072986 5 6 0.000027531 -0.000174845 0.000027341 6 6 0.000044220 0.000142699 -0.000001706 7 1 0.000064367 0.000082930 0.000038046 8 1 -0.000013726 0.000033369 -0.000037647 9 1 -0.000016704 0.000002856 0.000031066 10 6 -0.002026867 -0.001905425 0.003339781 11 6 -0.003196679 0.001246866 0.003736585 12 1 0.000008118 0.000032363 0.000014877 13 1 -0.000032661 -0.000034480 0.000007764 14 1 0.000075113 -0.000002552 0.000044584 15 8 0.002992573 -0.001202946 -0.003975438 16 8 -0.000007359 0.000045704 -0.000003506 17 16 0.002149790 0.001373153 -0.003411423 18 1 0.000018511 -0.000083316 0.000095282 19 1 0.000101937 0.000075848 0.000062738 ------------------------------------------------------------------- Cartesian Forces: Max 0.003975438 RMS 0.001252984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005198351 RMS 0.000726863 Search for a local minimum. Step number 15 out of a maximum of 97 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 7 8 9 10 11 12 13 14 15 DE= -2.29D-06 DEPred=-2.45D-06 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 1.0091D+00 4.5046D-02 Trust test= 9.35D-01 RLast= 1.50D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 0 -1 1 1 1 1 -1 1 0 1 0 Eigenvalues --- 0.00527 0.00650 0.01526 0.01687 0.01773 Eigenvalues --- 0.01993 0.02094 0.02117 0.02132 0.02153 Eigenvalues --- 0.02346 0.02806 0.03509 0.04641 0.05366 Eigenvalues --- 0.09616 0.11998 0.12704 0.14879 0.15728 Eigenvalues --- 0.15992 0.16001 0.16014 0.16268 0.21174 Eigenvalues --- 0.22002 0.22623 0.22895 0.24654 0.25762 Eigenvalues --- 0.29893 0.32257 0.32628 0.32902 0.33303 Eigenvalues --- 0.34881 0.34899 0.34991 0.34999 0.37200 Eigenvalues --- 0.41417 0.41990 0.44994 0.45670 0.46248 Eigenvalues --- 0.52056 0.70119 0.71486 0.881611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.08846764D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01809 0.04279 -0.11498 0.03024 0.02386 Iteration 1 RMS(Cart)= 0.00103592 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000085 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55343 -0.00005 -0.00002 0.00003 0.00000 2.55343 R2 2.74444 0.00007 0.00001 0.00010 0.00011 2.74455 R3 2.05984 0.00000 0.00000 0.00002 0.00002 2.05986 R4 2.77033 0.00003 0.00004 -0.00008 -0.00004 2.77030 R5 2.05885 -0.00001 0.00001 -0.00003 -0.00003 2.05882 R6 2.77865 0.00022 0.00009 0.00038 0.00047 2.77913 R7 2.57178 0.00030 0.00014 0.00025 0.00039 2.57217 R8 2.76805 -0.00009 0.00001 -0.00023 -0.00022 2.76783 R9 2.56733 -0.00023 0.00002 -0.00038 -0.00035 2.56697 R10 2.55303 -0.00003 -0.00005 0.00006 0.00001 2.55304 R11 2.06095 0.00003 0.00001 0.00006 0.00007 2.06102 R12 2.05581 0.00001 0.00000 0.00005 0.00005 2.05587 R13 2.04590 -0.00007 -0.00002 -0.00024 -0.00027 2.04564 R14 4.57041 0.00431 0.00000 0.00000 0.00000 4.57041 R15 2.04826 0.00014 0.00005 0.00029 0.00034 2.04860 R16 2.04607 0.00008 0.00007 0.00017 0.00023 2.04630 R17 4.15740 0.00520 0.00000 0.00000 0.00000 4.15740 R18 2.04674 -0.00010 -0.00006 -0.00017 -0.00023 2.04651 R19 2.71818 0.00019 0.00007 0.00029 0.00035 2.71854 R20 2.68880 -0.00003 -0.00005 -0.00001 -0.00006 2.68874 A1 2.10947 0.00000 0.00000 0.00001 0.00001 2.10949 A2 2.12317 0.00004 -0.00001 0.00029 0.00028 2.12345 A3 2.05054 -0.00004 0.00001 -0.00030 -0.00029 2.05025 A4 2.12531 0.00000 0.00000 -0.00005 -0.00004 2.12527 A5 2.11973 0.00000 -0.00005 0.00011 0.00006 2.11979 A6 2.03800 0.00001 0.00005 -0.00006 -0.00001 2.03799 A7 2.04821 -0.00002 -0.00001 0.00004 0.00004 2.04825 A8 2.10151 0.00007 -0.00001 0.00016 0.00015 2.10166 A9 2.12888 -0.00006 0.00005 -0.00025 -0.00020 2.12867 A10 2.05629 -0.00004 -0.00004 -0.00005 -0.00009 2.05619 A11 2.12020 -0.00006 0.00009 -0.00039 -0.00031 2.11989 A12 2.10174 0.00009 -0.00004 0.00049 0.00045 2.10219 A13 2.12686 0.00004 0.00003 0.00004 0.00008 2.12693 A14 2.03720 -0.00003 0.00003 -0.00021 -0.00018 2.03701 A15 2.11911 0.00000 -0.00006 0.00017 0.00011 2.11922 A16 2.10002 0.00002 0.00001 0.00002 0.00003 2.10005 A17 2.05478 -0.00005 0.00001 -0.00032 -0.00030 2.05447 A18 2.12839 0.00003 -0.00002 0.00030 0.00027 2.12867 A19 2.13579 0.00012 0.00016 0.00051 0.00068 2.13647 A20 2.15720 -0.00006 0.00000 -0.00053 -0.00052 2.15668 A21 1.95393 -0.00005 0.00006 -0.00024 -0.00018 1.95375 A22 2.17188 0.00002 0.00006 -0.00007 -0.00001 2.17187 A23 1.65568 0.00015 0.00003 0.00076 0.00079 1.65647 A24 2.13828 0.00000 -0.00002 0.00032 0.00030 2.13858 A25 1.33501 -0.00006 -0.00055 -0.00055 -0.00110 1.33391 A26 1.97072 -0.00003 -0.00005 -0.00034 -0.00040 1.97033 A27 1.77987 -0.00002 0.00070 0.00091 0.00161 1.78148 A28 2.12647 0.00000 0.00047 -0.00044 0.00004 2.12650 A29 2.28348 -0.00009 0.00020 -0.00046 -0.00026 2.28322 D1 0.01774 -0.00002 -0.00025 -0.00040 -0.00065 0.01709 D2 3.14035 -0.00002 -0.00037 -0.00012 -0.00049 3.13986 D3 -3.12332 -0.00002 -0.00005 -0.00069 -0.00074 -3.12406 D4 -0.00071 -0.00002 -0.00018 -0.00041 -0.00059 -0.00129 D5 -0.00452 0.00001 0.00001 0.00077 0.00078 -0.00374 D6 3.13584 0.00002 0.00015 0.00082 0.00097 3.13681 D7 3.13656 0.00001 -0.00018 0.00105 0.00087 3.13743 D8 -0.00627 0.00002 -0.00004 0.00110 0.00106 -0.00520 D9 -0.01283 0.00001 0.00031 -0.00080 -0.00049 -0.01333 D10 -3.05368 0.00001 -0.00004 -0.00025 -0.00029 -3.05397 D11 -3.13629 0.00001 0.00042 -0.00107 -0.00065 -3.13693 D12 0.10605 0.00001 0.00008 -0.00052 -0.00044 0.10561 D13 -0.00437 0.00001 -0.00013 0.00161 0.00148 -0.00289 D14 -3.03953 -0.00001 -0.00017 0.00115 0.00097 -3.03855 D15 3.03479 0.00002 0.00022 0.00108 0.00130 3.03609 D16 -0.00037 0.00000 0.00018 0.00061 0.00079 0.00042 D17 -0.03076 0.00000 0.00057 -0.00090 -0.00033 -0.03109 D18 -2.86308 -0.00002 -0.00041 0.00022 -0.00019 -2.86326 D19 -3.06685 0.00000 0.00021 -0.00034 -0.00013 -3.06698 D20 0.38402 -0.00002 -0.00076 0.00078 0.00001 0.38403 D21 0.01737 -0.00002 -0.00010 -0.00131 -0.00141 0.01596 D22 -3.13124 -0.00001 -0.00015 -0.00081 -0.00096 -3.13221 D23 3.05371 -0.00001 -0.00005 -0.00091 -0.00096 3.05274 D24 -0.09491 0.00000 -0.00010 -0.00041 -0.00051 -0.09542 D25 -0.27029 -0.00003 0.00018 -0.00015 0.00003 -0.27026 D26 1.07261 0.00000 -0.00047 -0.00029 -0.00076 1.07184 D27 2.94942 0.00007 0.00040 0.00144 0.00184 2.95126 D28 2.98047 -0.00004 0.00014 -0.00059 -0.00045 2.98002 D29 -1.95981 -0.00001 -0.00051 -0.00073 -0.00125 -1.96106 D30 -0.08300 0.00006 0.00036 0.00100 0.00136 -0.08165 D31 -0.01336 0.00001 0.00017 0.00012 0.00029 -0.01307 D32 3.12952 0.00000 0.00002 0.00007 0.00009 3.12961 D33 3.13558 0.00000 0.00022 -0.00040 -0.00018 3.13540 D34 -0.00472 -0.00001 0.00007 -0.00046 -0.00038 -0.00510 D35 -0.90625 0.00000 0.00048 -0.00045 0.00003 -0.90621 D36 1.26291 -0.00001 0.00057 -0.00067 -0.00010 1.26282 D37 -3.08296 -0.00005 0.00032 -0.00125 -0.00094 -3.08390 D38 -1.90751 -0.00003 -0.00055 0.00075 0.00020 -1.90731 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.003287 0.001800 NO RMS Displacement 0.001036 0.001200 YES Predicted change in Energy=-6.865793D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093864 -0.845142 -0.127285 2 6 0 -1.919213 -1.396542 0.249470 3 6 0 -0.798271 -0.577832 0.720949 4 6 0 -0.992696 0.879542 0.753748 5 6 0 -2.285657 1.406591 0.311327 6 6 0 -3.284363 0.594380 -0.098714 7 1 0 0.574363 -2.216239 0.909307 8 1 0 -3.931690 -1.456673 -0.462311 9 1 0 -1.766367 -2.475129 0.233334 10 6 0 0.405268 -1.150610 0.996820 11 6 0 0.025753 1.723896 1.062025 12 1 0 -2.407234 2.490192 0.334479 13 1 0 -4.249091 0.983466 -0.417267 14 1 0 0.954108 1.418954 1.528660 15 8 0 1.286783 1.126739 -0.638918 16 8 0 2.815013 -0.974654 -0.775034 17 16 0 1.596267 -0.252370 -0.906889 18 1 0 -0.045119 2.795951 0.926039 19 1 0 1.183002 -0.663075 1.573581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351218 0.000000 3 C 2.461850 1.465978 0.000000 4 C 2.857562 2.508643 1.470651 0.000000 5 C 2.432258 2.827660 2.513571 1.464672 0.000000 6 C 1.452353 2.438983 2.868202 2.461655 1.351012 7 H 4.050966 2.706513 2.145689 3.473289 4.654266 8 H 1.090030 2.135488 3.462771 3.946440 3.392082 9 H 2.132874 1.089483 2.185112 3.481840 3.917077 10 C 3.687933 2.454023 1.361134 2.476874 3.774951 11 C 4.212651 3.765670 2.468461 1.358384 2.450887 12 H 3.436442 3.918174 3.485812 2.184238 1.090645 13 H 2.182303 3.396661 3.954914 3.462107 2.136576 14 H 4.924871 4.221293 2.776757 2.163677 3.460943 15 O 4.831165 4.175475 3.016993 2.682657 3.707238 16 O 5.945686 4.862149 3.930809 4.502652 5.733005 17 S 4.791293 3.873615 2.913691 3.277449 4.393807 18 H 4.864349 4.641871 3.462904 2.144810 2.707065 19 H 4.606265 3.451809 2.158632 2.790243 4.231832 6 7 8 9 10 6 C 0.000000 7 H 4.879083 0.000000 8 H 2.181296 4.771037 0.000000 9 H 3.440415 2.450098 2.491947 0.000000 10 C 4.225939 1.082504 4.586059 2.655797 0.000000 11 C 3.685104 3.981075 5.301035 4.640068 2.900185 12 H 2.133333 5.600968 4.305413 5.007529 4.648043 13 H 1.087918 5.938318 2.461107 4.306864 5.311966 14 H 4.614423 3.707079 6.008678 4.923691 2.680810 15 O 4.633638 3.752339 5.825604 4.801666 2.939222 16 O 6.334167 3.065787 6.771126 4.925167 2.996214 17 S 5.019032 2.863501 5.675060 4.189042 2.418557 18 H 4.048423 5.050355 5.926023 5.588096 3.972808 19 H 4.933064 1.795555 5.561900 3.711951 1.084073 11 12 13 14 15 11 C 0.000000 12 H 2.652539 0.000000 13 H 4.583758 2.495553 0.000000 14 H 1.082857 3.724545 5.572213 0.000000 15 O 2.200000 4.056139 5.542162 2.212342 0.000000 16 O 4.293825 6.364593 7.339197 3.807800 2.601898 17 S 3.201369 5.009058 5.994601 3.022845 1.438587 18 H 1.082966 2.454184 4.771054 1.804917 2.647512 19 H 2.701582 4.936422 6.015165 2.095056 2.847694 16 17 18 19 16 O 0.000000 17 S 1.422822 0.000000 18 H 5.029063 3.917402 0.000000 19 H 2.876897 2.547979 3.727259 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.675272 -1.195469 -0.458693 2 6 0 -1.529337 -1.564324 0.154960 3 6 0 -0.582599 -0.576116 0.680529 4 6 0 -0.918399 0.844231 0.499785 5 6 0 -2.167637 1.168315 -0.192774 6 6 0 -3.004824 0.207236 -0.640746 7 1 0 0.892237 -2.016312 1.276075 8 1 0 -3.385728 -1.931785 -0.834531 9 1 0 -1.273331 -2.613591 0.298039 10 6 0 0.610012 -0.973857 1.202225 11 6 0 -0.048500 1.828128 0.846820 12 1 0 -2.394538 2.226875 -0.324960 13 1 0 -3.938392 0.446203 -1.145633 14 1 0 0.817425 1.684347 1.480918 15 8 0 1.521390 1.195800 -0.558741 16 8 0 3.245669 -0.719387 -0.199864 17 16 0 2.000604 -0.159952 -0.601446 18 1 0 -0.198852 2.863605 0.567541 19 1 0 1.234369 -0.340290 1.821890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9444370 0.6850858 0.5883800 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 336.0952686982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000151 0.000013 -0.000068 Ang= 0.02 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) = -0.482358145507E-02 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9999 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 0.000062860 -0.000090180 0.000018353 2 6 -0.000059087 0.000051372 -0.000036606 3 6 0.000015501 -0.000084912 -0.000019488 4 6 -0.000024460 0.000205323 0.000067395 5 6 -0.000023690 -0.000124520 -0.000042904 6 6 0.000046134 0.000113151 0.000008888 7 1 0.000018288 0.000040043 0.000023125 8 1 0.000002849 0.000012558 -0.000015398 9 1 -0.000015835 -0.000003115 0.000025355 10 6 -0.002176258 -0.001693224 0.003342883 11 6 -0.003068217 0.001341543 0.003945323 12 1 -0.000013325 0.000016920 0.000017104 13 1 -0.000005395 -0.000011640 0.000012835 14 1 0.000051650 0.000002834 0.000011824 15 8 0.003023794 -0.001351461 -0.004028258 16 8 0.000027472 0.000021136 -0.000001403 17 16 0.002063496 0.001544155 -0.003365290 18 1 0.000024035 -0.000030162 0.000016547 19 1 0.000050187 0.000040178 0.000019714 ------------------------------------------------------------------- Cartesian Forces: Max 0.004028258 RMS 0.001262444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005200299 RMS 0.000723415 Search for a local minimum. Step number 16 out of a maximum of 97 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 7 8 9 10 11 12 13 14 15 16 DE= -9.16D-07 DEPred=-6.87D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 5.63D-03 DXMaxT set to 6.00D-01 ITU= 0 1 1 1 1 0 -1 1 1 1 1 -1 1 0 1 0 Eigenvalues --- 0.00550 0.00660 0.01401 0.01703 0.01753 Eigenvalues --- 0.01992 0.02050 0.02113 0.02122 0.02179 Eigenvalues --- 0.02365 0.03087 0.03651 0.04492 0.05306 Eigenvalues --- 0.09567 0.11717 0.12509 0.14204 0.15556 Eigenvalues --- 0.15972 0.16002 0.16015 0.16200 0.19815 Eigenvalues --- 0.21996 0.22521 0.22689 0.24316 0.25399 Eigenvalues --- 0.29478 0.31767 0.32343 0.32795 0.33068 Eigenvalues --- 0.34843 0.34903 0.34996 0.35016 0.38079 Eigenvalues --- 0.40923 0.41561 0.43955 0.45938 0.46829 Eigenvalues --- 0.52280 0.70173 0.70892 0.883711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.59444290D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38334 -0.33543 -0.06610 -0.02294 0.04114 Iteration 1 RMS(Cart)= 0.00069425 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55343 -0.00007 0.00001 -0.00018 -0.00018 2.55325 R2 2.74455 0.00004 0.00006 0.00008 0.00015 2.74470 R3 2.05986 0.00000 0.00001 -0.00002 -0.00001 2.05985 R4 2.77030 0.00001 -0.00002 0.00003 0.00001 2.77030 R5 2.05882 0.00000 -0.00001 0.00000 -0.00001 2.05881 R6 2.77913 0.00009 0.00031 0.00010 0.00040 2.77953 R7 2.57217 0.00001 0.00010 -0.00005 0.00006 2.57223 R8 2.76783 -0.00002 -0.00009 0.00001 -0.00008 2.76775 R9 2.56697 -0.00004 -0.00009 -0.00003 -0.00011 2.56686 R10 2.55304 -0.00008 -0.00001 -0.00018 -0.00019 2.55285 R11 2.06102 0.00002 0.00005 0.00004 0.00008 2.06110 R12 2.05587 0.00000 0.00003 -0.00002 0.00000 2.05587 R13 2.04564 -0.00004 -0.00017 -0.00006 -0.00023 2.04541 R14 4.57041 0.00429 0.00000 0.00000 0.00000 4.57041 R15 2.04860 0.00006 0.00017 0.00014 0.00031 2.04891 R16 2.04630 0.00005 0.00014 0.00007 0.00021 2.04652 R17 4.15740 0.00520 0.00000 0.00000 0.00000 4.15740 R18 2.04651 -0.00003 -0.00015 0.00000 -0.00015 2.04636 R19 2.71854 0.00002 0.00013 -0.00013 -0.00001 2.71853 R20 2.68874 0.00001 -0.00005 0.00005 0.00000 2.68875 A1 2.10949 0.00000 0.00000 -0.00001 0.00000 2.10949 A2 2.12345 0.00001 0.00013 0.00007 0.00020 2.12365 A3 2.05025 -0.00001 -0.00013 -0.00006 -0.00020 2.05005 A4 2.12527 0.00001 -0.00001 0.00004 0.00003 2.12530 A5 2.11979 -0.00001 0.00001 -0.00002 -0.00002 2.11977 A6 2.03799 0.00000 0.00001 -0.00002 -0.00002 2.03797 A7 2.04825 -0.00001 0.00002 -0.00002 0.00000 2.04824 A8 2.10166 0.00003 0.00003 0.00016 0.00019 2.10185 A9 2.12867 -0.00001 -0.00004 -0.00013 -0.00017 2.12850 A10 2.05619 -0.00003 -0.00008 -0.00008 -0.00016 2.05603 A11 2.11989 -0.00001 -0.00009 -0.00022 -0.00032 2.11958 A12 2.10219 0.00004 0.00018 0.00026 0.00044 2.10262 A13 2.12693 0.00003 0.00006 0.00008 0.00014 2.12708 A14 2.03701 -0.00001 -0.00007 -0.00004 -0.00011 2.03690 A15 2.11922 -0.00002 0.00001 -0.00005 -0.00003 2.11919 A16 2.10005 0.00000 0.00001 -0.00001 0.00000 2.10005 A17 2.05447 -0.00001 -0.00014 -0.00006 -0.00020 2.05427 A18 2.12867 0.00001 0.00012 0.00007 0.00019 2.12886 A19 2.13647 0.00004 0.00035 0.00019 0.00054 2.13701 A20 2.15668 -0.00003 -0.00026 -0.00003 -0.00029 2.15639 A21 1.95375 -0.00002 -0.00008 -0.00009 -0.00017 1.95357 A22 2.17187 0.00002 -0.00001 0.00014 0.00013 2.17200 A23 1.65647 0.00008 0.00023 0.00022 0.00045 1.65692 A24 2.13858 0.00000 0.00019 0.00006 0.00024 2.13882 A25 1.33391 -0.00003 -0.00043 -0.00009 -0.00052 1.33339 A26 1.97033 -0.00002 -0.00022 -0.00017 -0.00040 1.96993 A27 1.78148 -0.00004 0.00075 -0.00050 0.00025 1.78173 A28 2.12650 -0.00003 0.00008 -0.00070 -0.00062 2.12589 A29 2.28322 -0.00008 -0.00006 -0.00044 -0.00050 2.28272 D1 0.01709 -0.00001 -0.00051 -0.00006 -0.00058 0.01651 D2 3.13986 -0.00002 -0.00053 -0.00023 -0.00076 3.13910 D3 -3.12406 -0.00001 -0.00042 -0.00015 -0.00057 -3.12463 D4 -0.00129 -0.00001 -0.00044 -0.00032 -0.00076 -0.00205 D5 -0.00374 0.00000 0.00026 0.00029 0.00055 -0.00320 D6 3.13681 0.00001 0.00041 0.00055 0.00096 3.13777 D7 3.13743 0.00000 0.00017 0.00037 0.00054 3.13797 D8 -0.00520 0.00001 0.00032 0.00063 0.00096 -0.00425 D9 -0.01333 0.00001 0.00026 -0.00021 0.00005 -0.01328 D10 -3.05397 0.00000 0.00019 -0.00024 -0.00004 -3.05402 D11 -3.13693 0.00001 0.00028 -0.00005 0.00023 -3.13670 D12 0.10561 0.00001 0.00021 -0.00008 0.00013 0.10574 D13 -0.00289 0.00000 0.00022 0.00027 0.00049 -0.00240 D14 -3.03855 0.00000 0.00014 0.00076 0.00090 -3.03765 D15 3.03609 0.00001 0.00030 0.00031 0.00061 3.03670 D16 0.00042 0.00001 0.00022 0.00081 0.00102 0.00144 D17 -0.03109 0.00000 0.00019 -0.00058 -0.00039 -0.03148 D18 -2.86326 -0.00001 0.00019 -0.00087 -0.00068 -2.86394 D19 -3.06698 -0.00001 0.00011 -0.00062 -0.00050 -3.06748 D20 0.38403 -0.00002 0.00011 -0.00090 -0.00079 0.38324 D21 0.01596 -0.00001 -0.00048 -0.00005 -0.00053 0.01542 D22 -3.13221 -0.00001 -0.00027 -0.00049 -0.00076 -3.13297 D23 3.05274 -0.00001 -0.00041 -0.00058 -0.00099 3.05175 D24 -0.09542 -0.00001 -0.00021 -0.00102 -0.00122 -0.09664 D25 -0.27026 0.00000 0.00009 0.00001 0.00010 -0.27016 D26 1.07184 0.00001 -0.00027 0.00004 -0.00023 1.07161 D27 2.95126 0.00002 0.00086 -0.00040 0.00046 2.95172 D28 2.98002 0.00000 0.00002 0.00054 0.00056 2.98058 D29 -1.96106 0.00001 -0.00034 0.00057 0.00023 -1.96083 D30 -0.08165 0.00002 0.00079 0.00013 0.00092 -0.08072 D31 -0.01307 0.00000 0.00025 -0.00022 0.00003 -0.01304 D32 3.12961 -0.00001 0.00009 -0.00050 -0.00040 3.12921 D33 3.13540 0.00001 0.00003 0.00024 0.00027 3.13567 D34 -0.00510 0.00000 -0.00013 -0.00004 -0.00016 -0.00527 D35 -0.90621 -0.00001 -0.00004 -0.00062 -0.00066 -0.90687 D36 1.26282 0.00000 -0.00008 -0.00052 -0.00060 1.26222 D37 -3.08390 -0.00002 -0.00050 -0.00062 -0.00113 -3.08502 D38 -1.90731 -0.00003 -0.00021 -0.00030 -0.00051 -1.90782 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002588 0.001800 NO RMS Displacement 0.000694 0.001200 YES Predicted change in Energy=-2.656914D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093748 -0.845119 -0.127868 2 6 0 -1.919301 -1.396525 0.249176 3 6 0 -0.798444 -0.577895 0.721009 4 6 0 -0.992856 0.879695 0.753882 5 6 0 -2.285944 1.406547 0.311740 6 6 0 -3.284464 0.594438 -0.098625 7 1 0 0.574769 -2.216007 0.910429 8 1 0 -3.931432 -1.456403 -0.463681 9 1 0 -1.766555 -2.475123 0.233204 10 6 0 0.405090 -1.150544 0.997315 11 6 0 0.026021 1.723672 1.061508 12 1 0 -2.407802 2.490145 0.335616 13 1 0 -4.249460 0.983307 -0.416642 14 1 0 0.954763 1.418503 1.527484 15 8 0 1.286650 1.126461 -0.639713 16 8 0 2.815367 -0.974268 -0.774888 17 16 0 1.596093 -0.252853 -0.906650 18 1 0 -0.044496 2.795745 0.926104 19 1 0 1.182741 -0.662332 1.573922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351124 0.000000 3 C 2.461792 1.465981 0.000000 4 C 2.857659 2.508825 1.470866 0.000000 5 C 2.432243 2.827641 2.513597 1.464629 0.000000 6 C 1.452430 2.438969 2.868181 2.461627 1.350912 7 H 4.051593 2.707247 2.145927 3.473517 4.654567 8 H 1.090024 2.135514 3.462785 3.946522 3.391960 9 H 2.132774 1.089477 2.185101 3.482028 3.917052 10 C 3.687979 2.454183 1.361163 2.476970 3.774969 11 C 4.212632 3.765607 2.468379 1.358324 2.451103 12 H 3.436470 3.918202 3.485890 2.184162 1.090689 13 H 2.182247 3.396550 3.954885 3.462128 2.136602 14 H 4.924898 4.221220 2.776642 2.163792 3.461265 15 O 4.830839 4.175369 3.017286 2.683123 3.707713 16 O 5.945836 4.862519 3.931215 4.502986 5.733447 17 S 4.790814 3.873231 2.913543 3.277604 4.394120 18 H 4.864636 4.642009 3.462939 2.144830 2.707656 19 H 4.606285 3.452051 2.158630 2.789899 4.231446 6 7 8 9 10 6 C 0.000000 7 H 4.879597 0.000000 8 H 2.181234 4.771899 0.000000 9 H 3.440402 2.451034 2.492013 0.000000 10 C 4.225974 1.082382 4.586227 2.656015 0.000000 11 C 3.685159 3.980580 5.300992 4.639967 2.899816 12 H 2.133262 5.601249 4.305295 5.007551 4.648098 13 H 1.087920 5.938847 2.460801 4.306722 5.312008 14 H 4.614581 3.706051 6.008720 4.923520 2.680153 15 O 4.633671 3.752573 5.824994 4.801610 2.939687 16 O 6.334518 3.066348 6.771160 4.925731 2.996868 17 S 5.019029 2.863364 5.674354 4.188694 2.418557 18 H 4.048854 5.049890 5.926258 5.588170 3.972454 19 H 4.932830 1.795483 5.562116 3.712423 1.084236 11 12 13 14 15 11 C 0.000000 12 H 2.652903 0.000000 13 H 4.583973 2.495628 0.000000 14 H 1.082969 3.725024 5.572518 0.000000 15 O 2.200000 4.057077 5.542451 2.211828 0.000000 16 O 4.293214 6.365286 7.339770 3.806326 2.601598 17 S 3.200847 5.009834 5.994889 3.021546 1.438582 18 H 1.082888 2.455052 4.771752 1.804708 2.647686 19 H 2.700663 4.935940 6.014921 2.093801 2.847939 16 17 18 19 16 O 0.000000 17 S 1.422825 0.000000 18 H 5.028438 3.917201 0.000000 19 H 2.877443 2.547895 3.726134 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.675019 -1.195494 -0.459102 2 6 0 -1.529298 -1.564303 0.154770 3 6 0 -0.582698 -0.576110 0.680625 4 6 0 -0.918560 0.844448 0.499909 5 6 0 -2.167982 1.168307 -0.192331 6 6 0 -3.004938 0.207283 -0.640552 7 1 0 0.892567 -2.015780 1.277237 8 1 0 -3.385228 -1.931663 -0.835678 9 1 0 -1.273383 -2.613565 0.298010 10 6 0 0.609856 -0.973634 1.202694 11 6 0 -0.048111 1.827979 0.846362 12 1 0 -2.395308 2.226903 -0.323862 13 1 0 -3.938859 0.446029 -1.144896 14 1 0 0.818350 1.683982 1.479870 15 8 0 1.521398 1.195530 -0.559571 16 8 0 3.246001 -0.718791 -0.199805 17 16 0 2.000457 -0.160303 -0.601230 18 1 0 -0.198246 2.863569 0.567686 19 1 0 1.234099 -0.339394 1.822072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9445902 0.6850444 0.5883803 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 336.0933786985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pre_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000046 -0.000008 -0.000003 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) = -0.482385777900E-02 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9999 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 -0.000025588 -0.000004732 -0.000012820 2 6 0.000032435 0.000010811 0.000009056 3 6 0.000050109 -0.000020307 0.000014825 4 6 0.000025399 0.000013016 0.000008638 5 6 0.000028105 -0.000002485 0.000015236 6 6 -0.000025956 0.000005860 -0.000009962 7 1 -0.000008027 -0.000003530 0.000003880 8 1 0.000003619 -0.000003055 -0.000003012 9 1 -0.000002252 -0.000010348 0.000010881 10 6 -0.002166820 -0.001572745 0.003364800 11 6 -0.003029981 0.001370648 0.004023292 12 1 -0.000008622 0.000007657 0.000008552 13 1 0.000005336 0.000003708 -0.000001361 14 1 0.000000454 0.000002814 0.000003270 15 8 0.002996122 -0.001346901 -0.004023127 16 8 0.000029528 -0.000008202 0.000008136 17 16 0.002089737 0.001550076 -0.003407619 18 1 0.000006032 0.000004001 -0.000012447 19 1 0.000000370 0.000003712 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.004023292 RMS 0.001264250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005220097 RMS 0.000725226 Search for a local minimum. Step number 17 out of a maximum of 97 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 7 8 9 10 11 12 13 14 15 16 17 DE= -2.76D-07 DEPred=-2.66D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.31D-03 DXMaxT set to 6.00D-01 ITU= 0 0 1 1 1 1 0 -1 1 1 1 1 -1 1 0 1 0 Eigenvalues --- 0.00537 0.00653 0.01397 0.01707 0.01713 Eigenvalues --- 0.01996 0.02001 0.02114 0.02120 0.02169 Eigenvalues --- 0.02442 0.02895 0.03710 0.04559 0.05300 Eigenvalues --- 0.09135 0.11509 0.12314 0.14532 0.15504 Eigenvalues --- 0.15989 0.16002 0.16026 0.16311 0.18728 Eigenvalues --- 0.21994 0.22265 0.22687 0.24509 0.25376 Eigenvalues --- 0.30717 0.31588 0.32439 0.32784 0.33023 Eigenvalues --- 0.34827 0.34904 0.34998 0.35042 0.38187 Eigenvalues --- 0.40349 0.41540 0.43679 0.45923 0.48113 Eigenvalues --- 0.52387 0.70892 0.72323 0.885261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.47526043D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98761 0.08552 -0.10511 0.00920 0.02278 Iteration 1 RMS(Cart)= 0.00019466 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55325 0.00003 0.00000 0.00005 0.00005 2.55331 R2 2.74470 0.00001 0.00001 0.00002 0.00003 2.74473 R3 2.05985 0.00000 0.00000 0.00000 0.00000 2.05984 R4 2.77030 -0.00001 -0.00001 -0.00004 -0.00004 2.77026 R5 2.05881 0.00001 0.00000 0.00002 0.00002 2.05884 R6 2.77953 -0.00001 0.00004 -0.00001 0.00003 2.77956 R7 2.57223 -0.00006 0.00004 -0.00013 -0.00010 2.57213 R8 2.76775 0.00000 -0.00002 -0.00003 -0.00006 2.76769 R9 2.56686 -0.00004 -0.00006 -0.00003 -0.00009 2.56677 R10 2.55285 0.00002 0.00001 0.00002 0.00003 2.55288 R11 2.06110 0.00001 0.00001 0.00002 0.00003 2.06114 R12 2.05587 0.00000 0.00000 -0.00001 -0.00001 2.05586 R13 2.04541 0.00000 -0.00002 0.00000 -0.00002 2.04538 R14 4.57041 0.00430 0.00000 0.00000 0.00000 4.57041 R15 2.04891 0.00000 0.00004 0.00002 0.00005 2.04896 R16 2.04652 0.00000 0.00002 0.00001 0.00003 2.04655 R17 4.15740 0.00522 0.00000 0.00000 0.00000 4.15740 R18 2.04636 0.00001 -0.00002 0.00002 0.00000 2.04636 R19 2.71853 0.00005 0.00002 0.00018 0.00021 2.71873 R20 2.68875 0.00003 0.00000 0.00006 0.00005 2.68880 A1 2.10949 -0.00001 0.00000 -0.00002 -0.00002 2.10946 A2 2.12365 0.00000 0.00002 0.00000 0.00002 2.12366 A3 2.05005 0.00001 -0.00002 0.00002 0.00001 2.05006 A4 2.12530 0.00001 0.00000 0.00002 0.00003 2.12533 A5 2.11977 0.00000 0.00000 -0.00001 -0.00001 2.11976 A6 2.03797 0.00000 0.00000 -0.00001 -0.00002 2.03795 A7 2.04824 0.00000 0.00000 -0.00001 -0.00001 2.04823 A8 2.10185 -0.00001 0.00002 -0.00002 0.00000 2.10185 A9 2.12850 0.00001 -0.00003 0.00003 0.00001 2.12851 A10 2.05603 0.00000 -0.00001 0.00001 0.00000 2.05603 A11 2.11958 0.00001 -0.00003 0.00001 -0.00002 2.11956 A12 2.10262 -0.00002 0.00004 -0.00001 0.00003 2.10265 A13 2.12708 0.00001 0.00001 0.00003 0.00004 2.12711 A14 2.03690 0.00000 -0.00001 0.00001 0.00000 2.03690 A15 2.11919 -0.00001 0.00000 -0.00004 -0.00004 2.11915 A16 2.10005 -0.00001 0.00000 -0.00003 -0.00003 2.10002 A17 2.05427 0.00001 -0.00002 0.00003 0.00001 2.05429 A18 2.12886 0.00000 0.00002 -0.00001 0.00001 2.12888 A19 2.13701 -0.00001 0.00004 -0.00002 0.00002 2.13704 A20 2.15639 0.00000 -0.00004 -0.00001 -0.00005 2.15634 A21 1.95357 0.00001 -0.00003 0.00002 -0.00001 1.95357 A22 2.17200 0.00000 -0.00003 0.00004 0.00002 2.17202 A23 1.65692 0.00004 -0.00001 0.00021 0.00020 1.65712 A24 2.13882 0.00000 0.00004 -0.00001 0.00003 2.13885 A25 1.33339 -0.00001 0.00017 -0.00001 0.00015 1.33355 A26 1.96993 0.00000 -0.00002 -0.00003 -0.00006 1.96988 A27 1.78173 -0.00003 -0.00006 -0.00020 -0.00027 1.78146 A28 2.12589 0.00000 -0.00002 -0.00021 -0.00023 2.12566 A29 2.28272 -0.00002 -0.00003 -0.00023 -0.00027 2.28245 D1 0.01651 -0.00001 -0.00011 -0.00024 -0.00035 0.01616 D2 3.13910 -0.00001 -0.00012 -0.00025 -0.00037 3.13872 D3 -3.12463 0.00000 -0.00011 -0.00014 -0.00024 -3.12488 D4 -0.00205 0.00000 -0.00012 -0.00015 -0.00027 -0.00232 D5 -0.00320 0.00000 -0.00005 0.00015 0.00011 -0.00309 D6 3.13777 0.00000 -0.00003 0.00024 0.00022 3.13799 D7 3.13797 0.00000 -0.00005 0.00006 0.00000 3.13797 D8 -0.00425 0.00000 -0.00003 0.00015 0.00012 -0.00413 D9 -0.01328 0.00000 0.00022 0.00005 0.00026 -0.01301 D10 -3.05402 0.00000 0.00029 -0.00003 0.00027 -3.05375 D11 -3.13670 0.00001 0.00023 0.00006 0.00029 -3.13642 D12 0.10574 0.00000 0.00030 -0.00002 0.00029 0.10603 D13 -0.00240 0.00000 -0.00017 0.00022 0.00005 -0.00234 D14 -3.03765 0.00000 -0.00018 0.00017 -0.00001 -3.03766 D15 3.03670 0.00000 -0.00024 0.00029 0.00005 3.03675 D16 0.00144 0.00000 -0.00026 0.00025 -0.00001 0.00143 D17 -0.03148 -0.00001 -0.00005 -0.00006 -0.00011 -0.03159 D18 -2.86394 0.00000 0.00004 -0.00002 0.00002 -2.86392 D19 -3.06748 -0.00001 0.00003 -0.00014 -0.00011 -3.06759 D20 0.38324 0.00000 0.00012 -0.00009 0.00003 0.38326 D21 0.01542 -0.00001 0.00002 -0.00031 -0.00029 0.01513 D22 -3.13297 -0.00001 0.00007 -0.00039 -0.00032 -3.13329 D23 3.05175 0.00000 0.00003 -0.00027 -0.00023 3.05152 D24 -0.09664 0.00000 0.00008 -0.00034 -0.00026 -0.09690 D25 -0.27016 0.00000 -0.00004 -0.00027 -0.00030 -0.27047 D26 1.07161 0.00001 0.00016 -0.00014 0.00002 1.07163 D27 2.95172 0.00000 0.00010 -0.00025 -0.00016 2.95156 D28 2.98058 -0.00001 -0.00005 -0.00032 -0.00037 2.98021 D29 -1.96083 0.00001 0.00015 -0.00019 -0.00004 -1.96087 D30 -0.08072 0.00000 0.00008 -0.00030 -0.00022 -0.08094 D31 -0.01304 0.00001 0.00009 0.00013 0.00022 -0.01282 D32 3.12921 0.00000 0.00007 0.00003 0.00011 3.12931 D33 3.13567 0.00001 0.00004 0.00021 0.00025 3.13592 D34 -0.00527 0.00000 0.00002 0.00011 0.00013 -0.00513 D35 -0.90687 0.00000 -0.00006 0.00015 0.00009 -0.90679 D36 1.26222 0.00000 -0.00010 0.00015 0.00005 1.26227 D37 -3.08502 0.00000 -0.00009 0.00015 0.00006 -3.08496 D38 -1.90782 0.00001 0.00003 0.00014 0.00018 -1.90764 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000789 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-3.988162D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3511 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4524 -DE/DX = 0.0 ! ! R3 R(1,8) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.466 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4709 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3612 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.4646 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3583 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3509 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0907 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0879 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0824 -DE/DX = 0.0 ! ! R14 R(10,17) 2.4186 -DE/DX = 0.0043 ! ! R15 R(10,19) 1.0842 -DE/DX = 0.0 ! ! R16 R(11,14) 1.083 -DE/DX = 0.0 ! ! R17 R(11,15) 2.2 -DE/DX = 0.0052 ! ! R18 R(11,18) 1.0829 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4386 -DE/DX = 0.0001 ! ! R20 R(16,17) 1.4228 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8646 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6759 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.4594 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.7707 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4538 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.7671 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.3556 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4271 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.9541 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.8021 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.4427 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4714 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.8724 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.7058 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4205 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.3239 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.7012 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.9748 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.4419 -DE/DX = 0.0 ! ! A20 A(3,10,19) 123.5519 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.9314 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.4465 -DE/DX = 0.0 ! ! A23 A(4,11,15) 94.9347 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.5453 -DE/DX = 0.0 ! ! A25 A(14,11,15) 76.3979 -DE/DX = 0.0 ! ! A26 A(14,11,18) 112.8688 -DE/DX = 0.0 ! ! A27 A(15,11,18) 102.0855 -DE/DX = 0.0 ! ! A28 A(11,15,17) 121.8043 -DE/DX = 0.0 ! ! A29 A(15,17,16) 130.79 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.9462 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8569 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.0283 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1176 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1831 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7809 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7924 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2435 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.7607 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.9823 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.7199 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.0585 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1374 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0445 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 173.9898 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0828 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.8036 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -164.0918 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.7538 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 21.9579 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.8836 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -179.5061 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.8525 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.5371 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -15.4791 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 61.3989 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 169.1209 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 170.7747 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -112.3472 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -4.6252 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.7472 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.2903 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.6607 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3018 -DE/DX = 0.0 ! ! D35 D(4,11,15,17) -51.96 -DE/DX = 0.0 ! ! D36 D(14,11,15,17) 72.3197 -DE/DX = 0.0 ! ! D37 D(18,11,15,17) -176.7587 -DE/DX = 0.0 ! ! D38 D(11,15,17,16) -109.31 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093748 -0.845119 -0.127868 2 6 0 -1.919301 -1.396525 0.249176 3 6 0 -0.798444 -0.577895 0.721009 4 6 0 -0.992856 0.879695 0.753882 5 6 0 -2.285944 1.406547 0.311740 6 6 0 -3.284464 0.594438 -0.098625 