Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7752. 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 30-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.5606 0.38796 0.04867 C -3.03437 0.38796 0.04867 C -3.90487 2.79609 0.04867 C -5.07834 1.8202 0.04945 C -2.53587 1.11986 -1.19439 C -3.05423 2.55188 -1.19477 H -4.28596 3.85034 0.0487 H -2.65329 -0.66629 0.04867 C -1.87737 3.54495 -1.21495 C -0.99601 1.11028 -1.2128 H -6.11096 2.10054 0.05041 H -5.17529 -0.48786 0.04819 H -0.87085 3.18195 -1.20757 H -0.44857 1.53487 -0.39737 H -2.0662 4.59794 -1.23633 H -0.47355 0.67903 -2.04102 S -3.05294 2.55234 1.29132 O -2.53575 1.1199 1.29165 O -1.53667 3.31317 1.43088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,12) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.5262 estimate D2E/DX2 ! ! R5 R(2,8) 1.121 estimate D2E/DX2 ! ! R6 R(2,18) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,6) 1.5262 estimate D2E/DX2 ! ! R9 R(3,7) 1.121 estimate D2E/DX2 ! ! R10 R(3,17) 1.5262 estimate D2E/DX2 ! ! R11 R(4,11) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.5229 estimate D2E/DX2 ! ! R13 R(5,10) 1.54 estimate D2E/DX2 ! ! R14 R(6,9) 1.54 estimate D2E/DX2 ! ! R15 R(9,13) 1.07 estimate D2E/DX2 ! ! R16 R(9,15) 1.07 estimate D2E/DX2 ! ! R17 R(10,14) 1.07 estimate D2E/DX2 ! ! R18 R(10,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.523 estimate D2E/DX2 ! ! R20 R(17,19) 1.7022 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,12) 125.0628 estimate D2E/DX2 ! ! A3 A(4,1,12) 125.0628 estimate D2E/DX2 ! ! A4 A(1,2,5) 109.0637 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.8732 estimate D2E/DX2 ! ! A6 A(1,2,18) 109.0686 estimate D2E/DX2 ! ! A7 A(5,2,8) 109.8745 estimate D2E/DX2 ! ! A8 A(5,2,18) 109.0639 estimate D2E/DX2 ! ! A9 A(8,2,18) 109.8744 estimate D2E/DX2 ! ! A10 A(4,3,6) 109.0642 estimate D2E/DX2 ! ! A11 A(4,3,7) 109.8742 estimate D2E/DX2 ! ! A12 A(4,3,17) 109.0651 estimate D2E/DX2 ! ! A13 A(6,3,7) 109.8752 estimate D2E/DX2 ! ! A14 A(6,3,17) 109.0672 estimate D2E/DX2 ! ! A15 A(7,3,17) 109.8724 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,11) 125.0632 estimate D2E/DX2 ! ! A18 A(3,4,11) 125.0632 estimate D2E/DX2 ! ! A19 A(2,5,6) 109.8738 estimate D2E/DX2 ! ! A20 A(2,5,10) 109.4716 estimate D2E/DX2 ! ! A21 A(6,5,10) 110.2543 estimate D2E/DX2 ! ! A22 A(3,6,5) 109.8742 estimate D2E/DX2 ! ! A23 A(3,6,9) 109.4759 estimate D2E/DX2 ! ! A24 A(5,6,9) 110.2576 estimate D2E/DX2 ! ! A25 A(6,9,13) 120.0 estimate D2E/DX2 ! ! A26 A(6,9,15) 120.0 estimate D2E/DX2 ! ! A27 A(13,9,15) 120.0 estimate D2E/DX2 ! ! A28 A(5,10,14) 120.0 estimate D2E/DX2 ! ! A29 A(5,10,16) 120.0 estimate D2E/DX2 ! ! A30 A(14,10,16) 120.0 estimate D2E/DX2 ! ! A31 A(3,17,18) 109.8738 estimate D2E/DX2 ! ! A32 A(3,17,19) 119.5116 estimate D2E/DX2 ! ! A33 A(18,17,19) 96.7699 estimate D2E/DX2 ! ! A34 A(2,18,17) 109.8743 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,8) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,18) 59.4764 estimate D2E/DX2 ! ! D4 D(12,1,2,5) 120.458 estimate D2E/DX2 ! ! D5 D(12,1,2,8) -0.0314 estimate D2E/DX2 ! ! D6 D(12,1,2,18) -120.5236 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,11) -179.9476 estimate D2E/DX2 ! ! D9 D(12,1,4,3) -179.9476 estimate D2E/DX2 ! ! D10 D(12,1,4,11) 0.0524 estimate D2E/DX2 ! ! D11 D(1,2,5,6) 59.4798 estimate D2E/DX2 ! ! D12 D(1,2,5,10) -179.3055 estimate D2E/DX2 ! ! D13 D(8,2,5,6) 179.9683 estimate D2E/DX2 ! ! D14 D(8,2,5,10) -58.817 estimate D2E/DX2 ! ! D15 D(18,2,5,6) -59.5415 estimate D2E/DX2 ! ! D16 D(18,2,5,10) 61.6732 estimate D2E/DX2 ! ! D17 D(1,2,18,17) -59.5342 estimate D2E/DX2 ! ! D18 D(5,2,18,17) 59.4841 estimate D2E/DX2 ! ! D19 D(8,2,18,17) 179.9743 estimate D2E/DX2 ! ! D20 D(6,3,4,1) 59.4794 estimate D2E/DX2 ! ! D21 D(6,3,4,11) -120.5206 estimate D2E/DX2 ! ! D22 D(7,3,4,1) 179.9705 estimate D2E/DX2 ! ! D23 D(7,3,4,11) -0.0295 estimate D2E/DX2 ! ! D24 D(17,3,4,1) -59.5413 estimate D2E/DX2 ! ! D25 D(17,3,4,11) 120.4587 estimate D2E/DX2 ! ! D26 D(4,3,6,5) -59.5417 estimate D2E/DX2 ! ! D27 D(4,3,6,9) 179.2366 estimate D2E/DX2 ! ! D28 D(7,3,6,5) 179.9679 estimate D2E/DX2 ! ! D29 D(7,3,6,9) 58.7461 estimate D2E/DX2 ! ! D30 D(17,3,6,5) 59.4778 estimate D2E/DX2 ! ! D31 D(17,3,6,9) -61.744 estimate D2E/DX2 ! ! D32 D(4,3,17,18) 59.4837 estimate D2E/DX2 ! ! D33 D(4,3,17,19) 169.8881 estimate D2E/DX2 ! ! D34 D(6,3,17,18) -59.5352 estimate D2E/DX2 ! ! D35 D(6,3,17,19) 50.8692 estimate D2E/DX2 ! ! D36 D(7,3,17,18) 179.973 estimate D2E/DX2 ! ! D37 D(7,3,17,19) -69.6226 estimate D2E/DX2 ! ! D38 D(2,5,6,3) 0.0517 estimate D2E/DX2 ! ! D39 D(2,5,6,9) 120.8031 estimate D2E/DX2 ! ! D40 D(10,5,6,3) -120.6921 estimate D2E/DX2 ! ! D41 D(10,5,6,9) 0.0593 estimate D2E/DX2 ! ! D42 D(2,5,10,14) -58.2241 estimate D2E/DX2 ! ! D43 D(2,5,10,16) 121.7759 estimate D2E/DX2 ! ! D44 D(6,5,10,14) 62.7602 estimate D2E/DX2 ! ! D45 D(6,5,10,16) -117.2398 estimate D2E/DX2 ! ! D46 D(3,6,9,13) 119.8386 estimate D2E/DX2 ! ! D47 D(3,6,9,15) -60.1614 estimate D2E/DX2 ! ! D48 D(5,6,9,13) -1.151 estimate D2E/DX2 ! ! D49 D(5,6,9,15) 178.849 estimate D2E/DX2 ! ! D50 D(3,17,18,2) 0.0447 estimate D2E/DX2 ! ! D51 D(19,17,18,2) -124.7322 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.560600 0.387958 0.048673 2 6 0 -3.034367 0.387958 0.048673 3 6 0 -3.904873 2.796089 0.048673 4 6 0 -5.078338 1.820200 0.049454 5 6 0 -2.535870 1.119863 -1.194391 6 6 0 -3.054234 2.551876 -1.194773 7 1 0 -4.285961 3.850344 0.048705 8 1 0 -2.653291 -0.666293 0.048675 9 6 0 -1.877372 3.544946 -1.214945 10 6 0 -0.996010 1.110278 -1.212800 11 1 0 -6.110960 2.100542 0.050408 12 1 0 -5.175288 -0.487861 0.048195 13 1 0 -0.870855 3.181947 -1.207572 14 1 0 -0.448570 1.534869 -0.397366 15 1 0 -2.066199 4.597935 -1.236334 16 1 0 -0.473547 0.679027 -2.041024 17 16 0 -3.052942 2.552345 1.291321 18 8 0 -2.535751 1.119903 1.291648 19 8 0 -1.536668 3.313171 1.430875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 C 2.486046 1.526235 2.495819 2.915779 0.000000 6 C 2.915105 2.495815 1.526232 2.486051 1.522945 7 H 3.473261 3.681658 1.121018 2.179300 3.473274 8 H 2.179283 1.121010 3.681650 3.473255 2.179301 9 C 4.331630 3.591927 2.503653 3.849628 2.512980 10 C 3.849592 2.503589 3.590927 4.331591 1.540000 11 H 2.310100 3.521132 2.313138 1.070000 3.910565 12 H 1.070000 2.313137 3.521119 2.310096 3.330964 13 H 4.795701 3.750375 3.306404 4.597541 2.650404 14 H 4.292219 2.863687 3.706165 4.660023 2.272510 15 H 5.059367 4.506939 2.877258 4.294420 3.509891 16 H 4.599517 3.318035 4.541231 5.184253 2.272510 17 S 2.915781 2.495815 1.526228 2.486061 2.915156 18 O 2.486110 1.526220 2.495813 2.915169 2.486039 19 O 4.428490 3.565173 2.790386 4.084203 3.563850 6 7 8 9 10 6 C 0.000000 7 H 2.179314 0.000000 8 H 3.473259 4.802668 0.000000 9 C 1.540000 2.737039 4.464675 0.000000 10 C 2.512930 4.463534 2.737536 2.589288 0.000000 11 H 3.331329 2.528326 4.428414 4.648730 5.360879 12 H 3.909455 4.428422 2.528301 5.360532 4.648712 13 H 2.272510 3.699721 4.423142 1.070000 2.075453 14 H 2.908547 4.503996 3.147199 2.598138 1.070000 15 H 2.272510 2.671622 5.450507 1.070000 3.648234 16 H 3.299038 5.381331 3.305754 3.296456 1.070000 17 S 2.486094 2.179273 3.473258 2.940849 3.546991 18 O 2.915761 3.473248 2.179287 3.549268 2.939924 19 O 3.126757 3.123710 4.358149 2.677716 3.483399 11 12 13 14 15 11 H 0.000000 12 H 2.752329 0.000000 13 H 5.496422 5.794186 0.000000 14 H 5.708165 5.160603 1.883514 0.000000 15 H 4.924710 6.097686 1.853294 3.564123 0.000000 16 H 6.178609 5.275683 2.667790 1.853294 4.306032 17 S 3.330985 3.910571 3.376739 3.266447 3.398108 18 O 3.909533 3.331401 3.642802 2.716853 4.325261 19 O 4.929534 5.440515 2.724322 2.772866 3.007496 16 17 18 19 16 H 0.000000 17 S 4.611629 0.000000 18 O 3.943825 1.522950 0.000000 19 O 4.485870 1.702181 2.414120 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 -2.208447 0.665295 -0.033728 2 6 0 -0.919685 1.060000 -0.749749 3 6 0 -0.432009 -0.767853 0.975939 4 6 0 -1.918536 -0.422372 0.992090 5 6 0 0.085156 1.572090 0.278575 6 6 0 0.374620 0.485228 1.305367 7 1 0 -0.218507 -1.568088 1.731401 8 1 0 -1.133202 1.860206 -1.505227 9 6 0 1.876051 0.142767 1.310465 10 6 0 1.383701 1.989587 -0.436320 11 1 0 -2.648308 -0.876671 1.629228 12 1 0 -3.172113 1.089563 -0.224111 13 1 0 2.540388 0.639497 0.634584 14 1 0 1.922299 1.277678 -1.026233 15 1 0 2.254916 -0.591908 1.989888 16 1 0 1.747340 2.991575 -0.343120 17 16 0 -0.048602 -1.255307 -0.418607 18 8 0 -0.339266 -0.168424 -1.445045 19 8 0 1.594231 -1.467249 -0.810523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4459189 1.2692460 1.0624227 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 358.0911911503 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. Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.351998251924 A.U. after 28 cycles NFock= 27 Conv=0.61D-08 -V/T= 1.0103 ********************************************************************** 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 -- -1.22697 -1.05589 -1.02424 -0.99461 -0.89679 Alpha occ. eigenvalues -- -0.88822 -0.84530 -0.78784 -0.77517 -0.71131 Alpha occ. eigenvalues -- -0.65346 -0.63125 -0.61343 -0.60226 -0.57300 Alpha occ. eigenvalues -- -0.53479 -0.52806 -0.52288 -0.49809 -0.49242 Alpha occ. eigenvalues -- -0.47553 -0.45182 -0.43245 -0.37104 -0.36795 Alpha occ. eigenvalues -- -0.34811 -0.34501 -0.30026 -0.28599 Alpha virt. eigenvalues -- -0.09715 -0.01789 -0.00371 0.02247 0.03330 Alpha virt. eigenvalues -- 0.05910 0.09799 0.10594 0.11535 0.12380 Alpha virt. eigenvalues -- 0.12888 0.13392 0.14278 0.14772 0.15193 Alpha virt. eigenvalues -- 0.16455 0.17096 0.17760 0.18973 0.20107 Alpha virt. eigenvalues -- 0.21016 0.22126 0.22272 0.23644 0.24328 Alpha virt. eigenvalues -- 0.24592 0.25989 0.26035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.178938 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.804105 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.513967 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.085588 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.653371 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.787321 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.766114 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867738 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.467277 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.574684 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.844706 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837401 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.863730 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858752 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834445 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.887906 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.791707 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.571226 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.811024 Mulliken charges: 1 1 C -0.178938 2 C 0.195895 3 C -0.513967 4 C -0.085588 5 C -0.653371 6 C 0.212679 7 H 0.233886 8 H 0.132262 9 C -0.467277 10 C 0.425316 11 H 0.155294 12 H 0.162599 13 H 0.136270 14 H 0.141248 15 H 0.165555 16 H 0.112094 17 S 1.208293 18 O -0.571226 19 O -0.811024 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016339 2 C 0.328157 3 C -0.280081 4 C 0.069706 5 C -0.653371 6 C 0.212679 9 C -0.165452 10 C 0.678658 17 S 1.208293 18 O -0.571226 19 O -0.811024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7975 Y= 2.8077 Z= 0.9938 Tot= 3.4787 N-N= 3.580911911503D+02 E-N=-6.448888611767D+02 KE=-3.412127196811D+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 -0.028191185 0.144293817 0.006262693 2 6 -0.009747322 -0.024987931 -0.033232559 3 6 -0.126384027 0.028178044 -0.178877465 4 6 0.055631213 -0.132890575 -0.001486683 5 6 0.055875174 0.036702532 0.038468500 6 6 0.149702234 0.026751371 0.027696356 7 1 -0.006689675 0.010545096 -0.005484615 8 1 0.002547554 0.010129574 0.011736841 9 6 -0.103999347 -0.064099652 -0.012366942 10 6 -0.093599641 -0.006335720 -0.009567011 11 1 0.005525896 -0.000333436 -0.000633606 12 1 0.003221181 0.004541877 -0.001079386 13 1 -0.001511758 0.009938290 -0.013323129 14 1 0.006557793 0.002466993 0.011799274 15 1 0.003159013 -0.004402352 0.003760748 16 1 0.002260608 -0.001662088 -0.006247460 17 16 0.173785821 0.113573388 0.225302047 18 8 0.010106069 -0.110009100 -0.036071706 19 8 -0.098249600 -0.042400129 -0.026655897 ------------------------------------------------------------------- Cartesian Forces: Max 0.225302047 RMS 0.068491703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.181294401 RMS 0.032262148 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00430 Eigenvalues --- 0.00441 0.00633 0.01404 0.02789 0.03066 Eigenvalues --- 0.03869 0.05540 0.05655 0.06383 0.07129 Eigenvalues --- 0.07560 0.08673 0.11013 0.11820 0.12043 Eigenvalues --- 0.12251 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16172 0.17277 0.18262 Eigenvalues --- 0.20596 0.26343 0.26379 0.27809 0.28226 Eigenvalues --- 0.28519 0.28519 0.29238 0.29835 0.29846 Eigenvalues --- 0.31461 0.31462 0.35629 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.60351 Eigenvalues --- 0.65417 RFO step: Lambda=-1.96920631D-01 EMin= 2.36824087D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.531 Iteration 1 RMS(Cart)= 0.04259500 RMS(Int)= 0.00110473 Iteration 2 RMS(Cart)= 0.00166043 RMS(Int)= 0.00033178 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00033178 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.01089 0.00000 -0.01855 -0.01875 2.86541 R2 2.87795 -0.12102 0.00000 -0.14168 -0.14194 2.73602 R3 2.02201 -0.00557 0.00000 -0.00519 -0.00519 2.01681 R4 2.88417 -0.01714 0.00000 -0.02429 -0.02441 2.85975 R5 2.11840 -0.00866 0.00000 -0.00899 -0.00899 2.10941 R6 2.88414 -0.01378 0.00000 -0.01893 -0.01908 2.86506 R7 2.88416 -0.00825 0.00000 -0.01062 -0.01060 2.87356 R8 2.88416 0.00280 0.00000 0.00345 0.00350 2.88766 R9 2.11842 0.01219 0.00000 0.01265 0.01265 2.13107 R10 2.88415 0.18129 0.00000 0.11921 0.11959 3.00374 R11 2.02201 -0.00542 0.00000 -0.00506 -0.00506 2.01695 R12 2.87795 -0.02732 0.00000 -0.03711 -0.03721 2.84074 R13 2.91018 -0.08469 0.00000 -0.09327 -0.09327 2.81691 R14 2.91018 -0.11569 0.00000 -0.12741 -0.12741 2.78277 R15 2.02201 -0.00489 0.00000 -0.00456 -0.00456 2.01745 R16 2.02201 -0.00497 0.00000 -0.00463 -0.00463 2.01738 R17 2.02201 0.01333 0.00000 0.01243 0.01243 2.03444 R18 2.02201 0.00661 0.00000 0.00616 0.00616 2.02817 R19 2.87796 0.07916 0.00000 0.05856 0.05891 2.93686 R20 3.21666 -0.10866 0.00000 -0.10428 -0.10428 3.11238 A1 1.91767 0.02871 0.00000 0.02841 0.02817 1.94584 A2 2.18276 -0.01438 0.00000 -0.01425 -0.01417 2.16859 A3 2.18276 -0.01432 0.00000 -0.01417 -0.01408 2.16868 A4 1.90352 -0.02136 0.00000 -0.00843 -0.00817 1.89535 A5 1.91765 0.01516 0.00000 0.01550 0.01540 1.93305 A6 1.90361 0.00634 0.00000 -0.00272 -0.00270 1.90091 A7 1.91767 0.00709 0.00000 0.01035 0.01022 1.92789 A8 1.90352 0.01599 0.00000 0.00315 0.00284 1.90636 A9 1.91767 -0.02320 0.00000 -0.01796 -0.01773 1.89994 A10 1.90353 -0.01158 0.00000 -0.00697 -0.00676 1.89677 A11 1.91767 0.00935 0.00000 0.00519 0.00513 1.92279 A12 1.90355 -0.00685 0.00000 -0.00957 -0.00976 1.89379 A13 1.91768 0.00060 0.00000 -0.00190 -0.00211 1.91557 A14 1.90358 0.00760 0.00000 0.00327 0.00347 1.90705 A15 1.91763 0.00072 0.00000 0.00979 0.00978 1.92742 A16 1.91766 0.01865 0.00000 0.02179 0.02178 1.93943 A17 2.18276 -0.00819 0.00000 -0.00920 -0.00921 2.17355 A18 2.18276 -0.01046 0.00000 -0.01259 -0.01260 2.17016 A19 1.91766 0.01730 0.00000 0.01551 0.01557 1.93323 A20 1.91064 -0.00626 0.00000 0.00377 0.00354 1.91418 A21 1.92430 0.00938 0.00000 0.01189 0.01148 1.93579 A22 1.91767 -0.00509 0.00000 -0.00490 -0.00568 1.91198 A23 1.91071 0.01186 0.00000 0.02462 0.02383 1.93454 A24 1.92436 0.02625 0.00000 0.04341 0.04292 1.96727 A25 2.09440 0.01069 0.00000 0.01590 0.01583 2.11022 A26 2.09440 -0.00300 0.00000 -0.00446 -0.00453 2.08986 A27 2.09440 -0.00769 0.00000 -0.01144 -0.01151 2.08289 A28 2.09440 0.00034 0.00000 0.00050 0.00050 2.09490 A29 2.09440 -0.00129 0.00000 -0.00192 -0.00192 2.09247 A30 2.09440 0.00095 0.00000 0.00141 0.00141 2.09581 A31 1.91766 -0.07005 0.00000 -0.05883 -0.05856 1.85910 A32 2.08587 -0.02109 0.00000 -0.03795 -0.03787 2.04800 A33 1.68895 0.04278 0.00000 0.03728 0.03540 1.72435 A34 1.91767 0.02021 0.00000 0.01900 0.01929 1.93696 D1 -1.03920 0.01269 0.00000 0.02055 0.02046 -1.01874 D2 3.14105 0.00798 0.00000 0.00358 0.00351 -3.13863 D3 1.03806 0.02322 0.00000 0.01781 0.01757 1.05563 D4 2.10239 0.00235 0.00000 0.00754 0.00752 2.10991 D5 -0.00055 -0.00236 0.00000 -0.00943 -0.00943 -0.00998 D6 -2.10353 0.01288 0.00000 0.00480 0.00463 -2.09891 D7 0.00091 0.00162 0.00000 -0.00467 -0.00477 -0.00386 D8 -3.14068 -0.00763 0.00000 -0.01371 -0.01368 3.12883 D9 -3.14068 0.01196 0.00000 0.00834 0.00817 -3.13251 D10 0.00091 0.00271 0.00000 -0.00071 -0.00074 0.00018 D11 1.03812 -0.01971 0.00000 -0.02655 -0.02634 1.01178 D12 -3.12947 -0.00116 0.00000 0.00037 0.00046 -3.12901 D13 3.14104 -0.01006 0.00000 -0.00642 -0.00621 3.13483 D14 -1.02655 0.00850 0.00000 0.02050 0.02059 -1.00596 D15 -1.03920 -0.02423 0.00000 -0.02015 -0.01996 -1.05916 D16 1.07640 -0.00567 0.00000 0.00677 0.00685 1.08325 D17 -1.03907 0.01853 0.00000 0.02230 0.02251 -1.01656 D18 1.03819 0.00579 0.00000 0.01234 0.01271 1.05090 D19 3.14114 0.01022 0.00000 0.01599 0.01612 -3.12592 D20 1.03811 -0.01084 0.00000 -0.01370 -0.01335 1.02476 D21 -2.10348 -0.00159 0.00000 -0.00465 -0.00446 -2.10794 D22 3.14108 -0.01158 0.00000 -0.01719 -0.01702 3.12405 D23 -0.00051 -0.00233 0.00000 -0.00815 -0.00814 -0.00865 D24 -1.03919 -0.00923 0.00000 -0.00794 -0.00798 -1.04718 D25 2.10240 0.00003 0.00000 0.00110 0.00090 2.10330 D26 -1.03920 0.02542 0.00000 0.03202 0.03185 -1.00735 D27 3.12827 -0.01140 0.00000 -0.03428 -0.03419 3.09408 D28 3.14103 0.02078 0.00000 0.03116 0.03105 -3.11111 D29 1.02531 -0.01603 0.00000 -0.03514 -0.03499 0.99032 D30 1.03808 0.01479 0.00000 0.01827 0.01814 1.05623 D31 -1.07764 -0.02203 0.00000 -0.04803 -0.04789 -1.12553 D32 1.03819 -0.00865 0.00000 -0.00719 -0.00750 1.03069 D33 2.96511 -0.01756 0.00000 -0.02500 -0.02420 2.94091 D34 -1.03909 0.00492 0.00000 0.00494 0.00434 -1.03475 D35 0.88784 -0.00399 0.00000 -0.01287 -0.01236 0.87547 D36 3.14112 -0.00100 0.00000 -0.00077 -0.00133 3.13979 D37 -1.21514 -0.00991 0.00000 -0.01858 -0.01803 -1.23318 D38 0.00090 -0.00764 0.00000 -0.00541 -0.00522 -0.00432 D39 2.10841 0.02064 0.00000 0.04984 0.04996 2.15837 D40 -2.10647 -0.01700 0.00000 -0.02770 -0.02766 -2.13413 D41 0.00104 0.01127 0.00000 0.02755 0.02753 0.02856 D42 -1.01620 -0.00883 0.00000 -0.00699 -0.00705 -1.02325 D43 2.12539 -0.01045 0.00000 -0.01131 -0.01137 2.11402 D44 1.09537 0.01454 0.00000 0.02221 0.02227 1.11764 D45 -2.04622 0.01292 0.00000 0.01789 0.01795 -2.02827 D46 2.09158 0.02047 0.00000 0.04924 0.04986 2.14144 D47 -1.05001 0.01219 0.00000 0.02720 0.02782 -1.02219 D48 -0.02009 0.00251 0.00000 0.01196 0.01134 -0.00875 D49 3.12150 -0.00577 0.00000 -0.01008 -0.01070 3.11081 D50 0.00078 -0.00772 0.00000 -0.01204 -0.01188 -0.01110 D51 -2.17699 0.02156 0.00000 0.03480 0.03570 -2.14129 Item Value Threshold Converged? Maximum Force 0.181294 0.000450 NO RMS Force 0.032262 0.000300 NO Maximum Displacement 0.146449 0.001800 NO RMS Displacement 0.042241 0.001200 NO Predicted change in Energy=-8.779718D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.542837 0.438958 0.033997 2 6 0 -3.027229 0.394005 0.044229 3 6 0 -3.883984 2.797059 0.055858 4 6 0 -5.033055 1.801277 0.037455 5 6 0 -2.514176 1.137694 -1.169783 6 6 0 -3.008882 2.557211 -1.173660 7 1 0 -4.283115 3.851656 0.039762 8 1 0 -2.662716 -0.661039 0.038358 9 6 0 -1.914655 3.540592 -1.237813 10 6 0 -1.024370 1.093376 -1.192920 11 1 0 -6.065066 2.073025 0.020476 12 1 0 -5.169274 -0.424871 0.013922 13 1 0 -0.895120 3.225328 -1.267844 14 1 0 -0.460622 1.492127 -0.366963 15 1 0 -2.141119 4.583178 -1.275078 16 1 0 -0.515157 0.659815 -2.032336 17 16 0 -3.022911 2.549603 1.368818 18 8 0 -2.523693 1.079486 1.299300 19 8 0 -1.563721 3.306614 1.470310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516309 0.000000 3 C 2.448511 2.551242 0.000000 4 C 1.447839 2.450265 1.520620 0.000000 5 C 2.460241 1.513315 2.476301 2.870978 0.000000 6 C 2.880703 2.482549 1.528086 2.476997 1.503255 7 H 3.422572 3.678671 1.127714 2.183225 3.457996 8 H 2.178272 1.116254 3.667458 3.417822 2.171891 9 C 4.259691 3.575257 2.470766 3.791562 2.477492 10 C 3.783279 2.455831 3.555191 4.252588 1.490645 11 H 2.233280 3.471041 2.298390 1.067324 3.860101 12 H 1.067252 2.293432 3.469087 2.230436 3.300350 13 H 4.771215 3.779394 3.296804 4.566644 2.643705 14 H 4.234905 2.821777 3.687959 4.600682 2.233210 15 H 4.965530 4.480507 2.828284 4.221968 3.467221 16 H 4.532187 3.270059 4.503040 5.098860 2.229001 17 S 2.923481 2.530051 1.589511 2.524519 2.949032 18 O 2.467430 1.516125 2.519245 2.900023 2.469787 19 O 4.377394 3.557929 2.764768 4.044181 3.546502 6 7 8 9 10 6 C 0.000000 7 H 2.184411 0.000000 8 H 3.456292 4.794801 0.000000 9 C 1.472578 2.708978 4.454426 0.000000 10 C 2.466064 4.443764 2.697814 2.604513 0.000000 11 H 3.316724 2.517787 4.364792 4.578532 5.276425 12 H 3.869167 4.367451 2.517777 5.280556 4.576218 13 H 2.218838 3.685191 4.464797 1.067589 2.137180 14 H 2.877289 4.510461 3.106386 2.658722 1.076578 15 H 2.206319 2.617647 5.431298 1.067549 3.665051 16 H 3.249015 5.355273 3.262582 3.299808 1.073262 17 S 2.542528 2.247186 3.494007 3.000803 3.560515 18 O 2.921405 3.516664 2.153771 3.586769 2.908492 19 O 3.104943 3.120680 4.358963 2.740773 3.504586 11 12 13 14 15 11 H 0.000000 12 H 2.653671 0.000000 13 H 5.451231 5.765004 0.000000 14 H 5.647774 5.098172 2.001090 0.000000 15 H 4.834945 5.992646 1.842911 3.633640 0.000000 16 H 6.083806 5.198512 2.703827 1.862575 4.313927 17 S 3.361526 3.910257 3.454864 3.270553 3.450097 18 O 3.894076 3.303692 3.721171 2.683835 4.364589 19 O 4.887317 5.389347 2.819774 2.807983 3.082233 16 17 18 19 16 H 0.000000 17 S 4.629037 0.000000 18 O 3.912817 1.554122 0.000000 19 O 4.513709 1.646998 2.431233 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 -2.181493 0.611668 0.003370 2 6 0 -0.943039 1.009717 -0.775721 3 6 0 -0.392693 -0.712166 1.024578 4 6 0 -1.872746 -0.363290 1.028246 5 6 0 0.075569 1.572383 0.191733 6 6 0 0.411924 0.566040 1.256587 7 1 0 -0.166993 -1.457891 1.839865 8 1 0 -1.194245 1.763364 -1.559898 9 6 0 1.853225 0.272377 1.326587 10 6 0 1.298307 1.988319 -0.552535 11 1 0 -2.587291 -0.777419 1.704341 12 1 0 -3.155908 1.009624 -0.173190 13 1 0 2.542127 0.745370 0.662180 14 1 0 1.843345 1.268235 -1.138564 15 1 0 2.220043 -0.407161 2.063699 16 1 0 1.631836 3.007392 -0.506283 17 16 0 -0.020087 -1.315501 -0.397989 18 8 0 -0.367334 -0.222100 -1.446411 19 8 0 1.579103 -1.499624 -0.746262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4237546 1.2898433 1.0730281 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 359.0736837391 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: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999630 0.024723 -0.006935 -0.008960 Ang= 3.12 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. Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.259586287672 A.U. after 24 cycles NFock= 23 Conv=0.43D-08 -V/T= 1.0076 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 -0.023962929 0.105540123 0.006193361 2 6 -0.007229433 -0.024938559 -0.024942184 3 6 -0.099168616 0.027455787 -0.136814780 4 6 0.042355245 -0.095965856 0.000331807 5 6 0.049389107 0.028175722 0.031881508 6 6 0.120300638 0.022662617 0.034629904 7 1 -0.002896875 0.003534987 -0.003238377 8 1 0.002775025 0.006896865 0.010993622 9 6 -0.082411396 -0.050765229 -0.014578417 10 6 -0.073493504 -0.005138523 -0.011109265 11 1 0.001136079 0.002926679 -0.000300492 12 1 0.002073268 -0.001282214 -0.000784333 13 1 0.000370267 0.009511187 -0.013113538 14 1 0.006328407 0.002872363 0.008265964 15 1 0.004629229 0.000244572 0.004745423 16 1 0.003788105 -0.002234105 -0.004862869 17 16 0.137048783 0.097172808 0.166067268 18 8 0.004789267 -0.088068814 -0.034059149 19 8 -0.085820667 -0.038600410 -0.019305453 ------------------------------------------------------------------- Cartesian Forces: Max 0.166067268 RMS 0.053571580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130680323 RMS 0.024332186 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.24D-02 DEPred=-8.78D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 5.0454D-01 1.0047D+00 Trust test= 1.05D+00 RLast= 3.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07483943 RMS(Int)= 0.01155978 Iteration 2 RMS(Cart)= 0.01562155 RMS(Int)= 0.00195285 Iteration 3 RMS(Cart)= 0.00007922 RMS(Int)= 0.00195213 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00195213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86541 -0.00326 -0.03751 0.00000 -0.03873 2.82667 R2 2.73602 -0.08380 -0.28387 0.00000 -0.28534 2.45068 R3 2.01681 -0.00016 -0.01039 0.00000 -0.01039 2.00643 R4 2.85975 -0.00775 -0.04883 0.00000 -0.04946 2.81029 R5 2.10941 -0.00567 -0.01798 0.00000 -0.01798 2.09144 R6 2.86506 -0.01464 -0.03815 0.00000 -0.03901 2.82605 R7 2.87356 -0.00466 -0.02121 0.00000 -0.02118 2.85237 R8 2.88766 0.00312 0.00701 0.00000 0.00726 2.89492 R9 2.13107 0.00438 0.02531 0.00000 0.02531 2.15638 R10 3.00374 0.13068 0.23918 0.00000 0.24115 3.24489 R11 2.01695 -0.00035 -0.01011 0.00000 -0.01011 2.00684 R12 2.84074 -0.01460 -0.07442 0.00000 -0.07496 2.76578 R13 2.81691 -0.06309 -0.18653 0.00000 -0.18653 2.63038 R14 2.78277 -0.08391 -0.25482 0.00000 -0.25482 2.52795 R15 2.01745 -0.00209 -0.00911 0.00000 -0.00911 2.00834 R16 2.01738 -0.00091 -0.00926 0.00000 -0.00926 2.00811 R17 2.03444 0.01072 0.02486 0.00000 0.02486 2.05930 R18 2.02817 0.00650 0.01233 0.00000 0.01233 2.04050 R19 2.93686 0.06744 0.11781 0.00000 0.11963 3.05650 R20 3.11238 -0.09497 -0.20856 0.00000 -0.20856 2.90382 A1 1.94584 0.01943 0.05633 0.00000 0.05499 2.00083 A2 2.16859 -0.01212 -0.02833 0.00000 -0.02791 2.14069 A3 2.16868 -0.00739 -0.02816 0.00000 -0.02768 2.14100 A4 1.89535 -0.01341 -0.01634 0.00000 -0.01490 1.88045 A5 1.93305 0.01086 0.03081 0.00000 0.03023 1.96329 A6 1.90091 0.00363 -0.00540 0.00000 -0.00541 1.89550 A7 1.92789 0.00630 0.02044 0.00000 0.01968 1.94757 A8 1.90636 0.00905 0.00567 0.00000 0.00403 1.91039 A9 1.89994 -0.01628 -0.03546 0.00000 -0.03411 1.86583 A10 1.89677 -0.00597 -0.01353 0.00000 -0.01225 1.88452 A11 1.92279 0.00599 0.01025 0.00000 0.00989 1.93269 A12 1.89379 -0.00592 -0.01951 0.00000 -0.02054 1.87325 A13 1.91557 0.00023 -0.00422 0.00000 -0.00536 1.91021 A14 1.90705 0.00422 0.00694 0.00000 0.00780 1.91485 A15 1.92742 0.00128 0.01956 0.00000 0.01962 1.94703 A16 1.93943 0.01507 0.04356 0.00000 0.04336 1.98280 A17 2.17355 -0.00444 -0.01843 0.00000 -0.01843 2.15512 A18 2.17016 -0.01068 -0.02520 0.00000 -0.02520 2.14496 A19 1.93323 0.01206 0.03115 0.00000 0.03146 1.96469 A20 1.91418 0.00002 0.00708 0.00000 0.00570 1.91988 A21 1.93579 0.00596 0.02297 0.00000 0.02069 1.95648 A22 1.91198 -0.00393 -0.01137 0.00000 -0.01600 1.89598 A23 1.93454 0.01268 0.04765 0.00000 0.04269 1.97723 A24 1.96727 0.02050 0.08583 0.00000 0.08294 2.05021 A25 2.11022 0.00994 0.03166 0.00000 0.03126 2.14149 A26 2.08986 -0.00056 -0.00906 0.00000 -0.00946 2.08041 A27 2.08289 -0.00950 -0.02301 0.00000 -0.02341 2.05948 A28 2.09490 0.00063 0.00100 0.00000 0.00099 2.09588 A29 2.09247 0.00049 -0.00384 0.00000 -0.00386 2.08862 A30 2.09581 -0.00112 0.00282 0.00000 0.00281 2.09861 A31 1.85910 -0.05132 -0.11711 0.00000 -0.11483 1.74427 A32 2.04800 -0.01612 -0.07575 0.00000 -0.07461 1.97338 A33 1.72435 0.03007 0.07079 0.00000 0.05931 1.78366 A34 1.93696 0.01696 0.03858 0.00000 0.03989 1.97684 D1 -1.01874 0.01061 0.04092 0.00000 0.04043 -0.97831 D2 -3.13863 0.00472 0.00701 0.00000 0.00653 -3.13211 D3 1.05563 0.01585 0.03513 0.00000 0.03378 1.08940 D4 2.10991 0.00321 0.01504 0.00000 0.01498 2.12489 D5 -0.00998 -0.00268 -0.01887 0.00000 -0.01893 -0.02891 D6 -2.09891 0.00845 0.00925 0.00000 0.00832 -2.09058 D7 -0.00386 0.00105 -0.00955 0.00000 -0.01003 -0.01389 D8 3.12883 -0.00575 -0.02736 0.00000 -0.02708 3.10175 D9 -3.13251 0.00849 0.01633 0.00000 0.01543 -3.11708 D10 0.00018 0.00169 -0.00148 0.00000 -0.00162 -0.00144 D11 1.01178 -0.01527 -0.05269 0.00000 -0.05164 0.96013 D12 -3.12901 0.00033 0.00093 0.00000 0.00140 -3.12760 D13 3.13483 -0.00656 -0.01243 0.00000 -0.01135 3.12348 D14 -1.00596 0.00905 0.04119 0.00000 0.04170 -0.96426 D15 -1.05916 -0.01705 -0.03992 0.00000 -0.03884 -1.09800 D16 1.08325 -0.00145 0.01369 0.00000 0.01421 1.09745 D17 -1.01656 0.01381 0.04501 0.00000 0.04604 -0.97053 D18 1.05090 0.00498 0.02542 0.00000 0.02727 1.07818 D19 -3.12592 0.00822 0.03224 0.00000 0.03293 -3.09298 D20 1.02476 -0.00856 -0.02669 0.00000 -0.02483 0.99994 D21 -2.10794 -0.00182 -0.00892 0.00000 -0.00793 -2.11587 D22 3.12405 -0.00837 -0.03405 0.00000 -0.03310 3.09096 D23 -0.00865 -0.00163 -0.01628 0.00000 -0.01619 -0.02485 D24 -1.04718 -0.00687 -0.01597 0.00000 -0.01605 -1.06322 D25 2.10330 -0.00013 0.00180 0.00000 0.00086 2.10416 D26 -1.00735 0.01993 0.06370 0.00000 0.06256 -0.94479 D27 3.09408 -0.01236 -0.06837 0.00000 -0.06752 3.02656 D28 -3.11111 0.01615 0.06210 0.00000 0.06118 -3.04993 D29 0.99032 -0.01614 -0.06998 0.00000 -0.06890 0.92142 D30 1.05623 0.01177 0.03629 0.00000 0.03530 1.09152 D31 -1.12553 -0.02052 -0.09579 0.00000 -0.09478 -1.22031 D32 1.03069 -0.00671 -0.01500 0.00000 -0.01701 1.01368 D33 2.94091 -0.01123 -0.04840 0.00000 -0.04361 2.89729 D34 -1.03475 0.00149 0.00868 0.00000 0.00504 -1.02971 D35 0.87547 -0.00304 -0.02473 0.00000 -0.02157 0.85390 D36 3.13979 -0.00231 -0.00266 0.00000 -0.00608 3.13371 D37 -1.23318 -0.00683 -0.03607 0.00000 -0.03268 -1.26586 D38 -0.00432 -0.00563 -0.01045 0.00000 -0.00923 -0.01355 D39 2.15837 0.02242 0.09993 0.00000 0.10053 2.25890 D40 -2.13413 -0.01804 -0.05531 0.00000 -0.05492 -2.18905 D41 0.02856 0.01001 0.05506 0.00000 0.05484 0.08340 D42 -1.02325 -0.00875 -0.01410 0.00000 -0.01440 -1.03765 D43 2.11402 -0.00939 -0.02273 0.00000 -0.02303 2.09100 D44 1.11764 0.01049 0.04453 0.00000 0.04482 1.16246 D45 -2.02827 0.00985 0.03590 0.00000 0.03619 -1.99208 D46 2.14144 0.02069 0.09972 0.00000 0.10317 2.24461 D47 -1.02219 0.01399 0.05564 0.00000 0.05912 -0.96307 D48 -0.00875 0.00138 0.02268 0.00000 0.01920 0.01046 D49 3.11081 -0.00532 -0.02139 0.00000 -0.02485 3.08596 D50 -0.01110 -0.00535 -0.02375 0.00000 -0.02253 -0.03362 D51 -2.14129 0.01795 0.07140 0.00000 0.07588 -2.06540 Item Value Threshold Converged? Maximum Force 0.130680 0.000450 NO RMS Force 0.024332 0.000300 NO Maximum Displacement 0.288427 0.001800 NO RMS Displacement 0.082370 0.001200 NO Predicted change in Energy=-1.083335D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.502991 0.542762 0.007560 2 6 0 -3.013054 0.412747 0.032796 3 6 0 -3.840922 2.798020 0.065068 4 6 0 -4.939321 1.763981 0.014024 5 6 0 -2.471988 1.175027 -1.123822 6 6 0 -2.919349 2.568508 -1.136941 7 1 0 -4.275555 3.851913 0.014795 8 1 0 -2.679880 -0.642531 0.016720 9 6 0 -1.984550 3.515402 -1.275043 10 6 0 -1.084375 1.070224 -1.155915 11 1 0 -5.969111 2.018418 -0.036783 12 1 0 -5.150435 -0.296898 -0.048221 13 1 0 -0.951364 3.290822 -1.382566 14 1 0 -0.490640 1.417322 -0.310623 15 1 0 -2.283177 4.533190 -1.339465 16 1 0 -0.601183 0.632689 -2.016746 17 16 0 -2.967256 2.544680 1.521447 18 8 0 -2.503488 1.010290 1.305488 19 8 0 -1.623064 3.288529 1.554317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495811 0.000000 3 C 2.351134 2.525061 0.000000 4 C 1.296842 2.353016 1.509411 0.000000 5 C 2.409306 1.487141 2.433423 2.780160 0.000000 6 C 2.814508 2.454460 1.531927 2.460136 1.463590 7 H 3.316965 3.663617 1.141106 2.190901 3.422721 8 H 2.174566 1.106741 3.631494 3.300966 2.155823 9 C 4.101732 3.520615 2.399302 3.668765 2.395375 10 C 3.649497 2.359050 3.474857 4.087868 1.391936 11 H 2.080633 3.364712 2.268775 1.061973 3.758035 12 H 1.061756 2.253565 3.362466 2.072599 3.239994 13 H 4.700887 3.812759 3.269258 4.492828 2.618366 14 H 4.118866 2.736728 3.643057 4.473961 2.155398 15 H 4.760837 4.403848 2.722150 4.068851 3.370373 16 H 4.396590 3.172715 4.417977 4.921715 2.142745 17 S 2.942450 2.600638 1.717124 2.602087 3.019717 18 O 2.429240 1.495480 2.554085 2.858183 2.435093 19 O 4.269153 3.537969 2.716129 3.961604 3.515679 6 7 8 9 10 6 C 0.000000 7 H 2.193836 0.000000 8 H 3.420388 4.769298 0.000000 9 C 1.337733 2.650589 4.409143 0.000000 10 C 2.369039 4.392264 2.618060 2.608334 0.000000 11 H 3.288464 2.496497 4.231140 4.432942 5.100213 12 H 3.791255 4.240521 2.495460 5.105052 4.430446 13 H 2.110695 3.649340 4.518522 1.062766 2.236095 14 H 2.811879 4.512063 3.023726 2.750239 1.089732 15 H 2.075019 2.503543 5.365138 1.062648 3.669190 16 H 3.145687 5.290706 3.175241 3.282356 1.079787 17 S 2.658927 2.385478 3.536255 3.119034 3.589921 18 O 2.926849 3.589001 2.103295 3.633735 2.841827 19 O 3.072728 3.118210 4.351356 2.861368 3.543505 11 12 13 14 15 11 H 0.000000 12 H 2.455820 0.000000 13 H 5.348638 5.681938 0.000000 14 H 5.518147 4.972031 2.207110 0.000000 15 H 4.648351 5.763526 1.821829 3.739030 0.000000 16 H 5.886862 5.043304 2.755083 1.881149 4.301363 17 S 3.422889 3.912122 3.613010 3.280403 3.550627 18 O 3.850786 3.247706 3.851695 2.613245 4.410799 19 O 4.799261 5.278803 3.012718 2.874336 3.218526 16 17 18 19 16 H 0.000000 17 S 4.666135 0.000000 18 O 3.846893 1.617428 0.000000 19 O 4.566204 1.536634 2.455084 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 -2.128375 0.472732 0.075857 2 6 0 -1.004316 0.873841 -0.825837 3 6 0 -0.300891 -0.579520 1.115520 4 6 0 -1.777017 -0.266055 1.082108 5 6 0 0.019572 1.561783 0.004812 6 6 0 0.463873 0.747685 1.137038 7 1 0 -0.037414 -1.184945 2.046199 8 1 0 -1.341989 1.510428 -1.665843 9 6 0 1.781882 0.595870 1.308306 10 6 0 1.082925 1.972714 -0.793875 11 1 0 -2.454756 -0.600664 1.828093 12 1 0 -3.127914 0.797296 -0.075487 13 1 0 2.499797 1.046220 0.667015 14 1 0 1.654254 1.239414 -1.362533 15 1 0 2.136090 0.053096 2.150418 16 1 0 1.330419 3.021915 -0.856030 17 16 0 0.072023 -1.439617 -0.323119 18 8 0 -0.411049 -0.360412 -1.426764 19 8 0 1.581454 -1.529986 -0.596423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3900857 1.3351421 1.0912941 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 361.6849485016 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: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997942 0.055622 -0.014080 -0.028634 Ang= 7.35 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. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.168606600588 A.U. after 21 cycles NFock= 20 Conv=0.39D-08 -V/T= 1.0049 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 0.011239866 -0.051210072 0.004656129 2 6 -0.001690884 -0.031331282 -0.005533761 3 6 -0.065417183 0.034342645 -0.070778914 4 6 -0.014732120 0.057830216 0.004649372 5 6 0.010299046 0.008450194 0.015553730 6 6 0.020584651 -0.023444861 0.056239818 7 1 0.003979477 -0.008445078 0.001693733 8 1 0.003038344 -0.000061673 0.009274544 9 6 -0.001868405 0.022730834 -0.028038368 10 6 -0.002614025 -0.009801054 -0.015311791 11 1 -0.009977699 0.011259650 0.000048361 12 1 -0.001538676 -0.015874691 -0.000698049 13 1 0.007052859 0.010075427 -0.013551891 14 1 0.007587162 0.004880134 0.001263582 15 1 0.007142138 0.012309097 0.005266798 16 1 0.007666496 -0.004793969 -0.002011977 17 16 0.063493847 0.052541964 0.065972993 18 8 -0.001049613 -0.050379887 -0.022495356 19 8 -0.043195281 -0.019077594 -0.006198953 ------------------------------------------------------------------- Cartesian Forces: Max 0.070778914 RMS 0.027110865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070869018 RMS 0.014753060 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00238 0.00253 0.00432 Eigenvalues --- 0.00442 0.00611 0.01138 0.02087 0.02552 Eigenvalues --- 0.03516 0.05352 0.05664 0.06642 0.07182 Eigenvalues --- 0.08144 0.08826 0.11149 0.11343 0.12659 Eigenvalues --- 0.13175 0.15086 0.15813 0.15978 0.15996 Eigenvalues --- 0.16000 0.16000 0.16015 0.18103 0.18429 Eigenvalues --- 0.20402 0.26103 0.26198 0.27023 0.27714 Eigenvalues --- 0.28476 0.29023 0.29583 0.29819 0.31084 Eigenvalues --- 0.31451 0.31512 0.36992 0.37204 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.45789 0.55996 Eigenvalues --- 0.65231 RFO step: Lambda=-7.65360233D-02 EMin= 2.35804775D-03 Quartic linear search produced a step of 0.05374. Iteration 1 RMS(Cart)= 0.09774944 RMS(Int)= 0.00650041 Iteration 2 RMS(Cart)= 0.00892592 RMS(Int)= 0.00254627 Iteration 3 RMS(Cart)= 0.00009985 RMS(Int)= 0.00254479 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00254479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82667 0.01176 -0.00208 0.02491 0.02191 2.84859 R2 2.45068 0.07087 -0.01534 0.12442 0.10773 2.55841 R3 2.00643 0.01353 -0.00056 0.02699 0.02643 2.03286 R4 2.81029 0.02068 -0.00266 0.03939 0.03634 2.84663 R5 2.09144 0.00084 -0.00097 -0.00172 -0.00268 2.08875 R6 2.82605 -0.01056 -0.00210 -0.03877 -0.04212 2.78393 R7 2.85237 0.00109 -0.00114 -0.00045 -0.00180 2.85058 R8 2.89492 0.01103 0.00039 0.02182 0.02450 2.91942 R9 2.15638 -0.00939 0.00136 -0.01811 -0.01675 2.13963 R10 3.24489 0.05554 0.01296 0.13186 0.14536 3.39025 R11 2.00684 0.01237 -0.00054 0.02455 0.02400 2.03084 R12 2.76578 0.03239 -0.00403 0.05062 0.04912 2.81490 R13 2.63038 0.01370 -0.01002 -0.00295 -0.01297 2.61740 R14 2.52795 0.04430 -0.01369 0.06404 0.05035 2.57830 R15 2.00834 0.00610 -0.00049 0.01116 0.01067 2.01901 R16 2.00811 0.00946 -0.00050 0.01844 0.01794 2.02605 R17 2.05930 0.00667 0.00134 0.01982 0.02116 2.08045 R18 2.04050 0.00698 0.00066 0.01779 0.01845 2.05895 R19 3.05650 0.05116 0.00643 0.09789 0.10296 3.15945 R20 2.90382 -0.04715 -0.01121 -0.15166 -0.16287 2.74095 A1 2.00083 -0.00414 0.00296 0.00132 0.00342 2.00425 A2 2.14069 -0.00635 -0.00150 -0.03570 -0.03679 2.10390 A3 2.14100 0.01040 -0.00149 0.03405 0.03293 2.17393 A4 1.88045 0.00322 -0.00080 0.01703 0.01558 1.89603 A5 1.96329 -0.00147 0.00162 0.00779 0.00811 1.97139 A6 1.89550 0.00131 -0.00029 -0.02012 -0.01974 1.87575 A7 1.94757 0.00706 0.00106 0.03938 0.03984 1.98741 A8 1.91039 -0.00798 0.00022 -0.03554 -0.03535 1.87504 A9 1.86583 -0.00260 -0.00183 -0.01201 -0.01366 1.85217 A10 1.88452 0.00962 -0.00066 0.03178 0.03155 1.91607 A11 1.93269 -0.00478 0.00053 -0.01251 -0.01232 1.92036 A12 1.87325 -0.00306 -0.00110 -0.02265 -0.02368 1.84956 A13 1.91021 0.00221 -0.00029 0.01364 0.01220 1.92241 A14 1.91485 -0.01079 0.00042 -0.04609 -0.04376 1.87110 A15 1.94703 0.00671 0.00105 0.03470 0.03505 1.98208 A16 1.98280 0.00001 0.00233 0.01113 0.01326 1.99606 A17 2.15512 0.00854 -0.00099 0.03004 0.02913 2.18426 A18 2.14496 -0.00861 -0.00135 -0.04141 -0.04270 2.10226 A19 1.96469 0.00522 0.00169 0.02056 0.02410 1.98880 A20 1.91988 0.00851 0.00031 0.06552 0.06152 1.98140 A21 1.95648 -0.00080 0.00111 0.02683 0.02222 1.97869 A22 1.89598 0.00298 -0.00086 0.01486 0.00901 1.90499 A23 1.97723 0.01078 0.00229 0.08983 0.07773 2.05496 A24 2.05021 0.00702 0.00446 0.09124 0.08316 2.13337 A25 2.14149 0.00957 0.00168 0.04438 0.04580 2.18729 A26 2.08041 0.00497 -0.00051 0.01827 0.01751 2.09791 A27 2.05948 -0.01472 -0.00126 -0.06505 -0.06656 1.99292 A28 2.09588 0.00247 0.00005 0.01032 0.01034 2.10622 A29 2.08862 0.00417 -0.00021 0.01650 0.01626 2.10488 A30 2.09861 -0.00663 0.00015 -0.02665 -0.02653 2.07208 A31 1.74427 -0.01114 -0.00617 -0.02861 -0.03391 1.71036 A32 1.97338 -0.00782 -0.00401 -0.04876 -0.05267 1.92072 A33 1.78366 0.00735 0.00319 0.03237 0.03397 1.81763 A34 1.97684 0.01315 0.00214 0.04803 0.04921 2.02605 D1 -0.97831 0.00957 0.00217 0.04858 0.05061 -0.92769 D2 -3.13211 -0.00067 0.00035 -0.01842 -0.01813 3.13295 D3 1.08940 0.00259 0.00182 0.00482 0.00660 1.09601 D4 2.12489 0.00747 0.00081 0.03974 0.04071 2.16560 D5 -0.02891 -0.00277 -0.00102 -0.02725 -0.02803 -0.05694 D6 -2.09058 0.00048 0.00045 -0.00401 -0.00330 -2.09388 D7 -0.01389 0.00155 -0.00054 -0.00031 -0.00064 -0.01453 D8 3.10175 -0.00126 -0.00146 -0.01082 -0.01218 3.08956 D9 -3.11708 0.00407 0.00083 0.01025 0.01146 -3.10561 D10 -0.00144 0.00126 -0.00009 -0.00027 -0.00008 -0.00152 D11 0.96013 -0.00362 -0.00278 -0.03056 -0.03371 0.92642 D12 -3.12760 0.00582 0.00008 0.07092 0.07150 -3.05610 D13 3.12348 0.00136 -0.00061 0.01672 0.01631 3.13979 D14 -0.96426 0.01080 0.00224 0.11820 0.12152 -0.84274 D15 -1.09800 -0.00262 -0.00209 0.00330 0.00026 -1.09774 D16 1.09745 0.00682 0.00076 0.10478 0.10547 1.20292 D17 -0.97053 -0.00164 0.00247 -0.00180 0.00025 -0.97027 D18 1.07818 -0.00152 0.00147 -0.01285 -0.01095 1.06723 D19 -3.09298 0.00090 0.00177 0.00721 0.00909 -3.08389 D20 0.99994 -0.00778 -0.00133 -0.04216 -0.04191 0.95802 D21 -2.11587 -0.00528 -0.00043 -0.03292 -0.03213 -2.14800 D22 3.09096 -0.00192 -0.00178 -0.01312 -0.01448 3.07648 D23 -0.02485 0.00058 -0.00087 -0.00388 -0.00469 -0.02954 D24 -1.06322 0.00146 -0.00086 0.00741 0.00603 -1.05719 D25 2.10416 0.00396 0.00005 0.01665 0.01582 2.11997 D26 -0.94479 0.00538 0.00336 0.04191 0.04482 -0.89997 D27 3.02656 -0.01615 -0.00363 -0.17383 -0.17648 2.85008 D28 -3.04993 0.00409 0.00329 0.02994 0.03273 -3.01720 D29 0.92142 -0.01745 -0.00370 -0.18580 -0.18857 0.73285 D30 1.09152 0.00130 0.00190 0.00778 0.01001 1.10153 D31 -1.22031 -0.02023 -0.00509 -0.20796 -0.21130 -1.43161 D32 1.01368 0.00259 -0.00091 -0.00447 -0.00478 1.00890 D33 2.89729 0.00279 -0.00234 0.00210 0.00172 2.89901 D34 -1.02971 -0.00137 0.00027 -0.00492 -0.00699 -1.03670 D35 0.85390 -0.00117 -0.00116 0.00165 -0.00049 0.85341 D36 3.13371 -0.00123 -0.00033 -0.01365 -0.01476 3.11895 D37 -1.26586 -0.00104 -0.00176 -0.00708 -0.00826 -1.27412 D38 -0.01355 -0.00331 -0.00050 -0.01297 -0.01283 -0.02639 D39 2.25890 0.02118 0.00540 0.21023 0.21520 2.47411 D40 -2.18905 -0.01811 -0.00295 -0.13759 -0.13930 -2.32836 D41 0.08340 0.00637 0.00295 0.08561 0.08873 0.17214 D42 -1.03765 -0.01031 -0.00077 -0.09675 -0.10004 -1.13769 D43 2.09100 -0.00903 -0.00124 -0.08105 -0.08479 2.00620 D44 1.16246 0.00247 0.00241 0.00051 0.00543 1.16789 D45 -1.99208 0.00375 0.00195 0.01622 0.02068 -1.97140 D46 2.24461 0.02092 0.00554 0.22284 0.23449 2.47910 D47 -0.96307 0.01719 0.00318 0.17678 0.18609 -0.77698 D48 0.01046 -0.00091 0.00103 0.02452 0.01942 0.02988 D49 3.08596 -0.00464 -0.00134 -0.02153 -0.02898 3.05698 D50 -0.03362 -0.00074 -0.00121 0.00414 0.00258 -0.03104 D51 -2.06540 0.00903 0.00408 0.05575 0.06032 -2.00508 Item Value Threshold Converged? Maximum Force 0.070869 0.000450 NO RMS Force 0.014753 0.000300 NO Maximum Displacement 0.471837 0.001800 NO RMS Displacement 0.097466 0.001200 NO Predicted change in Energy=-5.741454D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.517418 0.516446 0.008727 2 6 0 -3.019813 0.353845 0.063643 3 6 0 -3.849930 2.827505 0.091892 4 6 0 -4.950655 1.799099 0.012909 5 6 0 -2.406009 1.171339 -1.042747 6 6 0 -2.836354 2.597380 -1.051084 7 1 0 -4.287066 3.869586 0.021519 8 1 0 -2.700999 -0.704492 0.067510 9 6 0 -1.978870 3.614517 -1.353858 10 6 0 -1.034766 1.010590 -1.153519 11 1 0 -5.977587 2.105531 -0.067318 12 1 0 -5.158030 -0.343722 -0.074627 13 1 0 -0.954151 3.496391 -1.632251 14 1 0 -0.363417 1.341144 -0.346012 15 1 0 -2.340423 4.621268 -1.426100 16 1 0 -0.599666 0.556197 -2.043088 17 16 0 -2.990277 2.513013 1.634841 18 8 0 -2.559495 0.924415 1.341471 19 8 0 -1.726777 3.225044 1.654181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507407 0.000000 3 C 2.406958 2.609383 0.000000 4 C 1.353850 2.412361 1.508461 0.000000 5 C 2.447964 1.506369 2.472892 2.825547 0.000000 6 C 2.877405 2.511915 1.544891 2.497920 1.489583 7 H 3.361067 3.737397 1.132243 2.174245 3.457105 8 H 2.189411 1.105321 3.714248 3.366289 2.199643 9 C 4.230710 3.704707 2.492077 3.741030 2.499672 10 C 3.704573 2.419340 3.574546 4.161309 1.385070 11 H 2.159414 3.440056 2.252448 1.074675 3.818422 12 H 1.075742 2.253374 3.434463 2.154611 3.287292 13 H 4.926434 4.125362 3.435930 4.643211 2.803796 14 H 4.249904 2.863392 3.815337 4.623992 2.164822 15 H 4.862880 4.570755 2.792937 4.104717 3.471782 16 H 4.422703 3.215023 4.503464 4.970215 2.154520 17 S 2.993774 2.670495 1.794045 2.642616 3.051382 18 O 2.403353 1.473190 2.616948 2.871898 2.401879 19 O 4.222759 3.527823 2.665813 3.888507 3.457236 6 7 8 9 10 6 C 0.000000 7 H 2.207612 0.000000 8 H 3.488829 4.841478 0.000000 9 C 1.364375 2.698979 4.603868 0.000000 10 C 2.402939 4.486873 2.684912 2.777032 0.000000 11 H 3.328221 2.444922 4.318615 4.463403 5.177858 12 H 3.872173 4.303462 2.487440 5.235566 4.472078 13 H 2.165333 3.739325 4.856757 1.068413 2.532764 14 H 2.861935 4.682212 3.133675 2.965412 1.100928 15 H 2.117241 2.539694 5.542978 1.072141 3.849161 16 H 3.186420 5.370108 3.234125 3.424991 1.089549 17 S 2.691654 2.474824 3.590620 3.341942 3.722399 18 O 2.932538 3.660711 2.072762 3.852087 2.925269 19 O 2.990582 3.104206 4.348321 3.043606 3.642234 11 12 13 14 15 11 H 0.000000 12 H 2.582744 0.000000 13 H 5.442281 5.902988 0.000000 14 H 5.672818 5.089277 2.578462 0.000000 15 H 4.626466 5.866559 1.797108 3.979240 0.000000 16 H 5.935162 5.046125 2.989847 1.884681 4.464942 17 S 3.462283 3.972703 3.973253 3.492484 3.773117 18 O 3.881118 3.219611 4.246789 2.800717 4.623220 19 O 4.720832 5.243889 3.386919 3.067344 3.437169 16 17 18 19 16 H 0.000000 17 S 4.803261 0.000000 18 O 3.928327 1.671910 0.000000 19 O 4.697118 1.450446 2.466597 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 -1.813393 1.206794 0.289811 2 6 0 -0.719538 1.232628 -0.747054 3 6 0 -0.366794 -0.505224 1.167188 4 6 0 -1.627999 0.313176 1.289804 5 6 0 0.601893 1.418278 -0.048123 6 6 0 0.854488 0.432239 1.039434 7 1 0 -0.250428 -1.176181 2.071760 8 1 0 -0.906408 1.966080 -1.552574 9 6 0 2.090084 -0.099894 1.266714 10 6 0 1.670958 1.564294 -0.916568 11 1 0 -2.278339 0.188030 2.136163 12 1 0 -2.638769 1.894193 0.230995 13 1 0 2.977766 0.146256 0.725477 14 1 0 1.976116 0.737085 -1.575846 15 1 0 2.252528 -0.747121 2.105877 16 1 0 2.227558 2.499998 -0.958646 17 16 0 -0.509893 -1.404040 -0.378855 18 8 0 -0.693699 -0.089771 -1.395808 19 8 0 0.776208 -1.962410 -0.750289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3061039 1.2948288 1.0579096 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 357.4781446503 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: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981798 -0.013370 -0.050431 0.182620 Ang= -21.90 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. