Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6220. 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 11-Jun-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.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 S 1.87901 -0.27117 -0.41098 O 1.67171 1.34863 -0.09894 O 3.27444 -0.65542 -0.15631 C -2.97099 -0.97833 -0.18469 C -1.71015 -1.50953 0.11476 C -0.61356 -0.65379 0.27499 C -0.77897 0.74633 0.18512 C -2.04262 1.26764 -0.1274 C -3.13437 0.40765 -0.31645 H -3.80933 -1.63053 -0.314 H -1.58451 -2.56714 0.21751 H -2.17523 2.32547 -0.21863 H -4.09521 0.81082 -0.55967 C 0.39697 1.73112 0.4814 C 0.77649 -1.21697 0.56568 H 0.49613 1.76772 1.54617 H 0.99825 2.7017 0.09894 H 0.84072 -1.1342 1.60917 H 0.84072 -2.24549 0.27772 Add virtual bond connecting atoms C14 and O2 Dist= 2.74D+00. Add virtual bond connecting atoms H17 and O2 Dist= 2.88D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6626 estimate D2E/DX2 ! ! R2 R(1,3) 1.4696 estimate D2E/DX2 ! ! R3 R(2,14) 1.4519 estimate D2E/DX2 ! ! R4 R(2,17) 1.5243 estimate D2E/DX2 ! ! R5 R(4,5) 1.4006 estimate D2E/DX2 ! ! R6 R(4,9) 1.4018 estimate D2E/DX2 ! ! R7 R(4,10) 1.07 estimate D2E/DX2 ! ! R8 R(5,6) 1.4002 estimate D2E/DX2 ! ! R9 R(5,11) 1.07 estimate D2E/DX2 ! ! R10 R(6,7) 1.4127 estimate D2E/DX2 ! ! R11 R(6,15) 1.5277 estimate D2E/DX2 ! ! R12 R(7,8) 1.4022 estimate D2E/DX2 ! ! R13 R(7,14) 1.5622 estimate D2E/DX2 ! ! R14 R(8,9) 1.4026 estimate D2E/DX2 ! ! R15 R(8,12) 1.07 estimate D2E/DX2 ! ! R16 R(9,13) 1.07 estimate D2E/DX2 ! ! R17 R(14,16) 1.07 estimate D2E/DX2 ! ! R18 R(14,17) 1.2041 estimate D2E/DX2 ! ! R19 R(15,18) 1.0487 estimate D2E/DX2 ! ! R20 R(15,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.9141 estimate D2E/DX2 ! ! A2 A(1,2,14) 116.1776 estimate D2E/DX2 ! ! A3 A(1,2,17) 160.7848 estimate D2E/DX2 ! ! A4 A(5,4,9) 120.0015 estimate D2E/DX2 ! ! A5 A(5,4,10) 119.9995 estimate D2E/DX2 ! ! A6 A(9,4,10) 119.999 estimate D2E/DX2 ! ! A7 A(4,5,6) 119.8492 estimate D2E/DX2 ! ! A8 A(4,5,11) 120.0747 estimate D2E/DX2 ! ! A9 A(6,5,11) 120.0758 estimate D2E/DX2 ! ! A10 A(5,6,7) 120.4468 estimate D2E/DX2 ! ! A11 A(5,6,15) 120.6027 estimate D2E/DX2 ! ! A12 A(7,6,15) 118.9466 estimate D2E/DX2 ! ! A13 A(6,7,8) 119.2191 estimate D2E/DX2 ! ! A14 A(6,7,14) 121.6392 estimate D2E/DX2 ! ! A15 A(8,7,14) 119.0955 estimate D2E/DX2 ! ! A16 A(7,8,9) 120.2351 estimate D2E/DX2 ! ! A17 A(7,8,12) 119.883 estimate D2E/DX2 ! ! A18 A(9,8,12) 119.8816 estimate D2E/DX2 ! ! A19 A(4,9,8) 120.1883 estimate D2E/DX2 ! ! A20 A(4,9,13) 119.9055 estimate D2E/DX2 ! ! A21 A(8,9,13) 119.9061 estimate D2E/DX2 ! ! A22 A(2,14,7) 114.7727 estimate D2E/DX2 ! ! A23 A(2,14,16) 108.9897 estimate D2E/DX2 ! ! A24 A(7,14,16) 106.2633 estimate D2E/DX2 ! ! A25 A(7,14,17) 145.4664 estimate D2E/DX2 ! ! A26 A(16,14,17) 104.0182 estimate D2E/DX2 ! ! A27 A(6,15,18) 102.4717 estimate D2E/DX2 ! ! A28 A(6,15,19) 110.9628 estimate D2E/DX2 ! ! A29 A(18,15,19) 109.8746 estimate D2E/DX2 ! ! D1 D(3,1,2,14) -144.045 estimate D2E/DX2 ! ! D2 D(3,1,2,17) -173.5495 estimate D2E/DX2 ! ! D3 D(1,2,14,7) -24.62 estimate D2E/DX2 ! ! D4 D(1,2,14,16) 94.3922 estimate D2E/DX2 ! ! D5 D(9,4,5,6) -0.3323 estimate D2E/DX2 ! ! D6 D(9,4,5,11) 179.8788 estimate D2E/DX2 ! ! D7 D(10,4,5,6) 179.5976 estimate D2E/DX2 ! ! D8 D(10,4,5,11) -0.1913 estimate D2E/DX2 ! ! D9 D(5,4,9,8) -1.0578 estimate D2E/DX2 ! ! D10 D(5,4,9,13) 179.0867 estimate D2E/DX2 ! ! D11 D(10,4,9,8) 179.0122 estimate D2E/DX2 ! ! D12 D(10,4,9,13) -0.8432 estimate D2E/DX2 ! ! D13 D(4,5,6,7) 2.3255 estimate D2E/DX2 ! ! D14 D(4,5,6,15) -178.3935 estimate D2E/DX2 ! ! D15 D(11,5,6,7) -177.8856 estimate D2E/DX2 ! ! D16 D(11,5,6,15) 1.3954 estimate D2E/DX2 ! ! D17 D(5,6,7,8) -2.907 estimate D2E/DX2 ! ! D18 D(5,6,7,14) 174.5975 estimate D2E/DX2 ! ! D19 D(15,6,7,8) 177.8002 estimate D2E/DX2 ! ! D20 D(15,6,7,14) -4.6953 estimate D2E/DX2 ! ! D21 D(5,6,15,18) -96.8424 estimate D2E/DX2 ! ! D22 D(5,6,15,19) 20.3896 estimate D2E/DX2 ! ! D23 D(7,6,15,18) 82.4493 estimate D2E/DX2 ! ! D24 D(7,6,15,19) -160.3187 estimate D2E/DX2 ! ! D25 D(6,7,8,9) 1.5092 estimate D2E/DX2 ! ! D26 D(6,7,8,12) -178.7039 estimate D2E/DX2 ! ! D27 D(14,7,8,9) -176.0594 estimate D2E/DX2 ! ! D28 D(14,7,8,12) 3.7275 estimate D2E/DX2 ! ! D29 D(6,7,14,2) 43.765 estimate D2E/DX2 ! ! D30 D(6,7,14,16) -76.7619 estimate D2E/DX2 ! ! D31 D(6,7,14,17) 132.8908 estimate D2E/DX2 ! ! D32 D(8,7,14,2) -138.7275 estimate D2E/DX2 ! ! D33 D(8,7,14,16) 100.7456 estimate D2E/DX2 ! ! D34 D(8,7,14,17) -49.6017 estimate D2E/DX2 ! ! D35 D(7,8,9,4) 0.4558 estimate D2E/DX2 ! ! D36 D(7,8,9,13) -179.6887 estimate D2E/DX2 ! ! D37 D(12,8,9,4) -179.3312 estimate D2E/DX2 ! ! D38 D(12,8,9,13) 0.5243 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.879010 -0.271170 -0.410980 2 8 0 1.671710 1.348630 -0.098940 3 8 0 3.274440 -0.655420 -0.156310 4 6 0 -2.970990 -0.978330 -0.184690 5 6 0 -1.710150 -1.509530 0.114760 6 6 0 -0.613560 -0.653790 0.274990 7 6 0 -0.778970 0.746330 0.185120 8 6 0 -2.042620 1.267640 -0.127400 9 6 0 -3.134370 0.407650 -0.316450 10 1 0 -3.809330 -1.630530 -0.314000 11 1 0 -1.584510 -2.567140 0.217510 12 1 0 -2.175230 2.325470 -0.218630 13 1 0 -4.095210 0.810820 -0.559670 14 6 0 0.396970 1.731120 0.481400 15 6 0 0.776490 -1.216970 0.565680 16 1 0 0.496130 1.767720 1.546170 17 1 0 0.998250 2.701700 0.098940 18 1 0 0.840720 -1.134200 1.609170 19 1 0 0.840720 -2.245490 0.277720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.662557 0.000000 3 O 1.469602 2.566759 0.000000 4 C 4.906504 5.193916 6.253837 0.000000 5 C 3.833015 4.433026 5.064496 1.400557 0.000000 6 C 2.613400 3.061367 3.911849 2.423656 1.400169 7 C 2.907834 2.539545 4.302512 2.813568 2.441506 8 C 4.222267 3.715322 5.654213 2.430953 2.807463 9 C 5.060011 4.902159 6.498354 1.401783 2.426917 10 H 5.849314 6.242071 7.152308 1.070000 2.145934 11 H 4.202672 5.102584 5.234865 2.146720 1.069992 12 H 4.818340 3.970830 6.211964 3.398453 3.877457 13 H 6.073229 5.810239 7.524912 2.146052 3.395201 14 C 2.646120 1.451914 3.792371 4.373551 3.882807 15 C 1.750415 2.797399 2.660143 3.829309 2.544071 16 H 3.146405 2.064948 4.060671 4.749483 4.202020 17 H 3.142246 1.524304 4.064043 5.420141 5.007009 18 H 2.429789 3.126120 3.044527 4.215609 2.980113 19 H 2.334586 3.708115 2.939336 4.043346 2.659912 6 7 8 9 10 6 C 0.000000 7 C 1.412718 0.000000 8 C 2.428173 1.402228 0.000000 9 C 2.798382 2.431910 1.402584 0.000000 10 H 3.393210 3.883512 3.399334 2.147034 0.000000 11 H 2.146382 3.410136 3.877417 3.396550 2.471753 12 H 3.399774 2.146215 1.070006 2.146521 4.281275 13 H 3.868285 3.399459 2.146781 1.070007 2.470278 14 C 2.598379 1.562187 2.556766 3.854672 5.443006 15 C 1.527714 2.533541 3.821129 4.325780 4.687709 16 H 2.951444 2.126399 3.081585 4.301125 5.791832 17 H 3.726693 2.643749 3.369666 4.744867 6.484718 18 H 2.031197 2.861417 4.134992 4.678317 5.056470 19 H 2.156026 3.403374 4.562878 4.815966 4.727713 11 12 13 14 15 11 H 0.000000 12 H 4.947403 0.000000 13 H 4.279981 2.469169 0.000000 14 C 4.740352 2.731210 4.702176 0.000000 15 C 2.741989 4.677251 5.395536 2.973613 0.000000 16 H 4.988528 3.249887 5.141072 1.070003 3.154098 17 H 5.869019 3.211444 5.472890 1.204093 3.952594 18 H 3.141938 4.940255 5.731525 3.111083 1.048736 19 H 2.447207 5.498726 5.865634 4.006473 1.070000 16 17 18 19 16 H 0.000000 17 H 1.794134 0.000000 18 H 2.922987 4.125499 0.000000 19 H 4.222980 4.952925 1.734279 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 16 0 1.868791 -0.288992 -0.410083 2 8 0 1.676783 1.332714 -0.098162 3 8 0 3.260375 -0.686515 -0.154743 4 6 0 -2.987833 -0.949911 -0.186100 5 6 0 -1.732254 -1.493094 0.113959 6 6 0 -0.627638 -0.647837 0.274702 7 6 0 -0.779659 0.753794 0.184735 8 6 0 -2.038136 1.287114 -0.128394 9 6 0 -3.137939 0.437560 -0.317955 10 1 0 -3.832287 -1.594097 -0.315802 11 1 0 -1.616745 -2.551851 0.216782 12 1 0 -2.160618 2.346157 -0.219700 13 1 0 -4.094778 0.849862 -0.561638 14 6 0 0.405468 1.727341 0.481565 15 6 0 0.756845 -1.224229 0.566062 16 1 0 0.504464 1.763013 1.546381 17 1 0 1.016150 2.692142 0.099380 18 1 0 0.821362 -1.142057 1.609581 19 1 0 0.811410 -2.253319 0.278145 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3220264 0.7005932 0.5638725 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7123677604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122777919233E-02 A.U. after 22 cycles NFock= 21 Conv=0.69D-08 -V/T= 1.0000 ********************************************************************** 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 -- -1.15469 -1.11523 -1.08486 -1.02154 -0.98002 Alpha occ. eigenvalues -- -0.92228 -0.88199 -0.82270 -0.78866 -0.71953 Alpha occ. eigenvalues -- -0.67121 -0.62793 -0.60454 -0.59026 -0.56823 Alpha occ. eigenvalues -- -0.55271 -0.53719 -0.53532 -0.51134 -0.49769 Alpha occ. eigenvalues -- -0.48813 -0.46100 -0.45845 -0.45545 -0.40702 Alpha occ. eigenvalues -- -0.38854 -0.37012 -0.36258 -0.30044 Alpha virt. eigenvalues -- -0.01020 -0.00857 0.00278 0.04029 0.05511 Alpha virt. eigenvalues -- 0.07656 0.09483 0.10236 0.11579 0.14518 Alpha virt. eigenvalues -- 0.15673 0.16314 0.16441 0.16930 0.17083 Alpha virt. eigenvalues -- 0.18944 0.19006 0.19857 0.20418 0.21359 Alpha virt. eigenvalues -- 0.21585 0.21667 0.22116 0.22224 0.23419 Alpha virt. eigenvalues -- 0.24866 0.25530 0.28636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.814900 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.571048 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.684421 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.115710 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.190326 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.934671 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 4.060826 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.131434 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156409 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852873 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843859 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847675 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.849795 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.104283 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.625229 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.875244 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.737251 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805578 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.798468 Mulliken charges: 1 1 S 1.185100 2 O -0.571048 3 O -0.684421 4 C -0.115710 5 C -0.190326 6 C 0.065329 7 C -0.060826 8 C -0.131434 9 C -0.156409 10 H 0.147127 11 H 0.156141 12 H 0.152325 13 H 0.150205 14 C -0.104283 15 C -0.625229 16 H 0.124756 17 H 0.262749 18 H 0.194422 19 H 0.201532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.185100 2 O -0.571048 3 O -0.684421 4 C 0.031417 5 C -0.034185 6 C 0.065329 7 C -0.060826 8 C 0.020891 9 C -0.006204 14 C 0.283223 15 C -0.229275 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8981 Y= 0.7986 Z= 0.7380 Tot= 5.0174 N-N= 3.397123677604D+02 E-N=-6.073464235663D+02 KE=-3.432146177749D+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 16 0.043357314 -0.012315624 -0.056428436 2 8 0.002061664 -0.038755079 0.012325039 3 8 -0.005700631 0.002251433 0.009989212 4 6 0.008646129 0.008578247 0.001662455 5 6 -0.001205781 0.011333686 -0.002370401 6 6 0.014763280 0.004721921 -0.001527708 7 6 0.019952476 0.034985858 -0.007016138 8 6 0.003899169 -0.011169409 0.002186928 9 6 0.010889575 -0.004528638 0.003122992 10 1 -0.007621082 -0.006117977 -0.001216469 11 1 0.001091534 -0.009644618 0.000502514 12 1 -0.001056017 0.009922408 -0.000986808 13 1 -0.008623110 0.003879352 -0.002163753 14 6 0.017260856 -0.014474629 -0.012943083 15 6 -0.051528041 0.019475012 0.000904609 16 1 -0.000045299 0.000649808 0.018982175 17 1 -0.064043951 0.024972153 0.003487668 18 1 0.013496875 -0.004012696 0.033666550 19 1 0.004405042 -0.019751209 -0.002177347 ------------------------------------------------------------------- Cartesian Forces: Max 0.064043951 RMS 0.018939286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077724411 RMS 0.020890007 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00399 0.01284 0.01524 0.01791 Eigenvalues --- 0.01809 0.01983 0.02057 0.02060 0.02061 Eigenvalues --- 0.02073 0.02078 0.02084 0.03129 0.05890 Eigenvalues --- 0.05949 0.09875 0.13674 0.15018 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18634 0.21999 0.22484 0.24365 0.24461 Eigenvalues --- 0.24975 0.24998 0.25000 0.26641 0.29636 Eigenvalues --- 0.36062 0.37229 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.40052 0.40802 0.40845 Eigenvalues --- 0.41378 0.44336 0.45256 0.45396 0.45505 Eigenvalues --- 0.87693 RFO step: Lambda=-1.41292882D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.20427529 RMS(Int)= 0.01933423 Iteration 2 RMS(Cart)= 0.03118813 RMS(Int)= 0.00287918 Iteration 3 RMS(Cart)= 0.00202878 RMS(Int)= 0.00256432 Iteration 4 RMS(Cart)= 0.00001607 RMS(Int)= 0.00256430 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00256430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14178 0.02322 0.00000 0.03029 0.03029 3.17207 R2 2.77715 -0.00427 0.00000 -0.00301 -0.00301 2.77414 R3 2.74372 0.07452 0.00000 0.09615 0.09501 2.83873 R4 2.88052 0.01534 0.00000 0.04178 0.04473 2.92525 R5 2.64667 -0.00427 0.00000 -0.00526 -0.00525 2.64142 R6 2.64899 -0.00770 0.00000 -0.00969 -0.00973 2.63926 R7 2.02201 0.00985 0.00000 0.01374 0.01374 2.03575 R8 2.64594 0.00047 0.00000 0.00084 0.00090 2.64684 R9 2.02199 0.00971 0.00000 0.01355 0.01355 2.03554 R10 2.66965 0.00275 0.00000 0.00384 0.00387 2.67352 R11 2.88696 -0.02285 0.00000 -0.03742 -0.03742 2.84954 R12 2.64983 -0.00160 0.00000 -0.00180 -0.00182 2.64801 R13 2.95211 -0.03376 0.00000 -0.05935 -0.05935 2.89275 R14 2.65050 -0.00494 0.00000 -0.00624 -0.00630 2.64420 R15 2.02202 0.01002 0.00000 0.01399 0.01399 2.03601 R16 2.02202 0.00970 0.00000 0.01353 0.01353 2.03555 R17 2.02201 0.01891 0.00000 0.02639 0.02639 2.04840 R18 2.27541 -0.04824 0.00000 -0.07748 -0.07993 2.19547 R19 1.98182 0.03401 0.00000 0.04499 0.04499 2.02681 R20 2.02201 0.01984 0.00000 0.02768 0.02768 2.04969 A1 1.91836 -0.00982 0.00000 -0.01799 -0.01799 1.90038 A2 2.02768 0.07772 0.00000 0.17435 0.17496 2.20265 A3 2.80622 0.03017 0.00000 0.05456 0.03929 2.84551 A4 2.09442 -0.00190 0.00000 -0.00464 -0.00472 2.08970 A5 2.09439 0.00081 0.00000 0.00198 0.00195 2.09633 A6 2.09438 0.00110 0.00000 0.00267 0.00264 2.09702 A7 2.09176 0.00493 0.00000 0.01005 0.01006 2.10183 A8 2.09570 -0.00257 0.00000 -0.00526 -0.00535 2.09035 A9 2.09572 -0.00234 0.00000 -0.00473 -0.00482 2.09090 A10 2.10219 -0.00245 0.00000 -0.00353 -0.00391 2.09829 A11 2.10491 -0.01971 0.00000 -0.03677 -0.03724 2.06768 A12 2.07601 0.02203 0.00000 0.03969 0.03914 2.11515 A13 2.08077 -0.00672 0.00000 -0.01183 -0.01201 2.06875 A14 2.12300 0.03867 0.00000 0.07018 0.06985 2.19285 A15 2.07861 -0.03226 0.00000 -0.05980 -0.05993 2.01868 A16 2.09850 0.00766 0.00000 0.01496 0.01480 2.11330 A17 2.09235 -0.00398 0.00000 -0.00783 -0.00783 2.08452 A18 2.09233 -0.00366 0.00000 -0.00706 -0.00707 2.08526 A19 2.09768 -0.00116 0.00000 -0.00342 -0.00353 2.09416 A20 2.09274 0.00082 0.00000 0.00229 0.00234 2.09508 A21 2.09276 0.00034 0.00000 0.00114 0.00119 2.09395 A22 2.00316 0.02390 0.00000 0.06130 0.06338 2.06654 A23 1.90223 0.00827 0.00000 0.03814 0.03804 1.94027 A24 1.85464 -0.00415 0.00000 -0.00673 -0.01183 1.84282 A25 2.53887 -0.01997 0.00000 -0.07128 -0.06477 2.47410 A26 1.81546 0.01133 0.00000 0.02726 0.01665 1.83211 A27 1.78847 0.02192 0.00000 0.05355 0.05323 1.84170 A28 1.93667 0.00482 0.00000 0.01262 0.01234 1.94901 A29 1.91767 -0.00874 0.00000 -0.01780 -0.01843 1.89924 D1 -2.51406 0.06403 0.00000 0.25269 0.25610 -2.25796 D2 -3.02901 -0.03707 0.00000 -0.13132 -0.13473 3.11944 D3 -0.42970 0.00311 0.00000 0.04981 0.04224 -0.38746 D4 1.64746 0.01927 0.00000 0.10843 0.10274 1.75019 D5 -0.00580 -0.00275 0.00000 -0.01306 -0.01268 -0.01848 D6 3.13948 -0.00725 0.00000 -0.03292 -0.03267 3.10680 D7 3.13457 0.00131 0.00000 0.00556 0.00575 3.14032 D8 -0.00334 -0.00320 0.00000 -0.01431 -0.01424 -0.01758 D9 -0.01846 0.00336 0.00000 0.01496 0.01508 -0.00339 D10 3.12565 0.00297 0.00000 0.01392 0.01372 3.13937 D11 3.12435 -0.00070 0.00000 -0.00365 -0.00336 3.12099 D12 -0.01472 -0.00109 0.00000 -0.00470 -0.00472 -0.01944 D13 0.04059 -0.00389 0.00000 -0.01660 -0.01714 0.02345 D14 -3.11355 -0.01629 0.00000 -0.07350 -0.07293 3.09671 D15 -3.10469 0.00062 0.00000 0.00326 0.00286 -3.10183 D16 0.02436 -0.01178 0.00000 -0.05364 -0.05293 -0.02857 D17 -0.05074 0.01011 0.00000 0.04458 0.04431 -0.00642 D18 3.04730 0.00084 0.00000 0.00390 0.00235 3.04965 D19 3.10320 0.02259 0.00000 0.10109 0.10220 -3.07779 D20 -0.08195 0.01333 0.00000 0.06041 0.06023 -0.02172 D21 -1.69022 0.00402 0.00000 0.02014 0.02003 -1.67019 D22 0.35587 0.00797 0.00000 0.03430 0.03471 0.39058 D23 1.43901 -0.00836 0.00000 -0.03621 -0.03663 1.40238 D24 -2.79809 -0.00441 0.00000 -0.02206 -0.02195 -2.82004 D25 0.02634 -0.00926 0.00000 -0.04226 -0.04186 -0.01552 D26 -3.11897 -0.00493 0.00000 -0.02313 -0.02260 -3.14157 D27 -3.07282 -0.00201 0.00000 -0.00587 -0.00720 -3.08002 D28 0.06506 0.00233 0.00000 0.01326 0.01205 0.07711 D29 0.76384 0.03246 0.00000 0.15123 0.15314 0.91699 D30 -1.33975 0.01039 0.00000 0.07051 0.07080 -1.26895 D31 2.31938 0.04664 0.00000 0.21948 0.21783 2.53721 D32 -2.42125 0.02383 0.00000 0.11175 0.11329 -2.30796 D33 1.75834 0.00175 0.00000 0.03103 0.03095 1.78930 D34 -0.86571 0.03800 0.00000 0.18000 0.17798 -0.68774 D35 0.00795 0.00268 0.00000 0.01299 0.01263 0.02059 D36 -3.13616 0.00307 0.00000 0.01403 0.01399 -3.12217 D37 -3.12992 -0.00165 0.00000 -0.00614 -0.00663 -3.13655 D38 0.00915 -0.00126 0.00000 -0.00509 -0.00527 0.00388 Item Value Threshold Converged? Maximum Force 0.077724 0.000450 NO RMS Force 0.020890 0.000300 NO Maximum Displacement 0.790724 0.001800 NO RMS Displacement 0.220765 0.001200 NO Predicted change in Energy=-8.857658D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.288543 -0.000742 -0.813705 2 8 0 1.713264 1.450710 -0.197269 3 8 0 3.639599 -0.236987 -0.290357 4 6 0 -3.016690 -0.950017 -0.197563 5 6 0 -1.790583 -1.531768 0.137131 6 6 0 -0.653382 -0.734599 0.319075 7 6 0 -0.741994 0.671776 0.193278 8 6 0 -1.983939 1.238536 -0.122786 9 6 0 -3.112149 0.437092 -0.329503 10 1 0 -3.887866 -1.568075 -0.337458 11 1 0 -1.723484 -2.598518 0.270623 12 1 0 -2.067969 2.308059 -0.222134 13 1 0 -4.054084 0.890490 -0.589271 14 6 0 0.387577 1.665533 0.475765 15 6 0 0.632754 -1.401742 0.736892 16 1 0 0.494801 1.685711 1.554226 17 1 0 0.823440 2.679092 0.111781 18 1 0 0.673135 -1.304178 1.804223 19 1 0 0.638527 -2.455864 0.481443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.678586 0.000000 3 O 1.468011 2.562763 0.000000 4 C 5.424597 5.304334 6.695013 0.000000 5 C 4.459529 4.613453 5.598757 1.397782 0.000000 6 C 3.236767 3.262392 4.364483 2.428692 1.400646 7 C 3.263502 2.605294 4.500901 2.820853 2.440963 8 C 4.501919 3.704035 5.816307 2.421143 2.789181 9 C 5.440002 4.932496 6.785426 1.396636 2.416753 10 H 6.389943 6.364384 7.644393 1.077272 2.150616 11 H 4.901078 5.331642 5.886780 2.146890 1.077161 12 H 4.965855 3.877292 6.249660 3.393483 3.866560 13 H 6.408868 5.807738 7.781601 2.148741 3.393882 14 C 2.837760 1.502189 3.844759 4.345516 3.883528 15 C 2.666231 3.190085 3.384230 3.794167 2.499836 16 H 3.415953 2.146535 4.121773 4.727197 4.193246 17 H 3.191326 1.547974 4.073817 5.292705 4.956319 18 H 3.340964 3.560513 3.784980 4.212765 2.983438 19 H 3.229178 4.108167 3.811237 4.011139 2.621655 6 7 8 9 10 6 C 0.000000 7 C 1.414768 0.000000 8 C 2.420513 1.401264 0.000000 9 C 2.799830 2.438445 1.399251 0.000000 10 H 3.404057 3.898093 3.398248 2.149999 0.000000 11 H 2.149804 3.415279 3.865953 3.391676 2.473080 12 H 3.398783 2.146672 1.077409 2.145310 4.283659 13 H 3.876955 3.410303 2.150406 1.077168 2.477010 14 C 2.620836 1.530778 2.482876 3.795472 5.421897 15 C 1.507911 2.546552 3.815389 4.306136 4.649505 16 H 2.949885 2.099977 3.025968 4.256474 5.776968 17 H 3.725219 2.546869 3.164111 4.550841 6.358982 18 H 2.071167 2.915841 4.151964 4.681152 5.045708 19 H 2.158274 3.430891 4.570669 4.805663 4.684762 11 12 13 14 15 11 H 0.000000 12 H 4.943275 0.000000 13 H 4.283023 2.467578 0.000000 14 C 4.762435 2.632415 4.632855 0.000000 15 C 2.683567 4.687884 5.383260 3.088119 0.000000 16 H 4.992298 3.179711 5.091101 1.083966 3.196785 17 H 5.862185 2.934180 5.242214 1.161793 4.132836 18 H 3.125864 4.966693 5.735154 3.265813 1.072542 19 H 2.375687 5.524048 5.862176 4.129035 1.084648 16 17 18 19 16 H 0.000000 17 H 1.781982 0.000000 18 H 3.005618 4.330519 0.000000 19 H 4.280674 5.151565 1.754231 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 16 0 2.217120 -0.205528 -0.623678 2 8 0 1.725367 1.250499 0.051463 3 8 0 3.511936 -0.584342 -0.044877 4 6 0 -3.174151 -0.741301 -0.352780 5 6 0 -2.020423 -1.442315 0.009552 6 6 0 -0.835393 -0.755245 0.301866 7 6 0 -0.803165 0.658550 0.260455 8 6 0 -1.974946 1.344889 -0.085102 9 6 0 -3.149927 0.654261 -0.401893 10 1 0 -4.082531 -1.274947 -0.577688 11 1 0 -2.047205 -2.516908 0.078900 12 1 0 -1.966783 2.421663 -0.121152 13 1 0 -4.035583 1.199401 -0.682476 14 6 0 0.384203 1.535940 0.664957 15 6 0 0.366348 -1.551093 0.744857 16 1 0 0.429536 1.483985 1.746728 17 1 0 0.920643 2.528950 0.389407 18 1 0 0.352040 -1.519816 1.816847 19 1 0 0.302272 -2.585250 0.424116 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1982276 0.6039974 0.5094869 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 331.5734700929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998840 -0.042167 0.014856 0.017874 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) = 0.732105584331E-01 A.U. after 19 cycles NFock= 18 Conv=0.83D-08 -V/T= 1.0022 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 16 -0.021732568 -0.019862590 0.061087313 2 8 0.005617942 -0.049848218 -0.006209443 3 8 -0.021782973 -0.000451088 -0.009338561 4 6 0.006325750 0.000799053 0.002359969 5 6 -0.006837021 0.005384709 -0.005404613 6 6 0.041806036 0.001950813 0.006716944 7 6 0.012859340 0.027535070 -0.007585067 8 6 -0.001493649 -0.004437471 -0.003757095 9 6 0.005294072 0.001498273 0.001210586 10 1 -0.004755564 -0.003586653 -0.001008720 11 1 0.000648896 -0.006016049 -0.000083904 12 1 -0.001186908 0.006528470 -0.000535496 13 1 -0.004874280 0.002689778 -0.000988483 14 6 0.029902635 -0.023781955 -0.013715044 15 6 -0.028114148 0.028475409 -0.034632710 16 1 0.009242286 -0.004015260 0.011165536 17 1 -0.059546032 0.023471318 0.004233128 18 1 0.024012705 0.007951385 0.002757969 19 1 0.014613481 0.005715006 -0.006272311 ------------------------------------------------------------------- Cartesian Forces: Max 0.061087313 RMS 0.019003115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.154301312 RMS 0.037962307 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 7.44D-02 DEPred=-8.86D-02 R=-8.40D-01 Trust test=-8.40D-01 RLast= 5.79D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.81890. Iteration 1 RMS(Cart)= 0.16981301 RMS(Int)= 0.01232852 Iteration 2 RMS(Cart)= 0.01788486 RMS(Int)= 0.00048615 Iteration 3 RMS(Cart)= 0.00033345 RMS(Int)= 0.00036680 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00036680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17207 -0.01635 -0.02481 0.00000 -0.02481 3.14726 R2 2.77414 -0.02330 0.00246 0.00000 0.00246 2.77660 R3 2.83873 -0.15430 -0.07780 0.00000 -0.07758 2.76115 R4 2.92525 0.09746 -0.03663 0.00000 -0.03699 2.88826 R5 2.64142 0.00916 0.00430 0.00000 0.00429 2.64572 R6 2.63926 0.01724 0.00796 0.00000 0.00797 2.64723 R7 2.03575 0.00603 -0.01125 0.00000 -0.01125 2.02450 R8 2.64684 0.00097 -0.00074 0.00000 -0.00075 2.64609 R9 2.03554 0.00599 -0.01110 0.00000 -0.01110 2.02444 R10 2.67352 -0.05778 -0.00317 0.00000 -0.00318 2.67035 R11 2.84954 -0.02025 0.03064 0.00000 0.03064 2.88018 R12 2.64801 -0.00623 0.00149 0.00000 0.00150 2.64950 R13 2.89275 -0.08266 0.04861 0.00000 0.04861 2.94136 R14 2.64420 0.00235 0.00516 0.00000 0.00517 2.64937 R15 2.03601 0.00662 -0.01146 0.00000 -0.01146 2.02455 R16 2.03555 0.00563 -0.01108 0.00000 -0.01108 2.02447 R17 2.04840 0.01195 -0.02161 0.00000 -0.02161 2.02679 R18 2.19547 0.00981 0.06546 0.00000 0.06565 2.26112 R19 2.02681 0.00437 -0.03684 0.00000 -0.03684 1.98997 R20 2.04969 -0.00400 -0.02267 0.00000 -0.02267 2.02702 A1 1.90038 0.01142 0.01473 0.00000 0.01473 1.91511 A2 2.20265 -0.05022 -0.14328 0.00000 -0.14366 2.05898 A3 2.84551 -0.02961 -0.03217 0.00000 -0.03034 2.81518 A4 2.08970 0.00484 0.00386 0.00000 0.00388 2.09358 A5 2.09633 -0.00254 -0.00159 0.00000 -0.00159 2.09474 A6 2.09702 -0.00222 -0.00216 0.00000 -0.00216 2.09486 A7 2.10183 -0.01517 -0.00824 0.00000 -0.00824 2.09358 A8 2.09035 0.00786 0.00438 0.00000 0.00440 2.09474 A9 2.09090 0.00741 0.00395 0.00000 0.00396 2.09486 A10 2.09829 0.00083 0.00320 0.00000 0.00326 2.10154 A11 2.06768 0.07279 0.03049 0.00000 0.03056 2.09824 A12 2.11515 -0.07236 -0.03205 0.00000 -0.03197 2.08317 A13 2.06875 0.03780 0.00984 0.00000 0.00986 2.07862 A14 2.19285 -0.12950 -0.05720 0.00000 -0.05715 2.13570 A15 2.01868 0.09233 0.04907 0.00000 0.04910 2.06778 A16 2.11330 -0.02616 -0.01212 0.00000 -0.01210 2.10120 A17 2.08452 0.01372 0.00641 0.00000 0.00641 2.09094 A18 2.08526 0.01253 0.00579 0.00000 0.00579 2.09105 A19 2.09416 -0.00210 0.00289 0.00000 0.00290 2.09706 A20 2.09508 0.00138 -0.00191 0.00000 -0.00192 2.09316 A21 2.09395 0.00072 -0.00097 0.00000 -0.00098 2.09296 A22 2.06654 -0.10371 -0.05190 0.00000 -0.05224 2.01430 A23 1.94027 -0.00807 -0.03115 0.00000 -0.03116 1.90911 A24 1.84282 0.03763 0.00969 0.00000 0.01043 1.85325 A25 2.47410 -0.03396 0.05304 0.00000 0.05207 2.52616 A26 1.83211 0.00494 -0.01364 0.00000 -0.01204 1.82007 A27 1.84170 0.03441 -0.04359 0.00000 -0.04355 1.79815 A28 1.94901 0.02097 -0.01011 0.00000 -0.01007 1.93894 A29 1.89924 -0.00085 0.01509 0.00000 0.01519 1.91443 D1 -2.25796 -0.04774 -0.20972 0.00000 -0.21042 -2.46838 D2 3.11944 0.05133 0.11033 0.00000 0.11104 -3.05271 D3 -0.38746 -0.00030 -0.03459 0.00000 -0.03338 -0.42083 D4 1.75019 -0.03839 -0.08413 0.00000 -0.08325 1.66694 D5 -0.01848 0.00397 0.01039 0.00000 0.01033 -0.00815 D6 3.10680 0.01076 0.02676 0.00000 0.02672 3.13352 D7 3.14032 -0.00195 -0.00471 0.00000 -0.00474 3.13558 D8 -0.01758 0.00484 0.01166 0.00000 0.01165 -0.00593 D9 -0.00339 -0.00488 -0.01235 0.00000 -0.01236 -0.01575 D10 3.13937 -0.00360 -0.01123 0.00000 -0.01121 3.12817 D11 3.12099 0.00105 0.00275 0.00000 0.00271 3.12370 D12 -0.01944 0.00233 0.00387 0.00000 0.00387 -0.01557 D13 0.02345 0.00494 0.01403 0.00000 0.01411 0.03756 D14 3.09671 0.02282 0.05972 0.00000 0.05964 -3.12684 D15 -3.10183 -0.00186 -0.00234 0.00000 -0.00228 -3.10411 D16 -0.02857 0.01602 0.04334 0.00000 0.04324 0.01467 D17 -0.00642 -0.01272 -0.03629 0.00000 -0.03625 -0.04267 D18 3.04965 0.00156 -0.00192 0.00000 -0.00169 3.04796 D19 -3.07779 -0.03695 -0.08369 0.00000 -0.08386 3.12154 D20 -0.02172 -0.02267 -0.04932 0.00000 -0.04929 -0.07101 D21 -1.67019 -0.02873 -0.01640 0.00000 -0.01639 -1.68658 D22 0.39058 0.00188 -0.02843 0.00000 -0.02849 0.36209 D23 1.40238 -0.00761 0.03000 0.00000 0.03006 1.43244 D24 -2.82004 0.02301 0.01798 0.00000 0.01796 -2.80208 D25 -0.01552 0.01181 0.03428 0.00000 0.03422 0.01870 D26 -3.14157 0.00441 0.01851 0.00000 0.01843 -3.12314 D27 -3.08002 0.00954 0.00590 0.00000 0.00610 -3.07393 D28 0.07711 0.00214 -0.00987 0.00000 -0.00969 0.06742 D29 0.91699 -0.06769 -0.12541 0.00000 -0.12572 0.79127 D30 -1.26895 -0.01409 -0.05798 0.00000 -0.05799 -1.32694 D31 2.53721 -0.04753 -0.17838 0.00000 -0.17815 2.35906 D32 -2.30796 -0.05576 -0.09278 0.00000 -0.09302 -2.40098 D33 1.78930 -0.00216 -0.02535 0.00000 -0.02530 1.76400 D34 -0.68774 -0.03560 -0.14575 0.00000 -0.14545 -0.83319 D35 0.02059 -0.00339 -0.01034 0.00000 -0.01029 0.01029 D36 -3.12217 -0.00467 -0.01146 0.00000 -0.01145 -3.13362 D37 -3.13655 0.00402 0.00543 0.00000 0.00550 -3.13105 D38 0.00388 0.00274 0.00432 0.00000 0.00434 0.00822 Item Value Threshold Converged? Maximum Force 0.154301 0.000450 NO RMS Force 0.037962 0.000300 NO Maximum Displacement 0.646376 0.001800 NO RMS Displacement 0.180134 0.001200 NO Predicted change in Energy=-5.600311D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.955367 -0.233523 -0.486186 2 8 0 1.679567 1.366893 -0.116919 3 8 0 3.350978 -0.579034 -0.183241 4 6 0 -2.980466 -0.972834 -0.186591 5 6 0 -1.725676 -1.513134 0.119556 6 6 0 -0.621566 -0.667699 0.283515 7 6 0 -0.773288 0.733883 0.186750 8 6 0 -2.033179 1.263242 -0.126639 9 6 0 -3.131658 0.413548 -0.318797 10 1 0 -3.824783 -1.619100 -0.317704 11 1 0 -1.610385 -2.572645 0.228208 12 1 0 -2.157199 2.323320 -0.219577 13 1 0 -4.089314 0.825699 -0.565209 14 6 0 0.394022 1.720624 0.480719 15 6 0 0.751096 -1.250744 0.597875 16 1 0 0.494975 1.754788 1.547943 17 1 0 0.964679 2.700476 0.098715 18 1 0 0.811149 -1.164890 1.645698 19 1 0 0.805179 -2.284359 0.316275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.665460 0.000000 3 O 1.469314 2.566057 0.000000 4 C 4.999879 5.214891 6.343680 0.000000 5 C 3.943907 4.466112 5.170749 1.400053 0.000000 6 C 2.724249 3.097600 4.000854 2.424566 1.400251 7 C 2.972251 2.551355 4.343986 2.814943 2.441442 8 C 4.275287 3.714205 5.690899 2.429194 2.804181 9 C 5.130745 4.908921 6.559585 1.400854 2.425085 10 H 5.946288 6.265328 7.251990 1.071317 2.146782 11 H 4.323938 5.144206 5.362732 2.146760 1.071290 12 H 4.849920 3.955510 6.226154 3.397571 3.875513 13 H 6.137293 5.811527 7.581366 2.146535 3.394970 14 C 2.681677 1.461137 3.804321 4.368889 3.883394 15 C 1.913164 2.867929 2.796555 3.823242 2.536146 16 H 3.197468 2.079780 4.074368 4.746285 4.201296 17 H 3.151496 1.528400 4.065601 5.398035 4.999295 18 H 2.592606 3.204823 3.184175 4.215509 2.980917 19 H 2.484513 3.779399 3.104632 4.037832 2.653058 6 7 8 9 10 6 C 0.000000 7 C 1.413086 0.000000 8 C 2.426810 1.402055 0.000000 9 C 2.798649 2.433126 1.401985 0.000000 10 H 3.395177 3.886209 3.399153 2.147575 0.000000 11 H 2.147008 3.411096 3.875397 3.395708 2.472008 12 H 3.399627 2.146304 1.071347 2.146309 4.281721 13 H 3.869863 3.401456 2.147436 1.071304 2.471493 14 C 2.602766 1.556499 2.543499 3.844229 5.439627 15 C 1.524128 2.536043 3.820633 4.322723 4.681094 16 H 2.951928 2.122164 3.072035 4.293729 5.789997 17 H 3.727590 2.625980 3.332203 4.710025 6.463056 18 H 2.038483 2.871290 4.138502 4.679362 5.055009 19 H 2.156448 3.408537 4.564858 4.814635 4.720280 11 12 13 14 15 11 H 0.000000 12 H 4.946715 0.000000 13 H 4.280577 2.468886 0.000000 14 C 4.744847 2.713372 4.689900 0.000000 15 C 2.731423 4.679780 5.393881 2.995038 0.000000 16 H 4.990082 3.237496 5.132672 1.072532 3.162507 17 H 5.869713 3.160645 5.431246 1.196531 3.988348 18 H 3.139248 4.945498 5.732808 3.139643 1.053048 19 H 2.434300 5.503956 5.865624 4.029390 1.072653 16 17 18 19 16 H 0.000000 17 H 1.793101 0.000000 18 H 2.938374 4.166267 0.000000 19 H 4.234140 4.992130 1.737990 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 16 0 1.929982 -0.280256 -0.453105 2 8 0 1.683608 1.322525 -0.073436 3 8 0 3.314609 -0.657459 -0.137815 4 6 0 -3.023255 -0.918195 -0.213795 5 6 0 -1.783516 -1.487207 0.101517 6 6 0 -0.663866 -0.666510 0.284658 7 6 0 -0.785169 0.738693 0.198027 8 6 0 -2.030155 1.296933 -0.124675 9 6 0 -3.143952 0.472090 -0.335986 10 1 0 -3.879386 -1.545498 -0.359574 11 1 0 -1.691615 -2.549759 0.202512 12 1 0 -2.130946 2.360106 -0.210049 13 1 0 -4.089983 0.906258 -0.589395 14 6 0 0.399172 1.698270 0.513045 15 6 0 0.692727 -1.280799 0.609114 16 1 0 0.488940 1.721579 1.581559 17 1 0 0.994401 2.669016 0.145564 18 1 0 0.742904 -1.204795 1.658216 19 1 0 0.728319 -2.312984 0.319442 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3012659 0.6811271 0.5533097 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9801456430 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: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.006019 0.002508 0.002607 Ang= -0.80 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999148 0.036295 -0.012388 -0.015220 Ang= 4.73 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) = -0.786159121503E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-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 16 0.006790570 -0.033489287 -0.007185164 2 8 0.001229164 -0.042540217 0.008736487 3 8 -0.012376990 0.001462029 0.006510997 4 6 0.008067009 0.007334977 0.001727336 5 6 -0.001908075 0.010565236 -0.002670012 6 6 0.022623794 0.004414017 -0.000667039 7 6 0.018715457 0.033261206 -0.007162308 8 6 0.003096737 -0.009822171 0.001191139 9 6 0.009784132 -0.003675749 0.002793806 10 1 -0.007115403 -0.005619031 -0.001197489 11 1 0.001002001 -0.008954791 0.000426467 12 1 -0.001065999 0.009273033 -0.000896078 13 1 -0.007911275 0.003686183 -0.001956807 14 6 0.020384733 -0.017081272 -0.013690281 15 6 -0.023895302 0.038000761 -0.028284095 16 1 0.001647089 -0.000358715 0.017501766 17 1 -0.063621922 0.024605075 0.003900496 18 1 0.017344325 0.000165771 0.024127197 19 1 0.007209955 -0.011227057 -0.003206417 ------------------------------------------------------------------- Cartesian Forces: Max 0.063621922 RMS 0.016704051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076663788 RMS 0.021786937 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00311 0.00399 0.01293 0.01551 0.01780 Eigenvalues --- 0.01958 0.02057 0.02060 0.02061 0.02073 Eigenvalues --- 0.02077 0.02084 0.02651 0.03903 0.05671 Eigenvalues --- 0.05917 0.09615 0.13778 0.14512 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16176 Eigenvalues --- 0.19033 0.20426 0.21999 0.22625 0.24473 Eigenvalues --- 0.24982 0.24988 0.25856 0.29306 0.31327 Eigenvalues --- 0.36504 0.37228 0.37229 0.37229 0.37230 Eigenvalues --- 0.37231 0.39349 0.40376 0.40703 0.41360 Eigenvalues --- 0.44259 0.45253 0.45384 0.45504 0.87605 Eigenvalues --- 4.41887 RFO step: Lambda=-8.17003906D-02 EMin= 3.11097243D-03 Quartic linear search produced a step of -0.18337. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.257 Iteration 1 RMS(Cart)= 0.04042764 RMS(Int)= 0.00105613 Iteration 2 RMS(Cart)= 0.00084711 RMS(Int)= 0.00020093 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00020093 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14726 0.03000 -0.00101 0.02173 0.02073 3.16799 R2 2.77660 -0.01076 0.00010 -0.00310 -0.00300 2.77361 R3 2.76115 -0.05130 -0.00320 0.01737 0.01388 2.77503 R4 2.88826 0.07597 -0.00142 0.08120 0.07977 2.96803 R5 2.64572 0.00484 0.00017 -0.00019 -0.00002 2.64569 R6 2.64723 0.00658 0.00032 -0.00111 -0.00079 2.64644 R7 2.02450 0.00914 -0.00046 0.00850 0.00804 2.03254 R8 2.64609 -0.00331 -0.00003 -0.00092 -0.00095 2.64514 R9 2.02444 0.00901 -0.00045 0.00838 0.00793 2.03237 R10 2.67035 -0.03904 -0.00013 -0.01191 -0.01203 2.65831 R11 2.88018 -0.01123 0.00124 -0.01850 -0.01726 2.86292 R12 2.64950 -0.00908 0.00006 -0.00382 -0.00376 2.64574 R13 2.94136 -0.07421 0.00197 -0.05748 -0.05551 2.88584 R14 2.64937 -0.00019 0.00021 -0.00221 -0.00200 2.64736 R15 2.02455 0.00938 -0.00046 0.00868 0.00821 2.03277 R16 2.02447 0.00894 -0.00045 0.00835 0.00790 2.03237 R17 2.02679 0.01756 -0.00088 0.01632 0.01545 2.04224 R18 2.26112 -0.03251 0.00262 -0.04605 -0.04305 2.21807 R19 1.98997 0.02501 -0.00149 0.02554 0.02405 2.01402 R20 2.02702 0.01202 -0.00092 0.01471 0.01380 2.04082 A1 1.91511 -0.00374 0.00060 -0.00825 -0.00765 1.90745 A2 2.05898 -0.00174 -0.00574 0.05591 0.05114 2.11012 A3 2.81518 -0.02843 -0.00164 -0.00131 -0.00282 2.81236 A4 2.09358 0.00220 0.00015 0.00093 0.00107 2.09465 A5 2.09474 -0.00122 -0.00007 -0.00066 -0.00073 2.09402 A6 2.09486 -0.00097 -0.00009 -0.00026 -0.00035 2.09451 A7 2.09358 -0.00945 -0.00033 -0.00172 -0.00205 2.09153 A8 2.09474 0.00466 0.00018 0.00072 0.00090 2.09564 A9 2.09486 0.00480 0.00016 0.00100 0.00116 2.09601 A10 2.10154 0.00095 0.00012 -0.00162 -0.00149 2.10005 A11 2.09824 0.04079 0.00122 0.00864 0.00987 2.10811 A12 2.08317 -0.04161 -0.00131 -0.00702 -0.00833 2.07485 A13 2.07862 0.02312 0.00039 0.00692 0.00732 2.08594 A14 2.13570 -0.07666 -0.00233 -0.01434 -0.01667 2.11903 A15 2.06778 0.05367 0.00199 0.00732 0.00930 2.07708 A16 2.10120 -0.01543 -0.00050 -0.00359 -0.00408 2.09712 A17 2.09094 0.00771 0.00026 0.00167 0.00193 2.09286 A18 2.09105 0.00771 0.00023 0.00192 0.00215 2.09320 A19 2.09706 -0.00150 0.00011 -0.00083 -0.00072 2.09634 A20 2.09316 0.00102 -0.00008 0.00079 0.00072 2.09388 A21 2.09296 0.00049 -0.00004 0.00004 0.00000 2.09296 A22 2.01430 -0.05556 -0.00204 -0.01413 -0.01581 1.99849 A23 1.90911 -0.00023 -0.00126 -0.00053 -0.00183 1.90728 A24 1.85325 0.01762 0.00026 0.00469 0.00470 1.85795 A25 2.52616 -0.03347 0.00233 -0.04100 -0.03933 2.48683 A26 1.82007 0.01355 -0.00085 0.02053 0.01986 1.83993 A27 1.79815 0.02738 -0.00178 0.03852 0.03653 1.83468 A28 1.93894 0.01007 -0.00042 0.01257 0.01196 1.95090 A29 1.91443 -0.00640 0.00059 -0.00707 -0.00692 1.90751 D1 -2.46838 0.01364 -0.00838 0.08199 0.07303 -2.39535 D2 -3.05271 0.00976 0.00435 -0.01661 -0.01167 -3.06438 D3 -0.42083 0.00780 -0.00163 0.01351 0.01236 -0.40847 D4 1.66694 -0.00702 -0.00357 0.00967 0.00655 1.67349 D5 -0.00815 0.00146 0.00043 0.00047 0.00090 -0.00725 D6 3.13352 0.00357 0.00109 -0.00032 0.00078 3.13430 D7 3.13558 -0.00045 -0.00019 0.00062 0.00043 3.13601 D8 -0.00593 0.00166 0.00047 -0.00017 0.00031 -0.00562 D9 -0.01575 -0.00137 -0.00050 0.00077 0.00027 -0.01548 D10 3.12817 -0.00106 -0.00046 0.00037 -0.00009 3.12808 D11 3.12370 0.00055 0.00012 0.00062 0.00074 3.12444 D12 -0.01557 0.00085 0.00016 0.00022 0.00038 -0.01519 D13 0.03756 0.00107 0.00055 -0.00228 -0.00172 0.03585 D14 -3.12684 0.00753 0.00244 -0.00188 0.00057 -3.12627 D15 -3.10411 -0.00104 -0.00011 -0.00149 -0.00160 -3.10571 D16 0.01467 0.00542 0.00178 -0.00109 0.00069 0.01536 D17 -0.04267 -0.00417 -0.00148 0.00264 0.00116 -0.04151 D18 3.04796 0.00037 -0.00012 0.00039 0.00028 3.04824 D19 3.12154 -0.01164 -0.00336 0.00204 -0.00132 3.12022 D20 -0.07101 -0.00710 -0.00201 -0.00021 -0.00220 -0.07321 D21 -1.68658 -0.01093 -0.00067 -0.01242 -0.01328 -1.69985 D22 0.36209 0.00141 -0.00114 0.00647 0.00551 0.36760 D23 1.43244 -0.00400 0.00120 -0.01196 -0.01094 1.42150 D24 -2.80208 0.00835 0.00073 0.00693 0.00785 -2.79423 D25 0.01870 0.00390 0.00140 -0.00143 -0.00003 0.01867 D26 -3.12314 0.00151 0.00076 -0.00128 -0.00052 -3.12366 D27 -3.07393 0.00334 0.00020 0.00137 0.00159 -3.07233 D28 0.06742 0.00095 -0.00043 0.00152 0.00110 0.06852 D29 0.79127 -0.02768 -0.00503 -0.01876 -0.02369 0.76757 D30 -1.32694 -0.00533 -0.00235 -0.01264 -0.01491 -1.34185 D31 2.35906 -0.01070 -0.00728 0.02176 0.01430 2.37337 D32 -2.40098 -0.02399 -0.00372 -0.02101 -0.02462 -2.42560 D33 1.76400 -0.00164 -0.00104 -0.01488 -0.01584 1.74816 D34 -0.83319 -0.00700 -0.00596 0.01952 0.01338 -0.81981 D35 0.01029 -0.00109 -0.00043 -0.00020 -0.00062 0.00967 D36 -3.13362 -0.00139 -0.00047 0.00020 -0.00026 -3.13388 D37 -3.13105 0.00130 0.00021 -0.00035 -0.00014 -3.13118 D38 0.00822 0.00100 0.00017 0.00005 0.00022 0.00845 Item Value Threshold Converged? Maximum Force 0.076664 0.000450 NO RMS Force 0.021787 0.000300 NO Maximum Displacement 0.160142 0.001800 NO RMS Displacement 0.040311 0.001200 NO Predicted change in Energy=-2.056506D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.968698 -0.291715 -0.510041 2 8 0 1.659222 1.307732 -0.114568 3 8 0 3.334485 -0.637383 -0.098497 4 6 0 -2.973122 -0.964282 -0.185234 5 6 0 -1.714136 -1.499945 0.111638 6 6 0 -0.615687 -0.647865 0.274940 7 6 0 -0.778838 0.746456 0.184892 8 6 0 -2.039067 1.275249 -0.119065 9 6 0 -3.133252 0.421402 -0.309572 10 1 0 -3.817695 -1.617262 -0.316270 11 1 0 -1.591496 -2.563504 0.213959 12 1 0 -2.167427 2.339727 -0.205815 13 1 0 -4.098064 0.831319 -0.549925 14 6 0 0.374852 1.703319 0.477327 15 6 0 0.760157 -1.205582 0.576957 16 1 0 0.474640 1.742848 1.552689 17 1 0 0.905005 2.671756 0.078879 18 1 0 0.866784 -1.125080 1.634322 19 1 0 0.844441 -2.242678 0.287774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.676427 0.000000 3 O 1.467729 2.567146 0.000000 4 C 4.997943 5.160005 6.316668 0.000000 5 C 3.925502 4.394743 5.126084 1.400041 0.000000 6 C 2.724350 3.025110 3.967798 2.422680 1.399749 7 C 3.018225 2.519691 4.349108 2.806867 2.434433 8 C 4.320928 3.698434 5.703827 2.427413 2.803659 9 C 5.155446 4.877645 6.557225 1.400437 2.425466 10 H 5.939442 6.212319 7.222276 1.075573 2.149845 11 H 4.284879 5.065725 5.298383 2.150757 1.075485 12 H 4.911677 3.964414 6.256655 3.400889 3.879347 13 H 6.169960 5.793346 7.589707 2.150041 3.399349 14 C 2.737774 1.468481 3.817052 4.331744 3.841679 15 C 1.864749 2.757403 2.721443 3.817923 2.534817 16 H 3.259834 2.091006 4.070704 4.715506 4.169302 17 H 3.203192 1.570614 4.109044 5.322631 4.925857 18 H 2.550884 3.099218 3.054515 4.252237 3.019973 19 H 2.388873 3.664854 2.987724 4.053618 2.670017 6 7 8 9 10 6 C 0.000000 7 C 1.406719 0.000000 8 C 2.424792 1.400067 0.000000 9 C 2.796985 2.427637 1.400924 0.000000 10 H 3.397370 3.882394 3.401328 2.150503 0.000000 11 H 2.150720 3.408386 3.879078 3.400112 2.476384 12 H 3.400696 2.149266 1.075693 2.150245 4.288747 13 H 3.872382 3.400650 2.149927 1.075483 2.475632 14 C 2.559334 1.527123 2.523079 3.816976 5.406802 15 C 1.514994 2.516480 3.804552 4.311803 4.682314 16 H 2.921809 2.105914 3.054854 4.269792 5.762595 17 H 3.656615 2.559951 3.264502 4.639235 6.391848 18 H 2.067214 2.882979 4.156912 4.708569 5.098177 19 H 2.162305 3.403019 4.566830 4.824540 4.742524 11 12 13 14 15 11 H 0.000000 12 H 4.954754 0.000000 13 H 4.288499 2.474079 0.000000 14 C 4.705493 2.708298 4.671467 0.000000 15 C 2.739707 4.663978 5.387127 2.935999 0.000000 16 H 4.960423 3.229415 5.114831 1.080705 3.118784 17 H 5.801614 3.103406 5.367803 1.173753 3.911881 18 H 3.182710 4.959580 5.766121 3.095235 1.065772 19 H 2.458083 5.505762 5.880438 3.978358 1.079953 16 17 18 19 16 H 0.000000 17 H 1.794491 0.000000 18 H 2.895765 4.103271 0.000000 19 H 4.197759 4.919244 1.750062 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 16 0 1.948515 -0.285803 -0.482159 2 8 0 1.633914 1.313143 -0.088705 3 8 0 3.311413 -0.629896 -0.059861 4 6 0 -2.994893 -0.964598 -0.196869 5 6 0 -1.737643 -1.498786 0.109856 6 6 0 -0.641588 -0.645391 0.282135 7 6 0 -0.805751 0.748752 0.191189 8 6 0 -2.064179 1.276070 -0.122633 9 6 0 -3.155751 0.420923 -0.322083 10 1 0 -3.837584 -1.618588 -0.334807 11 1 0 -1.614499 -2.562222 0.212847 12 1 0 -2.193168 2.340414 -0.210099 13 1 0 -4.119130 0.829712 -0.569987 14 6 0 0.344384 1.706960 0.493066 15 6 0 0.732502 -1.201489 0.594930 16 1 0 0.435565 1.746297 1.569199 17 1 0 0.876486 2.676173 0.099124 18 1 0 0.830614 -1.121167 1.653133 19 1 0 0.820374 -2.238394 0.306130 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3354261 0.6830098 0.5563668 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 338.8846908598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.006458 -0.000096 -0.007409 Ang= 1.13 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) = -0.264023159006E-01 A.U. after 17 cycles NFock= 16 Conv=0.81D-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 16 0.005804463 -0.014152741 0.000056575 2 8 0.001270399 -0.034990036 0.005466435 3 8 -0.008285962 0.001425311 0.003073330 4 6 0.006565690 0.005128361 0.001475191 5 6 -0.002660286 0.007388530 -0.002520182 6 6 0.019499734 -0.000739964 0.000432636 7 6 0.011471553 0.030335493 -0.008474065 8 6 -0.000427640 -0.007229504 0.000108763 9 6 0.007262865 -0.002455339 0.002010948 10 1 -0.005354688 -0.004306334 -0.000893825 11 1 0.000735549 -0.006698353 0.000238631 12 1 -0.000900892 0.006984976 -0.000670475 13 1 -0.006058493 0.002728266 -0.001394606 14 6 0.032524022 -0.015585114 -0.011336241 15 6 -0.022019801 0.020949037 -0.022866219 16 1 0.002804546 0.000245096 0.014277133 17 1 -0.058254783 0.022905880 0.002717783 18 1 0.013949711 0.000477347 0.017573644 19 1 0.002074016 -0.012410913 0.000724544 ------------------------------------------------------------------- Cartesian Forces: Max 0.058254783 RMS 0.014014303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051919174 RMS 0.012313294 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 4 DE= -1.85D-02 DEPred=-2.06D-02 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 2.5227D-01 5.0911D-01 Trust test= 9.02D-01 RLast= 1.70D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00330 0.00391 0.01297 0.01588 0.01833 Eigenvalues --- 0.02042 0.02057 0.02060 0.02062 0.02073 Eigenvalues --- 0.02078 0.02084 0.02235 0.04117 0.05537 Eigenvalues --- 0.06122 0.09709 0.13280 0.15403 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16110 0.16354 Eigenvalues --- 0.18327 0.21999 0.22605 0.24306 0.24768 Eigenvalues --- 0.24985 0.25728 0.26927 0.29434 0.35937 Eigenvalues --- 0.36956 0.37229 0.37229 0.37230 0.37231 Eigenvalues --- 0.37379 0.39459 0.40669 0.41358 0.44101 Eigenvalues --- 0.45222 0.45365 0.45498 0.75332 0.87523 Eigenvalues --- 3.69498 RFO step: Lambda=-5.40296898D-02 EMin= 3.30094550D-03 Quartic linear search produced a step of 1.58523. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.12960078 RMS(Int)= 0.01095030 Iteration 2 RMS(Cart)= 0.01032352 RMS(Int)= 0.00281614 Iteration 3 RMS(Cart)= 0.00037421 RMS(Int)= 0.00281393 Iteration 4 RMS(Cart)= 0.00000211 RMS(Int)= 0.00281393 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00281393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16799 0.01095 0.03285 0.01258 0.04543 3.21342 R2 2.77361 -0.00718 -0.00475 -0.00495 -0.00970 2.76391 R3 2.77503 -0.03402 0.02200 0.00093 0.01772 2.79274 R4 2.96803 0.05192 0.12646 0.14562 0.27550 3.24353 R5 2.64569 0.00099 -0.00004 -0.00366 -0.00371 2.64198 R6 2.64644 0.00163 -0.00125 -0.00557 -0.00683 2.63961 R7 2.03254 0.00693 0.01275 0.01327 0.02602 2.05856 R8 2.64514 0.00008 -0.00150 0.00274 0.00124 2.64638 R9 2.03237 0.00673 0.01257 0.01287 0.02544 2.05781 R10 2.65831 -0.01016 -0.01908 0.00873 -0.01033 2.64798 R11 2.86292 -0.00967 -0.02736 -0.02843 -0.05579 2.80713 R12 2.64574 -0.00178 -0.00596 0.00201 -0.00392 2.64182 R13 2.88584 -0.04066 -0.08800 -0.05821 -0.14620 2.73964 R14 2.64736 -0.00148 -0.00318 -0.00528 -0.00846 2.63890 R15 2.03277 0.00707 0.01302 0.01350 0.02652 2.05929 R16 2.03237 0.00679 0.01252 0.01303 0.02555 2.05792 R17 2.04224 0.01447 0.02448 0.02799 0.05247 2.09471 R18 2.21807 -0.02483 -0.06824 -0.07524 -0.14183 2.07624 R19 2.01402 0.01887 0.03812 0.03817 0.07629 2.09031 R20 2.04082 0.01189 0.02187 0.02717 0.04904 2.08985 A1 1.90745 -0.00365 -0.01213 -0.01290 -0.02503 1.88243 A2 2.11012 0.00278 0.08107 0.05683 0.14538 2.25551 A3 2.81236 -0.01901 -0.00447 0.00191 0.00586 2.81822 A4 2.09465 0.00155 0.00170 -0.00048 0.00119 2.09585 A5 2.09402 -0.00090 -0.00115 -0.00017 -0.00131 2.09270 A6 2.09451 -0.00065 -0.00055 0.00066 0.00012 2.09463 A7 2.09153 -0.00206 -0.00326 0.00808 0.00481 2.09634 A8 2.09564 0.00091 0.00142 -0.00448 -0.00306 2.09258 A9 2.09601 0.00114 0.00183 -0.00360 -0.00176 2.09425 A10 2.10005 -0.00247 -0.00237 -0.00910 -0.01146 2.08859 A11 2.10811 0.01114 0.01564 -0.02552 -0.00990 2.09821 A12 2.07485 -0.00861 -0.01320 0.03469 0.02147 2.09631 A13 2.08594 0.00873 0.01160 -0.00330 0.00829 2.09423 A14 2.11903 -0.02605 -0.02642 0.03227 0.00579 2.12482 A15 2.07708 0.01734 0.01474 -0.02959 -0.01489 2.06219 A16 2.09712 -0.00520 -0.00646 0.00703 0.00059 2.09771 A17 2.09286 0.00268 0.00305 -0.00328 -0.00025 2.09262 A18 2.09320 0.00252 0.00341 -0.00376 -0.00037 2.09283 A19 2.09634 -0.00063 -0.00113 -0.00254 -0.00368 2.09266 A20 2.09388 0.00046 0.00113 0.00161 0.00275 2.09662 A21 2.09296 0.00017 0.00000 0.00092 0.00093 2.09389 A22 1.99849 -0.02717 -0.02506 0.01647 -0.00099 1.99750 A23 1.90728 -0.00600 -0.00290 -0.02175 -0.02359 1.88368 A24 1.85795 0.01608 0.00745 0.03020 0.03047 1.88842 A25 2.48683 -0.03636 -0.06235 -0.12080 -0.19247 2.29437 A26 1.83993 0.01256 0.03149 0.03338 0.05960 1.89954 A27 1.83468 0.02001 0.05790 0.05243 0.10889 1.94357 A28 1.95090 0.00211 0.01896 -0.00591 0.01163 1.96253 A29 1.90751 -0.00616 -0.01097 -0.02340 -0.03699 1.87052 D1 -2.39535 0.00850 0.11577 0.00481 0.11423 -2.28112 D2 -3.06438 0.00505 -0.01850 0.00745 -0.00470 -3.06907 D3 -0.40847 -0.00496 0.01960 -0.08990 -0.06317 -0.47164 D4 1.67349 -0.00653 0.01038 -0.05606 -0.04187 1.63162 D5 -0.00725 0.00075 0.00143 0.00016 0.00157 -0.00568 D6 3.13430 0.00224 0.00124 0.00573 0.00692 3.14123 D7 3.13601 -0.00043 0.00068 -0.00240 -0.00172 3.13430 D8 -0.00562 0.00106 0.00049 0.00316 0.00363 -0.00198 D9 -0.01548 -0.00100 0.00043 -0.00375 -0.00330 -0.01878 D10 3.12808 -0.00059 -0.00014 -0.00020 -0.00032 3.12776 D11 3.12444 0.00018 0.00118 -0.00118 -0.00001 3.12443 D12 -0.01519 0.00058 0.00061 0.00236 0.00297 -0.01222 D13 0.03585 0.00102 -0.00272 0.00648 0.00374 0.03959 D14 -3.12627 0.00457 0.00090 0.01056 0.01138 -3.11490 D15 -3.10571 -0.00047 -0.00253 0.00092 -0.00161 -3.10732 D16 0.01536 0.00308 0.00109 0.00499 0.00602 0.02138 D17 -0.04151 -0.00279 0.00184 -0.00952 -0.00765 -0.04916 D18 3.04824 -0.00195 0.00045 -0.02441 -0.02405 3.02420 D19 3.12022 -0.00650 -0.00209 -0.01283 -0.01491 3.10532 D20 -0.07321 -0.00566 -0.00348 -0.02772 -0.03131 -0.10452 D21 -1.69985 -0.00825 -0.02105 -0.04739 -0.06948 -1.76933 D22 0.36760 -0.00250 0.00874 -0.04701 -0.03728 0.33032 D23 1.42150 -0.00469 -0.01734 -0.04386 -0.06220 1.35931 D24 -2.79423 0.00107 0.01245 -0.04349 -0.02999 -2.82422 D25 0.01867 0.00251 -0.00005 0.00630 0.00625 0.02492 D26 -3.12366 0.00079 -0.00083 -0.00047 -0.00128 -3.12494 D27 -3.07233 0.00299 0.00252 0.01900 0.02148 -3.05086 D28 0.06852 0.00126 0.00175 0.01223 0.01395 0.08247 D29 0.76757 -0.01839 -0.03756 -0.03903 -0.07279 0.69478 D30 -1.34185 -0.00546 -0.02364 -0.04314 -0.06401 -1.40586 D31 2.37337 0.00348 0.02268 0.07831 0.09429 2.46766 D32 -2.42560 -0.01780 -0.03903 -0.05309 -0.08824 -2.51385 D33 1.74816 -0.00487 -0.02511 -0.05721 -0.07946 1.66870 D34 -0.81981 0.00407 0.02121 0.06425 0.07884 -0.74097 D35 0.00967 -0.00057 -0.00099 0.00044 -0.00052 0.00915 D36 -3.13388 -0.00097 -0.00042 -0.00309 -0.00349 -3.13738 D37 -3.13118 0.00115 -0.00021 0.00722 0.00701 -3.12418 D38 0.00845 0.00075 0.00036 0.00368 0.00403 0.01248 Item Value Threshold Converged? Maximum Force 0.051919 0.000450 NO RMS Force 0.012313 0.000300 NO Maximum Displacement 0.553782 0.001800 NO RMS Displacement 0.131382 0.001200 NO Predicted change in Energy=-3.625074D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190514 -0.368450 -0.417370 2 8 0 1.634786 1.208826 -0.109220 3 8 0 3.511816 -0.505936 0.194552 4 6 0 -2.990414 -0.923551 -0.149999 5 6 0 -1.731129 -1.476489 0.101159 6 6 0 -0.611836 -0.644905 0.230698 7 6 0 -0.768323 0.745514 0.154872 8 6 0 -2.027221 1.293742 -0.107806 9 6 0 -3.136842 0.460748 -0.265705 10 1 0 -3.857642 -1.574046 -0.256932 11 1 0 -1.620517 -2.556060 0.191135 12 1 0 -2.144254 2.374631 -0.181889 13 1 0 -4.115122 0.891393 -0.474139 14 6 0 0.330052 1.652519 0.424508 15 6 0 0.732693 -1.231877 0.463787 16 1 0 0.429307 1.758986 1.523383 17 1 0 0.627072 2.597078 -0.051652 18 1 0 1.026523 -1.155943 1.527482 19 1 0 0.780037 -2.301671 0.187524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.700467 0.000000 3 O 1.462596 2.560454 0.000000 4 C 5.217436 5.093247 6.524731 0.000000 5 C 4.108029 4.310980 5.332838 1.398077 0.000000 6 C 2.889565 2.932434 4.126151 2.424914 1.400403 7 C 3.212957 2.461571 4.459517 2.795785 2.422226 8 C 4.544008 3.662992 5.831912 2.417831 2.793835 9 C 5.393634 4.832446 6.734312 1.396822 2.421468 10 H 6.169230 6.158973 7.460135 1.089341 2.158658 11 H 4.436200 4.986138 5.526650 2.158258 1.088947 12 H 5.135189 3.955443 6.358498 3.405144 3.883544 13 H 6.430512 5.770214 7.782664 2.159642 3.408996 14 C 2.873046 1.477856 3.851678 4.241661 3.760812 15 C 1.909761 2.664421 2.884962 3.785937 2.502349 16 H 3.375553 2.102677 4.049386 4.657328 4.142282 17 H 3.372307 1.716405 4.243943 5.048832 4.709396 18 H 2.399472 2.939542 2.894113 4.359327 3.121184 19 H 2.468337 3.625223 3.269149 4.028578 2.644681 6 7 8 9 10 6 C 0.000000 7 C 1.401251 0.000000 8 C 2.424098 1.397991 0.000000 9 C 2.800810 2.422366 1.396448 0.000000 10 H 3.411208 3.885079 3.405420 2.158707 0.000000 11 H 2.161369 3.409977 3.882750 3.407209 2.483917 12 H 3.411178 2.158846 1.089728 2.157592 4.305041 13 H 3.889733 3.408519 2.157641 1.089005 2.488346 14 C 2.490556 1.449755 2.443116 3.730424 5.330278 15 C 1.485471 2.501710 3.784520 4.286074 4.659151 16 H 2.921251 2.081890 2.985257 4.195674 5.714592 17 H 3.482107 2.327674 2.957552 4.333217 6.128057 18 H 2.151053 2.953146 4.242697 4.812777 5.216705 19 H 2.164266 3.418160 4.571095 4.814386 4.715405 11 12 13 14 15 11 H 0.000000 12 H 4.972440 0.000000 13 H 4.307038 2.483893 0.000000 14 C 4.644493 2.647896 4.598527 0.000000 15 C 2.713926 4.658393 5.374876 2.912628 0.000000 16 H 4.959464 3.148045 5.039311 1.108473 3.187483 17 H 5.627205 2.783289 5.057298 1.098700 3.864936 18 H 3.279172 5.043881 5.885116 3.096624 1.106142 19 H 2.413997 5.527725 5.881839 3.986761 1.105903 16 17 18 19 16 H 0.000000 17 H 1.795062 0.000000 18 H 2.975483 4.091258 0.000000 19 H 4.289110 4.906969 1.780150 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 16 0 2.123339 -0.308704 -0.459758 2 8 0 1.538080 1.253590 -0.130674 3 8 0 3.453326 -0.424428 0.137680 4 6 0 -3.041965 -0.974436 -0.146587 5 6 0 -1.768984 -1.503336 0.086664 6 6 0 -0.665971 -0.649837 0.213268 7 6 0 -0.852087 0.737674 0.152630 8 6 0 -2.124700 1.261984 -0.092189 9 6 0 -3.218300 0.407549 -0.247260 10 1 0 -3.896517 -1.641846 -0.251305 11 1 0 -1.635049 -2.581175 0.164952 12 1 0 -2.264921 2.340854 -0.154509 13 1 0 -4.207377 0.819648 -0.441770 14 6 0 0.229861 1.664793 0.420264 15 6 0 0.692755 -1.210808 0.427273 16 1 0 0.337972 1.762760 1.519094 17 1 0 0.502356 2.619876 -0.049528 18 1 0 0.995670 -1.138965 1.488702 19 1 0 0.759538 -2.276679 0.140079 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4794936 0.6469436 0.5330784 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 338.0698421236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.001326 0.003416 -0.009513 Ang= 1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471256267906E-01 A.U. after 19 cycles NFock= 18 Conv=0.35D-08 -V/T= 0.9986 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 16 -0.023287423 0.008502524 -0.000636231 2 8 0.005267166 -0.017025775 0.002074369 3 8 -0.017346047 -0.004484717 0.005373699 4 6 0.001363886 -0.002774465 0.000628203 5 6 -0.004217246 -0.002125738 -0.003006453 6 6 0.016309143 -0.005701757 -0.001476325 7 6 -0.020257100 0.000990282 -0.012064276 8 6 -0.008582811 0.000919905 -0.001917777 9 6 -0.001320298 0.002360824 -0.000203302 10 1 0.000126382 -0.000069643 0.000117138 11 1 -0.000234090 0.000185820 -0.000215916 12 1 -0.000300217 0.000040506 -0.000362887 13 1 0.000116031 -0.000103606 0.000083625 14 6 0.063952181 -0.006535355 0.006896188 15 6 0.023173837 0.000967275 0.002432827 16 1 0.004253433 0.001411710 0.003067166 17 1 -0.033885298 0.023736776 -0.004430282 18 1 -0.005048707 -0.003273494 0.002834866 19 1 -0.000082823 0.002978928 0.000805369 ------------------------------------------------------------------- Cartesian Forces: Max 0.063952181 RMS 0.012432407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089926005 RMS 0.019103271 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.07D-02 DEPred=-3.63D-02 R= 5.72D-01 TightC=F SS= 1.41D+00 RLast= 5.35D-01 DXNew= 4.2426D-01 1.6057D+00 Trust test= 5.72D-01 RLast= 5.35D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00339 0.00427 0.01318 0.01568 0.01724 Eigenvalues --- 0.02057 0.02060 0.02061 0.02073 0.02077 Eigenvalues --- 0.02084 0.02086 0.02923 0.04809 0.05185 Eigenvalues --- 0.06786 0.11143 0.14702 0.15765 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16230 0.16850 Eigenvalues --- 0.21985 0.22050 0.22619 0.24413 0.24895 Eigenvalues --- 0.25017 0.25503 0.29204 0.35355 0.35809 Eigenvalues --- 0.37200 0.37229 0.37230 0.37231 0.37255 Eigenvalues --- 0.39199 0.40645 0.41332 0.43529 0.45109 Eigenvalues --- 0.45306 0.45489 0.46439 0.61765 0.87639 Eigenvalues --- 3.15211 RFO step: Lambda=-6.36385343D-02 EMin= 3.39225820D-03 Quartic linear search produced a step of -0.11998. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.747 Iteration 1 RMS(Cart)= 0.17780808 RMS(Int)= 0.01221962 Iteration 2 RMS(Cart)= 0.01626536 RMS(Int)= 0.00376977 Iteration 3 RMS(Cart)= 0.00035704 RMS(Int)= 0.00376708 Iteration 4 RMS(Cart)= 0.00000399 RMS(Int)= 0.00376708 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00376708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21342 -0.01786 -0.00545 0.00368 -0.00177 3.21165 R2 2.76391 -0.01300 0.00116 -0.01386 -0.01269 2.75121 R3 2.79274 -0.08338 -0.00213 -0.08775 -0.08652 2.70623 R4 3.24353 0.04343 -0.03305 0.26723 0.22364 3.46718 R5 2.64198 0.00341 0.00045 -0.00202 -0.00155 2.64044 R6 2.63961 0.00804 0.00082 -0.00051 0.00029 2.63990 R7 2.05856 -0.00007 -0.00312 0.01925 0.01613 2.07468 R8 2.64638 0.00344 -0.00015 0.00659 0.00649 2.65287 R9 2.05781 -0.00023 -0.00305 0.01850 0.01544 2.07326 R10 2.64798 0.00528 0.00124 0.01667 0.01793 2.66591 R11 2.80713 0.01702 0.00669 -0.01616 -0.00947 2.79767 R12 2.64182 0.00481 0.00047 0.00699 0.00743 2.64925 R13 2.73964 0.00501 0.01754 -0.07697 -0.05943 2.68021 R14 2.63890 0.00166 0.00101 -0.00594 -0.00497 2.63393 R15 2.05929 0.00010 -0.00318 0.01974 0.01656 2.07584 R16 2.05792 -0.00016 -0.00307 0.01883 0.01577 2.07369 R17 2.09471 0.00356 -0.00630 0.04464 0.03835 2.13306 R18 2.07624 0.01741 0.01702 -0.07252 -0.04202 2.03422 R19 2.09031 0.00116 -0.00915 0.05717 0.04801 2.13832 R20 2.08985 -0.00309 -0.00588 0.03666 0.03078 2.12063 A1 1.88243 0.00437 0.00300 -0.01281 -0.00980 1.87262 A2 2.25551 -0.03244 -0.01744 0.04814 0.05030 2.30581 A3 2.81822 -0.04283 -0.00070 -0.12470 -0.12060 2.69762 A4 2.09585 0.00480 -0.00014 0.00723 0.00708 2.10293 A5 2.09270 -0.00255 0.00016 -0.00447 -0.00434 2.08837 A6 2.09463 -0.00225 -0.00001 -0.00275 -0.00278 2.09185 A7 2.09634 -0.00194 -0.00058 0.00774 0.00721 2.10355 A8 2.09258 0.00073 0.00037 -0.00498 -0.00468 2.08790 A9 2.09425 0.00121 0.00021 -0.00269 -0.00255 2.09170 A10 2.08859 -0.00668 0.00138 -0.02226 -0.02104 2.06755 A11 2.09821 0.01317 0.00119 -0.01536 -0.01443 2.08378 A12 2.09631 -0.00651 -0.00258 0.03718 0.03428 2.13059 A13 2.09423 0.01268 -0.00100 0.01574 0.01476 2.10898 A14 2.12482 -0.05860 -0.00070 -0.04586 -0.04655 2.07828 A15 2.06219 0.04615 0.00179 0.02973 0.03149 2.09368 A16 2.09771 -0.00946 -0.00007 -0.00551 -0.00568 2.09203 A17 2.09262 0.00509 0.00003 0.00375 0.00379 2.09641 A18 2.09283 0.00438 0.00004 0.00185 0.00191 2.09474 A19 2.09266 0.00065 0.00044 -0.00207 -0.00169 2.09097 A20 2.09662 -0.00037 -0.00033 0.00140 0.00110 2.09773 A21 2.09389 -0.00028 -0.00011 0.00068 0.00060 2.09449 A22 1.99750 -0.08993 0.00012 -0.13502 -0.13901 1.85850 A23 1.88368 0.02462 0.00283 0.00664 0.01077 1.89445 A24 1.88842 0.01494 -0.00366 0.05821 0.05500 1.94341 A25 2.29437 -0.00810 0.02309 -0.16398 -0.14611 2.14826 A26 1.89954 0.00743 -0.00715 0.05465 0.05254 1.95208 A27 1.94357 -0.00737 -0.01306 0.04928 0.03644 1.98000 A28 1.96253 0.00006 -0.00140 -0.01336 -0.01453 1.94800 A29 1.87052 -0.00012 0.00444 -0.04073 -0.03589 1.83463 D1 -2.28112 0.00543 -0.01371 0.19570 0.16791 -2.11321 D2 -3.06907 0.02971 0.00056 0.06834 0.08299 -2.98609 D3 -0.47164 0.03627 0.00758 0.11162 0.12222 -0.34942 D4 1.63162 0.01512 0.00502 0.10362 0.11302 1.74465 D5 -0.00568 0.00008 -0.00019 -0.00619 -0.00614 -0.01182 D6 3.14123 -0.00093 -0.00083 -0.02007 -0.02055 3.12067 D7 3.13430 0.00049 0.00021 0.00447 0.00473 3.13903 D8 -0.00198 -0.00052 -0.00044 -0.00941 -0.00968 -0.01167 D9 -0.01878 0.00056 0.00040 0.00902 0.00939 -0.00939 D10 3.12776 0.00008 0.00004 0.00674 0.00666 3.13441 D11 3.12443 0.00014 0.00000 -0.00165 -0.00150 3.12293 D12 -0.01222 -0.00033 -0.00036 -0.00393 -0.00423 -0.01645 D13 0.03959 -0.00139 -0.00045 -0.01092 -0.01143 0.02816 D14 -3.11490 -0.00239 -0.00137 -0.05069 -0.05131 3.11698 D15 -3.10732 -0.00037 0.00019 0.00297 0.00301 -3.10431 D16 0.02138 -0.00137 -0.00072 -0.03680 -0.03687 -0.01549 D17 -0.04916 0.00138 0.00092 0.02415 0.02508 -0.02407 D18 3.02420 0.00709 0.00289 0.01845 0.02134 3.04554 D19 3.10532 0.00223 0.00179 0.06427 0.06647 -3.11140 D20 -0.10452 0.00794 0.00376 0.05857 0.06273 -0.04179 D21 -1.76933 0.00585 0.00834 0.03459 0.04335 -1.72598 D22 0.33032 0.00053 0.00447 0.00779 0.01237 0.34269 D23 1.35931 0.00485 0.00746 -0.00581 0.00155 1.36086 D24 -2.82422 -0.00048 0.00360 -0.03261 -0.02943 -2.85365 D25 0.02492 -0.00065 -0.00075 -0.02069 -0.02147 0.00345 D26 -3.12494 0.00017 0.00015 -0.00865 -0.00862 -3.13356 D27 -3.05086 -0.00214 -0.00258 -0.01227 -0.01468 -3.06553 D28 0.08247 -0.00132 -0.00167 -0.00024 -0.00183 0.08064 D29 0.69478 -0.00459 0.00873 0.05589 0.06220 0.75698 D30 -1.40586 0.01148 0.00768 0.09294 0.10074 -1.30512 D31 2.46766 -0.01658 -0.01131 0.12792 0.11906 2.58672 D32 -2.51385 -0.00015 0.01059 0.04984 0.05790 -2.45595 D33 1.66870 0.01592 0.00953 0.08689 0.09644 1.76514 D34 -0.74097 -0.01213 -0.00946 0.12186 0.11476 -0.62621 D35 0.00915 -0.00024 0.00006 0.00443 0.00432 0.01347 D36 -3.13738 0.00024 0.00042 0.00671 0.00705 -3.13033 D37 -3.12418 -0.00106 -0.00084 -0.00762 -0.00853 -3.13270 D38 0.01248 -0.00059 -0.00048 -0.00534 -0.00580 0.00668 Item Value Threshold Converged? Maximum Force 0.089926 0.000450 NO RMS Force 0.019103 0.000300 NO Maximum Displacement 0.850573 0.001800 NO RMS Displacement 0.188432 0.001200 NO Predicted change in Energy=-3.926825D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.873724 -0.405988 -0.703424 2 8 0 1.502827 1.152583 -0.136247 3 8 0 3.061712 -0.854376 0.008766 4 6 0 -2.873280 -0.925397 -0.214282 5 6 0 -1.608825 -1.440984 0.081789 6 6 0 -0.514983 -0.581747 0.271483 7 6 0 -0.731243 0.809951 0.190255 8 6 0 -2.002425 1.323788 -0.102076 9 6 0 -3.071124 0.454030 -0.312141 10 1 0 -3.718263 -1.610556 -0.362236 11 1 0 -1.473565 -2.525758 0.174746 12 1 0 -2.155850 2.409394 -0.169894 13 1 0 -4.064789 0.853387 -0.551549 14 6 0 0.336398 1.692358 0.495355 15 6 0 0.806804 -1.153193 0.615135 16 1 0 0.521796 1.743972 1.607595 17 1 0 0.458258 2.652422 0.023973 18 1 0 1.042927 -1.108476 1.720870 19 1 0 0.869400 -2.240899 0.346273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.699529 0.000000 3 O 1.455879 2.545395 0.000000 4 C 4.800322 4.845039 5.939607 0.000000 5 C 3.716978 4.056663 4.707798 1.397259 0.000000 6 C 2.585972 2.691784 3.596678 2.432207 1.403839 7 C 3.010486 2.283653 4.146014 2.786289 2.418392 8 C 4.286989 3.509597 5.513816 2.414500 2.798694 9 C 5.034308 4.630329 6.279060 1.396975 2.425814 10 H 5.730420 5.911497 6.832095 1.097875 2.162323 11 H 4.058195 4.741922 4.836301 2.161411 1.097119 12 H 4.944542 3.868672 6.156871 3.411379 3.897177 13 H 6.072481 5.591095 7.349655 2.167375 3.420089 14 C 2.864175 1.432073 3.761643 4.202173 3.711167 15 C 1.853438 2.523020 2.354057 3.779264 2.490491 16 H 3.433780 2.086420 3.969741 4.687356 4.124509 17 H 3.447684 1.834751 4.367589 4.894559 4.586082 18 H 2.657238 2.961888 2.659202 4.372072 3.135114 19 H 2.340391 3.485653 2.615834 4.006547 2.617522 6 7 8 9 10 6 C 0.000000 7 C 1.410740 0.000000 8 C 2.446036 1.401923 0.000000 9 C 2.819097 2.419530 1.393816 0.000000 10 H 3.423603 3.884120 3.409128 2.164212 0.000000 11 H 2.169659 3.417343 3.895551 3.415902 2.482864 12 H 3.440084 2.171964 1.098490 2.163656 4.317190 13 H 3.916391 3.415361 2.162556 1.097348 2.495383 14 C 2.438548 1.418304 2.441897 3.714393 5.299527 15 C 1.480461 2.529831 3.813344 4.298992 4.651953 16 H 2.875599 2.109823 3.077535 4.272986 5.754232 17 H 3.386489 2.199378 2.799307 4.171623 5.980424 18 H 2.192088 3.028337 4.302698 4.847678 5.221145 19 H 2.162151 3.448780 4.599499 4.819117 4.684653 11 12 13 14 15 11 H 0.000000 12 H 4.993997 0.000000 13 H 4.319787 2.492161 0.000000 14 C 4.601223 2.677312 4.601123 0.000000 15 C 2.697769 4.699533 5.396289 2.886657 0.000000 16 H 4.925963 3.282079 5.147019 1.128766 3.075674 17 H 5.528854 2.632529 4.901603 1.076464 3.866997 18 H 3.275961 5.116891 5.924657 3.137792 1.131550 19 H 2.366443 5.571695 5.892955 3.972005 1.122190 16 17 18 19 16 H 0.000000 17 H 1.826795 0.000000 18 H 2.901873 4.167212 0.000000 19 H 4.194158 4.921129 1.789416 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 16 0 1.903825 -0.245675 -0.638248 2 8 0 1.410836 1.292139 -0.108637 3 8 0 3.113540 -0.588861 0.095505 4 6 0 -2.796510 -1.109237 -0.186352 5 6 0 -1.500629 -1.522321 0.133628 6 6 0 -0.476369 -0.579746 0.315862 7 6 0 -0.795065 0.789835 0.202427 8 6 0 -2.097567 1.200748 -0.113846 9 6 0 -3.095729 0.249147 -0.315961 10 1 0 -3.586124 -1.858738 -0.328080 11 1 0 -1.285778 -2.591739 0.251342 12 1 0 -2.330888 2.270155 -0.206630 13 1 0 -4.113576 0.567831 -0.574031 14 6 0 0.199979 1.755941 0.499267 15 6 0 0.880294 -1.043236 0.685199 16 1 0 0.367903 1.844381 1.611964 17 1 0 0.255284 2.712448 0.008544 18 1 0 1.099390 -0.958004 1.792058 19 1 0 1.027165 -2.128534 0.440520 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2907015 0.7399890 0.6021378 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8584854403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 0.010802 -0.006686 -0.015226 Ang= 2.