7 1 0 0.574769 -2.216007 0.910429 8 1 0 -3.931432 -1.456403 -0.463681 9 1 0 -1.766555 -2.475123 0.233204 10 6 0 0.405090 -1.150544 0.997315 11 6 0 0.026021 1.723672 1.061508 12 1 0 -2.407802 2.490145 0.335616 13 1 0 -4.249460 0.983307 -0.416642 14 1 0 0.954763 1.418503 1.527484 15 8 0 1.286650 1.126461 -0.639713 16 8 0 2.815367 -0.974268 -0.774888 17 16 0 1.596093 -0.252853 -0.906650 18 1 0 -0.044496 2.795745 0.926104 19 1 0 1.182741 -0.662332 1.573922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351124 0.000000 3 C 2.461792 1.465981 0.000000 4 C 2.857659 2.508825 1.470866 0.000000 5 C 2.432243 2.827641 2.513597 1.464629 0.000000 6 C 1.452430 2.438969 2.868181 2.461627 1.350912 7 H 4.051593 2.707247 2.145927 3.473517 4.654567 8 H 1.090024 2.135514 3.462785 3.946522 3.391960 9 H 2.132774 1.089477 2.185101 3.482028 3.917052 10 C 3.687979 2.454183 1.361163 2.476970 3.774969 11 C 4.212632 3.765607 2.468379 1.358324 2.451103 12 H 3.436470 3.918202 3.485890 2.184162 1.090689 13 H 2.182247 3.396550 3.954885 3.462128 2.136602 14 H 4.924898 4.221220 2.776642 2.163792 3.461265 15 O 4.830839 4.175369 3.017286 2.683123 3.707713 16 O 5.945836 4.862519 3.931215 4.502986 5.733447 17 S 4.790814 3.873231 2.913543 3.277604 4.394120 18 H 4.864636 4.642009 3.462939 2.144830 2.707656 19 H 4.606285 3.452051 2.158630 2.789899 4.231446 6 7 8 9 10 6 C 0.000000 7 H 4.879597 0.000000 8 H 2.181234 4.771899 0.000000 9 H 3.440402 2.451034 2.492013 0.000000 10 C 4.225974 1.082382 4.586227 2.656015 0.000000 11 C 3.685159 3.980580 5.300992 4.639967 2.899816 12 H 2.133262 5.601249 4.305295 5.007551 4.648098 13 H 1.087920 5.938847 2.460801 4.306722 5.312008 14 H 4.614581 3.706051 6.008720 4.923520 2.680153 15 O 4.633671 3.752573 5.824994 4.801610 2.939687 16 O 6.334518 3.066348 6.771160 4.925731 2.996868 17 S 5.019029 2.863364 5.674354 4.188694 2.418557 18 H 4.048854 5.049890 5.926258 5.588170 3.972454 19 H 4.932830 1.795483 5.562116 3.712423 1.084236 11 12 13 14 15 11 C 0.000000 12 H 2.652903 0.000000 13 H 4.583973 2.495628 0.000000 14 H 1.082969 3.725024 5.572518 0.000000 15 O 2.200000 4.057077 5.542451 2.211828 0.000000 16 O 4.293214 6.365286 7.339770 3.806326 2.601598 17 S 3.200847 5.009834 5.994889 3.021546 1.438582 18 H 1.082888 2.455052 4.771752 1.804708 2.647686 19 H 2.700663 4.935940 6.014921 2.093801 2.847939 16 17 18 19 16 O 0.000000 17 S 1.422825 0.000000 18 H 5.028438 3.917201 0.000000 19 H 2.877443 2.547895 3.726134 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.675019 -1.195494 -0.459102 2 6 0 -1.529298 -1.564303 0.154770 3 6 0 -0.582698 -0.576110 0.680625 4 6 0 -0.918560 0.844448 0.499909 5 6 0 -2.167982 1.168307 -0.192331 6 6 0 -3.004938 0.207283 -0.640552 7 1 0 0.892567 -2.015780 1.277237 8 1 0 -3.385228 -1.931663 -0.835678 9 1 0 -1.273383 -2.613565 0.298010 10 6 0 0.609856 -0.973634 1.202694 11 6 0 -0.048111 1.827979 0.846362 12 1 0 -2.395308 2.226903 -0.323862 13 1 0 -3.938859 0.446029 -1.144896 14 1 0 0.818350 1.683982 1.479870 15 8 0 1.521398 1.195530 -0.559571 16 8 0 3.246001 -0.718791 -0.199805 17 16 0 2.000457 -0.160303 -0.601230 18 1 0 -0.198246 2.863569 0.567686 19 1 0 1.234099 -0.339394 1.822072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9445902 0.6850444 0.5883803 ********************************************************************** 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 -- -1.17384 -1.10099 -1.08785 -1.01860 -0.99323 Alpha occ. eigenvalues -- -0.90622 -0.84621 -0.77402 -0.74333 -0.71740 Alpha occ. eigenvalues -- -0.63617 -0.61313 -0.59483 -0.55764 -0.54324 Alpha occ. eigenvalues -- -0.54070 -0.53173 -0.52156 -0.51076 -0.49607 Alpha occ. eigenvalues -- -0.48387 -0.45618 -0.44078 -0.43462 -0.42920 Alpha occ. eigenvalues -- -0.40290 -0.38571 -0.34493 -0.31606 Alpha virt. eigenvalues -- -0.03806 -0.01121 0.02321 0.03196 0.03886 Alpha virt. eigenvalues -- 0.08961 0.10379 0.13748 0.13956 0.15342 Alpha virt. eigenvalues -- 0.16462 0.18165 0.18832 0.19217 0.20428 Alpha virt. eigenvalues -- 0.20814 0.21123 0.21378 0.21565 0.22081 Alpha virt. eigenvalues -- 0.22110 0.22255 0.23373 0.28750 0.29671 Alpha virt. eigenvalues -- 0.30197 0.30842 0.33905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.066704 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.247641 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.818725 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.098867 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.087104 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.208015 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.824679 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857695 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840554 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.513433 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150585 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854511 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.846470 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846986 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.629876 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.620003 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.813066 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850727 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.824361 Mulliken charges: 1 1 C -0.066704 2 C -0.247641 3 C 0.181275 4 C -0.098867 5 C -0.087104 6 C -0.208015 7 H 0.175321 8 H 0.142305 9 H 0.159446 10 C -0.513433 11 C -0.150585 12 H 0.145489 13 H 0.153530 14 H 0.153014 15 O -0.629876 16 O -0.620003 17 S 1.186934 18 H 0.149273 19 H 0.175639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.075601 2 C -0.088195 3 C 0.181275 4 C -0.098867 5 C 0.058386 6 C -0.054485 10 C -0.162473 11 C 0.151703 15 O -0.629876 16 O -0.620003 17 S 1.186934 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6324 Y= 0.4544 Z= -0.4764 Tot= 2.7134 N-N= 3.360933786985D+02 E-N=-6.006973529395D+02 KE=-3.429549208671D+01 1|1| IMPERIAL COLLEGE-CHWS-123|FOpt|RPM6|ZDO|C8H8O2S1|SL8514|21-Feb-20 17|0||# opt=modredundant freq pm6 geom=connectivity int=grid=ultrafine ||ex3 DA pre ts pm6||0,1|C,-3.0937482345,-0.8451194722,-0.1278679526|C ,-1.9193011459,-1.396525051,0.2491763519|C,-0.7984439909,-0.5778953758 ,0.721008785|C,-0.9928562856,0.8796947161,0.7538820234|C,-2.2859435348 ,1.4065471105,0.3117395249|C,-3.2844643379,0.594437988,-0.0986251752|H ,0.5747686612,-2.2160066328,0.9104285735|H,-3.9314316955,-1.4564032751 ,-0.4636807908|H,-1.7665549032,-2.4751229584,0.233204404|C,0.405089957 2,-1.1505438606,0.9973149316|C,0.026021425,1.7236720189,1.0615083469|H ,-2.4078015923,2.4901447773,0.3356163192|H,-4.2494597967,0.9833070702, -0.4166423295|H,0.9547628382,1.4185028428,1.5274839795|O,1.2866498511, 1.1264613649,-0.6397133966|O,2.8153672703,-0.9742679262,-0.7748884755| S,1.5960933139,-0.2528527357,-0.9066498659|H,-0.0444960322,2.795744802 6,0.9261036684|H,1.1827411124,-0.6623318635,1.5739215779||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0048239|RMSD=6.148e-009|RMSF=1.264e-003|D ipole=-1.0247085,0.2993679,0.002621|PG=C01 [X(C8H8O2S1)]||@ QUANTUM MECHANICS IS BOHRING -- M.S. GORDON Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 18:04:58 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pre_ts_pm6.chk" ----------------- ex3 DA pre ts pm6 ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0937482345,-0.8451194722,-0.1278679526 C,0,-1.9193011459,-1.396525051,0.2491763519 C,0,-0.7984439909,-0.5778953758,0.721008785 C,0,-0.9928562856,0.8796947161,0.7538820234 C,0,-2.2859435348,1.4065471105,0.3117395249 C,0,-3.2844643379,0.594437988,-0.0986251752 H,0,0.5747686612,-2.2160066328,0.9104285735 H,0,-3.9314316955,-1.4564032751,-0.4636807908 H,0,-1.7665549032,-2.4751229584,0.233204404 C,0,0.4050899572,-1.1505438606,0.9973149316 C,0,0.026021425,1.7236720189,1.0615083469 H,0,-2.4078015923,2.4901447773,0.3356163192 H,0,-4.2494597967,0.9833070702,-0.4166423295 H,0,0.9547628382,1.4185028428,1.5274839795 O,0,1.2866498511,1.1264613649,-0.6397133966 O,0,2.8153672703,-0.9742679262,-0.7748884755 S,0,1.5960933139,-0.2528527357,-0.9066498659 H,0,-0.0444960322,2.7957448026,0.9261036684 H,0,1.1827411124,-0.6623318635,1.5739215779 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3511 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4524 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.466 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4709 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3612 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4646 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3583 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3509 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0907 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0879 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0824 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.4186 frozen, calculate D2E/DX2 analyt! ! R15 R(10,19) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.083 calculate D2E/DX2 analytically ! ! R17 R(11,15) 2.2 frozen, calculate D2E/DX2 analyt! ! R18 R(11,18) 1.0829 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4386 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4228 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8646 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6759 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.4594 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7707 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4538 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.7671 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.3556 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4271 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.9541 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.8021 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.4427 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4714 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.8724 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.7058 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4205 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.3239 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7012 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9748 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.4419 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 123.5519 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.9314 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.4465 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 94.9347 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.5453 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 76.3979 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 112.8688 calculate D2E/DX2 analytically ! ! A27 A(15,11,18) 102.0855 calculate D2E/DX2 analytically ! ! A28 A(11,15,17) 121.8043 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 130.79 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.9462 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8569 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.0283 