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.121157011542 A.U. after 23 cycles NFock= 22 Conv=0.52D-08 -V/T= 1.0035 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 -0.008482940 0.017710059 -0.001028660 2 6 -0.005393196 0.000648672 -0.006122423 3 6 -0.034823741 0.012111105 -0.050153703 4 6 0.013830232 -0.012506824 0.001352273 5 6 0.006266467 0.022277733 0.017625866 6 6 0.033294378 -0.008092282 0.042653963 7 1 0.007266355 -0.008008182 0.003470133 8 1 0.002733086 0.001789931 0.004180276 9 6 -0.025419249 -0.013859112 -0.013804092 10 6 -0.006162874 -0.002569698 -0.010000486 11 1 -0.001458917 0.002284438 0.001079948 12 1 0.000805823 -0.002571172 0.000416490 13 1 -0.002342193 0.000930604 -0.007449445 14 1 0.002266387 -0.001729689 -0.001179385 15 1 0.004152855 0.004185309 0.005640629 16 1 0.004320187 0.000402012 -0.000535266 17 16 0.001400750 0.002778366 0.018965437 18 8 -0.003730565 -0.026058787 -0.006834568 19 8 0.011477154 0.010277516 0.001723011 ------------------------------------------------------------------- Cartesian Forces: Max 0.050153703 RMS 0.014123770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021285765 RMS 0.005832593 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.74D-02 DEPred=-5.74D-02 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 6.87D-01 DXNew= 8.4853D-01 2.0603D+00 Trust test= 8.26D-01 RLast= 6.87D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00246 0.00280 0.00433 Eigenvalues --- 0.00443 0.00609 0.01108 0.01723 0.02087 Eigenvalues --- 0.03348 0.05034 0.05538 0.06792 0.07450 Eigenvalues --- 0.07925 0.09022 0.10896 0.11768 0.12801 Eigenvalues --- 0.14550 0.15108 0.15548 0.15963 0.15994 Eigenvalues --- 0.16000 0.16000 0.16086 0.19207 0.19597 Eigenvalues --- 0.20852 0.25507 0.26369 0.27318 0.27921 Eigenvalues --- 0.28576 0.29073 0.29513 0.29849 0.30943 Eigenvalues --- 0.31456 0.32581 0.37134 0.37210 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.45355 0.60789 Eigenvalues --- 0.66127 RFO step: Lambda=-3.52726899D-02 EMin= 2.35530620D-03 Quartic linear search produced a step of 0.39637. Iteration 1 RMS(Cart)= 0.07961552 RMS(Int)= 0.02564710 Iteration 2 RMS(Cart)= 0.03080909 RMS(Int)= 0.00463930 Iteration 3 RMS(Cart)= 0.00150464 RMS(Int)= 0.00449557 Iteration 4 RMS(Cart)= 0.00000278 RMS(Int)= 0.00449557 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00449557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84859 0.00213 0.00869 0.00040 0.00737 2.85595 R2 2.55841 -0.01460 0.04270 -0.08347 -0.04315 2.51526 R3 2.03286 0.00154 0.01048 -0.00394 0.00653 2.03939 R4 2.84663 0.00078 0.01440 -0.01385 0.00046 2.84709 R5 2.08875 -0.00091 -0.00106 -0.00302 -0.00408 2.08467 R6 2.78393 -0.00787 -0.01670 -0.01735 -0.03521 2.74872 R7 2.85058 -0.00719 -0.00071 -0.02447 -0.02549 2.82509 R8 2.91942 -0.01238 0.00971 -0.06064 -0.04724 2.87218 R9 2.13963 -0.01039 -0.00664 -0.02939 -0.03603 2.10360 R10 3.39025 0.02129 0.05762 0.01325 0.07069 3.46095 R11 2.03084 0.00196 0.00951 -0.00195 0.00756 2.03841 R12 2.81490 -0.01220 0.01947 -0.07841 -0.05428 2.76062 R13 2.61740 0.00181 -0.00514 0.00862 0.00348 2.62088 R14 2.57830 -0.01789 0.01996 -0.08334 -0.06339 2.51491 R15 2.01901 -0.00041 0.00423 -0.00475 -0.00052 2.01849 R16 2.02605 0.00215 0.00711 0.00051 0.00762 2.03367 R17 2.08045 0.00000 0.00839 -0.00525 0.00314 2.08359 R18 2.05895 0.00199 0.00731 0.00083 0.00814 2.06709 R19 3.15945 0.01559 0.04081 0.00892 0.04735 3.20680 R20 2.74095 0.01507 -0.06456 0.08961 0.02506 2.76600 A1 2.00425 0.00130 0.00136 0.00675 0.00675 2.01100 A2 2.10390 -0.00276 -0.01458 -0.00674 -0.02066 2.08324 A3 2.17393 0.00141 0.01305 0.00063 0.01431 2.18824 A4 1.89603 -0.00276 0.00618 -0.00600 0.00026 1.89628 A5 1.97139 0.00155 0.00321 0.01058 0.01260 1.98400 A6 1.87575 0.00212 -0.00783 -0.00349 -0.01033 1.86542 A7 1.98741 0.00241 0.01579 0.00376 0.01884 2.00625 A8 1.87504 0.00194 -0.01401 0.01545 0.00170 1.87673 A9 1.85217 -0.00518 -0.00541 -0.02051 -0.02640 1.82577 A10 1.91607 0.00080 0.01251 0.00165 0.01539 1.93146 A11 1.92036 0.00074 -0.00488 0.02024 0.01431 1.93467 A12 1.84956 -0.00008 -0.00939 -0.00755 -0.01692 1.83265 A13 1.92241 0.00159 0.00484 0.01567 0.01809 1.94050 A14 1.87110 -0.00275 -0.01734 -0.02389 -0.03907 1.83203 A15 1.98208 -0.00040 0.01389 -0.00781 0.00545 1.98754 A16 1.99606 0.00304 0.00526 0.01242 0.01764 2.01370 A17 2.18426 0.00029 0.01155 -0.00499 0.00658 2.19083 A18 2.10226 -0.00339 -0.01692 -0.00758 -0.02453 2.07773 A19 1.98880 -0.00111 0.00955 -0.01100 0.00057 1.98937 A20 1.98140 0.00710 0.02438 0.06855 0.08321 2.06460 A21 1.97869 0.00131 0.00881 0.04164 0.03927 2.01796 A22 1.90499 0.00504 0.00357 0.03304 0.03032 1.93531 A23 2.05496 0.00561 0.03081 0.06730 0.07179 2.12675 A24 2.13337 -0.00240 0.03296 0.03010 0.03555 2.16893 A25 2.18729 -0.00081 0.01816 -0.01786 0.00021 2.18750 A26 2.09791 0.00440 0.00694 0.02269 0.02954 2.12745 A27 1.99292 -0.00358 -0.02638 -0.00296 -0.02943 1.96349 A28 2.10622 0.00150 0.00410 0.00659 0.01066 2.11689 A29 2.10488 0.00315 0.00645 0.01486 0.02128 2.12616 A30 2.07208 -0.00465 -0.01052 -0.02145 -0.03199 2.04009 A31 1.71036 -0.00699 -0.01344 0.00421 -0.00986 1.70051 A32 1.92072 0.00236 -0.02088 0.02861 0.00755 1.92827 A33 1.81763 0.00523 0.01346 0.02458 0.03836 1.85599 A34 2.02605 -0.00095 0.01951 -0.02384 -0.00543 2.02062 D1 -0.92769 0.00272 0.02006 0.00029 0.02007 -0.90762 D2 3.13295 0.00057 -0.00719 -0.00784 -0.01500 3.11795 D3 1.09601 0.00469 0.00262 0.01350 0.01677 1.11277 D4 2.16560 0.00176 0.01614 0.01417 0.03014 2.19575 D5 -0.05694 -0.00040 -0.01111 0.00605 -0.00493 -0.06186 D6 -2.09388 0.00373 -0.00131 0.02738 0.02684 -2.06704 D7 -0.01453 0.00190 -0.00025 0.02301 0.02332 0.00879 D8 3.08956 -0.00015 -0.00483 0.01853 0.01413 3.10369 D9 -3.10561 0.00304 0.00454 0.00871 0.01367 -3.09194 D10 -0.00152 0.00098 -0.00003 0.00423 0.00448 0.00296 D11 0.92642 -0.00357 -0.01336 -0.01673 -0.02990 0.89653 D12 -3.05610 0.00425 0.02834 0.10124 0.13003 -2.92607 D13 3.13979 -0.00193 0.00647 -0.00468 0.00193 -3.14147 D14 -0.84274 0.00590 0.04817 0.11329 0.16186 -0.68088 D15 -1.09774 -0.00566 0.00010 -0.01772 -0.01880 -1.11654 D16 1.20292 0.00217 0.04180 0.10025 0.14113 1.34404 D17 -0.97027 -0.00066 0.00010 -0.02922 -0.02962 -0.99989 D18 1.06723 -0.00181 -0.00434 -0.03010 -0.03370 1.03352 D19 -3.08389 -0.00078 0.00360 -0.02869 -0.02517 -3.10906 D20 0.95802 -0.00422 -0.01661 -0.03993 -0.05460 0.90342 D21 -2.14800 -0.00235 -0.01273 -0.03571 -0.04671 -2.19470 D22 3.07648 -0.00125 -0.00574 -0.00635 -0.01164 3.06484 D23 -0.02954 0.00062 -0.00186 -0.00212 -0.00374 -0.03328 D24 -1.05719 -0.00135 0.00239 -0.00877 -0.00740 -1.06459 D25 2.11997 0.00052 0.00627 -0.00455 0.00050 2.12047 D26 -0.89997 0.00355 0.01777 0.02163 0.03925 -0.86072 D27 2.85008 -0.00699 -0.06995 -0.17021 -0.24103 2.60905 D28 -3.01720 0.00108 0.01297 -0.01474 -0.00159 -3.01879 D29 0.73285 -0.00946 -0.07474 -0.20658 -0.28187 0.45098 D30 1.10153 0.00238 0.00397 0.00072 0.00615 1.10768 D31 -1.43161 -0.00816 -0.08375 -0.19112 -0.27412 -1.70573 D32 1.00890 -0.00209 -0.00189 -0.02655 -0.02740 0.98150 D33 2.89901 0.00127 0.00068 0.00994 0.01256 2.91157 D34 -1.03670 -0.00165 -0.00277 -0.01322 -0.01916 -1.05587 D35 0.85341 0.00171 -0.00020 0.02326 0.02080 0.87421 D36 3.11895 -0.00146 -0.00585 -0.01117 -0.01795 3.10101 D37 -1.27412 0.00190 -0.00327 0.02531 0.02202 -1.25211 D38 -0.02639 -0.00128 -0.00509 -0.00063 -0.00532 -0.03170 D39 2.47411 0.01335 0.08530 0.21713 0.29811 2.77221 D40 -2.32836 -0.01190 -0.05521 -0.13150 -0.18279 -2.51115 D41 0.17214 0.00273 0.03517 0.08626 0.12063 0.29277 D42 -1.13769 -0.00248 -0.03965 -0.02439 -0.06949 -1.20718 D43 2.00620 -0.00249 -0.03361 -0.02198 -0.06103 1.94517 D44 1.16789 0.00409 0.00215 0.06710 0.07469 1.24259 D45 -1.97140 0.00408 0.00820 0.06951 0.08315 -1.88825 D46 2.47910 0.01384 0.09295 0.27231 0.37123 2.85034 D47 -0.77698 0.01376 0.07376 0.29348 0.37322 -0.40376 D48 0.02988 -0.00142 0.00770 0.05016 0.05187 0.08175 D49 3.05698 -0.00150 -0.01149 0.07132 0.05386 3.11084 D50 -0.03104 0.00257 0.00102 0.03931 0.03952 0.00848 D51 -2.00508 0.00103 0.02391 0.00108 0.02473 -1.98035 Item Value Threshold Converged? Maximum Force 0.021286 0.000450 NO RMS Force 0.005833 0.000300 NO Maximum Displacement 0.598640 0.001800 NO RMS Displacement 0.103808 0.001200 NO Predicted change in Energy=-2.788982D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.512908 0.552150 -0.030241 2 6 0 -3.020479 0.356715 0.105788 3 6 0 -3.839777 2.840879 0.113714 4 6 0 -4.922417 1.818560 -0.019327 5 6 0 -2.327016 1.209652 -0.924502 6 6 0 -2.751537 2.607464 -0.921332 7 1 0 -4.255382 3.870575 0.035199 8 1 0 -2.711647 -0.702273 0.117433 9 6 0 -2.035158 3.609366 -1.425428 10 6 0 -0.976735 0.993498 -1.155892 11 1 0 -5.942530 2.148477 -0.137943 12 1 0 -5.149535 -0.309258 -0.161985 13 1 0 -1.110030 3.505004 -1.949038 14 1 0 -0.217729 1.249731 -0.398293 15 1 0 -2.397590 4.622672 -1.427638 16 1 0 -0.613188 0.572004 -2.097540 17 16 0 -3.045108 2.483000 1.724507 18 8 0 -2.646049 0.862508 1.417168 19 8 0 -1.776887 3.204372 1.841440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511306 0.000000 3 C 2.390002 2.615795 0.000000 4 C 1.331019 2.402086 1.494973 0.000000 5 C 2.451558 1.506615 2.455044 2.815355 0.000000 6 C 2.849700 2.488609 1.519892 2.479658 1.460858 7 H 3.329046 3.725209 1.113179 2.158396 3.423468 8 H 2.199984 1.103162 3.718415 3.355712 2.211114 9 C 4.175208 3.727628 2.493227 3.677005 2.468751 10 C 3.737164 2.484797 3.636169 4.188187 1.386910 11 H 2.145618 3.436306 2.228076 1.078678 3.817331 12 H 1.079200 2.246798 3.422694 2.144654 3.294713 13 H 4.897010 4.217090 3.485331 4.593711 2.792735 14 H 4.366996 2.984457 3.989128 4.754080 2.174303 15 H 4.795460 4.575781 2.762328 4.027547 3.450628 16 H 4.413835 3.270482 4.521981 4.943918 2.172514 17 S 2.993620 2.672442 1.831455 2.647022 3.025611 18 O 2.382537 1.454560 2.652909 2.856467 2.388663 19 O 4.245384 3.559236 2.715268 3.908617 3.454270 6 7 8 9 10 6 C 0.000000 7 H 2.184480 0.000000 8 H 3.469147 4.827092 0.000000 9 C 1.330833 2.670403 4.629069 0.000000 10 C 2.410358 4.521703 2.739875 2.834726 0.000000 11 H 3.317651 2.417037 4.316317 4.365704 5.198972 12 H 3.851528 4.278947 2.485122 5.162484 4.482999 13 H 2.134550 3.736854 4.953449 1.068140 2.637141 14 H 2.921847 4.833155 3.208726 3.150545 1.102589 15 H 2.107768 2.481317 5.553459 1.076174 3.906863 16 H 3.177908 5.356746 3.306572 3.420424 1.093858 17 S 2.664984 2.498777 3.583273 3.494393 3.846230 18 O 2.919689 3.680796 2.035228 3.999846 3.069920 19 O 2.989841 3.138355 4.371252 3.301991 3.809489 11 12 13 14 15 11 H 0.000000 12 H 2.582611 0.000000 13 H 5.336037 5.836073 0.000000 14 H 5.800766 5.177741 2.878761 0.000000 15 H 4.511270 5.787832 1.782933 4.145851 0.000000 16 H 5.892977 5.010133 2.978489 1.871668 4.476692 17 S 3.460589 3.972929 4.275974 3.744504 3.864388 18 O 3.865084 3.183426 4.546810 3.056564 4.721598 19 O 4.731327 5.266314 3.860415 3.356784 3.617143 16 17 18 19 16 H 0.000000 17 S 4.916725 0.000000 18 O 4.070638 1.696967 0.000000 19 O 4.878434 1.463707 2.533727 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953970 1.910551 0.384820 2 6 0 -0.106158 1.405829 -0.759959 3 6 0 -0.453283 -0.274043 1.214862 4 6 0 -1.130862 1.047922 1.382913 5 6 0 1.189074 0.875030 -0.202719 6 6 0 1.018344 -0.084449 0.885563 7 1 0 -0.584307 -0.904649 2.122791 8 1 0 0.004257 2.131919 -1.583104 9 6 0 1.940615 -0.969564 1.255838 10 6 0 2.222008 0.601478 -1.086877 11 1 0 -1.675969 1.245121 2.292593 12 1 0 -1.331630 2.921161 0.358116 13 1 0 2.928567 -1.036519 0.855351 14 1 0 2.158071 -0.236567 -1.800526 15 1 0 1.784877 -1.641031 2.082293 16 1 0 3.139464 1.196883 -1.103943 17 16 0 -1.188063 -0.994200 -0.300295 18 8 0 -0.820045 0.285459 -1.352310 19 8 0 -0.401073 -2.141165 -0.755877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3105692 1.2303604 1.0382055 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 355.9243826010 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: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968210 0.012818 -0.036120 0.247187 Ang= 28.97 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. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.964177754749E-01 A.U. after 19 cycles NFock= 18 Conv=0.28D-08 -V/T= 1.0028 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 -0.000155612 -0.012633185 -0.002508089 2 6 -0.001045966 0.001258219 -0.006812675 3 6 -0.014500357 0.009111574 -0.021176967 4 6 -0.003180790 0.009953168 -0.000696415 5 6 0.015569417 0.002465019 0.013940701 6 6 0.003329426 -0.017985420 0.021206135 7 1 0.003930484 -0.000419766 0.003848475 8 1 0.002149325 0.000229521 0.000746519 9 6 -0.001562373 0.012801805 -0.016967251 10 6 -0.010382175 -0.000753285 -0.004260957 11 1 -0.001958468 0.001305201 0.001121830 12 1 0.000517575 -0.001564959 0.000805118 13 1 -0.000106967 0.000707540 -0.003153769 14 1 -0.000249204 -0.001819256 -0.001444609 15 1 0.003409996 0.002415477 0.002738458 16 1 0.001195846 0.000926649 0.000297731 17 16 0.007062241 0.002359324 0.011752131 18 8 -0.001677252 -0.008911788 0.001775562 19 8 -0.002345144 0.000554163 -0.001211928 ------------------------------------------------------------------- Cartesian Forces: Max 0.021206135 RMS 0.007550449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019509990 RMS 0.003312694 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.47D-02 DEPred=-2.79D-02 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 8.86D-01 DXNew= 1.4270D+00 2.6566D+00 Trust test= 8.87D-01 RLast= 8.86D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.00264 0.00274 0.00433 Eigenvalues --- 0.00444 0.00601 0.00992 0.01367 0.01869 Eigenvalues --- 0.03305 0.04857 0.05337 0.06793 0.07371 Eigenvalues --- 0.07607 0.09003 0.10530 0.11912 0.12912 Eigenvalues --- 0.13955 0.15475 0.15960 0.15995 0.16000 Eigenvalues --- 0.16004 0.16087 0.16767 0.19941 0.20447 Eigenvalues --- 0.23047 0.24397 0.26492 0.27467 0.28048 Eigenvalues --- 0.28820 0.29473 0.29836 0.30175 0.30835 Eigenvalues --- 0.31456 0.32964 0.37098 0.37224 0.37225 Eigenvalues --- 0.37230 0.37230 0.37314 0.43202 0.63292 Eigenvalues --- 0.71643 RFO step: Lambda=-1.13035549D-02 EMin= 2.37213023D-03 Quartic linear search produced a step of 0.59876. Iteration 1 RMS(Cart)= 0.07960145 RMS(Int)= 0.02354897 Iteration 2 RMS(Cart)= 0.02101259 RMS(Int)= 0.00421606 Iteration 3 RMS(Cart)= 0.00128185 RMS(Int)= 0.00411188 Iteration 4 RMS(Cart)= 0.00000384 RMS(Int)= 0.00411188 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00411188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85595 0.00250 0.00441 0.00881 0.01218 2.86813 R2 2.51526 0.01221 -0.02583 0.03931 0.01130 2.52656 R3 2.03939 0.00085 0.00391 -0.00104 0.00288 2.04227 R4 2.84709 -0.00044 0.00028 -0.01764 -0.01599 2.83110 R5 2.08467 0.00039 -0.00244 0.00122 -0.00122 2.08345 R6 2.74872 0.00179 -0.02108 0.00806 -0.01374 2.73497 R7 2.82509 0.00188 -0.01526 0.01733 0.00125 2.82634 R8 2.87218 0.00112 -0.02829 0.01379 -0.01256 2.85961 R9 2.10360 -0.00213 -0.02157 0.00192 -0.01966 2.08395 R10 3.46095 0.01106 0.04233 0.02502 0.06694 3.52789 R11 2.03841 0.00213 0.00453 0.00390 0.00843 2.04684 R12 2.76062 0.00234 -0.03250 0.00058 -0.02775 2.73288 R13 2.62088 -0.00803 0.00208 -0.05872 -0.05664 2.56424 R14 2.51491 0.01951 -0.03795 0.08153 0.04357 2.55849 R15 2.01849 0.00138 -0.00031 0.00383 0.00352 2.02201 R16 2.03367 0.00112 0.00456 0.00050 0.00506 2.03873 R17 2.08359 -0.00159 0.00188 -0.00609 -0.00421 2.07938 R18 2.06709 -0.00022 0.00488 -0.00283 0.00205 2.06914 R19 3.20680 0.00727 0.02835 0.00943 0.03576 3.24257 R20 2.76600 -0.00186 0.01500 -0.02118 -0.00618 2.75982 A1 2.01100 -0.00136 0.00404 -0.00497 -0.00239 2.00860 A2 2.08324 -0.00069 -0.01237 -0.00034 -0.01279 2.07045 A3 2.18824 0.00206 0.00857 0.00723 0.01570 2.20394 A4 1.89628 0.00080 0.00015 0.00376 0.00483 1.90112 A5 1.98400 -0.00051 0.00755 0.00569 0.01249 1.99648 A6 1.86542 0.00091 -0.00619 0.00335 -0.00277 1.86265 A7 2.00625 -0.00024 0.01128 -0.01749 -0.00744 1.99880 A8 1.87673 0.00015 0.00102 0.00584 0.00809 1.88482 A9 1.82577 -0.00107 -0.01581 0.00028 -0.01597 1.80980 A10 1.93146 0.00018 0.00922 -0.01341 -0.00321 1.92825 A11 1.93467 0.00051 0.00857 0.02743 0.03484 1.96951 A12 1.83265 -0.00036 -0.01013 -0.00949 -0.01928 1.81337 A13 1.94050 0.00159 0.01083 0.00984 0.01879 1.95929 A14 1.83203 -0.00174 -0.02339 0.01051 -0.01246 1.81956 A15 1.98754 -0.00039 0.00327 -0.02757 -0.02446 1.96308 A16 2.01370 -0.00062 0.01056 -0.00449 0.00537 2.01907 A17 2.19083 0.00104 0.00394 0.00132 0.00554 2.19638 A18 2.07773 -0.00043 -0.01469 0.00404 -0.01036 2.06737 A19 1.98937 0.00091 0.00034 0.01491 0.01280 2.00217 A20 2.06460 0.00187 0.04982 0.02923 0.06403 2.12863 A21 2.01796 0.00019 0.02351 0.03267 0.03903 2.05699 A22 1.93531 0.00152 0.01815 -0.00299 0.01227 1.94758 A23 2.12675 0.00013 0.04298 -0.00314 0.01900 2.14575 A24 2.16893 -0.00026 0.02129 0.01121 0.01136 2.18029 A25 2.18750 -0.00013 0.00013 0.00191 -0.00357 2.18393 A26 2.12745 0.00257 0.01769 0.01760 0.02968 2.15714 A27 1.96349 -0.00229 -0.01762 -0.00169 -0.02494 1.93855 A28 2.11689 0.00092 0.00638 0.00436 0.01040 2.12728 A29 2.12616 0.00086 0.01274 0.00020 0.01260 2.13876 A30 2.04009 -0.00178 -0.01915 -0.00408 -0.02358 2.01651 A31 1.70051 -0.00074 -0.00590 0.01183 0.00431 1.70482 A32 1.92827 -0.00160 0.00452 -0.01550 -0.01109 1.91718 A33 1.85599 0.00096 0.02297 0.00659 0.03042 1.88641 A34 2.02062 0.00012 -0.00325 -0.01200 -0.01655 2.00407 D1 -0.90762 0.00035 0.01202 -0.02010 -0.00900 -0.91663 D2 3.11795 0.00040 -0.00898 -0.00417 -0.01311 3.10485 D3 1.11277 0.00141 0.01004 -0.00966 0.00142 1.11420 D4 2.19575 0.00055 0.01805 0.03199 0.04869 2.24444 D5 -0.06186 0.00060 -0.00295 0.04792 0.04459 -0.01727 D6 -2.06704 0.00160 0.01607 0.04244 0.05912 -2.00793 D7 0.00879 0.00089 0.01396 0.04174 0.05584 0.06464 D8 3.10369 0.00056 0.00846 0.06395 0.07286 -3.10664 D9 -3.09194 0.00076 0.00819 -0.01373 -0.00621 -3.09816 D10 0.00296 0.00043 0.00268 0.00848 0.01080 0.01376 D11 0.89653 -0.00022 -0.01790 -0.04076 -0.05799 0.83854 D12 -2.92607 0.00397 0.07786 0.07842 0.15727 -2.76881 D13 -3.14147 -0.00042 0.00116 -0.04380 -0.04275 3.09897 D14 -0.68088 0.00377 0.09691 0.07537 0.17251 -0.50837 D15 -1.11654 -0.00178 -0.01126 -0.04965 -0.06150 -1.17805 D16 1.34404 0.00241 0.08450 0.06952 0.15375 1.49780 D17 -0.99989 -0.00228 -0.01773 -0.03499 -0.05310 -1.05299 D18 1.03352 -0.00081 -0.02018 -0.02605 -0.04486 0.98866 D19 -3.10906 -0.00159 -0.01507 -0.04332 -0.05807 3.11606 D20 0.90342 -0.00224 -0.03269 -0.01799 -0.04986 0.85357 D21 -2.19470 -0.00197 -0.02797 -0.03861 -0.06596 -2.26067 D22 3.06484 0.00029 -0.00697 0.00456 -0.00183 3.06302 D23 -0.03328 0.00056 -0.00224 -0.01606 -0.01793 -0.05121 D24 -1.06459 -0.00012 -0.00443 -0.01921 -0.02431 -1.08890 D25 2.12047 0.00015 0.00030 -0.03983 -0.04041 2.08006 D26 -0.86072 -0.00008 0.02350 -0.05173 -0.02796 -0.88868 D27 2.60905 -0.00428 -0.14432 -0.06941 -0.21447 2.39459 D28 -3.01879 -0.00200 -0.00095 -0.08441 -0.08502 -3.10382 D29 0.45098 -0.00619 -0.16877 -0.10209 -0.27153 0.17945 D30 1.10768 -0.00132 0.00368 -0.06326 -0.05791 1.04977 D31 -1.70573 -0.00552 -0.16413 -0.08094 -0.24442 -1.95015 D32 0.98150 0.00028 -0.01641 -0.01439 -0.02998 0.95152 D33 2.91157 0.00056 0.00752 -0.00616 0.00233 2.91390 D34 -1.05587 0.00099 -0.01148 0.00022 -0.01316 -1.06903 D35 0.87421 0.00127 0.01245 0.00845 0.01914 0.89335 D36 3.10101 0.00044 -0.01075 -0.00297 -0.01395 3.08706 D37 -1.25211 0.00071 0.01318 0.00526 0.01836 -1.23375 D38 -0.03170 0.00063 -0.00318 0.07276 0.07005 0.03835 D39 2.77221 0.00505 0.17849 0.08762 0.26270 3.03491 D40 -2.51115 -0.00411 -0.10945 -0.04195 -0.14655 -2.65770 D41 0.29277 0.00030 0.07223 -0.02708 0.04610 0.33886 D42 -1.20718 -0.00126 -0.04161 0.11124 0.06385 -1.14333 D43 1.94517 -0.00154 -0.03654 0.05549 0.01318 1.95835 D44 1.24259 0.00328 0.04472 0.22559 0.27608 1.51867 D45 -1.88825 0.00300 0.04979 0.16984 0.22541 -1.66284 D46 2.85034 0.00470 0.22228 -0.00711 0.21741 3.06775 D47 -0.40376 0.00632 0.22347 0.20349 0.42879 0.02504 D48 0.08175 -0.00042 0.03106 -0.02399 0.00524 0.08698 D49 3.11084 0.00120 0.03225 0.18661 0.21661 -2.95573 D50 0.00848 0.00094 0.02366 0.03330 0.05646 0.06494 D51 -1.98035 0.00269 0.01481 0.04372 0.05818 -1.92217 Item Value Threshold Converged? Maximum Force 0.019510 0.000450 NO RMS Force 0.003313 0.000300 NO Maximum Displacement 0.458372 0.001800 NO RMS Displacement 0.093109 0.001200 NO Predicted change in Energy=-1.088042D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.491173 0.562237 -0.082553 2 6 0 -3.003679 0.365307 0.145805 3 6 0 -3.834386 2.860875 0.124127 4 6 0 -4.906762 1.832515 -0.047343 5 6 0 -2.246045 1.244640 -0.801420 6 6 0 -2.704401 2.615325 -0.851959 7 1 0 -4.218179 3.893174 0.067737 8 1 0 -2.679399 -0.688429 0.150737 9 6 0 -2.099214 3.609943 -1.542976 10 6 0 -0.955085 0.995010 -1.136668 11 1 0 -5.930740 2.168113 -0.157046 12 1 0 -5.111239 -0.309386 -0.236671 13 1 0 -1.257407 3.485226 -2.191598 14 1 0 -0.141189 1.053269 -0.398448 15 1 0 -2.356613 4.652328 -1.437623 16 1 0 -0.657105 0.687985 -2.144558 17 16 0 -3.095377 2.464310 1.792010 18 8 0 -2.725987 0.815553 1.492951 19 8 0 -1.837723 3.187099 1.961588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517751 0.000000 3 C 2.399546 2.630286 0.000000 4 C 1.336996 2.410753 1.495633 0.000000 5 C 2.454189 1.498155 2.447791 2.827304 0.000000 6 C 2.828375 2.479451 1.513243 2.471961 1.446175 7 H 3.345483 3.731883 1.102778 2.175709 3.414598 8 H 2.213846 1.102516 3.732595 3.369798 2.197988 9 C 4.140388 3.767984 2.520151 3.643968 2.483169 10 C 3.715154 2.497599 3.655329 4.183754 1.356939 11 H 2.157948 3.451017 2.225686 1.083140 3.852921 12 H 1.080723 2.245731 3.436726 2.159952 3.308062 13 H 4.842435 4.271628 3.520400 4.543906 2.816066 14 H 4.388993 2.993886 4.144904 4.841610 2.151611 15 H 4.808472 4.615678 2.798603 4.048146 3.468332 16 H 4.355198 3.294889 4.468053 4.875228 2.153744 17 S 3.013323 2.669122 1.866879 2.657725 2.989120 18 O 2.379551 1.447286 2.699180 2.857009 2.382981 19 O 4.255492 3.552327 2.733011 3.910205 3.402071 6 7 8 9 10 6 C 0.000000 7 H 2.184093 0.000000 8 H 3.452653 4.833821 0.000000 9 C 1.353892 2.676683 4.656317 0.000000 10 C 2.401372 4.527442 2.732149 2.883053 0.000000 11 H 3.330490 2.441154 4.338869 4.322068 5.205092 12 H 3.837366 4.307172 2.491507 5.112716 4.448040 13 H 2.155262 3.746623 4.992793 1.070001 2.721295 14 H 3.035745 4.990415 3.126920 3.417658 1.100359 15 H 2.147869 2.511543 5.581287 1.078852 3.928210 16 H 3.094652 5.277190 3.354485 3.313520 1.094942 17 S 2.676983 2.505087 3.578628 3.664281 3.913675 18 O 2.956053 3.705351 2.016351 4.173526 3.175405 19 O 2.999017 3.122785 4.359738 3.539653 3.896601 11 12 13 14 15 11 H 0.000000 12 H 2.610732 0.000000 13 H 5.264431 5.750899 0.000000 14 H 5.900853 5.156006 3.221140 0.000000 15 H 4.537134 5.800763 1.771683 4.352151 0.000000 16 H 5.826853 4.947130 2.861316 1.857014 4.370824 17 S 3.453381 3.984048 4.504391 3.939082 3.970356 18 O 3.849982 3.153809 4.781191 3.211710 4.842061 19 O 4.720141 5.270072 4.204117 3.605722 3.737751 16 17 18 19 16 H 0.000000 17 S 4.959543 0.000000 18 O 4.186648 1.715892 0.000000 19 O 4.949734 1.460436 2.575435 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545598 2.015317 0.509179 2 6 0 0.054194 1.401626 -0.742700 3 6 0 -0.374281 -0.260450 1.250367 4 6 0 -0.798964 1.152048 1.498184 5 6 0 1.258003 0.596042 -0.360147 6 6 0 1.054238 -0.304328 0.753063 7 1 0 -0.532799 -0.914694 2.123839 8 1 0 0.224575 2.117298 -1.563875 9 6 0 1.959821 -1.209099 1.193894 10 6 0 2.230055 0.287688 -1.255309 11 1 0 -1.252376 1.394881 2.451411 12 1 0 -0.744183 3.077571 0.521069 13 1 0 2.957478 -1.313364 0.821453 14 1 0 2.039029 -0.368372 -2.117796 15 1 0 1.731780 -1.980136 1.913213 16 1 0 3.242207 0.700407 -1.191203 17 16 0 -1.391119 -0.781988 -0.225870 18 8 0 -0.938485 0.495056 -1.278756 19 8 0 -0.865594 -2.029413 -0.774166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3162469 1.1752157 1.0230515 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 354.4429409427 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: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995815 -0.010789 -0.042598 0.080132 Ang= -10.49 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. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.909911592257E-01 A.U. after 24 cycles NFock= 23 Conv=0.38D-08 -V/T= 1.0026 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 -0.000522954 -0.006761938 0.003020302 2 6 -0.009932700 -0.007263326 -0.012303447 3 6 -0.002578527 0.001559660 -0.004313793 4 6 -0.001705908 0.005083999 -0.001826615 5 6 -0.018010807 0.008553259 0.012983579 6 6 0.010936993 0.013255709 0.006809607 7 1 0.001010501 0.001598327 0.002290315 8 1 0.000644737 -0.001558808 -0.000013630 9 6 -0.001362458 -0.005569190 0.008965488 10 6 0.025136682 -0.010328226 -0.010121397 11 1 0.000370802 -0.000365223 -0.000175131 12 1 0.000241196 0.000758008 0.000142497 13 1 -0.001437416 -0.001707944 -0.001481424 14 1 0.002256826 0.014376496 -0.004594155 15 1 -0.003990304 -0.002923035 -0.002878685 16 1 -0.000379649 -0.010174330 0.002553820 17 16 0.002278228 -0.002535620 0.003693622 18 8 -0.001518054 0.003664967 -0.000858658 19 8 -0.001437186 0.000337214 -0.001892296 ------------------------------------------------------------------- Cartesian Forces: Max 0.025136682 RMS 0.006911535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029832034 RMS 0.004280847 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.43D-03 DEPred=-1.09D-02 R= 4.99D-01 Trust test= 4.99D-01 RLast= 9.24D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00181 0.00242 0.00261 0.00290 0.00443 Eigenvalues --- 0.00447 0.00543 0.00868 0.01225 0.02812 Eigenvalues --- 0.03343 0.04787 0.05064 0.06703 0.07278 Eigenvalues --- 0.07701 0.09075 0.10375 0.12100 0.12933 Eigenvalues --- 0.13474 0.15658 0.15994 0.15998 0.16001 Eigenvalues --- 0.16027 0.16083 0.17955 0.20531 0.21245 Eigenvalues --- 0.24346 0.24964 0.26637 0.27547 0.28173 Eigenvalues --- 0.28820 0.29517 0.29850 0.30695 0.31446 Eigenvalues --- 0.32628 0.37080 0.37118 0.37221 0.37227 Eigenvalues --- 0.37230 0.37263 0.39766 0.42625 0.63103 Eigenvalues --- 0.70295 RFO step: Lambda=-1.51419887D-02 EMin= 1.81380613D-03 Quartic linear search produced a step of -0.27348. Iteration 1 RMS(Cart)= 0.06955558 RMS(Int)= 0.02562930 Iteration 2 RMS(Cart)= 0.03086100 RMS(Int)= 0.00212768 Iteration 3 RMS(Cart)= 0.00201399 RMS(Int)= 0.00055638 Iteration 4 RMS(Cart)= 0.00000751 RMS(Int)= 0.00055635 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86813 0.00041 -0.00333 0.01035 0.00703 2.87517 R2 2.52656 0.00531 -0.00309 -0.00058 -0.00399 2.52257 R3 2.04227 -0.00077 -0.00079 -0.00088 -0.00167 2.04060 R4 2.83110 0.00327 0.00437 -0.01694 -0.01238 2.81872 R5 2.08345 0.00168 0.00033 0.00109 0.00143 2.08488 R6 2.73497 0.00092 0.00376 -0.00921 -0.00553 2.72945 R7 2.82634 0.00116 -0.00034 0.00167 0.00105 2.82739 R8 2.85961 0.00026 0.00344 -0.01471 -0.01123 2.84838 R9 2.08395 0.00103 0.00538 -0.01777 -0.01239 2.07155 R10 3.52789 0.00093 -0.01831 0.06836 0.05016 3.57805 R11 2.04684 -0.00045 -0.00231 0.00633 0.00403 2.05086 R12 2.73288 0.00311 0.00759 -0.03037 -0.02254 2.71034 R13 2.56424 0.02983 0.01549 -0.02036 -0.00488 2.55937 R14 2.55849 -0.01288 -0.01192 0.01803 0.00612 2.56460 R15 2.02201 -0.00003 -0.00096 0.00277 0.00181 2.02381 R16 2.03873 -0.00215 -0.00138 0.00074 -0.00064 2.03809 R17 2.07938 -0.00065 0.00115 -0.00748 -0.00633 2.07304 R18 2.06914 0.00040 -0.00056 0.00106 0.00050 2.06964 R19 3.24257 -0.00087 -0.00978 0.03349 0.02372 3.26629 R20 2.75982 -0.00129 0.00169 0.00067 0.00236 2.76218 A1 2.00860 -0.00115 0.00065 -0.00322 -0.00225 2.00635 A2 2.07045 0.00083 0.00350 -0.00986 -0.00630 2.06415 A3 2.20394 0.00033 -0.00429 0.01273 0.00851 2.21245 A4 1.90112 0.00269 -0.00132 0.01568 0.01448 1.91560 A5 1.99648 -0.00042 -0.00342 0.00883 0.00518 2.00166 A6 1.86265 -0.00088 0.00076 -0.00517 -0.00447 1.85818 A7 1.99880 -0.00039 0.00204 -0.01105 -0.00915 1.98966 A8 1.88482 -0.00263 -0.00221 0.00428 0.00220 1.88702 A9 1.80980 0.00123 0.00437 -0.01426 -0.00982 1.79998 A10 1.92825 0.00022 0.00088 -0.00537 -0.00427 1.92398 A11 1.96951 0.00029 -0.00953 0.03608 0.02632 1.99583 A12 1.81337 0.00012 0.00527 -0.01459 -0.00922 1.80414 A13 1.95929 0.00068 -0.00514 0.02122 0.01587 1.97516 A14 1.81956 -0.00113 0.00341 -0.01565 -0.01266 1.80691 A15 1.96308 -0.00033 0.00669 -0.02892 -0.02209 1.94098 A16 2.01907 0.00052 -0.00147 0.00650 0.00492 2.02399 A17 2.19638 -0.00052 -0.00152 0.00111 -0.00033 2.19604 A18 2.06737 0.00001 0.00283 -0.00741 -0.00451 2.06286 A19 2.00217 -0.00222 -0.00350 0.00397 -0.00025 2.00192 A20 2.12863 0.00863 -0.01751 0.06834 0.04977 2.17840 A21 2.05699 -0.00526 -0.01067 0.01516 0.00225 2.05924 A22 1.94758 0.00204 -0.00336 0.01680 0.01380 1.96137 A23 2.14575 -0.00056 -0.00520 0.00685 0.00112 2.14687 A24 2.18029 -0.00121 -0.00311 -0.00233 -0.00595 2.17434 A25 2.18393 -0.00067 0.00098 -0.00827 -0.00860 2.17533 A26 2.15714 -0.00101 -0.00812 0.02905 0.01962 2.17676 A27 1.93855 0.00211 0.00682 -0.01396 -0.00844 1.93011 A28 2.12728 0.00110 -0.00284 0.01483 0.01025 2.13753 A29 2.13876 0.00033 -0.00344 0.01401 0.00883 2.14758 A30 2.01651 -0.00130 0.00645 -0.02552 -0.02081 1.99570 A31 1.70482 -0.00067 -0.00118 0.00080 -0.00032 1.70450 A32 1.91718 -0.00261 0.00303 -0.02049 -0.01743 1.89975 A33 1.88641 0.00102 -0.00832 0.03075 0.02245 1.90887 A34 2.00407 0.00257 0.00453 -0.01728 -0.01298 1.99109 D1 -0.91663 0.00145 0.00246 0.01144 0.01389 -0.90273 D2 3.10485 -0.00001 0.00358 0.00567 0.00938 3.11423 D3 1.11420 -0.00074 -0.00039 0.02163 0.02143 1.13563 D4 2.24444 0.00097 -0.01332 0.02919 0.01588 2.26032 D5 -0.01727 -0.00049 -0.01219 0.02341 0.01137 -0.00590 D6 -2.00793 -0.00121 -0.01617 0.03938 0.02343 -1.98450 D7 0.06464 -0.00119 -0.01527 0.02506 0.00973 0.07437 D8 -3.10664 -0.00063 -0.01993 0.03297 0.01292 -3.09372 D9 -3.09816 -0.00066 0.00170 0.00543 0.00734 -3.09082 D10 0.01376 -0.00010 -0.00295 0.01334 0.01052 0.02428 D11 0.83854 -0.00137 0.01586 -0.05761 -0.04167 0.79687 D12 -2.76881 -0.00036 -0.04301 0.14514 0.10322 -2.66559 D13 3.09897 0.00008 0.01169 -0.04086 -0.02941 3.06956 D14 -0.50837 0.00109 -0.04718 0.16190 0.11548 -0.39289 D15 -1.17805 -0.00034 0.01682 -0.06201 -0.04526 -1.22330 D16 1.49780 0.00067 -0.04205 0.14074 0.09963 1.59743 D17 -1.05299 -0.00028 0.01452 -0.04600 -0.03138 -1.08437 D18 0.98866 0.00108 0.01227 -0.02825 -0.01570 0.97297 D19 3.11606 0.00000 0.01588 -0.04658 -0.03040 3.08565 D20 0.85357 -0.00046 0.01363 -0.03410 -0.02065 0.83291 D21 -2.26067 -0.00096 0.01804 -0.04152 -0.02364 -2.28431 D22 3.06302 0.00084 0.00050 0.01799 0.01855 3.08156 D23 -0.05121 0.00034 0.00490 0.01057 0.01556 -0.03565 D24 -1.08890 0.00068 0.00665 -0.00673 -0.00003 -1.08892 D25 2.08006 0.00018 0.01105 -0.01415 -0.00302 2.07704 D26 -0.88868 0.00008 0.00765 -0.02194 -0.01417 -0.90285 D27 2.39459 -0.00180 0.05865 -0.17861 -0.11998 2.27461 D28 -3.10382 -0.00100 0.02325 -0.08209 -0.05886 3.12051 D29 0.17945 -0.00288 0.07426 -0.23876 -0.16467 0.01478 D30 1.04977 -0.00025 0.01584 -0.04869 -0.03259 1.01718 D31 -1.95015 -0.00213 0.06684 -0.20536 -0.13840 -2.08855 D32 0.95152 -0.00008 0.00820 -0.02520 -0.01689 0.93463 D33 2.91390 -0.00003 -0.00064 0.00304 0.00253 2.91643 D34 -1.06903 0.00008 0.00360 -0.00718 -0.00373 -1.07276 D35 0.89335 0.00013 -0.00524 0.02106 0.01569 0.90904 D36 3.08706 0.00016 0.00381 -0.00681 -0.00300 3.08406 D37 -1.23375 0.00022 -0.00502 0.02143 0.01642 -1.21733 D38 0.03835 0.00150 -0.01916 0.06214 0.04262 0.08097 D39 3.03491 0.00349 -0.07184 0.22345 0.15112 -3.09716 D40 -2.65770 -0.00336 0.04008 -0.14705 -0.10532 -2.76303 D41 0.33886 -0.00136 -0.01261 0.01427 0.00317 0.34203 D42 -1.14333 -0.01442 -0.01746 -0.42180 -0.43951 -1.58284 D43 1.95835 -0.01008 -0.00360 -0.31750 -0.32146 1.63689 D44 1.51867 -0.01246 -0.07550 -0.21522 -0.29036 1.22830 D45 -1.66284 -0.00812 -0.06165 -0.11091 -0.17231 -1.83515 D46 3.06775 0.00303 -0.05946 0.19818 0.13821 -3.07722 D47 0.02504 -0.00303 -0.11727 0.10465 -0.01308 0.01196 D48 0.08698 0.00062 -0.00143 0.01864 0.01767 0.10465 D49 -2.95573 -0.00544 -0.05924 -0.07489 -0.13362 -3.08935 D50 0.06494 -0.00020 -0.01544 0.04328 0.02782 0.09276 D51 -1.92217 0.00264 -0.01591 0.05634 0.04045 -1.88172 Item Value Threshold Converged? Maximum Force 0.029832 0.000450 NO RMS Force 0.004281 0.000300 NO Maximum Displacement 0.510917 0.001800 NO RMS Displacement 0.091565 0.001200 NO Predicted change in Energy=-1.395895D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.491630 0.585264 -0.120945 2 6 0 -3.011596 0.365965 0.155254 3 6 0 -3.816622 2.874009 0.153740 4 6 0 -4.891947 1.857614 -0.068075 5 6 0 -2.197871 1.262197 -0.716237 6 6 0 -2.658413 2.619153 -0.776611 7 1 0 -4.165558 3.913013 0.133470 8 1 0 -2.690931 -0.689524 0.137219 9 6 0 -2.099391 3.588865 -1.544042 10 6 0 -0.934695 1.000813 -1.128977 11 1 0 -5.911135 2.208611 -0.194047 12 1 0 -5.109045 -0.278973 -0.315744 13 1 0 -1.314497 3.426205 -2.254275 14 1 0 -0.051710 1.323635 -0.563688 15 1 0 -2.414616 4.620202 -1.556760 16 1 0 -0.706791 0.515562 -2.083999 17 16 0 -3.126098 2.416386 1.856329 18 8 0 -2.789775 0.752868 1.529039 19 8 0 -1.869380 3.133232 2.064440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521472 0.000000 3 C 2.401966 2.634075 0.000000 4 C 1.334887 2.410521 1.496190 0.000000 5 C 2.464536 1.491601 2.444412 2.834199 0.000000 6 C 2.815543 2.463730 1.507300 2.463867 1.434250 7 H 3.353351 3.730101 1.096219 2.189276 3.408903 8 H 2.221317 1.103272 3.737141 3.372615 2.186484 9 C 4.095074 3.755903 2.518405 3.601955 2.471507 10 C 3.720295 2.523053 3.668750 4.185626 1.354359 11 H 2.157682 3.453213 2.225015 1.085270 3.867390 12 H 1.079840 2.244344 3.439777 2.161822 3.318212 13 H 4.766153 4.248652 3.516260 4.476393 2.798007 14 H 4.522621 3.192950 4.134359 4.894759 2.152453 15 H 4.759861 4.624490 2.817911 3.998155 3.468380 16 H 4.264205 3.216949 4.498977 4.835348 2.156747 17 S 3.021141 2.666644 1.893423 2.670913 2.968476 18 O 2.376309 1.444362 2.728571 2.861881 2.377189 19 O 4.259605 3.550692 2.740388 3.912894 3.367617 6 7 8 9 10 6 C 0.000000 7 H 2.184904 0.000000 8 H 3.432708 4.833000 0.000000 9 C 1.357129 2.681075 4.634779 0.000000 10 C 2.390478 4.529145 2.746791 2.868241 0.000000 11 H 3.329883 2.461563 4.344955 4.272818 5.205557 12 H 3.823235 4.320267 2.494194 5.052415 4.441216 13 H 2.154283 3.750581 4.955103 1.070956 2.700569 14 H 2.918664 4.910667 3.392576 3.207079 1.097008 15 H 2.161543 2.534322 5.580243 1.078510 3.933591 16 H 3.153282 5.331314 3.212921 3.417028 1.095207 17 S 2.681830 2.507710 3.576505 3.740502 3.964611 18 O 2.969224 3.718454 2.006845 4.238317 3.250822 19 O 2.993062 3.099861 4.359196 3.644400 3.952057 11 12 13 14 15 11 H 0.000000 12 H 2.616530 0.000000 13 H 5.182292 5.646666 0.000000 14 H 5.937396 5.310976 2.978845 0.000000 15 H 4.460762 5.727301 1.767036 4.175747 0.000000 16 H 5.789951 4.810183 2.978278 1.842134 4.476909 17 S 3.464627 3.989353 4.604205 4.062321 4.124583 18 O 3.851116 3.137983 4.861753 3.493176 4.961770 19 O 4.721384 5.272936 4.364061 3.672278 3.952398 16 17 18 19 16 H 0.000000 17 S 4.999236 0.000000 18 O 4.177222 1.728445 0.000000 19 O 5.041166 1.461684 2.607664 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398759 2.030085 0.528133 2 6 0 0.095220 1.379063 -0.755235 3 6 0 -0.332014 -0.254651 1.266349 4 6 0 -0.658132 1.182282 1.526070 5 6 0 1.243924 0.476802 -0.453113 6 6 0 1.052194 -0.377851 0.682617 7 1 0 -0.499558 -0.918138 2.122743 8 1 0 0.282293 2.081005 -1.585590 9 6 0 1.983675 -1.239303 1.164323 10 6 0 2.230134 0.161753 -1.326281 11 1 0 -1.056577 1.449795 2.499460 12 1 0 -0.523940 3.102553 0.542186 13 1 0 2.990929 -1.308832 0.807178 14 1 0 2.171128 -0.707552 -1.992805 15 1 0 1.826318 -1.915791 1.989422 16 1 0 3.178886 0.706465 -1.377632 17 16 0 -1.465199 -0.705957 -0.181845 18 8 0 -0.994108 0.569372 -1.249146 19 8 0 -1.033860 -1.987282 -0.737430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3275224 1.1478832 1.0130774 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 353.8419488663 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: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999503 0.004471 -0.018464 0.025160 Ang= 3.61 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) = 0.487864418026E-01 A.U. after 20 cycles NFock= 19 Conv=0.26D-08 -V/T= 1.0014 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 0.002259809 -0.009995750 0.002005868 2 6 -0.023946349 -0.023713207 -0.012520738 3 6 0.001135369 -0.001314183 0.004739865 4 6 -0.003019032 0.009680012 -0.001858737 5 6 0.009563191 0.001642731 0.009244357 6 6 0.005254233 0.044428099 0.011894696 7 1 -0.001276819 0.002768578 0.001541496 8 1 0.000101571 -0.004307275 -0.000096413 9 6 -0.011760934 -0.010724319 0.007075613 10 6 0.027476290 -0.013129718 -0.018890419 11 1 0.000874470 -0.000789990 -0.000103197 12 1 -0.000856031 0.000464932 0.000724810 13 1 0.005199744 -0.003873220 0.000106684 14 1 -0.005825380 0.022269025 -0.016680357 15 1 -0.003499804 -0.000853699 0.001871760 16 1 -0.000203805 -0.021671480 0.019955423 17 16 0.003034177 -0.001350294 0.000714753 18 8 0.000575620 0.012236779 -0.007210133 19 8 -0.005086320 -0.001767021 -0.002515333 ------------------------------------------------------------------- Cartesian Forces: Max 0.044428099 RMS 0.011440162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027571348 RMS 0.007179516 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.22D-02 DEPred=-1.40D-02 R= 3.02D+00 TightC=F SS= 1.41D+00 RLast= 7.80D-01 DXNew= 2.4000D+00 2.3395D+00 Trust test= 3.02D+00 RLast= 7.80D-01 DXMaxT set to 2.34D+00 ITU= 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.09522 0.00108 0.00251 0.00254 0.00421 Eigenvalues --- 0.00443 0.00484 0.00538 0.00831 0.01193 Eigenvalues --- 0.03256 0.04710 0.04856 0.06528 0.07326 Eigenvalues --- 0.07809 0.08921 0.10008 0.12151 0.12908 Eigenvalues --- 0.13064 0.15102 0.15576 0.15976 0.15996 Eigenvalues --- 0.15997 0.16076 0.17949 0.20015 0.20690 Eigenvalues --- 0.22502 0.23788 0.25058 0.26419 0.27556 Eigenvalues --- 0.27939 0.28355 0.29544 0.29808 0.30737 Eigenvalues --- 0.31439 0.32805 0.36739 0.37098 0.37224 Eigenvalues --- 0.37227 0.37230 0.37271 0.42546 0.63134 Eigenvalues --- 0.69694 RFO step: Lambda=-1.23981643D-01 EMin=-9.52192629D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08943208 RMS(Int)= 0.04877222 Iteration 2 RMS(Cart)= 0.04745456 RMS(Int)= 0.01255556 Iteration 3 RMS(Cart)= 0.01300030 RMS(Int)= 0.00103960 Iteration 4 RMS(Cart)= 0.00049279 RMS(Int)= 0.00091886 Iteration 5 RMS(Cart)= 0.00000048 RMS(Int)= 0.00091886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87517 0.00036 0.00000 -0.00268 -0.00275 2.87241 R2 2.52257 0.01078 0.00000 0.03673 0.03587 2.55844 R3 2.04060 -0.00001 0.00000 -0.00108 -0.00108 2.03952 R4 2.81872 0.01476 0.00000 0.12602 0.12733 2.94605 R5 2.08488 0.00415 0.00000 0.03054 0.03054 2.11542 R6 2.72945 -0.00225 0.00000 -0.01726 -0.01679 2.71265 R7 2.82739 0.00150 0.00000 0.00444 0.00374 2.83113 R8 2.84838 0.00145 0.00000 0.01016 0.00909 2.85748 R9 2.07155 0.00300 0.00000 0.02221 0.02221 2.09377 R10 3.57805 -0.00382 0.00000 -0.02752 -0.02764 3.55041 R11 2.05086 -0.00106 0.00000 -0.00916 -0.00916 2.04170 R12 2.71034 0.02757 0.00000 0.25809 0.25840 2.96874 R13 2.55937 0.02718 0.00000 0.07118 0.07118 2.63055 R14 2.56460 -0.02030 0.00000 -0.13886 -0.13886 2.42574 R15 2.02381 0.00433 0.00000 0.03685 0.03685 2.06066 R16 2.03809 0.00018 0.00000 0.01028 0.01028 2.04836 R17 2.07304 -0.00673 0.00000 -0.06053 -0.06053 2.01252 R18 2.06964 -0.00784 0.00000 -0.07325 -0.07325 1.99639 R19 3.26629 -0.00176 0.00000 -0.01383 -0.01327 3.25301 R20 2.76218 -0.00560 0.00000 -0.02650 -0.02650 2.73568 A1 2.00635 -0.00024 0.00000 0.01376 0.01328 2.01964 A2 2.06415 0.00106 0.00000 0.00751 0.00766 2.07181 A3 2.21245 -0.00084 0.00000 -0.02167 -0.02150 2.19096 A4 1.91560 0.00552 0.00000 0.03596 0.03656 1.95216 A5 2.00166 -0.00087 0.00000 -0.00543 -0.00607 1.99559 A6 1.85818 -0.00259 0.00000 -0.01000 -0.01083 1.84736 A7 1.98966 -0.00116 0.00000 0.00073 0.00002 1.98968 A8 1.88702 -0.00638 0.00000 -0.07162 -0.07042 1.81660 A9 1.79998 0.00460 0.00000 0.04269 0.04302 1.84300 A10 1.92398 0.00236 0.00000 0.01065 0.01061 1.93459 A11 1.99583 -0.00014 0.00000 -0.00499 -0.00542 1.99042 A12 1.80414 -0.00089 0.00000 0.00373 0.00474 1.80888 A13 1.97516 -0.00078 0.00000 -0.00054 0.00023 1.97539 A14 1.80691 -0.00143 0.00000 -0.01110 -0.01315 1.79376 A15 1.94098 0.00076 0.00000 0.00204 0.00263 1.94361 A16 2.02399 0.00229 0.00000 0.02714 0.02595 2.04994 A17 2.19604 -0.00161 0.00000 -0.02293 -0.02253 2.17352 A18 2.06286 -0.00062 0.00000 -0.00354 -0.00314 2.05972 A19 2.00192 -0.00882 0.00000 -0.08126 -0.07938 1.92254 A20 2.17840 0.00431 0.00000 -0.01427 -0.01480 2.16360 A21 2.05924 0.00515 0.00000 0.09842 0.09710 2.15634 A22 1.96137 0.00190 0.00000 0.01344 0.01244 1.97381 A23 2.14687 -0.00054 0.00000 -0.00441 -0.00402 2.14285 A24 2.17434 -0.00134 0.00000 -0.00974 -0.00937 2.16496 A25 2.17533 -0.00249 0.00000 -0.03506 -0.03833 2.13699 A26 2.17676 -0.00272 0.00000 -0.02529 -0.02856 2.14820 A27 1.93011 0.00526 0.00000 0.06645 0.06316 1.99327 A28 2.13753 -0.00348 0.00000 -0.05762 -0.05898 2.07855 A29 2.14758 0.00446 0.00000 0.06419 0.06283 2.21041 A30 1.99570 -0.00094 0.00000 -0.00034 -0.00170 1.99400 A31 1.70450 0.00057 0.00000 -0.00619 -0.00731 1.69719 A32 1.89975 -0.00333 0.00000 -0.02370 -0.02367 1.87608 A33 1.90887 0.00206 0.00000 0.01577 0.01613 1.92499 A34 1.99109 0.00690 0.00000 0.07240 0.07197 2.06306 D1 -0.90273 0.00110 0.00000 0.00782 0.00777 -0.89496 D2 3.11423 -0.00151 0.00000 -0.02089 -0.02075 3.09347 D3 1.13563 -0.00503 0.00000 -0.06376 -0.06313 1.07250 D4 2.26032 0.00214 0.00000 0.02662 0.02652 2.28684 D5 -0.00590 -0.00046 0.00000 -0.00208 -0.00200 -0.00791 D6 -1.98450 -0.00398 0.00000 -0.04495 -0.04438 -2.02888 D7 0.07437 -0.00177 0.00000 -0.02135 -0.02120 0.05317 D8 -3.09372 0.00057 0.00000 0.00899 0.00845 -3.08526 D9 -3.09082 -0.00289 0.00000 -0.04154 -0.04095 -3.13177 D10 0.02428 -0.00056 0.00000 -0.01120 -0.01129 0.01299 D11 0.79687 -0.00272 0.00000 -0.02557 -0.02481 0.77205 D12 -2.66559 0.00028 0.00000 0.00161 0.00183 -2.66376 D13 3.06956 0.00000 0.00000 -0.00058 0.00024 3.06980 D14 -0.39289 0.00299 0.00000 0.02660 0.02688 -0.36601 D15 -1.22330 0.00095 0.00000 0.00690 0.00879 -1.21452 D16 1.59743 0.00395 0.00000 0.03407 0.03543 1.63286 D17 -1.08437 0.00314 0.00000 0.06728 0.06704 -1.01733 D18 0.97297 0.00499 0.00000 0.06768 0.06989 1.04286 D19 3.08565 0.00305 0.00000 0.05721 0.05785 -3.13969 D20 0.83291 0.00156 0.00000 0.02399 0.02270 0.85561 D21 -2.28431 -0.00057 0.00000 -0.00356 -0.00463 -2.28893 D22 3.08156 0.00244 0.00000 0.02840 0.02779 3.10936 D23 -0.03565 0.00031 0.00000 0.00085 0.00047 -0.03518 D24 -1.08892 0.00269 0.00000 0.03066 0.03121 -1.05772 D25 2.07704 0.00056 0.00000 0.00311 0.00388 2.08092 D26 -0.90285 0.00080 0.00000 0.00984 0.00876 -0.89409 D27 2.27461 0.00010 0.00000 0.03097 0.03076 2.30537 D28 3.12051 -0.00039 0.00000 0.00798 0.00683 3.12734 D29 0.01478 -0.00109 0.00000 0.02912 0.02883 0.04362 D30 1.01718 0.00002 0.00000 0.01290 0.01186 1.02904 D31 -2.08855 -0.00067 0.00000 0.03403 0.03386 -2.05468 D32 0.93463 -0.00117 0.00000 -0.01149 -0.01203 0.92260 D33 2.91643 0.00035 0.00000 -0.00386 -0.00428 2.91215 D34 -1.07276 -0.00288 0.00000 -0.02039 -0.02045 -1.09321 D35 0.90904 -0.00137 0.00000 -0.01276 -0.01270 0.89634 D36 3.08406 -0.00148 0.00000 -0.01408 -0.01417 3.06988 D37 -1.21733 0.00004 0.00000 -0.00645 -0.00642 -1.22376 D38 0.08097 0.00191 0.00000 0.01147 0.01176 0.09273 D39 -3.09716 0.00264 0.00000 -0.00991 -0.01043 -3.10759 D40 -2.76303 -0.00093 0.00000 0.00548 0.00691 -2.75611 D41 0.34203 -0.00020 0.00000 -0.01591 -0.01528 0.32676 D42 -1.58284 -0.02448 0.00000 -0.39253 -0.39275 -1.97559 D43 1.63689 -0.02494 0.00000 -0.49501 -0.49520 1.14169 D44 1.22830 -0.02372 0.00000 -0.39525 -0.39506 0.83325 D45 -1.83515 -0.02418 0.00000 -0.49772 -0.49751 -2.33266 D46 -3.07722 -0.00193 0.00000 -0.11826 -0.11848 3.08748 D47 0.01196 -0.00057 0.00000 0.04479 0.04429 0.05625 D48 0.10465 -0.00278 0.00000 -0.09501 -0.09451 0.01014 D49 -3.08935 -0.00142 0.00000 0.06804 0.06826 -3.02110 D50 0.09276 -0.00123 0.00000 -0.03262 -0.03320 0.05955 D51 -1.88172 0.00157 0.00000 -0.00849 -0.00855 -1.89027 Item Value Threshold Converged? Maximum Force 0.027571 0.000450 NO RMS Force 0.007180 0.000300 NO Maximum Displacement 0.797342 0.001800 NO RMS Displacement 0.131716 0.001200 NO Predicted change in Energy=-1.114588D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.504136 0.577666 -0.127575 2 6 0 -3.024707 0.330050 0.118233 3 6 0 -3.843020 2.908473 0.151590 4 6 0 -4.900473 1.871034 -0.072065 5 6 0 -2.127827 1.233609 -0.781556 6 6 0 -2.680406 2.704160 -0.793432 7 1 0 -4.224684 3.948630 0.155043 8 1 0 -2.730979 -0.750154 0.115167 9 6 0 -2.165139 3.659938 -1.478073 10 6 0 -0.842025 0.891614 -1.190807 11 1 0 -5.923438 2.203100 -0.174943 12 1 0 -5.151538 -0.270289 -0.290861 13 1 0 -1.295696 3.516683 -2.120445 14 1 0 -0.015557 1.456582 -0.827568 15 1 0 -2.489855 4.690598 -1.392966 16 1 0 -0.574890 0.093627 -1.829498 17 16 0 -3.110726 2.442697 1.817927 18 8 0 -2.765277 0.796763 1.450698 19 8 0 -1.881328 3.190315 1.977218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520015 0.000000 3 C 2.438784 2.705368 0.000000 4 C 1.353870 2.435025 1.498169 0.000000 5 C 2.550450 1.558984 2.572512 2.932108 0.000000 6 C 2.879467 2.566334 1.512112 2.478541 1.570988 7 H 3.394313 3.812534 1.107973 2.196514 3.556032 8 H 2.228478 1.119432 3.824071 3.407695 2.259031 9 C 4.098189 3.791464 2.456784 3.557962 2.524599 10 C 3.826236 2.606346 3.856906 4.322251 1.392025 11 H 2.158401 3.463656 2.220881 1.080420 3.964158 12 H 1.079268 2.247483 3.465907 2.167064 3.412524 13 H 4.785753 4.260960 3.467120 4.460767 2.774435 14 H 4.627075 3.349417 4.209063 4.960339 2.124505 15 H 4.751289 4.645876 2.718948 3.937741 3.529257 16 H 4.309270 3.138654 4.746445 4.995840 2.193024 17 S 3.033959 2.712864 1.878798 2.664969 3.030724 18 O 2.358512 1.435475 2.703430 2.834066 2.362231 19 O 4.258545 3.597812 2.694547 3.880116 3.391208 6 7 8 9 10 6 C 0.000000 7 H 2.198432 0.000000 8 H 3.572170 4.930650 0.000000 9 C 1.283646 2.644265 4.723082 0.000000 10 C 2.612063 4.753844 2.822963 3.081683 0.000000 11 H 3.339288 2.457952 4.358631 4.236194 5.345347 12 H 3.899541 4.342483 2.500847 5.076883 4.553222 13 H 2.082926 3.734085 5.026320 1.090456 2.821530 14 H 2.942624 4.989246 3.623804 3.146210 1.064979 15 H 2.083672 2.440591 5.651052 1.083948 4.145900 16 H 3.510201 5.667490 3.023641 3.920582 1.056442 17 S 2.659461 2.504779 3.638392 3.638602 4.074965 18 O 2.946436 3.707135 2.043960 4.139522 3.268860 19 O 2.924273 3.063768 4.440320 3.498590 4.049760 11 12 13 14 15 11 H 0.000000 12 H 2.593630 0.000000 13 H 5.189072 5.705791 0.000000 14 H 5.990515 5.445039 2.748509 0.000000 15 H 4.411430 5.736688 1.825737 4.111044 0.000000 16 H 5.982841 4.842060 3.510202 1.781674 4.998979 17 S 3.455472 3.996522 4.467499 4.189408 3.968422 18 O 3.820271 3.140998 4.723420 3.631366 4.829517 19 O 4.684553 5.273920 4.152147 3.788635 3.738889 16 17 18 19 16 H 0.000000 17 S 5.025166 0.000000 18 O 4.006480 1.721421 0.000000 19 O 5.078124 1.447662 2.605317 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361453 2.006376 0.705916 2 6 0 0.288812 1.496295 -0.569787 3 6 0 -0.556398 -0.375727 1.190943 4 6 0 -0.809468 1.054535 1.558117 5 6 0 1.395099 0.438371 -0.274226 6 6 0 0.891011 -0.584488 0.806357 7 1 0 -0.917614 -1.105394 1.942417 8 1 0 0.606827 2.301570 -1.279382 9 6 0 1.602390 -1.545625 1.273155 10 6 0 2.489947 0.205985 -1.101897 11 1 0 -1.337036 1.256290 2.479135 12 1 0 -0.464541 3.071657 0.845088 13 1 0 2.630598 -1.720432 0.954839 14 1 0 2.567823 -0.728081 -1.607504 15 1 0 1.206894 -2.306603 1.936057 16 1 0 3.275393 0.880285 -1.312766 17 16 0 -1.454760 -0.578417 -0.446660 18 8 0 -0.728748 0.754447 -1.258861 19 8 0 -1.012730 -1.825566 -1.033987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2854256 1.1402997 1.0085822 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1594901611 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: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995508 -0.056262 0.067976 0.034305 Ang= -10.86 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) = 0.205743778942E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003299577 0.014700293 -0.000502843 2 6 -0.000949484 0.006831239 -0.029845696 3 6 0.000059627 -0.012520486 -0.000185158 4 6 0.007849092 -0.010742370 -0.001227983 5 6 0.017826203 0.018368537 0.006307106 6 6 -0.008635631 -0.092108012 0.053665092 7 1 0.000866600 -0.002646207 0.000352314 8 1 -0.000337009 0.007621369 0.001145137 9 6 0.036611528 0.050066610 -0.036470329 10 6 -0.060463798 0.017762182 0.019801910 11 1 -0.001175114 0.000102772 -0.000783847 12 1 -0.000020319 0.000471613 -0.000098852 13 1 -0.001902825 0.003134705 -0.001085573 14 1 0.005847799 0.018238687 -0.015061125 15 1 -0.000731017 0.001062132 -0.006162504 16 1 -0.000910047 -0.017949513 0.009725714 17 16 -0.005700184 -0.008072653 -0.003051962 18 8 0.002378349 0.001633708 0.002431011 19 8 0.006086652 0.004045395 0.001047587 ------------------------------------------------------------------- Cartesian Forces: Max 0.092108012 RMS 0.020726192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077360009 RMS 0.012093762 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.82D-02 DEPred=-1.11D-01 R= 2.53D-01 Trust test= 2.53D-01 RLast= 1.02D+00 DXMaxT set to 2.34D+00 ITU= 0 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.00246 0.00259 0.00422 0.00443 Eigenvalues --- 0.00483 0.00539 0.00832 0.01232 0.02912 Eigenvalues --- 0.03234 0.04551 0.04835 0.06439 0.07359 Eigenvalues --- 0.07974 0.09012 0.10548 0.12035 0.12886 Eigenvalues --- 0.13327 0.15410 0.15744 0.15982 0.16003 Eigenvalues --- 0.16026 0.16087 0.18057 0.20069 0.20654 Eigenvalues --- 0.23210 0.25018 0.25533 0.27628 0.27953 Eigenvalues --- 0.28394 0.29439 0.29814 0.30742 0.31439 Eigenvalues --- 0.32810 0.36743 0.37095 0.37218 0.37226 Eigenvalues --- 0.37229 0.37268 0.42478 0.58237 0.64807 Eigenvalues --- 0.69957 RFO step: Lambda=-3.86426925D-02 EMin= 1.06516041D-03 Quartic linear search produced a step of -0.11547. Iteration 1 RMS(Cart)= 0.06582452 RMS(Int)= 0.01850884 Iteration 2 RMS(Cart)= 0.02149806 RMS(Int)= 0.00176402 Iteration 3 RMS(Cart)= 0.00119876 RMS(Int)= 0.00123610 Iteration 4 RMS(Cart)= 0.00000199 RMS(Int)= 0.00123610 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87241 -0.00837 0.00032 -0.01419 -0.01403 2.85838 R2 2.55844 -0.01948 -0.00414 -0.03148 -0.03589 2.52256 R3 2.03952 -0.00034 0.00012 -0.00229 -0.00217 2.03736 R4 2.94605 -0.02523 -0.01470 -0.01813 -0.03283 2.91322 R5 2.11542 -0.00745 -0.00353 -0.00339 -0.00691 2.10850 R6 2.71265 -0.00083 0.00194 -0.00944 -0.00751 2.70514 R7 2.83113 -0.00673 -0.00043 -0.01229 -0.01280 2.81833 R8 2.85748 -0.00248 -0.00105 -0.01296 -0.01376 2.84371 R9 2.09377 -0.00278 -0.00256 -0.00506 -0.00762 2.08614 R10 3.55041 -0.00190 0.00319 0.00916 0.01233 3.56274 R11 2.04170 0.00122 0.00106 0.00010 0.00116 2.04286 R12 2.96874 -0.04716 -0.02984 -0.03286 -0.06236 2.90638 R13 2.63055 -0.05998 -0.00822 -0.08569 -0.09391 2.53663 R14 2.42574 0.07736 0.01603 0.10417 0.12020 2.54594 R15 2.06066 -0.00129 -0.00425 0.00981 0.00556 2.06622 R16 2.04836 0.00075 -0.00119 0.00332 0.00213 2.05050 R17 2.01252 0.00908 0.00699 -0.00792 -0.00093 2.01159 R18 1.99639 0.00745 0.00846 -0.01099 -0.00254 1.99385 R19 3.25301 -0.00891 0.00153 -0.00220 -0.00073 3.25229 R20 2.73568 0.00737 0.00306 0.01352 0.01658 2.75226 A1 2.01964 -0.00101 -0.00153 -0.00258 -0.00410 2.01554 A2 2.07181 0.00081 -0.00088 0.00338 0.00247 2.07428 A3 2.19096 0.00025 0.00248 -0.00051 0.00195 2.19290 A4 1.95216 -0.00363 -0.00422 0.01413 0.01010 1.96226 A5 1.99559 0.00035 0.00070 0.00189 0.00252 1.99811 A6 1.84736 0.00579 0.00125 0.00585 0.00719 1.85455 A7 1.98968 0.00137 0.00000 -0.01051 -0.01057 1.97911 A8 1.81660 0.00061 0.00813 -0.01052 -0.00263 1.81397 A9 1.84300 -0.00402 -0.00497 -0.00203 -0.00705 1.83596 A10 1.93459 -0.00287 -0.00123 0.00148 0.00052 1.93511 A11 1.99042 -0.00154 0.00063 0.00343 0.00392 1.99434 A12 1.80888 0.00496 -0.00055 0.00610 0.00552 1.81440 A13 1.97539 0.00213 -0.00003 0.00436 0.00414 1.97954 A14 1.79376 0.00019 0.00152 -0.00845 -0.00687 1.78689 A15 1.94361 -0.00251 -0.00030 -0.00833 -0.00862 1.93499 A16 2.04994 -0.00267 -0.00300 0.00244 -0.00045 2.04948 A17 2.17352 0.00099 0.00260 -0.00410 -0.00154 2.17198 A18 2.05972 0.00168 0.00036 0.00167 0.00199 2.06171 A19 1.92254 0.01098 0.00917 -0.00319 0.00554 1.92808 A20 2.16360 0.00103 0.00171 0.02686 0.02704 2.19064 A21 2.15634 -0.01108 -0.01121 0.00139 -0.01173 2.14461 A22 1.97381 -0.00310 -0.00144 0.00254 0.00101 1.97483 A23 2.14285 0.00811 0.00046 0.01924 0.01802 2.16086 A24 2.16496 -0.00489 0.00108 -0.01727 -0.01783 2.14713 A25 2.13699 0.00205 0.00443 -0.00285 -0.00434 2.13265 A26 2.14820 0.00337 0.00330 0.01717 0.01455 2.16275 A27 1.99327 -0.00491 -0.00729 0.00306 -0.01018 1.98309 A28 2.07855 0.00457 0.00681 0.00633 0.00966 2.08821 A29 2.21041 -0.00688 -0.00725 -0.00139 -0.01212 2.19829 A30 1.99400 0.00241 0.00020 -0.00201 -0.00532 1.98868 A31 1.69719 -0.00442 0.00084 -0.01064 -0.00983 1.68735 A32 1.87608 0.00047 0.00273 -0.01102 -0.00826 1.86782 A33 1.92499 -0.00018 -0.00186 0.01718 0.01534 1.94033 A34 2.06306 -0.00427 -0.00831 -0.00287 -0.01118 2.05188 D1 -0.89496 0.00069 -0.00090 0.00961 0.00871 -0.88626 D2 3.09347 0.00187 0.00240 0.00946 0.01190 3.10537 D3 1.07250 0.00289 0.00729 0.00719 0.01454 1.08704 D4 2.28684 -0.00068 -0.00306 0.00248 -0.00063 2.28621 D5 -0.00791 0.00050 0.00023 0.00233 0.00256 -0.00535 D6 -2.02888 0.00152 0.00512 0.00006 0.00520 -2.02368 D7 0.05317 0.00005 0.00245 -0.00006 0.00235 0.05552 D8 -3.08526 -0.00160 -0.00098 -0.00499 -0.00597 -3.09124 D9 -3.13177 0.00154 0.00473 0.00772 0.01242 -3.11935 D10 0.01299 -0.00011 0.00130 0.00279 0.00409 0.01708 D11 0.77205 0.00134 0.00287 -0.01949 -0.01689 0.75516 D12 -2.66376 0.00288 -0.00021 0.06810 0.06853 -2.59523 D13 3.06980 -0.00034 -0.00003 -0.01311 -0.01356 3.05624 D14 -0.36601 0.00119 -0.00310 0.07448 0.07185 -0.29416 D15 -1.21452 -0.00413 -0.00101 -0.02693 -0.02846 -1.24298 D16 1.63286 -0.00259 -0.00409 0.06066 0.05695 1.68981 D17 -1.01733 -0.00084 -0.00774 -0.00864 -0.01646 -1.03379 D18 1.04286 -0.00213 -0.00807 0.00505 -0.00311 1.03975 D19 -3.13969 -0.00212 -0.00668 -0.01274 -0.01939 3.12411 D20 0.85561 -0.00096 -0.00262 -0.00694 -0.00951 0.84610 D21 -2.28893 0.00058 0.00053 -0.00235 -0.00173 -2.29067 D22 3.10936 -0.00187 -0.00321 0.00336 0.00011 3.10947 D23 -0.03518 -0.00032 -0.00005 0.00795 0.00789 -0.02729 D24 -1.05772 -0.00249 -0.00360 -0.00088 -0.00459 -1.06230 D25 2.08092 -0.00094 -0.00045 0.00371 0.00319 2.08411 D26 -0.89409 -0.00189 -0.00101 -0.00555 -0.00632 -0.90040 D27 2.30537 -0.00383 -0.00355 -0.08826 -0.09238 2.21299 D28 3.12734 0.00093 -0.00079 -0.01528 -0.01575 3.11159 D29 0.04362 -0.00101 -0.00333 -0.09798 -0.10182 -0.05821 D30 1.02904 0.00274 -0.00137 -0.00219 -0.00321 1.02583 D31 -2.05468 0.00081 -0.00391 -0.08490 -0.08928 -2.14396 D32 0.92260 0.00186 0.00139 -0.00649 -0.00500 0.91760 D33 2.91215 0.00003 0.00049 0.00480 0.00545 2.91760 D34 -1.09321 0.00310 0.00236 -0.00716 -0.00498 -1.09819 D35 0.89634 0.00127 0.00147 0.00413 0.00547 0.90181 D36 3.06988 0.00174 0.00164 -0.00308 -0.00155 3.06833 D37 -1.22376 -0.00010 0.00074 0.00821 0.00890 -1.21486 D38 0.09273 0.00012 -0.00136 0.01902 0.01760 0.11033 D39 -3.10759 0.00258 0.00120 0.10436 0.10427 -3.00332 D40 -2.75611 -0.00384 -0.00080 -0.07328 -0.07287 -2.82898 D41 0.32676 -0.00137 0.00176 0.01206 0.01380 0.34056 D42 -1.97559 -0.02268 0.04535 -0.42202 -0.37646 -2.35205 D43 1.14169 -0.01764 0.05718 -0.26496 -0.20796 0.93373 D44 0.83325 -0.01700 0.04562 -0.32285 -0.27705 0.55620 D45 -2.33266 -0.01196 0.05745 -0.16579 -0.10855 -2.44121 D46 3.08748 0.00246 0.01368 0.13656 0.14986 -3.04584 D47 0.05625 -0.00317 -0.00511 -0.06618 -0.07118 -0.01493 D48 0.01014 0.00018 0.01091 0.04389 0.05468 0.06482 D49 -3.02110 -0.00545 -0.00788 -0.15885 -0.16635 3.09574 D50 0.05955 -0.00124 0.00383 0.00706 0.01082 0.07037 D51 -1.89027 0.00027 0.00099 0.01911 0.02012 -1.87016 Item Value Threshold Converged? Maximum Force 0.077360 0.000450 NO RMS Force 0.012094 0.000300 NO Maximum Displacement 0.398633 0.001800 NO RMS Displacement 0.079334 0.001200 NO Predicted change in Energy=-2.977318D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.492615 0.594360 -0.153881 2 6 0 -3.028614 0.337533 0.126604 3 6 0 -3.821860 2.890312 0.190886 4 6 0 -4.875974 1.870933 -0.081084 5 6 0 -2.102158 1.248970 -0.702564 6 6 0 -2.636796 2.690990 -0.714874 7 1 0 -4.190581 3.930705 0.208477 8 1 0 -2.733920 -0.738214 0.097084 9 6 0 -2.112145 3.661971 -1.487555 10 6 0 -0.876362 0.922529 -1.141547 11 1 0 -5.893612 2.212074 -0.210187 12 1 0 -5.137215 -0.244290 -0.362463 13 1 0 -1.306805 3.467304 -2.201030 14 1 0 -0.077532 1.618509 -1.038515 15 1 0 -2.503153 4.672871 -1.538393 16 1 0 -0.628081 0.066162 -1.705664 17 16 0 -3.132395 2.393641 1.873856 18 8 0 -2.800695 0.751994 1.477702 19 8 0 -1.901188 3.146741 2.069236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512591 0.000000 3 C 2.416645 2.673958 0.000000 4 C 1.334879 2.409811 1.491394 0.000000 5 C 2.538475 1.541609 2.539613 2.909833 0.000000 6 C 2.855633 2.529895 1.504828 2.467408 1.537989 7 H 3.369529 3.777268 1.103939 2.190038 3.518978 8 H 2.220754 1.115773 3.789277 3.380501 2.233263 9 C 4.105552 3.807533 2.517091 3.581162 2.537495 10 C 3.763040 2.565662 3.784641 4.245109 1.342328 11 H 2.140786 3.440283 2.216534 1.081033 3.942731 12 H 1.078123 2.241406 3.444138 2.149789 3.399568 13 H 4.753316 4.263563 3.518478 4.447644 2.792667 14 H 4.617838 3.421592 4.141124 4.899535 2.085314 15 H 4.744375 4.673702 2.811924 3.950302 3.547183 16 H 4.197815 3.032063 4.666150 4.892960 2.139661 17 S 3.033039 2.700229 1.885320 2.671157 3.001599 18 O 2.355739 1.431500 2.696493 2.826415 2.342755 19 O 4.262909 3.596743 2.698691 3.885989 3.365234 6 7 8 9 10 6 C 0.000000 7 H 2.191738 0.000000 8 H 3.525358 4.892144 0.000000 9 C 1.347256 2.696041 4.717977 0.000000 10 C 2.531528 4.675011 2.782589 3.025131 0.000000 11 H 3.330303 2.455460 4.333852 4.246571 5.263379 12 H 3.871971 4.318873 2.496191 5.067124 4.485901 13 H 2.140140 3.786374 5.000437 1.093396 2.789921 14 H 2.793706 4.880411 3.728288 2.918393 1.064488 15 H 2.150325 2.539642 5.657551 1.085077 4.107189 16 H 3.450554 5.593750 2.886430 3.896134 1.055100 17 S 2.652462 2.501162 3.622736 3.734789 4.043082 18 O 2.931545 3.694173 2.032557 4.211272 3.254629 19 O 2.915492 3.052596 4.435730 3.600101 4.038133 11 12 13 14 15 11 H 0.000000 12 H 2.574695 0.000000 13 H 5.155372 5.641657 0.000000 14 H 5.904679 5.433918 2.506111 0.000000 15 H 4.394869 5.700840 1.823110 3.932257 0.000000 16 H 5.879389 4.715173 3.503401 1.777069 4.976510 17 S 3.464177 3.997387 4.592409 4.291261 4.151419 18 O 3.814045 3.136577 4.810164 3.807600 4.955668 19 O 4.691356 5.280541 4.323334 3.913992 3.963133 16 17 18 19 16 H 0.000000 17 S 4.949920 0.000000 18 O 3.914644 1.721036 0.000000 19 O 5.035935 1.456435 2.625611 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346097 1.982459 0.733073 2 6 0 0.202061 1.485240 -0.586104 3 6 0 -0.455057 -0.384319 1.209167 4 6 0 -0.702212 1.033191 1.601390 5 6 0 1.324496 0.444677 -0.401916 6 6 0 0.949193 -0.562272 0.698362 7 1 0 -0.739376 -1.123936 1.977809 8 1 0 0.460288 2.291491 -1.312896 9 6 0 1.808739 -1.484202 1.174096 10 6 0 2.363347 0.263024 -1.232360 11 1 0 -1.151024 1.224194 2.566127 12 1 0 -0.445615 3.044776 0.887756 13 1 0 2.850468 -1.533691 0.845665 14 1 0 2.643702 -0.723674 -1.516899 15 1 0 1.572957 -2.174125 1.977717 16 1 0 3.034788 1.009364 -1.556982 17 16 0 -1.485297 -0.609988 -0.353558 18 8 0 -0.855183 0.745710 -1.206202 19 8 0 -1.060850 -1.860882 -0.967001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3014149 1.1371473 1.0056246 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.6850474609 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: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999238 0.002225 -0.036134 -0.014607 Ang= 4.47 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) = -0.615338881249E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9998 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 0.005658469 -0.007032167 -0.002895404 2 6 0.003642652 -0.000351226 -0.021631298 3 6 0.006105317 -0.003505617 0.003178780 4 6 -0.003292836 0.009120286 -0.001515952 5 6 -0.015003399 0.024653965 0.011248651 6 6 0.020433461 -0.011758695 -0.002663404 7 1 0.000242158 -0.000348247 0.000017698 8 1 -0.000606128 0.004049749 0.001397720 9 6 -0.008828699 -0.015272984 0.000486563 10 6 -0.019632698 0.009638848 -0.001737530 11 1 -0.001940782 0.001228789 -0.000509413 12 1 -0.000676794 -0.001372756 0.000074635 13 1 -0.002072482 0.002858917 0.007087205 14 1 0.007645010 0.011702435 -0.011395198 15 1 0.002227739 -0.003505817 0.001701669 16 1 0.005053600 -0.018918729 0.010196176 17 16 0.000708455 -0.003846409 -0.002708582 18 8 0.001354656 0.003535447 0.009423341 19 8 -0.001017698 -0.000875790 0.000244341 ------------------------------------------------------------------- Cartesian Forces: Max 0.024653965 RMS 0.008473102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028758505 RMS 0.005304086 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.67D-02 DEPred=-2.98D-02 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 6.53D-01 DXNew= 3.9345D+00 1.9583D+00 Trust test= 8.98D-01 RLast= 6.53D-01 DXMaxT set to 2.34D+00 ITU= 1 0 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.00264 0.00295 0.00423 0.00443 Eigenvalues --- 0.00455 0.00537 0.00815 0.01219 0.02545 Eigenvalues --- 0.03237 0.04529 0.04788 0.06472 0.07412 Eigenvalues --- 0.08039 0.09001 0.10392 0.12038 0.12825 Eigenvalues --- 0.13274 0.15190 0.15406 0.15991 0.16001 Eigenvalues --- 0.16039 0.16066 0.18034 0.19368 0.20727 Eigenvalues --- 0.22381 0.24437 0.25201 0.27584 0.27939 Eigenvalues --- 0.28335 0.29040 0.29801 0.30750 0.31424 Eigenvalues --- 0.32847 0.36126 0.37094 0.37194 0.37219 Eigenvalues --- 0.37227 0.37257 0.42064 0.53926 0.63551 Eigenvalues --- 0.75619 RFO step: Lambda=-2.27732233D-02 EMin= 2.01502962D-03 Quartic linear search produced a step of 0.41299. Iteration 1 RMS(Cart)= 0.06552978 RMS(Int)= 0.02688445 Iteration 2 RMS(Cart)= 0.03064121 RMS(Int)= 0.00202175 Iteration 3 RMS(Cart)= 0.00200275 RMS(Int)= 0.00076186 Iteration 4 RMS(Cart)= 0.00000786 RMS(Int)= 0.00076183 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85838 -0.00225 -0.00579 -0.00108 -0.00707 2.85131 R2 2.52256 0.00519 -0.01482 0.05765 0.04241 2.56497 R3 2.03736 0.00146 -0.00089 0.00515 0.00425 2.04161 R4 2.91322 -0.01119 -0.01356 -0.02746 -0.04053 2.87268 R5 2.10850 -0.00410 -0.00286 -0.00941 -0.01226 2.09624 R6 2.70514 0.00619 -0.00310 0.01926 0.01624 2.72139 R7 2.81833 -0.00184 -0.00529 0.00248 -0.00300 2.81533 R8 2.84371 -0.00190 -0.00568 -0.00733 -0.01313 2.83058 R9 2.08614 -0.00041 -0.00315 0.00129 -0.00186 2.08429 R10 3.56274 -0.00033 0.00509 0.00592 0.01088 3.57362 R11 2.04286 0.00228 0.00048 0.00740 0.00787 2.05073 R12 2.90638 -0.02876 -0.02575 -0.07707 -0.10229 2.80409 R13 2.53663 -0.00596 -0.03879 -0.01538 -0.05416 2.48247 R14 2.54594 -0.02017 0.04964 -0.07804 -0.02840 2.51755 R15 2.06622 -0.00666 0.00229 -0.01263 -0.01034 2.05588 R16 2.05050 -0.00415 0.00088 -0.01052 -0.00964 2.04086 R17 2.01159 0.01229 -0.00038 0.02673 0.02634 2.03793 R18 1.99385 0.01109 -0.00105 0.02158 0.02054 2.01439 R19 3.25229 -0.00590 -0.00030 -0.00807 -0.00843 3.24386 R20 2.75226 -0.00128 0.00685 -0.01572 -0.00888 2.74339 A1 2.01554 -0.00196 -0.00169 -0.01413 -0.01596 1.99958 A2 2.07428 0.00064 0.00102 0.00305 0.00414 2.07842 A3 2.19290 0.00134 0.00080 0.01101 0.01187 2.20477 A4 1.96226 -0.00331 0.00417 -0.00738 -0.00304 1.95921 A5 1.99811 -0.00085 0.00104 -0.00152 -0.00061 1.99750 A6 1.85455 0.00353 0.00297 0.00886 0.01163 1.86618 A7 1.97911 0.00221 -0.00437 -0.00487 -0.00950 1.96961 A8 1.81397 0.00100 -0.00108 0.01748 0.01657 1.83055 A9 1.83596 -0.00211 -0.00291 -0.00935 -0.01221 1.82374 A10 1.93511 -0.00212 0.00021 -0.01267 -0.01238 1.92273 A11 1.99434 -0.00180 0.00162 -0.00415 -0.00279 1.99155 A12 1.81440 0.00337 0.00228 0.01266 0.01526 1.82966 A13 1.97954 0.00175 0.00171 -0.00185 -0.00006 1.97947 A14 1.78689 0.00020 -0.00284 0.01519 0.01196 1.79885 A15 1.93499 -0.00104 -0.00356 -0.00578 -0.00924 1.92575 A16 2.04948 -0.00429 -0.00019 -0.02188 -0.02225 2.02724 A17 2.17198 0.00266 -0.00064 0.01560 0.01499 2.18697 A18 2.06171 0.00163 0.00082 0.00624 0.00711 2.06882 A19 1.92808 0.00701 0.00229 0.01649 0.01801 1.94609 A20 2.19064 -0.00437 0.01117 -0.00963 -0.00164 2.18900 A21 2.14461 -0.00249 -0.00484 0.00717 -0.00093 2.14368 A22 1.97483 0.00082 0.00042 0.00318 0.00345 1.97828 A23 2.16086 -0.00009 0.00744 0.00063 0.00662 2.16749 A24 2.14713 -0.00071 -0.00736 -0.00435 -0.01299 2.13414 A25 2.13265 0.00161 -0.00179 0.01062 0.00622 2.13887 A26 2.16275 -0.00098 0.00601 -0.00362 -0.00021 2.16255 A27 1.98309 -0.00019 -0.00420 0.00193 -0.00488 1.97821 A28 2.08821 0.00343 0.00399 0.02309 0.02539 2.11360 A29 2.19829 -0.00226 -0.00500 -0.00544 -0.01213 2.18616 A30 1.98868 -0.00071 -0.00220 -0.00574 -0.00963 1.97905 A31 1.68735 0.00050 -0.00406 0.00213 -0.00237 1.68498 A32 1.86782 0.00032 -0.00341 -0.00265 -0.00610 1.86173 A33 1.94033 -0.00240 0.00633 0.00216 0.00872 1.94906 A34 2.05188 -0.00375 -0.00462 -0.01563 -0.02029 2.03159 D1 -0.88626 0.00007 0.00360 -0.01259 -0.00917 -0.89542 D2 3.10537 0.00087 0.00491 0.00307 0.00802 3.11339 D3 1.08704 0.00165 0.00600 0.00963 0.01583 1.10287 D4 2.28621 -0.00045 -0.00026 -0.01048 -0.01108 2.27513 D5 -0.00535 0.00036 0.00106 0.00518 0.00611 0.00076 D6 -2.02368 0.00113 0.00215 0.01173 0.01392 -2.00977 D7 0.05552 0.00001 0.00097 0.01048 0.01113 0.06665 D8 -3.09124 -0.00068 -0.00247 -0.00004 -0.00295 -3.09418 D9 -3.11935 0.00054 0.00513 0.00800 0.01299 -3.10636 D10 0.01708 -0.00015 0.00169 -0.00252 -0.00109 0.01600 D11 0.75516 0.00270 -0.00698 0.00240 -0.00469 0.75047 D12 -2.59523 0.00339 0.02830 0.07652 0.10528 -2.48996 D13 3.05624 0.00041 -0.00560 -0.01138 -0.01721 3.03903 D14 -0.29416 0.00109 0.02967 0.06274 0.09277 -0.20139 D15 -1.24298 -0.00049 -0.01175 -0.01452 -0.02651 -1.26948 D16 1.68981 0.00020 0.02352 0.05960 0.08346 1.77327 D17 -1.03379 -0.00215 -0.00680 -0.03508 -0.04208 -1.07587 D18 1.03975 -0.00387 -0.00128 -0.03131 -0.03219 1.00756 D19 3.12411 -0.00185 -0.00801 -0.03298 -0.04086 3.08324 D20 0.84610 -0.00006 -0.00393 0.00785 0.00344 0.84954 D21 -2.29067 0.00059 -0.00072 0.01766 0.01649 -2.27418 D22 3.10947 -0.00109 0.00005 -0.00977 -0.01000 3.09947 D23 -0.02729 -0.00044 0.00326 0.00003 0.00305 -0.02425 D24 -1.06230 -0.00111 -0.00189 -0.01067 -0.01266 -1.07497 D25 2.08411 -0.00046 0.00132 -0.00087 0.00039 2.08450 D26 -0.90040 -0.00360 -0.00261 -0.04548 -0.04819 -0.94860 D27 2.21299 -0.00281 -0.03815 -0.06666 -0.10542 2.10757 D28 3.11159 -0.00073 -0.00651 -0.02686 -0.03347 3.07811 D29 -0.05821 0.00006 -0.04205 -0.04804 -0.09069 -0.14890 D30 1.02583 -0.00047 -0.00133 -0.02846 -0.02981 0.99602 D31 -2.14396 0.00032 -0.03687 -0.04965 -0.08704 -2.23100 D32 0.91760 0.00289 -0.00206 0.00504 0.00294 0.92055 D33 2.91760 0.00058 0.00225 0.00750 0.00980 2.92740 D34 -1.09819 0.00391 -0.00206 0.00853 0.00618 -1.09201 D35 0.90181 0.00159 0.00226 0.01098 0.01304 0.91484 D36 3.06833 0.00225 -0.00064 0.00473 0.00390 3.07224 D37 -1.21486 -0.00007 0.00367 0.00718 0.01076 -1.20410 D38 0.11033 0.00020 0.00727 0.03045 0.03801 0.14834 D39 -3.00332 -0.00060 0.04306 0.05135 0.09364 -2.90968 D40 -2.82898 -0.00016 -0.03009 -0.03893 -0.06844 -2.89742 D41 0.34056 -0.00095 0.00570 -0.01803 -0.01281 0.32775 D42 -2.35205 -0.01225 -0.15547 -0.21391 -0.36897 -2.72102 D43 0.93373 -0.01632 -0.08589 -0.32036 -0.40597 0.52776 D44 0.55620 -0.01047 -0.11442 -0.13040 -0.24509 0.31111 D45 -2.44121 -0.01454 -0.04483 -0.23685 -0.28209 -2.72330 D46 -3.04584 -0.00412 0.06189 -0.06940 -0.00788 -3.05372 D47 -0.01493 0.00098 -0.02939 0.03575 0.00617 -0.00876 D48 0.06482 -0.00323 0.02258 -0.09250 -0.06974 -0.00491 D49 3.09574 0.00188 -0.06870 0.01264 -0.05569 3.04005 D50 0.07037 -0.00044 0.00447 0.02054 0.02465 0.09502 D51 -1.87016 -0.00037 0.00831 0.02190 0.03012 -1.84004 Item Value Threshold Converged? Maximum Force 0.028759 0.000450 NO RMS Force 0.005304 0.000300 NO Maximum Displacement 0.546161 0.001800 NO RMS Displacement 0.088051 0.001200 NO Predicted change in Energy=-1.705164D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.466730 0.604829 -0.199112 2 6 0 -3.012576 0.365952 0.124927 3 6 0 -3.795848 2.888296 0.225270 4 6 0 -4.862079 1.899383 -0.098347 5 6 0 -2.090404 1.295474 -0.647390 6 6 0 -2.613008 2.684065 -0.670732 7 1 0 -4.145849 3.933745 0.257666 8 1 0 -2.698348 -0.696442 0.069359 9 6 0 -2.126343 3.613668 -1.491601 10 6 0 -0.917791 0.967564 -1.140517 11 1 0 -5.874379 2.259634 -0.250414 12 1 0 -5.092923 -0.237452 -0.455344 13 1 0 -1.315916 3.412438 -2.188952 14 1 0 -0.163339 1.715115 -1.327532 15 1 0 -2.544271 4.604068 -1.595492 16 1 0 -0.642597 -0.005231 -1.478486 17 16 0 -3.144385 2.360476 1.920317 18 8 0 -2.826602 0.724964 1.507099 19 8 0 -1.918315 3.104550 2.145372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508850 0.000000 3 C 2.417521 2.643067 0.000000 4 C 1.357322 2.412866 1.489807 0.000000 5 C 2.514930 1.520159 2.491417 2.889349 0.000000 6 C 2.825232 2.483219 1.497879 2.449830 1.483862 7 H 3.375396 3.745807 1.102956 2.185946 3.464745 8 H 2.211913 1.109283 3.752221 3.383514 2.202511 9 C 4.025054 3.734465 2.502211 3.516274 2.467389 10 C 3.689552 2.520200 3.719919 4.184711 1.313666 11 H 2.173129 3.452077 2.223012 1.085200 3.925006 12 H 1.080374 2.242466 3.451947 2.178715 3.376665 13 H 4.665808 4.184945 3.500465 4.385799 2.730895 14 H 4.585329 3.471027 4.121004 4.860350 2.086210 15 H 4.651843 4.597910 2.797409 3.863806 3.471555 16 H 4.078353 2.885396 4.606331 4.830773 2.116294 17 S 3.053338 2.686806 1.891079 2.690369 2.972915 18 O 2.369728 1.440096 2.694908 2.846029 2.347188 19 O 4.270788 3.574846 2.694195 3.892615 3.331950 6 7 8 9 10 6 C 0.000000 7 H 2.184771 0.000000 8 H 3.461625 4.854828 0.000000 9 C 1.332228 2.690871 4.619614 0.000000 10 C 2.457810 4.601467 2.720864 2.930140 0.000000 11 H 3.315622 2.459392 4.350612 4.173935 5.198990 12 H 3.838180 4.336383 2.493988 4.970468 4.399233 13 H 2.125551 3.777064 4.888148 1.087926 2.689820 14 H 2.714982 4.826547 3.767384 2.735838 1.078427 15 H 2.132210 2.539405 5.557956 1.079977 4.009563 16 H 3.430350 5.550003 2.664528 3.911279 1.065967 17 S 2.664696 2.498502 3.601353 3.774663 4.033190 18 O 2.937115 3.687515 2.025819 4.222224 3.272963 19 O 2.930845 3.035277 4.400661 3.678322 4.045346 11 12 13 14 15 11 H 0.000000 12 H 2.624521 0.000000 13 H 5.085909 5.531082 0.000000 14 H 5.837180 5.373456 2.225171 0.000000 15 H 4.288966 5.588907 1.811361 3.753224 0.000000 16 H 5.831751 4.572324 3.555079 1.792224 4.987554 17 S 3.489286 4.023655 4.619092 4.455518 4.213639 18 O 3.838361 3.148593 4.813053 4.013540 4.975262 19 O 4.701502 5.292527 4.386803 4.131771 4.078534 16 17 18 19 16 H 0.000000 17 S 4.838117 0.000000 18 O 3.770515 1.716576 0.000000 19 O 4.942726 1.451738 2.625796 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153007 2.001296 0.702555 2 6 0 0.251868 1.423357 -0.631121 3 6 0 -0.398384 -0.347364 1.220236 4 6 0 -0.527174 1.080158 1.626584 5 6 0 1.286715 0.318835 -0.489670 6 6 0 0.955898 -0.596221 0.630632 7 1 0 -0.671497 -1.067022 2.010182 8 1 0 0.530251 2.179391 -1.393632 9 6 0 1.832311 -1.475906 1.113215 10 6 0 2.290228 0.106076 -1.310288 11 1 0 -0.889297 1.304376 2.624708 12 1 0 -0.149510 3.073757 0.833027 13 1 0 2.838757 -1.579067 0.713208 14 1 0 2.744997 -0.868244 -1.393288 15 1 0 1.652526 -2.090139 1.983125 16 1 0 2.792902 0.857257 -1.875383 17 16 0 -1.552583 -0.533598 -0.266143 18 8 0 -0.911330 0.772736 -1.176593 19 8 0 -1.243485 -1.814503 -0.875473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3344481 1.1303359 1.0103258 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 353.8041287918 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: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999171 0.012045 -0.029079 0.025813 Ang= 4.67 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) = -0.222891142382E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9994 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 -0.005151411 0.018068525 0.000352073 2 6 0.000944660 -0.007415047 -0.006779405 3 6 -0.001231156 -0.000101502 0.008117854 4 6 0.002903642 -0.016455996 -0.003214868 5 6 -0.026054581 0.010381538 0.013473458 6 6 0.002323014 0.001120669 0.000055708 7 1 -0.000122823 0.000596174 0.000392514 8 1 -0.000842558 -0.000822888 0.001760916 9 6 -0.002409286 0.003830475 -0.008761879 10 6 0.019565387 -0.005401068 -0.016120471 11 1 0.001389882 -0.001401878 0.000110377 12 1 -0.000089869 0.001586837 0.000795238 13 1 -0.000333425 0.002961202 0.003537274 14 1 0.003471998 0.002432903 -0.007315024 15 1 0.002052148 0.000603665 0.001834646 16 1 0.006023897 -0.009718869 0.008502403 17 16 -0.003569260 -0.005372799 -0.004300620 18 8 -0.001530251 0.003857083 0.006469931 19 8 0.002659992 0.001250975 0.001089875 ------------------------------------------------------------------- Cartesian Forces: Max 0.026054581 RMS 0.007255731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034713333 RMS 0.004848349 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.61D-02 DEPred=-1.71D-02 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 7.45D-01 DXNew= 3.9345D+00 2.2352D+00 Trust test= 9.46D-01 RLast= 7.45D-01 DXMaxT set to 2.34D+00 ITU= 1 1 0 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00262 0.00271 0.00421 0.00434 Eigenvalues --- 0.00443 0.00574 0.00810 0.01227 0.01674 Eigenvalues --- 0.03232 0.04584 0.04865 0.06692 0.07425 Eigenvalues --- 0.08002 0.08976 0.10377 0.11828 0.12601 Eigenvalues --- 0.12990 0.14601 0.15385 0.15994 0.16014 Eigenvalues --- 0.16038 0.16078 0.18000 0.19194 0.20723 Eigenvalues --- 0.21845 0.25012 0.25750 0.27566 0.28194 Eigenvalues --- 0.29019 0.29767 0.30718 0.31412 0.32824 Eigenvalues --- 0.35572 0.37061 0.37096 0.37218 0.37225 Eigenvalues --- 0.37229 0.41559 0.48245 0.53694 0.63623 Eigenvalues --- 0.74766 RFO step: Lambda=-1.54973364D-02 EMin= 2.20015208D-03 Quartic linear search produced a step of 0.29700. Iteration 1 RMS(Cart)= 0.06852453 RMS(Int)= 0.02764667 Iteration 2 RMS(Cart)= 0.02972265 RMS(Int)= 0.00263100 Iteration 3 RMS(Cart)= 0.00253611 RMS(Int)= 0.00087826 Iteration 4 RMS(Cart)= 0.00001236 RMS(Int)= 0.00087820 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85131 0.00215 -0.00210 -0.00360 -0.00579 2.84552 R2 2.56497 -0.01664 0.01260 -0.06068 -0.04792 2.51704 R3 2.04161 -0.00137 0.00126 -0.00582 -0.00455 2.03706 R4 2.87268 0.00364 -0.01204 0.00849 -0.00330 2.86939 R5 2.09624 0.00046 -0.00364 -0.00020 -0.00384 2.09240 R6 2.72139 0.00378 0.00482 0.02097 0.02584 2.74722 R7 2.81533 0.00101 -0.00089 0.00136 0.00067 2.81600 R8 2.83058 0.00545 -0.00390 0.02074 0.01667 2.84726 R9 2.08429 0.00062 -0.00055 0.01089 0.01034 2.09462 R10 3.57362 -0.00127 0.00323 -0.03310 -0.03011 3.54351 R11 2.05073 -0.00178 0.00234 -0.00747 -0.00514 2.04559 R12 2.80409 0.00696 -0.03038 0.02085 -0.00928 2.79481 R13 2.48247 0.03471 -0.01609 0.08095 0.06486 2.54733 R14 2.51755 0.00700 -0.00843 0.05115 0.04272 2.56026 R15 2.05588 -0.00306 -0.00307 -0.00603 -0.00910 2.04679 R16 2.04086 -0.00042 -0.00286 -0.00307 -0.00593 2.03493 R17 2.03793 0.00538 0.00782 0.01372 0.02155 2.05948 R18 2.01439 0.00773 0.00610 0.01456 0.02066 2.03505 R19 3.24386 -0.00454 -0.00250 -0.03109 -0.03388 3.20998 R20 2.74339 0.00306 -0.00264 0.01415 0.01152 2.75490 A1 1.99958 0.00339 -0.00474 0.01179 0.00670 2.00628 A2 2.07842 -0.00071 0.00123 0.00675 0.00815 2.08657 A3 2.20477 -0.00271 0.00352 -0.01881 -0.01514 2.18963 A4 1.95921 -0.00205 -0.00090 -0.01442 -0.01543 1.94378 A5 1.99750 0.00119 -0.00018 -0.00315 -0.00314 1.99436 A6 1.86618 -0.00241 0.00346 -0.00182 0.00166 1.86784 A7 1.96961 0.00036 -0.00282 0.00657 0.00357 1.97319 A8 1.83055 0.00388 0.00492 0.01980 0.02486 1.85541 A9 1.82374 -0.00077 -0.00363 -0.00422 -0.00812 1.81562 A10 1.92273 -0.00079 -0.00368 -0.01317 -0.01777 1.90497 A11 1.99155 0.00131 -0.00083 -0.00409 -0.00503 1.98652 A12 1.82966 -0.00184 0.00453 0.00698 0.01185 1.84151 A13 1.97947 -0.00173 -0.00002 -0.00997 -0.01002 1.96945 A14 1.79885 0.00372 0.00355 0.02957 0.03350 1.83235 A15 1.92575 -0.00045 -0.00274 -0.00445 -0.00732 1.91843 A16 2.02724 0.00158 -0.00661 -0.00162 -0.00831 2.01893 A17 2.18697 -0.00166 0.00445 -0.00970 -0.00524 2.18173 A18 2.06882 0.00009 0.00211 0.01154 0.01367 2.08249 A19 1.94609 -0.00114 0.00535 -0.00455 0.00032 1.94641 A20 2.18900 -0.00777 -0.00049 -0.04399 -0.04573 2.14328 A21 2.14368 0.00892 -0.00028 0.05004 0.04873 2.19241 A22 1.97828 -0.00380 0.00103 -0.02177 -0.02071 1.95757 A23 2.16749 -0.00468 0.00197 -0.01089 -0.00923 2.15825 A24 2.13414 0.00855 -0.00386 0.03318 0.02911 2.16325 A25 2.13887 0.00220 0.00185 0.01339 0.01315 2.15202 A26 2.16255 -0.00057 -0.00006 -0.00800 -0.01015 2.15239 A27 1.97821 -0.00125 -0.00145 0.00374 0.00019 1.97840 A28 2.11360 0.00391 0.00754 0.02693 0.03030 2.14390 A29 2.18616 -0.00156 -0.00360 -0.01369 -0.02146 2.16470 A30 1.97905 -0.00194 -0.00286 0.00058 -0.00646 1.97259 A31 1.68498 0.00174 -0.00071 0.00676 0.00571 1.69069 A32 1.86173 0.00079 -0.00181 0.00647 0.00467 1.86639 A33 1.94906 0.00044 0.00259 -0.00397 -0.00132 1.94774 A34 2.03159 -0.00172 -0.00603 -0.00836 -0.01413 2.01745 D1 -0.89542 -0.00211 -0.00272 -0.01814 -0.02103 -0.91645 D2 3.11339 -0.00179 0.00238 -0.01106 -0.00899 3.10440 D3 1.10287 0.00006 0.00470 -0.00297 0.00162 1.10449 D4 2.27513 -0.00092 -0.00329 -0.00818 -0.01157 2.26356 D5 0.00076 -0.00060 0.00181 -0.00111 0.00047 0.00123 D6 -2.00977 0.00125 0.00413 0.00699 0.01108 -1.99868 D7 0.06665 0.00009 0.00331 -0.00780 -0.00470 0.06195 D8 -3.09418 0.00124 -0.00088 0.00580 0.00464 -3.08954 D9 -3.10636 -0.00116 0.00386 -0.01804 -0.01432 -3.12068 D10 0.01600 0.00000 -0.00032 -0.00444 -0.00498 0.01102 D11 0.75047 -0.00078 -0.00139 0.00930 0.00783 0.75830 D12 -2.48996 -0.00005 0.03127 0.02925 0.05925 -2.43070 D13 3.03903 -0.00065 -0.00511 -0.00239 -0.00732 3.03171 D14 -0.20139 0.00008 0.02755 0.01756 0.04410 -0.15729 D15 -1.26948 0.00083 -0.00787 0.00702 -0.00079 -1.27027 D16 1.77327 0.00156 0.02479 0.02697 0.05063 1.82391 D17 -1.07587 0.00191 -0.01250 0.01126 -0.00146 -1.07733 D18 1.00756 0.00035 -0.00956 0.00370 -0.00589 1.00168 D19 3.08324 0.00213 -0.01214 0.01797 0.00553 3.08877 D20 0.84954 0.00315 0.00102 0.03622 0.03711 0.88665 D21 -2.27418 0.00210 0.00490 0.02382 0.02854 -2.24564 D22 3.09947 0.00117 -0.00297 0.00761 0.00452 3.10400 D23 -0.02425 0.00012 0.00090 -0.00480 -0.00405 -0.02830 D24 -1.07497 0.00012 -0.00376 0.00448 0.00057 -1.07439 D25 2.08450 -0.00093 0.00011 -0.00792 -0.00800 2.07650 D26 -0.94860 -0.00055 -0.01431 -0.02330 -0.03750 -0.98610 D27 2.10757 0.00071 -0.03131 -0.01477 -0.04620 2.06137 D28 3.07811 -0.00023 -0.00994 0.00190 -0.00803 3.07008 D29 -0.14890 0.00103 -0.02694 0.01042 -0.01673 -0.16563 D30 0.99602 -0.00114 -0.00885 -0.00620 -0.01505 0.98096 D31 -2.23100 0.00012 -0.02585 0.00232 -0.02375 -2.25475 D32 0.92055 -0.00168 0.00087 -0.00380 -0.00293 0.91762 D33 2.92740 -0.00033 0.00291 -0.00376 -0.00087 2.92654 D34 -1.09201 -0.00161 0.00183 -0.00384 -0.00195 -1.09397 D35 0.91484 -0.00026 0.00387 -0.00381 0.00011 0.91495 D36 3.07224 -0.00150 0.00116 -0.00692 -0.00583 3.06640 D37 -1.20410 -0.00014 0.00320 -0.00688 -0.00377 -1.20787 D38 0.14834 -0.00036 0.01129 0.00240 0.01387 0.16221 D39 -2.90968 -0.00087 0.02781 -0.00356 0.02473 -2.88495 D40 -2.89742 0.00002 -0.02033 -0.01083 -0.03294 -2.93036 D41 0.32775 -0.00049 -0.00380 -0.01679 -0.02208 0.30567 D42 -2.72102 -0.00509 -0.10958 -0.12309 -0.23281 -2.95383 D43 0.52776 -0.00999 -0.12057 -0.29199 -0.41247 0.11529 D44 0.31111 -0.00496 -0.07279 -0.10472 -0.17760 0.13351 D45 -2.72330 -0.00986 -0.08378 -0.27362 -0.35726 -3.08056 D46 -3.05372 -0.00303 -0.00234 -0.05356 -0.05568 -3.10940 D47 -0.00876 0.00203 0.00183 0.07040 0.07240 0.06364 D48 -0.00491 -0.00232 -0.02071 -0.04713 -0.06801 -0.07292 D49 3.04005 0.00275 -0.01654 0.07683 0.06007 3.10012 D50 0.09502 0.00064 0.00732 -0.00226 0.00490 0.09992 D51 -1.84004 -0.00118 0.00894 -0.01153 -0.00260 -1.84264 Item Value Threshold Converged? Maximum Force 0.034713 0.000450 NO RMS Force 0.004848 0.000300 NO Maximum Displacement 0.526340 0.001800 NO RMS Displacement 0.085559 0.001200 NO Predicted change in Energy=-1.090768D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.447684 0.628119 -0.222479 2 6 0 -3.002011 0.386381 0.122467 3 6 0 -3.787347 2.876680 0.249363 4 6 0 -4.847196 1.894090 -0.113708 5 6 0 -2.085415 1.317499 -0.651131 6 6 0 -2.611381 2.699543 -0.675775 7 1 0 -4.145162 3.924788 0.294600 8 1 0 -2.691530 -0.674844 0.064133 9 6 0 -2.165421 3.663852 -1.516489 10 6 0 -0.915631 0.913119 -1.185131 11 1 0 -5.859254 2.241998 -0.276393 12 1 0 -5.075871 -0.204681 -0.494207 13 1 0 -1.337428 3.520628 -2.199897 14 1 0 -0.179395 1.607334 -1.589789 15 1 0 -2.580835 4.656723 -1.551341 16 1 0 -0.581862 -0.110646 -1.199959 17 16 0 -3.163374 2.341387 1.934679 18 8 0 -2.837206 0.725071 1.526593 19 8 0 -1.937696 3.088057 2.190554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505786 0.000000 3 C 2.390545 2.614276 0.000000 4 C 1.331962 2.394508 1.490163 0.000000 5 C 2.497859 1.518415 2.477601 2.872058 0.000000 6 C 2.805046 2.478003 1.506703 2.442037 1.478950 7 H 3.350659 3.722465 1.108426 2.187077 3.454695 8 H 2.205433 1.107249 3.721350 3.358265 2.201910 9 C 4.012339 3.758706 2.523592 3.505962 2.502122 10 C 3.671964 2.517985 3.762991 4.191355 1.347989 11 H 2.144771 3.430195 2.229807 1.082482 3.903459 12 H 1.077966 2.242885 3.421691 2.145206 3.359238 13 H 4.685134 4.241192 3.523585 4.395030 2.794984 14 H 4.587667 3.519902 4.243941 4.904020 2.144293 15 H 4.634722 4.605957 2.804775 3.851665 3.493742 16 H 4.055345 2.802315 4.615169 4.836526 2.145107 17 S 3.039420 2.670618 1.875145 2.689093 2.982743 18 O 2.379557 1.453768 2.676472 2.845567 2.378791 19 O 4.263105 3.564941 2.689630 3.898765 3.351398 6 7 8 9 10 6 C 0.000000 7 H 2.189826 0.000000 8 H 3.455484 4.829365 0.000000 9 C 1.354833 2.695831 4.647519 0.000000 10 C 2.515218 4.657212 2.690000 3.039458 0.000000 11 H 3.304169 2.468994 4.319537 4.147760 5.199147 12 H 3.813291 4.305920 2.493567 4.947860 4.362848 13 H 2.149438 3.777464 4.955947 1.083113 2.829623 14 H 2.818315 4.964758 3.775528 2.859884 1.089829 15 H 2.144319 2.527913 5.572039 1.076837 4.113586 16 H 3.505835 5.587087 2.523281 4.105446 1.076901 17 S 2.692107 2.482120 3.580395 3.828235 4.101892 18 O 2.966473 3.669706 2.029722 4.283465 3.328853 19 O 2.969956 3.027815 4.387408 3.758399 4.143697 11 12 13 14 15 11 H 0.000000 12 H 2.578249 0.000000 13 H 5.077566 5.546463 0.000000 14 H 5.864180 5.334714 2.318182 0.000000 15 H 4.266664 5.565607 1.804827 3.881645 0.000000 16 H 5.851391 4.550060 3.841472 1.807042 5.181426 17 S 3.488049 4.004946 4.671125 4.675985 4.225218 18 O 3.832049 3.155898 4.893997 4.189771 4.999729 19 O 4.709592 5.281875 4.452359 4.424382 4.108055 16 17 18 19 16 H 0.000000 17 S 4.743694 0.000000 18 O 3.635807 1.698646 0.000000 19 O 4.854438 1.457832 2.614127 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060378 1.920808 0.848436 2 6 0 0.280950 1.433346 -0.534774 3 6 0 -0.394280 -0.423348 1.177299 4 6 0 -0.443419 0.971173 1.700255 5 6 0 1.290782 0.300344 -0.488638 6 6 0 0.962014 -0.676602 0.571920 7 1 0 -0.683020 -1.191343 1.922565 8 1 0 0.561986 2.236083 -1.243740 9 6 0 1.824260 -1.616806 1.028119 10 6 0 2.313972 0.198174 -1.360255 11 1 0 -0.768744 1.144417 2.718055 12 1 0 -0.016749 2.975639 1.066238 13 1 0 2.809547 -1.774548 0.606859 14 1 0 2.935651 -0.693398 -1.439890 15 1 0 1.587094 -2.299362 1.826522 16 1 0 2.562853 0.951551 -2.088403 17 16 0 -1.585604 -0.458282 -0.270352 18 8 0 -0.935363 0.873264 -1.100755 19 8 0 -1.347432 -1.705645 -0.986337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3371814 1.1052399 1.0016529 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9958271038 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: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999189 -0.036286 -0.010044 0.014297 Ang= -4.62 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) = -0.296614235637E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000709405 -0.011532656 -0.000791733 2 6 0.006189793 -0.008064409 0.002340084 3 6 0.000180151 0.008348368 0.000273784 4 6 -0.005816241 0.011652932 0.000640418 5 6 0.017233043 -0.003120955 -0.009050746 6 6 0.008753157 0.017378290 -0.020035110 7 1 0.000688203 -0.001142351 0.000192987 8 1 -0.000315729 -0.001636626 0.001883639 9 6 -0.006048155 -0.015681567 0.016820406 10 6 -0.011924299 0.009540767 0.008823966 11 1 -0.000385332 0.001442917 -0.000205801 12 1 -0.000046317 -0.002169045 -0.000269700 13 1 -0.001918455 -0.000409721 0.001693506 14 1 -0.004803416 -0.002551065 -0.001837798 15 1 -0.000414942 0.000239133 0.000147260 16 1 -0.000185976 -0.001054026 0.001275122 17 16 0.000902274 0.001246439 0.001644940 18 8 -0.001729741 -0.001710613 -0.003242204 19 8 -0.001067425 -0.000775811 -0.000303023 ------------------------------------------------------------------- Cartesian Forces: Max 0.020035110 RMS 0.006765722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025621550 RMS 0.003816277 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -7.37D-03 DEPred=-1.09D-02 R= 6.76D-01 TightC=F SS= 1.41D+00 RLast= 6.65D-01 DXNew= 3.9345D+00 1.9960D+00 Trust test= 6.76D-01 RLast= 6.65D-01 DXMaxT set to 2.34D+00 ITU= 1 1 1 0 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00201 0.00250 0.00257 0.00417 0.00431 Eigenvalues --- 0.00443 0.00613 0.00831 0.01252 0.01806 Eigenvalues --- 0.03239 0.04670 0.05036 0.06790 0.07522 Eigenvalues --- 0.07897 0.08957 0.10337 0.11736 0.12457 Eigenvalues --- 0.12987 0.14711 0.15477 0.15990 0.16037 Eigenvalues --- 0.16054 0.16079 0.18065 0.20087 0.20848 Eigenvalues --- 0.21957 0.25077 0.25805 0.27530 0.28111 Eigenvalues --- 0.29185 0.29772 0.30693 0.31429 0.32807 Eigenvalues --- 0.35516 0.37094 0.37128 0.37212 0.37226 Eigenvalues --- 0.37250 0.42103 0.50437 0.59638 0.65248 Eigenvalues --- 0.77480 RFO step: Lambda=-5.81401376D-03 EMin= 2.01183577D-03 Quartic linear search produced a step of -0.08681. Iteration 1 RMS(Cart)= 0.05043855 RMS(Int)= 0.01974450 Iteration 2 RMS(Cart)= 0.02200947 RMS(Int)= 0.00263709 Iteration 3 RMS(Cart)= 0.00137723 RMS(Int)= 0.00222466 Iteration 4 RMS(Cart)= 0.00000526 RMS(Int)= 0.00222466 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00222466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84552 0.00390 0.00050 0.01608 0.01642 2.86195 R2 2.51704 0.01542 0.00416 0.02077 0.02485 2.54190 R3 2.03706 0.00177 0.00040 0.00187 0.00226 2.03932 R4 2.86939 0.00485 0.00029 0.03732 0.03770 2.90709 R5 2.09240 0.00138 0.00033 0.00803 0.00837 2.10076 R6 2.74722 -0.00239 -0.00224 -0.00547 -0.00761 2.73961 R7 2.81600 0.00243 -0.00006 0.01004 0.01006 2.82606 R8 2.84726 0.00144 -0.00145 0.01122 0.00971 2.85697 R9 2.09462 -0.00129 -0.00090 -0.00130 -0.00220 2.09242 R10 3.54351 0.00163 0.00261 0.00748 0.00998 3.55349 R11 2.04559 0.00085 0.00045 -0.00083 -0.00039 2.04521 R12 2.79481 0.00385 0.00081 0.05591 0.05684 2.85165 R13 2.54733 -0.01973 -0.00563 -0.00930 -0.01493 2.53240 R14 2.56026 -0.02562 -0.00371 -0.06010 -0.06381 2.49645 R15 2.04679 -0.00248 0.00079 -0.00310 -0.00231 2.04447 R16 2.03493 0.00038 0.00052 0.00270 0.00322 2.03814 R17 2.05948 -0.00419 -0.00187 -0.01171 -0.01358 2.04590 R18 2.03505 0.00093 -0.00179 0.00141 -0.00038 2.03467 R19 3.20998 0.00348 0.00294 0.00050 0.00346 3.21343 R20 2.75490 -0.00135 -0.00100 -0.00408 -0.00508 2.74982 A1 2.00628 -0.00094 -0.00058 0.00767 0.00696 2.01324 A2 2.08657 -0.00085 -0.00071 -0.00693 -0.00756 2.07900 A3 2.18963 0.00178 0.00131 -0.00085 0.00052 2.19015 A4 1.94378 -0.00167 0.00134 -0.01020 -0.00871 1.93507 A5 1.99436 -0.00014 0.00027 0.00462 0.00483 1.99919 A6 1.86784 -0.00070 -0.00014 -0.01692 -0.01708 1.85076 A7 1.97319 0.00265 -0.00031 0.02061 0.02023 1.99341 A8 1.85541 -0.00048 -0.00216 0.00787 0.00543 1.86083 A9 1.81562 0.00024 0.00071 -0.00794 -0.00732 1.80830 A10 1.90497 0.00046 0.00154 -0.00854 -0.00708 1.89789 A11 1.98652 0.00001 0.00044 0.01207 0.01245 1.99897 A12 1.84151 -0.00130 -0.00103 -0.00662 -0.00764 1.83387 A13 1.96945 0.00015 0.00087 0.00235 0.00329 1.97274 A14 1.83235 -0.00056 -0.00291 0.00801 0.00518 1.83753 A15 1.91843 0.00111 0.00064 -0.00822 -0.00755 1.91088 A16 2.01893 -0.00086 0.00072 0.00444 0.00524 2.02417 A17 2.18173 0.00166 0.00046 0.00044 0.00082 2.18255 A18 2.08249 -0.00080 -0.00119 -0.00477 -0.00603 2.07646 A19 1.94641 0.00233 -0.00003 -0.00184 -0.00190 1.94451 A20 2.14328 -0.00147 0.00397 -0.02651 -0.02309 2.12019 A21 2.19241 -0.00089 -0.00423 0.03086 0.02607 2.21849 A22 1.95757 0.00048 0.00180 -0.00323 -0.00148 1.95609 A23 2.15825 -0.00296 0.00080 -0.01791 -0.01751 2.14075 A24 2.16325 0.00261 -0.00253 0.02456 0.02174 2.18499 A25 2.15202 -0.00078 -0.00114 -0.00252 -0.00519 2.14683 A26 2.15239 0.00007 0.00088 0.00121 0.00056 2.15295 A27 1.97840 0.00072 -0.00002 0.00382 0.00227 1.98067 A28 2.14390 0.00010 -0.00263 0.01279 -0.00266 2.14124 A29 2.16470 -0.00105 0.00186 0.00312 -0.00782 2.15688 A30 1.97259 0.00109 0.00056 0.00114 -0.01146 1.96114 A31 1.69069 0.00193 -0.00050 0.00945 0.00880 1.69949 A32 1.86639 -0.00039 -0.00041 -0.00238 -0.00276 1.86363 A33 1.94774 -0.00128 0.00011 0.00720 0.00731 1.95505 A34 2.01745 0.00139 0.00123 0.00999 0.01137 2.02883 D1 -0.91645 0.00140 0.00183 0.00875 0.01045 -0.90601 D2 3.10440 -0.00069 0.00078 -0.01505 -0.01444 3.08997 D3 1.10449 -0.00046 -0.00014 0.00292 0.00269 1.10718 D4 2.26356 0.00146 0.00100 0.01169 0.01260 2.27616 D5 0.00123 -0.00063 -0.00004 -0.01211 -0.01228 -0.01105 D6 -1.99868 -0.00040 -0.00096 0.00586 0.00484 -1.99384 D7 0.06195 0.00015 0.00041 -0.01209 -0.01178 0.05016 D8 -3.08954 0.00043 -0.00040 0.00136 0.00092 -3.08863 D9 -3.12068 0.00002 0.00124 -0.01536 -0.01428 -3.13496 D10 0.01102 0.00029 0.00043 -0.00191 -0.00158 0.00943 D11 0.75830 0.00053 -0.00068 -0.00690 -0.00747 0.75084 D12 -2.43070 -0.00013 -0.00514 0.04905 0.04324 -2.38746 D13 3.03171 0.00116 0.00064 0.00847 0.00934 3.04104 D14 -0.15729 0.00050 -0.00383 0.06442 0.06004 -0.09725 D15 -1.27027 0.00250 0.00007 0.01401 0.01420 -1.25607 D16 1.82391 0.00184 -0.00440 0.06995 0.06491 1.88882 D17 -1.07733 -0.00047 0.00013 -0.00283 -0.00283 -1.08015 D18 1.00168 -0.00301 0.00051 -0.01919 -0.01871 0.98297 D19 3.08877 -0.00010 -0.00048 0.00400 0.00325 3.09202 D20 0.88665 0.00017 -0.00322 0.02149 0.01830 0.90495 D21 -2.24564 -0.00010 -0.00248 0.00883 0.00638 -2.23927 D22 3.10400 0.00075 -0.00039 0.02694 0.02649 3.13048 D23 -0.02830 0.00048 0.00035 0.01428 0.01457 -0.01373 D24 -1.07439 0.00124 -0.00005 0.01932 0.01915 -1.05524 D25 2.07650 0.00097 0.00069 0.00665 0.00723 2.08373 D26 -0.98610 -0.00058 0.00326 -0.01045 -0.00715 -0.99326 D27 2.06137 0.00106 0.00401 0.03002 0.03347 2.09485 D28 3.07008 -0.00107 0.00070 -0.02143 -0.02051 3.04957 D29 -0.16563 0.00056 0.00145 0.01904 0.02011 -0.14551 D30 0.98096 -0.00214 0.00131 -0.01783 -0.01645 0.96451 D31 -2.25475 -0.00051 0.00206 0.02264 0.02417 -2.23057 D32 0.91762 0.00097 0.00025 -0.01280 -0.01253 0.90509 D33 2.92654 0.00024 0.00008 -0.00197 -0.00193 2.92461 D34 -1.09397 0.00125 0.00017 -0.00387 -0.00356 -1.09753 D35 0.91495 0.00052 -0.00001 0.00697 0.00704 0.92199 D36 3.06640 0.00081 0.00051 -0.00698 -0.00646 3.05995 D37 -1.20787 0.00008 0.00033 0.00386 0.00415 -1.20372 D38 0.16221 -0.00035 -0.00120 0.00563 0.00454 0.16675 D39 -2.88495 -0.00163 -0.00215 -0.03228 -0.03479 -2.91974 D40 -2.93036 0.00035 0.00286 -0.05030 -0.04801 -2.97837 D41 0.30567 -0.00093 0.00192 -0.08821 -0.08734 0.21833 D42 -2.95383 -0.00301 0.02021 -0.38677 -0.36537 2.96399 D43 0.11529 -0.00045 0.03581 -0.07618 -0.04166 0.07363 D44 0.13351 -0.00368 0.01542 -0.32397 -0.30726 -0.17375 D45 -3.08056 -0.00113 0.03102 -0.01338 0.01645 -3.06411 D46 -3.10940 -0.00070 0.00483 0.08620 0.09097 -3.01843 D47 0.06364 -0.00091 -0.00629 -0.01898 -0.02524 0.03840 D48 -0.07292 0.00096 0.00590 0.12955 0.13542 0.06250 D49 3.10012 0.00075 -0.00522 0.02436 0.01921 3.11934 D50 0.09992 0.00009 -0.00043 0.01208 0.01174 0.11166 D51 -1.84264 -0.00003 0.00023 0.00823 0.00848 -1.83416 Item Value Threshold Converged? Maximum Force 0.025622 0.000450 NO RMS Force 0.003816 0.000300 NO Maximum Displacement 0.483933 0.001800 NO RMS Displacement 0.068836 0.001200 NO Predicted change in Energy=-3.922577D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.419150 0.619144 -0.233425 2 6 0 -2.972928 0.377861 0.145872 3 6 0 -3.788837 2.896970 0.237956 4 6 0 -4.830900 1.896974 -0.150102 5 6 0 -2.038541 1.325774 -0.625455 6 6 0 -2.592129 2.728871 -0.670503 7 1 0 -4.150871 3.942150 0.288527 8 1 0 -2.661061 -0.688908 0.122046 9 6 0 -2.147078 3.698249 -1.449895 10 6 0 -0.892772 0.890848 -1.167569 11 1 0 -5.840619 2.238165 -0.338206 12 1 0 -5.038196 -0.222069 -0.504963 13 1 0 -1.363459 3.553277 -2.181609 14 1 0 -0.301430 1.492786 -1.845875 15 1 0 -2.578486 4.686498 -1.472234 16 1 0 -0.584295 -0.140689 -1.160135 17 16 0 -3.199744 2.354201 1.939242 18 8 0 -2.861254 0.734680 1.546571 19 8 0 -1.989952 3.110313 2.225846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514477 0.000000 3 C 2.409977 2.649547 0.000000 4 C 1.345113 2.418133 1.495486 0.000000 5 C 2.514023 1.538364 2.505528 2.889550 0.000000 6 C 2.824887 2.517682 1.511841 2.444374 1.509030 7 H 3.374430 3.756602 1.107261 2.199450 3.484642 8 H 2.219963 1.111677 3.760829 3.386599 2.237238 9 C 4.015345 3.775378 2.487220 3.483814 2.513985 10 C 3.658112 2.513032 3.793048 4.190033 1.340087 11 H 2.157031 3.452349 2.230650 1.082278 3.920557 12 H 1.079162 2.246961 3.441109 2.158527 3.377612 13 H 4.662811 4.253332 3.488194 4.346667 2.799843 14 H 4.507645 3.513832 4.298383 4.853362 2.129524 15 H 4.633148 4.619330 2.755379 3.821368 3.507569 16 H 4.017741 2.771302 4.631535 4.817249 2.133360 17 S 3.036093 2.678347 1.880426 2.689811 2.997287 18 O 2.368285 1.449741 2.692282 2.847654 2.396653 19 O 4.260861 3.571950 2.689462 3.897218 3.364054 6 7 8 9 10 6 C 0.000000 7 H 2.195783 0.000000 8 H 3.509146 4.867644 0.000000 9 C 1.321067 2.663979 4.688532 0.000000 10 C 2.552100 4.695303 2.699182 3.087797 0.000000 11 H 3.302105 2.480244 4.346168 4.124311 5.194640 12 H 3.836495 4.331015 2.502369 4.961890 4.343059 13 H 2.114881 3.744658 4.998674 1.081888 2.887620 14 H 2.855996 5.037188 3.768337 2.902979 1.082642 15 H 2.115482 2.475223 5.607454 1.078539 4.164301 16 H 3.536313 5.611476 2.501498 4.154960 1.076699 17 S 2.705613 2.480138 3.585094 3.794841 4.137124 18 O 2.994101 3.678811 2.023846 4.274529 3.356467 19 O 2.982776 3.019061 4.394365 3.725779 4.200606 11 12 13 14 15 11 H 0.000000 12 H 2.593152 0.000000 13 H 5.017232 5.528840 0.000000 14 H 5.788892 5.213034 2.342274 0.000000 15 H 4.233423 5.574927 1.806569 3.940100 0.000000 16 H 5.827817 4.502566 3.910996 1.794015 5.232201 17 S 3.489191 3.998901 4.668099 4.844520 4.178964 18 O 3.832684 3.140579 4.907872 4.316957 4.980965 19 O 4.707722 5.277677 4.473742 4.695361 4.062822 16 17 18 19 16 H 0.000000 17 S 4.761427 0.000000 18 O 3.643771 1.700475 0.000000 19 O 4.899974 1.455144 2.619964 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025163 1.845042 0.990649 2 6 0 0.345043 1.464826 -0.440000 3 6 0 -0.414019 -0.519682 1.142926 4 6 0 -0.391608 0.835254 1.775480 5 6 0 1.316651 0.273018 -0.486210 6 6 0 0.936791 -0.786722 0.518693 7 1 0 -0.750179 -1.334444 1.813140 8 1 0 0.638361 2.317687 -1.089936 9 6 0 1.700615 -1.802359 0.879625 10 6 0 2.352851 0.247480 -1.335604 11 1 0 -0.705512 0.937905 2.806137 12 1 0 0.106749 2.878607 1.290108 13 1 0 2.711666 -1.936738 0.518794 14 1 0 3.137088 -0.496745 -1.278894 15 1 0 1.406695 -2.532795 1.616728 16 1 0 2.612300 1.067510 -1.983307 17 16 0 -1.606270 -0.364692 -0.302936 18 8 0 -0.901548 1.006249 -1.020920 19 8 0 -1.434173 -1.557130 -1.118974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3332236 1.0989080 0.9946803 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3650444414 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: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998841 -0.042843 0.002317 0.021799 Ang= -5.52 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) = -0.284871952230E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9992 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 0.001819381 0.003488015 -0.000676384 2 6 0.005967396 0.004880447 0.002243517 3 6 0.000675190 -0.001894901 0.000682909 4 6 0.002803074 -0.001606368 0.001428839 5 6 -0.005084230 0.003384270 -0.000984268 6 6 0.000091119 -0.026803769 0.011315024 7 1 0.000120378 -0.001709668 -0.000483947 8 1 -0.000426105 0.002324756 -0.000082089 9 6 0.003190158 0.008078621 -0.014275753 10 6 -0.020361459 0.004507927 -0.011992517 11 1 0.000096410 0.000470380 -0.000356714 12 1 0.000340093 -0.000475131 -0.000127667 13 1 0.002756601 0.002215709 0.002302133 14 1 0.004653390 0.002787503 0.006723347 15 1 0.001309491 0.002039168 0.000218513 16 1 0.003047307 -0.000998466 0.005314069 17 16 -0.001063928 -0.000372848 -0.000416329 18 8 -0.000596952 -0.000263241 -0.000780930 19 8 0.000662686 -0.000052403 -0.000051754 ------------------------------------------------------------------- Cartesian Forces: Max 0.026803769 RMS 0.005907759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018429855 RMS 0.003392424 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 DE= 1.17D-03 DEPred=-3.92D-03 R=-2.99D-01 Trust test=-2.99D-01 RLast= 5.47D-01 DXMaxT set to 1.17D+00 ITU= -1 1 1 1 0 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57875. Iteration 1 RMS(Cart)= 0.03928951 RMS(Int)= 0.00314702 Iteration 2 RMS(Cart)= 0.00311077 RMS(Int)= 0.00055364 Iteration 3 RMS(Cart)= 0.00002067 RMS(Int)= 0.00055333 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00055333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86195 -0.00288 -0.00950 0.00000 -0.00946 2.85248 R2 2.54190 -0.00380 -0.01438 0.00000 -0.01437 2.52753 R3 2.03932 0.00021 -0.00131 0.00000 -0.00131 2.03801 R4 2.90709 -0.00738 -0.02182 0.00000 -0.02184 2.88524 R5 2.10076 -0.00235 -0.00484 0.00000 -0.00484 2.09592 R6 2.73961 -0.00161 0.00440 0.00000 0.00438 2.74399 R7 2.82606 -0.00335 -0.00582 0.00000 -0.00585 2.82021 R8 2.85697 -0.00110 -0.00562 0.00000 -0.00560 2.85136 R9 2.09242 -0.00168 0.00127 0.00000 0.00127 2.09369 R10 3.55349 -0.00081 -0.00578 0.00000 -0.00574 3.54775 R11 2.04521 0.00012 0.00022 0.00000 0.00022 2.04543 R12 2.85165 -0.01646 -0.03290 0.00000 -0.03293 2.81872 R13 2.53240 -0.01289 0.00864 0.00000 0.00864 2.54104 R14 2.49645 0.01843 0.03693 0.00000 0.03693 2.53338 R15 2.04447 0.00014 0.00134 0.00000 0.00134 2.04581 R16 2.03814 0.00134 -0.00186 0.00000 -0.00186 2.03628 R17 2.04590 -0.00012 0.00786 0.00000 0.00786 2.05376 R18 2.03467 0.00187 0.00022 0.00000 0.00022 2.03489 R19 3.21343 -0.00201 -0.00200 0.00000 -0.00200 3.21143 R20 2.74982 0.00051 0.00294 0.00000 0.00294 2.75276 A1 2.01324 -0.00041 -0.00403 0.00000 -0.00399 2.00925 A2 2.07900 -0.00035 0.00438 0.00000 0.00436 2.08336 A3 2.19015 0.00077 -0.00030 0.00000 -0.00032 2.18983 A4 1.93507 -0.00267 0.00504 0.00000 0.00501 1.94008 A5 1.99919 0.00030 -0.00279 0.00000 -0.00278 1.99640 A6 1.85076 0.00140 0.00988 0.00000 0.00989 1.86065 A7 1.99341 0.00090 -0.01171 0.00000 -0.01169 1.98173 A8 1.86083 0.00147 -0.00314 0.00000 -0.00307 1.85776 A9 1.80830 -0.00103 0.00423 0.00000 0.00426 1.81256 A10 1.89789 -0.00135 0.00410 0.00000 0.00414 1.90202 A11 1.99897 -0.00019 -0.00720 0.00000 -0.00719 1.99178 A12 1.83387 0.00111 0.00442 0.00000 0.00441 1.83828 A13 1.97274 0.00084 -0.00190 0.00000 -0.00192 1.97082 A14 1.83753 0.00041 -0.00300 0.00000 -0.00303 1.83450 A15 1.91088 -0.00074 0.00437 0.00000 0.00436 1.91524 A16 2.02417 -0.00086 -0.00304 0.00000 -0.00305 2.02112 A17 2.18255 0.00084 -0.00047 0.00000 -0.00046 2.18209 A18 2.07646 0.00002 0.00349 0.00000 0.00351 2.07996 A19 1.94451 0.00423 0.00110 0.00000 0.00112 1.94563 A20 2.12019 0.00198 0.01336 0.00000 0.01352 2.13370 A21 2.21849 -0.00620 -0.01509 0.00000 -0.01496 2.20353 A22 1.95609 -0.00043 0.00086 0.00000 0.00087 1.95695 A23 2.14075 0.00266 0.01013 0.00000 0.01024 2.15098 A24 2.18499 -0.00221 -0.01258 0.00000 -0.01251 2.17247 A25 2.14683 0.00106 0.00300 0.00000 0.00342 2.15025 A26 2.15295 0.00094 -0.00032 0.00000 0.00010 2.15305 A27 1.98067 -0.00168 -0.00131 0.00000 -0.00089 1.97977 A28 2.14124 0.00167 0.00154 0.00000 0.00476 2.14601 A29 2.15688 0.00003 0.00453 0.00000 0.00775 2.16463 A30 1.96114 0.00066 0.00663 0.00000 0.00986 1.97100 A31 1.69949 -0.00126 -0.00509 0.00000 -0.00505 1.69444 A32 1.86363 0.00015 0.00160 0.00000 0.00159 1.86522 A33 1.95505 -0.00081 -0.00423 0.00000 -0.00423 1.95082 A34 2.02883 -0.00107 -0.00658 0.00000 -0.00663 2.02220 D1 -0.90601 -0.00019 -0.00605 0.00000 -0.00601 -0.91202 D2 3.08997 0.00076 0.00835 0.00000 0.00840 3.09837 D3 1.10718 0.00099 -0.00155 0.00000 -0.00153 1.10565 D4 2.27616 -0.00062 -0.00729 0.00000 -0.00727 2.26889 D5 -0.01105 0.00034 0.00711 0.00000 0.00715 -0.00391 D6 -1.99384 0.00056 -0.00280 0.00000 -0.00279 -1.99663 D7 0.05016 0.00021 0.00682 0.00000 0.00685 0.05701 D8 -3.08863 -0.00056 -0.00053 0.00000 -0.00052 -3.08914 D9 -3.13496 0.00064 0.00827 0.00000 0.00831 -3.12665 D10 0.00943 -0.00013 0.00092 0.00000 0.00094 0.01038 D11 0.75084 0.00163 0.00432 0.00000 0.00430 0.75513 D12 -2.38746 0.00021 -0.02503 0.00000 -0.02484 -2.41230 D13 3.04104 0.00038 -0.00540 0.00000 -0.00546 3.03558 D14 -0.09725 -0.00104 -0.03475 0.00000 -0.03460 -0.13185 D15 -1.25607 0.00051 -0.00822 0.00000 -0.00825 -1.26432 D16 1.88882 -0.00091 -0.03757 0.00000 -0.03739 1.85143 D17 -1.08015 -0.00039 0.00164 0.00000 0.00167 -1.07848 D18 0.98297 -0.00206 0.01083 0.00000 0.01084 0.99380 D19 3.09202 -0.00086 -0.00188 0.00000 -0.00181 3.09021 D20 0.90495 -0.00053 -0.01059 0.00000 -0.01060 0.89435 D21 -2.23927 0.00019 -0.00369 0.00000 -0.00370 -2.24296 D22 3.13048 -0.00067 -0.01533 0.00000 -0.01531 3.11517 D23 -0.01373 0.00006 -0.00843 0.00000 -0.00841 -0.02214 D24 -1.05524 -0.00094 -0.01108 0.00000 -0.01105 -1.06630 D25 2.08373 -0.00022 -0.00418 0.00000 -0.00415 2.07958 D26 -0.99326 -0.00011 0.00414 0.00000 0.00413 -0.98913 D27 2.09485 0.00024 -0.01937 0.00000 -0.01924 2.07561 D28 3.04957 0.00059 0.01187 0.00000 0.01182 3.06139 D29 -0.14551 0.00094 -0.01164 0.00000 -0.01155 -0.15706 D30 0.96451 0.00077 0.00952 0.00000 0.00951 0.97401 D31 -2.23057 0.00112 -0.01399 0.00000 -0.01386 -2.24443 D32 0.90509 0.00094 0.00725 0.00000 0.00725 0.91234 D33 2.92461 -0.00039 0.00112 0.00000 0.00112 2.92573 D34 -1.09753 0.00181 0.00206 0.00000 0.00202 -1.09550 D35 0.92199 0.00047 -0.00408 0.00000 -0.00410 0.91789 D36 3.05995 0.00097 0.00374 0.00000 0.00373 3.06368 D37 -1.20372 -0.00037 -0.00240 0.00000 -0.00239 -1.20611 D38 0.16675 -0.00119 -0.00263 0.00000 -0.00266 0.16409 D39 -2.91974 -0.00173 0.02013 0.00000 0.02021 -2.89953 D40 -2.97837 0.00035 0.02779 0.00000 0.02796 -2.95041 D41 0.21833 -0.00019 0.05055 0.00000 0.05083 0.26916 D42 2.96399 0.00820 0.21145 0.00000 0.21139 -3.10780 D43 0.07363 -0.00411 0.02411 0.00000 0.02421 0.09783 D44 -0.17375 0.00652 0.17782 0.00000 0.17773 0.00398 D45 -3.06411 -0.00579 -0.00952 0.00000 -0.00946 -3.07357 D46 -3.01843 -0.00372 -0.05265 0.00000 -0.05265 -3.07108 D47 0.03840 0.00115 0.01460 0.00000 0.01460 0.05301 D48 0.06250 -0.00324 -0.07837 0.00000 -0.07837 -0.01587 D49 3.11934 0.00163 -0.01112 0.00000 -0.01112 3.10821 D50 0.11166 -0.00040 -0.00680 0.00000 -0.00681 0.10485 D51 -1.83416 0.00028 -0.00491 0.00000 -0.00491 -1.83908 Item Value Threshold Converged? Maximum Force 0.018430 0.000450 NO RMS Force 0.003392 0.000300 NO Maximum Displacement 0.270271 0.001800 NO RMS Displacement 0.040033 0.001200 NO Predicted change in Energy=-1.315369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.436620 0.624234 -0.226548 2 6 0 -2.990709 0.382394 0.133104 3 6 0 -3.788407 2.885123 0.244603 4 6 0 -4.841089 1.895374 -0.128882 5 6 0 -2.066312 1.320119 -0.639743 6 6 0 -2.603555 2.711206 -0.673323 7 1 0 -4.147666 3.932134 0.291755 8 1 0 -2.679758 -0.681351 0.089620 9 6 0 -2.157193 3.677569 -1.488266 10 6 0 -0.906602 0.902409 -1.177053 11 1 0 -5.852130 2.240662 -0.302526 12 1 0 -5.061106 -0.212064 -0.498062 13 1 0 -1.347421 3.532449 -2.191988 14 1 0 -0.225545 1.566361 -1.702853 15 1 0 -2.578594 4.668850 -1.518377 16 1 0 -0.580950 -0.123960 -1.184136 17 16 0 -3.179448 2.347021 1.936996 18 8 0 -2.848403 0.729122 1.535959 19 8 0 -1.960194 3.097443 2.205808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509469 0.000000 3 C 2.398705 2.629147 0.000000 4 C 1.337509 2.404507 1.492392 0.000000 5 C 2.504665 1.526805 2.489361 2.879459 0.000000 6 C 2.813394 2.494710 1.508877 2.443062 1.491603 7 H 3.360705 3.736894 1.107936 2.192296 3.467325 8 H 2.211578 1.109114 3.738029 3.370253 2.216793 9 C 4.013798 3.765870 2.508319 3.496776 2.507154 10 C 3.666315 2.516034 3.775853 4.191041 1.344660 11 H 2.149949 3.439574 2.230165 1.082396 3.910695 12 H 1.078469 2.244615 3.429852 2.150813 3.366965 13 H 4.675877 4.246092 3.509191 4.375173 2.796546 14 H 4.560727 3.524010 4.269157 4.887625 2.139920 15 H 4.634652 4.612042 2.784497 3.839498 3.499775 16 H 4.042642 2.792571 4.624247 4.831154 2.141968 17 S 3.037993 2.673838 1.877387 2.689403 2.988844 18 O 2.374840 1.452058 2.683197 2.846512 2.386341 19 O 4.262137 3.567850 2.689567 3.898115 3.356681 6 7 8 9 10 6 C 0.000000 7 H 2.192332 0.000000 8 H 3.478121 4.845602 0.000000 9 C 1.340609 2.682398 4.665081 0.000000 10 C 2.530838 4.673449 2.693852 3.059795 0.000000 11 H 3.303353 2.473751 4.330807 4.138024 5.197497 12 H 3.823058 4.316545 2.497283 4.954035 