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.324991903892E-01 A.U. after 18 cycles NFock= 17 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 16 -0.011140419 0.009418033 0.060456961 2 8 0.039336795 0.010130066 -0.021030620 3 8 0.036528038 0.002993437 -0.017187898 4 6 -0.002738782 -0.005118316 -0.000372980 5 6 -0.003371438 -0.003603715 -0.002800569 6 6 -0.018561784 -0.008465022 0.011658820 7 6 -0.055969989 -0.026287583 -0.005357806 8 6 -0.004319482 0.001640736 -0.003342781 9 6 -0.005476131 0.001865394 -0.001895894 10 1 0.003203934 0.002630493 0.000527581 11 1 -0.000699580 0.004077869 -0.000548647 12 1 0.000836280 -0.004672104 0.000601417 13 1 0.003717325 -0.001817943 0.001256896 14 6 0.060022217 0.003312823 0.016968969 15 6 -0.031829773 -0.022538792 -0.021081797 16 1 0.001917001 0.002019598 -0.006354247 17 1 -0.015552214 0.024541230 -0.001523164 18 1 0.006858349 0.008456878 -0.021373560 19 1 -0.002760346 0.001416917 0.011399317 ------------------------------------------------------------------- Cartesian Forces: Max 0.060456961 RMS 0.018586987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.171201617 RMS 0.035579908 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 1.46D-02 DEPred=-3.93D-02 R=-3.72D-01 Trust test=-3.72D-01 RLast= 5.26D-01 DXMaxT set to 2.12D-01 ITU= -1 1 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60419. Iteration 1 RMS(Cart)= 0.11189599 RMS(Int)= 0.00423781 Iteration 2 RMS(Cart)= 0.00519239 RMS(Int)= 0.00090033 Iteration 3 RMS(Cart)= 0.00004414 RMS(Int)= 0.00090013 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00090013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21165 -0.02028 0.00107 0.00000 0.00107 3.21272 R2 2.75121 0.02048 0.00767 0.00000 0.00767 2.75888 R3 2.70623 0.05783 0.05227 0.00000 0.05179 2.75801 R4 3.46718 -0.01211 -0.13512 0.00000 -0.13283 3.33435 R5 2.64044 -0.01063 0.00093 0.00000 0.00093 2.64137 R6 2.63990 -0.01117 -0.00017 0.00000 -0.00017 2.63973 R7 2.07468 -0.00418 -0.00974 0.00000 -0.00974 2.06494 R8 2.65287 0.00619 -0.00392 0.00000 -0.00394 2.64894 R9 2.07326 -0.00416 -0.00933 0.00000 -0.00933 2.06392 R10 2.66591 0.02516 -0.01083 0.00000 -0.01084 2.65507 R11 2.79767 -0.02708 0.00572 0.00000 0.00572 2.80339 R12 2.64925 0.01362 -0.00449 0.00000 -0.00448 2.64477 R13 2.68021 0.12299 0.03591 0.00000 0.03591 2.71611 R14 2.63393 -0.00056 0.00301 0.00000 0.00302 2.63695 R15 2.07584 -0.00477 -0.01000 0.00000 -0.01000 2.06584 R16 2.07369 -0.00430 -0.00953 0.00000 -0.00953 2.06416 R17 2.13306 -0.00585 -0.02317 0.00000 -0.02317 2.10989 R18 2.03422 0.01028 0.02539 0.00000 0.02232 2.05654 R19 2.13832 -0.01912 -0.02901 0.00000 -0.02901 2.10931 R20 2.12063 -0.00426 -0.01860 0.00000 -0.01860 2.10204 A1 1.87262 0.01405 0.00592 0.00000 0.00592 1.87855 A2 2.30581 -0.01226 -0.03039 0.00000 -0.03537 2.27044 A3 2.69762 0.03693 0.07287 0.00000 0.07182 2.76944 A4 2.10293 -0.00636 -0.00428 0.00000 -0.00427 2.09865 A5 2.08837 0.00322 0.00262 0.00000 0.00262 2.09099 A6 2.09185 0.00317 0.00168 0.00000 0.00168 2.09354 A7 2.10355 0.01026 -0.00435 0.00000 -0.00437 2.09918 A8 2.08790 -0.00531 0.00283 0.00000 0.00284 2.09075 A9 2.09170 -0.00492 0.00154 0.00000 0.00156 2.09326 A10 2.06755 0.00853 0.01271 0.00000 0.01275 2.08030 A11 2.08378 -0.03308 0.00872 0.00000 0.00878 2.09257 A12 2.13059 0.02494 -0.02071 0.00000 -0.02064 2.10995 A13 2.10898 -0.03692 -0.00892 0.00000 -0.00892 2.10006 A14 2.07828 0.11975 0.02812 0.00000 0.02812 2.10640 A15 2.09368 -0.08300 -0.01903 0.00000 -0.01902 2.07466 A16 2.09203 0.02361 0.00343 0.00000 0.00345 2.09548 A17 2.09641 -0.01205 -0.00229 0.00000 -0.00229 2.09411 A18 2.09474 -0.01155 -0.00115 0.00000 -0.00115 2.09358 A19 2.09097 0.00077 0.00102 0.00000 0.00104 2.09201 A20 2.09773 -0.00068 -0.00067 0.00000 -0.00068 2.09705 A21 2.09449 -0.00009 -0.00036 0.00000 -0.00037 2.09412 A22 1.85850 0.17120 0.08399 0.00000 0.08499 1.94349 A23 1.89445 -0.07382 -0.00651 0.00000 -0.00683 1.88763 A24 1.94341 0.00570 -0.03323 0.00000 -0.03323 1.91018 A25 2.14826 -0.05183 0.08828 0.00000 0.09028 2.23854 A26 1.95208 -0.00578 -0.03175 0.00000 -0.03309 1.91899 A27 1.98000 0.01120 -0.02201 0.00000 -0.02204 1.95797 A28 1.94800 0.00106 0.00878 0.00000 0.00876 1.95675 A29 1.83463 -0.00305 0.02168 0.00000 0.02164 1.85627 D1 -2.11321 -0.05908 -0.10145 0.00000 -0.09844 -2.21165 D2 -2.98609 -0.03166 -0.05014 0.00000 -0.05315 -3.03924 D3 -0.34942 -0.10074 -0.07384 0.00000 -0.07507 -0.42449 D4 1.74465 -0.03797 -0.06829 0.00000 -0.06970 1.67494 D5 -0.01182 0.00178 0.00371 0.00000 0.00365 -0.00817 D6 3.12067 0.00559 0.01242 0.00000 0.01234 3.13301 D7 3.13903 -0.00111 -0.00286 0.00000 -0.00287 3.13616 D8 -0.01167 0.00270 0.00585 0.00000 0.00581 -0.00585 D9 -0.00939 -0.00253 -0.00567 0.00000 -0.00567 -0.01506 D10 3.13441 -0.00167 -0.00402 0.00000 -0.00400 3.13042 D11 3.12293 0.00038 0.00091 0.00000 0.00087 3.12380 D12 -0.01645 0.00124 0.00255 0.00000 0.00254 -0.01391 D13 0.02816 0.00328 0.00691 0.00000 0.00692 0.03508 D14 3.11698 0.01231 0.03100 0.00000 0.03083 -3.13538 D15 -3.10431 -0.00054 -0.00182 0.00000 -0.00178 -3.10610 D16 -0.01549 0.00850 0.02228 0.00000 0.02212 0.00663 D17 -0.02407 -0.00691 -0.01515 0.00000 -0.01516 -0.03923 D18 3.04554 -0.01292 -0.01290 0.00000 -0.01289 3.03265 D19 -3.11140 -0.01434 -0.04016 0.00000 -0.04026 3.13152 D20 -0.04179 -0.02035 -0.03790 0.00000 -0.03799 -0.07978 D21 -1.72598 -0.01850 -0.02619 0.00000 -0.02627 -1.75226 D22 0.34269 -0.01399 -0.00747 0.00000 -0.00752 0.33517 D23 1.36086 -0.00973 -0.00093 0.00000 -0.00089 1.35997 D24 -2.85365 -0.00522 0.01778 0.00000 0.01787 -2.83579 D25 0.00345 0.00632 0.01297 0.00000 0.01298 0.01643 D26 -3.13356 0.00262 0.00521 0.00000 0.00524 -3.12832 D27 -3.06553 0.00407 0.00887 0.00000 0.00883 -3.05671 D28 0.08064 0.00037 0.00110 0.00000 0.00108 0.08173 D29 0.75698 -0.01798 -0.03758 0.00000 -0.03703 0.71995 D30 -1.30512 -0.03521 -0.06087 0.00000 -0.06102 -1.36613 D31 2.58672 0.03298 -0.07193 0.00000 -0.07237 2.51435 D32 -2.45595 -0.02210 -0.03498 0.00000 -0.03441 -2.49036 D33 1.76514 -0.03933 -0.05827 0.00000 -0.05840 1.70675 D34 -0.62621 0.02886 -0.06934 0.00000 -0.06975 -0.69596 D35 0.01347 -0.00151 -0.00261 0.00000 -0.00257 0.01090 D36 -3.13033 -0.00237 -0.00426 0.00000 -0.00424 -3.13457 D37 -3.13270 0.00218 0.00515 0.00000 0.00517 -3.12754 D38 0.00668 0.00133 0.00350 0.00000 0.00350 0.01018 Item Value Threshold Converged? Maximum Force 0.171202 0.000450 NO RMS Force 0.035580 0.000300 NO Maximum Displacement 0.522831 0.001800 NO RMS Displacement 0.113642 0.001200 NO Predicted change in Energy=-1.129736D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.062898 -0.390513 -0.532913 2 8 0 1.583631 1.187811 -0.121180 3 8 0 3.338383 -0.651864 0.127581 4 6 0 -2.944667 -0.924891 -0.175594 5 6 0 -1.682518 -1.462247 0.092613 6 6 0 -0.573395 -0.618858 0.245785 7 6 0 -0.754509 0.772289 0.168716 8 6 0 -2.018965 1.306186 -0.104868 9 6 0 -3.112297 0.457702 -0.283418 10 1 0 -3.803072 -1.589749 -0.298635 11 1 0 -1.561372 -2.543888 0.183367 12 1 0 -2.151084 2.389043 -0.175879 13 1 0 -4.097296 0.875458 -0.503399 14 6 0 0.331325 1.670227 0.452477 15 6 0 0.763769 -1.198673 0.522452 16 1 0 0.464730 1.754574 1.557770 17 1 0 0.560494 2.621984 -0.022902 18 1 0 1.035558 -1.134485 1.603151 19 1 0 0.817885 -2.275595 0.249265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.700096 0.000000 3 O 1.459937 2.554494 0.000000 4 C 5.048658 4.997194 6.296282 0.000000 5 C 3.945636 4.211442 5.085999 1.397750 0.000000 6 C 2.758361 2.837512 3.913702 2.427787 1.401757 7 C 3.127647 2.392404 4.333782 2.792089 2.420774 8 C 4.441128 3.604577 5.708692 2.416533 2.795785 9 C 5.250177 4.755114 6.558301 1.396886 2.423194 10 H 5.991883 6.063242 7.215377 1.092719 2.160111 11 H 4.276145 4.889721 5.252662 2.159516 1.092181 12 H 5.060736 3.923524 6.282789 3.407629 3.888968 13 H 6.289002 5.702331 7.617096 2.162699 3.413392 14 C 2.866355 1.459479 3.813143 4.226256 3.741318 15 C 1.858670 2.604177 2.661495 3.783481 2.497710 16 H 3.395069 2.095718 4.011766 4.669912 4.135856 17 H 3.404771 1.764460 4.296207 4.988967 4.661051 18 H 2.484289 2.943936 2.777270 4.364637 3.126835 19 H 2.390689 3.566339 3.000702 4.020162 2.634026 6 7 8 9 10 6 C 0.000000 7 C 1.405003 0.000000 8 C 2.432782 1.399551 0.000000 9 C 2.808035 2.421270 1.395413 0.000000 10 H 3.416115 3.884762 3.406908 2.160893 0.000000 11 H 2.164656 3.412957 3.887871 3.410689 2.483531 12 H 3.422626 2.164037 1.093196 2.159994 4.309863 13 H 3.900274 3.411246 2.159585 1.092307 2.491133 14 C 2.470051 1.437306 2.442749 3.724283 5.318351 15 C 1.483488 2.512964 3.796243 4.291490 4.656519 16 H 2.903823 2.093060 3.022278 4.226934 5.731045 17 H 3.443974 2.277569 2.896835 4.270992 6.070868 18 H 2.167266 2.982907 4.266652 4.826893 5.218850 19 H 2.163434 3.430526 4.582825 4.816741 4.703597 11 12 13 14 15 11 H 0.000000 12 H 4.981026 0.000000 13 H 4.312133 2.487157 0.000000 14 C 4.627471 2.659676 4.599786 0.000000 15 C 2.707557 4.675012 5.383711 2.902153 0.000000 16 H 4.946802 3.201651 5.082651 1.116506 3.143720 17 H 5.588479 2.725861 4.997623 1.088276 3.864731 18 H 3.278148 5.072956 5.901154 3.112299 1.116198 19 H 2.395243 5.545662 5.886819 3.980898 1.112349 16 17 18 19 16 H 0.000000 17 H 1.805574 0.000000 18 H 2.945261 4.120776 0.000000 19 H 4.251960 4.911884 1.783962 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 16 0 2.033854 -0.284456 -0.531338 2 8 0 1.488781 1.272886 -0.121574 3 8 0 3.320300 -0.490330 0.127517 4 6 0 -2.946003 -1.029887 -0.164867 5 6 0 -1.661799 -1.512793 0.102206 6 6 0 -0.589172 -0.622889 0.252085 7 6 0 -0.829194 0.759193 0.172885 8 6 0 -2.115565 1.238535 -0.099554 9 6 0 -3.172238 0.344164 -0.274827 10 1 0 -3.775656 -1.730742 -0.285337 11 1 0 -1.494785 -2.588163 0.194649 12 1 0 -2.293562 2.314690 -0.172238 13 1 0 -4.174398 0.719409 -0.493920 14 6 0 0.218058 1.702846 0.453295 15 6 0 0.771792 -1.145022 0.527568 16 1 0 0.349500 1.794774 1.558219 17 1 0 0.405945 2.662595 -0.024120 18 1 0 1.042310 -1.067416 1.607705 19 1 0 0.871066 -2.219177 0.256172 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4063376 0.6824965 0.5591766 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3840414716 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: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.003848 -0.002314 -0.005952 Ang= 0.85 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.006791 0.004311 0.009255 Ang= -1.41 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) = -0.571303856356E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9983 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.017807104 0.010802964 0.021889406 2 8 0.016267153 -0.006099518 -0.006240314 3 8 -0.000549820 -0.001070975 -0.001381514 4 6 -0.000280310 -0.003628980 0.000322811 5 6 -0.003583618 -0.002722518 -0.002776168 6 6 0.003342313 -0.006215175 0.003136204 7 6 -0.032710200 -0.009205662 -0.009625114 8 6 -0.006887224 0.001073908 -0.002484101 9 6 -0.002932152 0.002190860 -0.000801298 10 1 0.001370601 0.000960561 0.000227550 11 1 -0.000413700 0.001721053 -0.000362064 12 1 0.000150106 -0.001815407 0.000024500 13 1 0.001515085 -0.000802892 0.000509379 14 6 0.063054885 -0.003816336 0.010334550 15 6 0.006099417 -0.008703348 -0.008507493 16 1 0.003270440 0.001502435 -0.000632560 17 1 -0.026747086 0.023742241 -0.003066851 18 1 -0.000969382 0.001026804 -0.005937407 19 1 -0.002189403 0.001059985 0.005370485 ------------------------------------------------------------------- Cartesian Forces: Max 0.063054885 RMS 0.012098480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048104364 RMS 0.009604077 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 ITU= 0 -1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00380 0.00442 0.01324 0.01600 0.01846 Eigenvalues --- 0.02057 0.02060 0.02061 0.02073 0.02077 Eigenvalues --- 0.02084 0.02131 0.04327 0.04869 0.06149 Eigenvalues --- 0.09954 0.11139 0.15089 0.15987 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16429 0.17013 Eigenvalues --- 0.21904 0.22003 0.22605 0.24500 0.24986 Eigenvalues --- 0.25409 0.26488 0.29274 0.34767 0.35801 Eigenvalues --- 0.37229 0.37229 0.37230 0.37231 0.37247 Eigenvalues --- 0.39218 0.40643 0.41336 0.43742 0.45192 Eigenvalues --- 0.45358 0.45497 0.50403 0.87045 1.06611 Eigenvalues --- 3.36618 RFO step: Lambda=-2.00640392D-02 EMin= 3.80157373D-03 Quartic linear search produced a step of 0.00830. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.803 Iteration 1 RMS(Cart)= 0.04007283 RMS(Int)= 0.00201710 Iteration 2 RMS(Cart)= 0.00185192 RMS(Int)= 0.00043984 Iteration 3 RMS(Cart)= 0.00000608 RMS(Int)= 0.00043979 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21272 -0.01918 -0.00001 -0.01898 -0.01898 3.19373 R2 2.75888 -0.00091 -0.00004 -0.00153 -0.00157 2.75731 R3 2.75801 -0.03282 -0.00029 -0.04000 -0.04046 2.71755 R4 3.33435 0.01959 0.00075 0.14040 0.14137 3.47572 R5 2.64137 -0.00175 -0.00001 -0.00244 -0.00245 2.63891 R6 2.63973 0.00077 0.00000 0.00117 0.00117 2.64091 R7 2.06494 -0.00169 0.00005 -0.00202 -0.00197 2.06297 R8 2.64894 0.00438 0.00002 0.00564 0.00566 2.65459 R9 2.06392 -0.00178 0.00005 -0.00214 -0.00209 2.06184 R10 2.65507 0.01557 0.00006 0.01854 0.01860 2.67367 R11 2.80339 0.00354 -0.00003 0.01073 0.01070 2.81408 R12 2.64477 0.00778 0.00002 0.00996 0.00999 2.65476 R13 2.71611 0.04810 -0.00020 0.11536 0.11516 2.83128 R14 2.63695 0.00069 -0.00002 0.00115 0.00114 2.63809 R15 2.06584 -0.00182 0.00005 -0.00224 -0.00219 2.06365 R16 2.06416 -0.00178 0.00005 -0.00221 -0.00216 2.06200 R17 2.10989 -0.00012 0.00013 0.00157 0.00170 2.11159 R18 2.05654 0.01719 -0.00016 0.03072 0.03041 2.08695 R19 2.10931 -0.00593 0.00016 -0.00321 -0.00305 2.10626 R20 2.10204 -0.00245 0.00010 -0.00364 -0.00354 2.09850 A1 1.87855 0.00420 -0.00003 0.00815 0.00811 1.88666 A2 2.27044 -0.02263 0.00012 -0.02455 -0.02397 2.24647 A3 2.76944 -0.01492 -0.00041 -0.03230 -0.03386 2.73558 A4 2.09865 0.00087 0.00002 -0.00021 -0.00020 2.09845 A5 2.09099 -0.00052 -0.00001 -0.00031 -0.00032 2.09068 A6 2.09354 -0.00035 -0.00001 0.00051 0.00051 2.09404 A7 2.09918 0.00308 0.00002 0.00581 0.00580 2.10498 A8 2.09075 -0.00180 -0.00002 -0.00409 -0.00411 2.08664 A9 2.09326 -0.00128 -0.00001 -0.00172 -0.00173 2.09153 A10 2.08030 -0.00209 -0.00007 -0.00240 -0.00249 2.07780 A11 2.09257 -0.00678 -0.00005 -0.01034 -0.01039 2.08218 A12 2.10995 0.00895 0.00011 0.01258 0.01270 2.12265 A13 2.10006 -0.00565 0.00005 -0.00882 -0.00879 2.09128 A14 2.10640 0.00833 -0.00015 0.00265 0.00250 2.10890 A15 2.07466 -0.00259 0.00010 0.00628 0.00639 2.08105 A16 2.09548 0.00295 -0.00002 0.00623 0.00619 2.10167 A17 2.09411 -0.00139 0.00001 -0.00314 -0.00313 2.09099 A18 2.09358 -0.00157 0.00001 -0.00307 -0.00307 2.09052 A19 2.09201 0.00076 -0.00001 -0.00004 -0.00006 2.09195 A20 2.09705 -0.00053 0.00000 -0.00040 -0.00040 2.09666 A21 2.09412 -0.00024 0.00000 0.00046 0.00046 2.09458 A22 1.94349 -0.00168 -0.00045 -0.00597 -0.00588 1.93761 A23 1.88763 -0.01053 0.00003 0.00847 0.00853 1.89616 A24 1.91018 0.01125 0.00018 0.01522 0.01411 1.92429 A25 2.23854 -0.02227 -0.00046 -0.07126 -0.07282 2.16571 A26 1.91899 0.00278 0.00016 -0.01172 -0.01446 1.90454 A27 1.95797 -0.00087 0.00012 -0.00596 -0.00585 1.95212 A28 1.95675 -0.00159 -0.00005 0.00374 0.00369 1.96044 A29 1.85627 -0.00100 -0.00012 -0.01119 -0.01132 1.84495 D1 -2.21165 -0.01769 0.00058 0.05485 0.05567 -2.15597 D2 -3.03924 0.01650 0.00025 0.13237 0.13237 -2.90687 D3 -0.42449 -0.01387 0.00039 -0.02245 -0.02185 -0.44634 D4 1.67494 -0.00781 0.00036 -0.00184 -0.00248 1.67246 D5 -0.00817 0.00088 -0.00002 0.00181 0.00180 -0.00636 D6 3.13301 0.00210 -0.00007 -0.00639 -0.00646 3.12655 D7 3.13616 -0.00029 0.00002 0.00517 0.00521 3.14137 D8 -0.00585 0.00092 -0.00003 -0.00303 -0.00306 -0.00891 D9 -0.01506 -0.00095 0.00003 0.00582 0.00588 -0.00917 D10 3.13042 -0.00082 0.00002 0.00215 0.00220 3.13262 D11 3.12380 0.00023 -0.00001 0.00246 0.00247 3.12627 D12 -0.01391 0.00035 -0.00001 -0.00121 -0.00121 -0.01512 D13 0.03508 0.00089 -0.00004 -0.01351 -0.01360 0.02148 D14 -3.13538 0.00424 -0.00017 -0.01954 -0.01972 3.12809 D15 -3.10610 -0.00033 0.00001 -0.00530 -0.00531 -3.11141 D16 0.00663 0.00303 -0.00012 -0.01133 -0.01143 -0.00480 D17 -0.03923 -0.00255 0.00008 0.01793 0.01797 -0.02126 D18 3.03265 -0.00107 0.00007 0.02006 0.02009 3.05273 D19 3.13152 -0.00567 0.00022 0.02442 0.02464 -3.12702 D20 -0.07978 -0.00419 0.00021 0.02654 0.02675 -0.05303 D21 -1.75226 -0.00342 0.00014 -0.03622 -0.03608 -1.78833 D22 0.33517 -0.00642 0.00004 -0.05215 -0.05210 0.28307 D23 1.35997 -0.00020 0.00001 -0.04262 -0.04263 1.31734 D24 -2.83579 -0.00320 -0.00010 -0.05855 -0.05865 -2.89443 D25 0.01643 0.00266 -0.00007 -0.01026 -0.01034 0.00608 D26 -3.12832 0.00135 -0.00003 -0.00354 -0.00355 -3.13188 D27 -3.05671 0.00077 -0.00005 -0.01222 -0.01228 -3.06899 D28 0.08173 -0.00053 -0.00001 -0.00549 -0.00549 0.07624 D29 0.71995 -0.01356 0.00021 0.00324 0.00367 0.72362 D30 -1.36613 -0.00671 0.00033 -0.01343 -0.01247 -1.37860 D31 2.51435 0.00147 0.00039 0.08397 0.08349 2.59784 D32 -2.49036 -0.01224 0.00020 0.00474 0.00517 -2.48518 D33 1.70675 -0.00539 0.00032 -0.01193 -0.01097 1.69578 D34 -0.69596 0.00280 0.00037 0.08547 0.08499 -0.61097 D35 0.01090 -0.00090 0.00001 -0.00170 -0.00166 0.00924 D36 -3.13457 -0.00103 0.00002 0.00196 0.00202 -3.13255 D37 -3.12754 0.00040 -0.00003 -0.00842 -0.00844 -3.13598 D38 0.01018 0.00027 -0.00002 -0.00476 -0.00477 0.00541 Item Value Threshold Converged? Maximum Force 0.048104 0.000450 NO RMS Force 0.009604 0.000300 NO Maximum Displacement 0.145996 0.001800 NO RMS Displacement 0.039780 0.001200 NO Predicted change in Energy=-1.054923D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.045595 -0.364902 -0.528621 2 8 0 1.610059 1.222102 -0.143914 3 8 0 3.295964 -0.670960 0.158324 4 6 0 -2.946420 -0.934364 -0.187362 5 6 0 -1.683693 -1.472527 0.069505 6 6 0 -0.568978 -0.633876 0.235033 7 6 0 -0.747296 0.767891 0.164005 8 6 0 -2.022392 1.297711 -0.094820 9 6 0 -3.116723 0.449936 -0.275321 10 1 0 -3.803496 -1.598559 -0.313948 11 1 0 -1.565880 -2.554239 0.149932 12 1 0 -2.158000 2.379416 -0.158624 13 1 0 -4.102567 0.868310 -0.484411 14 6 0 0.389662 1.701869 0.446417 15 6 0 0.760843 -1.238009 0.525139 16 1 0 0.541988 1.803648 1.548703 17 1 0 0.510099 2.691677 -0.028349 18 1 0 1.032440 -1.145420 1.602154 19 1 0 0.788298 -2.325193 0.300549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.690051 0.000000 3 O 1.459105 2.552901 0.000000 4 C 5.035967 5.041204 6.257495 0.000000 5 C 3.936010 4.260912 5.044539 1.396453 0.000000 6 C 2.737062 2.887293 3.865881 2.433299 1.404750 7 C 3.092442 2.420382 4.291652 2.803083 2.430070 8 C 4.415992 3.633570 5.676677 2.417550 2.795700 9 C 5.232366 4.791240 6.524340 1.397507 2.422467 10 H 5.981627 6.106686 7.175361 1.091677 2.157889 11 H 4.277427 4.943044 5.213860 2.154914 1.091077 12 H 5.033726 3.941810 6.257074 3.406401 3.887734 13 H 6.270779 5.733690 7.584241 2.162070 3.411348 14 C 2.822120 1.438067 3.762965 4.298935 3.810204 15 C 1.877050 2.687182 2.623535 3.787302 2.497670 16 H 3.358380 2.084208 3.954898 4.762313 4.227884 17 H 3.456978 1.839272 4.370723 5.012084 4.707748 18 H 2.485136 2.997926 2.726408 4.367865 3.135823 19 H 2.472056 3.668261 3.007508 4.015045 2.625101 6 7 8 9 10 6 C 0.000000 7 C 1.414847 0.000000 8 C 2.439723 1.404838 0.000000 9 C 2.815336 2.430697 1.396017 0.000000 10 H 3.419664 3.894725 3.407159 2.160898 0.000000 11 H 2.165375 3.421524 3.886622 3.407495 2.476981 12 H 3.429269 2.165915 1.092037 2.157698 4.307675 13 H 3.906458 3.418826 2.159466 1.091166 2.490772 14 C 2.533650 1.498248 2.504853 3.792490 5.390135 15 C 1.489148 2.535456 3.815839 4.304116 4.654810 16 H 2.983538 2.156950 3.087586 4.306480 5.824750 17 H 3.506149 2.306295 2.891552 4.270859 6.090550 18 H 2.166850 2.982699 4.263873 4.825519 5.221404 19 H 2.169572 3.455989 4.602361 4.825159 4.689368 11 12 13 14 15 11 H 0.000000 12 H 4.978631 0.000000 13 H 4.307089 2.484133 0.000000 14 C 4.693240 2.704760 4.662765 0.000000 15 C 2.699422 4.698185 5.395232 2.964263 0.000000 16 H 5.038933 3.245984 5.155609 1.117405 3.216715 17 H 5.644565 2.689467 4.980898 1.104368 3.976388 18 H 3.293173 5.069883 5.897216 3.139418 1.114585 19 H 2.370085 5.569996 5.893656 4.049372 1.110479 16 17 18 19 16 H 0.000000 17 H 1.810167 0.000000 18 H 2.990050 4.201749 0.000000 19 H 4.320403 5.035331 1.773597 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 16 0 2.012270 -0.278040 -0.534448 2 8 0 1.526035 1.293007 -0.145012 3 8 0 3.275656 -0.543197 0.145651 4 6 0 -2.956164 -1.014171 -0.168740 5 6 0 -1.674891 -1.510282 0.080854 6 6 0 -0.587928 -0.635153 0.242050 7 6 0 -0.813253 0.759986 0.174156 8 6 0 -2.106618 1.247349 -0.077347 9 6 0 -3.172982 0.363802 -0.253633 10 1 0 -3.791252 -1.706403 -0.292025 11 1 0 -1.520663 -2.587575 0.158963 12 1 0 -2.278546 2.324018 -0.138742 13 1 0 -4.173288 0.749358 -0.457047 14 6 0 0.293363 1.730965 0.452273 15 6 0 0.762770 -1.195006 0.524437 16 1 0 0.447863 1.836204 1.553930 17 1 0 0.378289 2.724912 -0.021526 18 1 0 1.036649 -1.094938 1.600205 19 1 0 0.825310 -2.280350 0.297984 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3501287 0.6870542 0.5589797 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5830918546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002427 -0.001066 0.004419 Ang= -0.59 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) = -0.670954289320E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.015962113 -0.002957723 0.021445421 2 8 0.010933594 -0.003516920 -0.005573625 3 8 0.003057172 0.000275443 -0.001932850 4 6 -0.000402453 -0.001862746 0.000226577 5 6 -0.000807512 -0.000319355 -0.001660066 6 6 0.002421488 0.002275789 0.003796383 7 6 -0.005079250 0.005181925 0.000622576 8 6 0.003140291 -0.000390416 -0.000999451 9 6 -0.000858901 0.001400578 -0.000648644 10 1 0.000886978 0.000713202 0.000055081 11 1 0.000014243 0.001071872 -0.000403792 12 1 0.000376724 -0.001364104 0.000283959 13 1 0.001110675 -0.000499218 0.000512460 14 6 0.020806165 -0.017648762 0.001628315 15 6 0.000321821 0.006036339 -0.010189832 16 1 0.000423471 -0.001255748 -0.003700408 17 1 -0.021504037 0.008056832 0.000153893 18 1 -0.000461209 0.000373135 -0.005132397 19 1 0.001582855 0.004429876 0.001516399 ------------------------------------------------------------------- Cartesian Forces: Max 0.021504037 RMS 0.006605646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029482748 RMS 0.008874883 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 8 DE= -9.97D-03 DEPred=-1.05D-02 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 3.5676D-01 9.1639D-01 Trust test= 9.45D-01 RLast= 3.05D-01 DXMaxT set to 3.57D-01 ITU= 1 0 -1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00357 0.00453 0.01301 0.01590 0.01738 Eigenvalues --- 0.02011 0.02057 0.02060 0.02061 0.02073 Eigenvalues --- 0.02078 0.02084 0.04456 0.04949 0.06119 Eigenvalues --- 0.08967 0.11048 0.15448 0.15982 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16491 0.18292 Eigenvalues --- 0.21977 0.22045 0.22613 0.24485 0.24973 Eigenvalues --- 0.25258 0.28754 0.30628 0.34587 0.36864 Eigenvalues --- 0.37229 0.37229 0.37231 0.37251 0.37361 Eigenvalues --- 0.39249 0.40840 0.41398 0.43721 0.45170 Eigenvalues --- 0.45357 0.45485 0.59759 0.86801 1.07264 Eigenvalues --- 3.38120 RFO step: Lambda=-1.62905418D-02 EMin= 3.56963555D-03 Quartic linear search produced a step of 0.38395. Iteration 1 RMS(Cart)= 0.11355775 RMS(Int)= 0.02204671 Iteration 2 RMS(Cart)= 0.01727056 RMS(Int)= 0.00384973 Iteration 3 RMS(Cart)= 0.00116645 RMS(Int)= 0.00379958 Iteration 4 RMS(Cart)= 0.00001921 RMS(Int)= 0.00379958 Iteration 5 RMS(Cart)= 0.00000048 RMS(Int)= 0.00379958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19373 -0.00525 -0.00729 -0.00773 -0.01502 3.17872 R2 2.75731 0.00165 -0.00060 -0.00032 -0.00092 2.75639 R3 2.71755 -0.02948 -0.01554 -0.03747 -0.04770 2.66985 R4 3.47572 0.02009 0.05428 0.24447 0.29247 3.76819 R5 2.63891 0.00049 -0.00094 -0.00306 -0.00404 2.63488 R6 2.64091 0.00285 0.00045 0.00196 0.00241 2.64332 R7 2.06297 -0.00114 -0.00076 0.00229 0.00154 2.06451 R8 2.65459 -0.00072 0.00217 0.00168 0.00380 2.65839 R9 2.06184 -0.00109 -0.00080 0.00225 0.00145 2.06329 R10 2.67367 -0.01556 0.00714 -0.01890 -0.01176 2.66192 R11 2.81408 -0.00580 0.00411 -0.02736 -0.02326 2.79082 R12 2.65476 -0.00499 0.00384 -0.00811 -0.00423 2.65053 R13 2.83128 -0.01007 0.04422 0.00070 0.04491 2.87619 R14 2.63809 0.00069 0.00044 -0.00129 -0.00081 2.63728 R15 2.06365 -0.00141 -0.00084 0.00142 0.00058 2.06423 R16 2.06200 -0.00129 -0.00083 0.00166 0.00083 2.06283 R17 2.11159 -0.00371 0.00065 0.00295 0.00361 2.11520 R18 2.08695 0.00280 0.01168 -0.04474 -0.02844 2.05851 R19 2.10626 -0.00504 -0.00117 0.01115 0.00998 2.11624 R20 2.09850 -0.00460 -0.00136 0.00015 -0.00120 2.09730 A1 1.88666 0.00132 0.00312 -0.00418 -0.00107 1.88559 A2 2.24647 -0.02022 -0.00920 -0.03985 -0.03978 2.20669 A3 2.73558 -0.01398 -0.01300 -0.00508 -0.03822 2.69736 A4 2.09845 -0.00060 -0.00008 -0.00209 -0.00228 2.09617 A5 2.09068 0.00033 -0.00012 0.00082 0.00074 2.09141 A6 2.09404 0.00028 0.00019 0.00123 0.00147 2.09551 A7 2.10498 -0.00345 0.00223 -0.00165 0.00034 2.10533 A8 2.08664 0.00183 -0.00158 0.00049 -0.00109 2.08555 A9 2.09153 0.00164 -0.00066 0.00100 0.00034 2.09187 A10 2.07780 0.00255 -0.00096 0.00202 0.00092 2.07872 A11 2.08218 0.01483 -0.00399 0.01780 0.01382 2.09600 A12 2.12265 -0.01720 0.00488 -0.02021 -0.01530 2.10735 A13 2.09128 0.00572 -0.00337 0.00452 0.00069 2.09197 A14 2.10890 -0.01967 0.00096 -0.01969 -0.01915 2.08975 A15 2.08105 0.01418 0.00245 0.01829 0.02034 2.10139 A16 2.10167 -0.00369 0.00238 -0.00078 0.00153 2.10321 A17 2.09099 0.00160 -0.00120 -0.00171 -0.00300 2.08799 A18 2.09052 0.00209 -0.00118 0.00243 0.00115 2.09167 A19 2.09195 -0.00056 -0.00002 -0.00120 -0.00127 2.09068 A20 2.09666 0.00027 -0.00015 0.00049 0.00031 2.09697 A21 2.09458 0.00030 0.00018 0.00072 0.00087 2.09546 A22 1.93761 -0.01645 -0.00226 -0.04338 -0.04520 1.89241 A23 1.89616 -0.00691 0.00327 0.00448 0.00482 1.90098 A24 1.92429 0.01174 0.00542 0.04097 0.04446 1.96875 A25 2.16571 -0.01574 -0.02796 -0.15293 -0.17995 1.98576 A26 1.90454 0.00182 -0.00555 -0.00417 -0.02638 1.87815 A27 1.95212 0.00031 -0.00224 -0.00454 -0.00678 1.94534 A28 1.96044 0.00337 0.00142 0.01647 0.01790 1.97834 A29 1.84495 -0.00074 -0.00435 -0.03210 -0.03642 1.80853 D1 -2.15597 -0.02634 0.02138 -0.11309 -0.08167 -2.23764 D2 -2.90687 0.01797 0.05082 0.19032 0.23110 -2.67577 D3 -0.44634 -0.01501 -0.00839 -0.20035 -0.21468 -0.66102 D4 1.67246 -0.01531 -0.00095 -0.17382 -0.18512 1.48734 D5 -0.00636 0.00136 0.00069 0.00597 0.00667 0.00031 D6 3.12655 0.00311 -0.00248 -0.01421 -0.01679 3.10976 D7 3.14137 -0.00035 0.00200 0.01252 0.01454 -3.12728 D8 -0.00891 0.00140 -0.00117 -0.00766 -0.00892 -0.01783 D9 -0.00917 -0.00117 0.00226 0.01641 0.01870 0.00953 D10 3.13262 -0.00109 0.00085 0.00369 0.00446 3.13708 D11 3.12627 0.00055 0.00095 0.00984 0.01081 3.13708 D12 -0.01512 0.00063 -0.00047 -0.00288 -0.00343 -0.01855 D13 0.02148 0.00095 -0.00522 -0.03502 -0.04037 -0.01889 D14 3.12809 0.00644 -0.00757 -0.04773 -0.05562 3.07247 D15 -3.11141 -0.00080 -0.00204 -0.01478 -0.01682 -3.12823 D16 -0.00480 0.00469 -0.00439 -0.02749 -0.03206 -0.03686 D17 -0.02126 -0.00345 0.00690 0.04200 0.04895 0.02769 D18 3.05273 0.00099 0.00771 0.09677 0.10392 -3.12653 D19 -3.12702 -0.00975 0.00946 0.05421 0.06368 -3.06334 D20 -0.05303 -0.00531 0.01027 0.10898 0.11866 0.06562 D21 -1.78833 -0.00438 -0.01385 0.09972 0.08591 -1.70242 D22 0.28307 -0.00281 -0.02000 0.06680 0.04683 0.32990 D23 1.31734 0.00169 -0.01637 0.08716 0.07076 1.38811 D24 -2.89443 0.00326 -0.02252 0.05424 0.03168 -2.86275 D25 0.00608 0.00358 -0.00397 -0.02036 -0.02431 -0.01823 D26 -3.13188 0.00183 -0.00136 0.00057 -0.00069 -3.13257 D27 -3.06899 0.00052 -0.00472 -0.07278 -0.07812 3.13608 D28 0.07624 -0.00123 -0.00211 -0.05186 -0.05449 0.02174 D29 0.72362 -0.01973 0.00141 0.07283 0.07077 0.79439 D30 -1.37860 -0.00808 -0.00479 0.06843 0.06612 -1.31248 D31 2.59784 -0.00822 0.03205 0.19403 0.22709 2.82492 D32 -2.48518 -0.01563 0.00199 0.12677 0.12528 -2.35990 D33 1.69578 -0.00397 -0.00421 0.12237 0.12063 1.81641 D34 -0.61097 -0.00411 0.03263 0.24797 0.28160 -0.32937 D35 0.00924 -0.00127 -0.00064 -0.00902 -0.00977 -0.00053 D36 -3.13255 -0.00135 0.00077 0.00369 0.00446 -3.12810 D37 -3.13598 0.00048 -0.00324 -0.02995 -0.03345 3.11375 D38 0.00541 0.00040 -0.00183 -0.01724 -0.01923 -0.01382 Item Value Threshold Converged? Maximum Force 0.029483 0.000450 NO RMS Force 0.008875 0.000300 NO Maximum Displacement 0.504107 0.001800 NO RMS Displacement 0.116176 0.001200 NO Predicted change in Energy=-1.171839D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.958518 -0.432418 -0.490367 2 8 0 1.554574 1.186716 -0.278928 3 8 0 3.355888 -0.602862 -0.108438 4 6 0 -2.923250 -0.929911 -0.243731 5 6 0 -1.669326 -1.468640 0.041863 6 6 0 -0.566307 -0.629064 0.281522 7 6 0 -0.738884 0.766949 0.206745 8 6 0 -2.006223 1.300084 -0.070564 9 6 0 -3.095700 0.457257 -0.294952 10 1 0 -3.773872 -1.593850 -0.414500 11 1 0 -1.552382 -2.552133 0.108897 12 1 0 -2.134108 2.382935 -0.136085 13 1 0 -4.076124 0.879788 -0.522631 14 6 0 0.449171 1.688230 0.444012 15 6 0 0.735497 -1.209150 0.668648 16 1 0 0.728060 1.766754 1.525177 17 1 0 0.302679 2.699725 0.067144 18 1 0 0.884002 -1.178475 1.778199 19 1 0 0.827286 -2.287425 0.422380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.682104 0.000000 3 O 1.458617 2.544875 0.000000 4 C 4.913246 4.953005 6.289105 0.000000 5 C 3.810286 4.188957 5.101465 1.394316 0.000000 6 C 2.647494 2.847683 3.941620 2.433430 1.406761 7 C 3.033220 2.381603 4.329305 2.802449 2.427091 8 C 4.347065 3.568690 5.689892 2.417396 2.791411 9 C 5.135644 4.707167 6.540767 1.398784 2.420138 10 H 5.849357 6.011844 7.204804 1.092490 2.157094 11 H 4.144723 4.876738 5.285641 2.152958 1.091845 12 H 4.980092 3.880428 6.249465 3.407239 3.883596 13 H 6.175745 5.644320 7.589770 2.163773 3.409757 14 C 2.765564 1.412825 3.742100 4.324451 3.823033 15 C 1.855373 2.703509 2.799624 3.781116 2.498674 16 H 3.226887 2.067453 3.897339 4.871663 4.291323 17 H 3.586494 1.994042 4.501111 4.865955 4.611368 18 H 2.618698 3.205553 3.162427 4.318003 3.101378 19 H 2.356660 3.618071 3.084371 4.043892 2.654858 6 7 8 9 10 6 C 0.000000 7 C 1.408626 0.000000 8 C 2.432887 1.402599 0.000000 9 C 2.812516 2.429443 1.395589 0.000000 10 H 3.421072 3.894929 3.408479 2.163619 0.000000 11 H 2.168026 3.418721 3.883008 3.406076 2.475332 12 H 3.421189 2.162312 1.092343 2.158271 4.310586 13 H 3.904115 3.417878 2.159977 1.091604 2.494381 14 C 2.535242 1.522014 2.538584 3.824588 5.416935 15 C 1.476841 2.508410 3.789422 4.287600 4.653559 16 H 2.993661 2.211288 3.200074 4.432696 5.943349 17 H 3.447018 2.199992 2.703514 4.087635 5.940121 18 H 2.155293 2.981258 4.232562 4.776150 5.164906 19 H 2.170737 3.439271 4.598041 4.841246 4.727797 11 12 13 14 15 11 H 0.000000 12 H 4.975270 0.000000 13 H 4.306528 2.486019 0.000000 14 C 4.700978 2.737235 4.697474 0.000000 15 C 2.711331 4.667473 5.379080 2.920146 0.000000 16 H 5.085178 3.366226 5.297207 1.119313 3.096724 17 H 5.570009 2.465683 4.778485 1.089317 3.978497 18 H 3.257218 5.045504 5.842355 3.191729 1.119865 19 H 2.414779 5.558236 5.913350 3.993654 1.109842 16 17 18 19 16 H 0.000000 17 H 1.782482 0.000000 18 H 2.960188 4.278561 0.000000 19 H 4.202662 5.027232 1.752493 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 16 0 1.941943 -0.333688 -0.456766 2 8 0 1.477010 1.268755 -0.243493 3 8 0 3.342097 -0.453542 -0.065911 4 6 0 -2.919618 -1.012015 -0.244435 5 6 0 -1.648553 -1.504907 0.048084 6 6 0 -0.578946 -0.625877 0.297535 7 6 0 -0.802527 0.763027 0.225530 8 6 0 -2.086847 1.249806 -0.058810 9 6 0 -3.142902 0.367982 -0.292908 10 1 0 -3.743957 -1.706412 -0.422801 11 1 0 -1.492070 -2.583537 0.112851 12 1 0 -2.254249 2.327387 -0.122140 13 1 0 -4.136748 0.754686 -0.525997 14 6 0 0.349049 1.726855 0.473392 15 6 0 0.740823 -1.158638 0.691788 16 1 0 0.617670 1.812318 1.556628 17 1 0 0.167757 2.733395 0.098397 18 1 0 0.880732 -1.125897 1.802396 19 1 0 0.874051 -2.232024 0.443107 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3533093 