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1176 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1831 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7809 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7924 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2435 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.7607 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.9823 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.7199 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.0585 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.1374 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0445 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 173.9898 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0828 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.8036 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -164.0918 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -175.7538 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 21.9579 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.8836 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -179.5061 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.8525 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.5371 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -15.4791 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 61.3989 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 169.1209 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 170.7747 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -112.3472 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -4.6252 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.7472 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.2903 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.6607 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3018 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,17) -51.96 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,17) 72.3197 calculate D2E/DX2 analytically ! ! D37 D(18,11,15,17) -176.7587 calculate D2E/DX2 analytically ! ! D38 D(11,15,17,16) -109.31 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 -3.093748 -0.845119 -0.127868 2 6 0 -1.919301 -1.396525 0.249176 3 6 0 -0.798444 -0.577895 0.721009 4 6 0 -0.992856 0.879695 0.753882 5 6 0 -2.285944 1.406547 0.311740 6 6 0 -3.284464 0.594438 -0.098625 7 1 0 0.574769 -2.216007 0.910429 8 1 0 -3.931432 -1.456403 -0.463681 9 1 0 -1.766555 -2.475123 0.233204 10 6 0 0.405090 -1.150544 0.997315 11 6 0 0.026021 1.723672 1.061508 12 1 0 -2.407802 2.490145 0.335616 13 1 0 -4.249460 0.983307 -0.416642 14 1 0 0.954763 1.418503 1.527484 15 8 0 1.286650 1.126461 -0.639713 16 8 0 2.815367 -0.974268 -0.774888 17 16 0 1.596093 -0.252853 -0.906650 18 1 0 -0.044496 2.795745 0.926104 19 1 0 1.182741 -0.662332 1.573922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351124 0.000000 3 C 2.461792 1.465981 0.000000 4 C 2.857659 2.508825 1.470866 0.000000 5 C 2.432243 2.827641 2.513597 1.464629 0.000000 6 C 1.452430 2.438969 2.868181 2.461627 1.350912 7 H 4.051593 2.707247 2.145927 3.473517 4.654567 8 H 1.090024 2.135514 3.462785 3.946522 3.391960 9 H 2.132774 1.089477 2.185101 3.482028 3.917052 10 C 3.687979 2.454183 1.361163 2.476970 3.774969 11 C 4.212632 3.765607 2.468379 1.358324 2.451103 12 H 3.436470 3.918202 3.485890 2.184162 1.090689 13 H 2.182247 3.396550 3.954885 3.462128 2.136602 14 H 4.924898 4.221220 2.776642 2.163792 3.461265 15 O 4.830839 4.175369 3.017286 2.683123 3.707713 16 O 5.945836 4.862519 3.931215 4.502986 5.733447 17 S 4.790814 3.873231 2.913543 3.277604 4.394120 18 H 4.864636 4.642009 3.462939 2.144830 2.707656 19 H 4.606285 3.452051 2.158630 2.789899 4.231446 6 7 8 9 10 6 C 0.000000 7 H 4.879597 0.000000 8 H 2.181234 4.771899 0.000000 9 H 3.440402 2.451034 2.492013 0.000000 10 C 4.225974 1.082382 4.586227 2.656015 0.000000 11 C 3.685159 3.980580 5.300992 4.639967 2.899816 12 H 2.133262 5.601249 4.305295 5.007551 4.648098 13 H 1.087920 5.938847 2.460801 4.306722 5.312008 14 H 4.614581 3.706051 6.008720 4.923520 2.680153 15 O 4.633671 3.752573 5.824994 4.801610 2.939687 16 O 6.334518 3.066348 6.771160 4.925731 2.996868 17 S 5.019029 2.863364 5.674354 4.188694 2.418557 18 H 4.048854 5.049890 5.926258 5.588170 3.972454 19 H 4.932830 1.795483 5.562116 3.712423 1.084236 11 12 13 14 15 11 C 0.000000 12 H 2.652903 0.000000 13 H 4.583973 2.495628 0.000000 14 H 1.082969 3.725024 5.572518 0.000000 15 O 2.200000 4.057077 5.542451 2.211828 0.000000 16 O 4.293214 6.365286 7.339770 3.806326 2.601598 17 S 3.200847 5.009834 5.994889 3.021546 1.438582 18 H 1.082888 2.455052 4.771752 1.804708 2.647686 19 H 2.700663 4.935940 6.014921 2.093801 2.847939 16 17 18 19 16 O 0.000000 17 S 1.422825 0.000000 18 H 5.028438 3.917201 0.000000 19 H 2.877443 2.547895 3.726134 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.675019 -1.195494 -0.459102 2 6 0 -1.529298 -1.564303 0.154770 3 6 0 -0.582698 -0.576110 0.680625 4 6 0 -0.918560 0.844448 0.499909 5 6 0 -2.167982 1.168307 -0.192331 6 6 0 -3.004938 0.207283 -0.640552 7 1 0 0.892567 -2.015780 1.277237 8 1 0 -3.385228 -1.931663 -0.835678 9 1 0 -1.273383 -2.613565 0.298010 10 6 0 0.609856 -0.973634 1.202694 11 6 0 -0.048111 1.827979 0.846362 12 1 0 -2.395308 2.226903 -0.323862 13 1 0 -3.938859 0.446029 -1.144896 14 1 0 0.818350 1.683982 1.479870 15 8 0 1.521398 1.195530 -0.559571 16 8 0 3.246001 -0.718791 -0.199805 17 16 0 2.000457 -0.160303 -0.601230 18 1 0 -0.198246 2.863569 0.567686 19 1 0 1.234099 -0.339394 1.822072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9445902 0.6850444 0.5883803 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 336.0933786985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pre_ts_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) = -0.482385777627E-02 A.U. after 2 cycles NFock= 1 Conv=0.82D-09 -V/T= 0.9999 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=3.01D-01 Max=4.43D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.42D-02 Max=9.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.87D-02 Max=2.64D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.98D-03 Max=5.46D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.53D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.24D-04 Max=4.21D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.60D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.25D-05 Max=4.48D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=8.99D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.94D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=4.73D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.09D-07 Max=7.60D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.35D-08 Max=1.83D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.44D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 104.05 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 -- -1.17384 -1.10099 -1.08785 -1.01860 -0.99323 Alpha occ. eigenvalues -- -0.90622 -0.84621 -0.77402 -0.74333 -0.71740 Alpha occ. eigenvalues -- -0.63617 -0.61313 -0.59483 -0.55764 -0.54324 Alpha occ. eigenvalues -- -0.54070 -0.53173 -0.52156 -0.51076 -0.49607 Alpha occ. eigenvalues -- -0.48387 -0.45618 -0.44078 -0.43462 -0.42920 Alpha occ. eigenvalues -- -0.40290 -0.38571 -0.34493 -0.31606 Alpha virt. eigenvalues -- -0.03806 -0.01121 0.02321 0.03196 0.03886 Alpha virt. eigenvalues -- 0.08961 0.10379 0.13748 0.13956 0.15342 Alpha virt. eigenvalues -- 0.16462 0.18165 0.18832 0.19217 0.20428 Alpha virt. eigenvalues -- 0.20814 0.21123 0.21378 0.21565 0.22081 Alpha virt. eigenvalues -- 0.22110 0.22255 0.23373 0.28750 0.29671 Alpha virt. eigenvalues -- 0.30197 0.30842 0.33905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.066704 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.247641 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.818725 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.098867 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.087104 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.208015 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.824679 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857695 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840554 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.513433 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150585 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854511 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.846470 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846986 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.629876 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.620003 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.813066 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850727 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.824361 Mulliken charges: 1 1 C -0.066704 2 C -0.247641 3 C 0.181275 4 C -0.098867 5 C -0.087104 6 C -0.208015 7 H 0.175321 8 H 0.142305 9 H 0.159446 10 C -0.513433 11 C -0.150585 12 H 0.145489 13 H 0.153530 14 H 0.153014 15 O -0.629876 16 O -0.620003 17 S 1.186934 18 H 0.149273 19 H 0.175639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.075601 2 C -0.088195 3 C 0.181275 4 C -0.098867 5 C 0.058386 6 C -0.054485 10 C -0.162473 11 C 0.151703 15 O -0.629876 16 O -0.620003 17 S 1.186934 APT charges: 1 1 C 0.075628 2 C -0.374077 3 C 0.409746 4 C -0.331999 5 C -0.002083 6 C -0.389500 7 H 0.232259 8 H 0.173712 9 H 0.182017 10 C -0.823926 11 C -0.086758 12 H 0.164102 13 H 0.197298 14 H 0.142477 15 O -0.535352 16 O -0.791827 17 S 1.376721 18 H 0.196832 19 H 0.184740 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.249340 2 C -0.192060 3 C 0.409746 4 C -0.331999 5 C 0.162019 6 C -0.192202 10 C -0.406927 11 C 0.252552 15 O -0.535352 16 O -0.791827 17 S 1.376721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6324 Y= 0.4544 Z= -0.4764 Tot= 2.7134 N-N= 3.360933786985D+02 E-N=-6.006973529321D+02 KE=-3.429549208815D+01 Exact polarizability: 146.947 -11.933 119.546 24.652 -0.430 45.650 Approx polarizability: 115.526 -14.553 106.045 24.546 -1.968 36.572 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 --- -140.3850 -29.2451 -21.0198 -7.7905 -0.0022 0.0123 Low frequencies --- 0.0222 56.6487 80.0757 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 71.8098841 44.1791877 54.2112653 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 -- -140.3810 56.6035 79.6580 Red. masses -- 6.4843 7.2034 6.3602 Frc consts -- 0.0753 0.0136 0.0238 IR Inten -- 17.2935 2.4232 0.5499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.04 -0.09 0.05 -0.01 0.24 0.02 -0.21 2 6 0.00 0.00 0.02 -0.01 0.02 -0.17 0.19 0.04 -0.10 3 6 0.03 -0.02 -0.06 -0.01 -0.01 -0.10 0.06 0.05 0.09 4 6 0.08 -0.05 -0.06 -0.02 0.00 -0.01 0.02 0.05 0.13 5 6 0.10 0.00 -0.03 -0.13 0.04 0.19 0.02 0.03 0.13 6 6 0.03 0.02 0.02 -0.16 0.06 0.20 0.14 0.01 -0.06 7 1 0.15 -0.03 -0.31 -0.04 -0.05 -0.14 0.06 0.08 0.19 8 1 -0.05 0.04 0.09 -0.09 0.07 -0.04 0.35 0.01 -0.40 9 1 -0.04 0.00 0.05 0.05 0.01 -0.33 0.24 0.04 -0.17 10 6 0.17 -0.02 -0.26 -0.03 -0.05 -0.10 0.04 0.07 0.17 11 6 0.27 -0.10 -0.22 0.01 -0.01 -0.08 0.03 0.05 0.07 12 