4.354651 13 H 2.135102 3.764319 4.973627 1.082597 2.853336 14 H 2.832937 4.995835 3.779990 2.869584 1.086801 15 H 2.132396 2.506255 5.587534 1.077554 4.134989 16 H 3.519947 5.599251 2.517564 4.126580 1.076816 17 S 2.697786 2.481300 3.582392 3.814156 4.117042 18 O 2.978175 3.673610 2.027258 4.279842 3.340816 19 O 2.975313 3.024127 4.390366 3.744535 4.167971 11 12 13 14 15 11 H 0.000000 12 H 2.584535 0.000000 13 H 5.052840 5.539153 0.000000 14 H 5.837299 5.291216 2.315892 0.000000 15 H 4.253285 5.570209 1.805809 3.898244 0.000000 16 H 5.844143 4.533239 3.869441 1.803488 5.203204 17 S 3.488553 4.002382 4.670126 4.752208 4.206129 18 O 3.832383 3.149465 4.899916 4.250912 4.992316 19 O 4.708820 5.280095 4.461539 4.542120 4.089168 16 17 18 19 16 H 0.000000 17 S 4.753883 0.000000 18 O 3.642528 1.699417 0.000000 19 O 4.875600 1.456700 2.616593 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027171 1.889626 0.911523 2 6 0 0.306043 1.448834 -0.493172 3 6 0 -0.402283 -0.466164 1.163170 4 6 0 -0.423326 0.912429 1.734370 5 6 0 1.301669 0.291332 -0.485971 6 6 0 0.952535 -0.722857 0.550564 7 1 0 -0.710184 -1.256393 1.876091 8 1 0 0.591379 2.274421 -1.176636 9 6 0 1.774675 -1.696581 0.966712 10 6 0 2.330662 0.224538 -1.349002 11 1 0 -0.744320 1.054460 2.758270 12 1 0 0.031022 2.936206 1.165256 13 1 0 2.771643 -1.840500 0.570029 14 1 0 3.028022 -0.608642 -1.374233 15 1 0 1.514621 -2.402098 1.738554 16 1 0 2.585947 1.006491 -2.043920 17 16 0 -1.594231 -0.420843 -0.286584 18 8 0 -0.922577 0.930583 -1.067960 19 8 0 -1.382080 -1.645259 -1.046695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3354109 1.1023359 0.9987133 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7164915318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 -0.018677 0.001315 0.008569 Ang= -2.36 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999620 0.024182 -0.000966 -0.013216 Ang= 3.16 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) = -0.309397475609E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001188523 -0.005056428 -0.000670938 2 6 0.006188970 -0.002449545 0.002186868 3 6 0.000444709 0.004019817 0.000395720 4 6 -0.002110370 0.005895535 0.000856266 5 6 0.007993039 -0.000658020 -0.005685073 6 6 0.005606643 -0.000577979 -0.007258963 7 1 0.000447881 -0.001385937 -0.000092191 8 1 -0.000370536 0.000073400 0.001068117 9 6 -0.002542964 -0.006647881 0.004083995 10 6 -0.015183120 0.008394347 -0.000514620 11 1 -0.000178515 0.001030093 -0.000275614 12 1 0.000119160 -0.001450360 -0.000204190 13 1 -0.000030842 0.000722352 0.002005355 14 1 -0.001308369 -0.000887683 0.002467775 15 1 0.000315709 0.000938225 0.000181598 16 1 0.000931547 -0.000949053 0.003104635 17 16 0.000067159 0.000558441 0.000775997 18 8 -0.001239338 -0.001096859 -0.002217451 19 8 -0.000339287 -0.000472467 -0.000207286 ------------------------------------------------------------------- Cartesian Forces: Max 0.015183120 RMS 0.003563768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017477875 RMS 0.002296434 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 13 ITU= 0 -1 1 1 1 0 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00251 0.00389 0.00428 0.00443 Eigenvalues --- 0.00555 0.00826 0.01083 0.01257 0.02108 Eigenvalues --- 0.03230 0.04633 0.05003 0.06807 0.07533 Eigenvalues --- 0.07902 0.08942 0.10080 0.11802 0.12628 Eigenvalues --- 0.12993 0.14799 0.15327 0.15984 0.16010 Eigenvalues --- 0.16038 0.16085 0.17944 0.20487 0.21091 Eigenvalues --- 0.22095 0.24435 0.26030 0.27553 0.27993 Eigenvalues --- 0.29126 0.29526 0.30654 0.31411 0.32839 Eigenvalues --- 0.35463 0.36692 0.37097 0.37134 0.37226 Eigenvalues --- 0.37233 0.41597 0.46011 0.57280 0.64171 Eigenvalues --- 0.74849 RFO step: Lambda=-6.96367725D-03 EMin= 2.14428068D-03 Quartic linear search produced a step of 0.00065. Iteration 1 RMS(Cart)= 0.07853582 RMS(Int)= 0.01237285 Iteration 2 RMS(Cart)= 0.01447043 RMS(Int)= 0.00308795 Iteration 3 RMS(Cart)= 0.00046075 RMS(Int)= 0.00305042 Iteration 4 RMS(Cart)= 0.00000297 RMS(Int)= 0.00305042 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00305042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85248 0.00097 0.00000 0.01461 0.01432 2.86680 R2 2.52753 0.00712 0.00001 0.04605 0.04529 2.57282 R3 2.03801 0.00111 0.00000 0.01026 0.01026 2.04828 R4 2.88524 -0.00052 0.00001 0.03830 0.03829 2.92354 R5 2.09592 -0.00022 0.00000 0.00233 0.00233 2.09826 R6 2.74399 -0.00206 0.00000 -0.02975 -0.02966 2.71433 R7 2.82021 -0.00004 0.00000 0.00303 0.00265 2.82287 R8 2.85136 0.00026 0.00000 0.01116 0.01144 2.86280 R9 2.09369 -0.00146 0.00000 -0.00814 -0.00814 2.08556 R10 3.54775 0.00058 0.00000 -0.00710 -0.00695 3.54079 R11 2.04543 0.00054 0.00000 0.00068 0.00068 2.04611 R12 2.81872 -0.00502 0.00002 0.02678 0.02715 2.84587 R13 2.54104 -0.01748 0.00000 -0.16430 -0.16431 2.37673 R14 2.53338 -0.00816 -0.00002 -0.03995 -0.03997 2.49341 R15 2.04581 -0.00142 0.00000 -0.00674 -0.00674 2.03907 R16 2.03628 0.00073 0.00000 0.01225 0.01225 2.04853 R17 2.05376 -0.00256 0.00000 -0.01688 -0.01688 2.03687 R18 2.03489 0.00117 0.00000 0.00582 0.00582 2.04070 R19 3.21143 0.00112 0.00000 -0.00171 -0.00128 3.21015 R20 2.75276 -0.00057 0.00000 -0.00761 -0.00762 2.74515 A1 2.00925 -0.00073 0.00000 0.00793 0.00789 2.01713 A2 2.08336 -0.00063 0.00000 -0.01460 -0.01458 2.06878 A3 2.18983 0.00136 0.00000 0.00684 0.00686 2.19669 A4 1.94008 -0.00209 0.00000 -0.04100 -0.04051 1.89957 A5 1.99640 0.00004 0.00000 0.01056 0.01023 2.00663 A6 1.86065 0.00020 0.00000 -0.02246 -0.02236 1.83829 A7 1.98173 0.00191 0.00001 0.05053 0.05070 2.03243 A8 1.85776 0.00033 0.00000 0.01361 0.01200 1.86976 A9 1.81256 -0.00031 0.00000 -0.01368 -0.01375 1.79881 A10 1.90202 -0.00035 0.00000 -0.00076 -0.00040 1.90163 A11 1.99178 -0.00008 0.00000 -0.00341 -0.00375 1.98803 A12 1.83828 -0.00025 0.00000 -0.00717 -0.00719 1.83109 A13 1.97082 0.00047 0.00000 -0.00577 -0.00582 1.96501 A14 1.83450 -0.00015 0.00000 0.00794 0.00766 1.84216 A15 1.91524 0.00031 0.00000 0.01013 0.01042 1.92566 A16 2.02112 -0.00086 0.00000 0.00346 0.00332 2.02444 A17 2.18209 0.00131 0.00000 0.01181 0.01186 2.19396 A18 2.07996 -0.00045 0.00000 -0.01524 -0.01518 2.06478 A19 1.94563 0.00319 0.00000 0.03297 0.03269 1.97831 A20 2.13370 -0.00014 -0.00001 -0.04806 -0.04879 2.08492 A21 2.20353 -0.00307 0.00001 0.01353 0.01261 2.21615 A22 1.95695 0.00010 0.00000 -0.01519 -0.01631 1.94064 A23 2.15098 -0.00065 0.00000 -0.00839 -0.01021 2.14077 A24 2.17247 0.00062 0.00001 0.03090 0.02901 2.20148 A25 2.15025 -0.00009 0.00000 0.00738 -0.00001 2.15024 A26 2.15305 0.00038 0.00000 0.00317 -0.00421 2.14883 A27 1.97977 -0.00027 0.00000 -0.00729 -0.01483 1.96494 A28 2.14601 -0.00002 0.00000 0.00980 -0.00598 2.14003 A29 2.16463 -0.00088 0.00000 -0.01683 -0.03261 2.13202 A30 1.97100 0.00108 0.00000 0.02422 0.00787 1.97887 A31 1.69444 0.00054 0.00000 0.00595 0.00599 1.70042 A32 1.86522 -0.00015 0.00000 0.01114 0.01101 1.87623 A33 1.95082 -0.00108 0.00000 -0.00199 -0.00201 1.94881 A34 2.02220 0.00034 0.00000 0.02718 0.02692 2.04912 D1 -0.91202 0.00074 0.00000 0.01688 0.01699 -0.89503 D2 3.09837 -0.00006 0.00000 -0.02618 -0.02609 3.07228 D3 1.10565 0.00017 0.00000 -0.00093 -0.00065 1.10500 D4 2.26889 0.00058 0.00000 0.01224 0.01223 2.28112 D5 -0.00391 -0.00022 0.00000 -0.03082 -0.03085 -0.03476 D6 -1.99663 0.00001 0.00000 -0.00558 -0.00542 -2.00204 D7 0.05701 0.00017 0.00000 -0.02386 -0.02398 0.03303 D8 -3.08914 -0.00002 0.00000 -0.01427 -0.01443 -3.10357 D9 -3.12665 0.00028 0.00000 -0.01944 -0.01937 3.13717 D10 0.01038 0.00010 0.00000 -0.00985 -0.00981 0.00056 D11 0.75513 0.00099 0.00000 0.03270 0.03319 0.78832 D12 -2.41230 -0.00001 0.00001 -0.02894 -0.02820 -2.44050 D13 3.03558 0.00083 0.00000 0.05505 0.05497 3.09055 D14 -0.13185 -0.00017 0.00002 -0.00659 -0.00643 -0.13827 D15 -1.26432 0.00164 0.00000 0.07270 0.07319 -1.19113 D16 1.85143 0.00063 0.00002 0.01106 0.01180 1.86324 D17 -1.07848 -0.00046 0.00000 0.00977 0.00958 -1.06891 D18 0.99380 -0.00261 -0.00001 -0.04207 -0.04210 0.95170 D19 3.09021 -0.00045 0.00000 0.01502 0.01464 3.10485 D20 0.89435 -0.00015 0.00001 0.03137 0.03107 0.92542 D21 -2.24296 0.00001 0.00000 0.02230 0.02219 -2.22078 D22 3.11517 0.00012 0.00001 0.02038 0.02011 3.13528 D23 -0.02214 0.00029 0.00000 0.01131 0.01123 -0.01092 D24 -1.06630 0.00029 0.00001 0.02609 0.02597 -1.04033 D25 2.07958 0.00045 0.00000 0.01702 0.01709 2.09666 D26 -0.98913 -0.00038 0.00000 0.02349 0.02357 -0.96556 D27 2.07561 0.00067 0.00001 0.12606 0.12483 2.20044 D28 3.06139 -0.00035 -0.00001 0.03303 0.03326 3.09464 D29 -0.15706 0.00070 0.00001 0.13561 0.13451 -0.02255 D30 0.97401 -0.00089 0.00000 0.01880 0.01887 0.99289 D31 -2.24443 0.00016 0.00001 0.12138 0.12013 -2.12430 D32 0.91234 0.00097 0.00000 -0.00359 -0.00349 0.90885 D33 2.92573 -0.00003 0.00000 -0.00026 -0.00008 2.92565 D34 -1.09550 0.00153 0.00000 -0.00309 -0.00322 -1.09872 D35 0.91789 0.00052 0.00000 0.00024 0.00018 0.91808 D36 3.06368 0.00089 0.00000 -0.00635 -0.00656 3.05712 D37 -1.20611 -0.00011 0.00000 -0.00302 -0.00315 -1.20926 D38 0.16409 -0.00069 0.00000 -0.05125 -0.05182 0.11227 D39 -2.89953 -0.00169 -0.00001 -0.15324 -0.15523 -3.05475 D40 -2.95041 0.00031 -0.00001 0.01449 0.01618 -2.93423 D41 0.26916 -0.00069 -0.00002 -0.08750 -0.08723 0.18193 D42 -3.10780 0.00165 -0.00010 0.12236 0.12017 -2.98763 D43 0.09783 -0.00199 -0.00001 -0.23358 -0.23207 -0.13423 D44 0.00398 0.00059 -0.00008 0.05131 0.04970 0.05368 D45 -3.07357 -0.00305 0.00000 -0.30463 -0.30254 2.90707 D46 -3.07108 -0.00193 0.00002 -0.17596 -0.17608 3.03603 D47 0.05301 -0.00006 -0.00001 0.06762 0.06620 0.11920 D48 -0.01587 -0.00078 0.00004 -0.06298 -0.06152 -0.07739 D49 3.10821 0.00109 0.00001 0.18060 0.18075 -2.99422 D50 0.10485 -0.00011 0.00000 0.00059 0.00036 0.10521 D51 -1.83908 0.00012 0.00000 -0.01410 -0.01421 -1.85329 Item Value Threshold Converged? Maximum Force 0.017478 0.000450 NO RMS Force 0.002296 0.000300 NO Maximum Displacement 0.340421 0.001800 NO RMS Displacement 0.081940 0.001200 NO Predicted change in Energy=-4.912112D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.428844 0.579106 -0.202592 2 6 0 -2.965318 0.344220 0.120442 3 6 0 -3.794259 2.882729 0.195182 4 6 0 -4.844186 1.874131 -0.139201 5 6 0 -2.104693 1.303946 -0.734937 6 6 0 -2.629461 2.715323 -0.758881 7 1 0 -4.166805 3.920952 0.231241 8 1 0 -2.653285 -0.721304 0.133370 9 6 0 -2.148824 3.712065 -1.477531 10 6 0 -1.031754 0.887095 -1.241767 11 1 0 -5.856124 2.221998 -0.304513 12 1 0 -5.053456 -0.277782 -0.427194 13 1 0 -1.262690 3.627219 -2.087345 14 1 0 -0.325949 1.541250 -1.727277 15 1 0 -2.477147 4.738573 -1.360847 16 1 0 -0.622884 -0.083709 -1.003993 17 16 0 -3.145845 2.364988 1.875145 18 8 0 -2.810054 0.744661 1.491092 19 8 0 -1.930123 3.119637 2.125696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517047 0.000000 3 C 2.422313 2.671471 0.000000 4 C 1.361476 2.436839 1.493797 0.000000 5 C 2.492080 1.547069 2.492451 2.860915 0.000000 6 C 2.847922 2.551105 1.514930 2.448798 1.505968 7 H 3.380060 3.774765 1.103629 2.187589 3.469082 8 H 2.226330 1.110349 3.780833 3.407437 2.270803 9 C 4.079141 3.816092 2.488618 3.526202 2.520403 10 C 3.565805 2.426726 3.698488 4.089564 1.257712 11 H 2.178671 3.473239 2.222059 1.082755 3.886042 12 H 1.083901 2.246577 3.458577 2.181160 3.360323 13 H 4.782031 4.307128 3.488988 4.437983 2.817016 14 H 4.481533 3.437036 4.186238 4.800756 2.050605 15 H 4.738338 4.662925 2.756840 3.911563 3.511004 16 H 3.945491 2.633339 4.505041 4.732905 2.047861 17 S 3.025302 2.682363 1.873707 2.680093 3.003721 18 O 2.348713 1.436363 2.686890 2.840995 2.401153 19 O 4.256621 3.577095 2.694070 3.895229 3.392702 6 7 8 9 10 6 C 0.000000 7 H 2.190276 0.000000 8 H 3.550646 4.883734 0.000000 9 C 1.319456 2.652505 4.743864 0.000000 10 C 2.475534 4.604627 2.665955 3.046947 0.000000 11 H 3.295629 2.455051 4.371835 4.164174 5.092638 12 H 3.865804 4.341549 2.504349 5.045688 4.265507 13 H 2.112921 3.727735 5.076907 1.079030 2.876911 14 H 2.760871 4.924525 3.741343 2.845643 1.077868 15 H 2.116390 2.461340 5.663389 1.084034 4.115486 16 H 3.452682 5.488396 2.413017 4.118329 1.079894 17 S 2.706932 2.483104 3.577932 3.748214 4.045824 18 O 2.996414 3.676523 2.004255 4.249169 3.263611 19 O 2.995552 3.038719 4.386930 3.658148 4.138976 11 12 13 14 15 11 H 0.000000 12 H 2.628350 0.000000 13 H 5.123746 5.689907 0.000000 14 H 5.750696 5.229571 2.314822 0.000000 15 H 4.343556 5.716020 1.799392 3.871020 0.000000 16 H 5.761281 4.472172 3.918417 1.803276 5.178807 17 S 3.480944 3.990486 4.565176 4.648419 4.068502 18 O 3.832136 3.123789 4.848576 4.142852 4.918914 19 O 4.703738 5.273983 4.295675 4.462071 3.882805 16 17 18 19 16 H 0.000000 17 S 4.544324 0.000000 18 O 3.419847 1.698738 0.000000 19 O 4.665324 1.452670 2.611036 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037583 1.889017 0.933167 2 6 0 0.311639 1.486165 -0.487110 3 6 0 -0.385365 -0.497337 1.161120 4 6 0 -0.412752 0.872152 1.757090 5 6 0 1.336839 0.328500 -0.440229 6 6 0 0.981510 -0.743454 0.556063 7 1 0 -0.689445 -1.295422 1.860115 8 1 0 0.549225 2.329885 -1.168699 9 6 0 1.719966 -1.791494 0.867928 10 6 0 2.289958 0.312783 -1.260690 11 1 0 -0.727098 0.977272 2.787863 12 1 0 -0.002230 2.939767 1.196825 13 1 0 2.650611 -2.026310 0.374910 14 1 0 2.950906 -0.531960 -1.367256 15 1 0 1.363112 -2.602945 1.491892 16 1 0 2.355106 1.013861 -2.079480 17 16 0 -1.569222 -0.415982 -0.288928 18 8 0 -0.902444 0.953956 -1.040188 19 8 0 -1.368546 -1.614760 -1.084483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3278099 1.1357533 1.0039166 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 353.6372003404 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: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 -0.016222 -0.000585 0.001481 Ang= -1.87 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) = -0.180075209209E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9995 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 -0.006767307 0.017498390 -0.001436441 2 6 -0.010585667 0.011798283 -0.003262522 3 6 -0.000055426 -0.003473445 -0.004968054 4 6 0.007991618 -0.021191184 0.001006054 5 6 -0.110953321 0.038675967 0.051162427 6 6 -0.010914800 -0.024870738 0.013749107 7 1 -0.000265922 0.000456963 0.000685533 8 1 0.000695548 0.002780611 -0.003061354 9 6 0.015612628 0.015967346 0.001551650 10 6 0.107197382 -0.029497682 -0.032522073 11 1 0.000576258 -0.001837754 -0.000401822 12 1 0.000855279 0.003200997 0.000090550 13 1 -0.001607004 -0.000530170 -0.005456602 14 1 0.005131767 -0.000779395 -0.010175743 15 1 -0.002907920 -0.001378622 -0.004918009 16 1 0.003329553 -0.007803725 -0.008855223 17 16 -0.003431903 -0.000526420 0.000728978 18 8 0.003301778 0.000150993 0.006573448 19 8 0.002797460 0.001359584 -0.000489903 ------------------------------------------------------------------- Cartesian Forces: Max 0.110953321 RMS 0.024023208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.132063126 RMS 0.013608734 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 14 13 DE= 1.29D-02 DEPred=-4.91D-03 R=-2.63D+00 Trust test=-2.63D+00 RLast= 6.21D-01 DXMaxT set to 5.85D-01 ITU= -1 0 -1 1 1 1 0 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.81020. Iteration 1 RMS(Cart)= 0.06455768 RMS(Int)= 0.00555988 Iteration 2 RMS(Cart)= 0.00657932 RMS(Int)= 0.00047116 Iteration 3 RMS(Cart)= 0.00007350 RMS(Int)= 0.00046581 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00046581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86680 -0.00145 -0.01160 0.00000 -0.01156 2.85524 R2 2.57282 -0.02367 -0.03669 0.00000 -0.03658 2.53624 R3 2.04828 -0.00304 -0.00832 0.00000 -0.00832 2.03996 R4 2.92354 -0.00343 -0.03103 0.00000 -0.03102 2.89252 R5 2.09826 -0.00251 -0.00189 0.00000 -0.00189 2.09636 R6 2.71433 0.00547 0.02403 0.00000 0.02402 2.73835 R7 2.82287 -0.00062 -0.00215 0.00000 -0.00209 2.82077 R8 2.86280 -0.00295 -0.00927 0.00000 -0.00932 2.85349 R9 2.08556 0.00054 0.00659 0.00000 0.00659 2.09215 R10 3.54079 -0.00060 0.00563 0.00000 0.00561 3.54641 R11 2.04611 -0.00107 -0.00055 0.00000 -0.00055 2.04556 R12 2.84587 -0.01017 -0.02199 0.00000 -0.02205 2.82382 R13 2.37673 0.13206 0.13312 0.00000 0.13312 2.50985 R14 2.49341 0.01947 0.03239 0.00000 0.03239 2.52580 R15 2.03907 0.00181 0.00546 0.00000 0.00546 2.04453 R16 2.04853 -0.00095 -0.00992 0.00000 -0.00992 2.03861 R17 2.03687 0.00747 0.01368 0.00000 0.01368 2.05055 R18 2.04070 0.00633 -0.00471 0.00000 -0.00471 2.03599 R19 3.21015 -0.00275 0.00104 0.00000 0.00098 3.21113 R20 2.74515 0.00296 0.00617 0.00000 0.00617 2.75132 A1 2.01713 0.00092 -0.00639 0.00000 -0.00638 2.01075 A2 2.06878 0.00084 0.01182 0.00000 0.01181 2.08059 A3 2.19669 -0.00174 -0.00556 0.00000 -0.00556 2.19113 A4 1.89957 0.00204 0.03282 0.00000 0.03274 1.93232 A5 2.00663 0.00004 -0.00829 0.00000 -0.00824 1.99840 A6 1.83829 0.00144 0.01812 0.00000 0.01810 1.85639 A7 2.03243 -0.00427 -0.04108 0.00000 -0.04111 1.99132 A8 1.86976 0.00195 -0.00972 0.00000 -0.00947 1.86029 A9 1.79881 -0.00059 0.01114 0.00000 0.01115 1.80996 A10 1.90163 -0.00163 0.00032 0.00000 0.00027 1.90189 A11 1.98803 0.00062 0.00304 0.00000 0.00309 1.99112 A12 1.83109 0.00209 0.00583 0.00000 0.00583 1.83692 A13 1.96501 0.00085 0.00471 0.00000 0.00472 1.96973 A14 1.84216 0.00029 -0.00620 0.00000 -0.00616 1.83599 A15 1.92566 -0.00217 -0.00844 0.00000 -0.00849 1.91718 A16 2.02444 0.00133 -0.00269 0.00000 -0.00266 2.02177 A17 2.19396 -0.00232 -0.00961 0.00000 -0.00962 2.18434 A18 2.06478 0.00099 0.01230 0.00000 0.01229 2.07707 A19 1.97831 -0.00557 -0.02648 0.00000 -0.02645 1.95186 A20 2.08492 0.00940 0.03953 0.00000 0.03965 2.12457 A21 2.21615 -0.00362 -0.01022 0.00000 -0.01008 2.20606 A22 1.94064 0.00325 0.01322 0.00000 0.01340 1.95404 A23 2.14077 0.00143 0.00827 0.00000 0.00857 2.14934 A24 2.20148 -0.00464 -0.02350 0.00000 -0.02324 2.17824 A25 2.15024 0.00129 0.00001 0.00000 0.00115 2.15139 A26 2.14883 0.00155 0.00341 0.00000 0.00456 2.15339 A27 1.96494 -0.00116 0.01202 0.00000 0.01316 1.97810 A28 2.14003 0.00433 0.00485 0.00000 0.00730 2.14733 A29 2.13202 0.00651 0.02642 0.00000 0.02888 2.16090 A30 1.97887 -0.00731 -0.00638 0.00000 -0.00392 1.97495 A31 1.70042 -0.00276 -0.00485 0.00000 -0.00486 1.69557 A32 1.87623 -0.00044 -0.00892 0.00000 -0.00890 1.86733 A33 1.94881 0.00096 0.00163 0.00000 0.00163 1.95044 A34 2.04912 -0.00312 -0.02181 0.00000 -0.02177 2.02735 D1 -0.89503 -0.00245 -0.01377 0.00000 -0.01379 -0.90881 D2 3.07228 0.00164 0.02114 0.00000 0.02112 3.09340 D3 1.10500 0.00144 0.00053 0.00000 0.00049 1.10548 D4 2.28112 -0.00300 -0.00991 0.00000 -0.00991 2.27121 D5 -0.03476 0.00109 0.02500 0.00000 0.02500 -0.00976 D6 -2.00204 0.00090 0.00439 0.00000 0.00436 -1.99768 D7 0.03303 -0.00020 0.01943 0.00000 0.01945 0.05248 D8 -3.10357 -0.00134 0.01169 0.00000 0.01172 -3.09186 D9 3.13717 0.00045 0.01569 0.00000 0.01568 -3.13034 D10 0.00056 -0.00069 0.00795 0.00000 0.00795 0.00851 D11 0.78832 -0.00002 -0.02689 0.00000 -0.02697 0.76135 D12 -2.44050 0.00205 0.02285 0.00000 0.02274 -2.41776 D13 3.09055 -0.00184 -0.04453 0.00000 -0.04452 3.04602 D14 -0.13827 0.00023 0.00521 0.00000 0.00519 -0.13309 D15 -1.19113 -0.00366 -0.05930 0.00000 -0.05938 -1.25051 D16 1.86324 -0.00160 -0.00956 0.00000 -0.00967 1.85357 D17 -1.06891 0.00047 -0.00776 0.00000 -0.00773 -1.07664 D18 0.95170 0.00436 0.03411 0.00000 0.03412 0.98582 D19 3.10485 0.00007 -0.01186 0.00000 -0.01180 3.09305 D20 0.92542 -0.00148 -0.02517 0.00000 -0.02513 0.90029 D21 -2.22078 -0.00044 -0.01798 0.00000 -0.01796 -2.23874 D22 3.13528 -0.00120 -0.01629 0.00000 -0.01625 3.11903 D23 -0.01092 -0.00015 -0.00910 0.00000 -0.00908 -0.02000 D24 -1.04033 -0.00211 -0.02104 0.00000 -0.02102 -1.06135 D25 2.09666 -0.00107 -0.01384 0.00000 -0.01385 2.08281 D26 -0.96556 0.00112 -0.01910 0.00000 -0.01911 -0.98467 D27 2.20044 -0.00050 -0.10114 0.00000 -0.10095 2.09949 D28 3.09464 0.00094 -0.02695 0.00000 -0.02698 3.06767 D29 -0.02255 -0.00068 -0.10898 0.00000 -0.10882 -0.13137 D30 0.99289 0.00293 -0.01529 0.00000 -0.01530 0.97759 D31 -2.12430 0.00132 -0.09733 0.00000 -0.09714 -2.22145 D32 0.90885 -0.00113 0.00283 0.00000 0.00281 0.91166 D33 2.92565 -0.00135 0.00007 0.00000 0.00004 2.92569 D34 -1.09872 -0.00033 0.00261 0.00000 0.00263 -1.09609 D35 0.91808 -0.00054 -0.00015 0.00000 -0.00014 0.91794 D36 3.05712 -0.00031 0.00531 0.00000 0.00535 3.06247 D37 -1.20926 -0.00053 0.00255 0.00000 0.00257 -1.20669 D38 0.11227 0.00011 0.04198 0.00000 0.04207 0.15434 D39 -3.05475 0.00191 0.12577 0.00000 0.12608 -2.92868 D40 -2.93423 -0.00291 -0.01311 0.00000 -0.01338 -2.94760 D41 0.18193 -0.00111 0.07067 0.00000 0.07063 0.25256 D42 -2.98763 -0.00766 -0.09736 0.00000 -0.09732 -3.08495 D43 -0.13423 0.00663 0.18802 0.00000 0.18806 0.05383 D44 0.05368 -0.00525 -0.04027 0.00000 -0.04031 0.01337 D45 2.90707 0.00904 0.24512 0.00000 0.24507 -3.13104 D46 3.03603 0.00561 0.14266 0.00000 0.14277 -3.10439 D47 0.11920 -0.00395 -0.05363 0.00000 -0.05350 0.06570 D48 -0.07739 0.00361 0.04985 0.00000 0.04971 -0.02769 D49 -2.99422 -0.00594 -0.14644 0.00000 -0.14656 -3.14078 D50 0.10521 -0.00016 -0.00029 0.00000 -0.00025 0.10495 D51 -1.85329 0.00137 0.01152 0.00000 0.01153 -1.84176 Item Value Threshold Converged? Maximum Force 0.132063 0.000450 NO RMS Force 0.013609 0.000300 NO Maximum Displacement 0.275629 0.001800 NO RMS Displacement 0.066411 0.001200 NO Predicted change in Energy=-1.701009D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.435247 0.615197 -0.221992 2 6 0 -2.985889 0.375017 0.130974 3 6 0 -3.789896 2.884570 0.235376 4 6 0 -4.841924 1.890967 -0.130836 5 6 0 -2.073270 1.317369 -0.657698 6 6 0 -2.608653 2.712109 -0.689299 7 1 0 -4.151820 3.929893 0.280329 8 1 0 -2.674724 -0.689296 0.098289 9 6 0 -2.155900 3.685203 -1.485908 10 6 0 -0.930090 0.899763 -1.189439 11 1 0 -5.853185 2.236567 -0.302998 12 1 0 -5.059711 -0.225244 -0.484718 13 1 0 -1.330873 3.553711 -2.173361 14 1 0 -0.242911 1.560167 -1.708194 15 1 0 -2.559547 4.685620 -1.489131 16 1 0 -0.588091 -0.121149 -1.149850 17 16 0 -3.173550 2.350496 1.925583 18 8 0 -2.841305 0.732191 1.527876 19 8 0 -1.955117 3.101943 2.191087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510931 0.000000 3 C 2.403271 2.637268 0.000000 4 C 1.342119 2.410709 1.492688 0.000000 5 C 2.502363 1.530655 2.490081 2.876116 0.000000 6 C 2.819904 2.505425 1.510000 2.444105 1.494300 7 H 3.364501 3.744175 1.107118 2.191465 3.467787 8 H 2.214435 1.109348 3.746320 3.377427 2.227099 9 C 4.027138 3.776310 2.504750 3.502888 2.509860 10 C 3.647336 2.499032 3.761389 4.171999 1.328158 11 H 2.155447 3.446025 2.228658 1.082464 3.906213 12 H 1.079500 2.245023 3.435390 2.156621 3.365770 13 H 4.698918 4.260649 3.506644 4.389088 2.801715 14 H 4.547246 3.508710 4.255891 4.873234 2.124313 15 H 4.657492 4.624695 2.780551 3.855424 3.503264 16 H 4.025386 2.763354 4.604861 4.814778 2.125394 17 S 3.035658 2.675510 1.876677 2.687656 2.991874 18 O 2.369890 1.449073 2.683861 2.845446 2.389361 19 O 4.261209 3.569690 2.690441 3.897620 3.363666 6 7 8 9 10 6 C 0.000000 7 H 2.191926 0.000000 8 H 3.492022 4.853025 0.000000 9 C 1.336594 2.676408 4.681357 0.000000 10 C 2.520379 4.660627 2.688327 3.057643 0.000000 11 H 3.301872 2.470277 4.338700 4.143397 5.177808 12 H 3.831133 4.321426 2.498680 4.972534 4.337746 13 H 2.131538 3.757638 4.996942 1.081920 2.858700 14 H 2.821676 4.984917 3.773219 2.867877 1.085106 15 H 2.129997 2.497488 5.605612 1.078784 4.132512 16 H 3.510288 5.581802 2.496934 4.130287 1.077400 17 S 2.699533 2.481606 3.581642 3.802016 4.103791 18 O 2.981621 3.674114 2.022892 4.274687 3.326353 19 O 2.979212 3.026880 4.389890 3.728377 4.162720 11 12 13 14 15 11 H 0.000000 12 H 2.592901 0.000000 13 H 5.067980 5.571018 0.000000 14 H 5.822995 5.280734 2.318245 0.000000 15 H 4.272332 5.601450 1.805278 3.896569 0.000000 16 H 5.830711 4.522015 3.886372 1.804915 5.206416 17 S 3.487119 4.000198 4.652367 4.734723 4.182113 18 O 3.832319 3.144605 4.893008 4.231943 4.981095 19 O 4.707895 5.279073 4.431950 4.529141 4.051835 16 17 18 19 16 H 0.000000 17 S 4.717193 0.000000 18 O 3.602135 1.699255 0.000000 19 O 4.839312 1.455935 2.615512 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030649 1.886920 0.921243 2 6 0 0.306286 1.457687 -0.487709 3 6 0 -0.399266 -0.475751 1.161289 4 6 0 -0.422530 0.899426 1.741346 5 6 0 1.308432 0.300762 -0.476179 6 6 0 0.958195 -0.727667 0.549785 7 1 0 -0.706171 -1.269850 1.869051 8 1 0 0.582223 2.289103 -1.168341 9 6 0 1.765064 -1.717624 0.944033 10 6 0 2.323431 0.247339 -1.331121 11 1 0 -0.742687 1.031173 2.766954 12 1 0 0.022500 2.933599 1.180007 13 1 0 2.751591 -1.879539 0.530393 14 1 0 3.015965 -0.586844 -1.375731 15 1 0 1.487941 -2.448925 1.687119 16 1 0 2.543456 1.019542 -2.049510 17 16 0 -1.589279 -0.419973 -0.288771 18 8 0 -0.919183 0.937745 -1.060158 19 8 0 -1.378333 -1.637150 -1.059308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3336748 1.1083796 0.9995616 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8630942955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004613 0.000047 -0.000022 Ang= -0.53 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.011612 0.000641 -0.001499 Ang= 1.34 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) = -0.316039069736E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000371542 -0.000396541 -0.000677693 2 6 0.003235126 0.000470764 0.000995269 3 6 0.000378061 0.002543839 -0.000658354 4 6 -0.000066538 0.000387092 0.000754408 5 6 -0.010585427 0.004838358 0.003275020 6 6 0.002840388 -0.004862335 -0.003258661 7 1 0.000315113 -0.001043390 0.000054222 8 1 -0.000150106 0.000662737 0.000312857 9 6 0.000720140 -0.002427914 0.003364268 10 6 0.004232532 0.002481202 -0.004649601 11 1 -0.000020091 0.000476094 -0.000310303 12 1 0.000269991 -0.000549379 -0.000115530 13 1 -0.000476543 0.000336911 0.000713694 14 1 -0.000424766 -0.000836355 0.000210197 15 1 -0.000270820 0.000278129 -0.000690577 16 1 0.001108746 -0.001648242 0.000796194 17 16 -0.000575018 0.000368457 0.000746010 18 8 -0.000407671 -0.000952440 -0.000613641 19 8 0.000248424 -0.000126986 -0.000247778 ------------------------------------------------------------------- Cartesian Forces: Max 0.010585427 RMS 0.002232912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006178053 RMS 0.001096265 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 14 13 15 ITU= 0 -1 0 -1 1 1 1 0 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00257 0.00407 0.00431 0.00443 Eigenvalues --- 0.00571 0.00826 0.01252 0.01904 0.03207 Eigenvalues --- 0.04246 0.04618 0.05007 0.06818 0.07589 Eigenvalues --- 0.07879 0.08932 0.10458 0.11727 0.12379 Eigenvalues --- 0.12924 0.14727 0.15549 0.15986 0.16024 Eigenvalues --- 0.16040 0.16090 0.17966 0.20411 0.21979 Eigenvalues --- 0.22889 0.25581 0.26589 0.27561 0.28339 Eigenvalues --- 0.29356 0.29855 0.30951 0.31469 0.32917 Eigenvalues --- 0.35684 0.36720 0.37132 0.37148 0.37225 Eigenvalues --- 0.37231 0.42362 0.57157 0.64217 0.72650 Eigenvalues --- 0.77843 RFO step: Lambda=-1.38098599D-03 EMin= 2.29667040D-03 Quartic linear search produced a step of -0.00236. Iteration 1 RMS(Cart)= 0.04061764 RMS(Int)= 0.00206333 Iteration 2 RMS(Cart)= 0.00279323 RMS(Int)= 0.00074283 Iteration 3 RMS(Cart)= 0.00001642 RMS(Int)= 0.00074265 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00074265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85524 0.00046 -0.00001 0.00611 0.00602 2.86127 R2 2.53624 0.00088 -0.00002 0.01599 0.01586 2.55210 R3 2.03996 0.00030 0.00000 0.00374 0.00374 2.04370 R4 2.89252 -0.00136 -0.00002 -0.00187 -0.00197 2.89055 R5 2.09636 -0.00069 0.00000 -0.00283 -0.00283 2.09353 R6 2.73835 -0.00070 0.00001 -0.00667 -0.00666 2.73169 R7 2.82077 -0.00019 0.00000 0.00105 0.00104 2.82181 R8 2.85349 -0.00043 -0.00001 0.00134 0.00148 2.85497 R9 2.09215 -0.00109 0.00000 -0.00797 -0.00796 2.08419 R10 3.54641 0.00035 0.00000 0.01020 0.01022 3.55662 R11 2.04556 0.00022 0.00000 0.00269 0.00269 2.04825 R12 2.82382 -0.00618 -0.00001 -0.02977 -0.02968 2.79414 R13 2.50985 0.00569 0.00007 0.01577 0.01584 2.52570 R14 2.52580 -0.00335 0.00002 -0.01295 -0.01293 2.51286 R15 2.04453 -0.00086 0.00000 -0.00617 -0.00617 2.03837 R16 2.03861 0.00036 -0.00001 0.00210 0.00209 2.04070 R17 2.05055 -0.00088 0.00001 0.00099 0.00100 2.05155 R18 2.03599 0.00194 0.00000 0.01472 0.01472 2.05071 R19 3.21113 0.00038 0.00000 0.00672 0.00674 3.21786 R20 2.75132 0.00010 0.00000 -0.00631 -0.00631 2.74501 A1 2.01075 -0.00037 0.00000 -0.00186 -0.00211 2.00864 A2 2.08059 -0.00036 0.00001 -0.00652 -0.00667 2.07392 A3 2.19113 0.00074 0.00000 0.00964 0.00948 2.20061 A4 1.93232 -0.00130 0.00002 -0.01391 -0.01376 1.91856 A5 1.99840 0.00005 0.00000 0.00111 0.00103 1.99942 A6 1.85639 0.00045 0.00001 -0.00788 -0.00773 1.84866 A7 1.99132 0.00073 -0.00002 0.01483 0.01493 2.00625 A8 1.86029 0.00058 -0.00001 0.01397 0.01359 1.87388 A9 1.80996 -0.00038 0.00001 -0.00807 -0.00813 1.80183 A10 1.90189 -0.00062 0.00000 0.00264 0.00252 1.90441 A11 1.99112 0.00006 0.00000 -0.00040 -0.00045 1.99067 A12 1.83692 0.00022 0.00000 -0.00165 -0.00158 1.83534 A13 1.96973 0.00056 0.00000 0.00218 0.00221 1.97194 A14 1.83599 -0.00008 0.00000 -0.00522 -0.00514 1.83085 A15 1.91718 -0.00017 0.00000 0.00176 0.00176 1.91894 A16 2.02177 -0.00043 0.00000 0.00009 0.00002 2.02179 A17 2.18434 0.00060 -0.00001 0.00720 0.00713 2.19146 A18 2.07707 -0.00017 0.00001 -0.00734 -0.00740 2.06968 A19 1.95186 0.00159 -0.00001 0.01751 0.01735 1.96922 A20 2.12457 0.00158 0.00002 0.00507 0.00516 2.12972 A21 2.20606 -0.00318 -0.00001 -0.02273 -0.02266 2.18340 A22 1.95404 0.00064 0.00001 0.00248 0.00180 1.95584 A23 2.14934 -0.00024 0.00000 -0.00363 -0.00438 2.14496 A24 2.17824 -0.00037 -0.00001 0.00486 0.00408 2.18233 A25 2.15139 -0.00005 0.00000 0.00734 0.00322 2.15461 A26 2.15339 0.00042 0.00000 0.00658 0.00247 2.15585 A27 1.97810 -0.00037 0.00000 -0.00999 -0.01414 1.96396 A28 2.14733 0.00042 0.00000 0.01262 0.01152 2.15885 A29 2.16090 -0.00012 0.00001 -0.00865 -0.00974 2.15116 A30 1.97495 -0.00030 -0.00001 -0.00417 -0.00528 1.96967 A31 1.69557 -0.00013 0.00000 -0.00143 -0.00151 1.69406 A32 1.86733 -0.00020 0.00000 -0.00595 -0.00597 1.86136 A33 1.95044 -0.00068 0.00000 -0.00217 -0.00216 1.94828 A34 2.02735 -0.00034 -0.00001 0.00388 0.00375 2.03109 D1 -0.90881 0.00015 -0.00001 0.01480 0.01498 -0.89383 D2 3.09340 0.00027 0.00001 0.00572 0.00572 3.09913 D3 1.10548 0.00043 0.00000 0.01991 0.01988 1.12537 D4 2.27121 -0.00010 -0.00001 -0.01897 -0.01869 2.25252 D5 -0.00976 0.00003 0.00001 -0.02806 -0.02794 -0.03770 D6 -1.99768 0.00018 0.00000 -0.01387 -0.01378 -2.01146 D7 0.05248 0.00009 0.00001 -0.02425 -0.02415 0.02833 D8 -3.09186 -0.00029 0.00001 -0.04602 -0.04617 -3.13803 D9 -3.13034 0.00033 0.00001 0.01156 0.01191 -3.11843 D10 0.00851 -0.00005 0.00000 -0.01021 -0.01011 -0.00160 D11 0.76135 0.00079 -0.00001 0.03152 0.03159 0.79294 D12 -2.41776 0.00037 0.00001 0.02721 0.02714 -2.39061 D13 3.04602 0.00032 -0.00002 0.03346 0.03353 3.07956 D14 -0.13309 -0.00011 0.00000 0.02916 0.02909 -0.10400 D15 -1.25051 0.00060 -0.00003 0.04010 0.04024 -1.21027 D16 1.85357 0.00018 -0.00001 0.03580 0.03580 1.88936 D17 -1.07664 -0.00027 0.00000 -0.00096 -0.00100 -1.07764 D18 0.98582 -0.00127 0.00002 -0.01403 -0.01409 0.97173 D19 3.09305 -0.00035 -0.00001 0.00536 0.00524 3.09829 D20 0.90029 -0.00044 -0.00001 0.00871 0.00868 0.90897 D21 -2.23874 -0.00009 -0.00001 0.02904 0.02906 -2.20968 D22 3.11903 -0.00016 -0.00001 0.01349 0.01338 3.13241 D23 -0.02000 0.00020 -0.00001 0.03382 0.03376 0.01376 D24 -1.06135 -0.00018 -0.00001 0.01432 0.01423 -1.04712 D25 2.08281 0.00017 -0.00001 0.03465 0.03460 2.11742 D26 -0.98467 -0.00008 -0.00001 0.03031 0.03015 -0.95451 D27 2.09949 0.00042 -0.00006 0.09866 0.09833 2.19781 D28 3.06767 -0.00009 -0.00001 0.02706 0.02702 3.09469 D29 -0.13137 0.00041 -0.00006 0.09541 0.09519 -0.03617 D30 0.97759 -0.00014 -0.00001 0.02704 0.02695 1.00454 D31 -2.22145 0.00036 -0.00005 0.09540 0.09512 -2.12632 D32 0.91166 0.00055 0.00000 0.00528 0.00525 0.91691 D33 2.92569 -0.00030 0.00000 0.00067 0.00065 2.92634 D34 -1.09609 0.00118 0.00000 0.00525 0.00529 -1.09080 D35 0.91794 0.00034 0.00000 0.00064 0.00069 0.91862 D36 3.06247 0.00065 0.00000 0.00479 0.00474 3.06721 D37 -1.20669 -0.00019 0.00000 0.00017 0.00014 -1.20655 D38 0.15434 -0.00056 0.00002 -0.04747 -0.04756 0.10678 D39 -2.92868 -0.00107 0.00007 -0.11684 -0.11714 -3.04581 D40 -2.94760 -0.00024 -0.00001 -0.04371 -0.04372 -2.99132 D41 0.25256 -0.00075 0.00004 -0.11308 -0.11330 0.13926 D42 -3.08495 0.00003 -0.00005 0.01883 0.01879 -3.06616 D43 0.05383 -0.00057 0.00010 -0.07493 -0.07473 -0.02090 D44 0.01337 -0.00033 -0.00002 0.01490 0.01478 0.02816 D45 -3.13104 -0.00094 0.00014 -0.07886 -0.07874 3.07341 D46 -3.10439 -0.00055 0.00008 -0.02975 -0.02991 -3.13429 D47 0.06570 -0.00080 -0.00003 -0.21115 -0.21095 -0.14524 D48 -0.02769 0.00005 0.00003 0.04734 0.04713 0.01945 D49 -3.14078 -0.00021 -0.00008 -0.13407 -0.13391 3.00850 D50 0.10495 -0.00013 0.00000 -0.00572 -0.00577 0.09918 D51 -1.84176 0.00035 0.00001 0.00224 0.00223 -1.83953 Item Value Threshold Converged? Maximum Force 0.006178 0.000450 NO RMS Force 0.001096 0.000300 NO Maximum Displacement 0.184622 0.001800 NO RMS Displacement 0.040942 0.001200 NO Predicted change in Energy=-8.016983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.438637 0.597110 -0.194158 2 6 0 -2.980907 0.370619 0.146832 3 6 0 -3.798577 2.883596 0.222863 4 6 0 -4.848020 1.882614 -0.132761 5 6 0 -2.100787 1.315003 -0.673682 6 6 0 -2.611324 2.702515 -0.693715 7 1 0 -4.162529 3.924201 0.255692 8 1 0 -2.664847 -0.691122 0.134994 9 6 0 -2.096753 3.695012 -1.413715 10 6 0 -0.969111 0.904062 -1.254013 11 1 0 -5.852056 2.234965 -0.339103 12 1 0 -5.051689 -0.254874 -0.454705 13 1 0 -1.253688 3.574312 -2.075663 14 1 0 -0.290136 1.564420 -1.784602 15 1 0 -2.557071 4.667776 -1.503189 16 1 0 -0.590852 -0.109518 -1.169075 17 16 0 -3.180547 2.365589 1.923434 18 8 0 -2.836020 0.743645 1.535885 19 8 0 -1.968152 3.125170 2.174771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514117 0.000000 3 C 2.410726 2.643751 0.000000 4 C 1.350512 2.418763 1.493239 0.000000 5 C 2.492159 1.529613 2.479268 2.856934 0.000000 6 C 2.832200 2.506162 1.510786 2.447389 1.478593 7 H 3.368699 3.746468 1.102904 2.188349 3.452887 8 H 2.216803 1.107849 3.751223 3.385566 2.235322 9 C 4.070472 3.777384 2.496596 3.534841 2.492410 10 C 3.640758 2.508835 3.755742 4.154600 1.336543 11 H 2.168255 3.457660 2.225601 1.083889 3.876892 12 H 1.081478 2.245268 3.446648 2.171171 3.349671 13 H 4.748440 4.264553 3.498109 4.422209 2.790627 14 H 4.547006 3.520774 4.251976 4.858409 2.138880 15 H 4.671635 4.622528 2.775588 3.857933 3.483871 16 H 4.031778 2.770290 4.602795 4.813109 2.134146 17 S 3.032244 2.678820 1.882082 2.691035 3.002436 18 O 2.362817 1.445547 2.688854 2.851276 2.397750 19 O 4.255139 3.567318 2.686775 3.893878 3.377569 6 7 8 9 10 6 C 0.000000 7 H 2.190919 0.000000 8 H 3.493765 4.853743 0.000000 9 C 1.329750 2.665873 4.686087 0.000000 10 C 2.499046 4.647404 2.710992 3.014379 0.000000 11 H 3.293432 2.462072 4.352592 4.169992 5.143103 12 H 3.841700 4.331274 2.497013 5.025232 4.318503 13 H 2.124379 3.744194 5.007225 1.078657 2.808261 14 H 2.805924 4.972604 3.796258 2.817950 1.085636 15 H 2.126133 2.494807 5.604734 1.079892 4.092584 16 H 3.495111 5.572945 2.517998 4.099029 1.085191 17 S 2.699444 2.484938 3.578820 3.752138 4.137956 18 O 2.976369 3.676201 2.012548 4.237597 3.360746 19 O 2.969935 3.022681 4.382939 3.635724 4.205706 11 12 13 14 15 11 H 0.000000 12 H 2.617871 0.000000 13 H 5.094553 5.631605 0.000000 14 H 5.785677 5.267908 2.247847 0.000000 15 H 4.258003 5.617377 1.795047 3.853441 0.000000 16 H 5.819426 4.520013 3.851215 1.808694 5.176889 17 S 3.503297 4.002942 4.600714 4.769264 4.174988 18 O 3.851764 3.141445 4.853836 4.263899 4.971175 19 O 4.711341 5.277029 4.333402 4.574747 4.031605 16 17 18 19 16 H 0.000000 17 S 4.732471 0.000000 18 O 3.617384 1.702821 0.000000 19 O 4.851954 1.452596 2.614007 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051114 1.913409 0.879891 2 6 0 0.314564 1.452383 -0.515202 3 6 0 -0.409714 -0.452977 1.168379 4 6 0 -0.437723 0.932723 1.724090 5 6 0 1.321248 0.303362 -0.437389 6 6 0 0.950497 -0.717139 0.566284 7 1 0 -0.722007 -1.231116 1.884876 8 1 0 0.589563 2.268200 -1.212445 9 6 0 1.700967 -1.760581 0.907253 10 6 0 2.384848 0.237084 -1.244054 11 1 0 -0.738121 1.071553 2.756226 12 1 0 0.011019 2.967460 1.113795 13 1 0 2.675786 -1.954167 0.488026 14 1 0 3.078375 -0.598024 -1.258862 15 1 0 1.463039 -2.424471 1.725060 16 1 0 2.595460 0.973530 -2.012773 17 16 0 -1.589583 -0.419230 -0.297570 18 8 0 -0.901654 0.922307 -1.089170 19 8 0 -1.368498 -1.649167 -1.038117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3385213 1.1182195 0.9917881 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9800635135 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: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.005228 0.007139 0.002961 Ang= 1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.309279611819E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002548561 0.008561864 -0.003216828 2 6 -0.000932844 0.002153031 0.000945615 3 6 -0.001482519 -0.001446449 -0.000975655 4 6 0.002900151 -0.008951723 -0.000250598 5 6 0.005060283 -0.006152926 -0.000978561 6 6 -0.002334421 -0.002178974 0.007366330 7 1 -0.000160392 0.000656602 0.000323205 8 1 0.000587115 0.000312719 -0.001002914 9 6 -0.005055025 0.002929971 -0.012363697 10 6 0.001007483 0.000077305 0.005624443 11 1 0.000551770 -0.001153885 0.000907320 12 1 0.000186182 0.001419916 0.000905570 13 1 0.002816649 0.000615851 0.001177481 14 1 -0.002659329 -0.001310934 -0.000610399 15 1 0.003016045 0.002234250 0.004302769 16 1 -0.001799365 0.001291937 -0.002096063 17 16 -0.002624657 -0.001479177 -0.002516274 18 8 0.000801702 0.001147075 0.001448815 19 8 0.002669733 0.001273546 0.001009443 ------------------------------------------------------------------- Cartesian Forces: Max 0.012363697 RMS 0.003341062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009306287 RMS 0.001775798 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 14 13 16 15 DE= 6.76D-04 DEPred=-8.02D-04 R=-8.43D-01 Trust test=-8.43D-01 RLast= 3.99D-01 DXMaxT set to 2.92D-01 ITU= -1 0 -1 0 -1 1 1 1 0 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66430. Iteration 1 RMS(Cart)= 0.02743381 RMS(Int)= 0.00080977 Iteration 2 RMS(Cart)= 0.00119756 RMS(Int)= 0.00016471 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00016469 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86127 0.00040 -0.00400 0.00000 -0.00398 2.85729 R2 2.55210 -0.00931 -0.01054 0.00000 -0.01051 2.54159 R3 2.04370 -0.00144 -0.00248 0.00000 -0.00248 2.04121 R4 2.89055 -0.00287 0.00131 0.00000 0.00133 2.89188 R5 2.09353 -0.00012 0.00188 0.00000 0.00188 2.09541 R6 2.73169 0.00079 0.00443 0.00000 0.00443 2.73612 R7 2.82181 0.00005 -0.00069 0.00000 -0.00069 2.82112 R8 2.85497 -0.00048 -0.00099 0.00000 -0.00102 2.85395 R9 2.08419 0.00068 0.00529 0.00000 0.00529 2.08948 R10 3.55662 -0.00107 -0.00679 0.00000 -0.00679 3.54983 R11 2.04825 -0.00106 -0.00179 0.00000 -0.00179 2.04646 R12 2.79414 0.00345 0.01972 0.00000 0.01970 2.81383 R13 2.52570 -0.00421 -0.01053 0.00000 -0.01053 2.51517 R14 2.51286 0.00834 0.00859 0.00000 0.00859 2.52146 R15 2.03837 0.00141 0.00410 0.00000 0.00410 2.04246 R16 2.04070 0.00037 -0.00139 0.00000 -0.00139 2.03931 R17 2.05155 -0.00216 -0.00067 0.00000 -0.00067 2.05089 R18 2.05071 -0.00200 -0.00978 0.00000 -0.00978 2.04093 R19 3.21786 -0.00140 -0.00448 0.00000 -0.00448 3.21338 R20 2.74501 0.00307 0.00419 0.00000 0.00419 2.74920 A1 2.00864 0.00121 0.00140 0.00000 0.00145 2.01010 A2 2.07392 0.00001 0.00443 0.00000 0.00446 2.07839 A3 2.20061 -0.00122 -0.00630 0.00000 -0.00627 2.19434 A4 1.91856 -0.00007 0.00914 0.00000 0.00911 1.92767 A5 1.99942 0.00064 -0.00068 0.00000 -0.00066 1.99876 A6 1.84866 0.00005 0.00513 0.00000 0.00510 1.85376 A7 2.00625 -0.00142 -0.00992 0.00000 -0.00994 1.99631 A8 1.87388 0.00084 -0.00903 0.00000 -0.00895 1.86493 A9 1.80183 0.00015 0.00540 0.00000 0.00542 1.80725 A10 1.90441 -0.00041 -0.00167 0.00000 -0.00165 1.90276 A11 1.99067 0.00069 0.00030 0.00000 0.00031 1.99098 A12 1.83534 0.00002 0.00105 0.00000 0.00104 1.83638 A13 1.97194 -0.00006 -0.00147 0.00000 -0.00148 1.97046 A14 1.83085 0.00026 0.00341 0.00000 0.00340 1.83425 A15 1.91894 -0.00053 -0.00117 0.00000 -0.00117 1.91777 A16 2.02179 0.00099 -0.00001 0.00000 0.00000 2.02179 A17 2.19146 -0.00127 -0.00473 0.00000 -0.00472 2.18674 A18 2.06968 0.00028 0.00492 0.00000 0.00493 2.07461 A19 1.96922 -0.00124 -0.01153 0.00000 -0.01150 1.95772 A20 2.12972 -0.00070 -0.00342 0.00000 -0.00344 2.12628 A21 2.18340 0.00196 0.01505 0.00000 0.01504 2.19844 A22 1.95584 -0.00085 -0.00120 0.00000 -0.00104 1.95480 A23 2.14496 -0.00047 0.00291 0.00000 0.00308 2.14804 A24 2.18233 0.00132 -0.00271 0.00000 -0.00255 2.17978 A25 2.15461 0.00025 -0.00214 0.00000 -0.00122 2.15339 A26 2.15585 0.00066 -0.00164 0.00000 -0.00072 2.15513 A27 1.96396 -0.00008 0.00939 0.00000 0.01031 1.97427 A28 2.15885 -0.00061 -0.00765 0.00000 -0.00741 2.15144 A29 2.15116 0.00054 0.00647 0.00000 0.00672 2.15788 A30 1.96967 0.00034 0.00351 0.00000 0.00375 1.97343 A31 1.69406 0.00002 0.00100 0.00000 0.00102 1.69508 A32 1.86136 0.00086 0.00397 0.00000 0.00397 1.86533 A33 1.94828 0.00035 0.00143 0.00000 0.00143 1.94971 A34 2.03109 -0.00076 -0.00249 0.00000 -0.00246 2.02863 D1 -0.89383 -0.00156 -0.00995 0.00000 -0.00999 -0.90382 D2 3.09913 -0.00006 -0.00380 0.00000 -0.00380 3.09533 D3 1.12537 -0.00059 -0.01321 0.00000 -0.01320 1.11216 D4 2.25252 -0.00065 0.01242 0.00000 0.01235 2.26487 D5 -0.03770 0.00086 0.01856 0.00000 0.01854 -0.01916 D6 -2.01146 0.00032 0.00916 0.00000 0.00914 -2.00233 D7 0.02833 0.00056 0.01604 0.00000 0.01602 0.04435 D8 -3.13803 0.00082 0.03067 0.00000 0.03071 -3.10732 D9 -3.11843 -0.00043 -0.00791 0.00000 -0.00799 -3.12642 D10 -0.00160 -0.00016 0.00672 0.00000 0.00669 0.00509 D11 0.79294 -0.00015 -0.02098 0.00000 -0.02100 0.77194 D12 -2.39061 0.00047 -0.01803 0.00000 -0.01801 -2.40863 D13 3.07956 -0.00057 -0.02228 0.00000 -0.02230 3.05726 D14 -0.10400 0.00005 -0.01932 0.00000 -0.01931 -0.12330 D15 -1.21027 -0.00063 -0.02673 0.00000 -0.02678 -1.23704 D16 1.88936 0.00000 -0.02378 0.00000 -0.02378 1.86558 D17 -1.07764 0.00105 0.00067 0.00000 0.00068 -1.07696 D18 0.97173 0.00139 0.00936 0.00000 0.00938 0.98111 D19 3.09829 0.00024 -0.00348 0.00000 -0.00346 3.09484 D20 0.90897 -0.00005 -0.00576 0.00000 -0.00576 0.90321 D21 -2.20968 -0.00028 -0.01930 0.00000 -0.01931 -2.22899 D22 3.13241 0.00005 -0.00889 0.00000 -0.00886 3.12354 D23 0.01376 -0.00017 -0.02242 0.00000 -0.02241 -0.00865 D24 -1.04712 -0.00019 -0.00945 0.00000 -0.00943 -1.05655 D25 2.11742 -0.00041 -0.02299 0.00000 -0.02298 2.09444 D26 -0.95451 0.00072 -0.02003 0.00000 -0.02000 -0.97451 D27 2.19781 0.00041 -0.06532 0.00000 -0.06526 2.13255 D28 3.09469 0.00019 -0.01795 0.00000 -0.01794 3.07674 D29 -0.03617 -0.00012 -0.06324 0.00000 -0.06320 -0.09938 D30 1.00454 0.00070 -0.01790 0.00000 -0.01788 0.98665 D31 -2.12632 0.00038 -0.06319 0.00000 -0.06314 -2.18947 D32 0.91691 -0.00119 -0.00349 0.00000 -0.00348 0.91343 D33 2.92634 -0.00056 -0.00043 0.00000 -0.00043 2.92591 D34 -1.09080 -0.00085 -0.00351 0.00000 -0.00352 -1.09432 D35 0.91862 -0.00022 -0.00046 0.00000 -0.00046 0.91816 D36 3.06721 -0.00065 -0.00315 0.00000 -0.00314 3.06407 D37 -1.20655 -0.00002 -0.00009 0.00000 -0.00008 -1.20663 D38 0.10678 -0.00026 0.03159 0.00000 0.03162 0.13840 D39 -3.04581 0.00005 0.07782 0.00000 0.07790 -2.96791 D40 -2.99132 -0.00083 0.02904 0.00000 0.02904 -2.96228 D41 0.13926 -0.00052 0.07526 0.00000 0.07532 0.21459 D42 -3.06616 -0.00206 -0.01248 0.00000 -0.01249 -3.07865 D43 -0.02090 0.00165 0.04964 0.00000 0.04963 0.02872 D44 0.02816 -0.00144 -0.00982 0.00000 -0.00981 0.01835 D45 3.07341 0.00227 0.05230 0.00000 0.05231 3.12573 D46 -3.13429 -0.00219 0.01987 0.00000 0.01988 -3.11441 D47 -0.14524 0.00501 0.14013 0.00000 0.14012 -0.00512 D48 0.01945 -0.00253 -0.03131 0.00000 -0.03130 -0.01185 D49 3.00850 0.00467 0.08896 0.00000 0.08894 3.09744 D50 0.09918 0.00027 0.00383 0.00000 0.00384 0.10303 D51 -1.83953 -0.00080 -0.00148 0.00000 -0.00148 -1.84100 Item Value Threshold Converged? Maximum Force 0.009306 0.000450 NO RMS Force 0.001776 0.000300 NO Maximum Displacement 0.124394 0.001800 NO RMS Displacement 0.027269 0.001200 NO Predicted change in Energy=-2.319083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.436445 0.608991 -0.212593 2 6 0 -2.984275 0.373339 0.136470 3 6 0 -3.792711 2.884214 0.231047 4 6 0 -4.843936 1.888160 -0.131548 5 6 0 -2.082416 1.316309 -0.663107 6 6 0 -2.609420 2.708669 -0.690825 7 1 0 -4.155233 3.928004 0.271803 8 1 0 -2.671569 -0.690193 0.110940 9 6 0 -2.135551 3.688921 -1.462124 10 6 0 -0.942862 0.900859 -1.211107 11 1 0 -5.852837 2.236226 -0.315214 12 1 0 -5.057170 -0.235313 -0.474519 13 1 0 -1.304552 3.562089 -2.141489 14 1 0 -0.258244 1.561022 -1.733911 15 1 0 -2.560380 4.680462 -1.492819 16 1 0 -0.589104 -0.118089 -1.156020 17 16 0 -3.175907 2.355632 1.924824 18 8 0 -2.839639 0.736023 1.530717 19 8 0 -1.959448 3.109770 2.185565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512011 0.000000 3 C 2.405796 2.639510 0.000000 4 C 1.344950 2.413474 1.492874 0.000000 5 C 2.498943 1.530315 2.486554 2.869767 0.000000 6 C 2.824071 2.505734 1.510246 2.445218 1.489016 7 H 3.365943 3.745011 1.105703 2.190427 3.462886 8 H 2.215252 1.108845 3.748036 3.380219 2.229866 9 C 4.042451 3.777422 2.502112 3.514047 2.504104 10 C 3.645181 2.502321 3.759675 4.166365 1.330973 11 H 2.159767 3.450075 2.227647 1.082943 3.896582 12 H 1.080164 2.245142 3.439206 2.161536 3.360396 13 H 4.717010 4.263648 3.504195 4.401039 2.798967 14 H 4.547322 3.512856 4.254922 4.868589 2.129345 15 H 4.662132 4.624455 2.777924 3.855469 3.497771 16 H 4.027497 2.765660 4.604442 4.814372 2.128484 17 S 3.034512 2.676643 1.878490 2.688776 2.995547 18 O 2.367500 1.447890 2.685556 2.847411 2.392276 19 O 4.259175 3.568910 2.689213 3.896359 3.368465 6 7 8 9 10 6 C 0.000000 7 H 2.191568 0.000000 8 H 3.492700 4.853337 0.000000 9 C 1.334297 2.672598 4.683854 0.000000 10 C 2.513223 4.656389 2.695864 3.042829 0.000000 11 H 3.299098 2.467502 4.343501 4.152583 5.166594 12 H 3.834750 4.324778 2.498153 4.991076 4.331395 13 H 2.129655 3.752900 5.002407 1.080824 2.842284 14 H 2.816585 4.981166 3.780950 2.850632 1.085284 15 H 2.129218 2.494723 5.606099 1.079156 4.120817 16 H 3.505516 5.579142 2.503827 4.120500 1.080016 17 S 2.699474 2.482722 3.580724 3.785686 4.115449 18 O 2.979863 3.674832 2.019433 4.262915 3.338044 19 O 2.976065 3.025468 4.387586 3.697575 4.177334 11 12 13 14 15 11 H 0.000000 12 H 2.601340 0.000000 13 H 5.077410 5.592960 0.000000 14 H 5.811031 5.276607 2.294592 0.000000 15 H 4.266300 5.606759 1.802397 3.884439 0.000000 16 H 5.827233 4.521261 3.876432 1.806333 5.198602 17 S 3.492561 4.001124 4.635991 4.746631 4.178994 18 O 3.838937 3.143551 4.881418 4.242879 4.977786 19 O 4.709082 5.278401 4.399645 4.544778 4.044589 16 17 18 19 16 H 0.000000 17 S 4.722547 0.000000 18 O 3.607350 1.700449 0.000000 19 O 4.843873 1.454814 2.615002 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038856 1.895591 0.908257 2 6 0 0.308431 1.456462 -0.496284 3 6 0 -0.402951 -0.468772 1.163361 4 6 0 -0.428719 0.909719 1.735876 5 6 0 1.312939 0.302471 -0.462632 6 6 0 0.955737 -0.723873 0.555303 7 1 0 -0.711499 -1.258005 1.873634 8 1 0 0.583809 2.283151 -1.182060 9 6 0 1.744255 -1.732271 0.931761 10 6 0 2.344810 0.245425 -1.301367 11 1 0 -0.742701 1.043172 2.763675 12 1 0 0.016631 2.944741 1.159174 13 1 0 2.727362 -1.905113 0.517264 14 1 0 3.038250 -0.588700 -1.336262 15 1 0 1.478063 -2.441041 1.700763 16 1 0 2.561212 1.006688 -2.036270 17 16 0 -1.589124 -0.420278 -0.292444 18 8 0 -0.913494 0.932741 -1.069870 19 8 0 -1.373884 -1.641362 -1.053437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3351441 1.1116458 0.9968477 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8947540085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001541 0.002573 0.000784 Ang= 0.36 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.003684 -0.004566 -0.002180 Ang= -0.72 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) = -0.318356852249E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001116362 0.002686859 -0.001470255 2 6 0.001826834 0.001066896 0.000975211 3 6 -0.000241965 0.001168350 -0.000758898 4 6 0.000949581 -0.002816882 0.000367890 5 6 -0.005226243 0.001240598 0.001914471 6 6 0.001350666 -0.003870521 0.000205659 7 1 0.000155564 -0.000478122 0.000150345 8 1 0.000099488 0.000555269 -0.000126761 9 6 -0.001559527 -0.000704506 -0.001823338 10 6 0.003007150 0.001650584 -0.001233388 11 1 0.000185725 -0.000080630 0.000088523 12 1 0.000250029 0.000116625 0.000233820 13 1 0.000586739 0.000406076 0.000879797 14 1 -0.001191317 -0.000995388 -0.000062243 15 1 0.000968709 0.000812225 0.000931147 16 1 0.000154303 -0.000593706 -0.000160131 17 16 -0.001261483 -0.000244697 -0.000360437 18 8 0.000003326 -0.000256082 0.000071847 19 8 0.001058784 0.000337052 0.000176743 ------------------------------------------------------------------- Cartesian Forces: Max 0.005226243 RMS 0.001366282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003076439 RMS 0.000659430 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 11 14 13 16 15 17 ITU= 0 -1 0 -1 0 -1 1 1 1 0 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.00262 0.00414 0.00442 0.00478 Eigenvalues --- 0.00804 0.01217 0.01784 0.02031 0.03280 Eigenvalues --- 0.04238 0.04690 0.04935 0.06874 0.07577 Eigenvalues --- 0.07927 0.08987 0.10382 0.11886 0.12162 Eigenvalues --- 0.13101 0.14778 0.15542 0.15988 0.16036 Eigenvalues --- 0.16039 0.16094 0.17872 0.20574 0.22063 Eigenvalues --- 0.22186 0.25536 0.26653 0.27618 0.28371 Eigenvalues --- 0.29653 0.29828 0.31164 0.31453 0.33018 Eigenvalues --- 0.35522 0.36604 0.37140 0.37146 0.37228 Eigenvalues --- 0.37249 0.42290 0.60047 0.65202 0.74407 Eigenvalues --- 0.78763 RFO step: Lambda=-1.75792114D-03 EMin= 2.01919376D-03 Quartic linear search produced a step of 0.00027. Iteration 1 RMS(Cart)= 0.11298591 RMS(Int)= 0.00697286 Iteration 2 RMS(Cart)= 0.00935862 RMS(Int)= 0.00160060 Iteration 3 RMS(Cart)= 0.00009023 RMS(Int)= 0.00159866 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00159866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85729 0.00042 0.00000 0.00339 0.00302 2.86031 R2 2.54159 -0.00263 0.00000 0.00617 0.00562 2.54721 R3 2.04121 -0.00029 0.00000 0.00480 0.00480 2.04601 R4 2.89188 -0.00187 0.00000 -0.01724 -0.01745 2.87443 R5 2.09541 -0.00050 0.00000 -0.00898 -0.00898 2.08644 R6 2.73612 -0.00022 0.00000 -0.00684 -0.00687 2.72925 R7 2.82112 -0.00013 0.00000 -0.00043 -0.00053 2.82060 R8 