0.6962929 0.5686358 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1029060137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004480 -0.001647 -0.000399 Ang= 0.55 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) = -0.686173144497E-01 A.U. after 17 cycles NFock= 16 Conv=0.91D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001077563 0.000680888 0.002848230 2 8 0.012115388 0.012141814 -0.008698698 3 8 -0.008813873 -0.001783765 0.007227917 4 6 -0.001649880 -0.001029003 0.000213696 5 6 0.000521583 -0.002006835 0.001268150 6 6 -0.008309129 0.001439457 0.003854056 7 6 0.001708113 0.007496993 0.006700254 8 6 0.003004998 0.001733227 -0.002432759 9 6 -0.000859569 0.001067349 -0.001262487 10 1 0.001213290 0.001131523 -0.000161884 11 1 0.000307061 0.001494656 -0.000827321 12 1 -0.000227784 -0.001322268 0.000880253 13 1 0.001286155 -0.000629552 0.000860669 14 6 -0.009394008 -0.022231504 0.010711394 15 6 0.011400692 -0.006715070 -0.003634192 16 1 -0.002579933 -0.003138419 -0.004552028 17 1 -0.000290020 0.006935352 -0.005643751 18 1 0.004771639 0.006037617 -0.011159847 19 1 -0.003127159 -0.001302460 0.003808349 ------------------------------------------------------------------- Cartesian Forces: Max 0.022231504 RMS 0.005860244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021326171 RMS 0.006137584 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.52D-03 DEPred=-1.17D-02 R= 1.30D-01 Trust test= 1.30D-01 RLast= 7.15D-01 DXMaxT set to 3.57D-01 ITU= 0 1 0 -1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.00666 0.01349 0.01412 0.01596 Eigenvalues --- 0.02058 0.02060 0.02062 0.02074 0.02078 Eigenvalues --- 0.02085 0.03989 0.04450 0.05493 0.07578 Eigenvalues --- 0.09004 0.10840 0.15886 0.15993 0.15996 Eigenvalues --- 0.15999 0.16008 0.16056 0.17699 0.20656 Eigenvalues --- 0.21998 0.22598 0.22860 0.24569 0.24986 Eigenvalues --- 0.26513 0.29151 0.31202 0.34131 0.36804 Eigenvalues --- 0.37229 0.37230 0.37231 0.37320 0.37349 Eigenvalues --- 0.39358 0.40807 0.41355 0.43701 0.45083 Eigenvalues --- 0.45326 0.45487 0.58207 0.84684 0.94158 Eigenvalues --- 3.07789 RFO step: Lambda=-9.97681297D-03 EMin= 3.72870806D-03 Quartic linear search produced a step of -0.45153. Iteration 1 RMS(Cart)= 0.10790305 RMS(Int)= 0.01005000 Iteration 2 RMS(Cart)= 0.01178143 RMS(Int)= 0.00185961 Iteration 3 RMS(Cart)= 0.00022304 RMS(Int)= 0.00185316 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00185316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17872 -0.00258 0.00678 -0.02078 -0.01400 3.16472 R2 2.75639 -0.00634 0.00042 0.00088 0.00130 2.75768 R3 2.66985 -0.00801 0.02154 0.00088 0.01956 2.68942 R4 3.76819 0.00001 -0.13206 0.13560 0.00656 3.77475 R5 2.63488 0.00137 0.00182 -0.00395 -0.00212 2.63276 R6 2.64332 0.00148 -0.00109 0.00067 -0.00046 2.64286 R7 2.06451 -0.00161 -0.00069 -0.00566 -0.00636 2.05815 R8 2.65839 -0.00067 -0.00172 0.00037 -0.00130 2.65709 R9 2.06329 -0.00150 -0.00066 -0.00536 -0.00601 2.05727 R10 2.66192 -0.00033 0.00531 -0.01556 -0.01021 2.65171 R11 2.79082 0.00940 0.01050 -0.01464 -0.00414 2.78669 R12 2.65053 -0.00309 0.00191 -0.01437 -0.01246 2.63806 R13 2.87619 -0.01202 -0.02028 0.00244 -0.01784 2.85835 R14 2.63728 0.00003 0.00037 -0.00130 -0.00098 2.63630 R15 2.06423 -0.00134 -0.00026 -0.00660 -0.00686 2.05736 R16 2.06283 -0.00158 -0.00037 -0.00626 -0.00664 2.05620 R17 2.11520 -0.00526 -0.00163 -0.01846 -0.02009 2.09511 R18 2.05851 0.01507 0.01284 -0.00222 0.00883 2.06734 R19 2.11624 -0.01026 -0.00451 -0.01509 -0.01959 2.09664 R20 2.09730 0.00016 0.00054 -0.00957 -0.00903 2.08827 A1 1.88559 0.00190 0.00048 -0.00172 -0.00124 1.88436 A2 2.20669 -0.02133 0.01796 -0.04292 -0.02816 2.17853 A3 2.69736 -0.01763 0.01726 -0.06096 -0.03444 2.66292 A4 2.09617 0.00053 0.00103 -0.00610 -0.00501 2.09117 A5 2.09141 -0.00005 -0.00033 0.00372 0.00334 2.09476 A6 2.09551 -0.00045 -0.00066 0.00244 0.00174 2.09725 A7 2.10533 -0.00132 -0.00015 -0.00036 -0.00039 2.10493 A8 2.08555 0.00110 0.00049 0.00169 0.00208 2.08763 A9 2.09187 0.00031 -0.00015 -0.00103 -0.00129 2.09057 A10 2.07872 -0.00075 -0.00041 0.00534 0.00493 2.08365 A11 2.09600 0.00471 -0.00624 0.00701 0.00050 2.09650 A12 2.10735 -0.00375 0.00691 -0.01104 -0.00441 2.10295 A13 2.09197 0.00347 -0.00031 -0.00388 -0.00399 2.08798 A14 2.08975 -0.00838 0.00865 0.01677 0.02543 2.11519 A15 2.10139 0.00490 -0.00918 -0.01292 -0.02208 2.07931 A16 2.10321 -0.00207 -0.00069 0.00590 0.00525 2.10845 A17 2.08799 0.00123 0.00135 -0.00536 -0.00404 2.08395 A18 2.09167 0.00091 -0.00052 -0.00037 -0.00092 2.09074 A19 2.09068 0.00025 0.00057 -0.00122 -0.00064 2.09003 A20 2.09697 -0.00015 -0.00014 0.00030 0.00015 2.09712 A21 2.09546 -0.00009 -0.00039 0.00099 0.00058 2.09603 A22 1.89241 0.00585 0.02041 0.01251 0.03312 1.92553 A23 1.90098 -0.00526 -0.00218 0.00541 0.00482 1.90580 A24 1.96875 -0.00696 -0.02008 0.00368 -0.01619 1.95256 A25 1.98576 0.00251 0.08125 -0.09061 -0.01047 1.97529 A26 1.87815 0.00667 0.01191 -0.01816 0.00085 1.87900 A27 1.94534 0.00633 0.00306 -0.01454 -0.01149 1.93385 A28 1.97834 -0.00273 -0.00808 0.01083 0.00273 1.98107 A29 1.80853 0.00051 0.01645 -0.02102 -0.00461 1.80392 D1 -2.23764 0.00985 0.03687 0.18537 0.21608 -2.02156 D2 -2.67577 0.01534 -0.10435 0.30363 0.20545 -2.47032 D3 -0.66102 0.01068 0.09693 -0.06857 0.03166 -0.62937 D4 1.48734 0.00254 0.08359 -0.05286 0.03600 1.52335 D5 0.00031 0.00059 -0.00301 0.00451 0.00156 0.00187 D6 3.10976 0.00366 0.00758 0.01521 0.02287 3.13262 D7 -3.12728 -0.00122 -0.00657 -0.00091 -0.00744 -3.13472 D8 -0.01783 0.00185 0.00403 0.00979 0.01386 -0.00396 D9 0.00953 -0.00178 -0.00844 0.00321 -0.00520 0.00433 D10 3.13708 -0.00053 -0.00201 0.00875 0.00674 -3.13937 D11 3.13708 0.00004 -0.00488 0.00865 0.00383 3.14091 D12 -0.01855 0.00129 0.00155 0.01420 0.01577 -0.00279 D13 -0.01889 0.00272 0.01823 -0.01348 0.00471 -0.01418 D14 3.07247 0.00752 0.02511 0.01583 0.04105 3.11352 D15 -3.12823 -0.00038 0.00759 -0.02427 -0.01669 3.13826 D16 -0.03686 0.00442 0.01448 0.00504 0.01964 -0.01722 D17 0.02769 -0.00474 -0.02210 0.01464 -0.00745 0.02024 D18 -3.12653 -0.00578 -0.04692 0.01144 -0.03555 3.12111 D19 -3.06334 -0.00982 -0.02875 -0.01540 -0.04406 -3.10740 D20 0.06562 -0.01086 -0.05358 -0.01860 -0.07216 -0.00654 D21 -1.70242 -0.01054 -0.03879 -0.14775 -0.18650 -1.88892 D22 0.32990 -0.00739 -0.02114 -0.17723 -0.19830 0.13160 D23 1.38811 -0.00557 -0.03195 -0.11747 -0.14949 1.23862 D24 -2.86275 -0.00242 -0.01431 -0.14694 -0.16129 -3.02404 D25 -0.01823 0.00363 0.01098 -0.00709 0.00392 -0.01430 D26 -3.13257 0.00067 0.00031 -0.01434 -0.01396 3.13666 D27 3.13608 0.00477 0.03527 -0.00408 0.03110 -3.11601 D28 0.02174 0.00181 0.02461 -0.01133 0.01322 0.03496 D29 0.79439 -0.00918 -0.03195 -0.00894 -0.03880 0.75559 D30 -1.31248 -0.00214 -0.02985 -0.02669 -0.05720 -1.36968 D31 2.82492 -0.00754 -0.10254 0.06607 -0.03781 2.78712 D32 -2.35990 -0.01023 -0.05657 -0.01209 -0.06663 -2.42653 D33 1.81641 -0.00320 -0.05447 -0.02984 -0.08503 1.73138 D34 -0.32937 -0.00859 -0.12715 0.06292 -0.06564 -0.39501 D35 -0.00053 -0.00035 0.00441 -0.00192 0.00246 0.00193 D36 -3.12810 -0.00160 -0.00201 -0.00746 -0.00947 -3.13757 D37 3.11375 0.00262 0.01511 0.00527 0.02036 3.13411 D38 -0.01382 0.00137 0.00868 -0.00027 0.00843 -0.00538 Item Value Threshold Converged? Maximum Force 0.021326 0.000450 NO RMS Force 0.006138 0.000300 NO Maximum Displacement 0.687612 0.001800 NO RMS Displacement 0.110904 0.001200 NO Predicted change in Energy=-9.299398D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.004899 -0.406267 -0.458380 2 8 0 1.597548 1.207565 -0.273409 3 8 0 3.256188 -0.639332 0.255431 4 6 0 -2.940915 -0.929124 -0.210939 5 6 0 -1.681749 -1.476587 0.025244 6 6 0 -0.565923 -0.645035 0.226469 7 6 0 -0.726289 0.747876 0.170642 8 6 0 -1.992812 1.288192 -0.059141 9 6 0 -3.098860 0.459893 -0.250964 10 1 0 -3.799910 -1.582078 -0.359178 11 1 0 -1.564088 -2.558177 0.064061 12 1 0 -2.113744 2.369499 -0.097116 13 1 0 -4.080122 0.893426 -0.432945 14 6 0 0.440589 1.680847 0.406948 15 6 0 0.755194 -1.235299 0.510784 16 1 0 0.671005 1.789005 1.486018 17 1 0 0.279516 2.683425 -0.000120 18 1 0 1.042103 -1.067627 1.569345 19 1 0 0.776869 -2.335692 0.411639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.674695 0.000000 3 O 1.459304 2.538068 0.000000 4 C 4.979526 5.016671 6.221379 0.000000 5 C 3.869218 4.248253 5.013701 1.393197 0.000000 6 C 2.671172 2.891818 3.822225 2.431587 1.406072 7 C 3.031024 2.410127 4.218016 2.804015 2.425342 8 C 4.360308 3.597652 5.600563 2.416285 2.783503 9 C 5.180889 4.755603 6.469262 1.398541 2.415461 10 H 5.923528 6.076349 7.145280 1.089126 2.155346 11 H 4.200158 4.928553 5.191690 2.150602 1.088663 12 H 4.979820 3.892924 6.165510 3.402658 3.872205 13 H 6.222326 5.688591 7.526264 2.160734 3.402807 14 C 2.748073 1.423178 3.651545 4.316052 3.823534 15 C 1.785591 2.700389 2.583670 3.778339 2.496530 16 H 3.221673 2.071747 3.754242 4.828442 4.281752 17 H 3.568354 1.997513 4.468400 4.844185 4.599229 18 H 2.340095 2.980060 2.609976 4.364977 3.157667 19 H 2.446972 3.701010 3.008165 4.023426 2.632900 6 7 8 9 10 6 C 0.000000 7 C 1.403223 0.000000 8 C 2.419701 1.396003 0.000000 9 C 2.804385 2.426886 1.395069 0.000000 10 H 3.417558 3.893140 3.405007 2.161672 0.000000 11 H 2.163983 3.412221 3.872149 3.400516 2.476046 12 H 3.404096 2.150903 1.088711 2.154233 4.304276 13 H 3.892465 3.410821 2.156950 1.088092 2.492404 14 C 2.540741 1.512574 2.508557 3.801483 5.405133 15 C 1.474652 2.498694 3.774170 4.278746 4.650383 16 H 3.006826 2.183253 3.119976 4.358385 5.895594 17 H 3.441621 2.187956 2.667140 4.052214 5.913134 18 H 2.137206 2.894759 4.172836 4.774349 5.237266 19 H 2.166957 3.438889 4.585336 4.824481 4.702021 11 12 13 14 15 11 H 0.000000 12 H 4.960856 0.000000 13 H 4.300117 2.481576 0.000000 14 C 4.701662 2.693128 4.665006 0.000000 15 C 2.707146 4.647033 5.366785 2.934904 0.000000 16 H 5.090736 3.255474 5.201701 1.108685 3.178770 17 H 5.556742 2.415709 4.732640 1.093988 3.980413 18 H 3.358549 4.954825 5.838843 3.044190 1.109496 19 H 2.377055 5.545566 5.893292 4.030595 1.105064 16 17 18 19 16 H 0.000000 17 H 1.778161 0.000000 18 H 2.881840 4.137045 0.000000 19 H 4.263640 5.060478 1.737418 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 16 0 1.972335 -0.307703 -0.492220 2 8 0 1.513917 1.289580 -0.284503 3 8 0 3.241391 -0.505509 0.200555 4 6 0 -2.948846 -0.999350 -0.177123 5 6 0 -1.668595 -1.506376 0.034721 6 6 0 -0.578378 -0.639722 0.228048 7 6 0 -0.786208 0.747477 0.189062 8 6 0 -2.073475 1.247050 -0.016349 9 6 0 -3.153887 0.383883 -0.200386 10 1 0 -3.787597 -1.679383 -0.319416 11 1 0 -1.514142 -2.583717 0.060564 12 1 0 -2.231173 2.323989 -0.041305 13 1 0 -4.151782 0.785880 -0.363329 14 6 0 0.352156 1.716861 0.417762 15 6 0 0.765947 -1.187910 0.486657 16 1 0 0.595109 1.822058 1.494372 17 1 0 0.151401 2.717413 0.023550 18 1 0 1.063048 -1.021130 1.542543 19 1 0 0.823023 -2.285915 0.375784 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3893234 0.7017337 0.5686645 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2756239366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002690 -0.000177 0.002026 Ang= -0.39 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) = -0.733864238529E-01 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.016383052 0.000551975 -0.018747772 2 8 0.000041871 0.010528273 -0.003583077 3 8 0.003120482 -0.000689065 0.002928350 4 6 -0.000974120 0.000023759 -0.000045699 5 6 0.000908100 -0.002056492 -0.000035701 6 6 -0.006638997 -0.003446401 -0.001321134 7 6 0.003692216 0.006814935 0.005985698 8 6 -0.004522016 0.003652032 -0.002584610 9 6 -0.001000797 0.000655248 -0.000337125 10 1 -0.000126338 0.000064742 -0.000120289 11 1 0.000212750 -0.000250395 -0.000063910 12 1 -0.001055498 0.001079458 -0.000043950 13 1 -0.000269276 0.000111429 0.000066757 14 6 -0.002859215 -0.016134768 0.004500560 15 6 -0.006898266 -0.001912075 0.014044208 16 1 0.000723476 -0.002433884 0.000050200 17 1 0.000312637 0.005777868 -0.004774531 18 1 -0.003054593 -0.002723875 0.007526467 19 1 0.002004529 0.000387236 -0.003444443 ------------------------------------------------------------------- Cartesian Forces: Max 0.018747772 RMS 0.005390373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062960305 RMS 0.012595941 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -4.77D-03 DEPred=-9.30D-03 R= 5.13D-01 TightC=F SS= 1.41D+00 RLast= 5.07D-01 DXNew= 6.0000D-01 1.5208D+00 Trust test= 5.13D-01 RLast= 5.07D-01 DXMaxT set to 6.00D-01 ITU= 1 0 1 0 -1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00389 0.00758 0.01343 0.01447 0.01591 Eigenvalues --- 0.02057 0.02060 0.02061 0.02073 0.02077 Eigenvalues --- 0.02083 0.04069 0.04536 0.05382 0.07049 Eigenvalues --- 0.09306 0.11248 0.15435 0.15947 0.16000 Eigenvalues --- 0.16000 0.16003 0.16045 0.16154 0.20626 Eigenvalues --- 0.22001 0.22621 0.24303 0.24783 0.24969 Eigenvalues --- 0.26766 0.28672 0.31195 0.35172 0.36784 Eigenvalues --- 0.37228 0.37229 0.37231 0.37296 0.37481 Eigenvalues --- 0.39597 0.40754 0.41479 0.43831 0.45291 Eigenvalues --- 0.45477 0.46126 0.66548 0.85576 0.94476 Eigenvalues --- 3.69286 RFO step: Lambda=-1.05017856D-02 EMin= 3.88876435D-03 Quartic linear search produced a step of -0.29946. Iteration 1 RMS(Cart)= 0.07320219 RMS(Int)= 0.00497859 Iteration 2 RMS(Cart)= 0.00673523 RMS(Int)= 0.00043123 Iteration 3 RMS(Cart)= 0.00007770 RMS(Int)= 0.00042788 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00042788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16472 0.00662 0.00419 0.00436 0.00855 3.17327 R2 2.75768 0.00422 -0.00039 -0.00061 -0.00100 2.75669 R3 2.68942 0.03973 -0.00586 0.00428 -0.00178 2.68764 R4 3.77475 -0.01277 -0.00196 -0.03831 -0.03985 3.73490 R5 2.63276 0.00031 0.00063 0.00525 0.00587 2.63863 R6 2.64286 -0.00101 0.00014 0.00513 0.00524 2.64810 R7 2.05815 0.00008 0.00190 -0.00336 -0.00146 2.05669 R8 2.65709 0.00158 0.00039 -0.00073 -0.00032 2.65677 R9 2.05727 0.00027 0.00180 -0.00284 -0.00104 2.05623 R10 2.65171 0.00989 0.00306 -0.00422 -0.00114 2.65056 R11 2.78669 -0.00193 0.00124 0.01269 0.01393 2.80061 R12 2.63806 0.00954 0.00373 0.00530 0.00904 2.64711 R13 2.85835 0.00913 0.00534 -0.04981 -0.04447 2.81388 R14 2.63630 0.00032 0.00029 0.00203 0.00231 2.63860 R15 2.05736 0.00119 0.00206 -0.00108 0.00097 2.05834 R16 2.05620 0.00028 0.00199 -0.00299 -0.00100 2.05520 R17 2.09511 -0.00004 0.00601 -0.01154 -0.00552 2.08959 R18 2.06734 0.00690 -0.00264 0.06736 0.06423 2.13157 R19 2.09664 0.00598 0.00587 -0.01171 -0.00585 2.09080 R20 2.08827 -0.00004 0.00270 -0.00537 -0.00266 2.08560 A1 1.88436 -0.00058 0.00037 0.00528 0.00565 1.89000 A2 2.17853 0.02953 0.00843 -0.01443 -0.00574 2.17278 A3 2.66292 0.03468 0.01031 0.00401 0.01243 2.67535 A4 2.09117 -0.00005 0.00150 0.00387 0.00531 2.09647 A5 2.09476 0.00017 -0.00100 -0.00059 -0.00160 2.09316 A6 2.09725 -0.00013 -0.00052 -0.00321 -0.00374 2.09351 A7 2.10493 0.00185 0.00012 -0.00837 -0.00825 2.09668 A8 2.08763 -0.00081 -0.00062 0.00642 0.00578 2.09341 A9 2.09057 -0.00107 0.00039 0.00214 0.00251 2.09309 A10 2.08365 0.00188 -0.00148 0.00549 0.00395 2.08760 A11 2.09650 -0.00910 -0.00015 0.02376 0.02347 2.11997 A12 2.10295 0.00714 0.00132 -0.02870 -0.02751 2.07543 A13 2.08798 -0.00843 0.00119 0.00563 0.00664 2.09462 A14 2.11519 0.02830 -0.00762 -0.01042 -0.01828 2.09691 A15 2.07931 -0.01992 0.00661 0.00599 0.01235 2.09166 A16 2.10845 0.00410 -0.00157 -0.00859 -0.01019 2.09826 A17 2.08395 -0.00110 0.00121 0.00880 0.00999 2.09394 A18 2.09074 -0.00302 0.00028 -0.00004 0.00021 2.09096 A19 2.09003 0.00055 0.00019 0.00241 0.00257 2.09261 A20 2.09712 -0.00027 -0.00004 -0.00122 -0.00124 2.09588 A21 2.09603 -0.00028 -0.00017 -0.00119 -0.00133 2.09470 A22 1.92553 0.06296 -0.00992 0.13299 0.12337 2.04890 A23 1.90580 -0.00647 -0.00144 -0.03985 -0.04218 1.86362 A24 1.95256 -0.01442 0.00485 -0.02375 -0.01902 1.93354 A25 1.97529 -0.01340 0.00313 -0.05133 -0.04712 1.92817 A26 1.87900 0.00505 -0.00025 0.04064 0.03902 1.91803 A27 1.93385 -0.00516 0.00344 0.00519 0.00856 1.94241 A28 1.98107 0.00230 -0.00082 0.00511 0.00423 1.98530 A29 1.80392 0.00008 0.00138 0.01385 0.01511 1.81902 D1 -2.02156 0.02003 -0.06471 0.23182 0.16854 -1.85302 D2 -2.47032 -0.01747 -0.06152 0.16536 0.10241 -2.36791 D3 -0.62937 -0.00599 -0.00948 0.00058 -0.00946 -0.63882 D4 1.52335 0.01316 -0.01078 0.03182 0.01959 1.54294 D5 0.00187 -0.00131 -0.00047 0.01012 0.00979 0.01166 D6 3.13262 -0.00453 -0.00685 0.03160 0.02489 -3.12567 D7 -3.13472 0.00110 0.00223 -0.00716 -0.00488 -3.13960 D8 -0.00396 -0.00212 -0.00415 0.01432 0.01023 0.00626 D9 0.00433 0.00239 0.00156 -0.00852 -0.00694 -0.00261 D10 -3.13937 0.00157 -0.00202 -0.00412 -0.00620 3.13762 D11 3.14091 -0.00002 -0.00115 0.00879 0.00774 -3.13454 D12 -0.00279 -0.00084 -0.00472 0.01319 0.00848 0.00569 D13 -0.01418 -0.00316 -0.00141 0.00876 0.00722 -0.00697 D14 3.11352 -0.01011 -0.01229 0.05404 0.04208 -3.12759 D15 3.13826 0.00006 0.00500 -0.01277 -0.00791 3.13036 D16 -0.01722 -0.00689 -0.00588 0.03250 0.02696 0.00973 D17 0.02024 0.00638 0.00223 -0.02905 -0.02696 -0.00672 D18 3.12111 0.00450 0.01064 0.00576 0.01605 3.13715 D19 -3.10740 0.01350 0.01319 -0.07493 -0.06134 3.11444 D20 -0.00654 0.01161 0.02161 -0.04012 -0.01833 -0.02487 D21 -1.88892 0.00907 0.05585 -0.01169 0.04417 -1.84475 D22 0.13160 0.00720 0.05938 0.01245 0.07194 0.20354 D23 1.23862 0.00199 0.04477 0.03438 0.07905 1.31766 D24 -3.02404 0.00012 0.04830 0.05852 0.10681 -2.91723 D25 -0.01430 -0.00540 -0.00118 0.03115 0.03010 0.01580 D26 3.13666 -0.00224 0.00418 0.00920 0.01345 -3.13307 D27 -3.11601 -0.00468 -0.00931 -0.00256 -0.01206 -3.12807 D28 0.03496 -0.00152 -0.00396 -0.02451 -0.02871 0.00625 D29 0.75559 0.02814 0.01162 0.01575 0.02776 0.78335 D30 -1.36968 0.00209 0.01713 -0.01044 0.00655 -1.36314 D31 2.78712 0.01620 0.01132 -0.00808 0.00324 2.79036 D32 -2.42653 0.02652 0.01995 0.05039 0.07057 -2.35596 D33 1.73138 0.00047 0.02546 0.02421 0.04936 1.78073 D34 -0.39501 0.01458 0.01966 0.02656 0.04605 -0.34896 D35 0.00193 0.00103 -0.00074 -0.01224 -0.01305 -0.01113 D36 -3.13757 0.00185 0.00284 -0.01663 -0.01379 3.13183 D37 3.13411 -0.00213 -0.00610 0.00984 0.00362 3.13773 D38 -0.00538 -0.00131 -0.00253 0.00545 0.00288 -0.00250 Item Value Threshold Converged? Maximum Force 0.062960 0.000450 NO RMS Force 0.012596 0.000300 NO Maximum Displacement 0.315299 0.001800 NO RMS Displacement 0.070987 0.001200 NO Predicted change in Energy=-7.069802D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.171748 -0.317180 -0.511131 2 8 0 1.643915 1.259442 -0.275684 3 8 0 3.282620 -0.568950 0.400242 4 6 0 -2.975255 -0.918606 -0.179365 5 6 0 -1.722830 -1.486545 0.062597 6 6 0 -0.599087 -0.663079 0.251448 7 6 0 -0.742534 0.730692 0.186937 8 6 0 -1.998326 1.294550 -0.072408 9 6 0 -3.114270 0.474069 -0.248769 10 1 0 -3.843317 -1.559139 -0.323240 11 1 0 -1.615466 -2.568660 0.101148 12 1 0 -2.107484 2.376748 -0.130257 13 1 0 -4.089365 0.915720 -0.440935 14 6 0 0.438617 1.614194 0.390770 15 6 0 0.746911 -1.234475 0.492663 16 1 0 0.682198 1.701823 1.465804 17 1 0 0.245892 2.637119 -0.043761 18 1 0 1.046958 -1.122630 1.551714 19 1 0 0.808575 -2.320586 0.306617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.679221 0.000000 3 O 1.458775 2.546615 0.000000 4 C 5.192632 5.107827 6.294379 0.000000 5 C 4.106619 4.357735 5.100051 1.396305 0.000000 6 C 2.894598 3.000835 3.885698 2.428388 1.405902 7 C 3.174646 2.487716 4.235143 2.799893 2.427464 8 C 4.492179 3.648078 5.620002 2.421547 2.797966 9 C 5.351346 4.822640 6.513778 1.401316 2.424265 10 H 6.144817 6.168985 7.230690 1.088354 2.156526 11 H 4.448262 5.041818 5.299014 2.156477 1.088111 12 H 5.070912 3.916953 6.165370 3.408048 3.887182 13 H 6.381732 5.745951 7.566900 2.162038 3.409531 14 C 2.747249 1.422235 3.585326 4.288898 3.793961 15 C 1.969567 2.759456 2.623221 3.795512 2.519547 16 H 3.194278 2.037984 3.613036 4.790636 4.233066 17 H 3.557421 1.976424 4.438213 4.799724 4.570753 18 H 2.483794 3.061047 2.575002 4.383658 3.165696 19 H 2.557457 3.722025 3.032803 4.064369 2.676413 6 7 8 9 10 6 C 0.000000 7 C 1.402618 0.000000 8 C 2.427975 1.400789 0.000000 9 C 2.805258 2.425042 1.396289 0.000000 10 H 3.414414 3.888247 3.407411 2.161247 0.000000 11 H 2.164915 3.413956 3.886013 3.409848 2.482450 12 H 3.414895 2.161759 1.089226 2.155887 4.305992 13 H 3.892819 3.410240 2.156796 1.087562 2.489843 14 C 2.506434 1.489040 2.501079 3.785750 5.377249 15 C 1.482021 2.484712 3.775129 4.286906 4.673467 16 H 2.951121 2.146732 3.117238 4.342846 5.857887 17 H 3.419421 2.159784 2.615305 4.001437 5.865860 18 H 2.147404 2.915425 4.213584 4.806975 5.255548 19 H 2.175290 3.424991 4.592556 4.848430 4.755694 11 12 13 14 15 11 H 0.000000 12 H 4.975208 0.000000 13 H 4.307544 2.481728 0.000000 14 C 4.668984 2.708429 4.656417 0.000000 15 C 2.741196 4.645055 5.374430 2.867114 0.000000 16 H 5.037715 3.284093 5.198214 1.105762 3.094032 17 H 5.530442 2.369315 4.681390 1.127978 3.940559 18 H 3.359114 5.002518 5.874294 3.034482 1.106402 19 H 2.445350 5.546099 5.917966 3.953030 1.103655 16 17 18 19 16 H 0.000000 17 H 1.828641 0.000000 18 H 2.849205 4.162086 0.000000 19 H 4.188014 5.001821 1.744188 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 16 0 2.106921 -0.259938 -0.554397 2 8 0 1.559302 1.299278 -0.256499 3 8 0 3.232805 -0.527232 0.333841 4 6 0 -3.026191 -0.949622 -0.181681 5 6 0 -1.762690 -1.506999 0.024629 6 6 0 -0.648704 -0.674041 0.229025 7 6 0 -0.813162 0.718841 0.215982 8 6 0 -2.080191 1.272705 -0.007802 9 6 0 -3.186264 0.442404 -0.199705 10 1 0 -3.886626 -1.597556 -0.337723 11 1 0 -1.639158 -2.588075 0.023277 12 1 0 -2.205763 2.354521 -0.025710 13 1 0 -4.170023 0.875965 -0.364130 14 6 0 0.357539 1.612117 0.436790 15 6 0 0.708394 -1.233446 0.433326 16 1 0 0.613447 1.665202 1.511222 17 1 0 0.144497 2.646811 0.041373 18 1 0 1.020203 -1.154753 1.491962 19 1 0 0.783442 -2.311234 0.207950 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3966415 0.6689702 0.5503710 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2671102590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.012740 0.003645 0.004867 Ang= -1.62 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) = -0.688561457119E-01 A.U. after 18 cycles NFock= 17 Conv=0.46D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.033455819 -0.014313072 0.030841253 2 8 0.000111838 -0.002484267 -0.012626563 3 8 0.005177970 -0.000435595 -0.003669307 4 6 0.001877456 0.000431741 -0.000055130 5 6 -0.000536881 0.000218540 -0.000846937 6 6 0.009726047 -0.004976011 -0.004095409 7 6 -0.000914424 -0.003154666 -0.004570680 8 6 -0.003488516 -0.000098916 0.000343540 9 6 0.000953286 -0.000331688 0.000607102 10 1 -0.000326337 -0.000140016 0.000210390 11 1 -0.000046844 0.000007589 0.000420357 12 1 -0.000253230 0.000191504 -0.000250804 13 1 -0.000297924 -0.000001944 -0.000142207 14 6 0.001531466 0.014267492 0.003479261 15 6 0.014242428 0.007848125 -0.012731718 16 1 0.000473890 0.001005057 0.002798518 17 1 0.003192327 -0.003900301 0.003939371 18 1 0.000349811 0.001064545 -0.000334392 19 1 0.001683455 0.004801884 -0.003316644 ------------------------------------------------------------------- Cartesian Forces: Max 0.033455819 RMS 0.007724530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110687721 RMS 0.021665750 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 DE= 4.53D-03 DEPred=-7.07D-03 R=-6.41D-01 Trust test=-6.41D-01 RLast= 3.43D-01 DXMaxT set to 3.00D-01 ITU= -1 1 0 1 0 -1 1 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66298. Iteration 1 RMS(Cart)= 0.04526325 RMS(Int)= 0.00220529 Iteration 2 RMS(Cart)= 0.00312769 RMS(Int)= 0.00009606 Iteration 3 RMS(Cart)= 0.00001573 RMS(Int)= 0.00009551 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17327 0.00115 -0.00567 0.00000 -0.00567 3.16760 R2 2.75669 0.00173 0.00066 0.00000 0.00066 2.75735 R3 2.68764 -0.05303 0.00118 0.00000 0.00123 2.68887 R4 3.73490 0.01723 0.02642 0.00000 0.02633 3.76123 R5 2.63863 0.00356 -0.00389 0.00000 -0.00389 2.63474 R6 2.64810 0.00680 -0.00348 0.00000 -0.00347 2.64463 R7 2.05669 0.00031 0.00097 0.00000 0.00097 2.05766 R8 2.65677 -0.00293 0.00021 0.00000 0.00021 2.65698 R9 2.05623 0.00000 0.00069 0.00000 0.00069 2.05692 R10 2.65056 -0.01419 0.00076 0.00000 0.00075 2.65131 R11 2.80061 0.00683 -0.00923 0.00000 -0.00923 2.79138 R12 2.64711 -0.00231 -0.00600 0.00000 -0.00600 2.64111 R13 2.81388 -0.01831 0.02948 0.00000 0.02948 2.84336 R14 2.63860 0.00155 -0.00153 0.00000 -0.00152 2.63708 R15 2.05834 0.00023 -0.00065 0.00000 -0.00065 2.05769 R16 2.05520 0.00029 0.00066 0.00000 0.00066 2.05586 R17 2.08959 0.00290 0.00366 0.00000 0.00366 2.09325 R18 2.13157 -0.00220 -0.04258 0.00000 -0.04249 2.08908 R19 2.09080 -0.00012 0.00388 0.00000 0.00388 2.09467 R20 2.08560 -0.00407 0.00177 0.00000 0.00177 2.08737 A1 1.89000 0.00583 -0.00374 0.00000 -0.00374 1.88626 A2 2.17278 -0.05384 0.00381 0.00000 0.00372 2.17650 A3 2.67535 -0.04995 -0.00824 0.00000 -0.00783 2.66752 A4 2.09647 0.00356 -0.00352 0.00000 -0.00351 2.09297 A5 2.09316 -0.00173 0.00106 0.00000 0.00106 2.09422 A6 2.09351 -0.00185 0.00248 0.00000 0.00248 2.09599 A7 2.09668 -0.00679 0.00547 0.00000 0.00547 2.10215 A8 2.09341 0.00340 -0.00383 0.00000 -0.00382 2.08959 A9 2.09309 0.00338 -0.00167 0.00000 -0.00165 2.09143 A10 2.08760 -0.00027 -0.00262 0.00000 -0.00260 2.08500 A11 2.11997 0.02716 -0.01556 0.00000 -0.01551 2.10446 A12 2.07543 -0.02704 0.01824 0.00000 0.01829 2.09372 A13 2.09462 0.01575 -0.00440 0.00000 -0.00436 2.09026 A14 2.09691 -0.06817 0.01212 0.00000 0.01219 2.10910 A15 2.09166 0.05241 -0.00819 0.00000 -0.00812 2.08354 A16 2.09826 -0.01289 0.00675 0.00000 0.00676 2.10502 A17 2.09394 0.00672 -0.00662 0.00000 -0.00661 2.08733 A18 2.09096 0.00615 -0.00014 0.00000 -0.00013 2.09083 A19 2.09261 0.00056 -0.00171 0.00000 -0.00170 2.09091 A20 2.09588 -0.00042 0.00082 0.00000 0.00082 2.09670 A21 2.09470 -0.00015 0.00088 0.00000 0.00088 2.09558 A22 2.04890 -0.11069 -0.08179 0.00000 -0.08188 1.96702 A23 1.86362 0.02063 0.02797 0.00000 0.02817 1.89179 A24 1.93354 0.02826 0.01261 0.00000 0.01264 1.94618 A25 1.92817 0.03106 0.03124 0.00000 0.03101 1.95918 A26 1.91803 -0.00856 -0.02587 0.00000 -0.02556 1.89246 A27 1.94241 0.00061 -0.00568 0.00000 -0.00566 1.93675 A28 1.98530 0.00258 -0.00280 0.00000 -0.00279 1.98251 A29 1.81902 0.00155 -0.01002 0.00000 -0.00999 1.80904 D1 -1.85302 -0.04484 -0.11174 0.00000 -0.11206 -1.96508 D2 -2.36791 0.02980 -0.06789 0.00000 -0.06758 -2.43549 D3 -0.63882 0.00198 0.00627 0.00000 0.00640 -0.63242 D4 1.54294 -0.02358 -0.01299 0.00000 -0.01269 1.53024 D5 0.01166 0.00234 -0.00649 0.00000 -0.00653 0.00513 D6 -3.12567 0.00470 -0.01650 0.00000 -0.01654 3.14098 D7 -3.13960 -0.00035 0.00323 0.00000 0.00322 -3.13638 D8 0.00626 0.00200 -0.00678 0.00000 -0.00679 -0.00053 D9 -0.00261 -0.00196 0.00460 0.00000 0.00459 0.00198 D10 3.13762 -0.00225 0.00411 0.00000 0.00413 -3.14144 D11 -3.13454 0.00073 -0.00513 0.00000 -0.00516 -3.13970 D12 0.00569 0.00044 -0.00562 0.00000 -0.00562 0.00007 D13 -0.00697 0.00172 -0.00478 0.00000 -0.00475 -0.01171 D14 -3.12759 0.01042 -0.02790 0.00000 -0.02797 3.12763 D15 3.13036 -0.00063 0.00524 0.00000 0.00527 3.13563 D16 0.00973 0.00807 -0.01787 0.00000 -0.01795 -0.00821 D17 -0.00672 -0.00625 0.01788 0.00000 0.01790 0.01118 D18 3.13715 0.00073 -0.01064 0.00000 -0.01054 3.12661 D19 3.11444 -0.01409 0.04067 0.00000 0.04057 -3.12817 D20 -0.02487 -0.00711 0.01215 0.00000 0.01213 -0.01274 D21 -1.84475 -0.00469 -0.02928 0.00000 -0.02929 -1.87404 D22 0.20354 -0.00055 -0.04769 0.00000 -0.04772 0.15582 D23 1.31766 0.00365 -0.05241 0.00000 -0.05238 1.26529 D24 -2.91723 0.00779 -0.07082 0.00000 -0.07081 -2.98804 D25 0.01580 0.00662 -0.01995 0.00000 -0.01998 -0.00419 D26 -3.13307 0.00403 -0.00892 0.00000 -0.00894 3.14117 D27 -3.12807 -0.00050 0.00800 0.00000 0.00807 -3.12000 D28 0.00625 -0.00309 0.01904 0.00000 0.01911 0.02536 D29 0.78335 -0.03509 -0.01841 0.00000 -0.01850 0.76485 D30 -1.36314 -0.00056 -0.00434 0.00000 -0.00432 -1.36746 D31 2.79036 -0.03003 -0.00215 0.00000 -0.00213 2.78822 D32 -2.35596 -0.02807 -0.04679 0.00000 -0.04684 -2.40280 D33 1.78073 0.00646 -0.03272 0.00000 -0.03266 1.74807 D34 -0.34896 -0.02301 -0.03053 0.00000 -0.03047 -0.37943 D35 -0.01113 -0.00241 0.00865 0.00000 0.00868 -0.00245 D36 3.13183 -0.00212 0.00914 0.00000 0.00914 3.14097 D37 3.13773 0.00017 -0.00240 0.00000 -0.00236 3.13537 D38 -0.00250 0.00046 -0.00191 0.00000 -0.00189 -0.00440 Item Value Threshold Converged? Maximum Force 0.110688 0.000450 NO RMS Force 0.021666 0.000300 NO Maximum Displacement 0.207372 0.001800 NO RMS Displacement 0.046599 0.001200 NO Predicted change in Energy=-8.887626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.062012 -0.377830 -0.477752 2 8 0 1.613899 1.224652 -0.275366 3 8 0 3.270384 -0.612410 0.305738 4 6 0 -2.953138 -0.925463 -0.200353 5 6 0 -1.696262 -1.479987 0.037736 6 6 0 -0.577684 -0.651261 0.234877 7 6 0 -0.732192 0.741988 0.176275 8 6 0 -1.995134 1.290507 -0.063372 9 6 0 -3.104583 0.464908 -0.250136 10 1 0 -3.815275 -1.574145 -0.347185 11 1 0 -1.582175 -2.561779 0.076378 12 1 0 -2.112000 2.372186 -0.107907 13 1 0 -4.083730 0.901317 -0.435540 14 6 0 0.439849 1.658242 0.401546 15 6 0 0.751956 -1.235332 0.504783 16 1 0 0.675006 1.759381 1.479262 17 1 0 0.268129 2.667778 -0.014949 18 1 0 1.043044 -1.086375 1.563909 19 1 0 0.787396 -2.331868 0.376446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.676220 0.000000 3 O 1.459126 2.540949 0.000000 4 C 5.052581 5.048411 6.251908 0.000000 5 C 3.950329 4.286056 5.048969 1.394246 0.000000 6 C 2.747835 2.929580 3.848916 2.430513 1.406012 7 C 3.080474 2.437435 4.227502 2.802649 2.426067 8 C 4.406302 3.615854 5.610973 2.418069 2.788403 9 C 5.239820 4.779323 6.489208 1.399480 2.418441 10 H 5.999227 6.108548 7.180377 1.088866 2.155748 11 H 4.284482 4.967462 5.234499 2.152591 1.088477 12 H 5.012160 3.902205 6.168385 3.404489 3.877279 13 H 6.277590 5.709044 7.544790 2.161175 3.405085 14 C 2.747757 1.422886 3.630009 4.306991 3.813635 15 C 1.848494 2.720864 2.601948 3.784304 2.504348 16 H 3.212688 2.060625 3.706553 4.815903 4.265492 17 H 3.564818 1.990358 4.458251 4.829318 4.589724 18 H 2.389291 3.008265 2.601669 4.371267 3.160369 19 H 2.484464 3.709016 3.021054 4.037606 2.647448 6 7 8 9 10 6 C 0.000000 7 C 1.403015 0.000000 8 C 2.422516 1.397614 0.000000 9 C 2.804691 2.426281 1.395483 0.000000 10 H 3.416506 3.891514 3.405833 2.161536 0.000000 11 H 2.164302 3.412818 3.876877 3.403700 2.478218 12 H 3.407765 2.154570 1.088884 2.154799 4.304872 13 H 3.892598 3.410646 2.156898 1.087914 2.491543 14 C 2.529221 1.504643 2.506097 3.796279 5.395833 15 C 1.477136 2.494075 3.774807 4.281777 4.658352 16 H 2.988130 2.170961 3.119168 4.353363 5.883106 17 H 3.434215 2.178503 2.649826 4.035237 5.897328 18 H 2.140656 2.901707 4.186662 4.785399 5.243421 19 H 2.169775 3.434794 4.588847 4.833431 4.720420 11 12 13 14 15 11 H 0.000000 12 H 4.965751 0.000000 13 H 4.302659 2.481635 0.000000 14 C 4.690724 2.698369 4.662233 0.000000 15 C 2.718669 4.646700 5.369668 2.912188 0.000000 16 H 5.073005 3.265278 5.200799 1.107700 3.150213 17 H 5.547993 2.400215 4.715502 1.105495 3.967175 18 H 3.358771 4.971008 5.850857 3.041029 1.108453 19 H 2.399534 5.547001 5.902598 4.005296 1.104589 16 17 18 19 16 H 0.000000 17 H 1.795383 0.000000 18 H 2.870705 4.145715 0.000000 19 H 4.238768 5.041754 1.739735 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 16 0 2.017881 -0.293272 -0.514820 2 8 0 1.529629 1.292448 -0.276458 3 8 0 3.243234 -0.509094 0.247400 4 6 0 -2.976179 -0.982312 -0.178420 5 6 0 -1.701517 -1.506637 0.031917 6 6 0 -0.603004 -0.651475 0.228987 7 6 0 -0.795878 0.737884 0.198480 8 6 0 -2.076463 1.256070 -0.013443 9 6 0 -3.165787 0.404093 -0.200206 10 1 0 -3.822510 -1.651457 -0.325384 11 1 0 -1.557736 -2.585443 0.048827 12 1 0 -2.223103 2.334795 -0.036208 13 1 0 -4.158908 0.816972 -0.363909 14 6 0 0.354114 1.681469 0.424565 15 6 0 0.745641 -1.203929 0.469577 16 1 0 0.601857 1.769303 1.500626 17 1 0 0.149270 2.693381 0.029353 18 1 0 1.047732 -1.066440 1.527172 19 1 0 0.808819 -2.296568 0.320365 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3928842 0.6897690 0.5620418 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5315977057 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: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004095 0.001209 0.001658 Ang= -0.52 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.008669 -0.002444 -0.003204 Ang= 1.10 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) = -0.754779491314E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9978 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 16 -0.003694147 -0.005959966 0.001677821 2 8 -0.000403708 0.005737135 -0.006622771 3 8 0.003166310 -0.000763566 0.000577095 4 6 -0.000003204 0.000185147 -0.000039208 5 6 0.000433378 -0.001279384 -0.000288143 6 6 -0.000200204 -0.004007366 -0.002308766 7 6 0.002600310 0.003509314 0.002407177 8 6 -0.004102868 0.002382952 -0.001608123 9 6 -0.000337288 0.000317515 -0.000020767 10 1 -0.000192425 -0.000003800 -0.000008710 11 1 0.000126629 -0.000155461 0.000104406 12 1 -0.000784218 0.000779127 -0.000117427 13 1 -0.000272766 0.000072509 -0.000003175 14 6 -0.001531832 -0.005935037 0.004008628 15 6 0.003285607 0.003421577 0.002111105 16 1 0.000653903 -0.001244945 0.000874037 17 1 0.001243998 0.002326419 -0.001736673 18 1 -0.001900789 -0.001464720 0.004470993 19 1 0.001913313 0.002082551 -0.003477498 ------------------------------------------------------------------- Cartesian Forces: Max 0.006622771 RMS 0.002492023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013630105 RMS 0.003427440 Search for a local minimum. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 12 ITU= 0 -1 1 0 1 0 -1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00388 0.00775 0.01411 0.01491 0.01594 Eigenvalues --- 0.02057 0.02060 0.02061 0.02073 0.02077 Eigenvalues --- 0.02083 0.03909 0.04659 0.05573 0.08642 Eigenvalues --- 0.09407 0.11254 0.15728 0.15983 0.16000 Eigenvalues --- 0.16000 0.16010 0.16129 0.17650 0.20844 Eigenvalues --- 0.22000 0.22639 0.24549 0.24957 0.25251 Eigenvalues --- 0.27950 0.29355 0.34323 0.35948 0.36844 Eigenvalues --- 0.37227 0.37229 0.37231 0.37309 0.37533 Eigenvalues --- 0.39605 0.40806 0.41519 0.43817 0.45285 Eigenvalues --- 0.45473 0.45896 0.72648 0.85564 0.94534 Eigenvalues --- 6.57656 RFO step: Lambda=-3.01682472D-03 EMin= 3.88421274D-03 Quartic linear search produced a step of -0.00297. Iteration 1 RMS(Cart)= 0.03321947 RMS(Int)= 0.00126606 Iteration 2 RMS(Cart)= 0.00124219 RMS(Int)= 0.00033072 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00033072 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16760 0.00601 -0.00001 0.00964 0.00963 3.17723 R2 2.75735 0.00305 0.00000 0.00255 0.00255 2.75990 R3 2.68887 -0.00038 0.00000 0.01437 0.01456 2.70342 R4 3.76123 0.00148 0.00004 -0.05623 -0.05677 3.70446 R5 2.63474 0.00217 -0.00001 0.00350 0.00347 2.63821 R6 2.64463 0.00265 -0.00001 0.00309 0.00307 2.64770 R7 2.05766 0.00016 0.00000 -0.00140 -0.00140 2.05626 R8 2.65698 -0.00024 0.00000 -0.00013 -0.00013 2.65685 R9 2.05692 0.00017 0.00000 -0.00133 -0.00133 2.05559 R10 2.65131 -0.00103 0.00000 0.01108 0.01111 2.66242 R11 2.79138 0.00194 -0.00001 0.01665 0.01663 2.80802 R12 2.64111 0.00476 -0.00001 0.01222 0.01223 2.65334 R13 2.84336 -0.00418 0.00004 0.00578 0.00583 2.84919 R14 2.63708 0.00098 0.00000 0.00190 0.00190 2.63898 R15 2.05769 0.00086 0.00000 0.00046 0.00046 2.05816 R16 2.05586 0.00028 0.00000 -0.00097 -0.00097 2.05489 R17 2.09325 0.00088 0.00001 -0.00138 -0.00138 2.09187 R18 2.08908 0.00248 -0.00006 0.02808 0.02880 2.11789 R19 2.09467 0.00358 0.00001 -0.00124 -0.00124 2.09343 R20 2.08737 -0.00160 0.00000 -0.00239 -0.00239 2.08498 A1 1.88626 0.00162 -0.00001 0.00775 0.00774 1.89400 A2 2.17650 -0.00583 0.00001 -0.03974 -0.03854 2.13796 A3 2.66752 -0.00427 -0.00001 0.00860 0.00853 2.67605 A4 2.09297 0.00162 -0.00001 0.00500 0.00497 2.09794 A5 2.09422 -0.00070 0.00000 -0.00163 -0.00163 2.09260 A6 2.09599 -0.00092 0.00000 -0.00337 -0.00335 2.09264 A7 2.10215 -0.00198 0.00001 -0.00410 -0.00409 2.09807 A8 2.08959 0.00111 -0.00001 0.00307 0.00306 2.09265 A9 2.09143 0.00086 0.00000 0.00104 0.00103 2.09246 A10 2.08500 0.00085 0.00000 0.00161 0.00164 2.08664 A11 2.10446 0.00748 -0.00002 0.00828 0.00822 2.11267 A12 2.09372 -0.00833 0.00003 -0.00987 -0.00989 2.08384 A13 2.09026 0.00253 -0.00001 0.00105 0.00094 2.09120 A14 2.10910 -0.01363 0.00002 -0.01319 -0.01338 2.09572 A15 2.08354 0.01115 -0.00001 0.01291 0.01270 2.09623 A16 2.10502 -0.00350 0.00001 -0.00616 -0.00611 2.09892 A17 2.08733 0.00247 -0.00001 0.00742 0.00738 2.09471 A18 2.09083 0.00103 0.00000 -0.00124 -0.00127 2.08956 A19 2.09091 0.00046 0.00000 0.00259 0.00258 2.09349 A20 2.09670 -0.00028 0.00000 -0.00163 -0.00163 2.09506 A21 2.09558 -0.00019 0.00000 -0.00095 -0.00095 2.09463 A22 1.96702 -0.01165 -0.00012 0.00643 0.00599 1.97301 A23 1.89179 0.00397 0.00004 0.00596 0.00618 1.89797 A24 1.94618 0.00326 0.00002 0.00029 0.00005 1.94623 A25 1.95918 0.00490 0.00005 0.03191 0.03079 1.98996 A26 1.89246 -0.00047 -0.00004 0.01225 0.01239 1.90485 A27 1.93675 -0.00321 -0.00001 -0.00092 -0.00095 1.93580 A28 1.98251 0.00241 0.00000 0.00409 0.00407 1.98657 A29 1.80904 0.00069 -0.00002 0.01421 0.01416 1.82319 D1 -1.96508 -0.00431 -0.00017 -0.00896 -0.01054 -1.97562 D2 -2.43549 0.00137 -0.00010 0.04054 0.04185 -2.39365 D3 -0.63242 -0.00172 0.00001 -0.06141 -0.06057 -0.69299 D4 1.53024 -0.00261 -0.00002 -0.05233 -0.05180 1.47845 D5 0.00513 0.00023 -0.00001 0.00505 0.00509 0.01022 D6 3.14098 -0.00050 -0.00002 0.00592 0.00590 -3.13631 D7 -3.13638 0.00040 0.00000 0.00107 0.00111 -3.13527 D8 -0.00053 -0.00032 -0.00001 0.00194 0.00192 0.00139 D9 0.00198 0.00044 0.00001 0.00080 0.00083 0.00281 D10 -3.14144 -0.00006 0.00001 -0.00152 -0.00155 3.14020 D11 -3.13970 0.00027 -0.00001 0.00478 0.00481 -3.13488 D12 0.00007 -0.00024 -0.00001 0.00246 0.00244 0.00250 D13 -0.01171 -0.00093 -0.00001 -0.00314 -0.00320 -0.01491 D14 3.12763 -0.00119 -0.00004 0.00816 0.00809 3.13572 D15 3.13563 -0.00021 0.00001 -0.00402 -0.00402 3.13161 D16 -0.00821 -0.00047 -0.00003 0.00728 0.00727 -0.00094 D17 0.01118 0.00100 0.00003 -0.00453 -0.00450 0.00668 D18 3.12661 0.00352 -0.00002 0.03002 0.02975 -3.12682 D19 -3.12817 0.00123 0.00006 -0.01579 -0.01563 3.13939 D20 -0.01274 0.00376 0.00002 0.01876 0.01863 0.00589 D21 -1.87404 0.00349 -0.00004 0.05572 0.05569 -1.81835 D22 0.15582 0.00374 -0.00007 0.07573 0.07569 0.23151 D23 1.26529 0.00325 -0.00008 0.06710 0.06698 1.33226 D24 -2.98804 0.00350 -0.00011 0.08710 0.08698 -2.90106 D25 -0.00419 -0.00032 -0.00003 0.01046 0.01045 0.00626 D26 3.14117 0.00028 -0.00001 0.00616 0.00620 -3.13581 D27 -3.12000 -0.00243 0.00001 -0.02319 -0.02342 3.13976 D28 0.02536 -0.00184 0.00003 -0.02750 -0.02767 -0.00231 D29 0.76485 0.00018 -0.00003 0.03484 0.03488 0.79973 D30 -1.36746 0.00107 -0.00001 0.02216 0.02232 -1.34513 D31 2.78822 -0.00421 0.00000 -0.01688 -0.01709 2.77113 D32 -2.40280 0.00257 -0.00007 0.06908 0.06906 -2.33375 D33 1.74807 0.00346 -0.00005 0.05640 0.05650 1.80457 D34 -0.37943 -0.00182 -0.00005 0.01736 0.01709 -0.36234 D35 -0.00245 -0.00040 0.00001 -0.00857 -0.00861 -0.01105 D36 3.14097 0.00010 0.00001 -0.00625 -0.00623 3.13474 D37 3.13537 -0.00100 0.00000 -0.00424 -0.00435 3.13102 D38 -0.00440 -0.00049 0.00000 -0.00192 -0.00197 -0.00637 Item Value Threshold Converged? Maximum Force 0.013630 0.000450 NO RMS Force 0.003427 0.000300 NO Maximum Displacement 0.107178 0.001800 NO RMS Displacement 0.033161 0.001200 NO Predicted change in Energy=-1.581575D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.034356 -0.384268 -0.470210 2 8 0 1.601925 1.233011 -0.314511 3 8 0 3.285343 -0.601482 0.251483 4 6 0 -2.954431 -0.927370 -0.206097 5 6 0 -1.699563 -1.483126 0.049798 6 6 0 -0.587555 -0.650217 0.265157 7 6 0 -0.744544 0.748524 0.203065 8 6 0 -2.008608 1.297991 -0.064689 9 6 0 -3.111059 0.463826 -0.262031 10 1 0 -3.812769 -1.576712 -0.366191 11 1 0 -1.582616 -2.563944 0.087244 12 1 0 -2.132610 2.378686 -0.118772 13 1 0 -4.089448 0.893806 -0.462822 14 6 0 0.443836 1.652307 0.413228 15 6 0 0.754965 -1.221688 0.546354 16 1 0 0.707456 1.733516 1.485279 17 1 0 0.315492 2.681030 -0.012573 18 1 0 1.008144 -1.126512 1.620625 19 1 0 0.831185 -2.302871 0.340052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.681318 0.000000 3 O 1.460476 2.553352 0.000000 4 C 5.025208 5.043747 6.265011 0.000000 5 C 3.926837 4.290681 5.066286 1.396081 0.000000 6 C 2.736040 2.945571 3.873229 2.429196 1.405943 7 C 3.075516 2.451231 4.250276 2.803504 2.432244 8 C 4.397727 3.619749 5.633283 2.422149 2.800576 9 C 5.218994 4.775628 6.504808 1.401102 2.424909 10 H 5.968384 6.100502 7.191368 1.088126 2.155793 11 H 4.259604 4.971879 5.251214 2.155528 1.087772 12 H 5.012088 3.911220 6.194570 3.407788 3.889671 13 H 6.255758 5.703401 7.558681 2.161216 3.409419 14 C 2.730907 1.430589 3.630411 4.311209 3.815387 15 C 1.836169 2.735686 2.621911 3.796370 2.517861 16 H 3.173265 2.071190 3.690524 4.832234 4.266278 17 H 3.544006 1.960316 4.434481 4.873438 4.626503 18 H 2.444510 3.108807 2.708475 4.367903 3.150610 19 H 2.405241 3.677629 2.987551 4.064625 2.675988 6 7 8 9 10 6 C 0.000000 7 C 1.408891 0.000000 8 C 2.433866 1.404089 0.000000 9 C 2.808396 2.428531 1.396486 0.000000 10 H 3.414527 3.891629 3.407317 2.160333 0.000000 11 H 2.164290 3.418804 3.888328 3.409622 2.480688 12 H 3.421819 2.165118 1.089130 2.155127 4.304570 13 H 3.895794 3.413634 2.156796 1.087403 2.487840 14 C 2.527313 1.507727 2.523575 3.808641 5.399328 15 C 1.485938 2.499622 3.789392 4.294250 4.671506 16 H 2.974548 2.173151 3.157386 4.387056 5.900676 17 H 3.462634 2.214669 2.704987 4.088946 5.941039 18 H 2.147186 2.932090 4.221290 4.800146 5.233672 19 H 2.179381 3.436960 4.603743 4.853700 4.753145 11 12 13 14 15 11 H 0.000000 12 H 4.977402 0.000000 13 H 4.306137 2.480414 0.000000 14 C 4.689301 2.729236 4.679044 0.000000 15 C 2.734359 4.662958 5.381644 2.893850 0.000000 16 H 5.066270 3.324936 5.245045 1.106970 3.101140 17 H 5.578757 2.468986 4.774976 1.120737 3.966957 18 H 3.336091 5.017595 5.865824 3.081897 1.107798 19 H 2.441005 5.559818 5.922498 3.974774 1.103325 16 17 18 19 16 H 0.000000 17 H 1.815208 0.000000 18 H 2.878975 4.200534 0.000000 19 H 4.197532 5.022903 1.747857 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 16 0 1.998433 -0.300106 -0.503378 2 8 0 1.525113 1.300871 -0.304202 3 8 0 3.263129 -0.500720 0.198967 4 6 0 -2.970748 -0.982791 -0.196949 5 6 0 -1.698661 -1.510615 0.031610 6 6 0 -0.606686 -0.653530 0.254487 7 6 0 -0.801440 0.741578 0.227656 8 6 0 -2.082691 1.263151 -0.012807 9 6 0 -3.164869 0.404642 -0.217810 10 1 0 -3.813380 -1.650934 -0.363003 11 1 0 -1.552655 -2.588494 0.041862 12 1 0 -2.235941 2.341112 -0.039615 13 1 0 -4.156609 0.812876 -0.397367 14 6 0 0.364935 1.671661 0.446188 15 6 0 0.753730 -1.195309 0.506990 16 1 0 0.638877 1.734537 1.516882 17 1 0 0.204358 2.706354 0.046595 18 1 0 1.016892 -1.118806 1.580354 19 1 0 0.856174 -2.268881 0.274023 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3809900 0.6893477 0.5622383 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0956168594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000588 -0.000663 -0.000030 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) = -0.765967796711E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 0.9978 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 16 0.002355660 -0.001561890 -0.001196227 2 8 -0.004957749 0.000444630 -0.001298179 3 8 0.000710539 -0.000444567 0.001456736 4 6 0.001242179 0.001136029 0.000037799 5 6 0.000660685 0.001345079 0.000314724 6 6 0.002480436 0.000099899 -0.001342315 7 6 0.001600794 0.003375372 -0.001342795 8 6 0.001762186 -0.001576135 0.000734605 9 6 0.001486864 -0.000924180 0.000422485 10 1 -0.000461720 -0.000318357 -0.000007859 11 1 -0.000001341 -0.000280021 0.000173360 12 1 0.000236951 0.000128463 0.000012035 13 1 -0.000488214 0.000143903 -0.000115401 14 6 0.000876375 0.001397832 -0.002045848 15 6 -0.003055393 0.002364545 -0.000352887 16 1 0.000394063 -0.000802829 0.000038458 17 1 -0.003239054 -0.003665276 0.003187920 18 1 -0.000010247 0.000246609 0.001291579 19 1 -0.001593014 -0.001109107 0.000031809 ------------------------------------------------------------------- Cartesian Forces: Max 0.004957749 RMS 0.001567747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005799282 RMS 0.001590985 Search for a local minimum. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 12 13 DE= -1.12D-03 DEPred=-1.58D-03 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D-01 6.7994D-01 Trust test= 7.07D-01 RLast= 2.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 -1 1 0 1 0 -1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00817 0.01165 0.01464 0.01654 Eigenvalues --- 0.02057 0.02060 0.02061 0.02074 0.02077 Eigenvalues --- 0.02084 0.04488 0.05037 0.05452 0.08786 Eigenvalues --- 0.09489 0.11270 0.15760 0.15981 0.16000 Eigenvalues --- 0.16000 0.16013 0.16654 0.18010 0.21997 Eigenvalues --- 0.22525 0.23101 0.24614 0.24792 0.25177 Eigenvalues --- 0.28043 0.31239 0.35553 0.36705 0.37033 Eigenvalues --- 0.37226 0.37230 0.37235 0.37410 0.38260 Eigenvalues --- 0.39553 0.40569 0.41609 0.43863 0.45255 Eigenvalues --- 0.45447 0.48693 0.71652 0.84934 0.94957 Eigenvalues --- 5.97703 RFO step: Lambda=-1.16048330D-03 EMin= 3.76870412D-03 Quartic linear search produced a step of -0.20272. Iteration 1 RMS(Cart)= 0.04005560 RMS(Int)= 0.00169159 Iteration 2 RMS(Cart)= 0.00276340 RMS(Int)= 0.00035337 Iteration 3 RMS(Cart)= 0.00000727 RMS(Int)= 0.00035333 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17723 0.00269 -0.00195 0.01226 0.01031 3.18754 R2 2.75990 0.00139 -0.00052 0.00219 0.00168 2.76158 R3 2.70342 -0.00136 -0.00295 -0.00252 -0.00532 2.69810 R4 3.70446 0.00109 0.01151 0.03063 0.04187 3.74633 R5 2.63821 -0.00130 -0.00070 0.00024 -0.00046 2.63775 R6 2.64770 -0.00158 -0.00062 0.00072 0.00010 2.64779 R7 2.05626 0.00056 0.00028 0.00090 0.00118 2.05744 R8 2.65685 -0.00168 0.00003 -0.00269 -0.00266 2.65419 R9 2.05559 0.00028 0.00027 0.00041 0.00068 2.05627 R10 2.66242 -0.00195 -0.00225 -0.00197 -0.00421 2.65820 R11 2.80802 -0.00460 -0.00337 -0.00410 -0.00747 2.80054 R12 2.65334 -0.00286 -0.00248 0.00183 -0.00065 2.65269 R13 2.84919 -0.00580 -0.00118 -0.01358 -0.01476 2.83443 R14 2.63898 -0.00103 -0.00038 -0.00045 -0.00084 2.63813 R15 2.05816 0.00010 -0.00009 0.00123 0.00113 2.05929 R16 2.05489 0.00052 0.00020 0.00099 0.00119 2.05608 R17 2.09187 0.00007 0.00028 0.00027 0.00055 2.09242 R18 2.11789 -0.00507 -0.00584 -0.00161 -0.00717 2.11071 R19 2.09343 0.00127 0.00025 0.00374 0.00400 2.09743 R20 2.08498 0.00097 0.00048 0.00082 0.00130 2.08628 A1 1.89400 0.00009 -0.00157 0.00650 0.00493 1.89893 A2 2.13796 0.00395 0.00781 -0.03033 -0.02142 2.11654 A3 2.67605 0.00122 -0.00173 -0.00731 -0.01092 2.66513 A4 2.09794 -0.00036 -0.00101 0.00285 0.00185 2.09979 A5 2.09260 0.00019 0.00033 -0.00073 -0.00040 2.09220 A6 2.09264 0.00016 0.00068 -0.00212 -0.00144 2.09120 A7 2.09807 0.00003 0.00083 -0.00442 -0.00358 2.09449 A8 2.09265 -0.00002 -0.00062 0.00297 0.00235 2.09499 A9 2.09246 -0.00002 -0.00021 0.00144 0.00122 2.09369 A10 2.08664 0.00017 -0.00033 0.00226 0.00191 2.08855 A11 2.11267 -0.00208 -0.00167 0.00958 0.00787 2.12054 A12 2.08384 0.00192 0.00200 -0.01173 -0.00976 2.07407 A13 2.09120 -0.00003 -0.00019 0.00341 0.00323 2.09443 A14 2.09572 0.00210 0.00271 -0.01725 -0.01453 2.08119 A15 2.09623 -0.00206 -0.00257 0.01369 0.01112 2.10736 A16 2.09892 0.00033 0.00124 -0.00563 -0.00439 2.09453 A17 2.09471 -0.00042 -0.00150 0.00445 0.00295 2.09766 A18 2.08956 0.00009 0.00026 0.00118 0.00144 2.09100 A19 2.09349 -0.00014 -0.00052 0.00154 0.00101 2.09450 A20 2.09506 0.00000 0.00033 -0.00135 -0.00102 2.09404 A21 2.09463 0.00014 0.00019 -0.00018 0.00002 2.09465 A22 1.97301 0.00076 -0.00121 -0.00162 -0.00258 1.97044 A23 1.89797 -0.00042 -0.00125 -0.00628 -0.00781 1.89016 A24 1.94623 0.00067 -0.00001 0.00772 0.00781 1.95404 A25 1.98996 -0.00536 -0.00624 -0.03101 -0.03630 1.95367 A26 1.90485 0.00096 -0.00251 0.01080 0.00752 1.91238 A27 1.93580 -0.00033 0.00019 -0.00151 -0.00134 1.93447 A28 1.98657 -0.00283 -0.00082 -0.00881 -0.00965 1.97692 A29 1.82319 0.00069 -0.00287 0.00050 -0.00240 1.82079 D1 -1.97562 0.00214 0.00214 0.03914 0.04243 -1.93319 D2 -2.39365 0.00031 -0.00848 0.15515 0.14551 -2.24813 D3 -0.69299 -0.00199 0.01228 -0.10384 -0.09247 -0.78546 D4 1.47845 -0.00089 0.01050 -0.09969 -0.09000 1.38845 D5 0.01022 -0.00026 -0.00103 -0.00148 -0.00253 0.00769 D6 -3.13631 -0.00053 -0.00120 -0.00243 -0.00367 -3.13998 D7 -3.13527 0.00005 -0.00022 0.00032 0.00010 -3.13517 D8 0.00139 -0.00021 -0.00039 -0.00063 -0.00104 0.00035 D9 0.00281 0.00013 -0.00017 0.00073 0.00058 0.00339 D10 3.14020 0.00019 0.00031 0.00265 0.00297 -3.14002 D11 -3.13488 -0.00018 -0.00098 -0.00107 -0.00205 -3.13694 D12 0.00250 -0.00012 -0.00049 0.00084 0.00033 0.00284 D13 -0.01491 0.00006 0.00065 0.00495 0.00560 -0.00932 D14 3.13572 -0.00103 -0.00164 -0.00959 -0.01134 3.12438 D15 3.13161 0.00032 0.00082 0.00590 0.00674 3.13835 D16 -0.00094 -0.00077 -0.00147 -0.00864 -0.01020 -0.01115 D17 0.00668 0.00026 0.00091 -0.00764 -0.00673 -0.00004 D18 -3.12682 -0.00017 -0.00603 0.01280 0.00674 -3.12008 D19 3.13939 0.00131 0.00317 0.00677 0.00985 -3.13395 D20 0.00589 0.00088 -0.00378 0.02720 0.02332 0.02920 D21 -1.81835 0.00082 -0.01129 -0.03124 -0.04255 -1.86090 D22 0.23151 -0.00040 -0.01534 -0.03748 -0.05281 0.17869 D23 1.33226 -0.00026 -0.01358 -0.04583 -0.05941 1.27285 D24 -2.90106 -0.00148 -0.01763 -0.05206 -0.06967 -2.97073 D25 0.00626 -0.00039 -0.00212 0.00696 0.00483 0.01109 D26 -3.13581 -0.00021 -0.00126 0.00307 0.00183 -3.13399 D27 3.13976 0.00006 0.00475 -0.01363 -0.00897 3.13080 D28 -0.00231 0.00024 0.00561 -0.01752 -0.01197 -0.01428 D29 0.79973 0.00083 -0.00707 0.06218 0.05494 0.85467 D30 -1.34513 0.00030 -0.00453 0.06578 0.06122 -1.28391 D31 2.77113 0.00264 0.00346 0.06920 0.07288 2.84402 D32 -2.33375 0.00039 -0.01400 0.08272 0.06855 -2.26520 D33 1.80457 -0.00015 -0.01145 0.08633 0.07483 1.87940 D34 -0.36234 0.00220 -0.00346 0.08975 0.08649 -0.27585 D35 -0.01105 0.00019 0.00174 -0.00347 -0.00172 -0.01277 D36 3.13474 0.00014 0.00126 -0.00538 -0.00411 3.13064 D37 3.13102 0.00002 0.00088 0.00041 0.00127 3.13229 D38 -0.00637 -0.00004 0.00040 -0.00150 -0.00112 -0.00748 Item Value Threshold Converged? Maximum Force 0.005799 0.000450 NO RMS Force 0.001591 0.000300 NO Maximum Displacement 0.157112 0.001800 NO RMS Displacement 0.040328 0.001200 NO Predicted change in Energy=-7.146116D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.035081 -0.385023 -0.493721 2 8 0 1.574257 1.232797 -0.369186 3 8 0 3.305464 -0.567989 0.205018 4 6 0 -2.950945 -0.923959 -0.220362 5 6 0 -1.699774 -1.483941 0.042981 6 6 0 -0.590388 -0.651639 0.264932 7 6 0 -0.745821 0.745292 0.209050 8 6 0 -2.004902 1.300945 -0.067471 9 6 0 -3.105728 0.467587 -0.273932 10 1 0 -3.810682 -1.571064 -0.386154 11 1 0 -1.584345 -2.565227 0.082070 12 1 0 -2.127252 2.382581 -0.118490 13 1 0 -4.083750 0.898373 -0.478159 14 6 0 0.450788 1.624718 0.419962 15 6 0 0.748271 -1.210281 0.568552 16 1 0 0.763766 1.650376 1.481761 17 1 0 0.272533 2.665951 0.057175 18 1 0 1.004563 -1.062099 1.638254 19 1 0 0.808364 -2.302888 0.422112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.686774 0.000000 3 O 1.461364 2.563126 0.000000 4 C 5.022513 5.015098 6.280949 0.000000 5 C 3.929989 4.274322 5.090936 1.395836 0.000000 6 C 2.745856 2.939199 3.897210 2.425263 1.404538 7 C 3.083004 2.440242 4.258829 2.798816 2.430449 8 C 4.398367 3.592500 5.636235 2.422513 2.803728 9 C 5.215666 4.743088 6.511927 1.401153 2.426026 10 H 5.965836 6.071202 7.210767 1.088751 2.155848 11 H 4.264396 4.960382 5.283399 2.157040 1.088132 12 H 5.012529 3.884073 6.190712 3.409114 3.893431 13 H 6.251995 5.668930 7.564220 2.161157 3.410330 14 C 2.717326 1.427775 3.606014 4.298553 3.798788 15 C 1.861546 2.744127 2.661565 3.793227 2.518738 16 H 3.108314 2.063316 3.607138 4.829441 4.238285 17 H 3.566301 1.982473 4.436090 4.832731 4.594758 18 H 2.462867 3.101760 2.755441 4.372594 3.168009 19 H 2.453934 3.703216 3.048362 4.055444 2.665553 6 7 8 9 10 6 C 0.000000 7 C 1.406661 0.000000 8 C 2.433911 1.403745 0.000000 9 C 2.805348 2.424780 1.396041 0.000000 10 H 3.411678 3.887563 3.407467 2.160012 0.000000 11 H 2.164073 3.417423 3.891853 3.411643 2.482775 12 H 3.422785 2.167107 1.089729 2.156103 4.305449 13 H 3.893366 3.411373 2.156928 1.088031 2.486192 14 C 2.507963 1.499915 2.524447 3.803846 5.387297 15 C 1.481983 2.487130 3.780310 4.286996 4.671796 16 H 2.934906 2.172055 3.191824 4.410718 5.898504 17 H 3.434268 2.179230 2.658098 4.044142 5.900972 18 H 2.144378 2.893636 4.189314 4.784443 5.248224 19 H 2.169755 3.428160 4.598018 4.845630 4.745992 11 12 13 14 15 11 H 0.000000 12 H 4.981544 0.000000 13 H 4.307831 2.481959 0.000000 14 C 4.670286 2.740543 4.679341 0.000000 15 C 2.741102 4.652883 5.374984 2.854434 0.000000 16 H 5.024348 3.384511 5.282538 1.107262 3.002923 17 H 5.551022 2.422834 4.731608 1.116941 3.938655 18 H 3.373951 4.975966 5.849238 3.001647 1.109912 19 H 2.430948 5.555512 5.915348 3.943850 1.104014 16 17 18 19 16 H 0.000000 17 H 1.817182 0.000000 18 H 2.727636 4.115099 0.000000 19 H 4.093060 5.010953 1.748442 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 16 0 2.000660 -0.305016 -0.507160 2 8 0 1.501144 1.296999 -0.336164 3 8 0 3.280289 -0.475020 0.177845 4 6 0 -2.968455 -0.974378 -0.214779 5 6 0 -1.701984 -1.510019 0.025012 6 6 0 -0.611780 -0.656706 0.261735 7 6 0 -0.801910 0.736939 0.244400 8 6 0 -2.076280 1.268409 -0.008627 9 6 0 -3.157787 0.413841 -0.229952 10 1 0 -3.813229 -1.637930 -0.392077 11 1 0 -1.559727 -2.588772 0.034298 12 1 0 -2.225553 2.347659 -0.029783 13 1 0 -4.147585 0.825561 -0.415955 14 6 0 0.374248 1.639799 0.470765 15 6 0 0.742415 -1.189914 0.541234 16 1 0 0.694345 1.644891 1.530737 17 1 0 0.167775 2.685598 0.137252 18 1 0 1.002892 -1.063996 1.612775 19 1 0 0.828261 -2.276406 0.365131 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3902849 0.6879922 0.5638036 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2286396549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000647 -0.000212 0.000146 Ang= -0.08 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) = -0.771024458924E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9978 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 16 -0.002212474 -0.004755480 0.002529212 2 8 -0.003423595 -0.001308861 -0.002596224 3 8 -0.002815352 -0.000504834 0.001348315 4 6 0.000537930 0.000546248 -0.000002407 5 6 -0.000228451 0.000388765 -0.000147073 6 6 0.001877695 -0.000620628 -0.000151034 7 6 -0.001730497 0.000901129 -0.002540151 8 6 0.001308089 -0.001405409 0.000947387 9 6 0.000662542 -0.000697715 0.000362299 10 1 -0.000243566 -0.000191716 -0.000028410 11 1 -0.000144871 -0.000052154 0.000012622 12 1 0.000363018 -0.000260540 -0.000014640 13 1 -0.000212539 0.000036805 -0.000169868 14 6 0.000502347 0.005559247 0.000964798 15 6 0.003675009 0.002730042 -0.001309691 16 1 -0.000349670 0.000192173 0.000493763 17 1 0.001149512 -0.001516655 0.002049205 18 1 0.000320470 0.000097171 -0.000438002 19 1 0.000964402 0.000862412 -0.001310100 ------------------------------------------------------------------- Cartesian Forces: Max 0.005559247 RMS 0.001631934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028006143 RMS 0.005462583 Search for a local minimum. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 12 13 14 DE= -5.06D-04 DEPred=-7.15D-04 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 8.4853D-01 8.9423D-01 Trust test= 7.08D-01 RLast= 2.98D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 -1 1 0 1 0 -1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00545 0.00700 0.00940 0.01484 0.01907 Eigenvalues --- 0.02057 0.02061 0.02062 0.02074 0.02079 Eigenvalues --- 0.02084 0.04446 0.05097 0.05572 0.08728 Eigenvalues --- 0.10234 0.11195 0.15670 0.15984 0.16000 Eigenvalues --- 0.16003 0.16010 0.16671 0.19131 0.21992 Eigenvalues --- 0.22532 0.22584 0.24528 0.24779 0.25282 Eigenvalues --- 0.28266 0.30193 0.35798 0.36706 0.37168 Eigenvalues --- 0.37225 0.37230 0.37245 0.37515 0.38048 Eigenvalues --- 0.39500 0.41517 0.41581 0.43858 0.45323 Eigenvalues --- 0.45491 0.48604 0.69022 0.84969 1.00915 Eigenvalues --- 7.54783 RFO step: Lambda=-7.81821444D-04 EMin= 5.44519101D-03 Quartic linear search produced a step of -0.21581. Iteration 1 RMS(Cart)= 0.03279257 RMS(Int)= 0.00080657 Iteration 2 RMS(Cart)= 0.00086343 RMS(Int)= 0.00005056 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00005055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18754 0.00339 -0.00223 0.01352 0.01130 3.19884 R2 2.76158 -0.00174 -0.00036 0.00200 0.00164 2.76321 R3 2.69810 -0.01247 0.00115 0.00468 0.00587 2.70398 R4 3.74633 0.00516 -0.00904 0.03610 0.02706 3.77339 R5 2.63775 0.00067 0.00010 -0.00221 -0.00212 2.63563 R6 2.64779 0.00125 -0.00002 -0.00230 -0.00233 2.64546 R7 2.05744 0.00031 -0.00025 0.00207 0.00182 2.05926 R8 2.65419 -0.00078 0.00057 -0.00169 -0.00112 2.65307 R9 2.05627 0.00004 -0.00015 0.00110 0.00095 2.05723 R10 2.65820 -0.00438 0.00091 0.00318 0.00409 2.66230 R11 2.80054 0.00246 0.00161 -0.00964 -0.00802 2.79252 R12 2.65269 -0.00383 0.00014 -0.00162 -0.00148 2.65122 R13 2.83443 -0.00640 0.00319 0.00135 0.00454 2.83896 R14 2.63813 0.00048 0.00018 -0.00130 -0.00111 2.63702 R15 2.05929 -0.00030 -0.00024 0.00103 0.00079 2.06008 R16 2.05608 0.00024 -0.00026 0.00198 0.00172 2.05781 R17 2.09242 0.00038 -0.00012 0.00245 0.00234 2.09476 R18 2.11071 -0.00258 0.00155 -0.02069 -0.01920 2.09151 R19 2.09743 -0.00034 -0.00086 0.00631 0.00544 2.10287 R20 2.08628 -0.00063 -0.00028 0.00301 0.00273 2.08902 A1 1.89893 0.00051 -0.00106 0.00446 0.00340 1.90233 A2 2.11654 -0.00996 0.00462 -0.00724 -0.00291 2.11363 A3 2.66513 -0.01377 0.00236 -0.01546 -0.01284 2.65229 A4 2.09979 0.00055 -0.00040 0.00034 -0.00006 2.09972 A5 2.09220 -0.00029 0.00009 0.00030 0.00039 2.09260 A6 2.09120 -0.00027 0.00031 -0.00064 -0.00033 2.09087 A7 2.09449 -0.00204 0.00077 -0.00112 -0.00035 2.09413 A8 2.09499 0.00088 -0.00051 0.00038 -0.00013 2.09487 A9 2.09369 0.00116 -0.00026 0.00073 0.00047 2.09416 A10 2.08855 -0.00013 -0.00041 0.00190 0.00150 2.09005 A11 2.12054 0.00789 -0.00170 -0.00131 -0.00300 2.11754 A12 2.07407 -0.00774 0.00211 -0.00058 0.00152 2.07560 A13 2.09443 0.00457 -0.00070 -0.00283 -0.00355 2.09088 A14 2.08119 -0.01970 0.00314 0.00030 0.00338 2.08457 A15 2.10736 0.01510 -0.00240 0.00210 -0.00036 2.10700 A16 2.09453 -0.00315 0.00095 0.00048 0.00144 2.09597 A17 2.09766 0.00125 -0.00064 -0.00064 -0.00129 2.09637 A18 2.09100 0.00190 -0.00031 0.00016 -0.00016 2.09084 A19 2.09450 0.00019 -0.00022 0.00118 0.00096 2.09546 A20 2.09404 -0.00016 0.00022 -0.00143 -0.00121 2.09283 A21 2.09465 -0.00003 0.00000 0.00024 0.00024 2.09488 A22 1.97044 -0.02801 0.00056 -0.00246 -0.00197 1.96847 A23 1.89016 0.00631 0.00169 -0.00459 -0.00292 1.88724 A24 1.95404 0.00388 -0.00169 0.00264 0.00094 1.95498 A25 1.95367 0.00786 0.00783 -0.03066 -0.02292 1.93075 A26 1.91238 -0.00093 -0.00162 0.00657 0.00486 1.91724 A27 1.93447 0.00077 0.00029 0.00258 0.00288 1.93734 A28 1.97692 0.00132 0.00208 -0.00493 -0.00284 1.97408 A29 1.82079 0.00025 0.00052 -0.00039 0.00014 1.82093 D1 -1.93319 0.00150 -0.00916 0.08363 0.07455 -1.85863 D2 -2.24813 0.00539 -0.03140 0.13173 0.10025 -2.14789 D3 -0.78546 0.00818 0.01996 -0.04294 -0.02296 -0.80842 D4 1.38845 -0.00154 0.01942 -0.04464 -0.02526 1.36319 D5 0.00769 0.00050 0.00055 0.00041 0.00095 0.00864 D6 -3.13998 0.00101 0.00079 -0.00090 -0.00010 -3.14008 D7 -3.13517 -0.00010 -0.00002 0.00122 0.00120 -3.13397 D8 0.00035 0.00042 0.00022 -0.00009 0.00014 0.00049 D9 0.00339 -0.00036 -0.00013 0.00223 0.00210 0.00549 D10 -3.14002 -0.00054 -0.00064 -0.00071 -0.00135 -3.14137 D11 -3.13694 0.00023 0.00044 0.00142 0.00186 -3.13508 D12 0.00284 0.00006 -0.00007 -0.00153 -0.00159 0.00125 D13 -0.00932 0.00027 -0.00121 -0.00066 -0.00186 -0.01118 D14 3.12438 0.00226 0.00245 0.00127 0.00374 3.12812 D15 3.13835 -0.00025 -0.00145 0.00065 -0.00080 3.13754 D16 -0.01115 0.00175 0.00220 0.00258 0.00480 -0.00635 D17 -0.00004 -0.00117 0.00145 -0.00172 -0.00026 -0.00030 D18 -3.12008 -0.00004 -0.00145 0.02060 0.01917 -3.10091 D19 -3.13395 -0.00318 -0.00213 -0.00359 -0.00570 -3.13965 D20 0.02920 -0.00205 -0.00503 0.01873 0.01372 0.04292 D21 -1.86090 -0.00122 0.00918 0.04925 0.05844 -1.80246 D22 0.17869 0.00046 0.01140 0.04733 0.05872 0.23742 D23 1.27285 0.00079 0.01282 0.05117 0.06400 1.33685 D24 -2.97073 0.00247 0.01504 0.04925 0.06428 -2.90646 D25 0.01109 0.00130 -0.00104 0.00436 0.00331 0.01440 D26 -3.13399 0.00087 -0.00039 0.00487 0.00446 -3.12953 D27 3.13080 -0.00028 0.00194 -0.01832 -0.01633 3.11447 D28 -0.01428 -0.00071 0.00258 -0.01781 -0.01518 -0.02946 D29 0.85467 -0.00841 -0.01186 -0.00878 -0.02069 0.83398 D30 -1.28391 0.00126 -0.01321 -0.00288 -0.01610 -1.30001 D31 2.84402 -0.00633 -0.01573 0.00950 -0.00622 2.83780 D32 -2.26520 -0.00714 -0.01479 0.01377 -0.00105 -2.26625 D33 1.87940 0.00253 -0.01615 0.01967 0.00355 1.88295 D34 -0.27585 -0.00505 -0.01867 0.03205 0.01343 -0.26242 D35 -0.01277 -0.00052 0.00037 -0.00463 -0.00425 -0.01703 D36 3.13064 -0.00034 0.00089 -0.00168 -0.00080 3.12984 D37 3.13229 -0.00009 -0.00027 -0.00514 -0.00540 3.12689 D38 -0.00748 0.00009 0.00024 -0.00219 -0.00194 -0.00943 Item Value Threshold Converged? Maximum Force 0.028006 0.000450 NO RMS Force 0.005463 0.000300 NO Maximum Displacement 0.179353 0.001800 NO RMS Displacement 0.032814 0.001200 NO Predicted change in Energy=-4.418285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.048723 -0.394916 -0.469624 2 8 0 1.573113 1.228046 -0.397520 3 8 0 3.280439 -0.564563 0.299927 4 6 0 -2.948011 -0.922388 -0.211428 5 6 0 -1.695946 -1.480691 0.045206 6 6 0 -0.587919 -0.647223 0.265817 7 6 0 -0.744116 0.751936 0.213341 8 6 0 -2.005216 1.302956 -0.059259 9 6 0 -3.104891 0.467840 -0.260706 10 1 0 -3.808484 -1.570598 -0.375400 11 1 0 -1.578820 -2.562413 0.081111 12 1 0 -2.129588 2.384689 -0.112213 13 1 0 -4.085440 0.896861 -0.461364 14 6 0 0.456165 1.636301 0.398207 15 6 0 0.748462 -1.206740 0.556913 16 1 0 0.783153 1.677038 1.456596 17 1 0 0.247436 2.658857 0.029729 18 1 0 0.989371 -1.121193 1.639943 19 1 0 0.821070 -2.289288 0.345113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.692752 0.000000 3 O 1.462229 2.571933 0.000000 4 C 5.031128 5.009946 6.259642 0.000000 5 C 3.932748 4.268491 5.066417 1.394715 0.000000 6 C 2.748893 2.937126 3.869391 2.423534 1.403946 7 C 3.095425 2.443232 4.235293 2.800169 2.432874 8 C 4.414248 3.595062 5.617365 2.421605 2.802722 9 C 5.229506 4.741346 6.492504 1.399919 2.423939 10 H 5.974778 6.065846 7.191731 1.089714 2.155877 11 H 4.261505 4.952913 5.258487 2.156374 1.088637 12 H 5.031126 3.889630 6.175463 3.408286 3.892812 13 H 6.268709 5.668596 7.547947 2.160064 3.408672 14 C 2.723089 1.430883 3.581896 4.301972 3.804186 15 C 1.844862 2.742111 2.624756 3.786174 2.512374 16 H 3.099191 2.064795 3.549521 4.843646 4.255492 17 H 3.580436 1.996794 4.434248 4.805659 4.573055 18 H 2.469813 3.164006 2.711913 4.355465 3.143780 19 H 2.399911 3.672698 3.004199 4.047731 2.660666 6 7 8 9 10 6 C 0.000000 7 C 1.408828 0.000000 8 C 2.432612 1.402964 0.000000 9 C 2.802810 2.424602 1.395452 0.000000 10 H 3.411132 3.889876 3.407203 2.159497 0.000000 11 H 2.164245 3.420399 3.891348 3.410010 2.482639 12 H 3.422301 2.165964 1.090147 2.155824 4.304910 13 H 3.891740 3.411844 2.157298 1.088944 2.484441 14 C 2.514383 1.502315 2.525627 3.805337 5.391651 15 C 1.477737 2.486411 3.776371 4.280309 4.665549 16 H 2.949573 2.175786 3.195740 4.419069 5.914937 17 H 3.418146 2.157136 2.630747 4.015347 5.873917 18 H 2.144927 2.923830 4.210859 4.785444 5.223311 19 H 2.165159 3.422896 4.588641 4.835488 4.740087 11 12 13 14 15 11 H 0.000000 12 H 4.981419 0.000000 13 H 4.306274 2.482115 0.000000 14 C 4.676635 2.739842 4.681006 0.000000 15 C 2.735047 4.650727 5.369230 2.862430 0.000000 16 H 5.044187 3.383192 5.290600 1.108498 3.021060 17 H 5.531683 2.396989 4.703150 1.106782 3.933419 18 H 3.332068 5.008909 5.851644 3.070829 1.112794 19 H 2.429767 5.546313 5.905573 3.942870 1.105460 16 17 18 19 16 H 0.000000 17 H 1.812984 0.000000 18 H 2.811804 4.175169 0.000000 19 H 4.119293 4.991259 1.751957 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 16 0 2.011446 -0.307258 -0.505971 2 8 0 1.493939 1.298937 -0.372805 3 8 0 3.256938 -0.469631 0.242694 4 6 0 -2.965851 -0.977527 -0.206815 5 6 0 -1.696256 -1.510281 0.015742 6 6 0 -0.607990 -0.655225 0.251581 7 6 0 -0.801879 0.740195 0.248817 8 6 0 -2.080516 1.265969 0.010161 9 6 0 -3.160145 0.408843 -0.206681 10 1 0 -3.810858 -1.642750 -0.382650 11 1 0 -1.550047 -2.589052 0.013260 12 1 0 -2.234185 2.345133 -0.004308 13 1 0 -4.154201 0.817851 -0.380934 14 6 0 0.376796 1.649794 0.449581 15 6 0 0.746356 -1.188087 0.507538 16 1 0 0.716056 1.663467 1.504798 17 1 0 0.136352 2.678247 0.118770 18 1 0 0.998701 -1.132799 1.589931 19 1 0 0.844930 -2.260497 0.258012 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3883316 0.6895093 0.5643312 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3711413148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000131 -0.000616 Ang= -0.07 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) = -0.773628638294E-01 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000367430 0.002238185 0.003587185 2 8 -0.004925221 -0.001812785 -0.002220334 3 8 -0.001018442 0.000114689 0.000107865 4 6 -0.000973411 -0.000109003 -0.000128370 5 6 0.000319772 -0.000342455 0.000345928 6 6 -0.000058279 0.002914581 -0.000564443 7 6 -0.000427784 -0.002130163 -0.003295505 8 6 0.001557210 -0.000311025 0.001307767 9 6 -0.000593051 -0.000107570 -0.000042623 10 1 0.000088976 0.000006102 0.000000447 11 1 -0.000134944 0.000149874 -0.000009070 12 1 0.000230113 -0.000343287 0.000047032 13 1 0.000135473 0.000012427 -0.000047931 14 6 0.000289049 -0.000631777 0.002705315 15 6 0.003453488 -0.002743968 -0.000563182 16 1 -0.000513423 0.000166021 -0.000113761 17 1 0.003251527 0.002950251 -0.000050829 18 1 0.000595932 0.001072786 -0.001910630 19 1 -0.000909553 -0.001092883 0.000845139 ------------------------------------------------------------------- Cartesian Forces: Max 0.004925221 RMS 0.001551178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007433100 RMS 0.001830119 Search for a local minimum. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 12 13 14 15 DE= -2.60D-04 DEPred=-4.42D-04 R= 5.89D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 1.4270D+00 5.7116D-01 Trust test= 5.89D-01 RLast= 1.90D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 -1 1 0 1 0 -1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00392 0.00578 0.00900 0.01505 0.02056 Eigenvalues --- 0.02061 0.02061 0.02071 0.02074 0.02082 Eigenvalues --- 0.02154 0.04843 0.05368 0.05671 0.10028 Eigenvalues --- 0.10221 0.11644 0.15888 0.15994 0.16001 Eigenvalues --- 0.16002 0.16032 0.16728 0.19526 0.22001 Eigenvalues --- 0.22563 0.23925 0.24613 0.24764 0.25794 Eigenvalues --- 0.28308 0.32222 0.36213 0.36998 0.37175 Eigenvalues --- 0.37224 0.37230 0.37251 0.37732 0.38214 Eigenvalues --- 0.39772 0.41531 0.43262 0.44118 0.45459 Eigenvalues --- 0.45620 0.48833 0.83562 0.88707 1.02044 Eigenvalues --- 6.73605 RFO step: Lambda=-3.46431485D-04 EMin= 3.91977344D-03 Quartic linear search produced a step of -0.28182. Iteration 1 RMS(Cart)= 0.01361468 RMS(Int)= 0.00025204 Iteration 2 RMS(Cart)= 0.00060469 RMS(Int)= 0.00011704 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00011704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19884 -0.00280 -0.00318 0.00709 0.00390 3.20274 R2 2.76321 -0.00081 -0.00046 0.00143 0.00097 2.76418 R3 2.70398 -0.00624 -0.00166 0.00223 0.00050 2.70448 R4 3.77339 -0.00058 -0.00763 -0.00307 -0.01073 3.76267 R5 2.63563 0.00066 0.00060 0.00034 0.00094 2.63657 R6 2.64546 -0.00014 0.00066 -0.00108 -0.00043 2.64503 R7 2.05926 -0.00007 -0.00051 0.00053 0.00002 2.05928 R8 2.65307 0.00073 0.00032 -0.00025 0.00007 2.65314 R9 2.05723 -0.00016 -0.00027 -0.00015 -0.00042 2.05681 R10 2.66230 0.00047 -0.00115 0.00124 0.00009 2.66239 R11 2.79252 0.00357 0.00226 0.00200 0.00426 2.79678 R12 2.65122 -0.00163 0.00042 -0.00251 -0.00210 2.64912 R13 2.83896 -0.00035 -0.00128 -0.00146 -0.00274 2.83623 R14 2.63702 0.00041 0.00031 0.00031 0.00062 2.63764 R15 2.06008 -0.00037 -0.00022 -0.00042 -0.00065 2.05943 R16 2.05781 -0.00011 -0.00049 0.00048 -0.00001 2.05780 R17 2.09476 -0.00025 -0.00066 -0.00057 -0.00122 2.09353 R18 2.09151 0.00362 0.00541 0.00054 0.00610 2.09761 R19 2.10287 -0.00165 -0.00153 0.00082 -0.00071 2.10216 R20 2.08902 0.00085 -0.00077 0.00127 0.00050 2.08952 A1 1.90233 -0.00040 -0.00096 0.00134 0.00038 1.90271 A2 2.11363 -0.00473 0.00082 -0.00805 -0.00671 2.10692 A3 2.65229 -0.00274 0.00362 0.00513 0.00846 2.66075 A4 2.09972 -0.00036 0.00002 -0.00053 -0.00051 2.09921 A5 2.09260 0.00013 -0.00011 0.00044 0.00032 2.09292 A6 2.09087 0.00023 0.00009 0.00009 0.00019 2.09105 A7 2.09413 0.00057 0.00010 0.00000 0.00011 2.09424 A8 2.09487 -0.00040 0.00004 -0.00053 -0.00050 2.09437 A9 2.09416 -0.00017 -0.00013 0.00052 0.00038 2.09454 A10 2.09005 -0.00110 -0.00042 0.00026 -0.00018 2.08987 A11 2.11754 -0.00182 0.00085 -0.00242 -0.00161 2.11593 A12 2.07560 0.00292 -0.00043 0.00214 0.00168 2.07728 A13 2.09088 0.00065 0.00100 -0.00081 0.00018 2.09107 A14 2.08457 -0.00062 -0.00095 0.00003 -0.00094 2.08362 A15 2.10700 0.00000 0.00010 0.00110 0.00118 2.10818 A16 2.09597 0.00050 -0.00041 0.00093 0.00052 2.09649 A17 2.09637 -0.00045 0.00036 -0.00112 -0.00076 2.09561 A18 2.09084 -0.00005 0.00004 0.00020 0.00024 2.09108 A19 2.09546 -0.00026 -0.00027 0.00023 -0.00005 2.09541 A20 2.09283 0.00019 0.00034 -0.00035 -0.00001 2.09283 A21 2.09488 0.00007 -0.00007 0.00012 0.00006 2.09494 A22 1.96847 -0.00743 0.00055 -0.00557 -0.00501 1.96346 A23 1.88724 0.00116 0.00082 0.00299 0.00390 1.89114 A24 1.95498 0.00150 -0.00027 -0.00063 -0.00094 1.95404 A25 1.93075 0.00512 0.00646 0.00347 0.00974 1.94048 A26 1.91724 -0.00187 -0.00137 0.00337 0.00223 1.91947 A27 1.93734 0.00089 -0.00081 -0.00008 -0.00089 1.93646 A28 1.97408 -0.00120 0.00080 -0.00283 -0.00203 1.97205 A29 1.82093 0.00021 -0.00004 0.00417 0.00413 1.82506 D1 -1.85863 -0.00189 -0.02101 0.05823 0.03670 -1.82193 D2 -2.14789 0.00350 -0.02825 0.11062 0.08288 -2.06501 D3 -0.80842 -0.00046 0.00647 -0.04897 -0.04225 -0.85067 D4 1.36319 -0.00277 0.00712 -0.05140 -0.04403 1.31916 D5 0.00864 0.00003 -0.00027 -0.00445 -0.00471 0.00393 D6 -3.14008 0.00051 0.00003 -0.00664 -0.00661 3.13650 D7 -3.13397 -0.00024 -0.00034 -0.00079 -0.00112 -3.13509 D8 0.00049 0.00024 -0.00004 -0.00299 -0.00302 -0.00253 D9 0.00549 -0.00036 -0.00059 0.00201 0.00142 0.00691 D10 -3.14137 -0.00014 0.00038 0.00170 0.00208 -3.13929 D11 -3.13508 -0.00009 -0.00052 -0.00165 -0.00217 -3.13725 D12 0.00125 0.00012 0.00045 -0.00195 -0.00150 -0.00026 D13 -0.01118 0.00061 0.00052 0.00172 0.00224 -0.00893 D14 3.12812 0.00113 -0.00105 -0.01066 -0.01170 3.11641 D15 3.13754 0.00013 0.00023 0.00392 0.00415 -3.14150 D16 -0.00635 0.00065 -0.00135 -0.00846 -0.00980 -0.01615 D17 -0.00030 -0.00093 0.00007 0.00341 0.00347 0.00317 D18 -3.10091 -0.00146 -0.00540 -0.00525 -0.01065 -3.11156 D19 -3.13965 -0.00143 0.00161 0.01550 0.01712 -3.12254 D20 0.04292 -0.00196 -0.00387 0.00684 0.00299 0.04592 D21 -1.80246 -0.00166 -0.01647 0.02081 0.00434 -1.79813 D22 0.23742 -0.00156 -0.01655 0.02420 0.00765 0.24507 D23 1.33685 -0.00115 -0.01804 0.00852 -0.00951 1.32734 D24 -2.90646 -0.00105 -0.01811 0.01191 -0.00620 -2.91266 D25 0.01440 0.00061 -0.00093 -0.00584 -0.00677 0.00763 D26 -3.12953 0.00014 -0.00126 -0.00372 -0.00497 -3.13450 D27 3.11447 0.00113 0.00460 0.00290 0.00751 3.12198 D28 -0.02946 0.00066 0.00428 0.00503 0.00930 -0.02015 D29 0.83398 -0.00262 0.00583 0.00960 0.01555 0.84953 D30 -1.30001 0.00026 0.00454 0.01029 0.01485 -1.28516 D31 2.83780 -0.00210 0.00175 0.00388 0.00551 2.84331 D32 -2.26625 -0.00317 0.00029 0.00091 0.00131 -2.26493 D33 1.88295 -0.00029 -0.00100 0.00160 0.00061 1.88356 D34 -0.26242 -0.00265 -0.00379 -0.00482 -0.00873 -0.27115 D35 -0.01703 0.00003 0.00120 0.00314 0.00434 -0.01269 D36 3.12984 -0.00018 0.00022 0.00345 0.00367 3.13351 D37 3.12689 0.00050 0.00152 0.00103 0.00255 3.12944 D38 -0.00943 0.00029 0.00055 0.00133 0.00188 -0.00754 Item Value Threshold Converged? Maximum Force 0.007433 0.000450 NO RMS Force 0.001830 0.000300 NO Maximum Displacement 0.060763 0.001800 NO RMS Displacement 0.013696 0.001200 NO Predicted change in Energy=-2.249119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.065395 -0.390473 -0.459384 2 8 0 1.565874 1.228541 -0.418455 3 8 0 3.287376 -0.532408 0.331963 4 6 0 -2.951794 -0.921591 -0.210302 5 6 0 -1.698749 -1.481548 0.040571 6 6 0 -0.588089 -0.649485 0.253338 7 6 0 -0.743037 0.749886 0.201566 8 6 0 -2.005088 1.302150 -0.058098 9 6 0 -3.107131 0.468710 -0.255792 10 1 0 -3.814192 -1.568509 -0.369248 11 1 0 -1.584015 -2.563193 0.079661 12 1 0 -2.128478 2.383902 -0.105661 13 1 0 -4.088260 0.899394 -0.449924 14 6 0 0.456887 1.631172 0.391617 15 6 0 0.747072 -1.213388 0.552889 16 1 0 0.788243 1.657614 1.448421 17 1 0 0.258748 2.661893 0.030401 18 1 0 0.984098 -1.120863 1.635815 19 1 0 0.814640 -2.297293 0.345012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.694816 0.000000 3 O 1.462742 2.574419 0.000000 4 C 5.051367 5.007567 6.274771 0.000000 5 C 3.950845 4.267675 5.084015 1.395210 0.000000 6 C 2.759716 2.935616 3.878030 2.424069 1.403981 7 C 3.102348 2.438157 4.231490 2.800372 2.432818 8 C 4.426605 3.589854 5.614973 2.421661 2.802240 9 C 5.247349 4.737171 6.499032 1.399691 2.423815 10 H 5.997118 6.063911 7.210926 1.089723 2.156528 11 H 4.281293 4.954509 5.283766 2.156329 1.088415 12 H 5.040917 3.883418 6.166673 3.408091 3.892012 13 H 6.287393 5.663794 7.553900 2.159852 3.408700 14 C 2.720027 1.431147 3.563188 4.300932 3.802502 15 C 1.854686 2.752628 2.639258 3.788036 2.513249 16 H 3.076605 2.067376 3.505473 4.836481 4.245175 17 H 3.580615 1.991118 4.412152 4.817351 4.582575 18 H 2.468305 3.174616 2.711346 4.351908 3.142063 19 H 2.418140 3.684934 3.037994 4.048081 2.659934 6 7 8 9 10 6 C 0.000000 7 C 1.408875 0.000000 8 C 2.431822 1.401853 0.000000 9 C 2.802704 2.424289 1.395781 0.000000 10 H 3.411738 3.890087 3.407396 2.159413 0.000000 11 H 2.164327 3.420321 3.890649 3.409523 2.482862 12 H 3.420982 2.164219 1.089805 2.155983 4.304958 13 H 3.891632 3.411350 2.157625 1.088939 2.484384 14 C 2.512467 1.500867 2.524246 3.804298 5.390639 15 C 1.479990 2.489638 3.778309 4.282324 4.667073 16 H 2.940275 2.173347 3.193534 4.414950 5.907131 17 H 3.425209 2.165326 2.642288 4.027543 5.885988 18 H 2.145975 2.922288 4.204232 4.779443 5.219602 19 H 2.165946 3.425235 4.590136 4.836530 4.739976 11 12 13 14 15 11 H 0.000000 12 H 4.980415 0.000000 13 H 4.305951 2.482544 0.000000 14 C 4.674964 2.738247 4.679962 0.000000 15 C 2.734937 4.652200 5.371212 2.863867 0.000000 16 H 5.031533 3.383774 5.287617 1.107850 3.007711 17 H 5.540732 2.407205 4.715250 1.110010 3.940717 18 H 3.331236 5.000424 5.844703 3.065889 1.112417 19 H 2.427892 5.547850 5.906704 3.944996 1.105726 16 17 18 19 16 H 0.000000 17 H 1.816514 0.000000 18 H 2.791668 4.172856 0.000000 19 H 4.106032 5.000152 1.754673 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 16 0 2.023808 -0.309644 -0.502138 2 8 0 1.487561 1.294319 -0.391937 3 8 0 3.260245 -0.452695 0.266219 4 6 0 -2.975525 -0.968748 -0.204541 5 6 0 -1.706290 -1.508004 0.007252 6 6 0 -0.612202 -0.658571 0.236600 7 6 0 -0.800280 0.737687 0.240956 8 6 0 -2.078468 1.269381 0.020209 9 6 0 -3.163688 0.418200 -0.194251 10 1 0 -3.824943 -1.629391 -0.376399 11 1 0 -1.565960 -2.587327 0.003026 12 1 0 -2.227577 2.348929 0.016091 13 1 0 -4.157280 0.832596 -0.358083 14 6 0 0.381564 1.639279 0.448274 15 6 0 0.739924 -1.201683 0.495744 16 1 0 0.727710 1.633164 1.500642 17 1 0 0.154307 2.678062 0.129831 18 1 0 0.990628 -1.145016 1.578060 19 1 0 0.829529 -2.274943 0.245322 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3957103 0.6868306 0.5627783 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2457302047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000892 0.000150 0.000660 Ang= -0.13 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) = -0.776720862302E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002218071 0.001195202 0.003901115 2 8 -0.004227018 -0.003861743 -0.001424748 3 8 -0.002367604 -0.000084534 0.000155960 4 6 -0.000688306 -0.000148738 0.000074773 5 6 0.000313782 -0.000070822 0.000062169 6 6 0.001298243 0.001837429 0.000286009 7 6 -0.000565649 -0.002350846 -0.002263001 8 6 0.000898230 -0.000099546 0.000547277 9 6 -0.000569613 -0.000063965 -0.000127029 10 1 0.000157601 -0.000000648 -0.000035739 11 1 -0.000076491 0.000065289 -0.000113207 12 1 0.000108651 -0.000139009 0.000010666 13 1 0.000147130 0.000037324 -0.000002424 14 6 0.001265446 0.001342115 0.001146058 15 6 0.004493677 -0.000271384 -0.001789100 16 1 -0.000395425 0.000483398 0.000060125 17 1 0.002392425 0.001465350 0.000908649 18 1 0.000259557 0.000650301 -0.001800257 19 1 -0.000226566 0.000014828 0.000402703 ------------------------------------------------------------------- Cartesian Forces: Max 0.004493677 RMS 0.001460099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019291477 RMS 0.003705637 Search for a local minimum. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -3.09D-04 DEPred=-2.25D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 1.4270D+00 3.5796D-01 Trust test= 1.37D+00 RLast= 1.19D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 -1 1 0 1 0 -1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00433 0.00632 0.00888 0.01494 0.02003 Eigenvalues --- 0.02057 0.02059 0.02062 0.02077 0.02080 Eigenvalues --- 0.02094 0.04812 0.05274 0.05565 0.08839 Eigenvalues --- 0.10001 0.11279 0.15813 0.15981 0.15996 Eigenvalues --- 0.16001 0.16023 0.16452 0.17556 0.21998 Eigenvalues --- 0.22566 0.23780 0.24639 0.24771 0.25581 Eigenvalues --- 0.27583 0.31116 0.34852 0.35744 0.37126 Eigenvalues --- 0.37221 0.37230 0.37256 0.37287 0.37792 Eigenvalues --- 0.39710 0.41456 0.42968 0.44188 0.45188 Eigenvalues --- 0.45602 0.47418 0.70402 0.85877 1.01337 Eigenvalues --- 6.46672 RFO step: Lambda=-6.06068205D-04 EMin= 4.32595426D-03 Quartic linear search produced a step of 0.45966. Iteration 1 RMS(Cart)= 0.01713508 RMS(Int)= 0.00052203 Iteration 2 RMS(Cart)= 0.00132790 RMS(Int)= 0.00021971 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00021970 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20274 -0.00251 0.00179 0.00248 0.00428 3.20702 R2 2.76418 -0.00189 0.00045 0.00162 0.00206 2.76625 R3 2.70448 -0.01121 0.00023 -0.00326 -0.00318 2.70130 R4 3.76267 0.00233 -0.00493 -0.00254 -0.00754 3.75512 R5 2.63657 0.00122 0.00043 0.00189 0.00231 2.63888 R6 2.64503 0.00110 -0.00020 -0.00072 -0.00093 2.64410 R7 2.05928 -0.00012 0.00001 0.00029 0.00030 2.05957 R8 2.65314 0.00003 0.00003 -0.00007 -0.00003 2.65311 R9 2.05681 -0.00008 -0.00019 -0.00007 -0.00026 2.05654 R10 2.66239 -0.00267 0.00004 -0.00195 -0.00190 2.66049 R11 2.79678 0.00329 0.00196 0.00203 0.00399 2.80077 R12 2.64912 -0.00152 -0.00096 -0.00225 -0.00321 2.64591 R13 2.83623 -0.00352 -0.00126 -0.00122 -0.00248 2.83375 R14 2.63764 0.00067 0.00029 0.00137 0.00165 2.63930 R15 2.05943 -0.00015 -0.00030 -0.00017 -0.00047 2.05897 R16 2.05780 -0.00012 0.00000 0.00034 0.00034 2.05814 R17 2.09353 -0.00005 -0.00056 -0.00086 -0.00142 2.09211 R18 2.09761 0.00119 0.00280 -0.00209 0.00103 2.09864 R19 2.10216 -0.00164 -0.00033 -0.00013 -0.00046 2.10170 R20 2.08952 -0.00010 0.00023 0.00162 0.00185 2.09137 A1 1.90271 -0.00002 0.00017 -0.00023 -0.00005 1.90265 A2 2.10692 -0.00851 -0.00308 -0.00566 -0.00750 2.09943 A3 2.66075 -0.00948 0.00389 0.00306 0.00591 2.66666 A4 2.09921 0.00023 -0.00024 -0.00119 -0.00143 2.09778 A5 2.09292 -0.00020 0.00015 0.00015 0.00031 2.09323 A6 2.09105 -0.00002 0.00009 0.00104 0.00113 2.09218 A7 2.09424 -0.00057 0.00005 0.00157 0.00163 2.09587 A8 2.09437 0.00020 -0.00023 -0.00163 -0.00187 2.09250 A9 2.09454 0.00037 0.00018 0.00007 0.00024 2.09478 A10 2.08987 -0.00088 -0.00008 -0.00128 -0.00138 2.08849 A11 2.11593 0.00323 -0.00074 -0.00474 -0.00553 2.11040 A12 2.07728 -0.00233 0.00077 0.00592 0.00664 2.08392 A13 2.09107 0.00320 0.00008 0.00065 0.00071 2.09178 A14 2.08362 -0.01125 -0.00043 -0.00079 -0.00129 2.08234 A15 2.10818 0.00804 0.00054 0.00034 0.00083 2.10900 A16 2.09649 -0.00169 0.00024 0.00150 0.00175 2.09824 A17 2.09561 0.00075 -0.00035 -0.00124 -0.00160 2.09402 A18 2.09108 0.00094 0.00011 -0.00026 -0.00015 2.09092 A19 2.09541 -0.00028 -0.00002 -0.00121 -0.00124 2.09417 A20 2.09283 0.00024 0.00000 0.00111 0.00111 2.09394 A21 2.09494 0.00005 0.00003 0.00010 0.00013 2.09506 A22 1.96346 -0.01929 -0.00231 -0.01874 -0.02099 1.94246 A23 1.89114 0.00387 0.00179 0.00570 0.00754 1.89868 A24 1.95404 0.00294 -0.00043 -0.00045 -0.00099 1.95305 A25 1.94048 0.00718 0.00448 0.01264 0.01691 1.95740 A26 1.91947 -0.00182 0.00102 -0.00016 0.00108 1.92054 A27 1.93646 0.00054 -0.00041 -0.00528 -0.00571 1.93075 A28 1.97205 -0.00013 -0.00093 -0.00657 -0.00752 1.96454 A29 1.82506 0.00013 0.00190 0.00122 0.00309 1.82814 D1 -1.82193 0.00002 0.01687 0.04361 0.05982 -1.76211 D2 -2.06501 0.00375 0.03810 0.09335 0.13212 -1.93289 D3 -0.85067 0.00457 -0.01942 -0.03645 -0.05555 -0.90622 D4 1.31916 -0.00205 -0.02024 -0.04571 -0.06565 1.25350 D5 0.00393 0.00037 -0.00216 -0.00127 -0.00342 0.00051 D6 3.13650 0.00100 -0.00304 -0.00053 -0.00354 3.13295 D7 -3.13509 -0.00022 -0.00052 -0.00284 -0.00335 -3.13845 D8 -0.00253 0.00041 -0.00139 -0.00210 -0.00347 -0.00600 D9 0.00691 -0.00046 0.00065 -0.00081 -0.00016 0.00674 D10 -3.13929 -0.00040 0.00096 -0.00067 0.00028 -3.13901 D11 -3.13725 0.00012 -0.00100 0.00076 -0.00023 -3.13748 D12 -0.00026 0.00019 -0.00069 0.00090 0.00021 -0.00005 D13 -0.00893 0.00051 0.00103 0.00161 0.00264 -0.00629 D14 3.11641 0.00200 -0.00538 -0.00552 -0.01085 3.10557 D15 -3.14150 -0.00012 0.00191 0.00088 0.00277 -3.13873 D16 -0.01615 0.00137 -0.00450 -0.00626 -0.01072 -0.02687 D17 0.00317 -0.00127 0.00160 0.00009 0.00169 0.00486 D18 -3.11156 -0.00091 -0.00489 -0.00800 -0.01290 -3.12446 D19 -3.12254 -0.00278 0.00787 0.00717 0.01508 -3.10746 D20 0.04592 -0.00242 0.00138 -0.00093 0.00049 0.04641 D21 -1.79813 -0.00167 0.00199 0.00392 0.00590 -1.79223 D22 0.24507 -0.00122 0.00352 -0.00234 0.00119 0.24626 D23 1.32734 -0.00017 -0.00437 -0.00324 -0.00763 1.31971 D24 -2.91266 0.00027 -0.00285 -0.00949 -0.01234 -2.92499 D25 0.00763 0.00118 -0.00311 -0.00216 -0.00526 0.00237 D26 -3.13450 0.00059 -0.00228 -0.00210 -0.00439 -3.13889 D27 3.12198 0.00051 0.00345 0.00604 0.00952 3.13149 D28 -0.02015 -0.00008 0.00428 0.00609 0.01039 -0.00977 D29 0.84953 -0.00622 0.00715 0.01227 0.01964 0.86917 D30 -1.28516 0.00078 0.00683 0.01899 0.02584 -1.25932 D31 2.84331 -0.00431 0.00253 0.01018 0.01246 2.85577 D32 -2.26493 -0.00577 0.00060 0.00409 0.00491 -2.26002 D33 1.88356 0.00122 0.00028 0.01080 0.01111 1.89467 D34 -0.27115 -0.00386 -0.00401 0.00199 -0.00227 -0.27342 D35 -0.01269 -0.00030 0.00199 0.00252 0.00451 -0.00818 D36 3.13351 -0.00037 0.00169 0.00238 0.00406 3.13758 D37 3.12944 0.00028 0.00117 0.00247 0.00364 3.13308 D38 -0.00754 0.00021 0.00087 0.00232 0.00319 -0.00435 Item Value Threshold Converged? Maximum Force 0.019291 0.000450 NO RMS Force 0.003706 0.000300 NO Maximum Displacement 0.080657 0.001800 NO RMS Displacement 0.016838 0.001200 NO Predicted change in Energy=-3.747581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.066727 -0.391014 -0.447703 2 8 0 1.544578 1.223741 -0.449701 3 8 0 3.272713 -0.501259 0.374644 4 6 0 -2.951431 -0.921374 -0.207368 5 6 0 -1.694982 -1.479799 0.036619 6 6 0 -0.582510 -0.647824 0.239929 7 6 0 -0.739521 0.750332 0.188865 8 6 0 -2.002854 1.301184 -0.058081 9 6 0 -3.107372 0.468424 -0.250940 10 1 0 -3.813906 -1.569512 -0.361937 11 1 0 -1.580806 -2.561299 0.077460 12 1 0 -2.126279 2.382895 -0.100548 13 1 0 -4.089406 0.900147 -0.439107 14 6 0 0.458098 1.631156 0.385134 15 6 0 0.750349 -1.219611 0.545177 16 1 0 0.799670 1.635128 1.438213 17 1 0 0.274155 2.670838 0.040812 18 1 0 0.980070 -1.120995 1.628890 19 1 0 0.802205 -2.306647 0.344032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.697079 0.000000 3 O 1.463834 2.577134 0.000000 4 C 5.051827 4.987419 6.265397 0.000000 5 C 3.945945 4.247398 5.074426 1.396435 0.000000 6 C 2.749045 2.915964 3.860359 2.426251 1.403964 7 C 3.095630 2.418470 4.207020 2.800740 2.430960 8 C 4.424571 3.569823 5.591748 2.421126 2.799575 9 C 5.248682 4.717060 6.483604 1.399198 2.423450 10 H 5.998171 6.043452 7.204434 1.089879 2.157946 11 H 4.276731 4.936847 5.280977 2.156176 1.088277 12 H 5.039483 3.865325 6.139484 3.407416 3.889118 13 H 6.290083 5.643279 7.538363 2.160238 3.409358 14 C 2.714863 1.429467 3.531198 4.300157 3.799376 15 C 1.845328 2.755095 2.628199 3.789253 2.511170 16 H 3.044235 2.070831 3.436752 4.828499 4.229720 17 H 3.581467 1.987126 4.377784 4.834251 4.594052 18 H 2.454778 3.183865 2.685780 4.343776 3.133684 19 H 2.428067 3.693883 3.060028 4.038912 2.648419 6 7 8 9 10 6 C 0.000000 7 C 1.407870 0.000000 8 C 2.429983 1.400153 0.000000 9 C 2.803907 2.424792 1.396655 0.000000 10 H 3.413747 3.890616 3.407804 2.159790 0.000000 11 H 2.164343 3.418635 3.887836 3.408442 2.482629 12 H 3.418246 2.161509 1.089558 2.156470 4.305570 13 H 3.893022 3.411527 2.158636 1.089119 2.486176 14 C 2.509521 1.499555 2.522222 3.803829 5.390028 15 C 1.482103 2.495465 3.781329 4.285473 4.666659 16 H 2.925436 2.170909 3.194457 4.413549 5.898757 17 H 3.433226 2.176650 2.659041 4.046044 5.903813 18 H 2.143539 2.921050 4.196505 4.771499 5.210256 19 H 2.163323 3.427261 4.587646 4.831129 4.727604 11 12 13 14 15 11 H 0.000000 12 H 4.977378 0.000000 13 H 4.305987 2.483351 0.000000 14 C 4.672095 2.734959 4.679053 0.000000 15 C 2.730049 4.655105 5.374515 2.870174 0.000000 16 H 5.012815 3.389413 5.288440 1.107097 2.991568 17 H 5.551350 2.421771 4.733533 1.110554 3.951802 18 H 3.322574 4.991754 5.836199 3.064918 1.112174 19 H 2.411358 5.546664 5.901245 3.953023 1.106705 16 17 18 19 16 H 0.000000 17 H 1.817027 0.000000 18 H 2.768595 4.171127 0.000000 19 H 4.090823 5.014592 1.757346 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 16 0 2.024815 -0.313747 -0.498931 2 8 0 1.468558 1.287752 -0.422381 3 8 0 3.247159 -0.432639 0.297656 4 6 0 -2.975948 -0.964008 -0.198120 5 6 0 -1.703830 -1.504652 0.000502 6 6 0 -0.605859 -0.657928 0.221028 7 6 0 -0.793384 0.737345 0.233108 8 6 0 -2.072274 1.270401 0.031316 9 6 0 -3.162094 0.422620 -0.178936 10 1 0 -3.827059 -1.623707 -0.366175 11 1 0 -1.566024 -2.584140 -0.007380 12 1 0 -2.219359 2.349967 0.037737 13 1 0 -4.156229 0.840343 -0.331855 14 6 0 0.388541 1.635034 0.447293 15 6 0 0.744002 -1.212867 0.478993 16 1 0 0.748438 1.601347 1.493716 17 1 0 0.176540 2.684233 0.151376 18 1 0 0.990621 -1.155790 1.561977 19 1 0 0.815369 -2.288877 0.230186 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4006610 0.6893420 0.5648013 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5273765495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000214 -0.000268 0.000145 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) = -0.781319893345E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000903932 0.001744288 0.001252873 2 8 -0.001643635 -0.005173134 -0.001135890 3 8 -0.002437697 0.000107198 -0.000067438 4 6 0.000139927 -0.000384377 0.000094751 5 6 -0.000504617 0.000136790 -0.000440909 6 6 0.000490435 -0.000356027 0.001124578 7 6 -0.001519247 -0.001325599 -0.000483256 8 6 -0.000626333 0.000291372 -0.000238739 9 6 -0.000225081 0.000185382 -0.000155958 10 1 0.000308082 0.000075258 0.000059965 11 1 -0.000051431 -0.000006476 -0.000142242 12 1 -0.000056980 0.000057011 -0.000060380 13 1 0.000273102 -0.000010284 0.000084666 14 6 0.001912593 0.001517468 0.000201208 15 6 0.000895066 0.000725487 -0.000832315 16 1 -0.000200680 0.000928205 0.000389063 17 1 0.001185704 0.000732264 0.001271605 18 1 0.000223131 -0.000059492 -0.000993504 19 1 0.000933729 0.000814664 0.000071923 ------------------------------------------------------------------- Cartesian Forces: Max 0.005173134 RMS 0.001066171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008930491 RMS 0.001916311 Search for a local minimum. Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 17 DE= -4.60D-04 DEPred=-3.75D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.4270D+00 5.3874D-01 Trust test= 1.23D+00 RLast= 1.80D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 -1 1 0 1 0 -1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00556 0.00886 0.01486 0.02055 Eigenvalues --- 0.02059 0.02061 0.02074 0.02078 0.02082 Eigenvalues --- 0.02258 0.04891 0.05258 0.05923 0.08620 Eigenvalues --- 0.10142 0.11061 0.15484 0.15986 0.16000 Eigenvalues --- 0.16010 0.16021 0.16504 0.17160 0.21997 Eigenvalues --- 0.22583 0.23829 0.24695 0.24824 0.25851 Eigenvalues --- 0.30012 0.31245 0.35158 0.37029 0.37140 Eigenvalues --- 0.37230 0.37231 0.37259 0.37625 0.39682 Eigenvalues --- 0.39908 0.42339 0.43276 0.44390 0.45483 Eigenvalues --- 0.45715 0.49672 0.72243 0.85965 1.00232 Eigenvalues --- 5.30435 RFO step: Lambda=-1.00707615D-03 EMin= 2.70383883D-03 Quartic linear search produced a step of 0.77081. Iteration 1 RMS(Cart)= 0.03554894 RMS(Int)= 0.02121515 Iteration 2 RMS(Cart)= 0.02768864 RMS(Int)= 0.00143093 Iteration 3 RMS(Cart)= 0.00092909 RMS(Int)= 0.00119916 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00119916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20702 -0.00223 0.00330 -0.00018 0.00311 3.21013 R2 2.76625 -0.00205 0.00159 0.00090 0.00249 2.76874 R3 2.70130 -0.00371 -0.00245 0.00575 0.00279 2.70409 R4 3.75512 0.00193 -0.00582 0.01147 0.00502 3.76014 R5 2.63888 0.00017 0.00178 -0.00042 0.00137 2.64025 R6 2.64410 0.00104 -0.00072 -0.00081 -0.00153 2.64257 R7 2.05957 -0.00030 0.00023 -0.00049 -0.00027 2.05931 R8 2.65311 -0.00006 -0.00003 -0.00013 -0.00015 2.65295 R9 2.05654 0.00000 -0.00020 -0.00024 -0.00044 2.05610 R10 2.66049 -0.00175 -0.00146 0.00151 0.00005 2.66054 R11 2.80077 0.00091 0.00308 -0.00067 0.00241 2.80318 R12 2.64591 0.00013 -0.00248 -0.00068 -0.00316 2.64275 R13 2.83375 -0.00006 -0.00191 0.01443 0.01252 2.84627 R14 2.63930 0.00019 0.00127 0.00074 0.00201 2.64131 R15 2.05897 0.00007 -0.00036 -0.00005 -0.00041 2.05855 R16 2.05814 -0.00026 0.00026 -0.00036 -0.00010 2.05804 R17 2.09211 0.00031 -0.00110 -0.00014 -0.00124 2.09087 R18 2.09864 -0.00051 0.00079 -0.00576 -0.00317 2.09547 R19 2.10170 -0.00093 -0.00035 -0.00034 -0.00069 2.10101 R20 2.09137 -0.00077 0.00143 0.00040 0.00183 2.09319 A1 1.90265 -0.00053 -0.00004 -0.00242 -0.00246 1.90019 A2 2.09943 -0.00205 -0.00578 0.00229 0.00379 2.10321 A3 2.66666 -0.00310 0.00456 0.01466 0.01186 2.67852 A4 2.09778 0.00045 -0.00110 -0.00009 -0.00120 2.09658 A5 2.09323 -0.00036 0.00024 -0.00124 -0.00100 2.09223 A6 2.09218 -0.00010 0.00087 0.00133 0.00220 2.09438 A7 2.09587 -0.00073 0.00125 0.00012 0.00137 2.09724 A8 2.09250 0.00029 -0.00144 -0.00183 -0.00326 2.08924 A9 2.09478 0.00044 0.00019 0.00170 0.00189 2.09667 A10 2.08849 -0.00005 -0.00106 0.00035 -0.00074 2.08775 A11 2.11040 0.00383 -0.00426 -0.00037 -0.00464 2.10575 A12 2.08392 -0.00376 0.00512 0.00032 0.00542 2.08933 A13 2.09178 0.00181 0.00055 -0.00113 -0.00061 2.09116 A14 2.08234 -0.00756 -0.00099 -0.00336 -0.00438 2.07796 A15 2.10900 0.00574 0.00064 0.00441 0.00502 2.11403 A16 2.09824 -0.00152 0.00135 0.00059 0.00193 2.10018 A17 2.09402 0.00082 -0.00123 -0.00019 -0.00143 2.09259 A18 2.09092 0.00070 -0.00012 -0.00040 -0.00052 2.09040 A19 2.09417 0.00003 -0.00095 0.00009 -0.00087 2.09331 A20 2.09394 0.00009 0.00086 0.00093 0.00179 2.09573 A21 2.09506 -0.00012 0.00010 -0.00104 -0.00094 2.09412 A22 1.94246 -0.00893 -0.01618 -0.01588 -0.03167 1.91080 A23 1.89868 0.00187 0.00581 0.01454 0.02076 1.91945 A24 1.95305 0.00140 -0.00076 0.00386 0.00288 1.95593 A25 1.95740 0.00332 0.01304 0.00001 0.01242 1.96982 A26 1.92054 -0.00124 0.00083 -0.00931 -0.00743 1.91311 A27 1.93075 0.00055 -0.00440 -0.00094 -0.00535 1.92540 A28 1.96454 0.00168 -0.00579 0.00703 0.00123 1.96576 A29 1.82814 -0.00042 0.00238 0.00307 0.00543 1.83357 D1 -1.76211 0.00149 0.04611 0.18379 0.22810 -1.53401 D2 -1.93289 0.00192 0.10184 0.31943 0.42307 -1.50982 D3 -0.90622 0.00249 -0.04282 -0.11942 -0.16105 -1.06727 D4 1.25350 -0.00041 -0.05061 -0.11505 -0.16451 1.08900 D5 0.00051 0.00028 -0.00264 0.00367 0.00104 0.00155 D6 3.13295 0.00055 -0.00273 0.00278 0.00006 3.13301 D7 -3.13845 -0.00003 -0.00259 0.00172 -0.00087 -3.13932 D8 -0.00600 0.00025 -0.00268 0.00082 -0.00185 -0.00785 D9 0.00674 -0.00018 -0.00013 0.00303 0.00290 0.00965 D10 -3.13901 -0.00022 0.00022 -0.00120 -0.00099 -3.14000 D11 -3.13748 0.00013 -0.00018 0.00498 0.00481 -3.13267 D12 -0.00005 0.00009 0.00016 0.00075 0.00092 0.00087 D13 -0.00629 0.00004 0.00204 -0.01140 -0.00936 -0.01566 D14 3.10557 0.00108 -0.00836 0.00047 -0.00786 3.09771 D15 -3.13873 -0.00024 0.00214 -0.01048 -0.00835 3.13611 D16 -0.02687 0.00081 -0.00826 0.00139 -0.00685 -0.03371 D17 0.00486 -0.00045 0.00130 0.01246 0.01375 0.01861 D18 -3.12446 0.00008 -0.00994 0.02041 0.01046 -3.11400 D19 -3.10746 -0.00161 0.01162 0.00079 0.01243 -3.09502 D20 0.04641 -0.00108 0.00038 0.00873 0.00915 0.05556 D21 -1.79223 -0.00093 0.00455 0.02575 0.03029 -1.76194 D22 0.24626 -0.00003 0.00092 0.03343 0.03436 0.28062 D23 1.31971 0.00018 -0.00588 0.03758 0.03169 1.35140 D24 -2.92499 0.00107 -0.00951 0.04527 0.03576 -2.88923 D25 0.00237 0.00055 -0.00406 -0.00584 -0.00990 -0.00753 D26 -3.13889 0.00035 -0.00339 -0.00057 -0.00396 3.14033 D27 3.13149 -0.00008 0.00734 -0.01396 -0.00661 3.12488 D28 -0.00977 -0.00029 0.00801 -0.00869 -0.00067 -0.01044 D29 0.86917 -0.00308 0.01514 0.01090 0.02688 0.89605 D30 -1.25932 -0.00009 0.01992 0.00077 0.02076 -1.23857 D31 2.85577 -0.00205 0.00961 0.01012 0.01882 2.87460 D32 -2.26002 -0.00251 0.00379 0.01896 0.02358 -2.23644 D33 1.89467 0.00048 0.00856 0.00884 0.01747 1.91214 D34 -0.27342 -0.00148 -0.00175 0.01819 0.01553 -0.25789 D35 -0.00818 -0.00023 0.00348 -0.00193 0.00155 -0.00663 D36 3.13758 -0.00019 0.00313 0.00230 0.00543 -3.14018 D37 3.13308 -0.00003 0.00281 -0.00719 -0.00438 3.12870 D38 -0.00435 0.00001 0.00246 -0.00296 -0.00050 -0.00485 Item Value Threshold Converged? Maximum Force 0.008930 0.000450 NO RMS Force 0.001916 0.000300 NO Maximum Displacement 0.305974 0.001800 NO RMS Displacement 0.057400 0.001200 NO Predicted change in Energy=-3.947956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.148860 -0.378142 -0.422639 2 8 0 1.505629 1.189801 -0.538730 3 8 0 3.256321 -0.366263 0.536559 4 6 0 -2.964513 -0.917346 -0.195267 5 6 0 -1.706186 -1.480299 0.032214 6 6 0 -0.588721 -0.653621 0.229098 7 6 0 -0.740152 0.745141 0.177104 8 6 0 -2.004118 1.299815 -0.047570 9 6 0 -3.115815 0.472407 -0.229641 10 1 0 -3.829133 -1.563432 -0.345391 11 1 0 -1.597689 -2.562406 0.065553 12 1 0 -2.123011 2.381933 -0.086877 13 1 0 -4.097294 0.910389 -0.405539 14 6 0 0.473426 1.619435 0.354340 15 6 0 0.741650 -1.238519 0.526442 16 1 0 0.845811 1.607439 1.396164 17 1 0 0.300714 2.666530 0.032832 18 1 0 0.959623 -1.168679 1.614434 19 1 0 0.794099 -2.319673 0.291305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.698726 0.000000 3 O 1.465153 2.577306 0.000000 4 C 5.146749 4.953807 6.287929 0.000000 5 C 4.035222 4.215586 5.110960 1.397158 0.000000 6 C 2.827543 2.893798 3.868005 2.427761 1.403882 7 C 3.157190 2.398682 4.163680 2.801840 2.430390 8 C 4.494824 3.545655 5.548806 2.420739 2.797170 9 C 5.336430 4.686997 6.472601 1.398387 2.422537 10 H 6.094856 6.006443 7.239800 1.089739 2.157869 11 H 4.364169 4.906608 5.348487 2.154636 1.088044 12 H 5.097021 3.846085 6.072764 3.406628 3.886484 13 H 6.377698 5.611466 7.522835 2.160561 3.409459 14 C 2.720495 1.430944 3.423552 4.307755 3.803002 15 C 1.902956 2.759528 2.661674 3.789415 2.508908 16 H 2.991407 2.086527 3.231869 4.840018 4.231687 17 H 3.590700 1.989782 4.264644 4.853649 4.606933 18 H 2.487750 3.239856 2.660923 4.328630 3.115616 19 H 2.472778 3.675818 3.152538 4.041094 2.650113 6 7 8 9 10 6 C 0.000000 7 C 1.407895 0.000000 8 C 2.428128 1.398482 0.000000 9 C 2.804387 2.425613 1.397721 0.000000 10 H 3.414390 3.891569 3.408454 2.160292 0.000000 11 H 2.165231 3.418725 3.885194 3.406162 2.479146 12 H 3.415914 2.158951 1.089339 2.156926 4.306226 13 H 3.893452 3.411331 2.158976 1.089068 2.489040 14 C 2.512096 1.506179 2.530200 3.813051 5.397432 15 C 1.483377 2.500536 3.783104 4.287070 4.664517 16 H 2.921014 2.178290 3.209533 4.430127 5.911222 17 H 3.442821 2.189967 2.680789 4.068875 5.923788 18 H 2.140517 2.935620 4.199939 4.764765 5.189309 19 H 2.166054 3.429293 4.587543 4.832652 4.727743 11 12 13 14 15 11 H 0.000000 12 H 4.974503 0.000000 13 H 4.304678 2.482898 0.000000 14 C 4.675544 2.741816 4.687392 0.000000 15 C 2.727197 4.657264 5.376037 2.875668 0.000000 16 H 5.012867 3.407808 5.307194 1.106442 2.977708 17 H 5.562983 2.443311 4.755909 1.108875 3.960743 18 H 3.298690 5.000394 5.828828 3.098033 1.111808 19 H 2.414650 5.545958 5.902933 3.952642 1.107671 16 17 18 19 16 H 0.000000 17 H 1.810381 0.000000 18 H 2.787011 4.200531 0.000000 19 H 4.079902 5.017216 1.761493 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 16 0 2.092570 -0.323851 -0.502414 2 8 0 1.431097 1.240765 -0.512458 3 8 0 3.222605 -0.354676 0.429651 4 6 0 -3.008212 -0.933342 -0.186879 5 6 0 -1.739215 -1.494129 -0.021908 6 6 0 -0.625656 -0.667523 0.196253 7 6 0 -0.792264 0.730099 0.228865 8 6 0 -2.066748 1.282396 0.066349 9 6 0 -3.174178 0.454273 -0.137206 10 1 0 -3.869692 -1.579489 -0.353844 11 1 0 -1.619140 -2.575056 -0.053806 12 1 0 -2.197359 2.363560 0.092534 13 1 0 -4.163930 0.890480 -0.264414 14 6 0 0.416427 1.606465 0.427920 15 6 0 0.717260 -1.253425 0.427993 16 1 0 0.813861 1.538689 1.458292 17 1 0 0.225579 2.668315 0.171690 18 1 0 0.960626 -1.243922 1.512796 19 1 0 0.774841 -2.318567 0.129511 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4156108 0.6789744 0.5606121 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1397005582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000429 0.000948 0.002124 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772903624289E-01 A.U. after 18 cycles NFock= 17 Conv=0.38D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.017618314 0.000222994 0.014681271 2 8 0.003033041 -0.005809550 -0.001600806 3 8 -0.003488336 -0.001288697 -0.002498816 4 6 0.000637045 -0.000601225 0.000074573 5 6 -0.000938655 0.000125400 -0.000359760 6 6 0.004979894 -0.000986960 -0.000421149 7 6 0.001336121 0.000975019 0.002177682 8 6 -0.001241818 0.000975425 -0.001027367 9 6 0.000193846 0.000804945 -0.000272084 10 1 0.000254711 0.000186924 0.000139473 11 1 0.000183562 -0.000042952 -0.000052597 12 1 -0.000212283 0.000171914 0.000016186 13 1 0.000306133 -0.000093824 0.000242424 14 6 -0.001669143 -0.002814830 -0.001490631 15 6 0.011268547 0.003505713 -0.007126659 16 1 0.000410018 0.000278892 -0.000226947 17 1 0.000428187 0.000374883 0.000485455 18 1 0.000975017 0.000627185 -0.002472374 19 1 0.001162428 0.003388745 -0.000267873 ------------------------------------------------------------------- Cartesian Forces: Max 0.017618314 RMS 0.003874618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055790562 RMS 0.012801170 Search for a local minimum. Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 18 17 DE= 8.42D-04 DEPred=-3.95D-04 R=-2.13D+00 Trust test=-2.13D+00 RLast= 5.43D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 1 1 0 -1 1 0 1 0 -1 1 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63788. Iteration 1 RMS(Cart)= 0.02775939 RMS(Int)= 0.00675721 Iteration 2 RMS(Cart)= 0.01052804 RMS(Int)= 0.00025516 Iteration 3 RMS(Cart)= 0.00012455 RMS(Int)= 0.00024284 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00024284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21013 -0.00618 -0.00198 0.00000 -0.00198 3.20814 R2 2.76874 -0.00428 -0.00159 0.00000 -0.00159 2.76715 R3 2.70409 -0.03235 -0.00178 0.00000 -0.00170 2.70239 R4 3.76014 0.01081 -0.00320 0.00000 -0.00303 3.75711 R5 2.64025 0.00290 -0.00087 0.00000 -0.00087 2.63937 R6 2.64257 0.00535 0.00098 0.00000 0.00098 2.64355 R7 2.05931 -0.00033 0.00017 0.00000 0.00017 2.05948 R8 2.65295 -0.00131 0.00010 0.00000 0.00010 2.65305 R9 2.05610 0.00006 0.00028 0.00000 0.00028 2.05639 R10 2.66054 -0.00994 -0.00003 0.00000 -0.00003 2.66051 R11 2.80318 0.00708 -0.00154 0.00000 -0.00154 2.80164 R12 2.64275 -0.00211 0.00201 0.00000 0.00202 2.64476 R13 2.84627 -0.01938 -0.00798 0.00000 -0.00798 2.83828 R14 2.64131 0.00065 -0.00129 0.00000 -0.00129 2.64002 R15 2.05855 0.00019 0.00026 0.00000 0.00026 2.05882 R16 2.05804 -0.00035 0.00006 0.00000 0.00006 2.05810 R17 2.09087 -0.00008 0.00079 0.00000 0.00079 2.09166 R18 2.09547 -0.00020 0.00202 0.00000 0.00161 2.09708 R19 2.10101 -0.00219 0.00044 0.00000 0.00044 2.10145 R20 2.09319 -0.00320 -0.00116 0.00000 -0.00116 2.09203 A1 1.90019 0.00317 0.00157 0.00000 0.00157 1.90176 A2 2.10321 -0.03348 -0.00242 0.00000 -0.00394 2.09927 A3 2.67852 -0.03889 -0.00756 0.00000 -0.00610 2.67242 A4 2.09658 0.00250 0.00077 0.00000 0.00077 2.09734 A5 2.09223 -0.00127 0.00064 0.00000 0.00064 2.09286 A6 2.09438 -0.00124 -0.00140 0.00000 -0.00141 2.09298 A7 2.09724 -0.00423 -0.00087 0.00000 -0.00087 2.09637 A8 2.08924 0.00232 0.00208 0.00000 0.00208 2.09132 A9 2.09667 0.00193 -0.00121 0.00000 -0.00121 2.09546 A10 2.08775 -0.00157 0.00047 0.00000 0.00048 2.08823 A11 2.10575 0.01842 0.00296 0.00000 0.00296 2.10872 A12 2.08933 -0.01672 -0.00346 0.00000 -0.00346 2.08587 A13 2.09116 0.01229 0.00039 0.00000 0.00040 2.09156 A14 2.07796 -0.04570 0.00279 0.00000 0.00279 2.08075 A15 2.11403 0.03338 -0.00321 0.00000 -0.00321 2.11082 A16 2.10018 -0.00897 -0.00123 0.00000 -0.00123 2.09895 A17 2.09259 0.00468 0.00091 0.00000 0.00091 2.09350 A18 2.09040 0.00430 0.00033 0.00000 0.00033 2.09074 A19 2.09331 0.00003 0.00055 0.00000 0.00055 2.09386 A20 2.09573 0.00003 -0.00114 0.00000 -0.00114 2.09459 A21 2.09412 -0.00006 0.00060 0.00000 0.00060 2.09472 A22 1.91080 -0.05579 0.02020 0.00000 0.02009 1.93088 A23 1.91945 0.00800 -0.01325 0.00000 -0.01331 1.90614 A24 1.95593 0.00649 -0.00184 0.00000 -0.00181 1.95412 A25 1.96982 0.01972 -0.00792 0.00000 -0.00790 1.96191 A26 1.91311 -0.00340 0.00474 0.00000 0.00460 1.91771 A27 1.92540 0.00200 0.00341 0.00000 0.00341 1.92881 A28 1.96576 0.00201 -0.00078 0.00000 -0.00078 1.96498 A29 1.83357 0.00001 -0.00346 0.00000 -0.00347 1.83011 D1 -1.53401 0.00762 -0.14550 0.00000 -0.14514 -1.67915 D2 -1.50982 -0.00593 -0.26987 0.00000 -0.27023 -1.78005 D3 -1.06727 0.02048 0.10273 0.00000 0.10258 -0.96469 D4 1.08900 -0.00347 0.10494 0.00000 0.10478 1.19377 D5 0.00155 0.00135 -0.00066 0.00000 -0.00066 0.00089 D6 3.13301 0.00309 -0.00004 0.00000 -0.00004 3.13298 D7 -3.13932 -0.00037 0.00055 0.00000 0.00055 -3.13876 D8 -0.00785 0.00137 0.00118 0.00000 0.00118 -0.00667 D9 0.00965 -0.00135 -0.00185 0.00000 -0.00185 0.00779 D10 -3.14000 -0.00127 0.00063 0.00000 0.00063 -3.13936 D11 -3.13267 0.00037 -0.00307 0.00000 -0.00307 -3.13574 D12 0.00087 0.00046 -0.00058 0.00000 -0.00058 0.00029 D13 -0.01566 0.00139 0.00597 0.00000 0.00597 -0.00968 D14 3.09771 0.00639 0.00501 0.00000 0.00502 3.10272 D15 3.13611 -0.00035 0.00533 0.00000 0.00533 3.14143 D16 -0.03371 0.00465 0.00437 0.00000 0.00437 -0.02935 D17 0.01861 -0.00396 -0.00877 0.00000 -0.00877 0.00984 D18 -3.11400 -0.00061 -0.00667 0.00000 -0.00668 -3.12067 D19 -3.09502 -0.00948 -0.00793 0.00000 -0.00793 -3.10295 D20 0.05556 -0.00613 -0.00583 0.00000 -0.00583 0.04972 D21 -1.76194 -0.00393 -0.01932 0.00000 -0.01932 -1.78126 D22 0.28062 -0.00134 -0.02192 0.00000 -0.02192 0.25870 D23 1.35140 0.00132 -0.02022 0.00000 -0.02022 1.33119 D24 -2.88923 0.00391 -0.02281 0.00000 -0.02281 -2.91204 D25 -0.00753 0.00403 0.00631 0.00000 0.00632 -0.00122 D26 3.14033 0.00225 0.00253 0.00000 0.00253 -3.14033 D27 3.12488 0.00019 0.00422 0.00000 0.00422 3.12910 D28 -0.01044 -0.00160 0.00043 0.00000 0.00043 -0.01001 D29 0.89605 -0.02285 -0.01714 0.00000 -0.01730 0.87875 D30 -1.23857 0.00182 -0.01324 0.00000 -0.01325 -1.25182 D31 2.87460 -0.01411 -0.01201 0.00000 -0.01184 2.86275 D32 -2.23644 -0.01933 -0.01504 0.00000 -0.01520 -2.25163 D33 1.91214 0.00534 -0.01114 0.00000 -0.01115 1.90098 D34 -0.25789 -0.01059 -0.00991 0.00000 -0.00974 -0.26763 D35 -0.00663 -0.00138 -0.00099 0.00000 -0.00099 -0.00762 D36 -3.14018 -0.00146 -0.00346 0.00000 -0.00346 3.13954 D37 3.12870 0.00040 0.00279 0.00000 0.00279 3.13150 D38 -0.00485 0.00032 0.00032 0.00000 0.00032 -0.00453 Item Value Threshold Converged? Maximum Force 0.055791 0.000450 NO RMS Force 0.012801 0.000300 NO Maximum Displacement 0.183615 0.001800 NO RMS Displacement 0.036118 0.001200 NO Predicted change in Energy=-6.094242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.093018 -0.389122 -0.435834 2 8 0 1.530556 1.211938 -0.484249 3 8 0 3.265104 -0.455446 0.439394 4 6 0 -2.955946 -0.919970 -0.202310 5 6 0 -1.698513 -1.479759 0.034882 6 6 0 -0.584282 -0.649453 0.235171 7 6 0 -0.739613 0.748893 0.183908 8 6 0 -2.003498 1.300854 -0.054147 9 6 0 -3.110566 0.469784 -0.242417 10 1 0 -3.819151 -1.567560 -0.354725 11 1 0 -1.586110 -2.561462 0.072902 12 1 0 -2.125556 2.382689 -0.095362 13 1 0 -4.092635 0.903559 -0.425501 14 6 0 0.463748 1.627638 0.372573 15 6 0 0.748018 -1.225700 0.536682 16 1 0 0.817233 1.625933 1.421469 17 1 0 0.283305 2.669881 0.036928 18 1 0 0.974209 -1.137480 1.621897 19 1 0 0.800179 -2.310710 0.323131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.697676 0.000000 3 O 1.464312 2.577197 0.000000 4 C 5.082162 4.975261 6.271286 0.000000 5 C 3.973256 4.235754 5.084323 1.396697 0.000000 6 C 2.772356 2.907728 3.859679 2.426800 1.403935 7 C 3.114957 2.411330 4.189685 2.801142 2.430758 8 C 4.447825 3.561240 5.575512 2.420985 2.798705 9 C 5.277539 4.706303 6.478432 1.398904 2.423119 10 H 6.029016 6.030071 7.214852 1.089828 2.157918 11 H 4.302773 4.925706 5.301311 2.155618 1.088192 12 H 5.059173 3.858633 6.115569 3.407131 3.888165 13 H 6.319291 5.631947 7.532016 2.160355 3.409395 14 C 2.715762 1.430045 3.491603 4.302918 3.800700 15 C 1.858676 2.756220 2.634099 3.789318 2.510351 16 H 3.022855 2.076532 3.359863 4.832718 4.230475 17 H 3.585536 1.988179 4.338291 4.841179 4.598600 18 H 2.458868 3.203926 2.666774 4.338336 3.127173 19 H 2.437203 3.687054 3.087293 4.039644 2.648967 6 7 8 9 10 6 C 0.000000 7 C 1.407880 0.000000 8 C 2.429315 1.399548 0.000000 9 C 2.804084 2.425092 1.397041 0.000000 10 H 3.413982 3.890968 3.408041 2.159971 0.000000 11 H 2.164664 3.418674 3.886881 3.407616 2.481366 12 H 3.417405 2.160583 1.089479 2.156635 4.305810 13 H 3.893182 3.411460 2.158759 1.089101 2.487213 14 C 2.510456 1.501954 2.525110 3.807172 5.392724 15 C 1.482564 2.497302 3.781983 4.286063 4.665888 16 H 2.923855 2.173598 3.199944 4.419593 5.903331 17 H 3.436566 2.181321 2.666833 4.054235 5.910960 18 H 2.142446 2.926329 4.197777 4.769104 5.202721 19 H 2.164312 3.428048 4.587628 4.831658 4.727576 11 12 13 14 15 11 H 0.000000 12 H 4.976339 0.000000 13 H 4.305513 2.483187 0.000000 14 C 4.673358 2.737437 4.682076 0.000000 15 C 2.729012 4.655898 5.375079 2.872156 0.000000 16 H 5.012880 3.396096 5.295274 1.106859 2.986545 17 H 5.555444 2.429525 4.741581 1.109725 3.954905 18 H 3.313962 4.994909 5.833574 3.076890 1.112042 19 H 2.412440 5.546445 5.901830 3.953000 1.107055 16 17 18 19 16 H 0.000000 17 H 1.814349 0.000000 18 H 2.775115 4.181564 0.000000 19 H 4.087027 5.015512 1.758849 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 16 0 2.046493 -0.318085 -0.499270 2 8 0 1.454893 1.272633 -0.457670 3 8 0 3.237288 -0.405219 0.348448 4 6 0 -2.986422 -0.954015 -0.193115 5 6 0 -1.714669 -1.501131 -0.008531 6 6 0 -0.611440 -0.660932 0.210521 7 6 0 -0.792528 0.735099 0.231294 8 6 0 -2.070608 1.274320 0.045588 9 6 0 -3.166418 0.432904 -0.161640 10 1 0 -3.840971 -1.609397 -0.360284 11 1 0 -1.582373 -2.581109 -0.026080 12 1 0 -2.212625 2.354405 0.060143 13 1 0 -4.159565 0.856680 -0.303808 14 6 0 0.398703 1.625905 0.439376 15 6 0 0.736764 -1.226231 0.457054 16 1 0 0.773618 1.579502 1.479772 17 1 0 0.192981 2.679764 0.159110 18 1 0 0.983585 -1.186988 1.540648 19 1 0 0.803735 -2.298330 0.189308 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4070752 0.6863335 0.5636552 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4490215094 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: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000205 0.000254 0.000657 Ang= -0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000187 -0.000688 -0.001467 Ang= 0.19 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) = -0.783225155000E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003874757 0.001860561 0.004707295 2 8 -0.000376674 -0.005543863 -0.001039297 3 8 -0.002683557 -0.000301238 -0.000729315 4 6 0.000315112 -0.000451838 0.000084036 5 6 -0.000634249 0.000138863 -0.000393216 6 6 0.001828409 -0.000586264 0.000565170 7 6 -0.000499623 -0.000483937 0.000483960 8 6 -0.000837242 0.000525090 -0.000522969 9 6 -0.000071340 0.000398216 -0.000196611 10 1 0.000286824 0.000113373 0.000087014 11 1 0.000030829 -0.000021817 -0.000108225 12 1 -0.000110926 0.000102448 -0.000033297 13 1 0.000280295 -0.000038525 0.000140841 14 6 0.000685070 -0.000012520 -0.000445658 15 6 0.003631031 0.001424641 -0.002597861 16 1 0.000015540 0.000707283 0.000175034 17 1 0.000894815 0.000685615 0.000957022 18 1 0.000263647 0.000007716 -0.001146317 19 1 0.000856796 0.001476194 0.000012394 ------------------------------------------------------------------- Cartesian Forces: Max 0.005543863 RMS 0.001434924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020863549 RMS 0.004548673 Search for a local minimum. Step number 19 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 18 17 19 ITU= 0 -1 1 1 1 1 1 0 -1 1 0 1 0 -1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00457 0.00574 0.00880 0.01505 0.02054 Eigenvalues --- 0.02059 0.02061 0.02076 0.02078 0.02083 Eigenvalues --- 0.02330 0.04923 0.05332 0.06006 0.07944 Eigenvalues --- 0.10064 0.11092 0.15320 0.15984 0.16000 Eigenvalues --- 0.16003 0.16023 0.16601 0.17197 0.21998 Eigenvalues --- 0.22595 0.23877 0.24583 0.24765 0.25783 Eigenvalues --- 0.29404 0.31345 0.35547 0.37056 0.37159 Eigenvalues --- 0.37230 0.37230 0.37258 0.37694 0.39052 Eigenvalues --- 0.39816 0.41996 0.43205 0.44436 0.45494 Eigenvalues --- 0.45642 0.49318 0.78960 0.85700 0.98790 Eigenvalues --- 6.64908 RFO step: Lambda=-5.65549258D-04 EMin= 4.56883183D-03 Quartic linear search produced a step of 0.01318. Iteration 1 RMS(Cart)= 0.02885610 RMS(Int)= 0.00061285 Iteration 2 RMS(Cart)= 0.00067581 RMS(Int)= 0.00005348 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00005348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20814 -0.00353 0.00001 -0.01067 -0.01066 3.19749 R2 2.76715 -0.00257 0.00001 0.00002 0.00003 2.76718 R3 2.70239 -0.01115 0.00001 0.00164 0.00161 2.70401 R4 3.75711 0.00418 0.00003 0.00486 0.00488 3.76199 R5 2.63937 0.00082 0.00001 -0.00093 -0.00093 2.63845 R6 2.64355 0.00210 -0.00001 -0.00053 -0.00054 2.64301 R7 2.05948 -0.00031 0.00000 -0.00099 -0.00100 2.05848 R8 2.65305 -0.00039 0.00000 0.00079 0.00078 2.65384 R9 2.05639 0.00002 0.00000 -0.00018 -0.00018 2.05620 R10 2.66051 -0.00360 0.00000 0.00174 0.00174 2.66225 R11 2.80164 0.00238 0.00001 0.00095 0.00096 2.80260 R12 2.64476 -0.00036 -0.00002 -0.00052 -0.00053 2.64423 R13 2.83828 -0.00535 0.00006 0.00897 0.00903 2.84731 R14 2.64002 0.00021 0.00001 -0.00025 -0.00024 2.63979 R15 2.05882 0.00012 0.00000 -0.00020 -0.00020 2.05862 R16 2.05810 -0.00029 0.00000 -0.00095 -0.00095 2.05715 R17 2.09166 0.00017 -0.00001 -0.00032 -0.00032 2.09134 R18 2.09708 -0.00035 -0.00002 -0.00387 -0.00382 2.09326 R19 2.10145 -0.00106 0.00000 -0.00093 -0.00093 2.10052 R20 2.09203 -0.00141 0.00001 -0.00059 -0.00058 2.09145 A1 1.90176 0.00061 -0.00001 -0.00328 -0.00329 1.89847 A2 2.09927 -0.01033 0.00000 0.00720 0.00751 2.10678 A3 2.67242 -0.01266 0.00008 0.00745 0.00723 2.67965 A4 2.09734 0.00100 -0.00001 -0.00034 -0.00035 2.09699 A5 2.09286 -0.00059 0.00000 -0.00107 -0.00107 2.09179 A6 2.09298 -0.00041 0.00001 0.00141 0.00142 2.09439 A7 2.09637 -0.00155 0.00001 0.00184 0.00185 2.09821 A8 2.09132 0.00079 -0.00002 -0.00212 -0.00213 2.08918 A9 2.09546 0.00076 0.00001 0.00025 0.00026 2.09573 A10 2.08823 -0.00052 0.00000 -0.00201 -0.00202 2.08621 A11 2.10872 0.00716 -0.00002 -0.00486 -0.00489 2.10383 A12 2.08587 -0.00659 0.00003 0.00687 0.00689 2.09277 A13 2.09156 0.00442 0.00000 -0.00023 -0.00024 2.09132 A14 2.08075 -0.01671 -0.00002 0.00355 0.00353 2.08428 A15 2.11082 0.01228 0.00002 -0.00336 -0.00333 2.10749 A16 2.09895 -0.00337 0.00001 0.00128 0.00129 2.10023 A17 2.09350 0.00179 -0.00001 -0.00070 -0.00071 2.09279 A18 2.09074 0.00158 0.00000 -0.00058 -0.00059 2.09015 A19 2.09386 0.00003 0.00000 -0.00058 -0.00059 2.09327 A20 2.09459 0.00007 0.00001 0.00137 0.00138 2.09597 A21 2.09472 -0.00010 0.00000 -0.00079 -0.00080 2.09393 A22 1.93088 -0.02086 -0.00015 -0.01535 -0.01547 1.91541 A23 1.90614 0.00346 0.00010 0.01092 0.01105 1.91719 A24 1.95412 0.00297 0.00001 0.00121 0.00124 1.95535 A25 1.96191 0.00696 0.00006 0.00879 0.00881 1.97073 A26 1.91771 -0.00160 -0.00004 -0.00950 -0.00948 1.90823 A27 1.92881 0.00069 -0.00003 -0.00125 -0.00128 1.92753 A28 1.96498 0.00153 0.00001 0.00535 0.00536 1.97034 A29 1.83011 -0.00029 0.00003 -0.00111 -0.00109 1.82902 D1 -1.67915 0.00177 0.00109 0.08053 0.08150 -1.59765 D2 -1.78005 0.00106 0.00201 0.11964 0.12178 -1.65828 D3 -0.96469 0.00654 -0.00077 -0.02784 -0.02852 -0.99320 D4 1.19377 -0.00131 -0.00079 -0.02911 -0.02985 1.16392 D5 0.00089 0.00055 0.00000 0.00134 0.00135 0.00223 D6 3.13298 0.00116 0.00000 -0.00103 -0.00103 3.13195 D7 -3.13876 -0.00010 0.00000 0.00323 0.00322 -3.13554 D8 -0.00667 0.00052 -0.00001 0.00086 0.00085 -0.00583 D9 0.00779 -0.00046 0.00001 0.00110 0.00112 0.00891 D10 -3.13936 -0.00047 0.00000 0.00084 0.00084 -3.13852 D11 -3.13574 0.00018 0.00002 -0.00079 -0.00076 -3.13651 D12 0.00029 0.00017 0.00000 -0.00105 -0.00104 -0.00076 D13 -0.00968 0.00037 -0.00004 -0.00482 -0.00486 -0.01455 D14 3.10272 0.00234 -0.00004 -0.00514 -0.00517 3.09755 D15 3.14143 -0.00025 -0.00004 -0.00243 -0.00247 3.13897 D16 -0.02935 0.00173 -0.00003 -0.00275 -0.00278 -0.03212 D17 0.00984 -0.00133 0.00007 0.00588 0.00594 0.01578 D18 -3.12067 -0.00001 0.00005 0.00945 0.00951 -3.11116 D19 -3.10295 -0.00351 0.00006 0.00639 0.00645 -3.09650 D20 0.04972 -0.00219 0.00004 0.00996 0.01001 0.05974 D21 -1.78126 -0.00145 0.00014 0.01607 0.01622 -1.76504 D22 0.25870 -0.00040 0.00016 0.01723 0.01739 0.27609 D23 1.33119 0.00062 0.00015 0.01561 0.01576 1.34695 D24 -2.91204 0.00167 0.00017 0.01677 0.01693 -2.89511 D25 -0.00122 0.00143 -0.00005 -0.00349 -0.00354 -0.00476 D26 -3.14033 0.00084 -0.00002 0.00039 0.00037 -3.13996 D27 3.12910 -0.00011 -0.00003 -0.00709 -0.00711 3.12199 D28 -0.01001 -0.00069 0.00000 -0.00320 -0.00320 -0.01321 D29 0.87875 -0.00798 0.00013 -0.02254 -0.02236 0.85639 D30 -1.25182 0.00035 0.00010 -0.02648 -0.02639 -1.27820 D31 2.86275 -0.00517 0.00009 -0.02157 -0.02154 2.84122 D32 -2.25163 -0.00659 0.00011 -0.01895 -0.01878 -2.27042 D33 1.90098 0.00174 0.00008 -0.02289 -0.02281 1.87817 D34 -0.26763 -0.00378 0.00008 -0.01798 -0.01796 -0.28559 D35 -0.00762 -0.00053 0.00001 -0.00002 -0.00001 -0.00763 D36 3.13954 -0.00052 0.00003 0.00024 0.00026 3.13980 D37 3.13150 0.00006 -0.00002 -0.00389 -0.00392 3.12758 D38 -0.00453 0.00007 0.00000 -0.00364 -0.00365 -0.00817 Item Value Threshold Converged? Maximum Force 0.020864 0.000450 NO RMS Force 0.004549 0.000300 NO Maximum Displacement 0.171296 0.001800 NO RMS Displacement 0.028724 0.001200 NO Predicted change in Energy=-2.918396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.105289 -0.394612 -0.410229 2 8 0 1.523020 1.191194 -0.506003 3 8 0 3.227338 -0.428690 0.530040 4 6 0 -2.956094 -0.919321 -0.196387 5 6 0 -1.696484 -1.478625 0.027117 6 6 0 -0.580213 -0.649875 0.225379 7 6 0 -0.737336 0.749386 0.179579 8 6 0 -2.004004 1.300499 -0.043512 9 6 0 -3.112356 0.470211 -0.226667 10 1 0 -3.818857 -1.567768 -0.343817 11 1 0 -1.584798 -2.560529 0.058187 12 1 0 -2.126808 2.382290 -0.080713 13 1 0 -4.095386 0.905281 -0.398158 14 6 0 0.468716 1.635672 0.353274 15 6 0 0.750480 -1.235342 0.518619 16 1 0 0.821808 1.655482 1.401937 17 1 0 0.295515 2.672832 0.004983 18 1 0 0.973298 -1.167816 1.605511 19 1 0 0.806372 -2.315761 0.285251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.692037 0.000000 3 O 1.464330 2.569457 0.000000 4 C 5.093000 4.961109 6.245258 0.000000 5 C 3.977416 4.216321 5.059577 1.396207 0.000000 6 C 2.771475 2.889298 3.826118 2.428024 1.404349 7 C 3.120436 2.403004 4.150822 2.801575 2.430482 8 C 4.460288 3.558897 5.539494 2.420217 2.796979 9 C 5.292016 4.699421 6.447662 1.398618 2.422202 10 H 6.039553 6.014468 7.190965 1.089301 2.156387 11 H 4.304341 4.904312 5.284320 2.153793 1.088097 12 H 5.072515 3.862749 6.077953 3.406131 3.886319 13 H 6.335474 5.626710 7.500888 2.160525 3.408606 14 C 2.717234 1.430900 3.450048 4.308067 3.807009 15 C 1.845290 2.744949 2.604927 3.788112 2.507667 16 H 3.022276 2.085065 3.300083 4.843222 4.249065 17 H 3.585650 1.990760 4.300082 4.849441 4.604688 18 H 2.437715 3.213349 2.604542 4.329978 3.116996 19 H 2.421093 3.665843 3.079291 4.042050 2.651738 6 7 8 9 10 6 C 0.000000 7 C 1.408800 0.000000 8 C 2.429701 1.399265 0.000000 9 C 2.805475 2.425633 1.396914 0.000000 10 H 3.413990 3.890876 3.407467 2.160144 0.000000 11 H 2.165119 3.418839 3.885050 3.405871 2.477539 12 H 3.417554 2.159806 1.089374 2.156074 4.305254 13 H 3.894066 3.410951 2.157742 1.088597 2.489054 14 C 2.518002 1.506730 2.526683 3.810342 5.397337 15 C 1.483072 2.503535 3.785982 4.287873 4.661881 16 H 2.943573 2.178554 3.193830 4.419827 5.913778 17 H 3.443233 2.190185 2.678327 4.064331 5.918818 18 H 2.141593 2.938573 4.204305 4.767869 5.188891 19 H 2.168265 3.433558 4.591692 4.835299 4.727362 11 12 13 14 15 11 H 0.000000 12 H 4.974387 0.000000 13 H 4.303851 2.481457 0.000000 14 C 4.681036 2.735422 4.682857 0.000000 15 C 2.724269 4.661035 5.376352 2.889541 0.000000 16 H 5.037079 3.379473 5.289796 1.106688 3.023607 17 H 5.561157 2.441190 4.750450 1.107703 3.967951 18 H 3.298138 5.005723 5.831292 3.111630 1.111549 19 H 2.414366 5.550599 5.905030 3.966416 1.106747 16 17 18 19 16 H 0.000000 17 H 1.806506 0.000000 18 H 2.834679 4.215644 0.000000 19 H 4.125287 5.022507 1.757478 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 16 0 2.057129 -0.322913 -0.494957 2 8 0 1.445403 1.254673 -0.493301 3 8 0 3.203782 -0.384714 0.413685 4 6 0 -2.987179 -0.951555 -0.181247 5 6 0 -1.712738 -1.498241 -0.018992 6 6 0 -0.606068 -0.660313 0.193970 7 6 0 -0.788346 0.736299 0.225086 8 6 0 -2.069690 1.274655 0.062995 9 6 0 -3.168024 0.434557 -0.135165 10 1 0 -3.842233 -1.607383 -0.340460 11 1 0 -1.581711 -2.578053 -0.047138 12 1 0 -2.211989 2.354465 0.085296 13 1 0 -4.162527 0.859630 -0.258934 14 6 0 0.406431 1.634607 0.414257 15 6 0 0.741692 -1.235407 0.422690 16 1 0 0.786409 1.606785 1.453296 17 1 0 0.206399 2.684981 0.124933 18 1 0 0.991639 -1.219970 1.505662 19 1 0 0.810018 -2.301117 0.132032 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4082299 0.6884457 0.5652711 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7097329780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001248 0.000174 0.000027 Ang= 0.14 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) = -0.786454527374E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001931780 0.003541887 0.003186754 2 8 -0.000291892 -0.002917164 -0.000941051 3 8 -0.000091119 -0.000336244 -0.000735494 4 6 0.000103213 -0.000256297 0.000135025 5 6 -0.000104226 0.000069022 -0.000002080 6 6 0.001283124 -0.000231287 0.000303182 7 6 0.001486936 0.000741339 0.001318233 8 6 -0.000577957 0.000735584 -0.000837277 9 6 -0.000016649 0.000430900 -0.000139314 10 1 -0.000002748 0.000060468 -0.000058861 11 1 0.000202844 -0.000113631 -0.000104222 12 1 -0.000140098 0.000192487 0.000084257 13 1 0.000007822 -0.000036300 0.000098029 14 6 -0.001226407 -0.003700265 -0.000687382 15 6 0.001027518 0.000584130 -0.001848537 16 1 0.000527112 -0.000139767 -0.000240105 17 1 0.000252786 0.000795918 0.000078890 18 1 -0.000316212 -0.000250565 0.000250636 19 1 -0.000192265 0.000829786 0.000139316 ------------------------------------------------------------------- Cartesian Forces: Max 0.003700265 RMS 0.001087533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004065661 RMS 0.001316832 Search for a local minimum. Step number 20 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 18 17 19 20 DE= -3.23D-04 DEPred=-2.92D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 7.1352D-01 5.0759D-01 Trust test= 1.11D+00 RLast= 1.69D-01 DXMaxT set to 5.08D-01 ITU= 1 0 -1 1 1 1 1 1 0 -1 1 0 1 0 -1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00418 0.00607 0.00873 0.01503 0.02058 Eigenvalues --- 0.02060 0.02061 0.02076 0.02078 0.02084 Eigenvalues --- 0.02323 0.04924 0.05448 0.05991 0.08594 Eigenvalues --- 0.10347 0.11396 0.15356 0.15984 0.16000 Eigenvalues --- 0.16003 0.16024 0.16582 0.17087 0.21999 Eigenvalues --- 0.22605 0.23809 0.24584 0.25096 0.25909 Eigenvalues --- 0.29326 0.31308 0.34827 0.37044 0.37158 Eigenvalues --- 0.37221 0.37230 0.37259 0.37700 0.38677 Eigenvalues --- 0.39933 0.41926 0.43343 0.43917 0.45455 Eigenvalues --- 0.45696 0.49297 0.72998 0.86257 1.04644 Eigenvalues --- 5.38740 RFO step: Lambda=-2.98400331D-04 EMin= 4.18248772D-03 Quartic linear search produced a step of 0.24736. Iteration 1 RMS(Cart)= 0.02246474 RMS(Int)= 0.00066192 Iteration 2 RMS(Cart)= 0.00128097 RMS(Int)= 0.00014958 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00014957 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19749 -0.00356 -0.00264 -0.01060 -0.01324 3.18425 R2 2.76718 -0.00053 0.00001 0.00050 0.00051 2.76769 R3 2.70401 -0.00381 0.00040 -0.00066 -0.00027 2.70373 R4 3.76199 0.00065 0.00121 0.00278 0.00384 3.76583 R5 2.63845 0.00046 -0.00023 0.00055 0.00031 2.63876 R6 2.64301 0.00082 -0.00013 0.00043 0.00028 2.64329 R7 2.05848 -0.00003 -0.00025 -0.00024 -0.00049 2.05799 R8 2.65384 -0.00018 0.00019 -0.00033 -0.00014 2.65370 R9 2.05620 0.00013 -0.00004 0.00026 0.00021 2.05642 R10 2.66225 -0.00133 0.00043 0.00000 0.00044 2.66269 R11 2.80260 -0.00028 0.00024 -0.00121 -0.00097 2.80163 R12 2.64423 0.00067 -0.00013 0.00114 0.00102 2.64525 R13 2.84731 -0.00375 0.00223 -0.00637 -0.00414 2.84317 R14 2.63979 -0.00004 -0.00006 -0.00012 -0.00018 2.63960 R15 2.05862 0.00020 -0.00005 0.00044 0.00039 2.05901 R16 2.05715 -0.00004 -0.00024 -0.00026 -0.00049 2.05666 R17 2.09134 -0.00006 -0.00008 -0.00099 -0.00107 2.09027 R18 2.09326 0.00095 -0.00095 0.00101 0.00033 2.09359 R19 2.10052 0.00017 -0.00023 0.00094 0.00071 2.10123 R20 2.09145 -0.00085 -0.00014 -0.00143 -0.00157 2.08988 A1 1.89847 0.00121 -0.00081 0.00492 0.00410 1.90257 A2 2.10678 -0.00375 0.00186 -0.01043 -0.00769 2.09909 A3 2.67965 -0.00379 0.00179 -0.00828 -0.00736 2.67229 A4 2.09699 0.00036 -0.00009 0.00068 0.00059 2.09758 A5 2.09179 -0.00012 -0.00026 -0.00031 -0.00058 2.09122 A6 2.09439 -0.00024 0.00035 -0.00036 0.00000 2.09439 A7 2.09821 -0.00034 0.00046 0.00074 0.00119 2.09941 A8 2.08918 0.00035 -0.00053 0.00028 -0.00025 2.08894 A9 2.09573 -0.00001 0.00007 -0.00098 -0.00092 2.09481 A10 2.08621 -0.00027 -0.00050 -0.00207 -0.00255 2.08366 A11 2.10383 0.00154 -0.00121 -0.00333 -0.00455 2.09928 A12 2.09277 -0.00125 0.00171 0.00548 0.00718 2.09995 A13 2.09132 0.00145 -0.00006 0.00232 0.00222 2.09354 A14 2.08428 -0.00389 0.00087 -0.00131 -0.00053 2.08375 A15 2.10749 0.00243 -0.00082 -0.00131 -0.00223 2.10526 A16 2.10023 -0.00110 0.00032 -0.00111 -0.00077 2.09946 A17 2.09279 0.00065 -0.00018 0.00109 0.00091 2.09370 A18 2.09015 0.00044 -0.00015 0.00004 -0.00012 2.09003 A19 2.09327 -0.00010 -0.00015 -0.00057 -0.00071 2.09256 A20 2.09597 0.00002 0.00034 0.00045 0.00079 2.09677 A21 2.09393 0.00007 -0.00020 0.00011 -0.00008 2.09384 A22 1.91541 -0.00407 -0.00383 -0.00933 -0.01301 1.90240 A23 1.91719 -0.00036 0.00273 0.00140 0.00409 1.92128 A24 1.95535 0.00164 0.00031 0.00419 0.00451 1.95986 A25 1.97073 0.00126 0.00218 0.00350 0.00593 1.97666 A26 1.90823 -0.00069 -0.00234 -0.00185 -0.00434 1.90389 A27 1.92753 -0.00041 -0.00032 -0.00686 -0.00721 1.92032 A28 1.97034 -0.00031 0.00133 -0.00693 -0.00563 1.96470 A29 1.82902 0.00004 -0.00027 -0.00419 -0.00452 1.82450 D1 -1.59765 -0.00171 0.02016 0.05344 0.07385 -1.52380 D2 -1.65828 0.00058 0.03012 0.11416 0.14404 -1.51424 D3 -0.99320 -0.00074 -0.00705 -0.04827 -0.05549 -1.04869 D4 1.16392 -0.00165 -0.00738 -0.04833 -0.05584 1.10809 D5 0.00223 0.00021 0.00033 0.00345 0.00378 0.00602 D6 3.13195 0.00042 -0.00025 0.00705 0.00680 3.13875 D7 -3.13554 -0.00004 0.00080 -0.00069 0.00011 -3.13543 D8 -0.00583 0.00017 0.00021 0.00292 0.00313 -0.00270 D9 0.00891 -0.00012 0.00028 0.00014 0.00042 0.00933 D10 -3.13852 -0.00014 0.00021 -0.00008 0.00013 -3.13840 D11 -3.13651 0.00013 -0.00019 0.00429 0.00410 -3.13241 D12 -0.00076 0.00011 -0.00026 0.00406 0.00380 0.00305 D13 -0.01455 0.00008 -0.00120 -0.00183 -0.00303 -0.01757 D14 3.09755 0.00070 -0.00128 0.00148 0.00020 3.09774 D15 3.13897 -0.00014 -0.00061 -0.00545 -0.00606 3.13291 D16 -0.03212 0.00048 -0.00069 -0.00214 -0.00283 -0.03496 D17 0.01578 -0.00043 0.00147 -0.00332 -0.00187 0.01392 D18 -3.11116 0.00028 0.00235 0.01916 0.02153 -3.08963 D19 -3.09650 -0.00109 0.00159 -0.00646 -0.00489 -3.10139 D20 0.05974 -0.00038 0.00248 0.01602 0.01851 0.07825 D21 -1.76504 0.00008 0.00401 0.01380 0.01779 -1.74725 D22 0.27609 -0.00034 0.00430 -0.00039 0.00394 0.28003 D23 1.34695 0.00072 0.00390 0.01700 0.02087 1.36782 D24 -2.89511 0.00030 0.00419 0.00281 0.00702 -2.88808 D25 -0.00476 0.00051 -0.00088 0.00692 0.00605 0.00129 D26 -3.13996 0.00029 0.00009 0.00332 0.00342 -3.13654 D27 3.12199 -0.00026 -0.00176 -0.01587 -0.01763 3.10436 D28 -0.01321 -0.00048 -0.00079 -0.01946 -0.02025 -0.03347 D29 0.85639 -0.00243 -0.00553 0.00158 -0.00390 0.85249 D30 -1.27820 -0.00022 -0.00653 0.00352 -0.00298 -1.28119 D31 2.84122 -0.00156 -0.00533 0.00000 -0.00536 2.83586 D32 -2.27042 -0.00171 -0.00465 0.02424 0.01962 -2.25079 D33 1.87817 0.00050 -0.00564 0.02619 0.02054 1.89871 D34 -0.28559 -0.00084 -0.00444 0.02267 0.01816 -0.26743 D35 -0.00763 -0.00024 0.00000 -0.00535 -0.00534 -0.01297 D36 3.13980 -0.00022 0.00006 -0.00512 -0.00505 3.13475 D37 3.12758 -0.00001 -0.00097 -0.00175 -0.00272 3.12486 D38 -0.00817 0.00001 -0.00090 -0.00153 -0.00243 -0.01060 Item Value Threshold Converged? Maximum Force 0.004066 0.000450 NO RMS Force 0.001317 0.000300 NO Maximum Displacement 0.098302 0.001800 NO RMS Displacement 0.022374 0.001200 NO Predicted change in Energy=-1.499012D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.114026 -0.387684 -0.392040 2 8 0 1.499187 1.173851 -0.543400 3 8 0 3.210366 -0.376671 0.579029 4 6 0 -2.953855 -0.917146 -0.194206 5 6 0 -1.693764 -1.477565 0.024775 6 6 0 -0.576836 -0.651178 0.228600 7 6 0 -0.735773 0.748299 0.188832 8 6 0 -2.001766 1.301780 -0.035597 9 6 0 -3.110738 0.472571 -0.219159 10 1 0 -3.815858 -1.565239 -0.345672 11 1 0 -1.581377 -2.559762 0.045230 12 1 0 -2.124025 2.383898 -0.071082 13 1 0 -4.093719 0.908551 -0.386932 14 6 0 0.471660 1.633122 0.339955 15 6 0 0.750457 -1.245771 0.516225 16 1 0 0.847344 1.656261 1.380069 17 1 0 0.299177 2.671344 -0.006076 18 1 0 0.959106 -1.201562 1.607504 19 1 0 0.795890 -2.322587 0.268333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.685031 0.000000 3 O 1.464601 2.567508 0.000000 4 C 5.099303 4.931915 6.235994 0.000000 5 C 3.982568 4.189005 5.056645 1.396371 0.000000 6 C 2.774052 2.869946 3.813273 2.428934 1.404275 7 C 3.122375 2.390042 4.121870 2.800056 2.428813 8 C 4.463305 3.539901 5.510107 2.419765 2.797011 9 C 5.297933 4.674220 6.427649 1.398768 2.422881 10 H 6.045851 5.982593 7.185791 1.089044 2.155969 11 H 4.308728 4.876087 5.292601 2.153882 1.088208 12 H 5.074028 3.849021 6.041449 3.405975 3.886542 13 H 6.341637 5.601380 7.478939 2.160927 3.409228 14 C 2.704966 1.430755 3.405427 4.303876 3.803258 15 C 1.849481 2.745537 2.609680 3.786111 2.503891 16 H 2.987067 2.087427 3.218438 4.852822 4.256162 17 H 3.577751 1.992794 4.255321 4.847151 4.602849 18 H 2.448349 3.249717 2.608903 4.317211 3.101439 19 H 2.432576 3.657679 3.116539 4.031103 2.640409 6 7 8 9 10 6 C 0.000000 7 C 1.409035 0.000000 8 C 2.431928 1.399804 0.000000 9 C 2.807839 2.425478 1.396818 0.000000 10 H 3.414171 3.889098 3.406887 2.160063 0.000000 11 H 2.164582 3.417445 3.885198 3.406448 2.476850 12 H 3.419838 2.161015 1.089580 2.156084 4.305042 13 H 3.896165 3.410717 2.157390 1.088337 2.489688 14 C 2.515904 1.504541 2.523621 3.806975 5.392811 15 C 1.482557 2.508461 3.790680 4.289793 4.657914 16 H 2.945920 2.179381 3.201124 4.430019 5.924669 17 H 3.444072 2.192536 2.677857 4.062946 5.915867 18 H 2.136215 2.947406 4.211088 4.764772 5.171793 19 H 2.163230 3.432587 4.588605 4.828282 4.713682 11 12 13 14 15 11 H 0.000000 12 H 4.974712 0.000000 13 H 4.304395 2.481150 0.000000 14 C 4.677830 2.733166 4.679322 0.000000 15 C 2.717694 4.667127 5.377996 2.897727 0.000000 16 H 5.045327 3.385901 5.300516 1.106124 3.029423 17 H 5.559099 2.441057 4.748687 1.107878 3.977467 18 H 3.277111 5.017855 5.827640 3.143202 1.111925 19 H 2.399464 5.549064 5.897279 3.969621 1.105915 16 17 18 19 16 H 0.000000 17 H 1.803408 0.000000 18 H 2.869036 4.247181 0.000000 19 H 