1 0.14 0.01 -0.05 -0.17 0.04 0.33 -0.08 0.03 0.27 13 1 0.03 0.06 0.05 -0.24 0.08 0.36 0.15 0.00 -0.10 14 1 0.06 -0.09 0.09 0.11 -0.03 -0.23 0.10 0.06 -0.01 15 8 -0.25 0.01 0.15 -0.04 -0.12 -0.25 -0.20 -0.10 -0.17 16 8 -0.02 0.14 0.05 0.15 0.19 0.31 -0.11 0.03 0.03 17 16 -0.14 -0.02 0.12 0.13 -0.07 0.00 -0.15 -0.09 -0.01 18 1 0.43 -0.14 -0.44 -0.03 0.00 -0.02 0.00 0.05 0.09 19 1 0.05 -0.11 -0.04 -0.04 -0.08 -0.05 0.01 0.09 0.18 4 5 6 A A A Frequencies -- 96.3134 134.3844 196.8411 Red. masses -- 5.0808 13.5036 5.5456 Frc consts -- 0.0278 0.1437 0.1266 IR Inten -- 7.2623 7.8110 16.9517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.04 0.01 -0.04 0.09 0.01 0.00 0.07 2 6 -0.15 -0.02 0.16 0.04 -0.06 0.03 0.04 0.05 0.07 3 6 -0.05 -0.08 0.09 0.09 -0.06 -0.05 0.06 0.10 -0.07 4 6 0.04 -0.05 0.06 0.10 -0.05 -0.01 -0.07 0.08 0.04 5 6 0.14 0.02 -0.11 0.11 -0.04 -0.02 -0.03 0.02 -0.05 6 6 0.12 0.06 -0.15 0.07 -0.03 0.04 0.02 -0.02 -0.07 7 1 -0.12 -0.15 0.05 0.13 -0.07 -0.16 0.20 0.13 -0.33 8 1 -0.13 0.09 0.08 -0.04 -0.03 0.17 -0.01 -0.04 0.19 9 1 -0.29 -0.04 0.31 0.02 -0.06 0.05 0.03 0.06 0.16 10 6 -0.07 -0.14 0.06 0.09 -0.07 -0.10 0.17 0.13 -0.28 11 6 0.02 -0.09 0.17 0.08 -0.06 0.05 -0.18 0.11 0.22 12 1 0.27 0.03 -0.22 0.14 -0.04 -0.06 -0.05 0.01 -0.13 13 1 0.22 0.11 -0.32 0.07 -0.02 0.05 0.07 -0.07 -0.18 14 1 0.02 -0.16 0.15 0.10 -0.09 0.01 -0.15 0.08 0.17 15 8 -0.12 -0.05 -0.15 0.14 0.23 -0.15 -0.07 -0.14 0.14 16 8 0.08 0.22 0.04 -0.46 -0.19 0.52 0.03 0.00 0.10 17 16 0.03 0.02 -0.07 -0.08 0.15 -0.20 0.02 -0.12 -0.09 18 1 0.06 -0.07 0.24 0.06 -0.04 0.14 -0.26 0.14 0.35 19 1 0.04 -0.15 -0.05 0.16 -0.10 -0.14 0.16 0.11 -0.24 7 8 9 A A A Frequencies -- 227.6827 266.6545 285.3880 Red. masses -- 3.4820 8.7852 15.9599 Frc consts -- 0.1063 0.3680 0.7659 IR Inten -- 3.3221 47.0943 101.4753 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.14 0.03 0.00 -0.05 -0.01 -0.02 0.00 2 6 -0.11 0.00 0.17 0.02 0.00 -0.04 -0.03 -0.02 0.03 3 6 -0.08 0.00 0.12 -0.04 0.00 0.07 0.01 -0.02 -0.03 4 6 -0.08 0.00 0.12 0.02 0.00 -0.07 0.01 0.00 0.01 5 6 -0.12 -0.01 0.18 0.01 0.00 -0.02 -0.02 -0.02 0.03 6 6 0.04 -0.01 -0.12 -0.05 0.00 0.08 0.02 -0.02 -0.04 7 1 0.05 0.00 -0.21 -0.16 0.03 0.45 -0.01 -0.06 -0.10 8 1 0.15 -0.01 -0.30 0.09 0.00 -0.16 -0.03 -0.02 0.02 9 1 -0.21 0.00 0.37 0.07 0.00 -0.13 -0.07 -0.02 0.11 10 6 0.03 0.01 -0.11 -0.12 0.02 0.25 0.03 -0.04 -0.10 11 6 0.04 -0.01 -0.14 0.09 -0.03 -0.14 -0.05 0.02 0.05 12 1 -0.24 -0.01 0.40 0.00 0.00 0.00 -0.05 -0.02 0.08 13 1 0.11 -0.01 -0.25 -0.13 0.00 0.23 0.05 -0.01 -0.10 14 1 0.06 0.03 -0.15 -0.03 -0.02 0.05 0.12 0.01 -0.18 15 8 0.05 0.02 0.02 0.02 -0.06 0.41 0.64 0.17 -0.07 16 8 0.01 -0.03 0.02 0.01 0.20 0.11 0.05 0.42 -0.01 17 16 0.05 0.02 -0.04 0.00 -0.07 -0.30 -0.33 -0.24 0.06 18 1 0.10 -0.05 -0.30 0.24 -0.06 -0.33 -0.15 0.04 0.21 19 1 0.08 -0.03 -0.13 -0.04 0.12 0.05 0.01 -0.10 0.00 10 11 12 A A A Frequencies -- 340.7655 414.8724 427.4750 Red. masses -- 2.5971 2.5579 2.6104 Frc consts -- 0.1777 0.2594 0.2810 IR Inten -- 3.8805 1.6582 8.7815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.08 -0.08 -0.09 -0.06 -0.06 0.14 2 6 -0.02 -0.03 -0.01 0.01 0.03 0.09 0.10 0.03 -0.12 3 6 -0.06 -0.01 -0.02 -0.07 0.12 0.04 -0.05 0.09 0.03 4 6 -0.06 -0.02 -0.02 0.01 0.13 -0.07 -0.10 0.09 0.16 5 6 -0.04 0.01 -0.02 -0.01 0.00 -0.10 -0.05 0.00 0.01 6 6 -0.03 -0.01 -0.01 -0.05 -0.08 0.11 0.05 -0.06 -0.09 7 1 0.21 0.32 0.18 -0.29 -0.14 -0.19 -0.15 -0.08 -0.24 8 1 -0.02 -0.01 -0.03 0.26 -0.12 -0.33 -0.15 -0.09 0.39 9 1 -0.01 -0.02 -0.01 0.08 0.06 0.16 0.28 0.05 -0.30 10 6 0.02 0.25 0.01 -0.08 -0.07 -0.08 -0.08 -0.04 -0.01 11 6 0.11 -0.20 0.10 0.09 0.01 0.09 0.11 -0.01 -0.02 12 1 -0.04 0.01 -0.01 -0.08 -0.03 -0.18 -0.05 -0.02 -0.15 13 1 -0.04 -0.02 -0.01 -0.19 -0.13 0.35 0.20 -0.10 -0.38 14 1 0.03 -0.46 0.16 -0.01 -0.20 0.19 0.09 -0.13 -0.01 15 8 0.03 0.02 -0.04 0.00 0.00 -0.02 0.02 0.01 0.00 16 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 18 1 0.36 -0.14 0.21 0.29 0.05 0.16 0.30 -0.02 -0.11 19 1 -0.14 0.47 -0.03 0.09 -0.27 -0.07 -0.06 -0.22 0.13 13 14 15 A A A Frequencies -- 435.9049 482.6440 556.1761 Red. masses -- 2.7212 4.7218 6.8300 Frc consts -- 0.3046 0.6480 1.2448 IR Inten -- 6.9779 0.5217 1.1788 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.03 0.11 0.16 0.07 -0.25 -0.05 -0.14 2 6 0.01 0.01 -0.05 0.12 0.15 0.07 -0.13 0.33 -0.06 3 6 -0.07 -0.05 0.21 0.18 0.03 0.07 0.14 0.06 0.06 4 6 -0.09 -0.06 0.16 -0.14 -0.07 -0.12 0.15 0.02 0.07 5 6 0.09 -0.01 -0.13 -0.18 0.06 -0.07 0.03 -0.36 0.03 6 6 -0.08 0.04 0.09 -0.16 0.07 -0.11 -0.23 -0.09 -0.13 7 1 0.22 0.05 -0.21 -0.06 -0.21 -0.01 0.13 0.01 0.10 8 1 0.12 0.05 -0.26 0.18 0.03 0.16 -0.10 -0.23 -0.04 9 1 0.12 -0.01 -0.35 0.02 0.12 0.06 -0.13 0.31 -0.03 10 6 0.08 0.03 -0.05 0.14 -0.14 0.09 0.14 0.01 0.09 11 6 -0.07 -0.01 -0.03 -0.07 -0.19 -0.03 0.13 0.08 0.08 12 1 0.32 0.00 -0.46 -0.13 0.08 0.04 0.02 -0.33 0.06 13 1 -0.11 0.06 0.16 -0.18 -0.09 -0.13 -0.18 0.16 -0.09 14 1 -0.13 0.13 0.08 -0.13 -0.41 0.03 0.12 0.10 0.09 15 8 0.03 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 -0.01 16 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.08 -0.34 0.13 -0.15 0.08 0.10 0.07 0.08 19 1 0.05 0.03 -0.02 0.28 -0.35 0.14 0.15 0.01 0.10 16 17 18 A A A Frequencies -- 668.5642 703.8102 730.1682 Red. masses -- 1.1163 1.9527 1.2852 Frc consts -- 0.2940 0.5699 0.4037 IR Inten -- 14.7135 0.2055 5.8396 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 0.00 -0.01 2 6 0.01 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.01 0.01 3 6 0.00 0.00 0.00 -0.09 -0.01 0.18 0.05 0.01 -0.09 4 6 0.02 0.00 -0.04 0.09 -0.01 -0.16 -0.05 0.01 0.09 5 6 0.00 0.00 0.02 -0.02 0.00 0.04 -0.01 0.00 0.01 6 6 0.02 0.00 -0.02 0.02 0.00 -0.04 -0.01 0.00 0.02 7 1 0.04 0.00 -0.07 -0.18 -0.03 0.29 -0.33 -0.07 0.64 8 1 -0.08 0.01 0.13 0.02 0.01 -0.06 0.05 -0.01 -0.09 9 1 -0.04 0.00 0.06 0.27 -0.01 -0.53 0.00 0.01 0.02 10 6 0.00 0.00 0.01 0.02 0.00 -0.06 0.00 -0.03 -0.03 11 6 -0.04 0.02 0.05 -0.01 0.01 0.02 0.00 0.00 0.00 12 1 -0.13 0.00 0.25 -0.11 0.00 0.23 0.10 0.00 -0.19 13 1 -0.04 0.01 0.09 0.10 0.01 -0.18 0.05 0.00 -0.09 14 1 -0.41 0.09 0.56 -0.03 -0.02 0.04 -0.08 0.03 0.11 15 8 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.01 -0.01 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.31 -0.08 -0.52 -0.05 0.04 0.15 0.12 -0.04 -0.22 19 1 -0.04 -0.01 0.06 0.32 0.08 -0.43 0.28 0.13 -0.45 19 20 21 A A A Frequencies -- 812.5630 820.2351 850.5131 Red. masses -- 1.2696 5.6558 3.1173 Frc consts -- 0.4939 2.2419 1.3286 IR Inten -- 64.5027 3.5776 2.3840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.03 -0.22 -0.24 -0.12 0.04 0.04 0.03 2 6 -0.04 0.00 0.05 -0.10 0.19 -0.07 0.06 0.17 0.04 3 6 0.04 -0.01 -0.05 0.09 0.05 0.07 -0.07 0.13 -0.06 4 6 0.02 0.00 -0.05 -0.11 -0.03 -0.05 0.00 -0.16 -0.03 5 6 -0.04 0.01 0.06 0.02 0.23 0.00 0.13 -0.12 0.08 6 6 -0.02 0.00 0.06 0.30 -0.08 0.15 0.05 -0.01 0.03 7 1 0.13 0.01 -0.14 -0.01 -0.06 0.02 -0.50 -0.01 -0.13 8 1 0.23 0.00 -0.48 -0.31 -0.13 -0.06 0.18 -0.06 0.00 9 1 0.11 0.00 -0.23 0.01 0.22 0.06 0.19 0.20 0.06 10 6 0.01 -0.01 0.03 0.14 0.00 0.07 -0.13 0.11 -0.06 11 6 -0.01 0.02 0.01 -0.11 -0.10 -0.07 -0.07 -0.15 -0.02 12 1 0.14 0.01 -0.29 -0.13 0.17 -0.02 0.24 -0.08 0.12 13 1 0.30 0.00 -0.53 0.24 0.04 0.26 0.13 0.13 -0.03 14 1 -0.12 -0.02 0.15 -0.12 -0.26 -0.09 -0.10 0.12 0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 17 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 18 1 0.09 0.01 -0.07 -0.05 -0.07 0.05 -0.44 -0.21 -0.11 19 1 -0.14 -0.04 0.21 0.31 -0.18 0.07 -0.07 -0.15 0.10 22 23 24 A A A Frequencies -- 897.5150 934.4877 946.5892 Red. masses -- 1.5216 4.3414 1.7484 Frc consts -- 0.7221 2.2337 0.9230 IR Inten -- 1.8525 95.1877 18.0807 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.06 -0.02 -0.01 -0.02 0.04 0.02 -0.01 2 6 0.05 -0.01 -0.10 -0.03 -0.11 0.00 0.02 0.10 0.03 3 6 -0.04 0.00 0.08 0.00 0.00 0.01 -0.03 -0.02 0.01 4 6 0.03 0.00 -0.07 0.00 0.01 0.01 -0.01 0.00 -0.01 5 6 -0.03 -0.01 0.08 -0.05 0.04 -0.01 0.01 -0.02 0.04 6 6 -0.04 0.00 0.07 -0.03 0.01 -0.03 0.04 -0.02 0.00 7 1 -0.06 -0.01 -0.04 -0.42 -0.10 0.13 0.40 0.06 0.28 8 1 -0.19 0.02 0.32 -0.13 0.07 0.00 0.02 -0.06 0.19 9 1 -0.30 -0.01 0.53 -0.05 -0.12 -0.08 0.09 0.10 -0.04 10 6 0.00 0.02 -0.01 0.08 0.06 0.03 -0.04 -0.13 -0.05 11 6 -0.01 0.01 0.00 0.06 0.02 0.02 -0.04 0.04 -0.05 12 1 0.25 -0.01 -0.42 -0.03 0.03 -0.08 0.09 -0.02 -0.13 13 1 0.19 0.02 -0.34 -0.08 -0.04 0.04 -0.01 0.00 0.10 14 1 -0.06 -0.05 0.05 -0.01 0.26 0.15 -0.14 -0.29 0.04 15 8 0.00 0.00 0.00 -0.11 0.30 -0.01 -0.03 0.09 0.00 16 8 0.00 0.00 0.00 0.22 -0.12 0.06 0.06 -0.03 0.02 17 16 0.00 0.00 0.00 -0.04 -0.09 -0.05 -0.01 -0.02 -0.01 18 1 0.03 0.03 0.05 -0.25 0.02 0.12 0.15 0.11 0.20 19 1 0.14 -0.03 -0.10 0.14 -0.40 0.40 -0.50 0.40 -0.05 25 26 27 A A A Frequencies -- 953.7915 961.9752 985.4198 Red. masses -- 1.5450 1.5220 1.6800 Frc consts -- 0.8281 0.8298 0.9612 IR Inten -- 2.9291 3.5157 2.8375 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 -0.03 0.01 0.07 0.07 0.00 -0.14 2 6 0.03 0.07 -0.03 0.04 0.00 -0.08 -0.05 -0.01 0.09 3 6 -0.02 -0.01 0.02 -0.01 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.03 -0.01 0.00 0.02 5 6 -0.05 0.09 -0.07 0.09 -0.03 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.04 -0.03 0.00 0.07 -0.06 0.00 0.12 7 1 0.24 0.04 0.12 -0.01 0.00 0.04 -0.04 -0.01 0.02 8 1 0.09 -0.11 0.00 0.17 0.02 -0.34 -0.31 0.01 0.55 9 1 -0.02 0.08 0.18 -0.21 -0.01 0.36 0.19 -0.01 -0.37 10 6 -0.02 -0.06 -0.02 0.00 -0.01 0.00 0.01 0.01 0.00 11 6 0.08 -0.07 0.08 -0.03 0.03 -0.04 -0.01 0.00 -0.01 12 1 -0.19 0.06 0.08 -0.26 -0.02 0.55 -0.15 0.00 0.28 13 1 0.07 -0.17 -0.22 0.20 0.05 -0.32 0.24 0.01 -0.44 14 1 0.20 0.55 -0.02 -0.04 -0.24 -0.06 0.00 -0.04 -0.02 15 8 0.00 0.01 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 16 8 0.01 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 18 1 -0.38 -0.18 -0.26 0.15 0.08 0.14 0.03 0.01 0.01 19 1 -0.21 0.22 -0.08 0.02 0.02 -0.04 -0.02 -0.04 0.06 28 29 30 A A A Frequencies -- 1046.3007 1052.4552 1102.8800 Red. masses -- 1.3320 1.2905 1.8282 Frc consts -- 0.8592 0.8422 1.3102 IR Inten -- 144.4562 18.2139 3.9474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.17 0.02 2 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.04 0.06 -0.02 3 6 -0.02 0.00 0.04 0.00 0.00 -0.01 0.00 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.02 0.00 0.05 -0.02 0.03 -0.01 5 6 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.06 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.11 -0.13 0.06 7 1 -0.32 -0.06 0.54 0.06 0.01 -0.06 -0.05 -0.01 -0.04 8 1 -0.01 0.01 -0.03 0.00 -0.01 0.00 -0.09 0.30 -0.05 9 1 -0.05 -0.01 0.06 0.00 0.00 0.01 -0.52 -0.09 -0.29 10 6 0.08 0.01 -0.10 -0.01 -0.01 0.02 0.00 0.02 0.01 11 6 0.01 0.01 0.00 0.09 -0.01 -0.11 0.01 -0.01 0.01 12 1 -0.02 0.00 0.00 -0.04 0.01 0.03 -0.48 -0.20 -0.27 13 1 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 0.05 -0.34 0.03 14 1 -0.03 0.01 0.05 -0.41 0.13 0.59 0.01 0.05 0.01 15 8 0.02 -0.04 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 16 8 -0.05 0.02 -0.02 -0.03 0.01 -0.01 0.00 0.00 0.00 17 16 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.02 