2.85395 -0.00046 0.00000 0.00431 0.00483 2.85878 R9 2.08948 -0.00050 0.00000 -0.00860 -0.00860 2.08087 R10 3.54983 -0.00014 0.00000 0.00532 0.00540 3.55524 R11 2.04646 -0.00021 0.00000 0.00268 0.00268 2.04915 R12 2.81383 -0.00308 0.00000 -0.06496 -0.06455 2.74928 R13 2.51517 0.00227 0.00000 0.01554 0.01554 2.53071 R14 2.52146 0.00038 0.00000 0.00436 0.00436 2.52582 R15 2.04246 -0.00015 0.00000 -0.01018 -0.01018 2.03228 R16 2.03931 0.00034 0.00000 0.00312 0.00312 2.04243 R17 2.05089 -0.00133 0.00000 0.00566 0.00566 2.05655 R18 2.04093 0.00060 0.00000 0.02545 0.02545 2.06638 R19 3.21338 -0.00024 0.00000 0.00315 0.00328 3.21666 R20 2.74920 0.00109 0.00000 -0.01179 -0.01179 2.73741 A1 2.01010 0.00015 0.00000 -0.00311 -0.00347 2.00663 A2 2.07839 -0.00024 0.00000 -0.00805 -0.00800 2.07038 A3 2.19434 0.00008 0.00000 0.01177 0.01182 2.20616 A4 1.92767 -0.00087 0.00000 -0.03122 -0.03085 1.89682 A5 1.99876 0.00024 0.00000 0.00166 0.00139 2.00014 A6 1.85376 0.00032 0.00000 -0.00360 -0.00304 1.85073 A7 1.99631 0.00001 0.00000 0.01960 0.01989 2.01620 A8 1.86493 0.00065 0.00000 0.02594 0.02484 1.88977 A9 1.80725 -0.00021 0.00000 -0.00975 -0.00984 1.79741 A10 1.90276 -0.00057 0.00000 0.00419 0.00404 1.90680 A11 1.99098 0.00027 0.00000 -0.00617 -0.00642 1.98456 A12 1.83638 0.00017 0.00000 -0.00006 0.00015 1.83652 A13 1.97046 0.00036 0.00000 0.00002 0.00013 1.97059 A14 1.83425 0.00004 0.00000 -0.00351 -0.00345 1.83080 A15 1.91777 -0.00030 0.00000 0.00575 0.00583 1.92359 A16 2.02179 0.00005 0.00000 -0.00189 -0.00203 2.01977 A17 2.18674 -0.00003 0.00000 0.01029 0.01021 2.19695 A18 2.07461 -0.00002 0.00000 -0.00863 -0.00871 2.06590 A19 1.95772 0.00064 0.00000 0.03202 0.03160 1.98932 A20 2.12628 0.00083 0.00000 0.00187 0.00201 2.12829 A21 2.19844 -0.00147 0.00000 -0.03444 -0.03428 2.16416 A22 1.95480 0.00015 0.00000 -0.00203 -0.00413 1.95067 A23 2.14804 -0.00033 0.00000 -0.00268 -0.00511 2.14293 A24 2.17978 0.00019 0.00000 0.00873 0.00608 2.18586 A25 2.15339 -0.00003 0.00000 0.01630 0.00867 2.16206 A26 2.15513 0.00030 0.00000 0.00689 -0.00074 2.15439 A27 1.97427 -0.00022 0.00000 -0.01709 -0.02487 1.94940 A28 2.15144 0.00004 0.00000 0.02122 0.01671 2.16815 A29 2.15788 0.00005 0.00000 -0.01731 -0.02182 2.13605 A30 1.97343 -0.00007 0.00000 0.00101 -0.00355 1.96988 A31 1.69508 -0.00010 0.00000 -0.00611 -0.00632 1.68876 A32 1.86533 0.00016 0.00000 -0.00558 -0.00562 1.85971 A33 1.94971 -0.00033 0.00000 -0.00873 -0.00874 1.94098 A34 2.02863 -0.00049 0.00000 0.00489 0.00440 2.03304 D1 -0.90382 -0.00042 0.00000 0.00179 0.00264 -0.90119 D2 3.09533 0.00016 0.00000 0.00153 0.00175 3.09707 D3 1.11216 0.00009 0.00000 0.01477 0.01486 1.12702 D4 2.26487 -0.00027 0.00000 -0.02140 -0.02061 2.24426 D5 -0.01916 0.00031 0.00000 -0.02166 -0.02150 -0.04067 D6 -2.00233 0.00024 0.00000 -0.00843 -0.00839 -2.01072 D7 0.04435 0.00025 0.00000 -0.01928 -0.01890 0.02545 D8 -3.10732 0.00008 0.00000 -0.04569 -0.04592 3.12994 D9 -3.12642 0.00009 0.00000 0.00532 0.00608 -3.12034 D10 0.00509 -0.00009 0.00000 -0.02110 -0.02095 -0.01585 D11 0.77194 0.00047 0.00000 0.06449 0.06501 0.83695 D12 -2.40863 0.00040 0.00000 0.04928 0.04909 -2.35953 D13 3.05726 0.00002 0.00000 0.05539 0.05588 3.11314 D14 -0.12330 -0.00006 0.00000 0.04017 0.03996 -0.08334 D15 -1.23704 0.00018 0.00000 0.07029 0.07107 -1.16597 D16 1.86558 0.00010 0.00000 0.05507 0.05516 1.92074 D17 -1.07696 0.00017 0.00000 0.00427 0.00407 -1.07290 D18 0.98111 -0.00036 0.00000 -0.02084 -0.02104 0.96007 D19 3.09484 -0.00016 0.00000 0.00874 0.00856 3.10339 D20 0.90321 -0.00032 0.00000 0.00387 0.00367 0.90688 D21 -2.22899 -0.00015 0.00000 0.02837 0.02844 -2.20055 D22 3.12354 -0.00009 0.00000 0.00257 0.00219 3.12573 D23 -0.00865 0.00007 0.00000 0.02708 0.02696 0.01831 D24 -1.05655 -0.00019 0.00000 0.00609 0.00579 -1.05077 D25 2.09444 -0.00003 0.00000 0.03059 0.03056 2.12499 D26 -0.97451 0.00018 0.00000 0.05190 0.05140 -0.92311 D27 2.13255 0.00042 0.00001 0.17498 0.17408 2.30663 D28 3.07674 0.00000 0.00000 0.05671 0.05659 3.13334 D29 -0.09938 0.00024 0.00001 0.17979 0.17927 0.07990 D30 0.98665 0.00014 0.00000 0.05195 0.05164 1.03829 D31 -2.18947 0.00038 0.00001 0.17502 0.17432 -2.01515 D32 0.91343 -0.00004 0.00000 0.01206 0.01208 0.92551 D33 2.92591 -0.00039 0.00000 -0.00137 -0.00134 2.92457 D34 -1.09432 0.00051 0.00000 0.00889 0.00897 -1.08535 D35 0.91816 0.00016 0.00000 -0.00454 -0.00445 0.91370 D36 3.06407 0.00022 0.00000 0.00784 0.00772 3.07179 D37 -1.20663 -0.00013 0.00000 -0.00559 -0.00571 -1.21234 D38 0.13840 -0.00046 0.00000 -0.08373 -0.08407 0.05433 D39 -2.96791 -0.00069 -0.00001 -0.20920 -0.21010 3.10517 D40 -2.96228 -0.00044 0.00000 -0.06882 -0.06880 -3.03108 D41 0.21459 -0.00067 -0.00001 -0.19429 -0.19483 0.01976 D42 -3.07865 -0.00068 0.00000 -0.11507 -0.11471 3.08983 D43 0.02872 0.00018 -0.00001 0.07470 0.07452 0.10325 D44 0.01835 -0.00071 0.00000 -0.13078 -0.13061 -0.11226 D45 3.12573 0.00014 -0.00001 0.05899 0.05862 -3.09884 D46 -3.11441 -0.00109 0.00000 -0.22606 -0.22565 2.94312 D47 -0.00512 0.00115 -0.00002 0.02314 0.02229 0.01717 D48 -0.01185 -0.00082 0.00000 -0.08718 -0.08635 -0.09820 D49 3.09744 0.00142 -0.00001 0.16202 0.16160 -3.02415 D50 0.10303 0.00000 0.00000 -0.01260 -0.01264 0.09038 D51 -1.84100 -0.00003 0.00000 -0.00094 -0.00098 -1.84198 Item Value Threshold Converged? Maximum Force 0.003076 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.471357 0.001800 NO RMS Displacement 0.115817 0.001200 NO Predicted change in Energy=-1.204261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.420538 0.560913 -0.162158 2 6 0 -2.958504 0.381216 0.185956 3 6 0 -3.828615 2.868540 0.178022 4 6 0 -4.856864 1.836159 -0.145610 5 6 0 -2.131982 1.314899 -0.685128 6 6 0 -2.631155 2.680792 -0.727192 7 1 0 -4.216945 3.898884 0.166905 8 1 0 -2.618369 -0.668812 0.213808 9 6 0 -2.057880 3.691424 -1.387869 10 6 0 -1.011154 0.908148 -1.294837 11 1 0 -5.863809 2.166308 -0.375623 12 1 0 -5.010579 -0.317155 -0.392575 13 1 0 -1.110841 3.617431 -1.892058 14 1 0 -0.417218 1.529693 -1.962125 15 1 0 -2.392920 4.716436 -1.315490 16 1 0 -0.680667 -0.134070 -1.278492 17 16 0 -3.208611 2.426054 1.898277 18 8 0 -2.820706 0.803506 1.560203 19 8 0 -2.014345 3.214728 2.122074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513611 0.000000 3 C 2.406499 2.635135 0.000000 4 C 1.347927 2.414657 1.492596 0.000000 5 C 2.465660 1.521082 2.457111 2.826264 0.000000 6 C 2.831085 2.495806 1.512803 2.450596 1.454856 7 H 3.360325 3.736044 1.101151 2.182200 3.427829 8 H 2.213907 1.104095 3.738828 3.378597 2.231539 9 C 4.109089 3.774324 2.502930 3.580436 2.479356 10 C 3.609353 2.502514 3.735042 4.119637 1.339196 11 H 2.169307 3.455825 2.222986 1.084363 3.840212 12 H 1.082702 2.243531 3.445471 2.172874 3.321973 13 H 4.825863 4.266743 3.497481 4.500633 2.793039 14 H 4.494995 3.520140 4.243863 4.806672 2.148784 15 H 4.765478 4.622592 2.776062 3.966816 3.469279 16 H 3.964320 2.756568 4.587666 4.754560 2.134926 17 S 3.031981 2.678798 1.881350 2.691132 3.011275 18 O 2.363227 1.444254 2.681543 2.849932 2.403618 19 O 4.248554 3.559322 2.681559 3.888799 3.391692 6 7 8 9 10 6 C 0.000000 7 H 2.190407 0.000000 8 H 3.479295 4.839576 0.000000 9 C 1.336606 2.668693 4.678800 0.000000 10 C 2.467568 4.621503 2.710341 2.975049 0.000000 11 H 3.292165 2.451187 4.349507 4.223236 5.096683 12 H 3.842045 4.326414 2.492796 5.077178 4.279116 13 H 2.132033 3.737168 5.007913 1.075437 2.776117 14 H 2.784171 4.958201 3.796469 2.773918 1.088279 15 H 2.132298 2.488564 5.602720 1.080805 4.051267 16 H 3.468686 5.555101 2.503517 4.067319 1.093484 17 S 2.700266 2.486688 3.572676 3.704606 4.162792 18 O 2.965183 3.670441 2.005352 4.196797 3.381817 19 O 2.963757 3.023608 4.369004 3.542434 4.242875 11 12 13 14 15 11 H 0.000000 12 H 2.626000 0.000000 13 H 5.195772 5.739109 0.000000 14 H 5.708557 5.193582 2.201062 0.000000 15 H 4.408353 5.748125 1.784368 3.804847 0.000000 16 H 5.742114 4.423404 3.825608 1.817929 5.143985 17 S 3.505448 4.002535 4.492957 4.847478 4.029827 18 O 3.855532 3.140822 4.770736 4.325610 4.874796 19 O 4.707021 5.270206 4.134216 4.697961 3.770318 16 17 18 19 16 H 0.000000 17 S 4.799645 0.000000 18 O 3.676548 1.702183 0.000000 19 O 4.955501 1.448573 2.603826 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003009 1.947369 0.811806 2 6 0 0.366261 1.422550 -0.559041 3 6 0 -0.432859 -0.392173 1.176507 4 6 0 -0.426562 1.011349 1.684374 5 6 0 1.340279 0.266245 -0.391888 6 6 0 0.925241 -0.718444 0.595400 7 1 0 -0.769301 -1.130772 1.920692 8 1 0 0.670020 2.199609 -1.282184 9 6 0 1.589010 -1.839925 0.892395 10 6 0 2.441334 0.152716 -1.145702 11 1 0 -0.724485 1.188812 2.711794 12 1 0 0.088453 3.009190 1.002633 13 1 0 2.463916 -2.176184 0.365106 14 1 0 3.186053 -0.631952 -1.027207 15 1 0 1.203433 -2.602751 1.553884 16 1 0 2.749646 0.927873 -1.852655 17 16 0 -1.599731 -0.378370 -0.299195 18 8 0 -0.855351 0.906599 -1.131168 19 8 0 -1.403424 -1.635103 -0.992338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3501578 1.1351051 0.9830078 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 353.5034664589 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: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999625 0.012971 0.013380 0.020052 Ang= 3.14 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) = -0.291242638495E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9992 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 -0.004531641 0.004279845 -0.003075907 2 6 -0.004256046 0.000701290 0.003145299 3 6 -0.003261351 0.000173507 -0.003638423 4 6 0.001224801 -0.006565975 -0.000627937 5 6 0.018882493 -0.017035458 -0.004674717 6 6 -0.005142585 0.018410915 0.006100988 7 1 -0.000288346 0.001677676 0.000595471 8 1 0.001511734 -0.001605405 -0.001254123 9 6 0.003289881 0.005574657 0.011291552 10 6 -0.006910707 -0.010164431 -0.009063018 11 1 0.000468821 -0.001588669 0.001331595 12 1 0.000114214 0.002158027 0.000793761 13 1 -0.000628856 -0.002467235 -0.006443007 14 1 -0.000468512 -0.000654436 0.005796995 15 1 -0.003165624 -0.000737468 -0.003271034 16 1 0.001311009 0.006502481 0.002791606 17 16 -0.005022304 -0.003721580 -0.004162478 18 8 0.001028772 0.001025068 0.002279428 19 8 0.005844246 0.004037190 0.002083951 ------------------------------------------------------------------- Cartesian Forces: Max 0.018882493 RMS 0.005793049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020781395 RMS 0.003032180 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 14 13 16 15 18 17 DE= 2.71D-03 DEPred=-1.20D-03 R=-2.25D+00 Trust test=-2.25D+00 RLast= 5.99D-01 DXMaxT set to 1.46D-01 ITU= -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.80371. Iteration 1 RMS(Cart)= 0.09304733 RMS(Int)= 0.00439595 Iteration 2 RMS(Cart)= 0.00569176 RMS(Int)= 0.00025201 Iteration 3 RMS(Cart)= 0.00003061 RMS(Int)= 0.00025052 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86031 0.00318 -0.00243 0.00000 -0.00237 2.85794 R2 2.54721 -0.00531 -0.00452 0.00000 -0.00444 2.54277 R3 2.04601 -0.00198 -0.00385 0.00000 -0.00385 2.04216 R4 2.87443 0.00218 0.01402 0.00000 0.01406 2.88849 R5 2.08644 0.00196 0.00721 0.00000 0.00721 2.09365 R6 2.72925 0.00199 0.00552 0.00000 0.00553 2.73477 R7 2.82060 0.00213 0.00042 0.00000 0.00044 2.82103 R8 2.85878 -0.00070 -0.00388 0.00000 -0.00397 2.85482 R9 2.08087 0.00167 0.00691 0.00000 0.00691 2.08779 R10 3.55524 -0.00081 -0.00434 0.00000 -0.00436 3.55088 R11 2.04915 -0.00120 -0.00216 0.00000 -0.00216 2.04699 R12 2.74928 0.02078 0.05188 0.00000 0.05182 2.80110 R13 2.53071 -0.00355 -0.01249 0.00000 -0.01249 2.51822 R14 2.52582 0.00080 -0.00351 0.00000 -0.00351 2.52231 R15 2.03228 0.00264 0.00818 0.00000 0.00818 2.04046 R16 2.04243 0.00006 -0.00251 0.00000 -0.00251 2.03992 R17 2.05655 -0.00418 -0.00455 0.00000 -0.00455 2.05200 R18 2.06638 -0.00576 -0.02046 0.00000 -0.02046 2.04593 R19 3.21666 0.00047 -0.00263 0.00000 -0.00265 3.21401 R20 2.73741 0.00734 0.00948 0.00000 0.00948 2.74688 A1 2.00663 0.00166 0.00279 0.00000 0.00284 2.00947 A2 2.07038 0.00023 0.00643 0.00000 0.00643 2.07681 A3 2.20616 -0.00190 -0.00950 0.00000 -0.00951 2.19665 A4 1.89682 0.00189 0.02480 0.00000 0.02474 1.92156 A5 2.00014 0.00063 -0.00111 0.00000 -0.00107 1.99907 A6 1.85073 -0.00129 0.00244 0.00000 0.00235 1.85308 A7 2.01620 -0.00281 -0.01599 0.00000 -0.01603 2.00016 A8 1.88977 0.00045 -0.01996 0.00000 -0.01979 1.86998 A9 1.79741 0.00113 0.00791 0.00000 0.00792 1.80533 A10 1.90680 0.00134 -0.00324 0.00000 -0.00322 1.90358 A11 1.98456 0.00083 0.00516 0.00000 0.00520 1.98976 A12 1.83652 -0.00108 -0.00012 0.00000 -0.00015 1.83637 A13 1.97059 -0.00077 -0.00010 0.00000 -0.00012 1.97047 A14 1.83080 -0.00080 0.00277 0.00000 0.00276 1.83356 A15 1.92359 0.00032 -0.00468 0.00000 -0.00469 1.91890 A16 2.01977 0.00188 0.00163 0.00000 0.00165 2.02142 A17 2.19695 -0.00212 -0.00820 0.00000 -0.00819 2.18876 A18 2.06590 0.00027 0.00700 0.00000 0.00701 2.07291 A19 1.98932 -0.00555 -0.02540 0.00000 -0.02534 1.96398 A20 2.12829 -0.00129 -0.00161 0.00000 -0.00163 2.12666 A21 2.16416 0.00686 0.02755 0.00000 0.02753 2.19169 A22 1.95067 -0.00023 0.00332 0.00000 0.00365 1.95432 A23 2.14293 -0.00228 0.00411 0.00000 0.00450 2.14744 A24 2.18586 0.00269 -0.00489 0.00000 -0.00449 2.18137 A25 2.16206 0.00007 -0.00697 0.00000 -0.00576 2.15630 A26 2.15439 0.00028 0.00059 0.00000 0.00180 2.15619 A27 1.94940 0.00112 0.01999 0.00000 0.02119 1.97060 A28 2.16815 -0.00128 -0.01343 0.00000 -0.01272 2.15543 A29 2.13605 0.00220 0.01754 0.00000 0.01825 2.15431 A30 1.96988 -0.00009 0.00285 0.00000 0.00357 1.97344 A31 1.68876 0.00176 0.00508 0.00000 0.00511 1.69387 A32 1.85971 0.00100 0.00452 0.00000 0.00452 1.86423 A33 1.94098 0.00115 0.00702 0.00000 0.00703 1.94800 A34 2.03304 -0.00022 -0.00354 0.00000 -0.00346 2.02957 D1 -0.90119 -0.00213 -0.00212 0.00000 -0.00225 -0.90344 D2 3.09707 -0.00047 -0.00140 0.00000 -0.00144 3.09563 D3 1.12702 -0.00136 -0.01194 0.00000 -0.01196 1.11507 D4 2.24426 -0.00087 0.01657 0.00000 0.01644 2.26070 D5 -0.04067 0.00079 0.01728 0.00000 0.01726 -0.02341 D6 -2.01072 -0.00009 0.00674 0.00000 0.00674 -2.00398 D7 0.02545 0.00030 0.01519 0.00000 0.01513 0.04058 D8 3.12994 0.00140 0.03691 0.00000 0.03694 -3.11630 D9 -3.12034 -0.00107 -0.00488 0.00000 -0.00500 -3.12535 D10 -0.01585 0.00003 0.01684 0.00000 0.01681 0.00096 D11 0.83695 -0.00042 -0.05225 0.00000 -0.05233 0.78462 D12 -2.35953 0.00016 -0.03946 0.00000 -0.03943 -2.39896 D13 3.11314 -0.00020 -0.04491 0.00000 -0.04499 3.06815 D14 -0.08334 0.00039 -0.03212 0.00000 -0.03208 -0.11543 D15 -1.16597 -0.00013 -0.05712 0.00000 -0.05725 -1.22322 D16 1.92074 0.00046 -0.04433 0.00000 -0.04434 1.87639 D17 -1.07290 0.00153 -0.00327 0.00000 -0.00324 -1.07613 D18 0.96007 0.00329 0.01691 0.00000 0.01695 0.97701 D19 3.10339 0.00085 -0.00688 0.00000 -0.00685 3.09655 D20 0.90688 0.00016 -0.00295 0.00000 -0.00292 0.90396 D21 -2.20055 -0.00079 -0.02286 0.00000 -0.02287 -2.22342 D22 3.12573 0.00086 -0.00176 0.00000 -0.00170 3.12403 D23 0.01831 -0.00009 -0.02167 0.00000 -0.02165 -0.00334 D24 -1.05077 0.00101 -0.00465 0.00000 -0.00460 -1.05537 D25 2.12499 0.00006 -0.02456 0.00000 -0.02456 2.10044 D26 -0.92311 0.00226 -0.04131 0.00000 -0.04123 -0.96434 D27 2.30663 -0.00005 -0.13991 0.00000 -0.13977 2.16686 D28 3.13334 0.00067 -0.04549 0.00000 -0.04546 3.08787 D29 0.07990 -0.00163 -0.14408 0.00000 -0.14401 -0.06411 D30 1.03829 0.00121 -0.04150 0.00000 -0.04145 0.99684 D31 -2.01515 -0.00109 -0.14010 0.00000 -0.13999 -2.15514 D32 0.92551 -0.00215 -0.00971 0.00000 -0.00971 0.91580 D33 2.92457 0.00003 0.00108 0.00000 0.00108 2.92564 D34 -1.08535 -0.00285 -0.00721 0.00000 -0.00722 -1.09258 D35 0.91370 -0.00067 0.00358 0.00000 0.00357 0.91727 D36 3.07179 -0.00163 -0.00620 0.00000 -0.00618 3.06560 D37 -1.21234 0.00055 0.00459 0.00000 0.00461 -1.20773 D38 0.05433 -0.00108 0.06757 0.00000 0.06762 0.12195 D39 3.10517 0.00098 0.16886 0.00000 0.16900 -3.00901 D40 -3.03108 -0.00138 0.05530 0.00000 0.05529 -2.97579 D41 0.01976 0.00069 0.15658 0.00000 0.15667 0.17643 D42 3.08983 0.00334 0.09219 0.00000 0.09217 -3.10118 D43 0.10325 -0.00375 -0.05989 0.00000 -0.05991 0.04334 D44 -0.11226 0.00356 0.10497 0.00000 0.10499 -0.00727 D45 -3.09884 -0.00354 -0.04711 0.00000 -0.04710 3.13725 D46 2.94312 0.00651 0.18136 0.00000 0.18139 3.12451 D47 0.01717 -0.00261 -0.01791 0.00000 -0.01787 -0.00070 D48 -0.09820 0.00409 0.06940 0.00000 0.06935 -0.02885 D49 -3.02415 -0.00504 -0.12988 0.00000 -0.12991 3.12913 D50 0.09038 0.00075 0.01016 0.00000 0.01017 0.10055 D51 -1.84198 -0.00148 0.00079 0.00000 0.00079 -1.84119 Item Value Threshold Converged? Maximum Force 0.020781 0.000450 NO RMS Force 0.003032 0.000300 NO Maximum Displacement 0.384670 0.001800 NO RMS Displacement 0.093112 0.001200 NO Predicted change in Energy=-1.707768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.434017 0.598789 -0.202200 2 6 0 -2.979768 0.373970 0.146847 3 6 0 -3.800220 2.880880 0.221080 4 6 0 -4.847073 1.877579 -0.133908 5 6 0 -2.092601 1.315573 -0.667218 6 6 0 -2.614206 2.702711 -0.697533 7 1 0 -4.167750 3.922320 0.251572 8 1 0 -2.661750 -0.687215 0.131989 9 6 0 -2.120182 3.689827 -1.447933 10 6 0 -0.956356 0.902170 -1.227426 11 1 0 -5.855670 2.222462 -0.326668 12 1 0 -5.048923 -0.252276 -0.457955 13 1 0 -1.263807 3.575707 -2.095616 14 1 0 -0.288119 1.555820 -1.779982 15 1 0 -2.525838 4.690114 -1.460072 16 1 0 -0.605946 -0.121138 -1.180469 17 16 0 -3.182659 2.369097 1.920345 18 8 0 -2.836376 0.748593 1.537323 19 8 0 -1.970438 3.130112 2.173915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512355 0.000000 3 C 2.405993 2.638797 0.000000 4 C 1.345578 2.413813 1.492826 0.000000 5 C 2.492439 1.528523 2.480972 2.861361 0.000000 6 C 2.825519 2.503926 1.510703 2.446265 1.482277 7 H 3.364916 3.743401 1.104810 2.188844 3.456233 8 H 2.215044 1.107913 3.746378 3.380016 2.230206 9 C 4.057117 3.778507 2.502504 3.528008 2.499472 10 C 3.638304 2.502362 3.755133 4.157509 1.332587 11 H 2.161690 3.451370 2.226750 1.083221 3.885758 12 H 1.080662 2.244854 3.440496 2.163800 3.352876 13 H 4.743132 4.268990 3.504748 4.423996 2.799183 14 H 4.538037 3.514884 4.253809 4.857690 2.133569 15 H 4.686398 4.627886 2.779145 3.880360 3.493399 16 H 4.016147 2.764404 4.602156 4.803886 2.130190 17 S 3.033988 2.677124 1.879044 2.689205 2.998937 18 O 2.366609 1.447179 2.684797 2.847898 2.394716 19 O 4.257081 3.567082 2.687710 3.894858 3.373353 6 7 8 9 10 6 C 0.000000 7 H 2.191288 0.000000 8 H 3.490267 4.850788 0.000000 9 C 1.334750 2.671124 4.684864 0.000000 10 C 2.504237 4.649924 2.698614 3.028886 0.000000 11 H 3.297767 2.464336 4.344849 4.167045 5.153428 12 H 3.836299 4.325175 2.497158 5.009766 4.321335 13 H 2.130806 3.749976 5.008889 1.079767 2.827734 14 H 2.810292 4.977858 3.784304 2.832084 1.085872 15 H 2.130503 2.493012 5.609705 1.079480 4.106813 16 H 3.498637 5.575548 2.503861 4.109490 1.082659 17 S 2.699579 2.483488 3.579191 3.770740 4.125138 18 O 2.976998 3.673996 2.016681 4.251534 3.346923 19 O 2.973605 3.025091 4.383989 3.667900 4.190610 11 12 13 14 15 11 H 0.000000 12 H 2.606224 0.000000 13 H 5.103495 5.626943 0.000000 14 H 5.792595 5.261389 2.265289 0.000000 15 H 4.296707 5.638919 1.799595 3.864392 0.000000 16 H 5.812146 4.503250 3.864833 1.809038 5.187707 17 S 3.495077 4.001356 4.611491 4.767830 4.152800 18 O 3.842250 3.142966 4.864544 4.260251 4.961491 19 O 4.708692 5.276775 4.350492 4.576232 3.993487 16 17 18 19 16 H 0.000000 17 S 4.738752 0.000000 18 O 3.621829 1.700779 0.000000 19 O 4.866658 1.453589 2.612801 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038679 1.905814 0.890641 2 6 0 0.315813 1.451803 -0.507726 3 6 0 -0.408971 -0.455564 1.165561 4 6 0 -0.433091 0.927727 1.726324 5 6 0 1.318220 0.299443 -0.447510 6 6 0 0.951058 -0.720399 0.563559 7 1 0 -0.721478 -1.236451 1.881913 8 1 0 0.595007 2.270251 -1.200304 9 6 0 1.718724 -1.750764 0.924938 10 6 0 2.365232 0.234554 -1.269303 11 1 0 -0.745365 1.068298 2.753988 12 1 0 0.020379 2.957857 1.130533 13 1 0 2.685117 -1.956474 0.489433 14 1 0 3.072907 -0.589028 -1.274440 15 1 0 1.432339 -2.474408 1.673000 16 1 0 2.599093 0.999409 -1.999000 17 16 0 -1.590102 -0.416181 -0.295324 18 8 0 -0.904061 0.926417 -1.082361 19 8 0 -1.374214 -1.643446 -1.043744 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3377603 1.1161280 0.9937818 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9940704384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002212 0.003050 0.002578 Ang= 0.52 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 -0.010725 -0.010340 -0.017489 Ang= -2.63 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) = -0.320076377962E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001774931 0.003075707 -0.001767592 2 6 0.000613173 0.001060623 0.001358235 3 6 -0.000841710 0.000905924 -0.001349138 4 6 0.001016124 -0.003599740 0.000147955 5 6 -0.000492667 -0.002129538 0.000776703 6 6 0.000229156 0.000334454 0.001203710 7 1 0.000074603 -0.000064422 0.000251986 8 1 0.000361964 0.000141729 -0.000357973 9 6 -0.000351514 0.000717677 0.000604390 10 6 0.001173526 -0.000531134 -0.002868739 11 1 0.000249113 -0.000390813 0.000317753 12 1 0.000237085 0.000520583 0.000355473 13 1 0.000077561 -0.000288989 -0.000428786 14 1 -0.001191041 -0.001015457 0.001142729 15 1 0.000118806 0.000302241 0.000232235 16 1 0.000271287 0.000846088 0.000443301 17 16 -0.001988206 -0.000878000 -0.001139038 18 8 0.000221932 -0.000029132 0.000498905 19 8 0.001995737 0.001022199 0.000577892 ------------------------------------------------------------------- Cartesian Forces: Max 0.003599740 RMS 0.001126301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003254536 RMS 0.000576480 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 11 14 13 16 15 18 17 19 ITU= 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00356 0.00441 0.00450 0.00640 Eigenvalues --- 0.00934 0.01246 0.01882 0.03221 0.04129 Eigenvalues --- 0.04398 0.04691 0.04899 0.06870 0.07586 Eigenvalues --- 0.07900 0.09050 0.10382 0.11826 0.12521 Eigenvalues --- 0.13273 0.15032 0.15587 0.15986 0.16037 Eigenvalues --- 0.16039 0.16119 0.17901 0.20768 0.22136 Eigenvalues --- 0.22742 0.25510 0.27253 0.27859 0.28414 Eigenvalues --- 0.29822 0.30363 0.31419 0.32392 0.34922 Eigenvalues --- 0.35504 0.36604 0.37138 0.37146 0.37228 Eigenvalues --- 0.37329 0.43536 0.59618 0.65046 0.75169 Eigenvalues --- 0.79839 RFO step: Lambda=-5.23417675D-04 EMin= 2.43916532D-03 Quartic linear search produced a step of -0.00066. Iteration 1 RMS(Cart)= 0.05158311 RMS(Int)= 0.00098872 Iteration 2 RMS(Cart)= 0.00149758 RMS(Int)= 0.00010449 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00010448 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85794 0.00092 0.00000 0.00190 0.00186 2.85980 R2 2.54277 -0.00325 0.00000 -0.00438 -0.00441 2.53837 R3 2.04216 -0.00063 0.00000 -0.00094 -0.00094 2.04122 R4 2.88849 -0.00111 0.00000 -0.00906 -0.00907 2.87942 R5 2.09365 -0.00003 0.00000 -0.00194 -0.00194 2.09172 R6 2.73477 0.00018 0.00000 0.00220 0.00220 2.73697 R7 2.82103 0.00028 0.00000 0.00429 0.00431 2.82534 R8 2.85482 -0.00052 0.00000 0.00212 0.00216 2.85698 R9 2.08779 -0.00008 0.00000 -0.00044 -0.00044 2.08735 R10 3.55088 -0.00027 0.00000 -0.00419 -0.00419 3.54669 R11 2.04699 -0.00041 0.00000 -0.00080 -0.00080 2.04619 R12 2.80110 0.00129 0.00001 -0.00810 -0.00806 2.79304 R13 2.51822 0.00097 0.00000 0.00326 0.00326 2.52148 R14 2.52231 0.00025 0.00000 -0.00045 -0.00045 2.52186 R15 2.04046 0.00035 0.00000 -0.00118 -0.00118 2.03928 R16 2.03992 0.00023 0.00000 0.00096 0.00096 2.04088 R17 2.05200 -0.00193 0.00000 -0.00562 -0.00562 2.04638 R18 2.04593 -0.00069 0.00000 0.00257 0.00257 2.04850 R19 3.21401 -0.00013 0.00000 -0.00296 -0.00297 3.21104 R20 2.74688 0.00230 0.00000 0.00330 0.00331 2.75019 A1 2.00947 0.00043 0.00000 -0.00197 -0.00214 2.00733 A2 2.07681 -0.00013 0.00000 -0.00060 -0.00071 2.07611 A3 2.19665 -0.00031 0.00000 0.00196 0.00187 2.19852 A4 1.92156 -0.00032 0.00000 -0.01728 -0.01742 1.90414 A5 1.99907 0.00030 0.00000 0.00093 0.00081 1.99988 A6 1.85308 0.00005 0.00000 0.00530 0.00547 1.85855 A7 2.00016 -0.00053 0.00000 -0.00261 -0.00257 1.99759 A8 1.86998 0.00058 0.00000 0.01529 0.01518 1.88516 A9 1.80533 0.00004 0.00000 0.00223 0.00222 1.80755 A10 1.90358 -0.00022 0.00000 0.00416 0.00401 1.90759 A11 1.98976 0.00037 0.00000 0.00272 0.00267 1.99243 A12 1.83637 -0.00004 0.00000 -0.00151 -0.00141 1.83496 A13 1.97047 0.00016 0.00000 0.00310 0.00318 1.97366 A14 1.83356 -0.00013 0.00000 -0.00623 -0.00627 1.82729 A15 1.91890 -0.00019 0.00000 -0.00335 -0.00336 1.91554 A16 2.02142 0.00039 0.00000 0.00205 0.00202 2.02343 A17 2.18876 -0.00044 0.00000 -0.00095 -0.00097 2.18779 A18 2.07291 0.00005 0.00000 -0.00094 -0.00095 2.07196 A19 1.96398 -0.00052 0.00000 0.00460 0.00407 1.96805 A20 2.12666 0.00039 0.00000 0.00093 0.00098 2.12764 A21 2.19169 0.00013 0.00000 -0.00433 -0.00428 2.18741 A22 1.95432 0.00008 0.00000 0.00265 0.00217 1.95649 A23 2.14744 -0.00076 0.00000 -0.00578 -0.00576 2.14168 A24 2.18137 0.00068 0.00000 0.00343 0.00345 2.18482 A25 2.15630 -0.00023 0.00000 0.00054 0.00050 2.15679 A26 2.15619 0.00013 0.00000 0.00089 0.00084 2.15703 A27 1.97060 0.00011 0.00000 -0.00120 -0.00124 1.96935 A28 2.15543 -0.00033 0.00000 0.00108 0.00092 2.15635 A29 2.15431 0.00037 0.00000 -0.00203 -0.00219 2.15212 A30 1.97344 -0.00004 0.00000 0.00102 0.00086 1.97430 A31 1.69387 0.00023 0.00000 -0.00053 -0.00061 1.69327 A32 1.86423 0.00033 0.00000 -0.00049 -0.00049 1.86374 A33 1.94800 -0.00005 0.00000 -0.00474 -0.00477 1.94323 A34 2.02957 -0.00046 0.00000 0.00215 0.00205 2.03162 D1 -0.90344 -0.00072 0.00000 -0.02348 -0.02323 -0.92667 D2 3.09563 0.00005 0.00000 -0.00472 -0.00463 3.09101 D3 1.11507 -0.00018 0.00000 -0.01121 -0.01118 1.10389 D4 2.26070 -0.00036 0.00000 0.00422 0.00438 2.26508 D5 -0.02341 0.00041 0.00000 0.02298 0.02298 -0.00043 D6 -2.00398 0.00018 0.00000 0.01649 0.01643 -1.98754 D7 0.04058 0.00028 0.00000 0.00952 0.00958 0.05016 D8 -3.11630 0.00032 0.00001 0.02214 0.02210 -3.09420 D9 -3.12535 -0.00010 0.00000 -0.02042 -0.02032 3.13752 D10 0.00096 -0.00006 0.00000 -0.00780 -0.00780 -0.00684 D11 0.78462 0.00033 -0.00001 0.04897 0.04888 0.83350 D12 -2.39896 0.00035 -0.00001 0.07833 0.07827 -2.32069 D13 3.06815 -0.00001 -0.00001 0.03207 0.03211 3.10026 D14 -0.11543 0.00002 -0.00001 0.06142 0.06149 -0.05393 D15 -1.22322 0.00012 -0.00001 0.04317 0.04320 -1.18001 D16 1.87639 0.00015 -0.00001 0.07253 0.07259 1.94898 D17 -1.07613 0.00042 0.00000 0.00751 0.00744 -1.06869 D18 0.97701 0.00035 0.00000 -0.00232 -0.00248 0.97453 D19 3.09655 0.00003 0.00000 0.00299 0.00295 3.09949 D20 0.90396 -0.00024 0.00000 -0.01355 -0.01370 0.89026 D21 -2.22342 -0.00028 0.00000 -0.02528 -0.02534 -2.24875 D22 3.12403 0.00008 0.00000 -0.00389 -0.00400 3.12003 D23 -0.00334 0.00004 0.00000 -0.01562 -0.01564 -0.01899 D24 -1.05537 0.00002 0.00000 -0.00749 -0.00758 -1.06294 D25 2.10044 -0.00001 0.00000 -0.01922 -0.01922 2.08122 D26 -0.96434 0.00056 -0.00001 0.03897 0.03892 -0.92542 D27 2.16686 0.00033 -0.00002 0.06993 0.06980 2.23666 D28 3.08787 0.00012 -0.00001 0.02966 0.02964 3.11751 D29 -0.06411 -0.00011 -0.00002 0.06062 0.06052 -0.00359 D30 0.99684 0.00035 -0.00001 0.03602 0.03599 1.03283 D31 -2.15514 0.00012 -0.00002 0.06698 0.06687 -2.08827 D32 0.91580 -0.00045 0.00000 0.00354 0.00357 0.91936 D33 2.92564 -0.00031 0.00000 -0.00193 -0.00197 2.92368 D34 -1.09258 -0.00012 0.00000 0.00219 0.00234 -1.09024 D35 0.91727 0.00001 0.00000 -0.00329 -0.00319 0.91408 D36 3.06560 -0.00013 0.00000 0.00400 0.00404 3.06964 D37 -1.20773 0.00000 0.00000 -0.00147 -0.00150 -1.20923 D38 0.12195 -0.00058 0.00001 -0.05475 -0.05479 0.06716 D39 -3.00901 -0.00034 0.00003 -0.08636 -0.08652 -3.09552 D40 -2.97579 -0.00062 0.00001 -0.08557 -0.08553 -3.06132 D41 0.17643 -0.00037 0.00003 -0.11718 -0.11726 0.05918 D42 -3.10118 0.00013 0.00001 -0.02641 -0.02633 -3.12751 D43 0.04334 -0.00059 -0.00001 -0.06246 -0.06239 -0.01905 D44 -0.00727 0.00015 0.00002 0.00717 0.00712 -0.00016 D45 3.13725 -0.00058 -0.00001 -0.02887 -0.02895 3.10830 D46 3.12451 0.00043 0.00003 0.06949 0.06952 -3.08915 D47 -0.00070 0.00041 0.00000 0.05013 0.05014 0.04944 D48 -0.02885 0.00017 0.00001 0.10451 0.10451 0.07566 D49 3.12913 0.00015 -0.00002 0.08515 0.08512 -3.06893 D50 0.10055 0.00015 0.00000 -0.00711 -0.00714 0.09341 D51 -1.84119 -0.00032 0.00000 -0.00495 -0.00495 -1.84614 Item Value Threshold Converged? Maximum Force 0.003255 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.222286 0.001800 NO RMS Displacement 0.051558 0.001200 NO Predicted change in Energy=-2.892681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.415886 0.581654 -0.202229 2 6 0 -2.963458 0.381997 0.172989 3 6 0 -3.815544 2.878430 0.198605 4 6 0 -4.845773 1.853265 -0.152116 5 6 0 -2.098688 1.312516 -0.668457 6 6 0 -2.608587 2.699552 -0.694112 7 1 0 -4.195533 3.915521 0.210436 8 1 0 -2.630063 -0.673476 0.178154 9 6 0 -2.073179 3.702782 -1.392532 10 6 0 -0.997154 0.883795 -1.287496 11 1 0 -5.859883 2.179833 -0.345459 12 1 0 -5.019575 -0.283394 -0.434629 13 1 0 -1.241533 3.581564 -2.069450 14 1 0 -0.356693 1.524054 -1.881248 15 1 0 -2.427763 4.721669 -1.342443 16 1 0 -0.636387 -0.136334 -1.222102 17 16 0 -3.214972 2.403374 1.912115 18 8 0 -2.837755 0.784736 1.558519 19 8 0 -2.013273 3.183556 2.167545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513341 0.000000 3 C 2.407543 2.637970 0.000000 4 C 1.343246 2.411106 1.495106 0.000000 5 C 2.474053 1.523721 2.480218 2.847015 0.000000 6 C 2.827326 2.499771 1.511848 2.452542 1.478013 7 H 3.366529 3.742352 1.104576 2.192523 3.456132 8 H 2.215673 1.106888 3.744572 3.376813 2.223347 9 C 4.080017 3.777706 2.499422 3.556209 2.497660 10 C 3.599559 2.500233 3.759040 4.128053 1.334311 11 H 2.158662 3.448229 2.227862 1.082796 3.873391 12 H 1.080165 2.244897 3.442064 2.162251 3.336643 13 H 4.749999 4.269752 3.502000 4.433253 2.801084 14 H 4.492691 3.509901 4.257202 4.821837 2.133109 15 H 4.732066 4.627770 2.774580 3.935910 3.490683 16 H 3.979983 2.762283 4.605893 4.777270 2.131669 17 S 3.038308 2.678392 1.876828 2.687598 3.015861 18 O 2.373178 1.448342 2.681230 2.846078 2.405036 19 O 4.261253 3.567890 2.686635 3.895325 3.398676 6 7 8 9 10 6 C 0.000000 7 H 2.194353 0.000000 8 H 3.484052 4.848776 0.000000 9 C 1.334513 2.668174 4.682820 0.000000 10 C 2.499158 4.654545 2.690653 3.019196 0.000000 11 H 3.310980 2.468136 4.341346 4.213652 5.119890 12 H 3.844237 4.327359 2.497486 5.048606 4.274293 13 H 2.130337 3.746402 5.008503 1.079142 2.819420 14 H 2.803946 4.983066 3.773391 2.816385 1.082896 15 H 2.131194 2.487231 5.608986 1.079986 4.096210 16 H 3.494366 5.580073 2.494791 4.102710 1.084017 17 S 2.692182 2.478669 3.579909 3.729993 4.179156 18 O 2.965364 3.669155 2.018645 4.219985 3.390786 19 O 2.962725 3.021308 4.383469 3.598240 4.273020 11 12 13 14 15 11 H 0.000000 12 H 2.604142 0.000000 13 H 5.125051 5.646604 0.000000 14 H 5.750982 5.205962 2.247600 0.000000 15 H 4.385699 5.708964 1.798756 3.847647 0.000000 16 H 5.780834 4.455792 3.860953 1.808201 5.179160 17 S 3.484561 3.997815 4.597331 4.830380 4.072633 18 O 3.834669 3.142273 4.851013 4.305143 4.907455 19 O 4.703090 5.275310 4.325057 4.678774 3.854557 16 17 18 19 16 H 0.000000 17 S 4.787749 0.000000 18 O 3.664185 1.699209 0.000000 19 O 4.940364 1.455338 2.608643 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054937 1.911564 0.874054 2 6 0 0.385198 1.427964 -0.521388 3 6 0 -0.436661 -0.427321 1.164243 4 6 0 -0.394709 0.963104 1.712238 5 6 0 1.343188 0.246909 -0.426050 6 6 0 0.906091 -0.765965 0.557595 7 1 0 -0.790382 -1.186541 1.884351 8 1 0 0.706905 2.223627 -1.220406 9 6 0 1.582561 -1.871676 0.874952 10 6 0 2.441260 0.166936 -1.179858 11 1 0 -0.718353 1.130388 2.731904 12 1 0 0.148932 2.963930 1.098658 13 1 0 2.562118 -2.104190 0.486427 14 1 0 3.133148 -0.665290 -1.143051 15 1 0 1.209104 -2.627553 1.549896 16 1 0 2.715395 0.916224 -1.913691 17 16 0 -1.611603 -0.342959 -0.296878 18 8 0 -0.856239 0.952380 -1.096149 19 8 0 -1.452812 -1.586424 -1.036194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3487695 1.1212371 0.9819038 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 353.0540825951 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: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999683 -0.001359 0.005817 0.024455 Ang= -2.89 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) = -0.320273877500E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001465561 0.000236682 0.001535461 2 6 -0.000543497 0.000280946 0.001821510 3 6 -0.000718122 -0.000140871 -0.001048497 4 6 0.000939233 0.000259779 0.000628428 5 6 0.002429503 -0.003714717 -0.003613233 6 6 -0.001159764 0.003390533 0.003063363 7 1 -0.000119778 -0.000185205 -0.000328102 8 1 0.000348288 -0.000474059 0.000343346 9 6 -0.001282489 0.001107143 -0.001360072 10 6 0.001017354 -0.001154220 0.001128016 11 1 0.000153972 -0.000006406 -0.000317848 12 1 0.000237473 0.000380735 -0.000583755 13 1 0.001721371 0.000103946 0.000952581 14 1 -0.000577259 -0.000372123 0.000122052 15 1 -0.000716960 -0.000134187 -0.000679903 16 1 -0.000563568 0.001198758 -0.000675344 17 16 -0.000471867 -0.000209892 -0.000034255 18 8 0.000004922 -0.001132122 -0.001433586 19 8 0.000766748 0.000565278 0.000479837 ------------------------------------------------------------------- Cartesian Forces: Max 0.003714717 RMS 0.001243776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004213039 RMS 0.000670318 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 14 13 16 15 18 17 19 20 DE= -1.97D-05 DEPred=-2.89D-04 R= 6.83D-02 Trust test= 6.83D-02 RLast= 3.24D-01 DXMaxT set to 7.31D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 1 1 0 1 0 Eigenvalues --- 0.00201 0.00420 0.00445 0.00555 0.00840 Eigenvalues --- 0.00940 0.01596 0.01880 0.03203 0.03805 Eigenvalues --- 0.04386 0.04765 0.04859 0.06901 0.07727 Eigenvalues --- 0.07767 0.09062 0.10440 0.11801 0.12591 Eigenvalues --- 0.13176 0.15021 0.15589 0.15972 0.16043 Eigenvalues --- 0.16051 0.16119 0.17857 0.20700 0.22321 Eigenvalues --- 0.23491 0.25806 0.27283 0.28046 0.28543 Eigenvalues --- 0.29747 0.30527 0.31421 0.32364 0.35331 Eigenvalues --- 0.35986 0.36584 0.37135 0.37148 0.37230 Eigenvalues --- 0.37372 0.44173 0.56478 0.64468 0.76057 Eigenvalues --- 0.81939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-1.38062535D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.51935 0.48065 Iteration 1 RMS(Cart)= 0.07265754 RMS(Int)= 0.00297103 Iteration 2 RMS(Cart)= 0.00335815 RMS(Int)= 0.00024724 Iteration 3 RMS(Cart)= 0.00001040 RMS(Int)= 0.00024709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85980 0.00083 -0.00089 0.00369 0.00279 2.86259 R2 2.53837 -0.00026 0.00212 -0.01353 -0.01137 2.52700 R3 2.04122 -0.00031 0.00045 -0.00254 -0.00209 2.03913 R4 2.87942 0.00154 0.00436 -0.00759 -0.00319 2.87623 R5 2.09172 0.00056 0.00093 -0.00069 0.00024 2.09196 R6 2.73697 -0.00135 -0.00106 -0.00107 -0.00214 2.73483 R7 2.82534 -0.00100 -0.00207 0.00464 0.00261 2.82795 R8 2.85698 -0.00055 -0.00104 0.00017 -0.00090 2.85608 R9 2.08735 -0.00014 0.00021 -0.00162 -0.00141 2.08593 R10 3.54669 0.00052 0.00201 -0.00683 -0.00483 3.54186 R11 2.04619 -0.00009 0.00039 -0.00219 -0.00180 2.04439 R12 2.79304 0.00421 0.00387 0.00567 0.00957 2.80261 R13 2.52148 -0.00026 -0.00157 -0.00368 -0.00524 2.51624 R14 2.52186 0.00127 0.00022 -0.00158 -0.00136 2.52050 R15 2.03928 0.00072 0.00057 0.00098 0.00155 2.04083 R16 2.04088 0.00008 -0.00046 0.00266 0.00220 2.04307 R17 2.04638 -0.00063 0.00270 -0.01442 -0.01172 2.03466 R18 2.04850 -0.00136 -0.00123 -0.00241 -0.00364 2.04485 R19 3.21104 0.00079 0.00143 -0.00309 -0.00173 3.20931 R20 2.75019 0.00102 -0.00159 0.01209 0.01050 2.76069 A1 2.00733 0.00024 0.00103 -0.00222 -0.00134 2.00599 A2 2.07611 0.00001 0.00034 -0.00022 0.00028 2.07638 A3 2.19852 -0.00023 -0.00090 0.00198 0.00125 2.19977 A4 1.90414 0.00027 0.00837 -0.02762 -0.01970 1.88444 A5 1.99988 0.00032 -0.00039 0.00262 0.00226 2.00213 A6 1.85855 -0.00055 -0.00263 0.00601 0.00359 1.86214 A7 1.99759 -0.00033 0.00124 -0.00515 -0.00369 1.99390 A8 1.88516 0.00035 -0.00730 0.02547 0.01817 1.90333 A9 1.80755 -0.00011 -0.00107 0.00409 0.00294 1.81049 A10 1.90759 0.00067 -0.00193 0.01256 0.01033 1.91792 A11 1.99243 -0.00009 -0.00128 0.00341 0.00209 1.99452 A12 1.83496 -0.00048 0.00068 -0.00302 -0.00212 1.83284 A13 1.97366 -0.00038 -0.00153 0.00550 0.00419 1.97785 A14 1.82729 -0.00019 0.00301 -0.01843 -0.01560 1.81169 A15 1.91554 0.00047 0.00161 -0.00278 -0.00123 1.91431 A16 2.02343 0.00050 -0.00097 0.00797 0.00681 2.03025 A17 2.18779 -0.00027 0.00047 -0.00465 -0.00411 2.18369 A18 2.07196 -0.00023 0.00046 -0.00327 -0.00273 2.06922 A19 1.96805 -0.00133 -0.00196 0.00019 -0.00290 1.96515 A20 2.12764 0.00033 -0.00047 0.00330 0.00301 2.13065 A21 2.18741 0.00100 0.00206 -0.00277 -0.00054 2.18688 A22 1.95649 0.00019 -0.00104 0.00477 0.00261 1.95910 A23 2.14168 -0.00061 0.00277 -0.00994 -0.00685 2.13482 A24 2.18482 0.00043 -0.00166 0.00564 0.00429 2.18910 A25 2.15679 -0.00014 -0.00024 -0.00238 -0.00339 2.15340 A26 2.15703 -0.00002 -0.00040 0.00202 0.00085 2.15788 A27 1.96935 0.00017 0.00060 0.00052 0.00034 1.96970 A28 2.15635 -0.00027 -0.00044 -0.00362 -0.00418 2.15217 A29 2.15212 0.00040 0.00105 0.00083 0.00176 2.15388 A30 1.97430 -0.00011 -0.00041 0.00134 0.00080 1.97510 A31 1.69327 0.00009 0.00029 -0.00085 -0.00073 1.69254 A32 1.86374 0.00039 0.00024 0.00127 0.00150 1.86524 A33 1.94323 0.00022 0.00229 -0.00647 -0.00431 1.93892 A34 2.03162 0.00022 -0.00098 0.00614 0.00501 2.03663 D1 -0.92667 -0.00001 0.01117 -0.02852 -0.01712 -0.94379 D2 3.09101 -0.00007 0.00223 0.00082 0.00317 3.09417 D3 1.10389 0.00024 0.00537 -0.00934 -0.00390 1.09999 D4 2.26508 -0.00031 -0.00210 -0.01929 -0.02127 2.24381 D5 -0.00043 -0.00037 -0.01105 0.01005 -0.00098 -0.00141 D6 -1.98754 -0.00006 -0.00790 -0.00011 -0.00805 -1.99559 D7 0.05016 -0.00012 -0.00460 -0.00144 -0.00609 0.04407 D8 -3.09420 -0.00014 -0.01062 0.01599 0.00523 -3.08898 D9 3.13752 0.00021 0.00977 -0.01150 -0.00165 3.13588 D10 -0.00684 0.00019 0.00375 0.00593 0.00967 0.00283 D11 0.83350 -0.00025 -0.02350 0.09510 0.07146 0.90496 D12 -2.32069 -0.00032 -0.03762 0.15434 0.11662 -2.20407 D13 3.10026 0.00016 -0.01543 0.07008 0.05459 -3.12834 D14 -0.05393 0.00009 -0.02956 0.12932 0.09976 0.04582 D15 -1.18001 0.00007 -0.02077 0.08879 0.06803 -1.11198 D16 1.94898 0.00000 -0.03489 0.14803 0.11319 2.06218 D17 -1.06869 0.00029 -0.00358 0.02046 0.01683 -1.05186 D18 0.97453 0.00049 0.00119 0.00412 0.00483 0.97936 D19 3.09949 0.00022 -0.00142 0.01268 0.01112 3.11061 D20 0.89026 0.00016 0.00658 -0.01717 -0.01088 0.87938 D21 -2.24875 0.00018 0.01218 -0.03338 -0.02142 -2.27017 D22 3.12003 0.00013 0.00192 0.00349 0.00533 3.12537 D23 -0.01899 0.00015 0.00752 -0.01272 -0.00520 -0.02419 D24 -1.06294 0.00033 0.00364 -0.00004 0.00358 -1.05937 D25 2.08122 0.00035 0.00924 -0.01625 -0.00696 2.07427 D26 -0.92542 0.00051 -0.01871 0.08786 0.06922 -0.85620 D27 2.23666 0.00008 -0.03355 0.06383 0.03046 2.26712 D28 3.11751 0.00039 -0.01424 0.06867 0.05440 -3.11128 D29 -0.00359 -0.00004 -0.02909 0.04464 0.01563 0.01204 D30 1.03283 0.00015 -0.01730 0.08082 0.06353 1.09636 D31 -2.08827 -0.00028 -0.03214 0.05678 0.02476 -2.06351 D32 0.91936 -0.00012 -0.00171 0.00680 0.00523 0.92459 D33 2.92368 0.00026 0.00094 -0.00017 0.00071 2.92438 D34 -1.09024 -0.00059 -0.00112 0.00181 0.00111 -1.08913 D35 0.91408 -0.00021 0.00154 -0.00516 -0.00342 0.91066 D36 3.06964 -0.00026 -0.00194 0.00750 0.00577 3.07541 D37 -1.20923 0.00012 0.00072 0.00054 0.00125 -1.20798 D38 0.06716 -0.00050 0.02634 -0.11970 -0.09344 -0.02628 D39 -3.09552 -0.00007 0.04158 -0.09517 -0.05339 3.13427 D40 -3.06132 -0.00042 0.04111 -0.18139 -0.14036 3.08150 D41 0.05918 0.00000 0.05636 -0.15687 -0.10031 -0.04113 D42 -3.12751 -0.00020 0.01265 -0.01607 -0.00350 -3.13101 D43 -0.01905 0.00053 0.02999 -0.07358 -0.04367 -0.06273 D44 -0.00016 -0.00030 -0.00342 0.05092 0.04758 0.04742 D45 3.10830 0.00043 0.01391 -0.00659 0.00741 3.11571 D46 -3.08915 -0.00131 -0.03342 -0.11556 -0.14897 3.04506 D47 0.04944 -0.00060 -0.02410 -0.04539 -0.06953 -0.02009 D48 0.07566 -0.00179 -0.05023 -0.14276 -0.19296 -0.11729 D49 -3.06893 -0.00108 -0.04091 -0.07259 -0.11352 3.10074 D50 0.09341 0.00017 0.00343 -0.02031 -0.01698 0.07643 D51 -1.84614 -0.00036 0.00238 -0.01950 -0.01710 -1.86323 Item Value Threshold Converged? Maximum Force 0.004213 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.358822 0.001800 NO RMS Displacement 0.072586 0.001200 NO Predicted change in Energy=-4.548950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.389313 0.565776 -0.188784 2 6 0 -2.938660 0.391405 0.211052 3 6 0 -3.824829 2.878409 0.179438 4 6 0 -4.831171 1.827772 -0.171157 5 6 0 -2.096273 1.305034 -0.667726 6 6 0 -2.584708 2.705373 -0.666974 7 1 0 -4.221402 3.908476 0.168158 8 1 0 -2.589810 -0.658786 0.240857 9 6 0 -2.034150 3.716588 -1.340271 10 6 0 -1.064625 0.850374 -1.376228 11 1 0 -5.847176 2.134386 -0.381170 12 1 0 -4.978024 -0.309865 -0.414709 13 1 0 -1.102151 3.633822 -1.879570 14 1 0 -0.449908 1.480148 -1.996534 15 1 0 -2.436038 4.720236 -1.347923 16 1 0 -0.719582 -0.174437 -1.335889 17 16 0 -3.250023 2.442197 1.909237 18 8 0 -2.831176 0.828306 1.586545 19 8 0 -2.062684 3.249881 2.177738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514816 0.000000 3 C 2.408838 2.640356 0.000000 4 C 1.337230 2.406414 1.496489 0.000000 5 C 2.456404 1.522033 2.486181 2.828339 0.000000 6 C 2.839567 2.500132 1.511375 2.462238 1.483077 7 H 3.365895 3.743936 1.103829 2.194603 3.463060 8 H 2.218638 1.107017 3.747104 3.372896 2.219390 9 C 4.098821 3.779099 2.493710 3.571804 2.504350 10 C 3.541832 2.498423 3.761880 4.073619 1.331536 11 H 2.150097 3.442118 2.226599 1.081843 3.852170 12 H 1.079059 2.245520 3.442086 2.156472 3.313065 13 H 4.803863 4.272790 3.496160 4.481750 2.807151 14 H 4.429779 3.500383 4.252066 4.759023 2.122949 15 H 4.734810 4.628370 2.766568 3.935453 3.498816 16 H 3.915443 2.763605 4.610709 4.719174 2.128510 17 S 3.036549 2.680770 1.874270 2.684323 3.043849 18 O 2.376659 1.447210 2.677726 2.844016 2.418489 19 O 4.268260 3.578557 2.690046 3.899259 3.446770 6 7 8 9 10 6 C 0.000000 7 H 2.196286 0.000000 8 H 3.484501 4.850491 0.000000 9 C 1.333792 2.663879 4.685363 0.000000 10 C 2.500943 4.658579 2.686767 3.025964 0.000000 11 H 3.324366 2.468258 4.335800 4.238208 5.050904 12 H 3.857882 4.325114 2.501015 5.073005 4.193491 13 H 2.128469 3.741437 5.013564 1.079961 2.828842 14 H 2.797548 4.980646 3.762995 2.818185 1.076694 15 H 2.132011 2.478907 5.610860 1.081148 4.105777 16 H 3.495633 5.585256 2.493687 4.107090 1.082091 17 S 2.673718 2.474856 3.582663 3.696177 4.254897 18 O 2.943208 3.664970 2.020044 4.188518 3.449523 19 O 2.943022 3.021958 4.393978 3.548946 4.402775 11 12 13 14 15 11 H 0.000000 12 H 2.594400 0.000000 13 H 5.196997 5.720216 0.000000 14 H 5.671678 5.119584 2.253311 0.000000 15 H 4.388291 5.712661 1.800611 3.855331 0.000000 16 H 5.703891 4.359041 3.865849 1.801896 5.186925 17 S 3.476481 3.995067 4.515350 4.901145 4.057232 18 O 3.830667 3.147921 4.782719 4.351297 4.890231 19 O 4.702629 5.281266 4.187097 4.812228 3.838180 16 17 18 19 16 H 0.000000 17 S 4.876551 0.000000 18 O 3.742318 1.698295 0.000000 19 O 5.086792 1.460896 2.608469 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204762 1.897860 0.863240 2 6 0 0.482640 1.390833 -0.536893 3 6 0 -0.459644 -0.398324 1.160898 4 6 0 -0.299877 0.987461 1.702702 5 6 0 1.372969 0.161625 -0.423111 6 6 0 0.830327 -0.850064 0.515794 7 1 0 -0.863473 -1.125561 1.886492 8 1 0 0.855785 2.158681 -1.241634 9 6 0 1.397566 -2.023067 0.800934 10 6 0 2.526333 0.060560 -1.080778 11 1 0 -0.601527 1.181688 2.723323 12 1 0 0.380742 2.938769 1.086643 13 1 0 2.270137 -2.401174 0.289104 14 1 0 3.166647 -0.803064 -1.022280 15 1 0 0.994885 -2.724339 1.518533 16 1 0 2.882420 0.808075 -1.777444 17 16 0 -1.643267 -0.222205 -0.281637 18 8 0 -0.792738 1.000065 -1.098255 19 8 0 -1.597737 -1.479952 -1.023403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3663608 1.1210420 0.9653518 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9916130817 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: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999283 -0.005006 0.001183 0.037508 Ang= -4.34 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) = -0.318154263937E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001380535 -0.006301636 0.002213792 2 6 -0.001374396 -0.000237221 0.001323256 3 6 -0.001060637 -0.002015745 -0.001540412 4 6 -0.001745343 0.007815271 0.001438625 5 6 0.000194742 0.001911392 -0.000062060 6 6 -0.004009105 -0.000054960 -0.000748128 7 1 -0.000319731 0.000003178 -0.000835013 8 1 0.000172246 -0.000453953 0.001037547 9 6 0.003171711 0.002707863 0.002660905 10 6 0.003960911 -0.001865923 0.003713022 11 1 -0.000607843 0.000680985 -0.000836565 12 1 -0.000059397 -0.000410562 -0.000701126 13 1 -0.000879568 -0.000622259 -0.002464388 14 1 0.000973821 0.001086948 -0.002844124 15 1 0.000180175 -0.000515716 0.000074265 16 1 -0.000849361 -0.000090976 -0.001380109 17 16 0.003553252 0.002438044 0.001890051 18 8 0.000573052 -0.002072189 -0.002428913 19 8 -0.003255064 -0.002002541 -0.000510626 ------------------------------------------------------------------- Cartesian Forces: Max 0.007815271 RMS 0.002192329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006749504 RMS 0.001175527 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 14 13 16 15 18 17 19 21 20 DE= 2.12D-04 DEPred=-4.55D-04 R=-4.66D-01 Trust test=-4.66D-01 RLast= 4.36D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59380. Iteration 1 RMS(Cart)= 0.04306362 RMS(Int)= 0.00104931 Iteration 2 RMS(Cart)= 0.00118599 RMS(Int)= 0.00006839 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00006838 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86259 0.00052 -0.00166 0.00000 -0.00165 2.86094 R2 2.52700 0.00675 0.00675 0.00000 0.00674 2.53374 R3 2.03913 0.00051 0.00124 0.00000 0.00124 2.04037 R4 2.87623 0.00306 0.00189 0.00000 0.00188 2.87811 R5 2.09196 0.00051 -0.00014 0.00000 -0.00014 2.09181 R6 2.73483 -0.00215 0.00127 0.00000 0.00127 2.73610 R7 2.82795 -0.00162 -0.00155 0.00000 -0.00156 2.82639 R8 2.85608 0.00035 0.00053 0.00000 0.00053 2.85662 R9 2.08593 0.00013 0.00084 0.00000 0.00084 2.08677 R10 3.54186 0.00127 0.00287 0.00000 0.00287 3.54473 R11 2.04439 0.00093 0.00107 0.00000 0.00107 2.04546 R12 2.80261 0.00158 -0.00568 0.00000 -0.00569 2.79692 R13 2.51624 0.00373 0.00311 0.00000 0.00311 2.51935 R14 2.52050 0.00207 0.00081 0.00000 0.00081 2.52131 R15 2.04083 0.00052 -0.00092 0.00000 -0.00092 2.03991 R16 2.04307 -0.00055 -0.00130 0.00000 -0.00130 2.04177 R17 2.03466 0.00283 0.00696 0.00000 0.00696 2.04162 R18 2.04485 -0.00024 0.00216 0.00000 0.00216 2.04702 R19 3.20931 0.00131 0.00103 0.00000 0.00104 3.21036 R20 2.76069 -0.00385 -0.00624 0.00000 -0.00624 2.75446 A1 2.00599 -0.00065 0.00079 0.00000 0.00085 2.00684 A2 2.07638 0.00026 -0.00017 0.00000 -0.00019 2.07619 A3 2.19977 0.00041 -0.00074 0.00000 -0.00077 2.19900 A4 1.88444 0.00076 0.01170 0.00000 0.01183 1.89627 A5 2.00213 -0.00004 -0.00134 0.00000 -0.00133 2.00080 A6 1.86214 -0.00015 -0.00213 0.00000 -0.00221 1.85994 A7 1.99390 0.00027 0.00219 0.00000 0.00214 1.99603 A8 1.90333 -0.00050 -0.01079 0.00000 -0.01078 1.89255 A9 1.81049 -0.00048 -0.00174 0.00000 -0.00172 1.80877 A10 1.91792 0.00136 -0.00614 0.00000 -0.00605 1.91187 A11 1.99452 -0.00092 -0.00124 0.00000 -0.00123 1.99329 A12 1.83284 -0.00015 0.00126 0.00000 0.00119 1.83404 A13 1.97785 -0.00039 -0.00249 0.00000 -0.00255 1.97530 A14 1.81169 -0.00072 0.00926 0.00000 0.00931 1.82100 A15 1.91431 0.00085 0.00073 0.00000 0.00074 1.91506 A16 2.03025 -0.00066 -0.00404 0.00000 -0.00399 2.02625 A17 2.18369 0.00070 0.00244 0.00000 0.00242 2.18610 A18 2.06922 -0.00004 0.00162 0.00000 0.00160 2.07083 A19 1.96515 -0.00061 0.00172 0.00000 0.00206 1.96721 A20 2.13065 0.00020 -0.00178 0.00000 -0.00184 2.12881 A21 2.18688 0.00041 0.00032 0.00000 0.00027 2.18715 A22 1.95910 0.00061 -0.00155 0.00000 -0.00122 1.95787 A23 2.13482 0.00048 0.00407 0.00000 0.00399 2.13882 A24 2.18910 -0.00108 -0.00255 0.00000 -0.00262 2.18648 A25 2.15340 0.00029 0.00201 0.00000 0.00221 2.15561 A26 2.15788 -0.00014 -0.00050 0.00000 -0.00031 2.15757 A27 1.96970 -0.00002 -0.00020 0.00000 -0.00001 1.96969 A28 2.15217 0.00041 0.00248 0.00000 0.00253 2.15470 A29 2.15388 0.00016 -0.00104 0.00000 -0.00100 2.15288 A30 1.97510 -0.00042 -0.00047 0.00000 -0.00043 1.97468 A31 1.69254 0.00005 0.00043 0.00000 0.00048 1.69302 A32 1.86524 0.00017 -0.00089 0.00000 -0.00089 1.86435 A33 1.93892 -0.00014 0.00256 0.00000 0.00259 1.94151 A34 2.03663 0.00059 -0.00297 0.00000 -0.00292 2.03370 D1 -0.94379 0.00074 0.01016 0.00000 0.01008 -0.93371 D2 3.09417 -0.00024 -0.00188 0.00000 -0.00192 3.09225 D3 1.09999 0.00046 0.00232 0.00000 0.00230 1.10228 D4 2.24381 0.00023 0.01263 0.00000 0.01258 2.25639 D5 -0.00141 -0.00074 0.00058 0.00000 0.00058 -0.00083 D6 -1.99559 -0.00005 0.00478 0.00000 0.00480 -1.99080 D7 0.04407 -0.00013 0.00362 0.00000 0.00362 0.04769 D8 -3.08898 -0.00044 -0.00310 0.00000 -0.00306 -3.09204 D9 3.13588 0.00041 0.00098 0.00000 0.00094 3.13682 D10 0.00283 0.00010 -0.00574 0.00000 -0.00574 -0.00291 D11 0.90496 -0.00043 -0.04243 0.00000 -0.04239 0.86257 D12 -2.20407 -0.00059 -0.06925 0.00000 -0.06922 -2.27329 D13 -3.12834 0.00037 -0.03242 0.00000 -0.03241 3.12244 D14 0.04582 0.00020 -0.05924 0.00000 -0.05924 -0.01342 D15 -1.11198 -0.00039 -0.04040 0.00000 -0.04041 -1.15239 D16 2.06218 -0.00056 -0.06721 0.00000 -0.06724 1.99494 D17 -1.05186 -0.00046 -0.01000 0.00000 -0.00998 -1.06184 D18 0.97936 0.00009 -0.00287 0.00000 -0.00273 0.97663 D19 3.11061 -0.00011 -0.00660 0.00000 -0.00657 3.10405 D20 0.87938 -0.00005 0.00646 0.00000 0.00655 0.88593 D21 -2.27017 0.00025 0.01272 0.00000 0.01278 -2.25740 D22 3.12537 -0.00015 -0.00317 0.00000 -0.00314 3.12223 D23 -0.02419 0.00014 0.00309 0.00000 0.00309 -0.02110 D24 -1.05937 0.00027 -0.00212 0.00000 -0.00211 -1.06148 D25 2.07427 0.00057 0.00413 0.00000 0.00412 2.07838 D26 -0.85620 -0.00044 -0.04111 0.00000 -0.04112 -0.89731 D27 2.26712 -0.00001 -0.01808 0.00000 -0.01812 2.24900 D28 -3.11128 -0.00003 -0.03230 0.00000 -0.03229 3.13961 D29 0.01204 0.00040 -0.00928 0.00000 -0.00929 0.00274 D30 1.09636 -0.00040 -0.03772 0.00000 -0.03773 1.05864 D31 -2.06351 0.00003 -0.01470 0.00000 -0.01473 -2.07823 D32 0.92459 0.00096 -0.00310 0.00000 -0.00314 0.92145 D33 2.92438 0.00087 -0.00042 0.00000 -0.00040 2.92398 D34 -1.08913 -0.00020 -0.00066 0.00000 -0.00077 -1.08991 D35 0.91066 -0.00029 0.00203 0.00000 0.00197 0.91263 D36 3.07541 0.00024 -0.00343 0.00000 -0.00348 3.07193 D37 -1.20798 0.00015 -0.00074 0.00000 -0.00074 -1.20872 D38 -0.02628 0.00011 0.05549 0.00000 0.05551 0.02923 D39 3.13427 -0.00036 0.03170 0.00000 0.03168 -3.11724 D40 3.08150 0.00028 0.08335 0.00000 0.08336 -3.11832 D41 -0.04113 -0.00019 0.05956 0.00000 0.05953 0.01839 D42 -3.13101 -0.00114 0.00208 0.00000 0.00209 -3.12892 D43 -0.06273 0.00145 0.02593 0.00000 0.02594 -0.03678 D44 0.04742 -0.00131 -0.02825 0.00000 -0.02826 0.01916 D45 3.11571 0.00128 -0.00440 0.00000 -0.00441 3.11129 D46 3.04506 0.00199 0.08846 0.00000 0.08846 3.13352 D47 -0.02009 -0.00022 0.04128 0.00000 0.04129 0.02120 D48 -0.11729 0.00250 0.11458 0.00000 0.11458 -0.00272 D49 3.10074 0.00029 0.06741 0.00000 0.06741 -3.11504 D50 0.07643 0.00005 0.01008 0.00000 0.01011 0.08654 D51 -1.86323 -0.00012 0.01015 0.00000 0.01015 -1.85309 Item Value Threshold Converged? Maximum Force 0.006750 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.216283 0.001800 NO RMS Displacement 0.043100 0.001200 NO Predicted change in Energy=-1.864301D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.405388 0.575185 -0.196603 2 6 0 -2.953585 0.385712 0.188614 3 6 0 -3.819759 2.878592 0.191104 4 6 0 -4.840264 1.842963 -0.159671 5 6 0 -2.097872 1.309577 -0.668037 6 6 0 -2.599120 2.702100 -0.682965 7 1 0 -4.206618 3.912880 0.193623 8 1 0 -2.613874 -0.667704 0.203765 9 6 0 -2.057525 3.708649 -1.371207 10 6 0 -1.023755 0.870070 -1.324151 11 1 0 -5.855237 2.161396 -0.359771 12 1 0 -5.003004 -0.294205 -0.426390 13 1 0 -1.182341 3.601786 -1.994022 14 1 0 -0.393691 1.506059 -1.928924 15 1 0 -2.432097 4.721737 -1.344048 16 1 0 -0.669122 -0.151984 -1.269021 17 16 0 -3.229539 2.419249 1.911348 18 8 0 -2.835282 0.802384 1.570192 19 8 0 -2.033630 3.210650 2.172254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513943 0.000000 3 C 2.408103 2.639075 0.000000 4 C 1.340799 2.409241 1.495662 0.000000 5 C 2.467025 1.523031 2.482907 2.839657 0.000000 6 C 2.832476 2.500190 1.511657 2.456559 1.480065 7 H 3.366302 3.743131 1.104272 2.193372 3.459257 8 H 2.216887 1.106940 3.745735 3.375255 2.221697 9 C 4.087878 3.778607 2.497054 3.562617 2.500324 10 C 3.576837 2.499461 3.761355 4.107101 1.333184 11 H 2.155169 3.445776 2.227332 1.082409 3.865025 12 H 1.079716 2.245136 3.442093 2.159886 3.327206 13 H 4.772741 4.271339 3.500537 4.454066 2.801902 14 H 4.467793 3.506024 4.256326 4.797476 2.129008 15 H 4.733329 4.628403 2.771188 3.935653 3.494501 16 H 3.954559 2.762713 4.608998 4.754881 2.130414 17 S 3.037540 2.679410 1.875791 2.686198 3.027420 18 O 2.374534 1.447884 2.679872 2.845204 2.410537 19 O 4.264081 3.572313 2.688024 3.896876 3.418400 6 7 8 9 10 6 C 0.000000 7 H 2.195096 0.000000 8 H 3.484549 4.849607 0.000000 9 C 1.334220 2.666272 4.684285 0.000000 10 C 2.499845 4.657569 2.688448 3.021328 0.000000 11 H 3.316492 2.468174 4.339103 4.223697 5.093209 12 H 3.849978 4.326454 2.498908 5.058790 4.242162 13 H 2.129687 3.745507 5.010798 1.079474 2.817117 14 H 2.801222 4.983614 3.768663 2.816166 1.080377 15 H 2.131634 2.483467 5.610244 1.080458 4.101117 16 H 3.494874 5.583576 2.493416 4.103972 1.083235 17 S 2.684752 2.477134 3.581085 3.716360 4.211163 18 O 2.956587 3.667518 2.019233 4.207506 3.415177 19 O 2.954771 3.021587 4.387854 3.578364 4.327009 11 12 13 14 15 11 H 0.000000 12 H 2.600137 0.000000 13 H 5.155721 5.677471 0.000000 14 H 5.720157 5.171492 2.240151 0.000000 15 H 4.386575 5.710633 1.799624 3.851981 0.000000 16 H 5.751022 4.417328 3.857435 1.805669 5.183325 17 S 3.481201 3.996627 4.565230 4.860416 4.066321 18 O 3.832988 3.144497 4.824157 4.324389 4.900682 19 O 4.702847 5.277702 4.270308 4.734415 3.847927 16 17 18 19 16 H 0.000000 17 S 4.825114 0.000000 18 O 3.696511 1.698847 0.000000 19 O 5.001155 1.457596 2.608614 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115145 1.906522 0.871824 2 6 0 0.425597 1.414278 -0.525795 3 6 0 -0.447472 -0.416857 1.162225 4 6 0 -0.358007 0.972332 1.709175 5 6 0 1.356279 0.213032 -0.423509 6 6 0 0.875661 -0.801782 0.540728 7 1 0 -0.822614 -1.164170 1.883480 8 1 0 0.769113 2.199778 -1.226012 9 6 0 1.508241 -1.936560 0.844474 10 6 0 2.478323 0.126458 -1.138281 11 1 0 -0.673917 1.149843 2.729126 12 1 0 0.242383 2.954771 1.097150 13 1 0 2.449491 -2.230140 0.405015 14 1 0 3.149601 -0.718855 -1.093031 15 1 0 1.120808 -2.670808 1.535969 16 1 0 2.786446 0.876787 -1.856240 17 16 0 -1.625525 -0.293825 -0.292301 18 8 0 -0.829883 0.973493 -1.096626 19 8 0 -1.512056 -1.543561 -1.033833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3556317 1.1211073 0.9749617 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 353.0200914728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 -0.002573 0.000849 0.015272 Ang= -1.78 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999750 0.002449 -0.000317 -0.022241 Ang= 2.56 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) = -0.322128302107E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000317470 -0.002403598 0.001760088 2 6 -0.000915180 0.000128714 0.001616705 3 6 -0.000837545 -0.000933460 -0.001250547 4 6 -0.000110999 0.003306877 0.000997394 5 6 0.001527360 -0.001443615 -0.002286024 6 6 -0.002361966 0.002049941 0.001571302 7 1 -0.000205207 -0.000107483 -0.000529880 8 1 0.000274448 -0.000469976 0.000628246 9 6 0.000627231 0.001647250 0.000209496 10 6 0.002181724 -0.001444845 0.002248887 11 1 -0.000154722 0.000276717 -0.000523966 12 1 0.000113742 0.000060609 -0.000635131 13 1 0.000532152 -0.000116961 -0.000344763 14 1 0.000089955 0.000209034 -0.001057951 15 1 -0.000330502 -0.000316202 -0.000396466 16 1 -0.000658806 0.000678213 -0.000968998 17 16 0.001202051 0.000850700 0.000732525 18 8 0.000239101 -0.001502614 -0.001852238 19 8 -0.000895367 -0.000469302 0.000081322 ------------------------------------------------------------------- Cartesian Forces: Max 0.003306877 RMS 0.001181419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003168129 RMS 0.000656478 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 16 15 18 17 19 21 20 22 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.00445 0.00481 0.00576 0.00927 Eigenvalues --- 0.01262 0.01716 0.01928 0.03199 0.04183 Eigenvalues --- 0.04417 0.04787 0.04929 0.06931 0.07712 Eigenvalues --- 0.07810 0.09065 0.10423 0.11796 0.12619 Eigenvalues --- 0.13162 0.15015 0.15535 0.15977 0.16047 Eigenvalues --- 0.16056 0.16120 0.17874 0.20605 0.22236 Eigenvalues --- 0.23677 0.26330 0.27251 0.27916 0.28571 Eigenvalues --- 0.29706 0.30295 0.31453 0.32147 0.35357 Eigenvalues --- 0.35640 0.36762 0.37129 0.37156 0.37230 Eigenvalues --- 0.37334 0.43574 0.59499 0.64766 0.76056 Eigenvalues --- 0.89568 RFO step: Lambda=-2.73678456D-04 EMin= 2.52259002D-03 Quartic linear search produced a step of -0.00020. Iteration 1 RMS(Cart)= 0.01401975 RMS(Int)= 0.00013096 Iteration 2 RMS(Cart)= 0.00014536 RMS(Int)= 0.00007393 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86094 0.00068 0.00000 0.00057 0.00064 2.86158 R2 2.53374 0.00255 0.00000 0.00107 0.00114 2.53488 R3 2.04037 0.00002 0.00000 -0.00023 -0.00023 2.04014 R4 2.87811 0.00214 0.00000 0.00478 0.00480 2.88291 R5 2.09181 0.00054 0.00000 0.00114 0.00114 2.09296 R6 2.73610 -0.00168 0.00000 -0.00483 -0.00483 2.73127 R7 2.82639 -0.00126 0.00000 -0.00438 -0.00439 2.82200 R8 2.85662 -0.00022 0.00000 -0.00225 -0.00229 2.85432 R9 2.08677 -0.00003 0.00000 -0.00026 -0.00026 2.08651 R10 3.54473 0.00081 0.00000 0.00221 0.00220 3.54693 R11 2.04546 0.00032 0.00000 0.00059 0.00059 2.04605 R12 2.79692 0.00317 0.00000 0.00983 0.00980 2.80671 R13 2.51935 0.00137 0.00000 0.00145 0.00145 2.52081 R14 2.52131 0.00153 0.00000 0.00375 0.00375 2.52506 R15 2.03991 0.00064 0.00000 0.00234 0.00234 2.04225 R16 2.04177 -0.00019 0.00000 -0.00016 -0.00016 2.04161 R17 2.04162 0.00077 0.00000 0.00075 0.00075 2.04237 R18 2.04702 -0.00090 0.00000 -0.00336 -0.00336 2.04366 R19 3.21036 0.00098 0.00000 0.00232 0.00229 3.21265 R20 2.75446 -0.00097 0.00000 -0.00168 -0.00168 2.75278 A1 2.00684 -0.00013 0.00000 -0.00031 -0.00050 2.00634 A2 2.07619 0.00011 0.00000 0.00181 0.00136 2.07756 A3 2.19900 0.00003 0.00000 0.00074 0.00029 2.19929 A4 1.89627 0.00047 0.00000 0.00237 0.00238 1.89865 A5 2.00080 0.00017 0.00000 0.00154 0.00152 2.00232 A6 1.85994 -0.00037 0.00000 -0.00109 -0.00105 1.85888 A7 1.99603 -0.00009 0.00000 -0.00123 -0.00124 1.99480 A8 1.89255 0.00001 0.00000 0.00117 0.00117 1.89372 A9 1.80877 -0.00026 0.00000 -0.00307 -0.00308 1.80568 A10 1.91187 0.00095 0.00000 0.00662 0.00660 1.91847 A11 1.99329 -0.00043 0.00000 -0.00430 -0.00429 1.98900 A12 1.83404 -0.00033 0.00000 0.00095 0.00096 1.83500 A13 1.97530 -0.00039 0.00000 -0.00141 -0.00139 1.97391 A14 1.82100 -0.00041 0.00000 -0.00651 -0.00651 1.81450 A15 1.91506 0.00062 0.00000 0.00463 0.00461 1.91967 A16 2.02625 0.00002 0.00000 0.00124 0.00126 2.02751 A17 2.18610 0.00013 0.00000 -0.00030 -0.00042 2.18569 A18 2.07083 -0.00015 0.00000 -0.00091 -0.00102 2.06981 A19 1.96721 -0.00107 0.00000 -0.00449 -0.00461 1.96260 A20 2.12881 0.00024 0.00000 0.00191 0.00186 2.13067 A21 2.18715 0.00082 0.00000 0.00270 0.00265 2.18980 A22 1.95787 0.00036 0.00000 0.00109 0.00098 1.95885 A23 2.13882 -0.00018 0.00000 0.00033 0.00038 2.13920 A24 2.18648 -0.00018 0.00000 -0.00142 -0.00136 2.18512 A25 2.15561 -0.00003 0.00000 -0.00032 -0.00032 2.15529 A26 2.15757 -0.00006 0.00000 -0.00030 -0.00030 2.15727 A27 1.96969 0.00009 0.00000 0.00069 0.00069 1.97037 A28 2.15470 0.00000 0.00000 -0.00118 -0.00128 2.15342 A29 2.15288 0.00030 0.00000 0.00364 0.00354 2.15642 A30 1.97468 -0.00024 0.00000 -0.00140 -0.00150 1.97317 A31 1.69302 0.00007 0.00000 -0.00083 -0.00089 1.69213 A32 1.86435 0.00030 0.00000 0.00089 0.00089 1.86524 A33 1.94151 0.00008 0.00000 0.00058 0.00058 1.94209 A34 2.03370 0.00037 0.00000 0.00117 0.00115 2.03485 D1 -0.93371 0.00027 0.00000 0.00920 0.00919 -0.92452 D2 3.09225 -0.00014 0.00000 0.00756 0.00757 3.09982 D3 1.10228 0.00032 0.00000 0.01119 0.01120 1.11349 D4 2.25639 -0.00011 0.00000 -0.03787 -0.03789 2.21850 D5 -0.00083 -0.00052 0.00000 -0.03950 -0.03952 -0.04035 D6 -1.99080 -0.00005 0.00000 -0.03588 -0.03588 -2.02668 D7 0.04769 -0.00013 0.00000 -0.01711 -0.01713 0.03056 D8 -3.09204 -0.00026 0.00000 -0.03997 -0.03999 -3.13203 D9 3.13682 0.00028 0.00000 0.03382 0.03379 -3.11257 D10 -0.00291 0.00015 0.00000 0.01096 0.01094 0.00803 D11 0.86257 -0.00032 -0.00001 0.01363 0.01363 0.87620 D12 -2.27329 -0.00043 -0.00001 -0.00739 -0.00735 -2.28063 D13 3.12244 0.00024 0.00000 0.01679 0.01676 3.13920 D14 -0.01342 0.00013 -0.00001 -0.00423 -0.00422 -0.01764 D15 -1.15239 -0.00013 -0.00001 0.01303 0.01299 -1.13940 D16 1.99494 -0.00024 -0.00001 -0.00799 -0.00799 1.98695 D17 -1.06184 -0.00002 0.00000 0.00645 0.00640 -1.05544 D18 0.97663 0.00034 0.00000 0.00923 0.00922 0.98585 D19 3.10405 0.00009 0.00000 0.00671 0.00668 3.11073 D20 0.88593 0.00009 0.00000 0.00676 0.00674 0.89267 D21 -2.25740 0.00021 0.00000 0.02803 0.02800 -2.22939 D22 3.12223 0.00002 0.00000 0.00700 0.00700 3.12923 D23 -0.02110 0.00014 0.00000 0.02827 0.02826 0.00717 D24 -1.06148 0.00031 0.00000 0.01090 0.01089 -1.05059 D25 2.07838 0.00043 0.00000 0.03217 0.03215 2.11053 D26 -0.89731 0.00012 -0.00001 0.01812 0.01815 -0.87916 D27 2.24900 0.00005 0.00000 0.01890 0.01893 2.26793 D28 3.13961 0.00022 0.00000 0.01954 0.01955 -3.12402 D29 0.00274 0.00014 0.00000 0.02032 0.02033 0.02308 D30 1.05864 -0.00006 -0.00001 0.01881 0.01882 1.07745 D31 -2.07823 -0.00014 0.00000 0.01959 0.01960 -2.05864 D32 0.92145 0.00031 0.00000 0.00448 0.00448 0.92593 D33 2.92398 0.00050 0.00000 0.00502 0.00501 2.92899 D34 -1.08991 -0.00044 0.00000 -0.00056 -0.00053 -1.09044 D35 0.91263 -0.00025 0.00000 -0.00001 0.00000 0.91263 D36 3.07193 -0.00006 0.00000 0.00247 0.00249 3.07442 D37 -1.20872 0.00013 0.00000 0.00301 0.00301 -1.20571 D38 0.02923 -0.00025 0.00001 -0.02544 -0.02540 0.00384 D39 -3.11724 -0.00018 0.00000 -0.02624 -0.02619 3.13975 D40 -3.11832 -0.00014 0.00001 -0.00360 -0.00357 -3.12190 D41 0.01839 -0.00007 0.00001 -0.00439 -0.00437 0.01402 D42 -3.12892 -0.00059 0.00000 0.00050 0.00052 -3.12840 D43 -0.03678 0.00089 0.00000 0.02877 0.02879 -0.00799 D44 0.01916 -0.00070 0.00000 -0.02324 -0.02326 -0.00410 D45 3.11129 0.00078 0.00000 0.00503 0.00501 3.11631 D46 3.13352 0.00003 0.00001 -0.00665 -0.00663 3.12688 D47 0.02120 -0.00044 0.00001 -0.00982 -0.00981 0.01139 D48 -0.00272 -0.00006 0.00002 -0.00577 -0.00576 -0.00848 D49 -3.11504 -0.00052 0.00001 -0.00894 -0.00893 -3.12397 D50 0.08654 0.00012 0.00000 -0.00925 -0.00927 0.07727 D51 -1.85309 -0.00026 0.00000 -0.01001 -0.01001 -1.86309 Item Value Threshold Converged? Maximum Force 0.003168 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.046837 0.001800 NO RMS Displacement 0.014034 0.001200 NO Predicted change in Energy=-1.394513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.408742 0.568782 -0.176025 2 6 0 -2.952371 0.385328 0.195978 3 6 0 -3.825326 2.876139 0.187196 4 6 0 -4.842480 1.837962 -0.155795 5 6 0 -2.102912 1.303951 -0.676898 6 6 0 -2.600846 2.703242 -0.680094 7 1 0 -4.218161 3.908007 0.181199 8 1 0 -2.609079 -0.667431 0.218501 9 6 0 -2.048808 3.715649 -1.355171 10 6 0 -1.028462 0.863258 -1.333236 11 1 0 -5.851681 2.156841 -0.384083 12 1 0 -4.998836 -0.299719 -0.427064 13 1 0 -1.165609 3.611629 -1.969237 14 1 0 -0.405229 1.497571 -1.947487 15 1 0 -2.423889 4.728418 -1.326509 16 1 0 -0.680138 -0.159696 -1.291024 17 16 0 -3.227918 2.427036 1.908930 18 8 0 -2.823077 0.810791 1.571200 19 8 0 -2.038136 3.227336 2.165710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514284 0.000000 3 C 2.407530 2.639368 0.000000 4 C 1.341401 2.409647 1.493337 0.000000 5 C 2.471477 1.525569 2.486995 2.839357 0.000000 6 C 2.842269 2.502758 1.510443 2.459374 1.485249 7 H 3.363682 3.743222 1.104132 2.188247 3.462906 8 H 2.218707 1.107546 3.746615 3.377155 2.223576 9 C 4.106391 3.783322 2.497937 3.573347 2.505847 10 C 3.584989 2.503665 3.766411 4.108910 1.333954 11 H 2.155757 3.446842 2.224829 1.082721 3.855701 12 H 1.079595 2.246216 3.441005 2.160489 3.319722 13 H 4.795043 4.276645 3.502177 4.466973 2.806074 14 H 4.475360 3.509909 4.260796 4.797418 2.129322 15 H 4.750350 4.632461 2.772412 3.946503 3.500285 16 H 3.959342 2.769706 4.614503 4.754416 2.131595 17 S 3.032242 2.679310 1.876955 2.686431 3.035369 18 O 2.371855 1.445327 2.680603 2.848785 2.411595 19 O 4.262793 3.576686 2.689220 3.896677 3.432787 6 7 8 9 10 6 C 0.000000 7 H 2.192942 0.000000 8 H 3.488406 4.850276 0.000000 9 C 1.336204 2.665244 4.690601 0.000000 10 C 2.506896 4.662423 2.692443 3.029475 0.000000 11 H 3.309698 2.460593 4.342129 4.223119 5.083078 12 H 3.851254 4.322545 2.502580 5.068257 4.235272 13 H 2.132360 3.745703 5.017983 1.080712 2.824331 14 H 2.807252 4.987982 3.773022 2.823485 1.080776 15 H 2.133191 2.483076 5.615741 1.080374 4.109346 16 H 3.501252 5.588493 2.501454 4.110435 1.081456 17 S 2.678163 2.481716 3.579977 3.702051 4.218370 18 O 2.949421 3.670301 2.015125 4.195395 3.414549 19 O 2.947867 3.025575 4.391675 3.554598 4.341766 11 12 13 14 15 11 H 0.000000 12 H 2.600745 0.000000 13 H 5.156393 5.689514 0.000000 14 H 5.704621 5.161702 2.246752 0.000000 15 H 4.387589 5.720272 1.800996 3.859920 0.000000 16 H 5.738792 4.406494 3.862453 1.803622 5.189951 17 S 3.495003 4.003525 4.549347 4.868617 4.051036 18 O 3.848041 3.155981 4.809011 4.324212 4.889159 19 O 4.710682 5.284727 4.243439 4.751512 3.820687 16 17 18 19 16 H 0.000000 17 S 4.839635 0.000000 18 O 3.704910 1.700061 0.000000 19 O 5.026446 1.456707 2.609457 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119123 1.914280 0.862142 2 6 0 0.443287 1.410079 -0.528453 3 6 0 -0.457251 -0.403611 1.164422 4 6 0 -0.356854 0.985066 1.704379 5 6 0 1.369579 0.203708 -0.410061 6 6 0 0.858981 -0.811739 0.546035 7 1 0 -0.841348 -1.140672 1.891277 8 1 0 0.796547 2.188424 -1.232757 9 6 0 1.465639 -1.965013 0.841613 10 6 0 2.495126 0.102497 -1.118815 11 1 0 -0.649151 1.164048 2.731420 12 1 0 0.281094 2.956479 1.092605 13 1 0 2.400391 -2.277769 0.398487 14 1 0 3.160302 -0.747325 -1.060338 15 1 0 1.062620 -2.693213 1.530459 16 1 0 2.826675 0.852059 -1.824349 17 16 0 -1.625415 -0.277120 -0.299255 18 8 0 -0.806424 0.973592 -1.108686 19 8 0 -1.525609 -1.533555 -1.029602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3534611 1.1231480 0.9728269 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9283679107 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: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.001153 0.003044 0.005921 Ang= 0.77 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) = -0.323025676779E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000726935 -0.001250567 -0.002010774 2 6 -0.000865687 -0.000014056 0.001021276 3 6 0.000040881 -0.000109514 -0.000250089 4 6 -0.000424293 0.001578716 -0.000282975 5 6 0.001416312 0.001033050 -0.000081576 6 6 -0.000015259 0.000412266 -0.001185690 7 1 -0.000042570 0.000198797 -0.000148247 8 1 0.000115047 -0.000326981 0.000227734 9 6 -0.000140008 -0.000822428 0.001036951 10 6 -0.000669085 -0.000198593 0.000981852 11 1 -0.000373710 0.000021491 0.000512718 12 1 -0.000194779 -0.000077685 0.000782802 13 1 -0.000095601 -0.000140458 0.000086390 14 1 0.000247414 0.000320939 -0.000503210 15 1 -0.000146092 -0.000355505 -0.000168253 16 1 -0.000270449 0.000093240 -0.000223992 17 16 0.000354163 0.000456079 0.000571788 18 8 0.000692877 -0.000643454 -0.000529925 19 8 -0.000356094 -0.000175336 0.000163218 ------------------------------------------------------------------- Cartesian Forces: Max 0.002010774 RMS 0.000631226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001639135 RMS 0.000315906 Search for a local minimum. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 16 18 17 19 21 20 22 23 DE= -8.97D-05 DEPred=-1.39D-04 R= 6.44D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 8.4090D-02 3.9555D-01 Trust test= 6.44D-01 RLast= 1.32D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 1 1 ITU= 0 1 0 Eigenvalues --- 0.00213 0.00445 0.00509 0.00891 0.01170 Eigenvalues --- 0.01291 0.01717 0.01906 0.03203 0.03907 Eigenvalues --- 0.04260 0.04793 0.04899 0.06901 0.07684 Eigenvalues --- 0.07750 0.09091 0.10063 0.11738 0.12523 Eigenvalues --- 0.13131 0.15047 0.15472 0.15997 0.16042 Eigenvalues --- 0.16054 0.16105 0.17815 0.20478 0.21963 Eigenvalues --- 0.23105 0.25609 0.27246 0.27802 0.28652 Eigenvalues --- 0.29893 0.29957 0.31446 0.32388 0.35522 Eigenvalues --- 0.35548 0.36922 0.37127 0.37155 0.37229 Eigenvalues --- 0.37564 0.43023 0.60617 0.65324 0.77799 Eigenvalues --- 0.90930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-2.45098364D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74486 0.25514 Iteration 1 RMS(Cart)= 0.01469151 RMS(Int)= 0.00012520 Iteration 2 RMS(Cart)= 0.00014150 RMS(Int)= 0.00003340 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86158 0.00025 -0.00016 0.00185 0.00171 2.86329 R2 2.53488 0.00140 -0.00029 0.00129 0.00102 2.53590 R3 2.04014 -0.00001 0.00006 -0.00019 -0.00013 2.04001 R4 2.88291 0.00063 -0.00122 0.00386 0.00264 2.88554 R5 2.09296 0.00035 -0.00029 0.00129 0.00100 2.09396 R6 2.73127 -0.00040 0.00123 -0.00564 -0.00441 2.72686 R7 2.82200 -0.00004 0.00112 -0.00403 -0.00291 2.81908 R8 2.85432 -0.00003 0.00059 -0.00120 -0.00062 2.85371 R9 2.08651 0.00020 0.00007 -0.00040 -0.00034 2.08617 R10 3.54693 0.00067 -0.00056 0.00427 0.00370 3.55063 R11 2.04605 0.00025 -0.00015 0.00088 0.00073 2.04677 R12 2.80671 -0.00049 -0.00250 0.00568 0.00317 2.80988 R13 2.52081 -0.00075 -0.00037 0.00059 0.00021 2.52102 R14 2.52506 -0.00164 -0.00096 0.00082 -0.00014 2.52492 R15 2.04225 -0.00011 -0.00060 0.00164 0.00104 2.04329 R16 2.04161 -0.00029 0.00004 -0.00012 -0.00008 2.04153 R17 2.04237 0.00062 -0.00019 0.00116 0.00097 2.04334 R18 2.04366 -0.00018 0.00086 -0.00234 -0.00148 2.04217 R19 3.21265 0.00050 -0.00059 0.00346 0.00286 3.21550 R20 2.75278 -0.00036 0.00043 -0.00272 -0.00229 2.75049 A1 2.00634 -0.00016 0.00013 -0.00035 -0.00027 2.00607 A2 2.07756 0.00007 -0.00035 0.00001 -0.00054 2.07702 A3 2.19929 0.00009 -0.00007 0.00030 0.00002 2.19931 A4 1.89865 -0.00014 -0.00061 -0.00092 -0.00150 1.89715 A5 2.00232 -0.00004 -0.00039 0.00177 0.00136 2.00368 A6 1.85888 0.00040 0.00027 0.00310 0.00338 1.86226 A7 1.99480 0.00021 0.00032 0.00065 0.00096 1.99575 A8 1.89372 -0.00022 -0.00030 0.00002 -0.00028 1.89344 A9 1.80568 -0.00022 0.00079 -0.00462 -0.00384 1.80184 A10 1.91847 0.00006 -0.00168 0.00618 0.00450 1.92297 A11 1.98900 -0.00019 0.00109 -0.00308 -0.00199 1.98701 A12 1.83500 0.00017 -0.00024 -0.00166 -0.00190 1.83309 A13 1.97391 0.00011 0.00035 -0.00048 -0.00014 1.97377 A14 1.81450 -0.00022 0.00166 -0.00472 -0.00304 1.81146 A15 1.91967 0.00007 -0.00118 0.00353 0.00234 1.92201 A16 2.02751 -0.00021 -0.00032 0.00060 0.00030 2.02780 A17 2.18569 0.00011 0.00011 0.00043 0.00045 2.18614 A18 2.06981 0.00011 0.00026 -0.00074 -0.00056 2.06924 A19 1.96260 0.00004 0.00118 -0.00377 -0.00258 1.96002 A20 2.13067 -0.00007 -0.00047 0.00210 0.00159 2.13227 A21 2.18980 0.00004 -0.00068 0.00181 0.00110 2.19090 A22 1.95885 0.00027 -0.00025 0.00171 0.00147 1.96032 A23 2.13920 0.00017 -0.00010 0.00005 -0.00009 2.13911 A24 2.18512 -0.00045 0.00035 -0.00183 -0.00152 2.18360 A25 2.15529 -0.00014 0.00008 -0.00010 -0.00002 2.15527 A26 2.15727 -0.00004 0.00008 0.00037 0.00045 2.15772 A27 1.97037 0.00018 -0.00018 -0.00017 -0.00034 1.97003 A28 2.15342 0.00003 0.00033 -0.00049 -0.00018 2.15324 A29 2.15642 -0.00006 -0.00090 0.00259 0.00167 2.15809 A30 1.97317 0.00003 0.00038 -0.00168 -0.00132 1.97186 A31 1.69213 -0.00006 0.00023 -0.00144 -0.00122 1.69092 A32 1.86524 0.00022 -0.00023 0.00204 0.00181 1.86705 A33 1.94209 -0.00004 -0.00015 0.00105 0.00091 1.94300 A34 2.03485 0.00007 -0.00029 0.00122 0.00094 2.03579 D1 -0.92452 -0.00007 -0.00235 -0.00475 -0.00710 -0.93162 D2 3.09982 -0.00021 -0.00193 -0.00629 -0.00822 3.09160 D3 1.11349 -0.00017 -0.00286 -0.00355 -0.00640 1.10709 D4 2.21850 0.00043 0.00967 0.02192 0.03158 2.25008 D5 -0.04035 0.00029 0.01008 0.02038 0.03046 -0.00988 D6 -2.02668 0.00032 0.00916 0.02312 0.03228 -1.99440 D7 0.03056 0.00026 0.00437 0.00446 0.00883 0.03939 D8 -3.13203 0.00043 0.01020 0.02088 0.03109 -3.10094 D9 -3.11257 -0.00028 -0.00862 -0.02437 -0.03299 3.13762 D10 0.00803 -0.00011 -0.00279 -0.00795 -0.01074 -0.00271 D11 0.87620 0.00004 -0.00348 0.00823 0.00478 0.88098 D12 -2.28063 0.00020 0.00187 0.01802 0.01991 -2.26073 D13 3.13920 0.00004 -0.00428 0.01038 0.00612 -3.13786 D14 -0.01764 0.00020 0.00108 0.02018 0.02125 0.00362 D15 -1.13940 -0.00025 -0.00331 0.00504 0.00173 -1.13767 D16 1.98695 -0.00009 0.00204 0.01484 0.01686 2.00381 D17 -1.05544 0.00004 -0.00163 0.00583 0.00417 -1.05127 D18 0.98585 -0.00001 -0.00235 0.00639 0.00406 0.98991 D19 3.11073 0.00001 -0.00171 0.00466 0.00296 3.11369 D20 0.89267 -0.00014 -0.00172 -0.00689 -0.00860 0.88407 D21 -2.22939 -0.00030 -0.00715 -0.02217 -0.02930 -2.25869 D22 3.12923 -0.00009 -0.00179 -0.00478 -0.00657 3.12266 D23 0.00717 -0.00025 -0.00721 -0.02007 -0.02728 -0.02011 D24 -1.05059 0.00000 -0.00278 -0.00332 -0.00610 -1.05670 D25 2.11053 -0.00016 -0.00820 -0.01861 -0.02681 2.08372 D26 -0.87916 -0.00026 -0.00463 0.01140 0.00676 -0.87240 D27 2.26793 -0.00012 -0.00483 0.02426 0.01944 2.28737 D28 -3.12402 -0.00015 -0.00499 0.01079 0.00580 -3.11822 D29 0.02308 -0.00001 -0.00519 0.02366 0.01848 0.04156 D30 1.07745 -0.00015 -0.00480 0.00975 0.00495 1.08241 D31 -2.05864 -0.00001 -0.00500 0.02262 0.01763 -2.04101 D32 0.92593 0.00016 -0.00114 0.00428 0.00314 0.92907 D33 2.92899 0.00015 -0.00128 0.00541 0.00414 2.93313 D34 -1.09044 0.00011 0.00013 0.00005 0.00017 -1.09026 D35 0.91263 0.00011 0.00000 0.00119 0.00118 0.91380 D36 3.07442 0.00007 -0.00064 0.00153 0.00089 3.07531 D37 -1.20571 0.00007 -0.00077 0.00267 0.00189 -1.20381 D38 0.00384 0.00011 0.00648 -0.01306 -0.00659 -0.00275 D39 3.13975 -0.00003 0.00668 -0.02633 -0.01964 3.12011 D40 -3.12190 -0.00006 0.00091 -0.02325 -0.02233 3.13896 D41 0.01402 -0.00020 0.00112 -0.03652 -0.03538 -0.02137 D42 -3.12840 -0.00025 -0.00013 -0.01465 -0.01480 3.13998 D43 -0.00799 0.00017 -0.00735 0.01186 0.00450 -0.00349 D44 -0.00410 -0.00007 0.00594 -0.00359 0.00237 -0.00173 D45 3.11631 0.00036 -0.00128 0.02293 0.02167 3.13798 D46 3.12688 -0.00007 0.00169 -0.01648 -0.01478 3.11210 D47 0.01139 -0.00032 0.00250 -0.02198 -0.01948 -0.00809 D48 -0.00848 0.00009 0.00147 -0.00192 -0.00045 -0.00893 D49 -3.12397 -0.00017 0.00228 -0.00742 -0.00515 -3.12912 D50 0.07727 -0.00007 0.00237 -0.00530 -0.00294 0.07433 D51 -1.86309 -0.00028 0.00255 -0.00719 -0.00464 -1.86773 Item Value Threshold Converged? Maximum Force 0.001639 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.059474 0.001800 NO RMS Displacement 0.014673 0.001200 NO Predicted change in Energy=-6.498807D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.404600 0.565731 -0.182247 2 6 0 -2.949030 0.386725 0.198638 3 6 0 -3.829872 2.875223 0.176831 4 6 0 -4.842842 1.833942 -0.162400 5 6 0 -2.097703 1.304026 -0.676244 6 6 0 -2.599173 2.703829 -0.681340 7 1 0 -4.226904 3.905225 0.163552 8 1 0 -2.602716 -0.665381 0.229853 9 6 0 -2.035061 3.719839 -1.340696 10 6 0 -1.031759 0.859962 -1.344304 11 1 0 -5.858539 2.147760 -0.369757 12 1 0 -4.999092 -0.307847 -0.403199 13 1 0 -1.139192 3.619525 -1.937764 14 1 0 -0.416434 1.491596 -1.970081 15 1 0 -2.413956 4.731308 -1.318654 16 1 0 -0.691870 -0.165480 -1.316148 17 16 0 -3.236568 2.433363 1.903985 18 8 0 -2.823436 0.816781 1.570318 19 8 0 -2.052954 3.238968 2.165747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515189 0.000000 3 C 2.406865 2.639883 0.000000 4 C 1.341942 2.410666 1.491795 0.000000 5 C 2.472020 1.526964 2.489338 2.842645 0.000000 6 C 2.842556 2.503145 1.510117 2.461717 1.486925 7 H 3.362049 3.743532 1.103954 2.185368 3.464822 8 H 2.220866 1.108077 3.747612 3.379148 2.225896 9 C 4.111583 3.783456 2.497521 3.581707 2.506307 10 C 3.579526 2.506104 3.768894 4.107297 1.334067 11 H 2.156830 3.448124 2.223387 1.083106 3.866485 12 H 1.079527 2.246640 3.440268 2.160939 3.330277 13 H 4.803164 4.276766 3.502178 4.478531 2.805657 14 H 4.467555 3.512567 4.263240 4.793537 2.129757 15 H 4.754589 4.632913 2.772425 3.953623 3.501281 16 H 3.950287 2.773857 4.617566 4.749673 2.131969 17 S 3.033926 2.679480 1.878912 2.685026 3.038091 18 O 2.373729 1.442993 2.681773 2.848671 2.410630 19 O 4.264916 3.578793 2.691753 3.895875 3.438447 6 7 8 9 10 6 C 0.000000 7 H 2.192420 0.000000 8 H 3.490252 4.851063 0.000000 9 C 1.336132 2.664828 4.692442 0.000000 10 C 2.509214 4.664355 2.696767 3.030763 0.000000 11 H 3.321109 2.456691 4.344385 4.246544 5.089791 12 H 3.860980 4.320585 2.504238 5.087891 4.241367 13 H 2.132755 3.745813 5.020048 1.081265 2.824699 14 H 2.809753 4.989757 3.777842 2.825092 1.081287 15 H 2.133341 2.483169 5.617628 1.080331 4.110772 16 H 3.503387 5.590762 2.508257 4.111018 1.080670 17 S 2.676440 2.485206 3.578644 3.691422 4.229439 18 O 2.946389 3.672492 2.010564 4.186082 3.421549 19 O 2.947988 3.029644 4.392478 3.539307 4.361532 11 12 13 14 15 11 H 0.000000 12 H 2.601879 0.000000 13 H 5.186229 5.716465 0.000000 14 H 5.710350 5.166611 2.247555 0.000000 15 H 4.409113 5.737078 1.801216 3.861370 0.000000 16 H 5.739443 4.405214 3.861705 1.802607 5.190772 17 S 3.482270 3.992971 4.534865 4.883489 4.042604 18 O 3.840214 3.145320 4.795695 4.333989 4.882351 19 O 4.701276 5.278173 4.221207 4.778763 3.807683 16 17 18 19 16 H 0.000000 17 S 4.857852 0.000000 18 O 3.720229 1.701572 0.000000 19 O 5.056323 1.455494 2.610587 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135387 1.915607 0.857855 2 6 0 0.456911 1.404712 -0.531896 3 6 0 -0.462501 -0.395337 1.166187 4 6 0 -0.355831 0.993559 1.700079 5 6 0 1.375348 0.191244 -0.407039 6 6 0 0.849348 -0.818479 0.549377 7 1 0 -0.853028 -1.125427 1.896373 8 1 0 0.815306 2.177973 -1.240030 9 6 0 1.434888 -1.985145 0.834475 10 6 0 2.512866 0.087478 -1.096256 11 1 0 -0.674446 1.182976 2.717785 12 1 0 0.276914 2.963323 1.076122 13 1 0 2.360029 -2.314638 0.382056 14 1 0 3.178071 -0.761721 -1.021783 15 1 0 1.025254 -2.706911 1.526118 16 1 0 2.865161 0.840039 -1.787188 17 16 0 -1.626557 -0.264518 -0.302885 18 8 0 -0.791330 0.975697 -1.115050 19 8 0 -1.539526 -1.523842 -1.027447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3548214 1.1236090 0.9701926 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8770527610 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: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000557 0.002405 0.004396 Ang= 0.58 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) = -0.323271747811E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000372443 -0.001074849 0.000950900 2 6 -0.000046214 0.000156189 -0.001061351 3 6 0.000616586 0.000152823 -0.000560996 4 6 -0.000848567 0.000345619 0.000350664 5 6 0.000123504 0.001149424 -0.000562136 6 6 0.001333771 -0.000256472 -0.000228682 7 1 0.000103285 0.000370483 0.000025722 8 1 -0.000030890 -0.000197600 -0.000224224 9 6 -0.000218365 -0.000915839 0.000407099 10 6 -0.001630499 0.000235616 0.000152183 11 1 -0.000049248 -0.000094934 -0.000339492 12 1 0.000148011 0.000065023 -0.000459652 13 1 -0.000377951 -0.000164235 0.000137595 14 1 0.000328888 0.000335510 0.000019851 15 1 -0.000014383 -0.000303787 0.000033876 16 1 0.000087327 -0.000091616 0.000381226 17 16 -0.000463071 -0.000260415 0.000076514 18 8 0.000233442 0.000280376 0.000663552 19 8 0.000331932 0.000268682 0.000237354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001630499 RMS 0.000508504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001655984 RMS 0.000342852 Search for a local minimum. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 18 17 19 21 20 22 23 24 DE= -2.46D-05 DEPred=-6.50D-05 R= 3.79D-01 Trust test= 3.79D-01 RLast= 1.18D-01 DXMaxT set to 8.41D-02 ITU= 0 1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 1 ITU= 1 0 1 0 Eigenvalues --- 0.00216 0.00445 0.00551 0.00889 0.01233 Eigenvalues --- 0.01547 0.01714 0.01875 0.03113 0.04015 Eigenvalues --- 0.04197 0.04800 0.05006 0.06846 0.07645 Eigenvalues --- 0.07735 0.09088 0.10091 0.11985 0.12728 Eigenvalues --- 0.13244 0.15061 0.15504 0.16006 0.16027 Eigenvalues --- 0.16060 0.16091 0.17917 0.20472 0.22426 Eigenvalues --- 0.23215 0.26067 0.27261 0.27760 0.28914 Eigenvalues --- 0.29874 0.30265 0.31427 0.32728 0.35494 Eigenvalues --- 0.35933 0.37029 0.37139 0.37161 0.37226 Eigenvalues --- 0.38646 0.42617 0.59614 0.64767 0.79968 Eigenvalues --- 0.94127 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 RFO step: Lambda=-1.95079935D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57372 0.32947 0.09681 Iteration 1 RMS(Cart)= 0.00786742 RMS(Int)= 0.00002910 Iteration 2 RMS(Cart)= 0.00003587 RMS(Int)= 0.00001193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86329 -0.00045 -0.00079 -0.00004 -0.00085 2.86244 R2 2.53590 0.00064 -0.00055 0.00176 0.00120 2.53710 R3 2.04001 -0.00004 0.00008 -0.00026 -0.00018 2.03983 R4 2.88554 -0.00024 -0.00159 0.00084 -0.00075 2.88479 R5 2.09396 0.00017 -0.00054 0.00092 0.00039 2.09435 R6 2.72686 0.00074 0.00235 0.00018 0.00253 2.72939 R7 2.81908 0.00070 0.00167 0.00057 0.00224 2.82132 R8 2.85371 -0.00006 0.00048 -0.00010 0.00039 2.85410 R9 2.08617 0.00031 0.00017 0.00065 0.00082 2.08699 R10 3.55063 0.00028 -0.00179 0.00135 -0.00043 3.55020 R11 2.04677 0.00008 -0.00037 0.00031 -0.00005 2.04672 R12 2.80988 -0.00166 -0.00230 -0.00138 -0.00368 2.80620 R13 2.52102 -0.00141 -0.00023 -0.00073 -0.00096 2.52006 R14 2.52492 -0.00160 -0.00031 -0.00140 -0.00171 2.52322 R15 2.04329 -0.00037 -0.00067 -0.00017 -0.00084 2.04245 R16 2.04153 -0.00028 0.00005 -0.00059 -0.00054 2.04099 R17 2.04334 0.00037 -0.00049 0.00120 0.00071 2.04405 R18 2.04217 0.00012 0.00096 -0.00039 0.00057 2.04274 R19 3.21550 0.00006 -0.00144 0.00088 -0.00055 3.21495 R20 2.75049 0.00046 0.00114 0.00020 0.00134 2.75183 A1 2.00607 -0.00011 0.00016 -0.00016 0.00003 2.00610 A2 2.07702 0.00005 0.00010 0.00025 0.00041 2.07743 A3 2.19931 0.00007 -0.00004 -0.00002 0.00001 2.19932 A4 1.89715 0.00006 0.00041 0.00067 0.00108 1.89823 A5 2.00368 -0.00022 -0.00073 -0.00039 -0.00112 2.00256 A6 1.86226 0.00008 -0.00134 0.00083 -0.00052 1.86175 A7 1.99575 0.00007 -0.00029 -0.00022 -0.00051 1.99525 A8 1.89344 -0.00012 0.00001 -0.00075 -0.00074 1.89270 A9 1.80184 0.00014 0.00194 -0.00014 0.00180 1.80364 A10 1.92297 -0.00010 -0.00256 0.00102 -0.00153 1.92144 A11 1.98701 0.00008 0.00126 0.00015 0.00141 1.98842 A12 1.83309 -0.00002 0.00072 -0.00129 -0.00058 1.83251 A13 1.97377 0.00004 0.00019 -0.00040 -0.00021 1.97356 A14 1.81146 0.00006 0.00192 0.00004 0.00196 1.81342 A15 1.92201 -0.00008 -0.00144 0.00040 -0.00104 1.92097 A16 2.02780 -0.00028 -0.00025 -0.00059 -0.00084 2.02696 A17 2.18614 -0.00002 -0.00015 -0.00031 -0.00045 2.18568 A18 2.06924 0.00030 0.00034 0.00091 0.00126 2.07051 A19 1.96002 0.00043 0.00155 -0.00038 0.00118 1.96120 A20 2.13227 -0.00027 -0.00086 -0.00020 -0.00104 2.13122 A21 2.19090 -0.00016 -0.00073 0.00058 -0.00014 2.19076 A22 1.96032 0.00015 -0.00072 0.00087 0.00016 1.96048 A23 2.13911 0.00027 0.00000 0.00048 0.00048 2.13959 A24 2.18360 -0.00041 0.00078 -0.00131 -0.00053 2.18306 A25 2.15527 -0.00016 0.00004 -0.00067 -0.00063 2.15464 A26 2.15772 -0.00004 -0.00016 0.00007 -0.00009 2.15763 A27 1.97003 0.00020 0.00008 0.00067 0.00075 1.97078 A28 2.15324 0.00003 0.00020 0.00027 0.00051 2.15374 A29 2.15809 -0.00021 -0.00105 -0.00025 -0.00127 2.15682 A30 1.97186 0.00018 0.00071 -0.00002 0.00072 1.97257 A31 1.69092 -0.00009 0.00060 -0.00004 0.00057 1.69149 A32 1.86705 0.00011 -0.00086 0.00119 0.00033 1.86738 A33 1.94300 -0.00014 -0.00044 0.00022 -0.00022 1.94278 A34 2.03579 -0.00009 -0.00051 -0.00030 -0.00081 2.03498 D1 -0.93162 0.00025 0.00214 -0.00092 0.00122 -0.93040 D2 3.09160 0.00029 0.00277 -0.00088 0.00189 3.09349 D3 1.10709 0.00019 0.00164 -0.00102 0.00062 1.10771 D4 2.25008 -0.00013 -0.00979 -0.00269 -0.01248 2.23760 D5 -0.00988 -0.00009 -0.00916 -0.00264 -0.01180 -0.02169 D6 -1.99440 -0.00019 -0.01029 -0.00279 -0.01308 -2.00747 D7 0.03939 -0.00006 -0.00211 0.00233 0.00022 0.03962 D8 -3.10094 -0.00035 -0.00938 -0.00053 -0.00990 -3.11084 D9 3.13762 0.00035 0.01079 0.00424 0.01504 -3.13053 D10 -0.00271 0.00006 0.00352 0.00139 0.00491 0.00220 D11 0.88098 0.00017 -0.00336 -0.00052 -0.00388 0.87710 D12 -2.26073 0.00011 -0.00778 0.00206 -0.00572 -2.26645 D13 -3.13786 -0.00003 -0.00423 -0.00066 -0.00489 3.14043 D14 0.00362 -0.00008 -0.00865 0.00192 -0.00673 -0.00312 D15 -1.13767 0.00010 -0.00199 -0.00145 -0.00344 -1.14111 D16 2.00381 0.00004 -0.00641 0.00113 -0.00528 1.99853 D17 -1.05127 -0.00027 -0.00240 0.00106 -0.00133 -1.05260 D18 0.98991 -0.00021 -0.00262 0.00189 -0.00073 0.98918 D19 3.11369 -0.00012 -0.00191 0.00120 -0.00071 3.11298 D20 0.88407 -0.00019 0.00301 -0.00255 0.00047 0.88454 D21 -2.25869 0.00008 0.00978 0.00011 0.00989 -2.24880 D22 3.12266 -0.00015 0.00212 -0.00210 0.00003 3.12268 D23 -0.02011 0.00012 0.00889 0.00056 0.00945 -0.01066 D24 -1.05670 -0.00022 0.00155 -0.00239 -0.00084 -1.05753 D25 2.08372 0.00005 0.00832 0.00027 0.00859 2.09231 D26 -0.87240 0.00008 -0.00464 0.00035 -0.00430 -0.87670 D27 2.28737 -0.00001 -0.01012 -0.00199 -0.01212 2.27525 D28 -3.11822 0.00002 -0.00437 -0.00039 -0.00475 -3.12297 D29 0.04156 -0.00007 -0.00985 -0.00273 -0.01258 0.02898 D30 1.08241 0.00006 -0.00393 -0.00069 -0.00462 1.07779 D31 -2.04101 -0.00004 -0.00941 -0.00303 -0.01245 -2.05345 D32 0.92907 0.00022 -0.00177 0.00211 0.00034 0.92941 D33 2.93313 0.00006 -0.00225 0.00266 0.00041 2.93354 D34 -1.09026 0.00030 -0.00002 0.00148 0.00146 -1.08881 D35 0.91380 0.00015 -0.00050 0.00203 0.00153 0.91533 D36 3.07531 0.00026 -0.00062 0.00172 0.00110 3.07641 D37 -1.20381 0.00010 -0.00110 0.00227 0.00117 -1.20264 D38 -0.00275 -0.00001 0.00527 0.00067 0.00593 0.00318 D39 3.12011 0.00010 0.01091 0.00310 0.01400 3.13411 D40 3.13896 0.00005 0.00986 -0.00202 0.00784 -3.13638 D41 -0.02137 0.00016 0.01551 0.00042 0.01591 -0.00545 D42 3.13998 0.00027 0.00626 -0.00067 0.00560 -3.13760 D43 -0.00349 -0.00025 -0.00470 0.00154 -0.00316 -0.00665 D44 -0.00173 0.00021 0.00124 0.00227 0.00351 0.00177 D45 3.13798 -0.00031 -0.00972 0.00447 -0.00525 3.13272 D46 3.11210 0.00017 0.00694 0.00136 0.00830 3.12040 D47 -0.00809 0.00002 0.00925 -0.00300 0.00625 -0.00184 D48 -0.00893 0.00006 0.00075 -0.00132 -0.00056 -0.00949 D49 -3.12912 -0.00009 0.00306 -0.00567 -0.00261 -3.13173 D50 0.07433 -0.00016 0.00215 -0.00183 0.00032 0.07465 D51 -1.86773 -0.00021 0.00295 -0.00319 -0.00025 -1.86798 Item Value Threshold Converged? Maximum Force 0.001656 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.031123 0.001800 NO RMS Displacement 0.007870 0.001200 NO Predicted change in Energy=-2.479466D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.405648 0.567809 -0.181849 2 6 0 -2.950265 0.386634 0.196931 3 6 0 -3.826958 2.876503 0.182154 4 6 0 -4.842957 1.836954 -0.158535 5 6 0 -2.098063 1.305725 -0.674519 6 6 0 -2.598801 2.703722 -0.679738 7 1 0 -4.221020 3.908148 0.172381 8 1 0 -2.605456 -0.666318 0.223129 9 6 0 -2.041608 3.715937 -1.348914 10 6 0 -1.029694 0.862907 -1.338501 11 1 0 -5.856683 2.152528 -0.372615 12 1 0 -4.998111 -0.303393 -0.416723 13 1 0 -1.152242 3.612094 -1.954234 14 1 0 -0.409425 1.495977 -1.958571 15 1 0 -2.421078 4.726924 -1.328939 16 1 0 -0.688053 -0.162136 -1.305884 17 16 0 -3.233888 2.429442 1.907801 18 8 0 -2.823582 0.813092 1.571039 19 8 0 -2.048170 3.232546 2.171678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514740 0.000000 3 C 2.407789 2.639746 0.000000 4 C 1.342577 2.410823 1.492978 0.000000 5 C 2.472285 1.526566 2.488034 2.843042 0.000000 6 C 2.841605 2.502194 1.510325 2.461540 1.484979 7 H 3.364140 3.743860 1.104388 2.187729 3.463639 8 H 2.219857 1.108281 3.747709 3.379119 2.225348 9 C 4.106268 3.781475 2.497257 3.577029 2.503420 10 C 3.580781 2.504592 3.767181 4.108779 1.333556 11 H 2.157135 3.448193 2.225240 1.083078 3.864641 12 H 1.079431 2.246415 3.441220 2.161439 3.326560 13 H 4.795172 4.273639 3.501337 4.471805 2.802068 14 H 4.470798 3.511794 4.262404 4.797145 2.129902 15 H 4.748955 4.631031 2.771996 3.948072 3.498172 16 H 3.951807 2.770776 4.615226 4.751420 2.131048 17 S 3.034030 2.679662 1.878683 2.685123 3.036646 18 O 2.373965 1.444330 2.682057 2.849139 2.410726 19 O 4.265866 3.579472 2.692408 3.897230 3.437436 6 7 8 9 10 6 C 0.000000 7 H 2.192794 0.000000 8 H 3.488894 4.851635 0.000000 9 C 1.335229 2.664793 4.689712 0.000000 10 C 2.506924 4.662706 2.694484 3.027186 0.000000 11 H 3.318424 2.460614 4.344109 4.237004 5.088800 12 H 3.855984 4.322962 2.503182 5.075914 4.237720 13 H 2.131200 3.745336 5.015730 1.080818 2.819960 14 H 2.808457 4.988766 3.775962 2.822042 1.081664 15 H 2.132228 2.482770 5.615156 1.080043 4.106905 16 H 3.500880 5.588769 2.503700 4.107725 1.080970 17 S 2.678418 2.484488 3.580053 3.699025 4.225042 18 O 2.948052 3.672663 2.013230 4.190956 3.418471 19 O 2.951851 3.029010 4.394150 3.553629 4.355897 11 12 13 14 15 11 H 0.000000 12 H 2.602046 0.000000 13 H 5.173357 5.699622 0.000000 14 H 5.711299 5.164404 2.242710 0.000000 15 H 4.398347 5.725149 1.801051 3.857746 0.000000 16 H 5.739634 4.403085 3.857543 1.803600 5.187178 17 S 3.486550 3.998035 4.543922 4.878297 4.051613 18 O 3.843382 3.150605 4.801598 4.330431 4.887737 19 O 4.705809 5.282503 4.239092 4.770756 3.824467 16 17 18 19 16 H 0.000000 17 S 4.850291 0.000000 18 O 3.713252 1.701279 0.000000 19 O 5.046506 1.456205 2.610707 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130832 1.914106 0.860467 2 6 0 0.450471 1.406613 -0.530474 3 6 0 -0.458260 -0.400471 1.165672 4 6 0 -0.355475 0.988711 1.702881 5 6 0 1.371593 0.195099 -0.411428 6 6 0 0.855080 -0.815610 0.546092 7 1 0 -0.844541 -1.135046 1.894274 8 1 0 0.806304 2.182833 -1.236980 9 6 0 1.453455 -1.973252 0.837038 10 6 0 2.503557 0.093997 -1.109144 11 1 0 -0.663916 1.174259 2.724397 12 1 0 0.281443 2.959318 1.084121 13 1 0 2.383234 -2.292689 0.387996 14 1 0 3.169458 -0.755882 -1.043725 15 1 0 1.051739 -2.696088 1.531751 16 1 0 2.846216 0.846923 -1.804976 17 16 0 -1.627145 -0.269886 -0.299287 18 8 0 -0.799442 0.974981 -1.111421 19 8 0 -1.538449 -1.527556 -1.027940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3549899 1.1220541 0.9710388 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8733852614 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: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000309 -0.001739 -0.002026 Ang= -0.31 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) = -0.323536519140E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207214 -0.000067935 0.000073644 2 6 -0.000198073 0.000011210 -0.000066261 3 6 0.000105519 -0.000136206 -0.000204354 4 6 -0.000006245 0.000146226 -0.000061525 5 6 0.000109561 0.000359584 -0.000215530 6 6 -0.000055407 -0.000216042 0.000075324 7 1 0.000072308 0.000061565 -0.000040486 8 1 -0.000016205 -0.000033953 0.000009799 9 6 0.000091004 0.000041271 -0.000042730 10 6 -0.000479906 -0.000076046 0.000138652 11 1 -0.000008103 -0.000038077 0.000019672 12 1 -0.000011231 0.000016617 0.000034371 13 1 -0.000060647 -0.000050770 0.000056527 14 1 0.000117737 0.000153925 -0.000046950 15 1 -0.000015780 -0.000090224 0.000014546 16 1 0.000027564 -0.000031410 0.000109988 17 16 0.000006547 0.000100931 0.000182467 18 8 0.000272276 -0.000086752 -0.000094958 19 8 -0.000158135 -0.000063915 0.000057805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479906 RMS 0.000129617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383918 RMS 0.000078769 Search for a local minimum. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 18 17 19 21 20 22 23 24 25 DE= -2.65D-05 DEPred=-2.48D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.08D-02 DXNew= 1.4142D-01 1.5228D-01 Trust test= 1.07D+00 RLast= 5.08D-02 DXMaxT set to 1.41D-01 ITU= 1 0 1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 ITU= 1 1 0 1 0 Eigenvalues --- 0.00236 0.00444 0.00589 0.00898 0.01312 Eigenvalues --- 0.01535 0.01709 0.01921 0.02905 0.04071 Eigenvalues --- 0.04348 0.04803 0.05023 0.06763 0.07672 Eigenvalues --- 0.07749 0.09084 0.10135 0.11897 0.12738 Eigenvalues --- 0.13080 0.15032 0.15532 0.15987 0.16027 Eigenvalues --- 0.16053 0.16096 0.17916 0.20543 0.22289 Eigenvalues --- 0.23238 0.26145 0.27197 0.27801 0.29179 Eigenvalues --- 0.30042 0.30225 0.31432 0.32028 0.35211 Eigenvalues --- 0.35880 0.36319 0.37137 0.37188 0.37238 Eigenvalues --- 0.37516 0.43335 0.59901 0.64892 0.79287 Eigenvalues --- 0.89490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 RFO step: Lambda=-1.43820824D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04811 -0.05858 -0.00234 0.01281 Iteration 1 RMS(Cart)= 0.00192552 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86244 -0.00020 -0.00007 -0.00064 -0.00071 2.86173 R2 2.53710 0.00003 0.00003 0.00035 0.00038 2.53748 R3 2.03983 -0.00001 0.00000 -0.00010 -0.00010 2.03973 R4 2.88479 -0.00004 -0.00013 0.00014 0.00002 2.88481 R5 2.09435 0.00003 -0.00001 0.00023 0.00023 2.09457 R6 2.72939 -0.00004 0.00023 -0.00015 0.00008 2.72947 R7 2.82132 -0.00005 0.00019 -0.00023 -0.00003 2.82129 R8 2.85410 -0.00015 0.00005 -0.00061 -0.00055 2.85355 R9 2.08699 0.00003 0.00005 0.00026 0.00030 2.08730 R10 3.55020 0.00017 -0.00009 0.00049 0.00040 3.55060 R11 2.04672 -0.00001 -0.00002 0.00004 0.00002 2.04674 R12 2.80620 -0.00034 -0.00034 -0.00095 -0.00129 2.80491 R13 2.52006 -0.00038 -0.00007 -0.00037 -0.00044 2.51961 R14 2.52322 -0.00008 -0.00013 0.00018 0.00005 2.52327 R15 2.04245 -0.00008 -0.00008 -0.00018 -0.00026 2.04219 R16 2.04099 -0.00008 -0.00002 -0.00032 -0.00035 2.04064 R17 2.04405 0.00018 0.00001 0.00084 0.00086 2.04491 R18 2.04274 0.00004 0.00009 0.00008 0.00017 2.04290 R19 3.21495 0.00009 -0.00009 0.00033 0.00024 3.21519 R20 2.75183 -0.00015 0.00011 -0.00051 -0.00040 2.75143 A1 2.00610 0.00000 0.00001 0.00000 0.00000 2.00610 A2 2.07743 0.00001 0.00001 0.00017 0.00018 2.07761 A3 2.19932 -0.00001 0.00000 -0.00015 -0.00015 2.19917 A4 1.89823 -0.00005 0.00004 0.00013 0.00017 1.89840 A5 2.00256 0.00000 -0.00009 -0.00023 -0.00031 2.00225 A6 1.86175 0.00005 -0.00005 0.00022 0.00017 1.86192 A7 1.99525 0.00005 -0.00002 0.00018 0.00016 1.99540 A8 1.89270 -0.00001 -0.00005 -0.00003 -0.00008 1.89262 A9 1.80364 -0.00004 0.00017 -0.00028 -0.00011 1.80353 A10 1.92144 -0.00002 -0.00021 0.00041 0.00020 1.92164 A11 1.98842 0.00002 0.00014 -0.00023 -0.00009 1.98834 A12 1.83251 -0.00002 -0.00002 -0.00012 -0.00014 1.83238 A13 1.97356 -0.00002 0.00001 -0.00044 -0.00043 1.97314 A14 1.81342 0.00006 0.00021 0.00018 0.00039 1.81381 A15 1.92097 -0.00002 -0.00013 0.00026 0.00013 1.92110 A16 2.02696 -0.00003 -0.00006 -0.00020 -0.00026 2.02670 A17 2.18568 -0.00002 -0.00002 -0.00022 -0.00025 2.18543 A18 2.07051 0.00005 0.00008 0.00047 0.00054 2.07105 A19 1.96120 0.00009 0.00014 0.00013 0.00027 1.96147 A20 2.13122 -0.00016 -0.00009 -0.00080 -0.00090 2.13033 A21 2.19076 0.00007 -0.00005 0.00067 0.00062 2.19138 A22 1.96048 0.00001 -0.00002 0.00000 -0.00002 1.96046 A23 2.13959 0.00008 0.00002 0.00041 0.00043 2.14002 A24 2.18306 -0.00010 0.00001 -0.00039 -0.00039 2.18268 A25 2.15464 -0.00005 -0.00003 -0.00030 -0.00033 2.15431 A26 2.15763 -0.00002 -0.00001 -0.00017 -0.00018 2.15745 A27 1.97078 0.00007 0.00003 0.00049 0.00053 1.97131 A28 2.15374 -0.00002 0.00004 -0.00002 0.00003 2.15377 A29 2.15682 -0.00005 -0.00012 -0.00028 -0.00040 2.15642 A30 1.97257 0.00007 0.00007 0.00030 0.00036 1.97294 A31 1.69149 -0.00008 0.00005 -0.00018 -0.00013 1.69135 A32 1.86738 0.00005 -0.00001 0.00040 0.00039 1.86777 A33 1.94278 -0.00001 -0.00003 -0.00030 -0.00033 1.94245 A34 2.03498 0.00000 -0.00006 -0.00002 -0.00009 2.03489 D1 -0.93040 0.00007 0.00002 0.00317 0.00318 -0.92722 D2 3.09349 0.00004 0.00008 0.00299 0.00307 3.09657 D3 1.10771 0.00006 -0.00005 0.00331 0.00327 1.11097 D4 2.23760 0.00004 -0.00045 0.00239 0.00195 2.23955 D5 -0.02169 0.00001 -0.00038 0.00222 0.00184 -0.01985 D6 -2.00747 0.00004 -0.00051 0.00254 0.00203 -2.00544 D7 0.03962 -0.00002 0.00014 -0.00515 -0.00501 0.03461 D8 -3.11084 -0.00002 -0.00029 0.00088 0.00059 -3.11025 D9 -3.13053 0.00001 0.00064 -0.00430 -0.00367 -3.13419 D10 0.00220 0.00001 0.00021 0.00172 0.00193 0.00413 D11 0.87710 0.00002 -0.00041 0.00275 0.00234 0.87944 D12 -2.26645 0.00000 -0.00039 -0.00113 -0.00152 -2.26796 D13 3.14043 0.00001 -0.00051 0.00270 0.00219 -3.14057 D14 -0.00312 -0.00001 -0.00049 -0.00118 -0.00167 -0.00478 D15 -1.14111 -0.00001 -0.00035 0.00244 0.00209 -1.13902 D16 1.99853 -0.00003 -0.00033 -0.00144 -0.00177 1.99676 D17 -1.05260 0.00003 -0.00019 0.00306 0.00287 -1.04973 D18 0.98918 0.00000 -0.00020 0.00332 0.00312 0.99230 D19 3.11298 0.00003 -0.00015 0.00336 0.00321 3.11619 D20 0.88454 0.00001 0.00003 0.00290 0.00293 0.88747 D21 -2.24880 0.00001 0.00042 -0.00270 -0.00228 -2.25108 D22 3.12268 -0.00002 -0.00002 0.00246 0.00244 3.12512 D23 -0.01066 -0.00002 0.00038 -0.00314 -0.00276 -0.01342 D24 -1.05753 -0.00004 -0.00012 0.00258 0.00246 -1.05507 D25 2.09231 -0.00004 0.00028 -0.00302 -0.00274 2.08957 D26 -0.87670 0.00000 -0.00051 0.00282 0.00231 -0.87439 D27 2.27525 0.00000 -0.00103 0.00155 0.00052 2.27577 D28 -3.12297 0.00001 -0.00054 0.00314 0.00260 -3.12037 D29 0.02898 0.00001 -0.00106 0.00188 0.00082 0.02979 D30 1.07779 0.00000 -0.00052 0.00294 0.00243 1.08021 D31 -2.05345 0.00000 -0.00103 0.00168 0.00064 -2.05281 D32 0.92941 0.00008 -0.00007 0.00277 0.00269 0.93210 D33 2.93354 0.00005 -0.00009 0.00248 0.00239 2.93594 D34 -1.08881 0.00008 0.00007 0.00229 0.00236 -1.08644 D35 0.91533 0.00005 0.00006 0.00200 0.00206 0.91739 D36 3.07641 0.00009 0.00001 0.00257 0.00258 3.07899 D37 -1.20264 0.00005 0.00000 0.00228 0.00228 -1.20036 D38 0.00318 -0.00001 0.00068 -0.00483 -0.00415 -0.00097 D39 3.13411 -0.00001 0.00121 -0.00352 -0.00231 3.13180 D40 -3.13638 0.00001 0.00066 -0.00079 -0.00013 -3.13652 D41 -0.00545 0.00001 0.00119 0.00052 0.00171 -0.00374 D42 -3.13760 0.00007 0.00042 0.00198 0.00239 -3.13521 D43 -0.00665 -0.00007 -0.00057 0.00128 0.00072 -0.00594 D44 0.00177 0.00004 0.00044 -0.00243 -0.00199 -0.00022 D45 3.13272 -0.00009 -0.00054 -0.00313 -0.00367 3.12905 D46 3.12040 0.00000 0.00064 0.00102 0.00166 3.12206 D47 -0.00184 -0.00001 0.00063 -0.00024 0.00039 -0.00145 D48 -0.00949 0.00000 0.00005 -0.00041 -0.00036 -0.00985 D49 -3.13173 -0.00001 0.00004 -0.00167 -0.00163 -3.13336 D50 0.07465 -0.00011 0.00016 -0.00466 -0.00449 0.07016 D51 -1.86798 -0.00012 0.00016 -0.00494 -0.00477 -1.87275 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.008991 0.001800 NO RMS Displacement 0.001925 0.001200 NO Predicted change in Energy=-2.738465D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.405526 0.567213 -0.180148 2 6 0 -2.949801 0.386976 0.196252 3 6 0 -3.826801 2.876260 0.181251 4 6 0 -4.842502 1.836745 -0.160346 5 6 0 -2.099259 1.306073 -0.676830 6 6 0 -2.598164 2.704008 -0.679551 7 1 0 -4.220936 3.908045 0.170945 8 1 0 -2.604724 -0.666017 0.222329 9 6 0 -2.039885 3.716315 -1.347732 10 6 0 -1.031092 0.862763 -1.340340 11 1 0 -5.856770 2.151560 -0.373033 12 1 0 -4.998526 -0.304377 -0.411965 13 1 0 -1.150944 3.611717 -1.953302 14 1 0 -0.409892 1.495785 -1.960317 15 1 0 -2.418799 4.727306 -1.327236 16 1 0 -0.689546 -0.162358 -1.306298 17 16 0 -3.235562 2.429078 1.907728 18 8 0 -2.820888 0.813898 1.570053 19 8 0 -2.052085 3.234104 2.174632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514363 0.000000 3 C 2.407744 2.639297 0.000000 4 C 1.342777 2.410666 1.492961 0.000000 5 C 2.472140 1.526576 2.487206 2.841435 0.000000 6 C 2.842860 2.501863 1.510033 2.461458 1.484297 7 H 3.364297 3.743575 1.104549 2.187780 3.462730 8 H 2.219399 1.108400 3.747384 3.379039 2.225560 9 C 4.108084 3.781050 2.497309 3.577337 2.502579 10 C 3.580531 2.503784 3.766351 4.107052 1.333323 11 H 2.157190 3.447943 2.225578 1.083090 3.863422 12 H 1.079378 2.246145 3.441118 2.161494 3.327079 13 H 4.796393 4.272637 3.501060 4.471333 2.800835 14 H 4.471726 3.511608 4.262311 4.796267 2.130091 15 H 4.750712 4.630491 2.772071 3.948584 3.497137 16 H 3.950822 2.769148 4.613933 4.749386 2.130684 17 S 3.032257 2.679737 1.878897 2.685153 3.038464 18 O 2.373843 1.444372 2.682158 2.850863 2.410699 19 O 4.265674 3.581344 2.692812 3.897585 3.442436 6 7 8 9 10 6 C 0.000000 7 H 2.192359 0.000000 8 H 3.488624 4.851476 0.000000 9 C 1.335255 2.664606 4.689240 0.000000 10 C 2.506500 4.661849 2.693588 3.026629 0.000000 11 H 3.319287 2.461119 4.343846 4.238763 5.087618 12 H 3.857943 4.323069 2.502679 5.078896 4.238470 13 H 2.130920 3.745008 5.014564 1.080681 2.819014 14 H 2.808683 4.988520 3.775528 2.821859 1.082118 15 H 2.131995 2.482627 5.614592 1.079860 4.106166 16 H 3.500242 5.587589 2.501655 4.107218 1.081058 17 S 2.678782 2.484898 3.580243 3.699276 4.226461 18 O 2.946667 3.673062 2.013265 4.188970 3.417037 19 O 2.953907 3.028675 4.396344 3.555240 4.361274 11 12 13 14 15 11 H 0.000000 12 H 2.601869 0.000000 13 H 5.174371 5.702227 0.000000 14 H 5.711216 5.166579 2.241958 0.000000 15 H 4.400525 5.728049 1.801098 3.857360 0.000000 16 H 5.738067 4.403103 3.856832 1.804269 5.186480 17 S 3.485631 3.995096 4.544427 4.880289 4.051413 18 O 3.844672 3.149768 4.799014 4.329132 4.885768 19 O 4.705117 5.281368 4.241991 4.776647 3.824554 16 17 18 19 16 H 0.000000 17 S 4.850536 0.000000 18 O 3.710673 1.701407 0.000000 19 O 5.050678 1.455995 2.610359 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132074 1.913871 0.860104 2 6 0 0.453091 1.405792 -0.529895 3 6 0 -0.457803 -0.400464 1.165276 4 6 0 -0.352299 0.988091 1.703529 5 6 0 1.373371 0.193760 -0.409491 6 6 0 0.854125 -0.817624 0.544775 7 1 0 -0.844636 -1.135063 1.893803 8 1 0 0.810167 2.181882 -1.236105 9 6 0 1.450554 -1.976794 0.833747 10 6 0 2.504818 0.092135 -1.107526 11 1 0 -0.661788 1.174360 2.724608 12 1 0 0.281215 2.959359 1.083193 13 1 0 2.380128 -2.296307 0.384666 14 1 0 3.169933 -0.759034 -1.043401 15 1 0 1.047667 -2.699777 1.527343 16 1 0 2.847185 0.845151 -1.803541 17 16 0 -1.627980 -0.266528 -0.298625 18 8 0 -0.796275 0.974693 -1.112519 19 8 0 -1.544948 -1.524535 -1.026941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3557568 1.1216768 0.9704963 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8708623364 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: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000240 -0.000094 0.000806 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) = -0.323556378998E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004897 0.000221579 -0.000197208 2 6 -0.000175694 -0.000120296 0.000052353 3 6 -0.000027958 0.000065186 -0.000236821 4 6 -0.000055581 -0.000127040 0.000415376 5 6 0.000274186 0.000084204 0.000254030 6 6 -0.000228534 -0.000007334 -0.000202174 7 1 0.000077953 0.000001291 -0.000003157 8 1 0.000007603 0.000015653 0.000014824 9 6 0.000005620 0.000012635 -0.000049806 10 6 -0.000026861 -0.000072722 -0.000111549 11 1 0.000048857 -0.000000851 -0.000083037 12 1 -0.000023749 -0.000001771 -0.000008673 13 1 0.000021494 -0.000014236 0.000037156 14 1 -0.000029643 -0.000007261 0.000037904 15 1 0.000001088 0.000017067 0.000036877 16 1 0.000014688 -0.000001655 0.000007928 17 16 -0.000100119 0.000008795 0.000063840 18 8 0.000246127 -0.000103394 -0.000090401 19 8 -0.000034374 0.000030152 0.000062537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415376 RMS 0.000116420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121324 RMS 0.000041306 Search for a local minimum. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 18 17 19 21 20 22 23 24 25 26 DE= -1.99D-06 DEPred=-2.74D-06 R= 7.25D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 2.3784D-01 5.4987D-02 Trust test= 7.25D-01 RLast= 1.83D-02 DXMaxT set to 1.41D-01 ITU= 1 1 0 1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 ITU= 0 1 1 0 1 0 Eigenvalues --- 0.00221 0.00451 0.00787 0.01126 0.01345 Eigenvalues --- 0.01435 0.01706 0.01928 0.02000 0.04040 Eigenvalues --- 0.04493 0.04919 0.05017 0.06579 0.07706 Eigenvalues --- 0.07744 0.09098 0.10131 0.11863 0.12659 Eigenvalues --- 0.12973 0.15017 0.15527 0.16012 0.16027 Eigenvalues --- 0.16056 0.16107 0.17991 0.20447 0.22216 Eigenvalues --- 0.22895 0.25476 0.27240 0.27817 0.29037 Eigenvalues --- 0.29971 0.30214 0.31532 0.32001 0.35388 Eigenvalues --- 0.35759 0.36627 0.37138 0.37199 0.37252 Eigenvalues --- 0.37900 0.43742 0.61254 0.65273 0.79406 Eigenvalues --- 0.90102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-8.60476560D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74359 0.58669 -0.20202 -0.10756 -0.02070 Iteration 1 RMS(Cart)= 0.00243873 RMS(Int)= 0.00000553 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000450 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86173 0.00005 0.00013 -0.00040 -0.00026 2.86147 R2 2.53748 -0.00012 0.00045 -0.00035 0.00010 2.53758 R3 2.03973 0.00002 -0.00006 -0.00003 -0.00009 2.03964 R4 2.88481 0.00004 0.00018 0.00007 0.00025 2.88506 R5 2.09457 -0.00001 0.00022 0.00011 0.00033 2.09491 R6 2.72947 -0.00005 0.00015 -0.00051 -0.00037 2.72910 R7 2.82129 -0.00004 0.00028 -0.00070 -0.00042 2.82087 R8 2.85355 -0.00002 0.00015 -0.00057 -0.00042 2.85313 R9 2.08730 -0.00003 0.00014 0.00010 0.00024 2.08753 R10 3.55060 0.00010 0.00027 0.00058 0.00085 3.55145 R11 2.04674 -0.00003 0.00008 -0.00006 0.00002 2.04676 R12 2.80491 0.00008 -0.00028 -0.00024 -0.00051 2.80440 R13 2.51961 0.00003 -0.00015 -0.00034 -0.00049 2.51913 R14 2.52327 0.00001 -0.00052 0.00040 -0.00012 2.52315 R15 2.04219 0.00000 -0.00003 -0.00007 -0.00010 2.04209 R16 2.04064 0.00002 -0.00010 -0.00016 -0.00026 2.04038 R17 2.04491 -0.00004 0.00016 0.00048 0.00064 2.04554 R18 2.04290 0.00001 -0.00012 0.00000 -0.00012 2.04279 R19 3.21519 0.00012 0.00017 0.00053 0.00070 3.21589 R20 2.75143 0.00000 0.00022 -0.00065 -0.00044 2.75100 A1 2.00610 0.00003 -0.00004 0.00032 0.00027 2.00637 A2 2.07761 0.00000 0.00005 0.00004 0.00007 2.07768 A3 2.19917 -0.00003 0.00005 -0.00037 -0.00034 2.19883 A4 1.89840 -0.00002 0.00017 -0.00010 0.00007 1.89847 A5 2.00225 0.00005 -0.00008 0.00001 -0.00008 2.00217 A6 1.86192 0.00001 0.00020 0.00096 0.00116 1.86308 A7 1.99540 -0.00002 -0.00011 0.00015 0.00004 1.99544 A8 1.89262 0.00000 -0.00024 -0.00080 -0.00104 1.89158 A9 1.80353 -0.00002 0.00007 -0.00022 -0.00015 1.80338 A10 1.92164 0.00002 0.00016 0.00081 0.00096 1.92260 A11 1.98834 0.00003 0.00014 0.00001 0.00015 1.98849 A12 1.83238 -0.00007 -0.00038 -0.00123 -0.00161 1.83076 A13 1.97314 -0.00002 -0.00001 -0.00060 -0.00060 1.97253 A14 1.81381 0.00003 0.00002 0.00066 0.00069 1.81450 A15 1.92110 0.00000 0.00002 0.00036 0.00038 1.92148 A16 2.02670 0.00003 -0.00015 -0.00018 -0.00032 2.02638 A17 2.18543 -0.00002 -0.00004 -0.00017 -0.00022 2.18521 A18 2.07105 -0.00002 0.00018 0.00034 0.00051 2.07156 A19 1.96147 0.00000 -0.00011 -0.00013 -0.00024 1.96123 A20 2.13033 -0.00004 0.00013 -0.00078 -0.00066 2.12966 A21 2.19138 0.00005 -0.00001 0.00093 0.00091 2.19229 A22 1.96046 -0.00001 0.00027 0.00011 0.00037 1.96083 A23 2.14002 0.00001 0.00005 0.00026 0.00030 2.14032 A24 2.18268 0.00000 -0.00030 -0.00039 -0.00070 2.18198 A25 2.15431 -0.00002 -0.00013 -0.00034 -0.00047 2.15384 A26 2.15745 -0.00001 0.00007 -0.00020 -0.00013 2.15732 A27 1.97131 0.00003 0.00008 0.00053 0.00061 1.97192 A28 2.15377 -0.00003 0.00011 -0.00036 -0.00026 2.15351 A29 2.15642 0.00002 -0.00003 -0.00003 -0.00006 2.15636 A30 1.97294 0.00001 -0.00006 0.00035 0.00028 1.97322 A31 1.69135 -0.00001 0.00005 -0.00017 -0.00013 1.69122 A32 1.86777 0.00003 0.00026 0.00061 0.00087 1.86864 A33 1.94245 0.00001 0.00014 -0.00020 -0.00006 1.94240 A34 2.03489 -0.00002 -0.00010 0.00003 -0.00008 2.03482 D1 -0.92722 -0.00003 -0.00113 0.00029 -0.00085 -0.92807 D2 3.09657 -0.00002 -0.00106 0.00016 -0.00090 3.09567 D3 1.11097 -0.00003 -0.00122 -0.00019 -0.00141 1.10956 D4 2.23955 0.00000 -0.00135 0.00047 -0.00088 2.23867 D5 -0.01985 0.00001 -0.00128 0.00035 -0.00093 -0.02078 D6 -2.00544 0.00000 -0.00144 0.00000 -0.00145 -2.00689 D7 0.03461 0.00009 0.00214 -0.00021 0.00193 0.03654 D8 -3.11025 -0.00001 -0.00026 -0.00376 -0.00402 -3.11428 D9 -3.13419 0.00006 0.00237 -0.00040 0.00197 -3.13222 D10 0.00413 -0.00004 -0.00002 -0.00396 -0.00398 0.00015 D11 0.87944 -0.00007 -0.00099 0.00070 -0.00028 0.87916 D12 -2.26796 -0.00001 0.00090 0.00372 0.00462 -2.26334 D13 -3.14057 -0.00004 -0.00105 0.00075 -0.00029 -3.14086 D14 -0.00478 0.00002 0.00084 0.00377 0.00461 -0.00017 D15 -1.13902 -0.00008 -0.00118 0.00005 -0.00114 -1.14016 D16 1.99676 -0.00001 0.00071 0.00307 0.00377 2.00053 D17 -1.04973 0.00008 -0.00051 0.00390 0.00339 -1.04634 D18 0.99230 0.00005 -0.00033 0.00389 0.00356 0.99586 D19 3.11619 0.00002 -0.00054 0.00356 0.00302 3.11921 D20 0.88747 -0.00006 -0.00156 -0.00041 -0.00197 0.88550 D21 -2.25108 0.00003 0.00067 0.00290 0.00357 -2.24750 D22 3.12512 -0.00005 -0.00132 -0.00053 -0.00184 3.12328 D23 -0.01342 0.00005 0.00092 0.00278 0.00370 -0.00973 D24 -1.05507 -0.00007 -0.00147 -0.00091 -0.00237 -1.05744 D25 2.08957 0.00002 0.00077 0.00240 0.00317 2.09274 D26 -0.87439 0.00000 -0.00077 0.00146 0.00069 -0.87370 D27 2.27577 0.00004 -0.00125 0.00464 0.00339 2.27916 D28 -3.12037 -0.00004 -0.00109 0.00125 0.00017 -3.12020 D29 0.02979 0.00000 -0.00157 0.00444 0.00287 0.03266 D30 1.08021 -0.00005 -0.00112 0.00071 -0.00041 1.07980 D31 -2.05281 -0.00001 -0.00161 0.00390 0.00229 -2.05052 D32 0.93210 0.00004 -0.00008 0.00333 0.00325 0.93534 D33 2.93594 0.00005 0.00016 0.00321 0.00337 2.93931 D34 -1.08644 0.00003 -0.00011 0.00265 0.00254 -1.08390 D35 0.91739 0.00004 0.00013 0.00254 0.00267 0.92006 D36 3.07899 0.00003 -0.00013 0.00279 0.00266 3.08165 D37 -1.20036 0.00005 0.00011 0.00267 0.00278 -1.19758 D38 -0.00097 0.00004 0.00165 -0.00172 -0.00007 -0.00104 D39 3.13180 0.00000 0.00215 -0.00500 -0.00284 3.12896 D40 -3.13652 -0.00002 -0.00031 -0.00486 -0.00518 3.14149 D41 -0.00374 -0.00006 0.00019 -0.00814 -0.00795 -0.01169 D42 -3.13521 -0.00003 -0.00065 -0.00031 -0.00096 -3.13617 D43 -0.00594 -0.00005 -0.00006 -0.00409 -0.00415 -0.01009 D44 -0.00022 0.00005 0.00149 0.00312 0.00462 0.00440 D45 3.12905 0.00002 0.00209 -0.00067 0.00142 3.13048 D46 3.12206 -0.00006 0.00028 -0.00225 -0.00197 3.12009 D47 -0.00145 0.00001 -0.00074 -0.00177 -0.00251 -0.00395 D48 -0.00985 -0.00001 -0.00027 0.00134 0.00107 -0.00878 D49 -3.13336 0.00005 -0.00129 0.00183 0.00054 -3.13282 D50 0.07016 -0.00005 0.00069 -0.00461 -0.00392 0.06624 D51 -1.87275 -0.00008 0.00034 -0.00515 -0.00481 -1.87756 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.008374 0.001800 NO RMS Displacement 0.002439 0.001200 NO Predicted change in Energy=-3.052176D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.404437 0.566962 -0.179294 2 6 0 -2.948746 0.387506 0.197053 3 6 0 -3.827060 2.876194 0.180490 4 6 0 -4.842576 1.836143 -0.159055 5 6 0 -2.098482 1.306684 -0.676448 6 6 0 -2.598310 2.704000 -0.679770 7 1 0 -4.221297 3.908062 0.168934 8 1 0 -2.603253 -0.665525 0.223537 9 6 0 -2.038280 3.716471 -1.346110 10 6 0 -1.033522 0.861703 -1.343464 11 1 0 -5.856350 2.150243 -0.375181 12 1 0 -4.996894 -0.304821 -0.411552 13 1 0 -1.148116 3.611437 -1.949712 14 1 0 -0.412671 1.494362 -1.964749 15 1 0 -2.417212 4.727316 -1.326090 16 1 0 -0.692641 -0.163568 -1.309224 17 16 0 -3.237305 2.429678 1.908137 18 8 0 -2.818162 0.815313 1.570218 19 8 0 -2.056390 3.236935 2.178370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514225 0.000000 3 C 2.407355 2.639181 0.000000 4 C 1.342831 2.410799 1.492738 0.000000 5 C 2.472201 1.526709 2.487103 2.842195 0.000000 6 C 2.842447 2.501553 1.509809 2.461920 1.484025 7 H 3.364187 3.743593 1.104676 2.187787 3.462395 8 H 2.219360 1.108576 3.747442 3.379243 2.225842 9 C 4.108475 3.780517 2.497260 3.578939 2.501828 10 C 3.578440 2.503226 3.766227 4.106246 1.333064 11 H 2.157128 3.448022 2.225711 1.083101 3.863149 12 H 1.079331 2.246025 3.440622 2.161318 3.326847 13 H 4.796544 4.271370 3.500727 4.472936 2.799336 14 H 4.470135 3.511437 4.262576 4.795977 2.130000 15 H 4.751079 4.629951 2.772023 3.950094 3.496333 16 H 3.948145 2.768134 4.613457 4.748020 2.130361 17 S 3.031382 2.679839 1.879348 2.683740 3.039426 18 O 2.374603 1.444179 2.682620 2.851444 2.409750 19 O 4.266223 3.583456 2.693870 3.897256 3.446393 6 7 8 9 10 6 C 0.000000 7 H 2.191837 0.000000 8 H 3.488508 4.851674 0.000000 9 C 1.335193 2.664137 4.688803 0.000000 10 C 2.506614 4.661498 2.692949 3.026425 0.000000 11 H 3.318772 2.461582 4.343921 4.239509 5.085035 12 H 3.857221 4.322835 2.502591 5.079133 4.235276 13 H 2.130553 3.744474 5.013266 1.080629 2.818103 14 H 2.809166 4.988404 3.775228 2.821894 1.082454 15 H 2.131744 2.482136 5.614151 1.079721 4.105833 16 H 3.500106 5.586997 2.500351 4.106922 1.080996 17 S 2.679706 2.485696 3.580528 3.699137 4.229434 18 O 2.945831 3.673892 2.013111 4.186873 3.417110 19 O 2.957475 3.029038 4.398820 3.556999 4.369360 11 12 13 14 15 11 H 0.000000 12 H 2.601409 0.000000 13 H 5.175105 5.702290 0.000000 14 H 5.708813 5.163775 2.241230 0.000000 15 H 4.401501 5.728311 1.801304 3.857209 0.000000 16 H 5.734985 4.399132 3.855950 1.804668 5.186056 17 S 3.485831 3.994321 4.543595 4.883913 4.051162 18 O 3.846713 3.151029 4.795547 4.329375 4.883967 19 O 4.705446 5.281884 4.243380 4.785792 3.825268 16 17 18 19 16 H 0.000000 17 S 4.853005 0.000000 18 O 3.710423 1.701777 0.000000 19 O 5.058315 1.455764 2.610440 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138497 1.912489 0.860489 2 6 0 0.457840 1.404125 -0.529642 3 6 0 -0.457979 -0.399815 1.165159 4 6 0 -0.349683 0.988252 1.703498 5 6 0 1.374469 0.189091 -0.409962 6 6 0 0.852209 -0.820632 0.543996 7 1 0 -0.846171 -1.133955 1.893619 8 1 0 0.817268 2.179637 -1.235569 9 6 0 1.443988 -1.982932 0.829645 10 6 0 2.507752 0.087494 -1.104519 11 1 0 -0.655254 1.174846 2.725709 12 1 0 0.291621 2.957185 1.084361 13 1 0 2.371449 -2.305115 0.378232 14 1 0 3.171224 -0.765388 -1.040469 15 1 0 1.039189 -2.705198 1.522659 16 1 0 2.852152 0.840563 -1.799378 17 16 0 -1.629422 -0.260546 -0.297810 18 8 0 -0.791797 0.976055 -1.113436 19 8 0 -1.554864 -1.518839 -1.026088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3568154 1.1209373 0.9697189 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8566143345 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: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000350 -0.000087 0.001675 Ang= -0.20 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) = -0.323573425413E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108712 0.000257543 -0.000071777 2 6 0.000037234 -0.000123393 0.000153720 3 6 -0.000091044 0.000225468 0.000026724 4 6 0.000045131 -0.000238818 -0.000128516 5 6 -0.000307174 -0.000198266 0.000028260 6 6 -0.000027100 0.000041313 0.000081071 7 1 0.000075980 -0.000055313 0.000048451 8 1 -0.000015744 0.000082070 0.000003450 9 6 -0.000026333 0.000056561 -0.000130205 10 6 0.000494162 0.000069735 -0.000143780 11 1 0.000017368 0.000004147 0.000101914 12 1 -0.000033526 -0.000044704 0.000001443 13 1 0.000047407 0.000028673 -0.000004884 14 1 -0.000134335 -0.000136265 0.000069299 15 1 0.000008892 0.000098786 0.000022100 16 1 0.000019455 -0.000032531 -0.000055461 17 16 -0.000200594 -0.000070482 -0.000074113 18 8 0.000112351 -0.000065866 0.000037489 19 8 0.000086583 0.000101343 0.000034815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494162 RMS 0.000123716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000401086 RMS 0.000068959 Search for a local minimum. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 18 17 19 21 20 22 23 24 25 26 27 DE= -1.70D-06 DEPred=-3.05D-06 R= 5.59D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 2.3784D-01 6.4893D-02 Trust test= 5.59D-01 RLast= 2.16D-02 DXMaxT set to 1.41D-01 ITU= 1 1 1 0 1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 ITU= 1 0 1 1 0 1 0 Eigenvalues --- 0.00225 0.00475 0.00797 0.01115 0.01348 Eigenvalues --- 0.01481 0.01741 0.01940 0.02265 0.04096 Eigenvalues --- 0.04339 0.04879 0.05022 0.06605 0.07709 Eigenvalues --- 0.07814 0.09104 0.10207 0.12055 0.12591 Eigenvalues --- 0.13231 0.15024 0.15491 0.16020 0.16028 Eigenvalues --- 0.16060 0.16134 0.17988 0.20451 0.22626 Eigenvalues --- 0.23057 0.25923 0.27246 0.27855 0.29183 Eigenvalues --- 0.29870 0.30422 0.31533 0.32514 0.35327 Eigenvalues --- 0.35659 0.37086 0.37173 0.37198 0.37360 Eigenvalues --- 0.38086 0.44304 0.60257 0.64692 0.79219 Eigenvalues --- 0.97948 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-7.24528613D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.75869 0.25874 -0.02041 0.02389 -0.02091 Iteration 1 RMS(Cart)= 0.00086134 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86147 0.00012 0.00009 0.00020 0.00028 2.86176 R2 2.53758 -0.00014 0.00000 -0.00001 -0.00001 2.53758 R3 2.03964 0.00005 0.00002 0.00010 0.00012 2.03976 R4 2.88506 0.00006 0.00000 0.00012 0.00011 2.88518 R5 2.09491 -0.00008 -0.00006 -0.00007 -0.00012 2.09478 R6 2.72910 0.00003 -0.00001 -0.00006 -0.00007 2.72903 R7 2.82087 0.00007 0.00003 0.00005 0.00008 2.82095 R8 2.85313 0.00006 0.00008 0.00002 0.00010 2.85322 R9 2.08753 -0.00008 -0.00006 -0.00011 -0.00017 2.08736 R10 3.55145 -0.00004 -0.00012 0.00030 0.00018 3.55164 R11 2.04676 -0.00004 0.00001 -0.00003 -0.00001 2.04675 R12 2.80440 0.00026 0.00018 0.00012 0.00030 2.80470 R13 2.51913 0.00040 0.00012 0.00010 0.00022 2.51935 R14 2.52315 0.00021 0.00003 0.00008 0.00011 2.52326 R15 2.04209 0.00004 0.00004 0.00000 0.00004 2.04213 R16 2.04038 0.00009 0.00006 0.00006 0.00012 2.04050 R17 2.04554 -0.00020 -0.00012 -0.00017 -0.00030 2.04525 R18 2.04279 0.00004 0.00000 0.00004 0.00003 2.04282 R19 3.21589 0.00007 -0.00010 0.00036 0.00026 3.21615 R20 2.75100 0.00013 0.00005 0.00012 0.00016 2.75116 A1 2.00637 0.00003 -0.00007 0.00013 0.00006 2.00644 A2 2.07768 -0.00001 -0.00003 -0.00003 -0.00006 2.07762 A3 2.19883 -0.00002 0.00008 -0.00009 -0.00001 2.19882 A4 1.89847 -0.00004 -0.00005 -0.00040 -0.00045 1.89802 A5 2.00217 0.00004 0.00005 0.00013 0.00017 2.00234 A6 1.86308 -0.00001 -0.00021 0.00066 0.00046 1.86353 A7 1.99544 -0.00002 0.00002 -0.00003 -0.00002 1.99543 A8 1.89158 0.00005 0.00025 -0.00016 0.00008 1.89166 A9 1.80338 -0.00001 -0.00005 -0.00012 -0.00017 1.80320 A10 1.92260 -0.00002 -0.00013 0.00049 0.00036 1.92296 A11 1.98849 0.00005 -0.00008 0.00043 0.00035 1.98884 A12 1.83076 -0.00004 0.00035 -0.00102 -0.00067 1.83010 A13 1.97253 0.00000 0.00014 -0.00003 0.00010 1.97263 A14 1.81450 0.00004 -0.00023 0.00023 0.00000 1.81450 A15 1.92148 -0.00002 -0.00004 -0.00021 -0.00024 1.92124 A16 2.02638 0.00005 0.00008 -0.00001 0.00007 2.02645 A17 2.18521 0.00000 0.00006 0.00001 0.00007 2.18528 A18 2.07156 -0.00005 -0.00013 0.00000 -0.00012 2.07143 A19 1.96123 -0.00003 0.00000 -0.00010 -0.00010 1.96113 A20 2.12966 0.00006 0.00018 -0.00002 0.00016 2.12982 A21 2.19229 -0.00003 -0.00019 0.00012 -0.00006 2.19222 A22 1.96083 -0.00003 -0.00006 0.00021 0.00016 1.96098 A23 2.14032 -0.00006 -0.00007 -0.00007 -0.00013 2.14018 A24 2.18198 0.00009 0.00013 -0.00015 -0.00002 2.18196 A25 2.15384 0.00002 0.00011 -0.00013 -0.00002 2.15381 A26 2.15732 0.00001 0.00004 -0.00001 0.00003 2.15735 A27 1.97192 -0.00003 -0.00015 0.00012 -0.00003 1.97189 A28 2.15351 -0.00001 0.00006 -0.00014 -0.00008 2.15343 A29 2.15636 0.00005 0.00005 0.00013 0.00018 2.15654 A30 1.97322 -0.00004 -0.00009 0.00001 -0.00008 1.97315 A31 1.69122 0.00006 0.00000 0.00015 0.00015 1.69137 A32 1.86864 -0.00003 -0.00017 0.00020 0.00003 1.86867 A33 1.94240 0.00001 0.00003 -0.00002 0.00001 1.94240 A34 2.03482 -0.00004 0.00004 -0.00007 -0.00003 2.03478 D1 -0.92807 -0.00004 0.00011 -0.00082 -0.00071 -0.92878 D2 3.09567 -0.00002 0.00009 -0.00053 -0.00043 3.09523 D3 1.10956 -0.00002 0.00026 -0.00086 -0.00060 1.10896 D4 2.23867 -0.00001 0.00094 -0.00142 -0.00047 2.23819 D5 -0.02078 0.00002 0.00093 -0.00113 -0.00020 -0.02098 D6 -2.00689 0.00002 0.00110 -0.00146 -0.00037 -2.00725 D7 0.03654 0.00001 -0.00037 0.00099 0.00062 0.03715 D8 -3.11428 0.00006 0.00166 0.00139 0.00305 -3.11123 D9 -3.13222 -0.00002 -0.00127 0.00164 0.00036 -3.13186 D10 0.00015 0.00003 0.00075 0.00204 0.00279 0.00294 D11 0.87916 0.00001 0.00022 0.00095 0.00117 0.88032 D12 -2.26334 -0.00002 -0.00071 -0.00027 -0.00098 -2.26432 D13 -3.14086 0.00001 0.00025 0.00074 0.00100 -3.13987 D14 -0.00017 -0.00002 -0.00068 -0.00047 -0.00115 -0.00132 D15 -1.14016 0.00001 0.00036 0.00047 0.00082 -1.13934 D16 2.00053 -0.00002 -0.00057 -0.00075 -0.00132 1.99921 D17 -1.04634 0.00006 -0.00068 0.00214 0.00146 -1.04487 D18 0.99586 0.00004 -0.00072 0.00194 0.00122 0.99708 D19 3.11921 0.00003 -0.00061 0.00175 0.00115 3.12035 D20 0.88550 0.00002 0.00034 -0.00119 -0.00085 0.88465 D21 -2.24750 -0.00003 -0.00154 -0.00156 -0.00311 -2.25061 D22 3.12328 0.00004 0.00035 -0.00047 -0.00012 3.12316 D23 -0.00973 -0.00001 -0.00154 -0.00084 -0.00238 -0.01211 D24 -1.05744 0.00001 0.00049 -0.00116 -0.00067 -1.05811 D25 2.09274 -0.00004 -0.00140 -0.00153 -0.00293 2.08980 D26 -0.87370 0.00002 0.00003 0.00132 0.00135 -0.87235 D27 2.27916 0.00002 -0.00037 0.00127 0.00090 2.28007 D28 -3.12020 -0.00002 0.00014 0.00036 0.00050 -3.11970 D29 0.03266 -0.00002 -0.00025 0.00030 0.00005 0.03271 D30 1.07980 -0.00002 0.00026 0.00048 0.00074 1.08054 D31 -2.05052 -0.00002 -0.00014 0.00042 0.00029 -2.05023 D32 0.93534 -0.00002 -0.00067 0.00179 0.00112 0.93647 D33 2.93931 0.00001 -0.00069 0.00188 0.00120 2.94050 D34 -1.08390 0.00001 -0.00057 0.00157 0.00099 -1.08291 D35 0.92006 0.00004 -0.00059 0.00166 0.00107 0.92113 D36 3.08165 0.00000 -0.00058 0.00158 0.00100 3.08264 D37 -1.19758 0.00003 -0.00060 0.00167 0.00107 -1.19650 D38 -0.00104 -0.00002 -0.00021 -0.00137 -0.00158 -0.00263 D39 3.12896 -0.00002 0.00019 -0.00132 -0.00112 3.12784 D40 3.14149 0.00001 0.00076 -0.00011 0.00065 -3.14104 D41 -0.01169 0.00001 0.00116 -0.00005 0.00111 -0.01058 D42 -3.13617 -0.00003 -0.00005 -0.00001 -0.00007 -3.13624 D43 -0.01009 0.00005 0.00112 0.00064 0.00175 -0.00834 D44 0.00440 -0.00006 -0.00111 -0.00140 -0.00251 0.00189 D45 3.13048 0.00002 0.00006 -0.00074 -0.00068 3.12979 D46 3.12009 -0.00003 0.00017 -0.00027 -0.00010 3.11999 D47 -0.00395 0.00004 0.00019 0.00090 0.00109 -0.00286 D48 -0.00878 -0.00002 -0.00027 -0.00033 -0.00060 -0.00938 D49 -3.13282 0.00004 -0.00026 0.00084 0.00058 -3.13224 D50 0.06624 -0.00003 0.00081 -0.00239 -0.00159 0.06465 D51 -1.87756 -0.00002 0.00098 -0.00268 -0.00170 -1.87925 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.004764 0.001800 NO RMS Displacement 0.000861 0.001200 YES Predicted change in Energy=-9.041957D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.404482 0.566852 -0.179432 2 6 0 -2.948658 0.387430 0.197020 3 6 0 -3.827262 2.876304 0.179777 4 6 0 -4.842773 1.835976 -0.159117 5 6 0 -2.098844 1.306262 -0.677387 6 6 0 -2.598173 2.703926 -0.680053 7 1 0 -4.221304 3.908150 0.168264 8 1 0 -2.603062 -0.665488 0.223890 9 6 0 -2.037715 3.716515 -1.345970 10 6 0 -1.033267 0.861458 -1.343769 11 1 0 -5.857178 2.149779 -0.372660 12 1 0 -4.996913 -0.305050 -0.411600 13 1 0 -1.147275 3.611483 -1.949203 14 1 0 -0.413022 1.493960 -1.965546 15 1 0 -2.415929 4.727681 -1.325089 16 1 0 -0.692262 -0.163797 -1.309718 17 16 0 -3.238153 2.429832 1.907761 18 8 0 -2.817381 0.815731 1.569924 19 8 0 -2.058049 3.238092 2.178998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514376 0.000000 3 C 2.407443 2.639458 0.000000 4 C 1.342828 2.410973 1.492781 0.000000 5 C 2.471974 1.526769 2.487407 2.842243 0.000000 6 C 2.842615 2.501649 1.509861 2.462304 1.484184 7 H 3.364330 3.743785 1.104584 2.187992 3.462627 8 H 2.219560 1.108510 3.747653 3.379396 2.225833 9 C 4.108866 3.780667 2.497266 3.579581 2.502011 10 C 3.578766 2.503489 3.766591 4.106753 1.333180 11 H 2.157155 3.448173 2.225665 1.083093 3.863865 12 H 1.079393 2.246174 3.440759 2.161365 3.326526 13 H 4.797006 4.271507 3.500768 4.473650 2.799472 14 H 4.470066 3.511488 4.262666 4.796129 2.129925 15 H 4.751775 4.630161 2.772017 3.951079 3.496594 16 H 3.948667 2.768651 4.614004 4.748654 2.130583 17 S 3.031072 2.679897 1.879446 2.683180 3.040301 18 O 2.375095 1.444139 2.682971 2.851788 2.409839 19 O 4.266552 3.584368 2.694048 3.897102 3.448560 6 7 8 9 10 6 C 0.000000 7 H 2.191883 0.000000 8 H 3.488565 4.851800 0.000000 9 C 1.335252 2.664149 4.688926 0.000000 10 C 2.506818 4.661776 2.693209 3.026594 0.000000 11 H 3.320042 2.461819 4.344061 4.241497 5.086545 12 H 3.857454 4.323062 2.502855 5.079654 4.235584 13 H 2.130612 3.744507 5.013395 1.080650 2.818188 14 H 2.809163 4.988434 3.775330 2.821924 1.082298 15 H 2.131870 2.482159 5.614323 1.079786 4.106066 16 H 3.500401 5.587425 2.500960 4.107113 1.081014 17 S 2.679829 2.485530 3.580471 3.699104 4.230103 18 O 2.945459 3.674058 2.012895 4.186271 3.416835 19 O 2.958250 3.028482 4.399707 3.557345 4.371321 11 12 13 14 15 11 H 0.000000 12 H 2.601491 0.000000 13 H 5.177379 5.702909 0.000000 14 H 5.710186 5.163646 2.241272 0.000000 15 H 4.403964 5.729251 1.801360 3.857301 0.000000 16 H 5.736468 4.399612 3.855998 1.804506 5.186310 17 S 3.483969 3.994027 4.543594 4.884643 4.050615 18 O 3.846255 3.151657 4.794762 4.329028 4.883197 19 O 4.704122 5.282232 4.243934 4.788043 3.824340 16 17 18 19 16 H 0.000000 17 S 4.853930 0.000000 18 O 3.710517 1.701913 0.000000 19 O 5.060568 1.455850 2.610630 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139253 1.912346 0.860731 2 6 0 0.459049 1.403973 -0.529457 3 6 0 -0.458428 -0.399782 1.165077 4 6 0 -0.350102 0.988363 1.703330 5 6 0 1.375550 0.188858 -0.408842 6 6 0 0.851670 -0.821265 0.544049 7 1 0 -0.847445 -1.133898 1.892983 8 1 0 0.819041 2.179260 -1.235239 9 6 0 1.442350 -1.984284 0.829322 10 6 0 2.508834 0.086268 -1.103472 11 1 0 -0.658620 1.175518 2.724544 12 1 0 0.292846 2.956997 1.084788 13 1 0 2.369666 -2.307072 0.377993 14 1 0 3.171962 -0.766619 -1.038562 15 1 0 1.036176 -2.707047 1.521112 16 1 0 2.854315 0.839191 -1.797981 17 16 0 -1.629511 -0.259241 -0.298183 18 8 0 -0.790102 0.976024 -1.114283 19 8 0 -1.556750 -1.517942 -1.026110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3568902 1.1207019 0.9694480 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8414870546 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: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000047 0.000195 0.000334 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323583980557E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053237 0.000219306 0.000000199 2 6 -0.000006211 -0.000042972 -0.000000885 3 6 -0.000014268 0.000102074 0.000070791 4 6 0.000051694 -0.000212520 -0.000011000 5 6 -0.000112412 -0.000113033 0.000166260 6 6 -0.000085217 -0.000009164 -0.000039747 7 1 0.000051095 -0.000031988 0.000018097 8 1 -0.000023053 0.000050239 -0.000008243 9 6 -0.000002900 0.000026235 -0.000026791 10 6 0.000233456 0.000051612 -0.000153706 11 1 0.000035252 0.000006663 -0.000005285 12 1 -0.000014928 -0.000018189 0.000018060 13 1 0.000023094 0.000024396 -0.000014587 14 1 -0.000067142 -0.000082142 0.000058308 15 1 -0.000000305 0.000056723 0.000000961 16 1 0.000012146 -0.000014506 -0.000019233 17 16 -0.000106016 -0.000027850 -0.000060262 18 8 0.000056800 -0.000029187 -0.000004063 19 8 0.000022152 0.000044305 0.000011125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233456 RMS 0.000074000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214963 RMS 0.000039940 Search for a local minimum. Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 18 17 19 21 20 22 23 24 25 26 27 28 DE= -1.06D-06 DEPred=-9.04D-07 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 9.55D-03 DXNew= 2.3784D-01 2.8648D-02 Trust test= 1.17D+00 RLast= 9.55D-03 DXMaxT set to 1.41D-01 ITU= 1 1 1 1 0 1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 ITU= 0 1 0 1 1 0 1 0 Eigenvalues --- 0.00225 0.00503 0.00865 0.01026 0.01418 Eigenvalues --- 0.01584 0.01733 0.01951 0.02271 0.04114 Eigenvalues --- 0.04396 0.04804 0.05025 0.06631 0.07771 Eigenvalues --- 0.07778 0.09104 0.10196 0.11951 0.12665 Eigenvalues --- 0.13183 0.15032 0.15518 0.16012 0.16041 Eigenvalues --- 0.16058 0.16126 0.18064 0.20477 0.22394 Eigenvalues --- 0.23289 0.26008 0.27355 0.27847 0.29210 Eigenvalues --- 0.30032 0.30585 0.31513 0.32158 0.35376 Eigenvalues --- 0.35902 0.36612 0.37135 0.37197 0.37229 Eigenvalues --- 0.37749 0.44074 0.60726 0.65547 0.79770 Eigenvalues --- 0.91236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.58998080D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19723 -0.12860 -0.05629 -0.04843 0.03610 Iteration 1 RMS(Cart)= 0.00081276 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86176 0.00001 0.00006 0.00005 0.00011 2.86186 R2 2.53758 -0.00017 -0.00003 -0.00020 -0.00023 2.53735 R3 2.03976 0.00002 0.00002 0.00007 0.00009 2.03985 R4 2.88518 -0.00001 0.00007 -0.00003 0.00003 2.88521 R5 2.09478 -0.00006 -0.00001 -0.00015 -0.00016 2.09462 R6 2.72903 0.00000 -0.00013 0.00006 -0.00007 2.72896 R7 2.82095 0.00001 -0.00009 0.00015 0.00005 2.82100 R8 2.85322 0.00000 -0.00003 -0.00002 -0.00005 2.85318 R9 2.08736 -0.00005 -0.00004 -0.00011 -0.00015 2.08721 R10 3.55164 -0.00006 0.00012 -0.00005 0.00007 3.55170 R11 2.04675 -0.00003 0.00000 -0.00006 -0.00006 2.04669 R12 2.80470 0.00012 0.00014 0.00011 0.00025 2.80495 R13 2.51935 0.00021 0.00004 0.00016 0.00020 2.51955 R14 2.52326 0.00011 0.00008 0.00001 0.00009 2.52335 R15 2.04213 0.00002 0.00003 0.00001 0.00004 2.04217 R16 2.04050 0.00005 0.00002 0.00009 0.00011 2.04061 R17 2.04525 -0.00012 -0.00003 -0.00030 -0.00033 2.04491 R18 2.04282 0.00002 -0.00002 0.00004 0.00002 2.04284 R19 3.21615 0.00003 0.00012 0.00009 0.00021 3.21636 R20 2.75116 0.00004 -0.00005 0.00022 0.00017 2.75133 A1 2.00644 0.00003 0.00003 0.00016 0.00019 2.00663 A2 2.07762 -0.00001 -0.00002 -0.00009 -0.00011 2.07750 A3 2.19882 -0.00001 -0.00003 -0.00006 -0.00009 2.19873 A4 1.89802 -0.00001 -0.00012 0.00018 0.00006 1.89808 A5 2.00234 0.00002 0.00006 -0.00011 -0.00004 2.00230 A6 1.86353 -0.00002 0.00019 0.00002 0.00021 1.86374 A7 1.99543 -0.00001 0.00002 -0.00001 0.00001 1.99543 A8 1.89166 0.00003 -0.00003 -0.00018 -0.00021 1.89144 A9 1.80320 0.00000 -0.00011 0.00009 -0.00002 1.80318 A10 1.92296 -0.00002 0.00019 -0.00032 -0.00013 1.92283 A11 1.98884 0.00003 0.00003 0.00040 0.00042 1.98926 A12 1.83010 -0.00003 -0.00022 -0.00029 -0.00051 1.82959 A13 1.97263 -0.00001 -0.00002 -0.00004 -0.00006 1.97258 A14 1.81450 0.00004 -0.00002 0.00047 0.00045 1.81495 A15 1.92124 -0.00001 0.00002 -0.00024 -0.00022 1.92102 A16 2.02645 0.00004 0.00002 -0.00001 0.00001 2.02646 A17 2.18528 0.00000 0.00001 0.00006 0.00007 2.18535 A18 2.07143 -0.00003 -0.00003 -0.00005 -0.00007 2.07136 A19 1.96113 -0.00003 -0.00008 0.00001 -0.00007 1.96106 A20 2.12982 0.00005 0.00001 0.00017 0.00018 2.13001 A21 2.19222 -0.00003 0.00006 -0.00018 -0.00011 2.19211 A22 1.96098 -0.00002 0.00005 0.00004 0.00009 1.96108 A23 2.14018 -0.00005 -0.00002 -0.00016 -0.00018 2.14001 A24 2.18196 0.00007 -0.00004 0.00012 0.00008 2.18205 A25 2.15381 0.00002 -0.00002 0.00005 0.00003 2.15385 A26 2.15735 0.00000 0.00000 -0.00002 -0.00002 2.15733 A27 1.97189 -0.00003 0.00002 -0.00004 -0.00003 1.97187 A28 2.15343 0.00001 -0.00005 0.00001 -0.00004 2.15339 A29 2.15654 0.00002 0.00007 0.00001 0.00009 2.15662 A30 1.97315 -0.00002 -0.00002 -0.00002 -0.00004 1.97311 A31 1.69137 0.00001 0.00000 0.00026 0.00025 1.69163 A32 1.86867 -0.00002 0.00006 -0.00007 -0.00001 1.86866 A33 1.94240 0.00001 0.00000 -0.00002 -0.00002 1.94238 A34 2.03478 -0.00002 0.00002 -0.00022 -0.00020 2.03458 D1 -0.92878 -0.00001 -0.00020 0.00092 0.00072 -0.92806 D2 3.09523 0.00000 -0.00018 0.00087 0.00069 3.09592 D3 1.10896 0.00000 -0.00020 0.00081 0.00061 1.10957 D4 2.23819 0.00000 0.00032 0.00074 0.00106 2.23925 D5 -0.02098 0.00000 0.00035 0.00069 0.00103 -0.01995 D6 -2.00725 0.00001 0.00033 0.00063 0.00095 -2.00630 D7 0.03715 -0.00001 0.00018 -0.00121 -0.00103 0.03613 D8 -3.11123 0.00000 0.00069 -0.00135 -0.00066 -3.11189 D9 -3.13186 -0.00002 -0.00038 -0.00101 -0.00140 -3.13325 D10 0.00294 -0.00001 0.00012 -0.00115 -0.00103 0.00192 D11 0.88032 -0.00002 0.00038 -0.00038 0.00000 0.88032 D12 -2.26432 -0.00001 0.00031 -0.00017 0.00015 -2.26417 D13 -3.13987 -0.00001 0.00038 -0.00038 0.00000 -3.13987 D14 -0.00132 0.00000 0.00031 -0.00017 0.00014 -0.00118 D15 -1.13934 -0.00001 0.00023 -0.00040 -0.00017 -1.13950 D16 1.99921 0.00001 0.00017 -0.00019 -0.00002 1.99919 D17 -1.04487 0.00004 0.00060 0.00104 0.00164 -1.04323 D18 0.99708 0.00003 0.00055 0.00116 0.00171 0.99879 D19 3.12035 0.00003 0.00050 0.00111 0.00161 3.12196 D20 0.88465 0.00002 -0.00028 0.00090 0.00062 0.88528 D21 -2.25061 0.00001 -0.00075 0.00103 0.00028 -2.25034 D22 3.12316 0.00001 -0.00012 0.00090 0.00078 3.12394 D23 -0.01211 0.00001 -0.00059 0.00103 0.00044 -0.01167 D24 -1.05811 0.00000 -0.00023 0.00065 0.00041 -1.05770 D25 2.08980 -0.00001 -0.00070 0.00078 0.00007 2.08987 D26 -0.87235 0.00001 0.00050 -0.00030 0.00019 -0.87216 D27 2.28007 0.00001 0.00085 -0.00054 0.00031 2.28038 D28 -3.11970 -0.00001 0.00031 -0.00054 -0.00023 -3.11993 D29 0.03271 0.00000 0.00067 -0.00078 -0.00011 0.03260 D30 1.08054 -0.00001 0.00031 -0.00053 -0.00022 1.08032 D31 -2.05023 -0.00001 0.00067 -0.00077 -0.00010 -2.05033 D32 0.93647 -0.00001 0.00047 0.00079 0.00125 0.93772 D33 2.94050 0.00000 0.00048 0.00084 0.00132 2.94183 D34 -1.08291 0.00001 0.00035 0.00106 0.00141 -1.08150 D35 0.92113 0.00002 0.00036 0.00112 0.00148 0.92261 D36 3.08264 0.00001 0.00037 0.00096 0.00133 3.08397 D37 -1.19650 0.00002 0.00039 0.00101 0.00140 -1.19510 D38 -0.00263 0.00001 -0.00058 0.00019 -0.00039 -0.00302 D39 3.12784 0.00000 -0.00095 0.00043 -0.00052 3.12732 D40 -3.14104 0.00000 -0.00051 -0.00003 -0.00054 -3.14159 D41 -0.01058 -0.00001 -0.00088 0.00021 -0.00067 -0.01125 D42 -3.13624 -0.00001 -0.00025 -0.00008 -0.00033 -3.13657 D43 -0.00834 0.00000 0.00018 0.00010 0.00028 -0.00806 D44 0.00189 0.00000 -0.00033 0.00016 -0.00017 0.00172 D45 3.12979 0.00002 0.00011 0.00034 0.00045 3.13024 D46 3.11999 -0.00001 -0.00043 0.00033 -0.00010 3.11989 D47 -0.00286 0.00001 -0.00018 0.00074 0.00057 -0.00230 D48 -0.00938 0.00000 -0.00003 0.00006 0.00003 -0.00935 D49 -3.13224 0.00001 0.00023 0.00048 0.00070 -3.13153 D50 0.06465 -0.00002 -0.00065 -0.00137 -0.00202 0.06263 D51 -1.87925 -0.00001 -0.00071 -0.00141 -0.00212 -1.88137 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.003860 0.001800 NO RMS Displacement 0.000813 0.001200 YES Predicted change in Energy=-3.494406D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.404388 0.566860 -0.178912 2 6 0 -2.948406 0.387381 0.197131 3 6 0 -3.827169 2.876368 0.179469 4 6 0 -4.842561 1.835911 -0.159508 5 6 0 -2.098715 1.306050 -0.677600 6 6 0 -2.598025 2.703862 -0.680211 7 1 0 -4.220877 3.908257 0.168076 8 1 0 -2.602944 -0.665492 0.224016 9 6 0 -2.037437 3.716607 -1.345878 10 6 0 -1.033328 0.861225 -1.344486 11 1 0 -5.856843 2.149707 -0.373487 12 1 0 -4.997132 -0.305220 -0.409834 13 1 0 -1.146880 3.611718 -1.948998 14 1 0 -0.413600 1.493627 -1.966573 15 1 0 -2.415345 4.727938 -1.324395 16 1 0 -0.692427 -0.164091 -1.310911 17 16 0 -3.239171 2.429551 1.907781 18 8 0 -2.816363 0.815883 1.569860 19 8 0 -2.060091 3.238952 2.180549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514432 0.000000 3 C 2.407373 2.639620 0.000000 4 C 1.342707 2.411069 1.492808 0.000000 5 C 2.472087 1.526787 2.487573 2.842158 0.000000 6 C 2.842714 2.501715 1.509836 2.462196 1.484317 7 H 3.364374 3.743874 1.104505 2.188246 3.462691 8 H 2.219514 1.108426 3.747730 3.379348 2.225788 9 C 4.109157 3.780804 2.497164 3.579555 2.502226 10 C 3.579002 2.503724 3.766801 4.106634 1.333288 11 H 2.157056 3.448246 2.225617 1.083062 3.863647 12 H 1.079442 2.246193 3.440725 2.161249 3.326967 13 H 4.797470 4.271734 3.500723 4.473681 2.799741 14 H 4.470013 3.511500 4.262620 4.795658 2.129847 15 H 4.752156 4.630295 2.771852 3.951222 3.496844 16 H 3.948970 2.769071 4.614350 4.748615 2.130737 17 S 3.030121 2.679800 1.879481 2.682714 3.040903 18 O 2.375297 1.444103 2.683378 2.852482 2.409638 19 O 4.266481 3.585318 2.694133 3.896990 3.450597 6 7 8 9 10 6 C 0.000000 7 H 2.191759 0.000000 8 H 3.488581 4.851806 0.000000 9 C 1.335299 2.663870 4.689046 0.000000 10 C 2.506961 4.661837 2.693466 3.026788 0.000000 11 H 3.319798 2.462148 4.343986 4.241295 5.086189 12 H 3.857899 4.323186 2.502738 5.080459 4.236261 13 H 2.130691 3.744249 5.013645 1.080669 2.818429 14 H 2.809112 4.988239 3.775407 2.822011 1.082122 15 H 2.131954 2.481792 5.614433 1.079846 4.106318 16 H 3.500606 5.587610 2.501495 4.107321 1.081024 17 S 2.680302 2.485335 3.580383 3.699591 4.231151 18 O 2.945328 3.674295 2.012788 4.185983 3.416824 19 O 2.959669 3.027707 4.400840 3.558702 4.374209 11 12 13 14 15 11 H 0.000000 12 H 2.601363 0.000000 13 H 5.177205 5.704021 0.000000 14 H 5.709401 5.164111 2.241500 0.000000 15 H 4.404021 5.730159 1.801411 3.857480 0.000000 16 H 5.736167 4.400266 3.856218 1.804346 5.186577 17 S 3.483490 3.992586 4.544221 4.885737 4.050708 18 O 3.847103 3.151478 4.794396 4.328853 4.882797 19 O 4.703709 5.281803 4.245712 4.791212 3.824646 16 17 18 19 16 H 0.000000 17 S 4.855189 0.000000 18 O 3.710835 1.702024 0.000000 19 O 5.063744 1.455940 2.610777 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139658 1.911464 0.861852 2 6 0 0.459855 1.404054 -0.528656 3 6 0 -0.458311 -0.400716 1.164674 4 6 0 -0.349320 0.987006 1.703956 5 6 0 1.376103 0.188659 -0.408724 6 6 0 0.851609 -0.822156 0.543303 7 1 0 -0.847700 -1.135449 1.891637 8 1 0 0.820179 2.179784 -1.233652 9 6 0 1.441568 -1.985846 0.827551 10 6 0 2.509801 0.086259 -1.102915 11 1 0 -0.657452 1.173410 2.725392 12 1 0 0.292473 2.956184 1.086354 13 1 0 2.368723 -2.308835 0.375990 14 1 0 3.172643 -0.766634 -1.038099 15 1 0 1.034567 -2.709280 1.518248 16 1 0 2.856071 0.839695 -1.796488 17 16 0 -1.629827 -0.257684 -0.298043 18 8 0 -0.788972 0.976567 -1.114420 19 8 0 -1.559535 -1.516353 -1.026448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571580 1.1203010 0.9691484 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8280565761 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: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000358 -0.000020 0.000280 Ang= -0.05 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) = -0.323587853679E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001648 0.000064163 0.000005955 2 6 0.000002522 0.000015800 -0.000009112 3 6 0.000018497 0.000017861 0.000070964 4 6 0.000008581 -0.000066694 0.000020974 5 6 -0.000062723 -0.000074051 0.000077702 6 6 -0.000009455 -0.000023066 -0.000043704 7 1 0.000014308 -0.000009589 0.000003792 8 1 -0.000008647 0.000010221 -0.000012443 9 6 0.000010236 -0.000003618 0.000030240 10 6 0.000045905 0.000043439 -0.000063947 11 1 0.000010370 0.000010490 -0.000004442 12 1 0.000006335 -0.000007364 -0.000011552 13 1 0.000004541 0.000019869 -0.000015237 14 1 -0.000010376 -0.000028397 0.000022114 15 1 -0.000004450 0.000020763 -0.000017439 16 1 0.000007075 -0.000005042 0.000004334 17 16 -0.000005075 0.000037869 -0.000044745 18 8 0.000015855 -0.000008070 0.000000466 19 8 -0.000041851 -0.000014583 -0.000013920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077702 RMS 0.000030263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066810 RMS 0.000015536 Search for a local minimum. Step number 29 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 18 17 19 21 20 22 23 24 25 26 27 28 29 DE= -3.87D-07 DEPred=-3.49D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 6.54D-03 DXMaxT set to 1.41D-01 ITU= 0 1 1 1 1 0 1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 1 1 ITU= 1 0 1 0 1 1 0 1 0 Eigenvalues --- 0.00226 0.00530 0.00756 0.01097 0.01450 Eigenvalues --- 0.01532 0.01749 0.01939 0.02229 0.04159 Eigenvalues --- 0.04452 0.04796 0.05106 0.06636 0.07732 Eigenvalues --- 0.07763 0.09072 0.10108 0.11837 0.12501 Eigenvalues --- 0.12969 0.15047 0.15650 0.15957 0.16041 Eigenvalues --- 0.16050 0.16091 0.18086 0.20464 0.21928 Eigenvalues --- 0.23162 0.25731 0.27297 0.27892 0.29214 Eigenvalues --- 0.30009 0.30803 0.31451 0.31929 0.34576 Eigenvalues --- 0.35843 0.36383 0.37132 0.37198 0.37243 Eigenvalues --- 0.37631 0.46022 0.59145 0.65795 0.79352 Eigenvalues --- 0.88530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-5.04766628D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12358 -0.07618 -0.03139 -0.04907 0.03306 Iteration 1 RMS(Cart)= 0.00042504 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86186 -0.00002 0.00005 -0.00007 -0.00003 2.86184 R2 2.53735 -0.00005 -0.00004 -0.00008 -0.00012 2.53722 R3 2.03985 0.00000 0.00002 0.00003 0.00004 2.03989 R4 2.88521 -0.00004 0.00001 -0.00017 -0.00015 2.88505 R5 2.09462 -0.00001 -0.00003 -0.00005 -0.00008 2.09454 R6 2.72896 0.00000 -0.00002 0.00007 0.00005 2.72901 R7 2.82100 0.00000 0.00000 0.00001 0.00001 2.82101 R8 2.85318 0.00001 0.00001 0.00004 0.00005 2.85322 R9 2.08721 -0.00001 -0.00003 -0.00003 -0.00007 2.08715 R10 3.55170 -0.00007 0.00002 -0.00016 -0.00014 3.55156 R11 2.04669 -0.00001 -0.00001 -0.00002 -0.00003 2.04666 R12 2.80495 0.00002 0.00008 -0.00001 0.00007 2.80503 R13 2.51955 0.00005 0.00004 0.00003 0.00008 2.51962 R14 2.52335 0.00003 0.00001 0.00002 0.00003 2.52338 R15 2.04217 0.00001 0.00001 0.00000 0.00001 2.04218 R16 2.04061 0.00002 0.00003 0.00004 0.00007 2.04068 R17 2.04491 -0.00004 -0.00007 -0.00007 -0.00015 2.04477 R18 2.04284 0.00001 0.00000 0.00005 0.00004 2.04288 R19 3.21636 0.00001 0.00004 -0.00001 0.00004 3.21639 R20 2.75133 -0.00004 0.00003 -0.00012 -0.00008 2.75125 A1 2.00663 0.00001 0.00003 0.00006 0.00009 2.00672 A2 2.07750 -0.00001 -0.00002 -0.00007 -0.00009 2.07741 A3 2.19873 0.00000 -0.00001 0.00002 0.00001 2.19874 A4 1.89808 0.00000 -0.00002 0.00001 0.00000 1.89808 A5 2.00230 0.00000 0.00001 -0.00011 -0.00010 2.00220 A6 1.86374 -0.00001 0.00006 0.00007 0.00014 1.86388 A7 1.99543 -0.00001 0.00000 -0.00002 -0.00002 1.99541 A8 1.89144 0.00001 -0.00004 -0.00010 -0.00013 1.89131 A9 1.80318 0.00001 -0.00001 0.00014 0.00013 1.80331 A10 1.92283 -0.00001 0.00001 -0.00017 -0.00016 1.92267 A11 1.98926 0.00001 0.00007 0.00008 0.00016 1.98942 A12 1.82959 0.00000 -0.00012 -0.00007 -0.00018 1.82940 A13 1.97258 0.00000 0.00000 -0.00004 -0.00004 1.97254 A14 1.81495 0.00002 0.00005 0.00028 0.00034 1.81529 A15 1.92102 -0.00001 -0.00004 -0.00007 -0.00011 1.92091 A16 2.02646 0.00001 0.00001 -0.00005 -0.00004 2.02642 A17 2.18535 0.00001 0.00002 0.00010 0.00011 2.18546 A18 2.07136 -0.00002 -0.00002 -0.00005 -0.00007 2.07128 A19 1.96106 0.00000 -0.00003 0.00005 0.00002 1.96108 A20 2.13001 0.00003 0.00005 0.00007 0.00012 2.13013 A21 2.19211 -0.00003 -0.00002 -0.00012 -0.00014 2.19197 A22 1.96108 -0.00001 0.00003 -0.00005 -0.00002 1.96105 A23 2.14001 -0.00002 -0.00004 -0.00009 -0.00013 2.13988 A24 2.18205 0.00003 0.00001 0.00014 0.00015 2.18219 A25 2.15385 0.00002 0.00001 0.00014 0.00015 2.15400 A26 2.15733 0.00000 0.00000 -0.00001 0.00000 2.15733 A27 1.97187 -0.00002 -0.00001 -0.00013 -0.00014 1.97172 A28 2.15339 0.00001 -0.00001 0.00010 0.00008 2.15347 A29 2.15662 -0.00001 0.00003 -0.00009 -0.00006 2.15656 A30 1.97311 -0.00001 -0.00002 -0.00001 -0.00002 1.97309 A31 1.69163 0.00001 0.00004 0.00005 0.00009 1.69172 A32 1.86866 -0.00002 0.00000 -0.00009 -0.00008 1.86857 A33 1.94238 0.00001 0.00001 0.00002 0.00002 1.94240 A34 2.03458 -0.00001 -0.00002 -0.00006 -0.00009 2.03449 D1 -0.92806 -0.00001 -0.00006 -0.00006 -0.00013 -0.92818 D2 3.09592 0.00000 -0.00005 0.00004 -0.00001 3.09591 D3 1.10957 -0.00001 -0.00008 -0.00013 -0.00021 1.10936 D4 2.23925 -0.00001 0.00003 -0.00045 -0.00042 2.23883 D5 -0.01995 0.00000 0.00004 -0.00036 -0.00031 -0.02026 D6 -2.00630 -0.00001 0.00001 -0.00052 -0.00051 -2.00681 D7 0.03613 0.00000 0.00010 0.00013 0.00023 0.03636 D8 -3.11189 0.00000 -0.00002 0.00008 0.00006 -3.11182 D9 -3.13325 0.00000 0.00000 0.00055 0.00055 -3.13271 D10 0.00192 0.00000 -0.00012 0.00050 0.00038 0.00230 D11 0.88032 0.00000 -0.00003 -0.00036 -0.00039 0.87993 D12 -2.26417 0.00000 0.00010 -0.00066 -0.00057 -2.26474 D13 -3.13987 -0.00001 -0.00003 -0.00051 -0.00054 -3.14041 D14 -0.00118 -0.00001 0.00009 -0.00081 -0.00072 -0.00190 D15 -1.13950 0.00000 -0.00007 -0.00041 -0.00048 -1.13998 D16 1.99919 0.00000 0.00005 -0.00071 -0.00065 1.99854 D17 -1.04323 0.00001 0.00023 0.00023 0.00046 -1.04278 D18 0.99879 0.00001 0.00022 0.00023 0.00046 0.99925 D19 3.12196 0.00001 0.00020 0.00024 0.00044 3.12240 D20 0.88528 0.00000 -0.00009 0.00007 -0.00002 0.88525 D21 -2.25034 0.00001 0.00002 0.00011 0.00013 -2.25020 D22 3.12394 0.00000 -0.00002 -0.00006 -0.00008 3.12386 D23 -0.01167 0.00000 0.00009 -0.00002 0.00007 -0.01159 D24 -1.05770 -0.00001 -0.00010 -0.00015 -0.00025 -1.05795 D25 2.08987 0.00000 0.00001 -0.00011 -0.00010 2.08978 D26 -0.87216 0.00000 0.00002 -0.00048 -0.00045 -0.87261 D27 2.28038 0.00000 0.00012 -0.00032 -0.00020 2.28018 D28 -3.11993 0.00000 -0.00009 -0.00041 -0.00050 -3.12043 D29 0.03260 0.00000 0.00001 -0.00026 -0.00025 0.03235 D30 1.08032 0.00000 -0.00008 -0.00048 -0.00056 1.07976 D31 -2.05033 0.00000 0.00002 -0.00033 -0.00031 -2.05064 D32 0.93772 0.00000 0.00017 0.00017 0.00034 0.93806 D33 2.94183 0.00000 0.00020 0.00019 0.00038 2.94221 D34 -1.08150 0.00001 0.00018 0.00027 0.00046 -1.08104 D35 0.92261 0.00001 0.00021 0.00029 0.00050 0.92311 D36 3.08397 0.00000 0.00017 0.00019 0.00036 3.08433 D37 -1.19510 0.00001 0.00019 0.00021 0.00040 -1.19470 D38 -0.00302 0.00001 0.00001 0.00058 0.00059 -0.00242 D39 3.12732 0.00000 -0.00009 0.00042 0.00033 3.12765 D40 -3.14159 0.00000 -0.00011 0.00089 0.00078 -3.14081 D41 -0.01125 0.00000 -0.00021 0.00073 0.00051 -0.01073 D42 -3.13657 0.00000 -0.00014 0.00032 0.00018 -3.13639 D43 -0.00806 -0.00001 0.00003 0.00002 0.00004 -0.00801 D44 0.00172 0.00001 0.00000 -0.00002 -0.00002 0.00170 D45 3.13024 0.00000 0.00017 -0.00032 -0.00016 3.13008 D46 3.11989 0.00000 -0.00010 0.00005 -0.00005 3.11983 D47 -0.00230 -0.00001 0.00007 -0.00049 -0.00042 -0.00272 D48 -0.00935 0.00001 0.00000 0.00023 0.00023 -0.00912 D49 -3.13153 -0.00001 0.00018 -0.00031 -0.00013 -3.13167 D50 0.06263 -0.00001 -0.00024 -0.00023 -0.00047 0.06216 D51 -1.88137 0.00001 -0.00026 -0.00016 -0.00042 -1.88179 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001407 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-7.693162D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3427 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0794 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5268 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1084 -DE/DX = 0.0 ! ! R6 R(2,18) 1.4441 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4928 -DE/DX = 0.0 ! ! R8 R(3,6) 1.5098 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1045 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8795 -DE/DX = -0.0001 ! ! R11 R(4,11) 1.0831 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4843 -DE/DX = 0.0 ! ! R13 R(5,10) 1.3333 -DE/DX = 0.0 ! ! R14 R(6,9) 1.3353 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0807 -DE/DX = 0.0 ! ! R16 R(9,15) 1.0798 -DE/DX = 0.0 ! ! R17 R(10,14) 1.0821 -DE/DX = 0.0 ! ! R18 R(10,16) 1.081 -DE/DX = 0.0 ! ! R19 R(17,18) 1.702 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.9713 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.0322 -DE/DX = 0.0 ! ! A3 A(4,1,12) 125.978 -DE/DX = 0.0 ! ! A4 A(1,2,5) 108.7521 -DE/DX = 0.0 ! ! A5 A(1,2,8) 114.7232 -DE/DX = 0.0 ! ! A6 A(1,2,18) 106.7846 -DE/DX = 0.0 ! ! A7 A(5,2,8) 114.3299 -DE/DX = 0.0 ! ! A8 A(5,2,18) 108.3717 -DE/DX = 0.0 ! ! A9 A(8,2,18) 103.3147 -DE/DX = 0.0 ! ! A10 A(4,3,6) 110.1702 -DE/DX = 0.0 ! ! A11 A(4,3,7) 113.9762 -DE/DX = 0.0 ! ! A12 A(4,3,17) 104.8276 -DE/DX = 0.0 ! ! A13 A(6,3,7) 113.0204 -DE/DX = 0.0 ! ! A14 A(6,3,17) 103.9891 -DE/DX = 0.0 ! ! A15 A(7,3,17) 110.0663 -DE/DX = 0.0 ! ! A16 A(1,4,3) 116.1075 -DE/DX = 0.0 ! ! A17 A(1,4,11) 125.2113 -DE/DX = 0.0 ! ! A18 A(3,4,11) 118.6801 -DE/DX = 0.0 ! ! A19 A(2,5,6) 112.3605 -DE/DX = 0.0 ! ! A20 A(2,5,10) 122.0405 -DE/DX = 0.0 ! ! A21 A(6,5,10) 125.5987 -DE/DX = 0.0 ! ! A22 A(3,6,5) 112.3614 -DE/DX = 0.0 ! ! A23 A(3,6,9) 122.6133 -DE/DX = 0.0 ! ! A24 A(5,6,9) 125.0221 -DE/DX = 0.0 ! ! A25 A(6,9,13) 123.4064 -DE/DX = 0.0 ! ! A26 A(6,9,15) 123.6059 -DE/DX = 0.0 ! ! A27 A(13,9,15) 112.9796 -DE/DX = 0.0 ! ! A28 A(5,10,14) 123.3801 -DE/DX = 0.0 ! ! A29 A(5,10,16) 123.5654 -DE/DX = 0.0 ! ! A30 A(14,10,16) 113.0508 -DE/DX = 0.0 ! ! A31 A(3,17,18) 96.9232 -DE/DX = 0.0 ! ! A32 A(3,17,19) 107.0662 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2901 -DE/DX = 0.0 ! ! A34 A(2,18,17) 116.5728 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -53.1739 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 177.3834 -DE/DX = 0.0 ! ! D3 D(4,1,2,18) 63.5737 -DE/DX = 0.0 ! ! D4 D(12,1,2,5) 128.2998 -DE/DX = 0.0 ! ! D5 D(12,1,2,8) -1.1428 -DE/DX = 0.0 ! ! D6 D(12,1,2,18) -114.9526 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 2.0701 -DE/DX = 0.0 ! ! D8 D(2,1,4,11) -178.2979 -DE/DX = 0.0 ! ! D9 D(12,1,4,3) -179.5223 -DE/DX = 0.0 ! ! D10 D(12,1,4,11) 0.1098 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 50.4386 -DE/DX = 0.0 ! ! D12 D(1,2,5,10) -129.7275 -DE/DX = 0.0 ! ! D13 D(8,2,5,6) -179.9014 -DE/DX = 0.0 ! ! D14 D(8,2,5,10) -0.0675 -DE/DX = 0.0 ! ! D15 D(18,2,5,6) -65.2888 -DE/DX = 0.0 ! ! D16 D(18,2,5,10) 114.5451 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) -59.7729 -DE/DX = 0.0 ! ! D18 D(5,2,18,17) 57.2267 -DE/DX = 0.0 ! ! D19 D(8,2,18,17) 178.8751 -DE/DX = 0.0 ! ! D20 D(6,3,4,1) 50.7226 -DE/DX = 0.0 ! ! D21 D(6,3,4,11) -128.9347 -DE/DX = 0.0 ! ! D22 D(7,3,4,1) 178.9888 -DE/DX = 0.0 ! ! D23 D(7,3,4,11) -0.6685 -DE/DX = 0.0 ! ! D24 D(17,3,4,1) -60.6018 -DE/DX = 0.0 ! ! D25 D(17,3,4,11) 119.7409 -DE/DX = 0.0 ! ! D26 D(4,3,6,5) -49.9708 -DE/DX = 0.0 ! ! D27 D(4,3,6,9) 130.6561 -DE/DX = 0.0 ! ! D28 D(7,3,6,5) -178.759 -DE/DX = 0.0 ! ! D29 D(7,3,6,9) 1.868 -DE/DX = 0.0 ! ! D30 D(17,3,6,5) 61.8977 -DE/DX = 0.0 ! ! D31 D(17,3,6,9) -117.4753 -DE/DX = 0.0 ! ! D32 D(4,3,17,18) 53.7272 -DE/DX = 0.0 ! ! D33 D(4,3,17,19) 168.5542 -DE/DX = 0.0 ! ! D34 D(6,3,17,18) -61.9653 -DE/DX = 0.0 ! ! D35 D(6,3,17,19) 52.8618 -DE/DX = 0.0 ! ! D36 D(7,3,17,18) 176.6986 -DE/DX = 0.0 ! ! D37 D(7,3,17,19) -68.4744 -DE/DX = 0.0 ! ! D38 D(2,5,6,3) -0.1728 -DE/DX = 0.0 ! ! D39 D(2,5,6,9) 179.1823 -DE/DX = 0.0 ! ! D40 D(10,5,6,3) -179.9997 -DE/DX = 0.0 ! ! D41 D(10,5,6,9) -0.6445 -DE/DX = 0.0 ! ! D42 D(2,5,10,14) -179.7123 -DE/DX = 0.0 ! ! D43 D(2,5,10,16) -0.4616 -DE/DX = 0.0 ! ! D44 D(6,5,10,14) 0.0988 -DE/DX = 0.0 ! ! D45 D(6,5,10,16) 179.3495 -DE/DX = 0.0 ! ! D46 D(3,6,9,13) 178.7564 -DE/DX = 0.0 ! ! D47 D(3,6,9,15) -0.1317 -DE/DX = 0.0 ! ! D48 D(5,6,9,13) -0.5356 -DE/DX = 0.0 ! ! D49 D(5,6,9,15) -179.4237 -DE/DX = 0.0 ! ! D50 D(3,17,18,2) 3.5883 -DE/DX = 0.0 ! ! D51 D(19,17,18,2) -107.7948 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.404388 0.566860 -0.178912 2 6 0 -2.948406 0.387381 0.197131 3 6 0 -3.827169 2.876368 0.179469 4 6 0 -4.842561 1.835911 -0.159508 5 6 0 -2.098715 1.306050 -0.677600 6 6 0 -2.598025 2.703862 -0.680211 7 1 0 -4.220877 3.908257 0.168076 8 1 0 -2.602944 -0.665492 0.224016 9 6 0 -2.037437 3.716607 -1.345878 10 6 0 -1.033328 0.861225 -1.344486 11 1 0 -5.856843 2.149707 -0.373487 12 1 0 -4.997132 -0.305220 -0.409834 13 1 0 -1.146880 3.611718 -1.948998 14 1 0 -0.413600 1.493627 -1.966573 15 1 0 -2.415345 4.727938 -1.324395 16 1 0 -0.692427 -0.164091 -1.310911 17 16 0 -3.239171 2.429551 1.907781 18 8 0 -2.816363 0.815883 1.569860 19 8 0 -2.060091 3.238952 2.180549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514432 0.000000 3 C 2.407373 2.639620 0.000000 4 C 1.342707 2.411069 1.492808 0.000000 5 C 2.472087 1.526787 2.487573 2.842158 0.000000 6 C 2.842714 2.501715 1.509836 2.462196 1.484317 7 H 3.364374 3.743874 1.104505 2.188246 3.462691 8 H 2.219514 1.108426 3.747730 3.379348 2.225788 9 C 4.109157 3.780804 2.497164 3.579555 2.502226 10 C 3.579002 2.503724 3.766801 4.106634 1.333288 11 H 2.157056 3.448246 2.225617 1.083062 3.863647 12 H 1.079442 2.246193 3.440725 2.161249 3.326967 13 H 4.797470 4.271734 3.500723 4.473681 2.799741 14 H 4.470013 