0.06 -0.39 0.09 0.50 -0.06 -0.02 -0.02 19 1 -0.43 -0.16 0.59 0.05 0.03 -0.08 0.05 -0.03 0.00 31 32 33 A A A Frequencies -- 1165.5666 1194.4293 1205.0421 Red. masses -- 1.3736 1.0622 16.6493 Frc consts -- 1.0994 0.8929 14.2446 IR Inten -- 11.6594 5.5886 228.9303 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 0.01 0.00 0.00 2 6 0.01 -0.07 0.01 0.02 0.00 0.01 0.00 0.01 0.00 3 6 0.02 0.09 0.02 -0.01 -0.04 -0.01 0.00 0.00 0.00 4 6 -0.06 0.06 -0.04 -0.03 0.03 -0.01 0.01 0.01 0.02 5 6 0.02 -0.07 0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.19 0.02 0.09 -0.03 -0.01 -0.01 0.03 0.03 0.22 8 1 -0.34 0.44 -0.19 0.37 -0.46 0.20 -0.12 0.16 -0.07 9 1 0.28 0.03 0.15 -0.24 -0.09 -0.13 0.12 0.05 0.07 10 6 0.01 -0.05 0.00 0.00 0.01 0.00 0.00 0.01 -0.04 11 6 0.01 -0.05 0.01 0.01 -0.01 0.00 0.01 -0.03 -0.04 12 1 -0.27 -0.14 -0.15 -0.27 -0.06 -0.15 -0.02 -0.02 -0.02 13 1 0.11 0.54 0.06 0.12 0.63 0.06 -0.02 -0.08 -0.01 14 1 0.01 0.07 0.01 0.00 0.04 0.01 -0.09 0.03 0.12 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.14 -0.42 -0.01 16 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.53 -0.24 0.17 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 0.33 -0.07 18 1 -0.17 -0.08 -0.08 -0.04 -0.01 -0.01 -0.03 -0.01 0.06 19 1 -0.05 0.05 -0.01 0.02 -0.03 0.01 -0.05 -0.13 0.17 34 35 36 A A A Frequencies -- 1269.9307 1305.2603 1324.4628 Red. masses -- 1.3395 1.1553 1.2071 Frc consts -- 1.2728 1.1596 1.2476 IR Inten -- 1.1213 23.8382 22.7278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.01 0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 0.00 -0.03 -0.02 -0.02 0.02 0.04 0.01 3 6 -0.04 -0.11 -0.02 -0.04 0.03 -0.02 -0.03 -0.06 -0.02 4 6 0.07 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.02 -0.01 5 6 0.00 0.03 0.00 0.04 -0.02 0.02 -0.04 -0.01 -0.02 6 6 -0.01 0.02 0.00 0.01 0.01 0.01 0.02 -0.06 0.01 7 1 -0.08 0.00 -0.03 0.55 0.19 0.34 0.15 0.06 0.11 8 1 0.03 -0.01 0.02 0.16 -0.18 0.09 -0.08 0.13 -0.04 9 1 0.58 0.21 0.31 0.10 0.03 0.05 0.07 0.05 0.03 10 6 -0.01 0.04 0.00 -0.03 0.00 -0.01 -0.02 0.02 -0.01 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.02 -0.01 12 1 -0.57 -0.13 -0.31 0.05 -0.01 0.03 0.22 0.06 0.12 13 1 -0.02 -0.04 -0.01 -0.03 -0.20 -0.02 0.07 0.24 0.04 14 1 -0.01 -0.08 0.00 -0.02 -0.12 -0.01 0.08 0.59 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 0.05 0.04 -0.17 -0.05 -0.10 0.49 0.14 0.30 19 1 0.09 -0.11 0.02 0.32 -0.48 0.13 0.14 -0.22 0.05 37 38 39 A A A Frequencies -- 1355.9725 1381.4390 1435.3927 Red. masses -- 1.7474 1.8825 6.4634 Frc consts -- 1.8930 2.1166 7.8461 IR Inten -- 6.6594 6.1645 21.9627 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 -0.03 0.19 -0.01 2 6 -0.07 -0.09 -0.04 -0.06 -0.01 -0.03 -0.14 -0.17 -0.08 3 6 0.04 0.07 0.03 -0.02 -0.10 -0.01 0.09 0.37 0.05 4 6 -0.08 0.05 -0.05 -0.06 0.08 -0.03 0.25 -0.28 0.13 5 6 0.09 -0.05 0.05 -0.06 -0.02 -0.03 -0.20 0.07 -0.11 6 6 0.02 0.06 0.01 0.05 -0.13 0.03 0.05 -0.18 0.03 7 1 -0.14 -0.09 -0.10 -0.23 -0.11 -0.14 0.23 0.10 0.11 8 1 0.27 -0.33 0.14 0.14 -0.09 0.08 0.28 -0.25 0.15 9 1 0.22 0.03 0.12 0.45 0.16 0.24 0.05 -0.04 0.03 10 6 0.05 -0.03 0.02 0.06 -0.01 0.03 -0.04 -0.03 -0.02 11 6 -0.03 -0.07 -0.01 0.05 0.04 0.03 -0.05 0.01 -0.02 12 1 -0.12 -0.09 -0.06 0.48 0.12 0.26 0.00 0.06 0.00 13 1 -0.06 -0.39 -0.03 0.09 0.17 0.05 0.12 0.39 0.07 14 1 0.05 0.48 -0.02 0.00 -0.20 0.02 -0.01 -0.12 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.30 0.05 0.20 -0.29 -0.05 -0.16 0.23 0.04 0.10 19 1 -0.14 0.24 -0.05 -0.05 0.15 -0.03 -0.06 0.06 -0.02 40 41 42 A A A Frequencies -- 1631.5892 1688.2062 1690.0343 Red. masses -- 9.4101 9.7855 9.6499 Frc consts -- 14.7594 16.4318 16.2392 IR Inten -- 109.1410 5.6430 58.4391 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.07 0.07 -0.33 0.21 -0.18 -0.10 0.02 -0.05 2 6 -0.20 0.02 -0.10 0.32 -0.10 0.17 0.03 -0.03 0.02 3 6 0.35 -0.19 0.17 0.18 -0.08 0.08 0.43 -0.09 0.20 4 6 0.25 0.37 0.10 0.11 0.17 0.04 -0.34 -0.29 -0.15 5 6 -0.17 -0.12 -0.09 0.24 0.26 0.13 -0.03 -0.06 -0.02 6 6 0.08 0.13 0.04 -0.19 -0.36 -0.10 0.08 0.09 0.04 7 1 -0.10 0.13 0.03 -0.02 0.08 0.01 -0.01 0.19 0.03 8 1 0.10 -0.02 0.05 -0.19 -0.03 -0.10 0.02 -0.10 0.01 9 1 0.14 0.11 0.07 0.09 -0.15 0.04 0.09 0.00 0.04 10 6 -0.24 0.12 -0.15 -0.16 0.05 -0.08 -0.34 0.11 -0.16 11 6 -0.17 -0.26 -0.10 -0.11 -0.14 -0.05 0.24 0.27 0.11 12 1 0.15 -0.02 0.07 0.02 0.19 0.00 -0.06 -0.06 -0.03 13 1 0.07 0.08 0.04 -0.17 -0.10 -0.09 0.04 -0.09 0.03 14 1 -0.20 0.03 -0.01 -0.10 0.03 -0.04 0.19 -0.05 0.09 15 8 -0.03 0.04 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.19 0.02 0.00 -0.09 0.02 -0.08 0.17 -0.07 19 1 -0.12 -0.15 0.06 -0.08 -0.08 -0.03 -0.15 -0.15 -0.07 43 44 45 A A A Frequencies -- 1745.6255 2711.1167 2712.0693 Red. masses -- 9.6194 1.0953 1.0946 Frc consts -- 17.2703 4.7434 4.7437 IR Inten -- 35.5985 34.4470 61.6566 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.12 0.19 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.38 0.06 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.11 0.01 0.06 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.11 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.26 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.26 -0.30 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.03 0.00 0.06 -0.16 0.02 -0.17 0.51 -0.06 8 1 -0.02 0.27 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 9 1 0.03 0.19 0.01 -0.01 0.02 0.00 0.01 -0.05 0.01 10 6 -0.04 0.02 -0.02 0.01 0.02 0.01 -0.02 -0.07 -0.03 11 6 0.02 0.03 0.01 -0.05 0.05 -0.04 -0.02 0.02 -0.01 12 1 -0.11 0.15 -0.06 -0.01 0.06 -0.01 0.00 0.01 0.00 13 1 -0.10 0.24 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.02 0.01 0.00 0.59 -0.06 0.43 0.18 -0.01 0.13 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.03 -0.01 0.05 -0.59 0.13 0.02 -0.19 0.04 19 1 -0.02 0.00 0.00 -0.14 -0.13 -0.14 0.47 0.42 0.46 46 47 48 A A A Frequencies -- 2743.6939 2746.8170 2755.7901 Red. masses -- 1.0703 1.0696 1.0726 Frc consts -- 4.7471 4.7550 4.7995 IR Inten -- 72.0644 48.8063 84.6182 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.03 -0.03 -0.02 -0.02 -0.03 -0.01 2 6 0.01 -0.03 0.01 -0.01 0.03 -0.01 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.01 0.03 0.00 0.00 0.00 0.00 0.02 -0.08 0.00 8 1 -0.32 -0.33 -0.17 0.42 0.43 0.22 0.27 0.27 0.14 9 1 -0.09 0.36 -0.05 0.10 -0.40 0.05 -0.18 0.72 -0.10 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.14 0.66 -0.08 -0.13 0.61 -0.07 -0.03 0.14 -0.02 13 1 0.33 -0.08 0.18 0.08 -0.02 0.05 -0.41 0.10 -0.22 14 1 -0.04 0.00 -0.03 -0.04 0.01 -0.03 -0.03 0.01 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 19 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.06 0.06 49 50 51 A A A Frequencies -- 2764.1114 2768.1829 2777.3638 Red. masses -- 1.0767 1.0561 1.0551 Frc consts -- 4.8469 4.7682 4.7951 IR Inten -- 235.8508 213.3772 91.2264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 2 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 6 6 -0.05 0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.00 0.00 7 1 0.02 -0.07 0.00 0.09 -0.33 0.02 -0.20 0.70 -0.05 8 1 0.26 0.27 0.14 0.03 0.03 0.02 0.07 0.08 0.04 9 1 -0.07 0.30 -0.04 -0.01 0.02 0.00 -0.04 0.14 -0.02 10 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.04 -0.03 0.03 11 6 -0.01 -0.02 -0.01 0.03 0.05 0.01 0.01 0.02 0.01 12 1 0.06 -0.28 0.03 0.02 -0.12 0.01 0.02 -0.08 0.01 13 1 0.63 -0.16 0.34 0.21 -0.05 0.11 0.10 -0.03 0.06 14 1 0.17 -0.03 0.13 -0.44 0.08 -0.32 -0.19 0.03 -0.14 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.24 -0.06 0.09 -0.64 0.17 0.04 -0.28 0.07 19 1 0.04 0.04 0.04 0.13 0.14 0.14 -0.29 -0.30 -0.29 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 928.083032634.487823067.30374 X 0.99980 0.00267 0.01994 Y -0.00276 0.99999 0.00459 Z -0.01993 -0.00464 0.99979 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09333 0.03288 0.02824 Rotational constants (GHZ): 1.94459 0.68504 0.58838 1 imaginary frequencies ignored. Zero-point vibrational energy 345964.4 (Joules/Mol) 82.68747 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 81.44 114.61 138.57 193.35 283.21 (Kelvin) 327.58 383.66 410.61 490.28 596.91 615.04 627.17 694.42 800.21 961.91 1012.62 1050.55 1169.10 1180.13 1223.70 1291.32 1344.52 1361.93 1372.29 1384.07 1417.80 1505.39 1514.25 1586.80 1676.99 1718.52 1733.78 1827.14 1877.98 1905.60 1950.94 1987.58 2065.21 2347.49 2428.95 2431.58 2511.56 3900.69 3902.06 3947.56 3952.05 3964.96 3976.93 3982.79 3996.00 Zero-point correction= 0.131771 (Hartree/Particle) Thermal correction to Energy= 0.142276 Thermal correction to Enthalpy= 0.143220 Thermal correction to Gibbs Free Energy= 0.095011 Sum of electronic and zero-point Energies= 0.126947 Sum of electronic and thermal Energies= 0.137452 Sum of electronic and thermal Enthalpies= 0.138396 Sum of electronic and thermal Free Energies= 0.090187 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.279 38.547 101.463 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.396 Vibrational 87.502 32.585 29.803 Vibration 1 0.596 1.975 4.572 Vibration 2 0.600 1.963 3.899 Vibration 3 0.603 1.952 3.528 Vibration 4 0.613 1.919 2.882 Vibration 5 0.636 1.844 2.162 Vibration 6 0.651 1.799 1.897 Vibration 7 0.672 1.734 1.618 Vibration 8 0.683 1.701 1.501 Vibration 9 0.720 1.594 1.209 Vibration 10 0.778 1.438 0.910 Vibration 11 0.789 1.410 0.867 Vibration 12 0.796 1.392 0.840 Vibration 13 0.839 1.289 0.703 Vibration 14 0.912 1.126 0.532 Q Log10(Q) Ln(Q) Total Bot 0.198572D-43 -43.702081 -100.627761 Total V=0 0.809438D+17 16.908184 38.932531 Vib (Bot) 0.236613D-57 -57.625962 -132.688681 Vib (Bot) 1 0.364963D+01 0.562249 1.294626 Vib (Bot) 2 0.258549D+01 0.412542 0.949913 Vib (Bot) 3 0.213232D+01 0.328853 0.757212 Vib (Bot) 4 0.151534D+01 0.180509 0.415638 Vib (Bot) 5 0.101419D+01 0.006120 0.014091 Vib (Bot) 6 0.865930D+00 -0.062517 -0.143952 Vib (Bot) 7 0.725994D+00 -0.139067 -0.320214 Vib (Bot) 8 0.671756D+00 -0.172788 -0.397859 Vib (Bot) 9 0.544642D+00 -0.263889 -0.607627 Vib (Bot) 10 0.424890D+00 -0.371724 -0.855925 Vib (Bot) 11 0.408402D+00 -0.388913 -0.895504 Vib (Bot) 12 0.397869D+00 -0.400259 -0.921631 Vib (Bot) 13 0.345735D+00 -0.461257 -1.062083 Vib (Bot) 14 0.280488D+00 -0.552086 -1.271224 Vib (V=0) 0.964502D+03 2.984303 6.871612 Vib (V=0) 1 0.418372D+01 0.621563 1.431201 Vib (V=0) 2 0.313339D+01 0.496014 1.142115 Vib (V=0) 3 0.269016D+01 0.429778 0.989601 Vib (V=0) 4 0.209570D+01 0.321328 0.739886 Vib (V=0) 5 0.163074D+01 0.212386 0.489037 Vib (V=0) 6 0.149992D+01 0.176067 0.405410 Vib (V=0) 7 0.138151D+01 0.140355 0.323180 Vib (V=0) 8 0.133741D+01 0.126265 0.290735 Vib (V=0) 9 0.123935D+01 0.093193 0.214585 Vib (V=0) 10 0.115615D+01 0.063014 0.145095 Vib (V=0) 11 0.114559D+01 0.059031 0.135923 Vib (V=0) 12 0.113898D+01 0.056517 0.130136 Vib (V=0) 13 0.110789D+01 0.044497 0.102459 Vib (V=0) 14 0.107330D+01 0.030721 0.070739 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.980317D+06 5.991366 13.795631 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025589 -0.000004730 -0.000012821 2 6 0.000032436 0.000010811 0.000009057 3 6 0.000050106 -0.000020305 0.000014824 4 6 0.000025397 0.000013013 0.000008637 5 6 0.000028107 -0.000002484 0.000015237 6 6 -0.000025956 0.000005858 -0.000009964 7 1 -0.000008027 -0.000003530 0.000003879 8 1 0.000003619 -0.000003055 -0.000003012 9 1 -0.000002252 -0.000010349 0.000010881 10 6 -0.002166817 -0.001572745 0.003364798 11 6 -0.003029978 0.001370648 0.004023291 12 1 -0.000008622 0.000007657 0.000008552 13 1 0.000005336 0.000003708 -0.000001360 14 1 0.000000453 0.000002815 0.000003270 15 8 0.002996122 -0.001346900 -0.004023126 16 8 0.000029528 -0.000008202 0.000008135 17 16 0.002089735 0.001550075 -0.003407616 18 1 0.000006032 0.000004001 -0.000012447 19 1 0.000000370 0.000003712 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.004023291 RMS 0.001264249 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005220096 RMS 0.000725226 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 --- 0.00412 0.00552 0.00818 0.01049 0.01612 Eigenvalues --- 0.01828 0.02034 0.02263 0.02296 0.02607 Eigenvalues --- 0.02906 0.03060 0.03104 0.03801 0.04533 Eigenvalues --- 0.06230 0.06666 0.07780 0.08690 0.10159 Eigenvalues --- 0.10367 0.10665 0.10939 0.11145 0.11197 Eigenvalues --- 0.13215 0.14728 0.14884 0.16450 0.18183 Eigenvalues --- 0.23052 0.26216 0.26284 0.26485 0.26676 Eigenvalues --- 0.27497 0.27694 0.27851 0.28020 0.37363 Eigenvalues --- 0.39665 0.40783 0.44375 0.47957 0.52877 Eigenvalues --- 0.65015 0.69934 0.69976 0.731761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 68.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034427 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55325 0.00003 0.00000 0.00005 0.00005 2.55330 R2 2.74470 0.00001 0.00000 0.00003 0.00003 2.74472 R3 2.05985 0.00000 0.00000 -0.00001 -0.00001 2.05984 R4 2.77030 -0.00001 0.00000 -0.00002 -0.00002 2.77028 R5 2.05881 0.00001 0.00000 0.00004 0.00004 2.05885 R6 2.77953 -0.00001 0.00000 -0.00003 -0.00003 2.77951 R7 2.57223 -0.00006 0.00000 -0.00009 -0.00009 2.57213 R8 2.76775 0.00000 0.00000 -0.00003 -0.00003 2.76772 R9 2.56686 -0.00004 0.00000 -0.00007 -0.00007 2.56679 R10 2.55285 0.00002 0.00000 0.00004 0.00004 2.55289 R11 2.06110 0.00001 0.00000 0.00004 0.00004 2.06114 R12 2.05587 0.00000 0.00000 -0.00002 -0.00002 2.05585 R13 2.04541 0.00000 0.00000 0.00002 0.00002 2.04543 R14 4.57041 0.00430 0.00000 0.00000 0.00000 4.57041 R15 2.04891 0.00000 0.00000 0.00002 0.00002 2.04893 R16 2.04652 0.00000 0.00000 0.00001 0.00001 2.04653 R17 4.15740 0.00522 0.00000 0.00000 0.00000 4.15740 R18 2.04636 0.00001 0.00000 0.00004 0.00004 2.04640 R19 2.71853 0.00005 0.00000 0.00019 0.00019 2.71871 R20 2.68875 0.00003 0.00000 0.00011 0.00011 2.68886 A1 2.10949 -0.00001 0.00000 -0.00003 -0.00003 2.10946 A2 2.12365 0.00000 0.00000 -0.00003 -0.00003 2.12362 A3 2.05005 0.00001 0.00000 0.00006 0.00006 2.05011 A4 2.12530 0.00001 0.00000 0.00006 0.00006 2.12536 A5 2.11977 0.00000 0.00000 -0.00004 -0.00004 2.11973 A6 2.03797 0.00000 0.00000 -0.00002 -0.00002 2.03795 A7 2.04824 0.00000 0.00000 -0.00004 -0.00004 2.04821 A8 2.10185 -0.00001 0.00000 0.00000 0.00000 2.10185 A9 2.12850 0.00001 0.00000 0.00002 0.00002 2.12852 A10 2.05603 0.00000 0.00000 0.00002 0.00002 2.05605 A11 2.11958 0.00001 0.00000 -0.00002 -0.00002 2.11955 A12 2.10262 -0.00002 0.00000 0.00000 0.00000 2.10262 A13 2.12708 0.00001 0.00000 0.00004 0.00004 2.12712 A14 2.03690 0.00000 0.00000 0.00003 0.00003 2.03693 A15 2.11919 -0.00001 0.00000 -0.00007 -0.00007 2.11912 A16 2.10005 -0.00001 0.00000 -0.00004 -0.00004 2.10000 A17 2.05427 0.00001 0.00000 0.00007 0.00007 2.05434 A18 2.12886 0.00000 0.00000 -0.00002 -0.00002 2.12884 A19 2.13701 -0.00001 0.00000 -0.00005 -0.00005 2.13696 A20 2.15639 0.00000 0.00000 0.00001 0.00001 2.15639 A21 1.95357 0.00001 0.00000 0.00001 0.00001 1.95358 A22 2.17200 0.00000 0.00000 0.00004 0.00004 2.17204 A23 1.65692 0.00004 0.00000 0.00039 0.00039 1.65731 A24 2.13882 0.00000 0.00000 0.00002 0.00002 2.13884 A25 1.33339 -0.00001 0.00000 0.00000 0.00000 1.33340 A26 1.96993 0.00000 0.00000 -0.00005 -0.00005 1.96988 A27 1.78173 -0.00003 0.00000 -0.00057 -0.00057 1.78116 A28 2.12589 0.00000 0.00000 -0.00030 -0.00030 2.12558 A29 2.28272 -0.00002 0.00000 -0.00046 -0.00046 2.28226 D1 0.01651 -0.00001 0.00000 -0.00056 -0.00056 0.01595 D2 3.13910 -0.00001 0.00000 -0.00062 -0.00062 3.13848 D3 -3.12463 0.00000 0.00000 -0.00038 -0.00038 -3.12502 D4 -0.00205 0.00000 0.00000 -0.00044 -0.00044 -0.00249 D5 -0.00320 0.00000 0.00000 0.00006 0.00006 -0.00313 D6 3.13777 0.00000 0.00000 0.00024 0.00024 3.13801 D7 3.13797 0.00000 0.00000 -0.00011 -0.00011 3.13786 D8 -0.00425 0.00000 0.00000 0.00006 0.00006 -0.00419 D9 -0.01328 0.00000 0.00000 0.00049 0.00049 -0.01279 D10 -3.05402 0.00000 0.00000 0.00066 0.00066 -3.05336 D11 -3.13670 0.00001 0.00000 0.00054 0.00054 -3.13616 D12 0.10574 0.00000 0.00000 0.00072 0.00072 0.10646 D13 -0.00240 0.00000 0.00000 0.00006 0.00006 -0.00234 D14 -3.03765 0.00000 0.00000 0.00017 0.00017 -3.03748 D15 3.03670 0.00000 0.00000 -0.00012 -0.00012 3.03657 D16 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D17 -0.03148 -0.00001 0.00000 -0.00025 -0.00025 -0.03173 D18 -2.86394 0.00000 0.00000 -0.00008 -0.00008 -2.86402 D19 -3.06748 -0.00001 0.00000 -0.00006 -0.00006 -3.06755 D20 0.38324 0.00000 0.00000 0.00011 0.00011 0.38334 D21 0.01542 -0.00001 0.00000 -0.00054 -0.00054 0.01488 D22 -3.13297 -0.00001 0.00000 -0.00060 -0.00060 -3.13358 D23 3.05175 0.00000 0.00000 -0.00066 -0.00066 3.05109 D24 -0.09664 0.00000 0.00000 -0.00072 -0.00072 -0.09736 D25 -0.27016 0.00000 0.00000 -0.00035 -0.00035 -0.27051 D26 1.07161 0.00001 0.00000 -0.00008 -0.00008 1.07153 D27 2.95172 0.00000 0.00000 -0.00050 -0.00050 2.95122 D28 2.98058 -0.00001 0.00000 -0.00023 -0.00023 2.98035 D29 -1.96083 0.00001 0.00000 0.00004 0.00004 -1.96079 D30 -0.08072 0.00000 0.00000 -0.00038 -0.00038 -0.08110 D31 -0.01304 0.00001 0.00000 0.00050 0.00050 -0.01254 D32 3.12921 0.00000 0.00000 0.00032 0.00032 3.12952 D33 3.13567 0.00001 0.00000 0.00056 0.00056 3.13623 D34 -0.00527 0.00000 0.00000 0.00038 0.00038 -0.00488 D35 -0.90687 0.00000 0.00000 0.00047 0.00047 -0.90640 D36 1.26222 0.00000 0.00000 0.00042 0.00042 1.26264 D37 -3.08502 0.00000 0.00000 0.00047 0.00047 -3.08456 D38 -1.90782 0.00001 0.00000 -0.00010 -0.00010 -1.90792 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001561 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-6.093040D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3511 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4524 -DE/DX = 0.0 ! ! R3 R(1,8) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.466 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4709 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3612 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.4646 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3583 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3509 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0907 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0879 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0824 -DE/DX = 0.0 ! ! R14 R(10,17) 2.4186 -DE/DX = 0.0043 ! ! R15 R(10,19) 1.0842 -DE/DX = 0.0 ! ! R16 R(11,14) 1.083 -DE/DX = 0.0 ! ! R17 R(11,15) 2.2 -DE/DX = 0.0052 ! ! R18 R(11,18) 1.0829 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4386 -DE/DX = 0.0001 ! ! R20 R(16,17) 1.4228 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8646 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6759 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.4594 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.7707 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4538 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.7671 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.3556 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4271 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.9541 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.8021 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.4427 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4714 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.8724 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.7058 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4205 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.3239 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.7012 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.9748 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.4419 -DE/DX = 0.0 ! ! A20 A(3,10,19) 123.5519 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.9314 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.4465 -DE/DX = 0.0 ! ! A23 A(4,11,15) 94.9347 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.5453 -DE/DX = 0.0 ! ! A25 A(14,11,15) 76.3979 -DE/DX = 0.0 ! ! A26 A(14,11,18) 112.8688 -DE/DX = 0.0 ! ! A27 A(15,11,18) 102.0855 -DE/DX = 0.0 ! ! A28 A(11,15,17) 121.8043 -DE/DX = 0.0 ! ! A29 A(15,17,16) 130.79 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.9462 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8569 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.0283 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1176 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1831 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7809 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7924 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2435 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.7607 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.9823 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.7199 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.0585 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1374 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0445 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 173.9898 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0828 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.8036 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -164.0918 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.7538 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 21.9579 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.8836 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -179.5061 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.8525 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.5371 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -15.4791 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 61.3989 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 169.1209 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 170.7747 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -112.3472 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -4.6252 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.7472 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.2903 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.6607 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3018 -DE/DX = 0.0 ! ! D35 D(4,11,15,17) -51.96 -DE/DX = 0.0 ! ! D36 D(14,11,15,17) 72.3197 -DE/DX = 0.0 ! ! D37 D(18,11,15,17) -176.7587 -DE/DX = 0.0 ! ! 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GORDON Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 18:05:03 2017.