3.511500 4.262620 4.795658 2.129847 15 H 4.752156 4.630295 2.771852 3.951222 3.496844 16 H 3.948970 2.769071 4.614350 4.748615 2.130737 17 S 3.030121 2.679800 1.879481 2.682714 3.040903 18 O 2.375297 1.444103 2.683378 2.852482 2.409638 19 O 4.266481 3.585318 2.694133 3.896990 3.450597 6 7 8 9 10 6 C 0.000000 7 H 2.191759 0.000000 8 H 3.488581 4.851806 0.000000 9 C 1.335299 2.663870 4.689046 0.000000 10 C 2.506961 4.661837 2.693466 3.026788 0.000000 11 H 3.319798 2.462148 4.343986 4.241295 5.086189 12 H 3.857899 4.323186 2.502738 5.080459 4.236261 13 H 2.130691 3.744249 5.013645 1.080669 2.818429 14 H 2.809112 4.988239 3.775407 2.822011 1.082122 15 H 2.131954 2.481792 5.614433 1.079846 4.106318 16 H 3.500606 5.587610 2.501495 4.107321 1.081024 17 S 2.680302 2.485335 3.580383 3.699591 4.231151 18 O 2.945328 3.674295 2.012788 4.185983 3.416824 19 O 2.959669 3.027707 4.400840 3.558702 4.374209 11 12 13 14 15 11 H 0.000000 12 H 2.601363 0.000000 13 H 5.177205 5.704021 0.000000 14 H 5.709401 5.164111 2.241500 0.000000 15 H 4.404021 5.730159 1.801411 3.857480 0.000000 16 H 5.736167 4.400266 3.856218 1.804346 5.186577 17 S 3.483490 3.992586 4.544221 4.885737 4.050708 18 O 3.847103 3.151478 4.794396 4.328853 4.882797 19 O 4.703709 5.281803 4.245712 4.791212 3.824646 16 17 18 19 16 H 0.000000 17 S 4.855189 0.000000 18 O 3.710835 1.702024 0.000000 19 O 5.063744 1.455940 2.610777 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139658 1.911464 0.861852 2 6 0 0.459855 1.404054 -0.528656 3 6 0 -0.458311 -0.400716 1.164674 4 6 0 -0.349320 0.987006 1.703956 5 6 0 1.376103 0.188659 -0.408724 6 6 0 0.851609 -0.822156 0.543303 7 1 0 -0.847700 -1.135449 1.891637 8 1 0 0.820179 2.179784 -1.233652 9 6 0 1.441568 -1.985846 0.827551 10 6 0 2.509801 0.086259 -1.102915 11 1 0 -0.657452 1.173410 2.725392 12 1 0 0.292473 2.956184 1.086354 13 1 0 2.368723 -2.308835 0.375990 14 1 0 3.172643 -0.766634 -1.038099 15 1 0 1.034567 -2.709280 1.518248 16 1 0 2.856071 0.839695 -1.796488 17 16 0 -1.629827 -0.257684 -0.298043 18 8 0 -0.788972 0.976567 -1.114420 19 8 0 -1.559535 -1.516353 -1.026448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571580 1.1203010 0.9691484 ********************************************************************** 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 -- -1.17307 -1.11264 -1.03894 -1.01202 -0.98349 Alpha occ. eigenvalues -- -0.90309 -0.86572 -0.79889 -0.78176 -0.71129 Alpha occ. eigenvalues -- -0.64586 -0.63745 -0.61303 -0.59766 -0.55690 Alpha occ. eigenvalues -- -0.54780 -0.52784 -0.51911 -0.50481 -0.49428 Alpha occ. eigenvalues -- -0.47266 -0.46707 -0.45292 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39724 -0.38787 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00886 -0.00173 0.01788 0.03444 0.04162 Alpha virt. eigenvalues -- 0.06334 0.11377 0.11653 0.12698 0.13548 Alpha virt. eigenvalues -- 0.13605 0.14835 0.18332 0.18882 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21348 0.22117 0.22385 0.22815 Alpha virt. eigenvalues -- 0.23223 0.23516 0.26763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250183 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843462 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.414512 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.095668 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.047080 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.912403 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821104 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851069 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.360024 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311833 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850339 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835811 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.837236 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839288 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839190 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843075 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822642 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572371 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652710 Mulliken charges: 1 1 C -0.250183 2 C 0.156538 3 C -0.414512 4 C -0.095668 5 C -0.047080 6 C 0.087597 7 H 0.178896 8 H 0.148931 9 C -0.360024 10 C -0.311833 11 H 0.149661 12 H 0.164189 13 H 0.162764 14 H 0.160712 15 H 0.160810 16 H 0.156925 17 S 1.177358 18 O -0.572371 19 O -0.652710 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085994 2 C 0.305469 3 C -0.235616 4 C 0.053993 5 C -0.047080 6 C 0.087597 9 C -0.036450 10 C 0.005805 17 S 1.177358 18 O -0.572371 19 O -0.652710 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7550 Y= 1.5141 Z= 3.5007 Tot= 3.8881 N-N= 3.528280565761D+02 E-N=-6.337283489877D+02 KE=-3.453665265507D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C8H8O2S1|LEM215|30-Jan-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-4.4043875842,0.5668604014,-0.1789117682|C,-2.948 4056483,0.387381474,0.1971310096|C,-3.8271694285,2.8763679621,0.179468 8721|C,-4.8425608659,1.8359109192,-0.1595081746|C,-2.0987149487,1.3060 496022,-0.6775995886|C,-2.5980250649,2.7038620989,-0.6802108489|H,-4.2 208774233,3.9082572929,0.168076437|H,-2.6029440623,-0.6654919251,0.224 0160951|C,-2.0374366511,3.7166066945,-1.3458782078|C,-1.0333277238,0.8 612246914,-1.3444859493|H,-5.8568425562,2.1497071641,-0.3734872583|H,- 4.9971316857,-0.3052195738,-0.4098344779|H,-1.1468803507,3.6117179517, -1.9489983198|H,-0.4135998095,1.4936266183,-1.9665728787|H,-2.41534544 19,4.7279383141,-1.3243948174|H,-0.6924269599,-0.1640906046,-1.3109108 602|S,-3.2391714242,2.4295514634,1.9077811826|O,-2.8163628057,0.815882 5528,1.5698602018|O,-2.0600912651,3.2389523626,2.1805490917||Version=E M64W-G09RevD.01|State=1-A|HF=-0.0323588|RMSD=4.201e-009|RMSF=3.026e-00 5|Dipole=-1.227701,-0.0444225,-0.9114829|PG=C01 [X(C8H8O2S1)]||@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 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 Jan 30 11:09:32 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.4043875842,0.5668604014,-0.1789117682 C,0,-2.9484056483,0.387381474,0.1971310096 C,0,-3.8271694285,2.8763679621,0.1794688721 C,0,-4.8425608659,1.8359109192,-0.1595081746 C,0,-2.0987149487,1.3060496022,-0.6775995886 C,0,-2.5980250649,2.7038620989,-0.6802108489 H,0,-4.2208774233,3.9082572929,0.168076437 H,0,-2.6029440623,-0.6654919251,0.2240160951 C,0,-2.0374366511,3.7166066945,-1.3458782078 C,0,-1.0333277238,0.8612246914,-1.3444859493 H,0,-5.8568425562,2.1497071641,-0.3734872583 H,0,-4.9971316857,-0.3052195738,-0.4098344779 H,0,-1.1468803507,3.6117179517,-1.9489983198 H,0,-0.4135998095,1.4936266183,-1.9665728787 H,0,-2.4153454419,4.7279383141,-1.3243948174 H,0,-0.6924269599,-0.1640906046,-1.3109108602 S,0,-3.2391714242,2.4295514634,1.9077811826 O,0,-2.8163628057,0.8158825528,1.5698602018 O,0,-2.0600912651,3.2389523626,2.1805490917 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3427 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0794 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5268 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1084 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.4441 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4928 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.5098 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1045 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.8795 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0831 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4843 calculate D2E/DX2 analytically ! ! R13 R(5,10) 1.3333 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.3353 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(9,15) 1.0798 calculate D2E/DX2 analytically ! ! R17 R(10,14) 1.0821 calculate D2E/DX2 analytically ! ! R18 R(10,16) 1.081 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.702 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4559 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.9713 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 119.0322 calculate D2E/DX2 analytically ! ! A3 A(4,1,12) 125.978 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 108.7521 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 114.7232 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 106.7846 calculate D2E/DX2 analytically ! ! A7 A(5,2,8) 114.3299 calculate D2E/DX2 analytically ! ! A8 A(5,2,18) 108.3717 calculate D2E/DX2 analytically ! ! A9 A(8,2,18) 103.3147 calculate D2E/DX2 analytically ! ! A10 A(4,3,6) 110.1702 calculate D2E/DX2 analytically ! ! A11 A(4,3,7) 113.9762 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 104.8276 calculate D2E/DX2 analytically ! ! A13 A(6,3,7) 113.0204 calculate D2E/DX2 analytically ! ! A14 A(6,3,17) 103.9891 calculate D2E/DX2 analytically ! ! A15 A(7,3,17) 110.0663 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 116.1075 calculate D2E/DX2 analytically ! ! A17 A(1,4,11) 125.2113 calculate D2E/DX2 analytically ! ! A18 A(3,4,11) 118.6801 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 112.3605 calculate D2E/DX2 analytically ! ! A20 A(2,5,10) 122.0405 calculate D2E/DX2 analytically ! ! A21 A(6,5,10) 125.5987 calculate D2E/DX2 analytically ! ! A22 A(3,6,5) 112.3614 calculate D2E/DX2 analytically ! ! A23 A(3,6,9) 122.6133 calculate D2E/DX2 analytically ! ! A24 A(5,6,9) 125.0221 calculate D2E/DX2 analytically ! ! A25 A(6,9,13) 123.4064 calculate D2E/DX2 analytically ! ! A26 A(6,9,15) 123.6059 calculate D2E/DX2 analytically ! ! A27 A(13,9,15) 112.9796 calculate D2E/DX2 analytically ! ! A28 A(5,10,14) 123.3801 calculate D2E/DX2 analytically ! ! A29 A(5,10,16) 123.5654 calculate D2E/DX2 analytically ! ! A30 A(14,10,16) 113.0508 calculate D2E/DX2 analytically ! ! A31 A(3,17,18) 96.9232 calculate D2E/DX2 analytically ! ! A32 A(3,17,19) 107.0662 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.2901 calculate D2E/DX2 analytically ! ! A34 A(2,18,17) 116.5728 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -53.1739 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 177.3834 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,18) 63.5737 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,5) 128.2998 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,8) -1.1428 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,18) -114.9526 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 2.0701 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,11) -178.2979 calculate D2E/DX2 analytically ! ! D9 D(12,1,4,3) -179.5223 calculate D2E/DX2 analytically ! ! D10 D(12,1,4,11) 0.1098 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 50.4386 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,10) -129.7275 calculate D2E/DX2 analytically ! ! D13 D(8,2,5,6) -179.9014 calculate D2E/DX2 analytically ! ! D14 D(8,2,5,10) -0.0675 calculate D2E/DX2 analytically ! ! D15 D(18,2,5,6) -65.2888 calculate D2E/DX2 analytically ! ! D16 D(18,2,5,10) 114.5451 calculate D2E/DX2 analytically ! ! D17 D(1,2,18,17) -59.7729 calculate D2E/DX2 analytically ! ! D18 D(5,2,18,17) 57.2267 calculate D2E/DX2 analytically ! ! D19 D(8,2,18,17) 178.8751 calculate D2E/DX2 analytically ! ! D20 D(6,3,4,1) 50.7226 calculate D2E/DX2 analytically ! ! D21 D(6,3,4,11) -128.9347 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,1) 178.9888 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,11) -0.6685 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,1) -60.6018 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,11) 119.7409 calculate D2E/DX2 analytically ! ! D26 D(4,3,6,5) -49.9708 calculate D2E/DX2 analytically ! ! D27 D(4,3,6,9) 130.6561 calculate D2E/DX2 analytically ! ! D28 D(7,3,6,5) -178.759 calculate D2E/DX2 analytically ! ! D29 D(7,3,6,9) 1.868 calculate D2E/DX2 analytically ! ! D30 D(17,3,6,5) 61.8977 calculate D2E/DX2 analytically ! ! D31 D(17,3,6,9) -117.4753 calculate D2E/DX2 analytically ! ! D32 D(4,3,17,18) 53.7272 calculate D2E/DX2 analytically ! ! D33 D(4,3,17,19) 168.5542 calculate D2E/DX2 analytically ! ! D34 D(6,3,17,18) -61.9653 calculate D2E/DX2 analytically ! ! D35 D(6,3,17,19) 52.8618 calculate D2E/DX2 analytically ! ! D36 D(7,3,17,18) 176.6986 calculate D2E/DX2 analytically ! ! D37 D(7,3,17,19) -68.4744 calculate D2E/DX2 analytically ! ! D38 D(2,5,6,3) -0.1728 calculate D2E/DX2 analytically ! ! D39 D(2,5,6,9) 179.1823 calculate D2E/DX2 analytically ! ! D40 D(10,5,6,3) -179.9997 calculate D2E/DX2 analytically ! ! D41 D(10,5,6,9) -0.6445 calculate D2E/DX2 analytically ! ! D42 D(2,5,10,14) -179.7123 calculate D2E/DX2 analytically ! ! D43 D(2,5,10,16) -0.4616 calculate D2E/DX2 analytically ! ! D44 D(6,5,10,14) 0.0988 calculate D2E/DX2 analytically ! ! D45 D(6,5,10,16) 179.3495 calculate D2E/DX2 analytically ! ! D46 D(3,6,9,13) 178.7564 calculate D2E/DX2 analytically ! ! D47 D(3,6,9,15) -0.1317 calculate D2E/DX2 analytically ! ! D48 D(5,6,9,13) -0.5356 calculate D2E/DX2 analytically ! ! D49 D(5,6,9,15) -179.4237 calculate D2E/DX2 analytically ! ! D50 D(3,17,18,2) 3.5883 calculate D2E/DX2 analytically ! ! D51 D(19,17,18,2) -107.7948 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 -4.404388 0.566860 -0.178912 2 6 0 -2.948406 0.387381 0.197131 3 6 0 -3.827169 2.876368 0.179469 4 6 0 -4.842561 1.835911 -0.159508 5 6 0 -2.098715 1.306050 -0.677600 6 6 0 -2.598025 2.703862 -0.680211 7 1 0 -4.220877 3.908257 0.168076 8 1 0 -2.602944 -0.665492 0.224016 9 6 0 -2.037437 3.716607 -1.345878 10 6 0 -1.033328 0.861225 -1.344486 11 1 0 -5.856843 2.149707 -0.373487 12 1 0 -4.997132 -0.305220 -0.409834 13 1 0 -1.146880 3.611718 -1.948998 14 1 0 -0.413600 1.493627 -1.966573 15 1 0 -2.415345 4.727938 -1.324395 16 1 0 -0.692427 -0.164091 -1.310911 17 16 0 -3.239171 2.429551 1.907781 18 8 0 -2.816363 0.815883 1.569860 19 8 0 -2.060091 3.238952 2.180549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514432 0.000000 3 C 2.407373 2.639620 0.000000 4 C 1.342707 2.411069 1.492808 0.000000 5 C 2.472087 1.526787 2.487573 2.842158 0.000000 6 C 2.842714 2.501715 1.509836 2.462196 1.484317 7 H 3.364374 3.743874 1.104505 2.188246 3.462691 8 H 2.219514 1.108426 3.747730 3.379348 2.225788 9 C 4.109157 3.780804 2.497164 3.579555 2.502226 10 C 3.579002 2.503724 3.766801 4.106634 1.333288 11 H 2.157056 3.448246 2.225617 1.083062 3.863647 12 H 1.079442 2.246193 3.440725 2.161249 3.326967 13 H 4.797470 4.271734 3.500723 4.473681 2.799741 14 H 4.470013 3.511500 4.262620 4.795658 2.129847 15 H 4.752156 4.630295 2.771852 3.951222 3.496844 16 H 3.948970 2.769071 4.614350 4.748615 2.130737 17 S 3.030121 2.679800 1.879481 2.682714 3.040903 18 O 2.375297 1.444103 2.683378 2.852482 2.409638 19 O 4.266481 3.585318 2.694133 3.896990 3.450597 6 7 8 9 10 6 C 0.000000 7 H 2.191759 0.000000 8 H 3.488581 4.851806 0.000000 9 C 1.335299 2.663870 4.689046 0.000000 10 C 2.506961 4.661837 2.693466 3.026788 0.000000 11 H 3.319798 2.462148 4.343986 4.241295 5.086189 12 H 3.857899 4.323186 2.502738 5.080459 4.236261 13 H 2.130691 3.744249 5.013645 1.080669 2.818429 14 H 2.809112 4.988239 3.775407 2.822011 1.082122 15 H 2.131954 2.481792 5.614433 1.079846 4.106318 16 H 3.500606 5.587610 2.501495 4.107321 1.081024 17 S 2.680302 2.485335 3.580383 3.699591 4.231151 18 O 2.945328 3.674295 2.012788 4.185983 3.416824 19 O 2.959669 3.027707 4.400840 3.558702 4.374209 11 12 13 14 15 11 H 0.000000 12 H 2.601363 0.000000 13 H 5.177205 5.704021 0.000000 14 H 5.709401 5.164111 2.241500 0.000000 15 H 4.404021 5.730159 1.801411 3.857480 0.000000 16 H 5.736167 4.400266 3.856218 1.804346 5.186577 17 S 3.483490 3.992586 4.544221 4.885737 4.050708 18 O 3.847103 3.151478 4.794396 4.328853 4.882797 19 O 4.703709 5.281803 4.245712 4.791212 3.824646 16 17 18 19 16 H 0.000000 17 S 4.855189 0.000000 18 O 3.710835 1.702024 0.000000 19 O 5.063744 1.455940 2.610777 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139658 1.911464 0.861852 2 6 0 0.459855 1.404054 -0.528656 3 6 0 -0.458311 -0.400716 1.164674 4 6 0 -0.349320 0.987006 1.703956 5 6 0 1.376103 0.188659 -0.408724 6 6 0 0.851609 -0.822156 0.543303 7 1 0 -0.847700 -1.135449 1.891637 8 1 0 0.820179 2.179784 -1.233652 9 6 0 1.441568 -1.985846 0.827551 10 6 0 2.509801 0.086259 -1.102915 11 1 0 -0.657452 1.173410 2.725392 12 1 0 0.292473 2.956184 1.086354 13 1 0 2.368723 -2.308835 0.375990 14 1 0 3.172643 -0.766634 -1.038099 15 1 0 1.034567 -2.709280 1.518248 16 1 0 2.856071 0.839695 -1.796488 17 16 0 -1.629827 -0.257684 -0.298043 18 8 0 -0.788972 0.976567 -1.114420 19 8 0 -1.559535 -1.516353 -1.026448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571580 1.1203010 0.9691484 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8280565761 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: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_prod_lem215.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) = -0.323587853726E-01 A.U. after 2 cycles NFock= 1 Conv=0.76D-09 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.03D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.81D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=4.00D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.03 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 -- -1.17307 -1.11264 -1.03894 -1.01202 -0.98349 Alpha occ. eigenvalues -- -0.90309 -0.86572 -0.79889 -0.78176 -0.71129 Alpha occ. eigenvalues -- -0.64586 -0.63745 -0.61303 -0.59766 -0.55690 Alpha occ. eigenvalues -- -0.54780 -0.52784 -0.51911 -0.50481 -0.49428 Alpha occ. eigenvalues -- -0.47266 -0.46707 -0.45292 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39724 -0.38787 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00886 -0.00173 0.01788 0.03444 0.04162 Alpha virt. eigenvalues -- 0.06334 0.11377 0.11653 0.12698 0.13548 Alpha virt. eigenvalues -- 0.13605 0.14835 0.18332 0.18882 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21348 0.22117 0.22385 0.22815 Alpha virt. eigenvalues -- 0.23223 0.23516 0.26763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250183 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843462 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.414512 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.095668 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.047080 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.912403 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821104 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851069 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.360024 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311833 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850339 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835811 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.837236 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839288 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839190 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843075 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822642 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572371 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652710 Mulliken charges: 1 1 C -0.250183 2 C 0.156538 3 C -0.414512 4 C -0.095668 5 C -0.047080 6 C 0.087597 7 H 0.178896 8 H 0.148931 9 C -0.360024 10 C -0.311833 11 H 0.149661 12 H 0.164189 13 H 0.162764 14 H 0.160712 15 H 0.160810 16 H 0.156925 17 S 1.177358 18 O -0.572371 19 O -0.652710 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085994 2 C 0.305469 3 C -0.235616 4 C 0.053992 5 C -0.047080 6 C 0.087597 9 C -0.036450 10 C 0.005805 17 S 1.177358 18 O -0.572371 19 O -0.652710 APT charges: 1 1 C -0.365506 2 C 0.368449 3 C -0.547000 4 C -0.051606 5 C -0.046663 6 C 0.177578 7 H 0.170781 8 H 0.104676 9 C -0.468654 10 C -0.393414 11 H 0.173196 12 H 0.202665 13 H 0.175433 14 H 0.170102 15 H 0.205935 16 H 0.202116 17 S 1.409372 18 O -0.772791 19 O -0.714660 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.162841 2 C 0.473125 3 C -0.376219 4 C 0.121590 5 C -0.046663 6 C 0.177578 9 C -0.087286 10 C -0.021197 17 S 1.409372 18 O -0.772791 19 O -0.714660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7550 Y= 1.5141 Z= 3.5007 Tot= 3.8881 N-N= 3.528280565761D+02 E-N=-6.337283489748D+02 KE=-3.453665265589D+01 Exact polarizability: 89.177 7.482 110.086 -9.820 -12.791 79.820 Approx polarizability: 63.267 7.818 92.956 -9.997 -9.843 63.885 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.1452 -0.1136 -0.0314 0.9572 2.0668 2.9400 Low frequencies --- 55.5644 111.1781 177.5103 Diagonal vibrational polarizability: 31.2091644 11.5853112 24.4039094 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 55.5641 111.1780 177.5103 Red. masses -- 4.0838 6.3269 5.3435 Frc consts -- 0.0074 0.0461 0.0992 IR Inten -- 0.3154 4.3222 4.9623 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.08 -0.04 -0.09 0.01 0.16 -0.04 -0.08 2 6 0.01 0.02 0.06 0.02 -0.03 0.00 -0.08 -0.08 -0.13 3 6 -0.04 -0.02 0.00 0.02 -0.11 -0.09 -0.01 -0.01 -0.02 4 6 -0.03 -0.04 0.04 -0.02 -0.13 -0.02 0.16 0.00 -0.04 5 6 -0.06 -0.04 -0.03 0.07 0.00 0.00 -0.06 -0.07 -0.08 6 6 0.01 0.01 0.06 0.10 -0.01 0.00 -0.03 -0.05 -0.03 7 1 -0.07 -0.04 -0.04 0.03 -0.16 -0.14 0.00 0.04 0.04 8 1 0.04 0.03 0.10 0.03 0.01 0.04 -0.11 -0.14 -0.21 9 6 0.11 0.10 0.23 0.27 0.12 0.18 0.05 0.03 0.13 10 6 -0.19 -0.16 -0.23 0.09 0.06 0.02 0.11 0.06 0.18 11 1 -0.06 -0.06 0.03 -0.04 -0.17 -0.02 0.30 0.02 0.00 12 1 0.04 -0.04 0.11 -0.07 -0.09 0.04 0.31 -0.06 -0.10 13 1 0.16 0.14 0.30 0.37 0.24 0.31 0.07 0.03 0.17 14 1 -0.26 -0.23 -0.33 0.12 0.09 0.02 0.21 0.15 0.36 15 1 0.16 0.15 0.30 0.33 0.13 0.22 0.11 0.10 0.24 16 1 -0.24 -0.21 -0.30 0.07 0.08 0.04 0.16 0.08 0.23 17 16 0.02 0.00 -0.05 -0.05 0.07 0.00 -0.09 -0.04 0.06 18 8 -0.02 0.09 0.05 0.08 -0.07 -0.09 -0.22 0.07 0.09 19 8 0.12 0.05 -0.12 -0.41 0.07 -0.02 0.09 0.12 -0.21 4 5 6 A A A Frequencies -- 226.4639 293.2884 302.7425 Red. masses -- 7.0859 6.4161 3.2799 Frc consts -- 0.2141 0.3252 0.1771 IR Inten -- 14.5933 5.2994 5.5091 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.06 0.10 0.20 0.10 0.07 0.02 0.05 0.00 2 6 0.02 0.04 0.02 0.06 0.05 0.07 0.05 0.03 0.01 3 6 -0.11 0.01 -0.13 0.00 0.10 0.00 0.00 0.01 -0.01 4 6 0.10 -0.08 0.02 0.02 0.12 -0.01 -0.13 0.06 -0.07 5 6 -0.04 0.00 -0.08 0.10 0.08 0.04 0.03 0.03 -0.01 6 6 -0.09 0.00 -0.11 0.03 0.10 0.04 0.00 0.05 0.00 7 1 -0.17 -0.03 -0.20 0.05 0.16 0.08 0.05 0.02 0.03 8 1 -0.01 0.07 0.04 -0.07 0.02 -0.03 0.01 0.01 -0.03 9 6 -0.01 0.08 0.09 -0.18 0.01 0.07 0.13 0.08 -0.15 10 6 0.04 0.09 0.04 0.00 0.12 -0.12 0.06 -0.22 0.09 11 1 0.21 -0.15 0.07 -0.03 0.12 -0.03 -0.32 0.10 -0.14 12 1 0.46 -0.13 0.23 0.40 0.06 0.11 0.01 0.05 0.01 13 1 0.06 0.11 0.21 -0.20 -0.16 0.16 0.14 0.24 -0.26 14 1 0.05 0.10 0.03 0.04 0.15 -0.26 -0.10 -0.35 0.25 15 1 -0.02 0.13 0.13 -0.38 0.08 0.04 0.28 -0.04 -0.20 16 1 0.10 0.15 0.14 -0.14 0.16 -0.15 0.27 -0.37 0.03 17 16 -0.04 0.02 -0.19 0.02 -0.19 -0.03 -0.01 -0.05 -0.01 18 8 -0.07 0.15 0.07 0.04 -0.08 0.17 -0.06 0.09 0.15 19 8 -0.01 -0.27 0.31 -0.24 -0.09 -0.22 -0.07 -0.05 -0.01 7 8 9 A A A Frequencies -- 345.4287 363.7204 392.4375 Red. masses -- 3.5141 6.8680 2.6572 Frc consts -- 0.2470 0.5353 0.2411 IR Inten -- 0.8964 35.0261 2.5153 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.05 -0.16 0.11 -0.10 0.13 0.00 -0.02 2 6 -0.09 0.06 0.01 -0.05 0.03 -0.03 0.03 -0.08 0.00 3 6 -0.04 0.04 0.06 0.17 -0.01 0.06 -0.06 0.02 0.06 4 6 0.23 0.00 0.13 0.13 0.02 -0.02 -0.06 0.08 -0.05 5 6 -0.09 0.08 0.07 -0.11 -0.06 0.06 -0.05 -0.11 0.10 6 6 -0.07 0.05 0.05 0.11 -0.13 0.11 -0.05 -0.08 0.13 7 1 -0.11 0.07 0.04 0.03 0.06 0.04 -0.13 0.10 0.09 8 1 -0.09 0.07 0.02 0.11 -0.05 -0.03 0.09 -0.14 -0.04 9 6 0.05 0.08 -0.09 0.02 -0.19 0.07 0.14 -0.05 -0.08 10 6 -0.09 -0.10 0.10 -0.10 0.02 0.08 -0.10 0.12 0.00 11 1 0.60 -0.06 0.26 0.20 0.02 0.01 -0.18 0.18 -0.10 12 1 0.13 0.01 0.07 -0.51 0.18 -0.22 0.30 -0.02 -0.03 13 1 0.06 0.24 -0.19 -0.06 -0.32 0.00 0.13 0.20 -0.27 14 1 -0.20 -0.18 0.20 0.00 0.10 0.14 0.10 0.27 -0.14 15 1 0.19 -0.03 -0.14 0.01 -0.11 0.15 0.37 -0.22 -0.13 16 1 0.02 -0.21 0.05 -0.17 0.01 0.03 -0.35 0.25 0.00 17 16 0.01 -0.03 -0.05 0.19 -0.01 -0.10 -0.02 0.02 -0.03 18 8 0.04 -0.10 -0.13 -0.16 0.26 0.04 0.02 -0.01 0.00 19 8 -0.04 -0.02 -0.07 -0.19 -0.07 -0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 445.4142 470.6740 512.1867 Red. masses -- 3.3255 2.9854 3.6143 Frc consts -- 0.3887 0.3897 0.5586 IR Inten -- 12.2018 7.9468 10.0409 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.04 0.11 -0.17 0.02 -0.08 -0.08 0.03 2 6 0.01 0.04 0.00 -0.07 -0.02 -0.10 0.01 -0.16 0.05 3 6 -0.02 0.00 0.08 -0.01 -0.05 0.05 0.04 0.10 0.14 4 6 -0.09 0.03 0.02 -0.12 -0.05 0.02 0.00 0.05 0.21 5 6 -0.15 -0.08 -0.17 -0.01 0.05 -0.01 0.08 -0.11 -0.12 6 6 -0.15 -0.05 -0.14 0.08 0.13 0.12 0.02 0.09 0.05 7 1 0.04 0.02 0.13 -0.01 -0.11 -0.02 0.01 0.04 0.04 8 1 0.05 0.09 0.08 -0.07 0.05 -0.03 -0.02 -0.10 0.08 9 6 -0.01 0.07 0.01 -0.06 0.03 -0.02 -0.01 0.05 -0.03 10 6 -0.01 0.03 0.05 0.00 -0.01 0.00 0.14 0.00 -0.07 11 1 -0.24 0.09 -0.03 -0.20 0.02 -0.02 0.02 0.13 0.20 12 1 0.11 -0.04 0.07 0.44 -0.24 0.13 -0.24 -0.01 -0.19 13 1 -0.18 -0.05 -0.24 -0.09 -0.04 -0.03 -0.28 -0.13 -0.45 14 1 -0.12 -0.06 -0.09 0.18 0.16 0.40 0.31 0.14 0.04 15 1 0.29 0.29 0.42 -0.18 -0.01 -0.13 0.24 0.22 0.28 16 1 0.23 0.23 0.39 -0.19 -0.27 -0.36 0.02 -0.01 -0.14 17 16 0.13 -0.03 0.05 0.09 0.01 0.02 -0.04 0.03 -0.10 18 8 0.07 0.00 -0.05 -0.08 0.06 -0.11 -0.05 -0.03 0.04 19 8 -0.05 0.01 -0.02 -0.03 0.01 0.01 -0.01 -0.01 -0.02 13 14 15 A A A Frequencies -- 561.9981 614.5224 618.3716 Red. masses -- 2.7390 1.8416 1.2961 Frc consts -- 0.5097 0.4098 0.2920 IR Inten -- 9.0369 6.2694 5.1170 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.11 0.00 0.03 0.07 -0.02 0.06 0.02 2 6 -0.10 0.04 0.06 -0.06 -0.06 0.05 0.02 0.03 0.03 3 6 0.14 0.06 -0.07 0.04 0.10 -0.02 -0.02 0.00 -0.04 4 6 -0.06 0.06 0.00 -0.04 0.09 0.10 0.02 0.00 -0.02 5 6 -0.05 0.04 -0.02 -0.01 -0.07 -0.07 -0.05 -0.03 -0.04 6 6 0.15 -0.05 0.00 0.00 -0.05 -0.06 -0.03 -0.03 -0.05 7 1 0.14 0.04 -0.08 0.06 0.10 0.00 0.00 0.02 -0.02 8 1 -0.13 0.06 0.07 -0.01 -0.02 0.12 0.05 0.04 0.05 9 6 0.06 -0.12 0.03 0.03 -0.03 0.00 0.01 0.00 0.00 10 6 -0.03 -0.02 0.04 0.04 -0.01 -0.01 -0.01 0.00 0.01 11 1 -0.24 -0.02 -0.04 -0.12 0.05 0.08 0.02 -0.05 -0.01 12 1 0.32 0.02 0.19 0.08 0.04 -0.01 -0.10 0.07 0.03 13 1 -0.21 -0.48 -0.25 0.38 0.27 0.52 -0.02 -0.02 -0.04 14 1 -0.14 -0.11 0.10 0.09 0.03 0.05 0.34 0.32 0.54 15 1 0.16 0.16 0.39 -0.28 -0.29 -0.46 0.07 0.05 0.10 16 1 0.12 -0.08 0.07 0.03 -0.01 -0.01 -0.34 -0.29 -0.47 17 16 -0.07 0.01 -0.02 0.02 -0.01 0.01 0.00 -0.01 0.01 18 8 -0.02 -0.05 -0.09 -0.03 0.02 -0.07 0.06 -0.01 0.03 19 8 0.02 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 630.4887 697.7977 751.2424 Red. masses -- 6.4342 3.5337 4.7997 Frc consts -- 1.5070 1.0138 1.5960 IR Inten -- 59.7080 47.3694 3.1215 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.02 0.06 -0.05 -0.03 0.03 -0.05 -0.02 2 6 -0.07 0.00 0.00 0.09 0.11 -0.04 -0.04 -0.02 -0.01 3 6 0.07 -0.04 0.06 0.15 -0.10 0.28 0.05 -0.01 0.15 4 6 -0.02 -0.02 -0.05 0.04 -0.03 0.00 -0.01 0.04 0.06 5 6 -0.09 0.06 -0.04 -0.10 0.03 -0.09 0.21 0.17 0.27 6 6 0.00 -0.02 -0.07 0.03 0.02 -0.01 -0.18 -0.17 -0.28 7 1 0.04 -0.06 0.00 0.30 -0.07 0.34 0.16 0.04 0.23 8 1 -0.47 -0.05 -0.25 0.09 0.15 0.01 -0.08 -0.05 -0.06 9 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 0.02 10 6 -0.06 0.01 0.04 -0.05 0.03 0.03 0.02 -0.01 -0.04 11 1 -0.25 0.07 -0.13 -0.34 0.26 -0.16 -0.25 0.22 -0.05 12 1 0.07 -0.02 0.01 -0.27 0.01 -0.04 0.13 -0.05 -0.06 13 1 0.16 0.04 0.33 0.14 0.01 0.32 0.03 -0.02 0.07 14 1 -0.12 -0.03 0.22 -0.07 0.02 0.18 0.02 -0.01 -0.02 15 1 -0.24 -0.05 -0.17 -0.28 -0.06 -0.20 0.21 0.19 0.34 16 1 0.05 -0.09 -0.01 0.04 -0.03 0.02 -0.20 -0.22 -0.37 17 16 0.12 0.15 -0.12 -0.12 -0.01 -0.05 0.01 0.01 -0.02 18 8 -0.10 -0.37 0.26 0.09 0.04 -0.03 -0.10 0.03 -0.07 19 8 0.00 0.09 0.03 0.01 -0.03 -0.02 -0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 821.3052 837.5977 864.4224 Red. masses -- 2.3196 3.9133 1.8661 Frc consts -- 0.9219 1.6176 0.8216 IR Inten -- 14.0433 3.1213 15.1137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.10 0.00 0.09 0.20 0.12 -0.07 0.03 -0.03 2 6 -0.05 0.10 0.00 -0.08 -0.07 0.16 -0.01 -0.11 0.05 3 6 -0.07 -0.08 0.14 0.03 -0.13 0.06 0.09 -0.04 0.03 4 6 -0.07 0.01 -0.07 0.13 -0.09 -0.18 -0.05 0.00 -0.06 5 6 0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 0.05 6 6 -0.02 -0.06 0.05 -0.06 0.08 0.05 0.02 0.07 -0.07 7 1 -0.06 0.03 0.24 0.04 -0.08 0.12 0.33 -0.07 0.11 8 1 -0.12 0.14 0.01 -0.05 -0.12 0.12 0.19 -0.18 0.05 9 6 0.02 -0.08 0.04 -0.08 0.10 0.00 0.00 0.09 -0.05 10 6 0.12 0.00 -0.08 0.07 -0.05 -0.02 -0.05 -0.03 0.06 11 1 0.52 -0.03 0.12 -0.43 -0.13 -0.32 0.41 -0.12 0.10 12 1 0.51 -0.06 0.33 -0.35 0.25 0.12 0.51 -0.08 0.08 13 1 0.04 0.03 -0.01 -0.08 0.24 -0.14 -0.02 -0.13 0.12 14 1 0.12 0.00 -0.01 0.22 0.07 -0.18 0.06 0.06 -0.07 15 1 0.13 -0.20 -0.02 0.02 0.01 -0.05 -0.27 0.27 0.00 16 1 0.20 -0.07 -0.10 -0.09 0.09 0.03 -0.24 0.10 0.09 17 16 0.00 0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 -0.01 18 8 0.00 0.00 0.00 -0.11 -0.02 -0.12 0.03 0.03 0.02 19 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 932.0613 948.8147 966.8517 Red. masses -- 1.7887 1.5847 1.5876 Frc consts -- 0.9156 0.8405 0.8744 IR Inten -- 7.2796 9.8326 3.1956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 -0.06 -0.01 -0.03 0.12 -0.04 0.05 2 6 0.02 0.15 -0.09 0.00 -0.05 0.01 0.02 0.02 0.00 3 6 0.08 0.05 -0.03 0.12 0.02 -0.05 0.06 0.02 -0.01 4 6 0.01 -0.02 0.04 0.03 -0.03 -0.01 -0.14 0.02 -0.05 5 6 0.01 -0.05 0.02 -0.01 0.01 0.00 0.00 0.01 0.01 6 6 -0.02 0.00 0.00 -0.03 0.01 0.01 -0.01 0.00 -0.01 7 1 0.12 -0.01 -0.05 0.26 -0.02 0.01 0.26 0.00 0.09 8 1 -0.11 0.15 -0.11 0.09 -0.07 0.03 -0.05 0.03 -0.01 9 6 -0.03 0.00 0.02 -0.11 0.00 0.08 -0.04 -0.01 0.03 10 6 0.03 -0.12 0.05 -0.02 0.06 -0.02 -0.01 -0.01 0.01 11 1 -0.18 -0.05 -0.01 -0.13 -0.10 -0.05 0.63 -0.19 0.23 12 1 0.13 -0.10 0.26 0.30 -0.08 0.03 -0.53 0.09 -0.12 13 1 -0.01 0.18 -0.08 -0.05 0.52 -0.26 -0.01 0.19 -0.09 14 1 0.41 0.20 -0.38 -0.21 -0.09 0.19 0.02 0.01 -0.03 15 1 0.11 -0.10 -0.02 0.37 -0.33 -0.06 0.14 -0.13 -0.02 16 1 -0.47 0.26 0.15 0.21 -0.13 -0.07 -0.06 0.02 0.01 17 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 18 8 -0.02 -0.03 0.01 0.03 0.01 0.02 -0.03 -0.02 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1029.5395 1035.8404 1042.0309 Red. masses -- 1.3843 3.1597 1.4128 Frc consts -- 0.8645 1.9975 0.9039 IR Inten -- 15.1634 67.9555 131.4580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.05 0.00 -0.01 0.01 -0.02 -0.01 2 6 0.03 0.01 0.01 0.29 0.08 0.07 -0.06 -0.01 0.01 3 6 -0.01 0.01 -0.01 0.04 0.06 0.01 -0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.00 -0.01 5 6 0.01 0.00 0.02 -0.03 -0.06 -0.01 -0.02 -0.01 -0.04 6 6 -0.03 -0.03 -0.04 -0.02 0.00 0.02 0.00 -0.01 -0.01 7 1 0.05 0.04 0.06 -0.15 0.06 -0.09 0.05 0.03 0.06 8 1 0.03 -0.01 0.00 0.45 -0.13 0.00 -0.09 0.11 0.11 9 6 0.09 0.07 0.12 0.01 0.02 -0.03 0.02 0.01 0.04 10 6 -0.02 -0.02 -0.04 0.02 0.10 0.04 0.08 0.05 0.12 11 1 -0.01 0.00 0.00 0.09 -0.04 0.03 -0.02 0.05 -0.03 12 1 0.01 -0.01 0.04 0.09 -0.11 0.44 -0.01 0.01 -0.11 13 1 -0.34 -0.30 -0.49 0.03 -0.05 0.08 -0.10 -0.07 -0.16 14 1 0.08 0.08 0.15 -0.32 -0.20 -0.06 -0.28 -0.27 -0.52 15 1 -0.34 -0.28 -0.50 -0.08 0.10 0.02 -0.08 -0.11 -0.15 16 1 0.10 0.07 0.12 0.00 -0.26 -0.32 -0.37 -0.26 -0.45 17 16 0.00 0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.00 18 8 -0.02 -0.01 -0.01 -0.20 -0.08 -0.08 0.04 0.01 0.02 19 8 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1060.8730 1073.9590 1091.8481 Red. masses -- 2.0677 2.3532 1.9556 Frc consts -- 1.3711 1.5991 1.3736 IR Inten -- 9.5471 139.3460 118.0620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 -0.10 0.01 -0.03 -0.08 -0.01 -0.04 0.01 2 6 -0.01 0.02 0.15 0.01 0.01 0.12 -0.03 -0.02 -0.02 3 6 -0.01 0.09 -0.03 0.02 -0.06 0.02 -0.06 0.06 -0.04 4 6 0.03 -0.04 -0.09 -0.01 0.04 -0.01 0.03 -0.04 -0.03 5 6 0.00 0.02 0.00 -0.01 0.03 -0.02 0.01 -0.01 0.01 6 6 0.01 0.00 0.01 0.03 0.01 -0.03 0.00 0.00 0.03 7 1 0.05 0.35 0.27 -0.23 -0.34 -0.42 0.45 0.43 0.64 8 1 -0.02 0.44 0.60 -0.10 0.27 0.33 -0.11 0.02 -0.03 9 6 0.00 -0.01 -0.01 -0.03 -0.01 0.02 0.01 -0.01 -0.03 10 6 -0.01 -0.03 -0.01 -0.01 -0.04 0.01 0.00 0.01 -0.01 11 1 0.08 0.27 -0.13 0.16 0.39 -0.03 -0.11 -0.17 -0.04 12 1 0.00 -0.13 -0.01 0.14 0.02 -0.32 -0.11 -0.06 0.20 13 1 0.03 0.00 0.04 0.00 0.13 -0.05 0.05 -0.06 0.09 14 1 0.10 0.07 0.06 0.11 0.07 -0.01 -0.02 -0.01 0.03 15 1 0.02 0.03 0.04 0.10 -0.09 0.00 0.01 0.08 0.08 16 1 -0.01 0.08 0.10 -0.10 0.09 0.08 0.05 -0.01 0.01 17 16 0.00 -0.05 -0.02 0.00 0.09 0.06 0.01 0.09 0.04 18 8 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 0.00 0.01 19 8 0.00 0.10 0.05 0.01 -0.18 -0.10 0.00 -0.15 -0.09 31 32 33 A A A Frequencies -- 1118.4017 1145.9547 1195.5166 Red. masses -- 1.7415 1.1680 1.4637 Frc consts -- 1.2834 0.9037 1.2326 IR Inten -- 52.1839 3.5633 6.2232 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.01 -0.02 -0.02 0.01 0.00 0.02 2 6 0.08 0.03 0.01 -0.06 0.01 0.03 -0.03 -0.02 -0.01 3 6 -0.14 -0.10 -0.06 -0.05 0.03 -0.01 -0.04 0.00 0.04 4 6 0.02 0.06 0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 5 6 -0.01 0.02 -0.01 0.00 -0.02 0.01 -0.03 0.12 -0.05 6 6 0.05 0.02 0.00 0.05 0.01 -0.04 0.09 0.02 -0.07 7 1 0.73 -0.29 0.21 0.22 -0.21 -0.10 -0.32 0.32 0.18 8 1 0.16 0.04 0.08 0.12 -0.30 -0.22 0.70 -0.30 0.05 9 6 -0.01 -0.03 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.03 10 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.04 0.02 11 1 -0.09 0.08 0.03 0.12 0.62 -0.08 -0.04 -0.10 0.00 12 1 0.17 0.10 -0.39 -0.22 -0.09 0.51 0.01 0.01 -0.09 13 1 0.00 -0.01 0.00 0.00 0.04 -0.03 0.00 0.10 -0.06 14 1 0.03 0.02 -0.01 -0.01 -0.01 0.01 0.12 0.06 -0.12 15 1 0.12 -0.07 0.03 0.06 -0.06 -0.01 0.15 -0.14 -0.01 16 1 -0.04 0.03 0.03 0.01 -0.01 -0.01 -0.15 0.09 0.05 17 16 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 18 8 -0.06 -0.03 -0.02 0.02 0.01 0.00 -0.01 -0.02 0.01 19 8 0.00 0.03 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1198.6248 1225.3185 1258.1558 Red. masses -- 1.4973 2.2665 1.8256 Frc consts -- 1.2674 2.0050 1.7026 IR Inten -- 20.3193 13.8753 41.8956 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 0.03 -0.08 -0.06 0.01 -0.01 -0.06 2 6 -0.10 0.02 -0.13 -0.13 0.21 0.13 -0.01 -0.02 0.05 3 6 0.02 0.00 0.00 0.05 0.01 -0.03 -0.08 0.19 0.13 4 6 0.00 0.03 0.00 -0.01 -0.02 0.01 0.02 -0.04 -0.07 5 6 0.03 -0.06 0.05 0.02 -0.09 0.02 -0.01 0.04 -0.02 6 6 -0.04 -0.01 0.02 -0.06 -0.01 0.05 0.01 0.00 -0.02 7 1 0.13 -0.21 -0.16 0.06 0.02 0.01 0.27 -0.47 -0.34 8 1 0.62 0.29 0.58 0.33 -0.45 -0.35 -0.01 -0.05 -0.01 9 6 0.01 0.02 -0.01 0.02 0.02 -0.02 0.02 -0.02 0.00 10 6 0.01 0.02 -0.02 0.03 0.02 -0.03 0.00 -0.01 0.01 11 1 -0.03 -0.03 0.00 -0.04 -0.13 0.01 -0.14 -0.61 0.00 12 1 -0.11 0.01 0.16 0.12 0.03 -0.54 -0.01 -0.03 0.02 13 1 0.00 -0.05 0.02 0.00 -0.02 0.02 0.02 -0.21 0.13 14 1 -0.03 -0.02 0.01 0.10 0.05 -0.05 0.02 0.01 -0.01 15 1 -0.07 0.07 0.01 -0.13 0.12 0.01 0.17 -0.16 -0.04 16 1 0.14 -0.06 -0.03 0.23 -0.14 -0.08 -0.06 0.03 0.01 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 -0.04 0.04 0.01 -0.01 0.00 0.01 0.01 0.00 19 8 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1311.4406 1312.7593 1330.5041 Red. masses -- 2.2500 2.4332 1.1572 Frc consts -- 2.2800 2.4706 1.2070 IR Inten -- 16.3906 0.3118 18.1460 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.18 0.00 -0.01 -0.02 0.00 0.01 0.01 2 6 -0.03 0.01 0.09 0.02 -0.08 0.03 0.02 -0.02 -0.01 3 6 -0.01 -0.13 -0.02 0.09 -0.04 -0.08 -0.03 0.03 0.02 4 6 0.02 0.20 0.07 0.00 0.04 0.01 0.00 -0.01 -0.01 5 6 0.00 -0.01 0.00 -0.06 0.20 -0.08 -0.04 0.02 0.01 6 6 0.03 0.00 -0.02 -0.18 -0.03 0.14 0.04 -0.03 -0.01 7 1 -0.10 0.03 0.07 0.16 -0.07 -0.04 0.05 -0.07 -0.04 8 1 -0.04 -0.01 0.03 0.13 -0.15 -0.02 -0.06 0.04 0.02 9 6 -0.01 -0.01 0.01 0.02 0.01 -0.02 0.02 -0.05 0.01 10 6 0.00 0.00 0.00 0.01 -0.03 0.02 -0.04 0.00 0.03 11 1 -0.18 -0.60 0.12 0.04 0.10 0.00 -0.01 -0.03 0.00 12 1 -0.22 -0.13 0.58 -0.05 -0.05 0.21 0.01 0.00 0.00 13 1 0.00 0.16 -0.10 -0.03 -0.42 0.26 0.05 0.43 -0.28 14 1 -0.02 -0.02 0.04 0.37 0.26 -0.41 0.28 0.23 -0.33 15 1 -0.09 0.07 0.03 0.14 -0.11 -0.03 -0.39 0.27 0.10 16 1 -0.04 0.02 0.01 0.24 -0.17 -0.06 0.37 -0.29 -0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8314 1736.7170 1790.9518 Red. masses -- 1.4498 8.5757 9.7432 Frc consts -- 1.5587 15.2397 18.4128 IR Inten -- 40.2525 6.4390 6.4720 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.21 -0.37 0.40 0.00 0.01 0.00 2 6 0.01 0.02 -0.01 0.02 0.03 -0.02 -0.02 0.00 0.01 3 6 -0.01 -0.02 0.01 -0.02 -0.03 0.03 0.04 -0.03 -0.02 4 6 0.00 0.01 0.01 0.21 0.44 -0.33 0.00 -0.02 0.00 5 6 -0.01 -0.09 0.07 0.00 -0.01 0.00 0.25 -0.07 -0.12 6 6 0.07 0.06 -0.08 0.00 0.01 -0.01 -0.29 0.54 -0.12 7 1 -0.14 0.11 0.06 0.03 -0.16 -0.17 -0.09 0.07 0.03 8 1 -0.13 0.10 0.03 0.02 -0.16 -0.15 0.02 -0.04 0.01 9 6 -0.05 0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 0.11 10 6 -0.06 0.02 0.03 0.00 0.00 0.00 -0.21 0.03 0.12 11 1 -0.02 -0.04 0.01 0.06 -0.11 -0.29 0.00 0.01 -0.01 12 1 0.00 0.00 0.00 -0.03 -0.30 -0.12 0.00 0.01 0.00 13 1 -0.05 -0.32 0.22 0.00 0.01 0.00 0.23 -0.07 -0.12 14 1 0.22 0.20 -0.27 0.00 0.00 0.00 -0.08 0.11 -0.01 15 1 0.43 -0.30 -0.12 0.00 -0.01 0.00 -0.11 -0.18 0.18 16 1 0.42 -0.33 -0.09 0.00 0.00 0.00 -0.02 -0.12 0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.6071 2705.4184 2720.1920 Red. masses -- 9.9218 1.0676 1.0704 Frc consts -- 19.0162 4.6038 4.6665 IR Inten -- 0.4959 55.6450 40.5694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.03 0.03 0.01 -0.02 -0.05 0.05 0.00 0.00 0.00 3 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.03 -0.05 0.04 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 5 6 0.54 -0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.08 -0.28 0.11 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.06 0.01 0.02 0.03 -0.03 0.34 0.63 -0.62 8 1 0.09 -0.04 -0.03 0.34 0.70 -0.62 -0.02 -0.03 0.03 9 6 -0.09 0.19 -0.05 0.00 0.00 0.00 0.02 0.01 -0.02 10 6 -0.42 0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.00 0.00 -0.02 -0.03 0.02 0.10 12 1 0.00 0.02 0.00 -0.01 -0.05 -0.01 0.00 0.02 0.00 13 1 -0.10 0.03 0.05 0.00 0.00 0.00 -0.15 0.06 0.07 14 1 -0.16 0.22 -0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 15 1 0.01 0.10 -0.07 0.00 0.00 0.00 -0.07 -0.15 0.13 16 1 -0.10 -0.18 0.18 -0.03 -0.06 0.06 -0.01 -0.01 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.6372 2729.4938 2757.8526 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7831 4.7996 4.8050 IR Inten -- 78.0841 75.8962 100.3958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.06 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 -0.03 -0.06 0.06 0.10 0.18 -0.18 -0.03 -0.06 0.06 8 1 -0.03 -0.07 0.06 -0.01 -0.02 0.01 0.00 -0.01 0.01 9 6 0.01 0.00 -0.01 -0.06 -0.02 0.05 0.00 0.00 0.00 10 6 -0.02 0.08 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 -0.01 0.01 0.04 -0.25 0.14 0.83 12 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.07 -0.44 -0.09 13 1 -0.10 0.04 0.05 0.60 -0.25 -0.27 -0.02 0.01 0.01 14 1 0.47 -0.55 0.01 0.08 -0.09 0.00 0.00 0.00 0.00 15 1 -0.03 -0.07 0.06 0.20 0.45 -0.40 0.00 0.00 0.00 16 1 -0.25 -0.43 0.43 -0.04 -0.08 0.08 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0214 2780.9938 2789.7588 Red. masses -- 1.0819 1.0555 1.0549 Frc consts -- 4.9017 4.8094 4.8370 IR Inten -- 157.4136 169.5781 124.2939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.04 0.04 0.00 0.00 0.01 -0.02 -0.03 0.03 8 1 0.02 0.04 -0.04 -0.01 -0.02 0.02 0.01 0.01 -0.01 9 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.02 0.05 -0.01 10 6 0.01 0.00 0.00 0.05 0.00 -0.03 -0.02 0.00 0.02 11 1 -0.13 0.07 0.42 0.01 -0.01 -0.03 -0.02 0.01 0.05 12 1 0.13 0.85 0.17 -0.01 -0.07 -0.01 0.01 0.07 0.01 13 1 -0.03 0.01 0.02 0.25 -0.09 -0.12 0.52 -0.18 -0.25 14 1 -0.05 0.06 0.00 -0.37 0.48 -0.04 0.18 -0.23 0.02 15 1 0.01 0.02 -0.02 -0.12 -0.22 0.21 -0.25 -0.44 0.42 16 1 -0.02 -0.05 0.05 -0.21 -0.46 0.42 0.10 0.22 -0.20 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.794451610.943151862.19282 X 0.99513 -0.07511 -0.06380 Y 0.07180 0.99602 -0.05275 Z 0.06751 0.04791 0.99657 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06513 0.05377 0.04651 Rotational constants (GHZ): 1.35716 1.12030 0.96915 Zero-point vibrational energy 353109.7 (Joules/Mol) 84.39523 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 79.94 159.96 255.40 325.83 421.98 (Kelvin) 435.58 496.99 523.31 564.63 640.85 677.19 736.92 808.59 884.16 889.70 907.13 1003.97 1080.87 1181.67 1205.11 1243.71 1341.03 1365.13 1391.08 1481.28 1490.34 1499.25 1526.36 1545.19 1570.92 1609.13 1648.77 1720.08 1724.55 1762.96 1810.20 1886.87 1888.77 1914.30 1943.54 2498.75 2576.78 2594.99 3892.49 3913.74 3918.70 3927.13 3967.93 3989.75 4001.22 4013.84 Zero-point correction= 0.134492 (Hartree/Particle) Thermal correction to Energy= 0.144086 Thermal correction to Enthalpy= 0.145030 Thermal correction to Gibbs Free Energy= 0.099661 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111727 Sum of electronic and thermal Enthalpies= 0.112671 Sum of electronic and thermal Free Energies= 0.067302 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.415 37.975 95.487 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.014 24.454 Vibration 1 0.596 1.975 4.609 Vibration 2 0.607 1.940 3.248 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.669 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.114 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.144246D-45 -45.840896 -105.552564 Total V=0 0.104994D+17 16.021166 36.890097 Vib (Bot) 0.235667D-59 -59.627701 -137.297857 Vib (Bot) 1 0.371833D+01 0.570347 1.313273 Vib (Bot) 2 0.184173D+01 0.265227 0.610707 Vib (Bot) 3 0.113245D+01 0.054020 0.124387 Vib (Bot) 4 0.871049D+00 -0.059958 -0.138057 Vib (Bot) 5 0.650857D+00 -0.186514 -0.429465 Vib (Bot) 6 0.627207D+00 -0.202589 -0.466479 Vib (Bot) 7 0.535695D+00 -0.271082 -0.624190 Vib (Bot) 8 0.502680D+00 -0.298708 -0.687801 Vib (Bot) 9 0.456677D+00 -0.340390 -0.783778 Vib (Bot) 10 0.386436D+00 -0.412923 -0.950790 Vib (Bot) 11 0.358164D+00 -0.445918 -1.026764 Vib (Bot) 12 0.317398D+00 -0.498395 -1.147598 Vib (Bot) 13 0.276015D+00 -0.559067 -1.287300 Vib (Bot) 14 0.239349D+00 -0.620968 -1.429832 Vib (Bot) 15 0.236900D+00 -0.625436 -1.440119 Vib (V=0) 0.171538D+03 2.234360 5.144805 Vib (V=0) 1 0.425179D+01 0.628572 1.447341 Vib (V=0) 2 0.240840D+01 0.381728 0.878962 Vib (V=0) 3 0.173792D+01 0.240030 0.552690 Vib (V=0) 4 0.150435D+01 0.177350 0.408363 Vib (V=0) 5 0.132074D+01 0.120818 0.278193 Vib (V=0) 6 0.130212D+01 0.114649 0.263990 Vib (V=0) 7 0.123278D+01 0.090886 0.209273 Vib (V=0) 8 0.120900D+01 0.082428 0.189797 Vib (V=0) 9 0.117717D+01 0.070838 0.163110 Vib (V=0) 10 0.113193D+01 0.053819 0.123922 Vib (V=0) 11 0.111505D+01 0.047293 0.108896 Vib (V=0) 12 0.109223D+01 0.038316 0.088226 Vib (V=0) 13 0.107113D+01 0.029840 0.068710 Vib (V=0) 14 0.105434D+01 0.022979 0.052911 Vib (V=0) 15 0.105328D+01 0.022545 0.051911 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714975D+06 5.854291 13.480003 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001649 0.000064164 0.000005956 2 6 0.000002523 0.000015800 -0.000009111 3 6 0.000018497 0.000017861 0.000070964 4 6 0.000008581 -0.000066694 0.000020973 5 6 -0.000062722 -0.000074050 0.000077702 6 6 -0.000009456 -0.000023066 -0.000043703 7 1 0.000014308 -0.000009588 0.000003792 8 1 -0.000008647 0.000010221 -0.000012443 9 6 0.000010237 -0.000003618 0.000030240 10 6 0.000045904 0.000043438 -0.000063947 11 1 0.000010370 0.000010489 -0.000004443 12 1 0.000006335 -0.000007364 -0.000011553 13 1 0.000004542 0.000019869 -0.000015236 14 1 -0.000010376 -0.000028397 0.000022115 15 1 -0.000004451 0.000020763 -0.000017439 16 1 0.000007075 -0.000005042 0.000004333 17 16 -0.000005076 0.000037870 -0.000044745 18 8 0.000015855 -0.000008071 0.000000466 19 8 -0.000041851 -0.000014584 -0.000013920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077702 RMS 0.000030263 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066810 RMS 0.000015536 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00757 0.01020 0.01127 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02894 Eigenvalues --- 0.03557 0.03867 0.04374 0.04506 0.04941 Eigenvalues --- 0.05620 0.05750 0.08012 0.08483 0.08547 Eigenvalues --- 0.08720 0.09495 0.09668 0.09932 0.10449 Eigenvalues --- 0.10646 0.10689 0.13703 0.14379 0.15108 Eigenvalues --- 0.15568 0.16561 0.20013 0.25076 0.25908 Eigenvalues --- 0.26107 0.26826 0.26918 0.27071 0.27923 Eigenvalues --- 0.28086 0.28586 0.30251 0.32572 0.34546 Eigenvalues --- 0.36380 0.43386 0.48685 0.64532 0.77305 Eigenvalues --- 0.78157 Angle between quadratic step and forces= 67.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054758 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86186 -0.00002 0.00000 0.00003 0.00003 2.86189 R2 2.53735 -0.00005 0.00000 -0.00010 -0.00010 2.53725 R3 2.03985 0.00000 0.00000 0.00003 0.00003 2.03988 R4 2.88521 -0.00004 0.00000 -0.00017 -0.00017 2.88504 R5 2.09462 -0.00001 0.00000 -0.00004 -0.00004 2.09459 R6 2.72896 0.00000 0.00000 -0.00004 -0.00004 2.72892 R7 2.82100 0.00000 0.00000 0.00009 0.00009 2.82109 R8 2.85318 0.00001 0.00000 0.00012 0.00012 2.85330 R9 2.08721 -0.00001 0.00000 -0.00002 -0.00002 2.08719 R10 3.55170 -0.00007 0.00000 -0.00055 -0.00055 3.55116 R11 2.04669 -0.00001 0.00000 -0.00003 -0.00003 2.04666 R12 2.80495 0.00002 0.00000 0.00006 0.00006 2.80502 R13 2.51955 0.00005 0.00000 0.00007 0.00007 2.51962 R14 2.52335 0.00003 0.00000 0.00001 0.00001 2.52336 R15 2.04217 0.00001 0.00000 0.00002 0.00002 2.04219 R16 2.04061 0.00002 0.00000 0.00009 0.00009 2.04070 R17 2.04491 -0.00004 0.00000 -0.00016 -0.00016 2.04475 R18 2.04284 0.00001 0.00000 0.00005 0.00005 2.04289 R19 3.21636 0.00001 0.00000 0.00020 0.00020 3.21656 R20 2.75133 -0.00004 0.00000 -0.00008 -0.00008 2.75125 A1 2.00663 0.00001 0.00000 0.00007 0.00007 2.00670 A2 2.07750 -0.00001 0.00000 -0.00013 -0.00013 2.07737 A3 2.19873 0.00000 0.00000 0.00007 0.00007 2.19880 A4 1.89808 0.00000 0.00000 0.00001 0.00001 1.89809 A5 2.00230 0.00000 0.00000 -0.00014 -0.00014 2.00216 A6 1.86374 -0.00001 0.00000 0.00015 0.00015 1.86389 A7 1.99543 -0.00001 0.00000 -0.00002 -0.00002 1.99541 A8 1.89144 0.00001 0.00000 -0.00012 -0.00012 1.89132 A9 1.80318 0.00001 0.00000 0.00014 0.00014 1.80332 A10 1.92283 -0.00001 0.00000 -0.00025 -0.00025 1.92258 A11 1.98926 0.00001 0.00000 0.00009 0.00009 1.98935 A12 1.82959 0.00000 0.00000 -0.00008 -0.00008 1.82951 A13 1.97258 0.00000 0.00000 -0.00012 -0.00012 1.97246 A14 1.81495 0.00002 0.00000 0.00045 0.00045 1.81540 A15 1.92102 -0.00001 0.00000 -0.00004 -0.00004 1.92098 A16 2.02646 0.00001 0.00000 -0.00008 -0.00008 2.02638 A17 2.18535 0.00001 0.00000 0.00018 0.00018 2.18553 A18 2.07136 -0.00002 0.00000 -0.00011 -0.00011 2.07125 A19 1.96106 0.00000 0.00000 0.00000 0.00000 1.96106 A20 2.13001 0.00003 0.00000 0.00025 0.00025 2.13025 A21 2.19211 -0.00003 0.00000 -0.00024 -0.00024 2.19187 A22 1.96108 -0.00001 0.00000 -0.00004 -0.00004 1.96104 A23 2.14001 -0.00002 0.00000 -0.00018 -0.00018 2.13983 A24 2.18205 0.00003 0.00000 0.00022 0.00022 2.18226 A25 2.15385 0.00002 0.00000 0.00023 0.00023 2.15408 A26 2.15733 0.00000 0.00000 0.00005 0.00005 2.15738 A27 1.97187 -0.00002 0.00000 -0.00028 -0.00028 1.97159 A28 2.15339 0.00001 0.00000 0.00016 0.00016 2.15355 A29 2.15662 -0.00001 0.00000 -0.00010 -0.00010 2.15653 A30 1.97311 -0.00001 0.00000 -0.00006 -0.00006 1.97305 A31 1.69163 0.00001 0.00000 0.00009 0.00009 1.69172 A32 1.86866 -0.00002 0.00000 -0.00004 -0.00004 1.86861 A33 1.94238 0.00001 0.00000 0.00005 0.00005 1.94242 A34 2.03458 -0.00001 0.00000 -0.00012 -0.00012 2.03446 D1 -0.92806 -0.00001 0.00000 -0.00016 -0.00016 -0.92822 D2 3.09592 0.00000 0.00000 -0.00003 -0.00003 3.09590 D3 1.10957 -0.00001 0.00000 -0.00022 -0.00022 1.10935 D4 2.23925 -0.00001 0.00000 -0.00044 -0.00044 2.23882 D5 -0.01995 0.00000 0.00000 -0.00031 -0.00031 -0.02025 D6 -2.00630 -0.00001 0.00000 -0.00050 -0.00050 -2.00680 D7 0.03613 0.00000 0.00000 0.00017 0.00017 0.03630 D8 -3.11189 0.00000 0.00000 -0.00020 -0.00020 -3.11209 D9 -3.13325 0.00000 0.00000 0.00047 0.00047 -3.13279 D10 0.00192 0.00000 0.00000 0.00010 0.00010 0.00201 D11 0.88032 0.00000 0.00000 -0.00042 -0.00042 0.87990 D12 -2.26417 0.00000 0.00000 -0.00055 -0.00055 -2.26472 D13 -3.13987 -0.00001 0.00000 -0.00062 -0.00062 -3.14049 D14 -0.00118 -0.00001 0.00000 -0.00075 -0.00075 -0.00193 D15 -1.13950 0.00000 0.00000 -0.00053 -0.00053 -1.14004 D16 1.99919 0.00000 0.00000 -0.00067 -0.00067 1.99852 D17 -1.04323 0.00001 0.00000 0.00044 0.00044 -1.04280 D18 0.99879 0.00001 0.00000 0.00046 0.00046 0.99926 D19 3.12196 0.00001 0.00000 0.00046 0.00046 3.12242 D20 0.88528 0.00000 0.00000 0.00012 0.00012 0.88539 D21 -2.25034 0.00001 0.00000 0.00046 0.00046 -2.24987 D22 3.12394 0.00000 0.00000 -0.00019 -0.00019 3.12375 D23 -0.01167 0.00000 0.00000 0.00015 0.00015 -0.01152 D24 -1.05770 -0.00001 0.00000 -0.00025 -0.00025 -1.05795 D25 2.08987 0.00000 0.00000 0.00010 0.00010 2.08997 D26 -0.87216 0.00000 0.00000 -0.00066 -0.00066 -0.87282 D27 2.28038 0.00000 0.00000 -0.00057 -0.00057 2.27981 D28 -3.11993 0.00000 0.00000 -0.00047 -0.00047 -3.12040 D29 0.03260 0.00000 0.00000 -0.00038 -0.00038 0.03223 D30 1.08032 0.00000 0.00000 -0.00064 -0.00064 1.07968 D31 -2.05033 0.00000 0.00000 -0.00055 -0.00055 -2.05088 D32 0.93772 0.00000 0.00000 0.00035 0.00035 0.93807 D33 2.94183 0.00000 0.00000 0.00042 0.00042 2.94225 D34 -1.08150 0.00001 0.00000 0.00048 0.00048 -1.08102 D35 0.92261 0.00001 0.00000 0.00055 0.00055 0.92316 D36 3.08397 0.00000 0.00000 0.00038 0.00038 3.08435 D37 -1.19510 0.00001 0.00000 0.00045 0.00045 -1.19465 D38 -0.00302 0.00001 0.00000 0.00075 0.00075 -0.00227 D39 3.12732 0.00000 0.00000 0.00065 0.00065 3.12797 D40 -3.14159 0.00000 0.00000 0.00089 0.00089 -3.14070 D41 -0.01125 0.00000 0.00000 0.00079 0.00079 -0.01046 D42 -3.13657 0.00000 0.00000 0.00022 0.00022 -3.13635 D43 -0.00806 -0.00001 0.00000 -0.00002 -0.00002 -0.00808 D44 0.00172 0.00001 0.00000 0.00007 0.00007 0.00180 D45 3.13024 0.00000 0.00000 -0.00017 -0.00017 3.13007 D46 3.11989 0.00000 0.00000 0.00007 0.00007 3.11996 D47 -0.00230 -0.00001 0.00000 -0.00035 -0.00035 -0.00265 D48 -0.00935 0.00001 0.00000 0.00018 0.00018 -0.00917 D49 -3.13153 -0.00001 0.00000 -0.00024 -0.00024 -3.13177 D50 0.06263 -0.00001 0.00000 -0.00045 -0.00045 0.06218 D51 -1.88137 0.00001 0.00000 -0.00046 -0.00046 -1.88183 Item Value Threshold Converged? 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