4.131566 5.026070 1.754056 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 16 0 2.064408 -0.324633 -0.489332 2 8 0 1.424331 1.233461 -0.533750 3 8 0 3.188105 -0.352166 0.449605 4 6 0 -2.987992 -0.941387 -0.179890 5 6 0 -1.714615 -1.494142 -0.028812 6 6 0 -0.603572 -0.663804 0.190529 7 6 0 -0.782555 0.733096 0.235398 8 6 0 -2.061895 1.279145 0.078653 9 6 0 -3.164363 0.444960 -0.120851 10 1 0 -3.845146 -1.592843 -0.343933 11 1 0 -1.587019 -2.573920 -0.073491 12 1 0 -2.199792 2.359549 0.108604 13 1 0 -4.157604 0.874789 -0.235728 14 6 0 0.416631 1.626138 0.402947 15 6 0 0.739421 -1.253552 0.406267 16 1 0 0.821871 1.595842 1.431720 17 1 0 0.220156 2.679606 0.121882 18 1 0 0.978903 -1.268259 1.491997 19 1 0 0.792268 -2.313729 0.095976 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4127638 0.6899970 0.5673552 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9425972617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000181 -0.000103 0.000463 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788195903969E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001919126 0.000220767 0.003196882 2 8 0.000585513 -0.001492724 -0.000782783 3 8 -0.000285638 -0.000407400 -0.000485369 4 6 0.000332208 -0.000254800 -0.000037774 5 6 -0.000792545 -0.000060966 -0.000036809 6 6 0.000203050 0.000274649 -0.000076964 7 6 0.000406609 0.000659455 0.000115406 8 6 -0.000598708 0.000289696 -0.000171927 9 6 0.000152991 0.000296758 0.000056232 10 1 -0.000133291 0.000009020 -0.000004017 11 1 0.000063655 -0.000094668 0.000023339 12 1 -0.000013630 0.000028149 0.000060236 13 1 -0.000095151 -0.000063592 0.000001075 14 6 -0.001135114 -0.002360350 0.000018614 15 6 0.001153749 0.001638263 -0.001211881 16 1 0.000667567 -0.000187939 0.000034245 17 1 -0.000037124 0.000533890 -0.000050285 18 1 0.000631630 0.000173247 -0.000155856 19 1 0.000813356 0.000798545 -0.000492362 ------------------------------------------------------------------- Cartesian Forces: Max 0.003196882 RMS 0.000782599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009391480 RMS 0.002272111 Search for a local minimum. Step number 21 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 17 19 20 21 DE= -1.74D-04 DEPred=-1.50D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 8.5366D-01 5.7732D-01 Trust test= 1.16D+00 RLast= 1.92D-01 DXMaxT set to 5.77D-01 ITU= 1 1 0 -1 1 1 1 1 1 0 -1 1 0 1 0 -1 1 1 0 -1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00339 0.00614 0.00947 0.01505 0.02058 Eigenvalues --- 0.02059 0.02061 0.02076 0.02079 0.02084 Eigenvalues --- 0.02402 0.05042 0.05585 0.06011 0.08539 Eigenvalues --- 0.10606 0.11334 0.15414 0.15987 0.15997 Eigenvalues --- 0.16001 0.16039 0.16579 0.17687 0.22000 Eigenvalues --- 0.22593 0.23769 0.24534 0.25065 0.25825 Eigenvalues --- 0.29504 0.31560 0.33295 0.36827 0.37056 Eigenvalues --- 0.37195 0.37230 0.37252 0.37293 0.38349 Eigenvalues --- 0.39850 0.41625 0.43787 0.43930 0.45405 Eigenvalues --- 0.45959 0.50215 0.75863 0.86191 1.07012 Eigenvalues --- 4.74170 RFO step: Lambda=-2.08530888D-04 EMin= 3.38662051D-03 Quartic linear search produced a step of 0.06431. Iteration 1 RMS(Cart)= 0.01296396 RMS(Int)= 0.00021526 Iteration 2 RMS(Cart)= 0.00035722 RMS(Int)= 0.00007813 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00007813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18425 -0.00039 -0.00085 -0.01102 -0.01187 3.17238 R2 2.76769 -0.00054 0.00003 0.00015 0.00018 2.76788 R3 2.70373 -0.00442 -0.00002 -0.00048 -0.00049 2.70325 R4 3.76583 0.00209 0.00025 0.00465 0.00481 3.77065 R5 2.63876 0.00050 0.00002 -0.00016 -0.00014 2.63862 R6 2.64329 0.00125 0.00002 0.00106 0.00107 2.64436 R7 2.05799 0.00010 -0.00003 -0.00009 -0.00012 2.05787 R8 2.65370 0.00019 -0.00001 0.00123 0.00122 2.65491 R9 2.05642 0.00010 0.00001 0.00032 0.00033 2.05675 R10 2.66269 -0.00352 0.00003 -0.00159 -0.00156 2.66113 R11 2.80163 0.00092 -0.00006 0.00099 0.00093 2.80256 R12 2.64525 -0.00004 0.00007 0.00195 0.00202 2.64726 R13 2.84317 -0.00368 -0.00027 -0.00248 -0.00275 2.84042 R14 2.63960 0.00029 -0.00001 -0.00008 -0.00009 2.63951 R15 2.05901 0.00003 0.00003 0.00016 0.00018 2.05919 R16 2.05666 0.00006 -0.00003 -0.00021 -0.00024 2.05642 R17 2.09027 0.00026 -0.00007 0.00024 0.00017 2.09045 R18 2.09359 0.00013 0.00002 0.00036 0.00051 2.09409 R19 2.10123 -0.00003 0.00005 0.00071 0.00076 2.10199 R20 2.08988 -0.00063 -0.00010 -0.00118 -0.00128 2.08859 A1 1.90257 0.00119 0.00026 0.00562 0.00588 1.90846 A2 2.09909 -0.00502 -0.00049 -0.00786 -0.00799 2.09110 A3 2.67229 -0.00590 -0.00047 -0.00929 -0.01010 2.66219 A4 2.09758 0.00034 0.00004 0.00076 0.00080 2.09837 A5 2.09122 -0.00008 -0.00004 0.00000 -0.00004 2.09118 A6 2.09439 -0.00026 0.00000 -0.00076 -0.00076 2.09363 A7 2.09941 -0.00116 0.00008 -0.00042 -0.00034 2.09906 A8 2.08894 0.00065 -0.00002 0.00067 0.00065 2.08959 A9 2.09481 0.00052 -0.00006 -0.00022 -0.00028 2.09453 A10 2.08366 0.00035 -0.00016 -0.00073 -0.00090 2.08276 A11 2.09928 0.00519 -0.00029 0.00306 0.00276 2.10204 A12 2.09995 -0.00552 0.00046 -0.00216 -0.00171 2.09824 A13 2.09354 0.00225 0.00014 0.00207 0.00221 2.09575 A14 2.08375 -0.00939 -0.00003 -0.00624 -0.00628 2.07747 A15 2.10526 0.00712 -0.00014 0.00418 0.00403 2.10929 A16 2.09946 -0.00182 -0.00005 -0.00180 -0.00185 2.09761 A17 2.09370 0.00091 0.00006 0.00110 0.00115 2.09485 A18 2.09003 0.00091 -0.00001 0.00071 0.00070 2.09072 A19 2.09256 0.00004 -0.00005 0.00015 0.00010 2.09266 A20 2.09677 -0.00012 0.00005 -0.00049 -0.00044 2.09632 A21 2.09384 0.00008 -0.00001 0.00036 0.00035 2.09420 A22 1.90240 -0.00721 -0.00084 -0.00281 -0.00356 1.89884 A23 1.92128 -0.00020 0.00026 -0.00893 -0.00871 1.91257 A24 1.95986 0.00155 0.00029 0.00475 0.00502 1.96489 A25 1.97666 0.00253 0.00038 0.00453 0.00511 1.98177 A26 1.90389 -0.00051 -0.00028 -0.00151 -0.00195 1.90195 A27 1.92032 0.00103 -0.00046 0.00393 0.00346 1.92378 A28 1.96470 0.00123 -0.00036 0.00300 0.00263 1.96733 A29 1.82450 -0.00006 -0.00029 0.00150 0.00119 1.82570 D1 -1.52380 -0.00005 0.00475 0.03410 0.03912 -1.48468 D2 -1.51424 -0.00020 0.00926 0.07215 0.08115 -1.43309 D3 -1.04869 0.00168 -0.00357 -0.02622 -0.02997 -1.07866 D4 1.10809 -0.00133 -0.00359 -0.02801 -0.03172 1.07637 D5 0.00602 0.00025 0.00024 -0.00007 0.00018 0.00620 D6 3.13875 0.00058 0.00044 0.00430 0.00474 -3.13970 D7 -3.13543 -0.00006 0.00001 -0.00025 -0.00024 -3.13567 D8 -0.00270 0.00026 0.00020 0.00412 0.00432 0.00162 D9 0.00933 -0.00022 0.00003 -0.00004 -0.00001 0.00932 D10 -3.13840 -0.00024 0.00001 0.00235 0.00236 -3.13604 D11 -3.13241 0.00009 0.00026 0.00014 0.00041 -3.13200 D12 0.00305 0.00007 0.00024 0.00253 0.00278 0.00582 D13 -0.01757 0.00024 -0.00019 0.00168 0.00148 -0.01610 D14 3.09774 0.00129 0.00001 0.00901 0.00903 3.10677 D15 3.13291 -0.00009 -0.00039 -0.00271 -0.00310 3.12981 D16 -0.03496 0.00096 -0.00018 0.00463 0.00445 -0.03051 D17 0.01392 -0.00073 -0.00012 -0.00316 -0.00328 0.01063 D18 -3.08963 -0.00029 0.00138 -0.00356 -0.00218 -3.09181 D19 -3.10139 -0.00195 -0.00031 -0.01058 -0.01089 -3.11228 D20 0.07825 -0.00150 0.00119 -0.01098 -0.00978 0.06846 D21 -1.74725 -0.00104 0.00114 0.00600 0.00714 -1.74011 D22 0.28003 0.00030 0.00025 0.01222 0.01248 0.29251 D23 1.36782 0.00011 0.00134 0.01343 0.01477 1.38259 D24 -2.88808 0.00145 0.00045 0.01965 0.02011 -2.86798 D25 0.00129 0.00077 0.00039 0.00307 0.00346 0.00475 D26 -3.13654 0.00042 0.00022 -0.00259 -0.00237 -3.13890 D27 3.10436 -0.00004 -0.00113 0.00325 0.00211 3.10647 D28 -0.03347 -0.00039 -0.00130 -0.00241 -0.00372 -0.03718 D29 0.85249 -0.00427 -0.00025 0.01301 0.01276 0.86525 D30 -1.28119 0.00001 -0.00019 0.02316 0.02298 -1.25821 D31 2.83586 -0.00254 -0.00034 0.01784 0.01750 2.85335 D32 -2.25079 -0.00372 0.00126 0.01266 0.01391 -2.23688 D33 1.89871 0.00057 0.00132 0.02280 0.02413 1.92284 D34 -0.26743 -0.00198 0.00117 0.01749 0.01865 -0.24878 D35 -0.01297 -0.00029 -0.00034 -0.00146 -0.00180 -0.01477 D36 3.13475 -0.00027 -0.00032 -0.00384 -0.00417 3.13058 D37 3.12486 0.00006 -0.00017 0.00419 0.00402 3.12888 D38 -0.01060 0.00008 -0.00016 0.00181 0.00165 -0.00895 Item Value Threshold Converged? Maximum Force 0.009391 0.000450 NO RMS Force 0.002272 0.000300 NO Maximum Displacement 0.054718 0.001800 NO RMS Displacement 0.012927 0.001200 NO Predicted change in Energy=-1.087032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.115080 -0.382314 -0.384630 2 8 0 1.489532 1.165930 -0.557342 3 8 0 3.191957 -0.362617 0.607985 4 6 0 -2.955950 -0.916488 -0.190085 5 6 0 -1.696366 -1.477008 0.031080 6 6 0 -0.578475 -0.649935 0.231259 7 6 0 -0.738185 0.748491 0.187051 8 6 0 -2.003809 1.303699 -0.041821 9 6 0 -3.112776 0.473681 -0.221347 10 1 0 -3.818409 -1.564485 -0.338870 11 1 0 -1.583440 -2.559317 0.052003 12 1 0 -2.126000 2.385887 -0.078360 13 1 0 -4.096201 0.908495 -0.388710 14 6 0 0.472798 1.626066 0.337560 15 6 0 0.752901 -1.240738 0.510239 16 1 0 0.865295 1.634582 1.371769 17 1 0 0.306528 2.670509 0.006682 18 1 0 0.967771 -1.206685 1.601084 19 1 0 0.807250 -2.313242 0.248843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.678749 0.000000 3 O 1.464697 2.567624 0.000000 4 C 5.102796 4.922769 6.224182 0.000000 5 C 3.987265 4.181065 5.046819 1.396298 0.000000 6 C 2.776000 2.862849 3.800083 2.429191 1.404920 7 C 3.121965 2.385603 4.105821 2.798726 2.428020 8 C 4.463788 3.533861 5.494983 2.420286 2.798601 9 C 5.299987 4.666191 6.413801 1.399336 2.423865 10 H 6.050282 5.973034 7.175392 1.088978 2.155826 11 H 4.313819 4.867435 5.285738 2.154362 1.088385 12 H 5.073805 3.845749 6.025447 3.406902 3.888254 13 H 6.343990 5.594204 7.465010 2.161062 3.409701 14 C 2.692998 1.430497 3.379617 4.301082 3.798456 15 C 1.842068 2.733936 2.594156 3.788293 2.506855 16 H 2.952079 2.081051 3.159988 4.852758 4.247533 17 H 3.569834 1.995340 4.229317 4.852734 4.605874 18 H 2.437000 3.249668 2.577926 4.322971 3.104128 19 H 2.416649 3.635943 3.101733 4.037976 2.648546 6 7 8 9 10 6 C 0.000000 7 C 1.408211 0.000000 8 C 2.433688 1.400871 0.000000 9 C 2.808923 2.425075 1.396771 0.000000 10 H 3.414473 3.887703 3.406977 2.160058 0.000000 11 H 2.165139 3.416765 3.886953 3.407735 2.477409 12 H 3.421537 2.162761 1.089677 2.156549 4.305526 13 H 3.897110 3.410773 2.157457 1.088209 2.489033 14 C 2.509313 1.503087 2.526150 3.807455 5.389957 15 C 1.483051 2.506955 3.791883 4.291609 4.660759 16 H 2.933300 2.181711 3.215505 4.439680 5.924306 17 H 3.443692 2.195020 2.684805 4.070588 5.921967 18 H 2.139455 2.955078 4.222730 4.774489 5.176771 19 H 2.164978 3.430218 4.590076 4.832662 4.722580 11 12 13 14 15 11 H 0.000000 12 H 4.976585 0.000000 13 H 4.305103 2.482075 0.000000 14 C 4.671946 2.739356 4.681680 0.000000 15 C 2.721603 4.667647 5.379694 2.885626 0.000000 16 H 5.032581 3.408105 5.314407 1.106216 3.003719 17 H 5.561035 2.450598 4.758681 1.108147 3.968712 18 H 3.276880 5.029764 5.837557 3.141014 1.112327 19 H 2.411368 5.549129 5.901686 3.954475 1.105236 16 17 18 19 16 H 0.000000 17 H 1.802451 0.000000 18 H 2.852347 4.244055 0.000000 19 H 4.104832 5.014693 1.754648 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 16 0 2.066763 -0.321239 -0.489732 2 8 0 1.416980 1.225551 -0.548224 3 8 0 3.173561 -0.346650 0.469274 4 6 0 -2.988774 -0.938697 -0.175366 5 6 0 -1.716075 -1.493586 -0.027100 6 6 0 -0.602876 -0.664349 0.189591 7 6 0 -0.781238 0.731748 0.236058 8 6 0 -2.060146 1.281719 0.079959 9 6 0 -3.163749 0.448411 -0.116579 10 1 0 -3.847315 -1.588689 -0.337512 11 1 0 -1.589120 -2.573435 -0.076001 12 1 0 -2.196844 2.362266 0.113551 13 1 0 -4.157214 0.878512 -0.227210 14 6 0 0.422834 1.615744 0.403482 15 6 0 0.743743 -1.251958 0.391514 16 1 0 0.847061 1.566859 1.423951 17 1 0 0.233427 2.675919 0.142440 18 1 0 0.991880 -1.281344 1.475413 19 1 0 0.803281 -2.305662 0.063324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4206156 0.6909442 0.5688215 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1912527362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000511 -0.000124 0.000144 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789076605478E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000365011 -0.000407989 0.001315348 2 8 0.000796328 0.000124246 -0.001862325 3 8 0.000877577 0.000038337 -0.000258990 4 6 0.000526718 -0.000130741 0.000050729 5 6 -0.000406803 0.000047478 -0.000264016 6 6 -0.000055129 -0.000642167 -0.000495742 7 6 -0.000450754 0.001331054 0.000205370 8 6 -0.000124392 -0.000313283 0.000486458 9 6 0.000468742 0.000210734 0.000209792 10 1 -0.000154717 -0.000024010 0.000008538 11 1 0.000010947 0.000040719 0.000184146 12 1 0.000157650 -0.000136270 -0.000102464 13 1 -0.000107127 -0.000039728 -0.000128207 14 6 -0.000833615 -0.000441133 0.000598036 15 6 -0.000513564 0.000156638 -0.000410806 16 1 -0.000119294 0.000107967 0.000598535 17 1 -0.000258753 0.000150833 -0.000150919 18 1 -0.000058677 0.000020311 0.000166095 19 1 -0.000120148 -0.000092998 -0.000149580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001862325 RMS 0.000482663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002788628 RMS 0.000669404 Search for a local minimum. Step number 22 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 19 20 21 22 DE= -8.81D-05 DEPred=-1.09D-04 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 9.7094D-01 3.5585D-01 Trust test= 8.10D-01 RLast= 1.19D-01 DXMaxT set to 5.77D-01 ITU= 1 1 1 0 -1 1 1 1 1 1 0 -1 1 0 1 0 -1 1 1 0 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00284 0.00776 0.00946 0.01518 0.02058 Eigenvalues --- 0.02061 0.02069 0.02076 0.02080 0.02106 Eigenvalues --- 0.02441 0.05028 0.05590 0.06001 0.08670 Eigenvalues --- 0.10578 0.11465 0.15344 0.15980 0.15994 Eigenvalues --- 0.16001 0.16029 0.16622 0.17371 0.22001 Eigenvalues --- 0.22553 0.23738 0.24642 0.24786 0.25773 Eigenvalues --- 0.29509 0.31658 0.33303 0.37000 0.37091 Eigenvalues --- 0.37222 0.37230 0.37244 0.37399 0.38409 Eigenvalues --- 0.39804 0.41871 0.43814 0.45027 0.45391 Eigenvalues --- 0.48858 0.50806 0.77889 0.86380 1.07279 Eigenvalues --- 5.77470 RFO step: Lambda=-9.71770997D-05 EMin= 2.84285731D-03 Quartic linear search produced a step of -0.12560. Iteration 1 RMS(Cart)= 0.02302529 RMS(Int)= 0.00028986 Iteration 2 RMS(Cart)= 0.00046344 RMS(Int)= 0.00001800 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17238 0.00091 0.00149 -0.00862 -0.00713 3.16525 R2 2.76788 0.00047 -0.00002 0.00028 0.00026 2.76813 R3 2.70325 0.00189 0.00006 0.00656 0.00663 2.70988 R4 3.77065 0.00021 -0.00060 0.00572 0.00509 3.77574 R5 2.63862 -0.00059 0.00002 -0.00133 -0.00131 2.63731 R6 2.64436 -0.00016 -0.00013 0.00030 0.00017 2.64453 R7 2.05787 0.00014 0.00002 0.00006 0.00008 2.05795 R8 2.65491 0.00003 -0.00015 0.00100 0.00085 2.65577 R9 2.05675 -0.00004 -0.00004 0.00011 0.00007 2.05682 R10 2.66113 0.00066 0.00020 0.00164 0.00184 2.66297 R11 2.80256 -0.00073 -0.00012 -0.00058 -0.00070 2.80186 R12 2.64726 -0.00036 -0.00025 0.00082 0.00057 2.64783 R13 2.84042 0.00044 0.00034 -0.00008 0.00027 2.84069 R14 2.63951 -0.00037 0.00001 -0.00100 -0.00099 2.63852 R15 2.05919 -0.00015 -0.00002 -0.00017 -0.00019 2.05900 R16 2.05642 0.00010 0.00003 -0.00008 -0.00005 2.05637 R17 2.09045 0.00052 -0.00002 0.00112 0.00110 2.09155 R18 2.09409 0.00004 -0.00006 -0.00012 -0.00015 2.09394 R19 2.10199 0.00015 -0.00010 0.00131 0.00121 2.10321 R20 2.08859 0.00012 0.00016 -0.00054 -0.00038 2.08822 A1 1.90846 0.00032 -0.00074 0.00433 0.00359 1.91205 A2 2.09110 0.00014 0.00100 -0.00507 -0.00400 2.08710 A3 2.66219 0.00015 0.00127 -0.00729 -0.00608 2.65611 A4 2.09837 -0.00007 -0.00010 0.00019 0.00009 2.09846 A5 2.09118 0.00011 0.00000 0.00036 0.00037 2.09155 A6 2.09363 -0.00004 0.00010 -0.00055 -0.00046 2.09318 A7 2.09906 0.00002 0.00004 0.00083 0.00088 2.09994 A8 2.08959 0.00004 -0.00008 0.00014 0.00005 2.08964 A9 2.09453 -0.00006 0.00004 -0.00099 -0.00096 2.09357 A10 2.08276 0.00017 0.00011 -0.00125 -0.00115 2.08161 A11 2.10204 -0.00053 -0.00035 -0.00337 -0.00374 2.09830 A12 2.09824 0.00037 0.00021 0.00444 0.00463 2.10287 A13 2.09575 -0.00060 -0.00028 -0.00006 -0.00033 2.09542 A14 2.07747 0.00181 0.00079 0.00173 0.00250 2.07998 A15 2.10929 -0.00121 -0.00051 -0.00190 -0.00242 2.10687 A16 2.09761 0.00036 0.00023 0.00029 0.00052 2.09813 A17 2.09485 -0.00030 -0.00015 -0.00056 -0.00071 2.09414 A18 2.09072 -0.00005 -0.00009 0.00028 0.00019 2.09091 A19 2.09266 0.00013 -0.00001 -0.00001 -0.00003 2.09263 A20 2.09632 -0.00016 0.00006 -0.00055 -0.00050 2.09583 A21 2.09420 0.00002 -0.00004 0.00056 0.00052 2.09472 A22 1.89884 0.00253 0.00045 -0.00401 -0.00354 1.89529 A23 1.91257 -0.00092 0.00109 0.00384 0.00492 1.91749 A24 1.96489 0.00030 -0.00063 0.00441 0.00378 1.96867 A25 1.98177 -0.00092 -0.00064 -0.00128 -0.00188 1.97989 A26 1.90195 -0.00013 0.00024 -0.00334 -0.00312 1.89883 A27 1.92378 -0.00011 -0.00043 -0.00389 -0.00434 1.91944 A28 1.96733 -0.00026 -0.00033 -0.00232 -0.00265 1.96468 A29 1.82570 0.00014 -0.00015 -0.00234 -0.00251 1.82319 D1 -1.48468 -0.00244 -0.00491 0.04630 0.04145 -1.44323 D2 -1.43309 0.00041 -0.01019 0.07647 0.06622 -1.36687 D3 -1.07866 -0.00279 0.00376 -0.02963 -0.02590 -1.10456 D4 1.07637 -0.00137 0.00398 -0.02430 -0.02035 1.05602 D5 0.00620 0.00003 -0.00002 -0.00107 -0.00108 0.00511 D6 -3.13970 -0.00001 -0.00060 -0.00551 -0.00610 3.13739 D7 -3.13567 0.00000 0.00003 0.00151 0.00154 -3.13413 D8 0.00162 -0.00004 -0.00054 -0.00293 -0.00347 -0.00185 D9 0.00932 -0.00006 0.00000 0.00123 0.00123 0.01055 D10 -3.13604 -0.00009 -0.00030 0.00030 0.00000 -3.13604 D11 -3.13200 -0.00003 -0.00005 -0.00135 -0.00140 -3.13340 D12 0.00582 -0.00007 -0.00035 -0.00228 -0.00263 0.00320 D13 -0.01610 0.00006 -0.00019 -0.00081 -0.00100 -0.01709 D14 3.10677 0.00013 -0.00113 -0.01177 -0.01287 3.09390 D15 3.12981 0.00010 0.00039 0.00365 0.00403 3.13384 D16 -0.03051 0.00017 -0.00056 -0.00731 -0.00785 -0.03836 D17 0.01063 -0.00012 0.00041 0.00254 0.00294 0.01358 D18 -3.09181 0.00002 0.00027 0.00934 0.00961 -3.08220 D19 -3.11228 -0.00018 0.00137 0.01356 0.01495 -3.09733 D20 0.06846 -0.00004 0.00123 0.02036 0.02161 0.09008 D21 -1.74011 0.00005 -0.00090 0.03187 0.03097 -1.70915 D22 0.29251 -0.00001 -0.00157 0.02497 0.02341 0.31592 D23 1.38259 0.00011 -0.00185 0.02074 0.01888 1.40147 D24 -2.86798 0.00005 -0.00253 0.01385 0.01133 -2.85665 D25 0.00475 0.00009 -0.00044 -0.00241 -0.00284 0.00192 D26 -3.13890 0.00013 0.00030 0.00143 0.00172 -3.13718 D27 3.10647 0.00002 -0.00027 -0.00925 -0.00950 3.09698 D28 -0.03718 0.00006 0.00047 -0.00541 -0.00494 -0.04212 D29 0.86525 -0.00021 -0.00160 -0.02043 -0.02203 0.84322 D30 -1.25821 -0.00100 -0.00289 -0.02539 -0.02827 -1.28648 D31 2.85335 -0.00033 -0.00220 -0.02343 -0.02562 2.82773 D32 -2.23688 -0.00009 -0.00175 -0.01362 -0.01537 -2.25225 D33 1.92284 -0.00088 -0.00303 -0.01858 -0.02161 1.90123 D34 -0.24878 -0.00020 -0.00234 -0.01661 -0.01895 -0.26773 D35 -0.01477 0.00000 0.00023 0.00051 0.00073 -0.01404 D36 3.13058 0.00004 0.00052 0.00144 0.00196 3.13255 D37 3.12888 -0.00004 -0.00050 -0.00332 -0.00382 3.12506 D38 -0.00895 -0.00001 -0.00021 -0.00238 -0.00259 -0.01154 Item Value Threshold Converged? Maximum Force 0.002789 0.000450 NO RMS Force 0.000669 0.000300 NO Maximum Displacement 0.106811 0.001800 NO RMS Displacement 0.023008 0.001200 NO Predicted change in Energy=-5.249587D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.133698 -0.379664 -0.354752 2 8 0 1.489623 1.150776 -0.574897 3 8 0 3.184465 -0.327371 0.664507 4 6 0 -2.955911 -0.915216 -0.187300 5 6 0 -1.695546 -1.476858 0.021865 6 6 0 -0.575264 -0.651820 0.220225 7 6 0 -0.735480 0.747778 0.184804 8 6 0 -2.003548 1.303813 -0.029918 9 6 0 -3.113247 0.475192 -0.207275 10 1 0 -3.819855 -1.561957 -0.333216 11 1 0 -1.583245 -2.559321 0.039732 12 1 0 -2.125382 2.386105 -0.061187 13 1 0 -4.097965 0.910468 -0.365407 14 6 0 0.475802 1.627648 0.320164 15 6 0 0.751684 -1.250122 0.502333 16 1 0 0.870555 1.657861 1.353730 17 1 0 0.307491 2.665975 -0.028200 18 1 0 0.947621 -1.241232 1.597882 19 1 0 0.804006 -2.317545 0.221301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.674976 0.000000 3 O 1.464833 2.567788 0.000000 4 C 5.120446 4.917451 6.226986 0.000000 5 C 4.001098 4.172036 5.054584 1.395604 0.000000 6 C 2.782650 2.854002 3.799765 2.429596 1.405371 7 C 3.129604 2.385505 4.092924 2.798987 2.428432 8 C 4.478439 3.538738 5.482560 2.419888 2.798156 9 C 5.318172 4.666687 6.408220 1.399424 2.423402 10 H 6.069849 5.967234 7.181932 1.089020 2.155461 11 H 4.326914 4.856450 5.301227 2.153796 1.088420 12 H 5.086789 3.854633 6.007001 3.406524 3.887691 13 H 6.363818 5.596675 7.458335 2.160817 3.408947 14 C 2.689504 1.434006 3.358203 4.301201 3.800222 15 C 1.844520 2.733000 2.606951 3.786029 2.504236 16 H 2.943798 2.088057 3.125756 4.861825 4.264411 17 H 3.566173 1.998035 4.209150 4.847683 4.601926 18 H 2.441692 3.276651 2.590328 4.304733 3.086371 19 H 2.419773 3.623983 3.134295 4.033665 2.644672 6 7 8 9 10 6 C 0.000000 7 C 1.409183 0.000000 8 C 2.434557 1.401170 0.000000 9 C 2.809674 2.425244 1.396245 0.000000 10 H 3.414970 3.888006 3.406406 2.159891 0.000000 11 H 2.164986 3.417112 3.886555 3.407372 2.477145 12 H 3.422141 2.162512 1.089577 2.156110 4.304931 13 H 3.897837 3.411086 2.157280 1.088183 2.488225 14 C 2.512111 1.503229 2.524797 3.806260 5.390097 15 C 1.482681 2.510794 3.794362 4.291613 4.657720 16 H 2.951245 2.184945 3.209408 4.439157 5.934050 17 H 3.442199 2.193773 2.682608 4.066085 5.916369 18 H 2.136475 2.964082 4.223315 4.763964 5.153720 19 H 2.162643 3.430386 4.589085 4.829899 4.717890 11 12 13 14 15 11 H 0.000000 12 H 4.976077 0.000000 13 H 4.304345 2.482165 0.000000 14 C 4.674294 2.736209 4.680139 0.000000 15 C 2.716597 4.670890 5.379612 2.896698 0.000000 16 H 5.052954 3.392340 5.310388 1.106798 3.032387 17 H 5.557267 2.449139 4.754320 1.108065 3.976756 18 H 3.251227 5.035220 5.825999 3.175792 1.112968 19 H 2.406323 5.548463 5.898611 3.960055 1.105037 16 17 18 19 16 H 0.000000 17 H 1.800851 0.000000 18 H 2.910376 4.280208 0.000000 19 H 4.134086 5.014404 1.753296 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 16 0 2.080350 -0.324989 -0.476672 2 8 0 1.413732 1.208330 -0.577147 3 8 0 3.165549 -0.324242 0.507238 4 6 0 -2.994691 -0.931923 -0.169164 5 6 0 -1.722241 -1.490249 -0.039346 6 6 0 -0.603994 -0.665778 0.172405 7 6 0 -0.779307 0.731216 0.231295 8 6 0 -2.059594 1.284205 0.095844 9 6 0 -3.166494 0.454963 -0.095549 10 1 0 -3.856714 -1.578649 -0.326089 11 1 0 -1.598589 -2.570240 -0.093996 12 1 0 -2.193240 2.364754 0.137443 13 1 0 -4.160435 0.887323 -0.191925 14 6 0 0.427128 1.615484 0.380566 15 6 0 0.737912 -1.264476 0.370370 16 1 0 0.857468 1.585312 1.399830 17 1 0 0.236385 2.671573 0.104702 18 1 0 0.971948 -1.322252 1.456919 19 1 0 0.791020 -2.311353 0.020607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253520 0.6893339 0.5680143 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1287995788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000916 0.000318 0.000471 Ang= 0.12 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. SCF Done: E(RPM6) = -0.789425757722E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000203491 -0.001891445 0.000545078 2 8 -0.000707017 0.001630419 0.000214459 3 8 -0.000159674 -0.000194365 0.000132954 4 6 0.000073179 0.000000186 0.000064605 5 6 0.000038741 -0.000033505 0.000086020 6 6 -0.000610262 0.000563594 0.000070269 7 6 0.000087831 0.000443056 -0.000130712 8 6 0.000330379 -0.000253185 0.000111420 9 6 0.000202098 0.000060913 0.000133399 10 1 -0.000134098 -0.000038649 -0.000076026 11 1 0.000013808 0.000014935 -0.000019989 12 1 0.000092809 -0.000068997 0.000041154 13 1 -0.000127960 0.000003232 -0.000067645 14 6 -0.000303581 -0.000799229 -0.000324661 15 6 0.000729703 0.000593940 0.000230689 16 1 0.000019194 -0.000382614 -0.000096932 17 1 -0.000164446 0.000136690 -0.000251599 18 1 0.000197789 0.000275926 -0.000185404 19 1 0.000218016 -0.000060903 -0.000477081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891445 RMS 0.000437604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003263920 RMS 0.000795314 Search for a local minimum. Step number 23 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 DE= -3.49D-05 DEPred=-5.25D-05 R= 6.65D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 9.7094D-01 3.5216D-01 Trust test= 6.65D-01 RLast= 1.17D-01 DXMaxT set to 5.77D-01 ITU= 1 1 1 1 0 -1 1 1 1 1 1 0 -1 1 0 1 0 -1 1 1 ITU= 0 -1 0 Eigenvalues --- 0.00337 0.00808 0.01008 0.01526 0.02059 Eigenvalues --- 0.02061 0.02069 0.02078 0.02080 0.02110 Eigenvalues --- 0.02456 0.05011 0.05729 0.06018 0.08629 Eigenvalues --- 0.10678 0.11457 0.15594 0.15980 0.15999 Eigenvalues --- 0.16001 0.16035 0.16683 0.19538 0.22001 Eigenvalues --- 0.22502 0.23699 0.24107 0.24703 0.25748 Eigenvalues --- 0.29265 0.32190 0.35584 0.37004 0.37081 Eigenvalues --- 0.37230 0.37231 0.37255 0.37437 0.38595 Eigenvalues --- 0.39790 0.42057 0.43822 0.45042 0.45357 Eigenvalues --- 0.49250 0.50725 0.81036 0.86343 0.99301 Eigenvalues --- 5.38477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-3.19083909D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73041 0.26959 Iteration 1 RMS(Cart)= 0.00352432 RMS(Int)= 0.00001194 Iteration 2 RMS(Cart)= 0.00001476 RMS(Int)= 0.00000649 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16525 0.00201 0.00192 0.00173 0.00366 3.16890 R2 2.76813 -0.00003 -0.00007 0.00019 0.00012 2.76826 R3 2.70988 -0.00154 -0.00179 0.00145 -0.00034 2.70954 R4 3.77574 0.00054 -0.00137 0.00063 -0.00073 3.77501 R5 2.63731 0.00021 0.00035 -0.00039 -0.00003 2.63728 R6 2.64453 0.00036 -0.00004 0.00015 0.00010 2.64463 R7 2.05795 0.00014 -0.00002 0.00035 0.00032 2.05827 R8 2.65577 -0.00015 -0.00023 0.00000 -0.00023 2.65553 R9 2.05682 -0.00001 -0.00002 -0.00003 -0.00004 2.05677 R10 2.66297 -0.00161 -0.00050 0.00004 -0.00046 2.66251 R11 2.80186 0.00062 0.00019 0.00040 0.00059 2.80245 R12 2.64783 -0.00076 -0.00015 -0.00057 -0.00072 2.64711 R13 2.84069 -0.00175 -0.00007 -0.00180 -0.00187 2.83882 R14 2.63852 0.00008 0.00027 -0.00044 -0.00017 2.63835 R15 2.05900 -0.00008 0.00005 -0.00019 -0.00014 2.05886 R16 2.05637 0.00013 0.00001 0.00029 0.00031 2.05667 R17 2.09155 -0.00009 -0.00030 0.00041 0.00011 2.09166 R18 2.09394 0.00012 0.00004 0.00046 0.00049 2.09443 R19 2.10321 -0.00015 -0.00033 0.00026 -0.00007 2.10313 R20 2.08822 0.00019 0.00010 0.00063 0.00074 2.08895 A1 1.91205 0.00042 -0.00097 0.00210 0.00113 1.91318 A2 2.08710 -0.00124 0.00108 -0.00205 -0.00100 2.08610 A3 2.65611 -0.00140 0.00164 -0.00200 -0.00034 2.65577 A4 2.09846 -0.00003 -0.00002 -0.00007 -0.00009 2.09837 A5 2.09155 0.00007 -0.00010 0.00047 0.00037 2.09192 A6 2.09318 -0.00004 0.00012 -0.00041 -0.00028 2.09289 A7 2.09994 -0.00050 -0.00024 -0.00022 -0.00046 2.09948 A8 2.08964 0.00026 -0.00001 0.00042 0.00041 2.09005 A9 2.09357 0.00024 0.00026 -0.00021 0.00005 2.09362 A10 2.08161 0.00028 0.00031 0.00023 0.00054 2.08215 A11 2.09830 0.00172 0.00101 -0.00048 0.00053 2.09883 A12 2.10287 -0.00199 -0.00125 0.00021 -0.00103 2.10183 A13 2.09542 0.00079 0.00009 -0.00016 -0.00007 2.09534 A14 2.07998 -0.00326 -0.00068 0.00016 -0.00052 2.07946 A15 2.10687 0.00247 0.00065 0.00011 0.00076 2.10763 A16 2.09813 -0.00052 -0.00014 0.00007 -0.00007 2.09806 A17 2.09414 0.00017 0.00019 -0.00055 -0.00036 2.09378 A18 2.09091 0.00035 -0.00005 0.00048 0.00043 2.09134 A19 2.09263 -0.00001 0.00001 0.00015 0.00016 2.09279 A20 2.09583 -0.00005 0.00013 -0.00053 -0.00039 2.09543 A21 2.09472 0.00006 -0.00014 0.00037 0.00023 2.09495 A22 1.89529 -0.00190 0.00096 0.00263 0.00358 1.89887 A23 1.91749 0.00004 -0.00133 -0.00147 -0.00279 1.91470 A24 1.96867 -0.00019 -0.00102 -0.00113 -0.00215 1.96652 A25 1.97989 0.00068 0.00051 -0.00083 -0.00034 1.97954 A26 1.89883 0.00028 0.00084 0.00143 0.00228 1.90112 A27 1.91944 0.00030 0.00117 -0.00048 0.00069 1.92013 A28 1.96468 0.00024 0.00072 -0.00158 -0.00086 1.96382 A29 1.82319 0.00023 0.00068 0.00149 0.00217 1.82535 D1 -1.44323 0.00096 -0.01117 0.00575 -0.00544 -1.44868 D2 -1.36687 -0.00033 -0.01785 0.00677 -0.01106 -1.37793 D3 -1.10456 0.00144 0.00698 -0.00118 0.00582 -1.09874 D4 1.05602 -0.00003 0.00549 -0.00180 0.00369 1.05972 D5 0.00511 0.00006 0.00029 -0.00061 -0.00032 0.00480 D6 3.13739 0.00017 0.00164 -0.00125 0.00039 3.13778 D7 -3.13413 -0.00006 -0.00042 -0.00098 -0.00139 -3.13552 D8 -0.00185 0.00005 0.00094 -0.00162 -0.00069 -0.00254 D9 0.01055 -0.00005 -0.00033 0.00018 -0.00015 0.01041 D10 -3.13604 -0.00009 0.00000 -0.00109 -0.00109 -3.13713 D11 -3.13340 0.00006 0.00038 0.00055 0.00093 -3.13247 D12 0.00320 0.00003 0.00071 -0.00072 -0.00001 0.00318 D13 -0.01709 0.00005 0.00027 0.00016 0.00043 -0.01667 D14 3.09390 0.00035 0.00347 -0.00142 0.00205 3.09595 D15 3.13384 -0.00006 -0.00109 0.00080 -0.00028 3.13356 D16 -0.03836 0.00024 0.00212 -0.00077 0.00134 -0.03702 D17 0.01358 -0.00016 -0.00079 0.00071 -0.00008 0.01350 D18 -3.08220 -0.00018 -0.00259 -0.00186 -0.00445 -3.08665 D19 -3.09733 -0.00053 -0.00403 0.00230 -0.00173 -3.09907 D20 0.09008 -0.00055 -0.00583 -0.00027 -0.00610 0.08398 D21 -1.70915 -0.00042 -0.00835 0.00970 0.00135 -1.70780 D22 0.31592 0.00020 -0.00631 0.01027 0.00396 0.31988 D23 1.40147 -0.00008 -0.00509 0.00811 0.00302 1.40449 D24 -2.85665 0.00055 -0.00305 0.00868 0.00563 -2.85103 D25 0.00192 0.00018 0.00076 -0.00114 -0.00037 0.00154 D26 -3.13718 0.00009 -0.00046 -0.00020 -0.00067 -3.13785 D27 3.09698 0.00005 0.00256 0.00148 0.00403 3.10101 D28 -0.04212 -0.00005 0.00133 0.00241 0.00374 -0.03838 D29 0.84322 -0.00121 0.00594 -0.00326 0.00268 0.84590 D30 -1.28648 0.00021 0.00762 -0.00250 0.00512 -1.28136 D31 2.82773 -0.00055 0.00691 -0.00286 0.00405 2.83178 D32 -2.25225 -0.00118 0.00414 -0.00584 -0.00170 -2.25395 D33 1.90123 0.00024 0.00583 -0.00508 0.00074 1.90198 D34 -0.26773 -0.00053 0.00511 -0.00544 -0.00033 -0.26806 D35 -0.01404 -0.00007 -0.00020 0.00069 0.00049 -0.01355 D36 3.13255 -0.00003 -0.00053 0.00196 0.00143 3.13398 D37 3.12506 0.00002 0.00103 -0.00025 0.00078 3.12584 D38 -0.01154 0.00006 0.00070 0.00103 0.00173 -0.00981 Item Value Threshold Converged? Maximum Force 0.003264 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.015323 0.001800 NO RMS Displacement 0.003523 0.001200 NO Predicted change in Energy=-1.532947D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.133543 -0.379920 -0.355056 2 8 0 1.493050 1.154713 -0.571150 3 8 0 3.183270 -0.335480 0.665741 4 6 0 -2.956231 -0.915426 -0.185104 5 6 0 -1.695794 -1.476691 0.024520 6 6 0 -0.575786 -0.650852 0.220200 7 6 0 -0.735859 0.748451 0.182246 8 6 0 -2.003740 1.303965 -0.032455 9 6 0 -3.113408 0.475014 -0.207743 10 1 0 -3.820482 -1.562196 -0.330348 11 1 0 -1.583027 -2.559052 0.044193 12 1 0 -2.125272 2.386178 -0.065018 13 1 0 -4.098304 0.909778 -0.367287 14 6 0 0.474585 1.627317 0.320611 15 6 0 0.752668 -1.247485 0.500387 16 1 0 0.867076 1.653156 1.355219 17 1 0 0.306420 2.666486 -0.026131 18 1 0 0.950710 -1.239067 1.595523 19 1 0 0.806081 -2.314379 0.216041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.676910 0.000000 3 O 1.464899 2.570491 0.000000 4 C 5.120689 4.922460 6.225251 0.000000 5 C 4.001351 4.177061 5.051613 1.395587 0.000000 6 C 2.782946 2.857688 3.798483 2.429154 1.405247 7 C 3.129758 2.387612 4.094906 2.798836 2.428500 8 C 4.478466 3.541188 5.484554 2.419967 2.798237 9 C 5.318186 4.670493 6.408434 1.399479 2.423372 10 H 6.070322 5.972705 7.179804 1.089191 2.155816 11 H 4.326767 4.861374 5.296054 2.154013 1.088397 12 H 5.086544 3.855506 6.010162 3.406686 3.887703 13 H 6.363913 5.600428 7.459165 2.160762 3.408930 14 C 2.690291 1.433828 3.362836 4.300207 3.799089 15 C 1.841540 2.732566 2.601331 3.786303 2.504785 16 H 2.943192 2.085950 3.129666 4.856736 4.258522 17 H 3.567515 1.997647 4.215063 4.847707 4.601885 18 H 2.437619 3.273956 2.581722 4.305760 3.086827 19 H 2.414630 3.623009 3.125588 4.033978 2.645332 6 7 8 9 10 6 C 0.000000 7 C 1.408940 0.000000 8 C 2.433968 1.400791 0.000000 9 C 2.808956 2.424788 1.396154 0.000000 10 H 3.414924 3.888026 3.406490 2.159911 0.000000 11 H 2.164889 3.417065 3.886615 3.407506 2.477945 12 H 3.421375 2.161887 1.089502 2.156231 4.305090 13 H 3.897286 3.410872 2.157474 1.088345 2.487811 14 C 2.510660 1.502239 2.524145 3.805344 5.389280 15 C 1.482992 2.510118 3.793627 4.291269 4.658634 16 H 2.945941 2.182603 3.207672 4.435664 5.928982 17 H 3.441468 2.192858 2.682041 4.065803 5.916556 18 H 2.137218 2.965147 4.224465 4.765175 5.155354 19 H 2.162613 3.429235 4.587948 4.829358 4.719048 11 12 13 14 15 11 H 0.000000 12 H 4.976069 0.000000 13 H 4.304500 2.482737 0.000000 14 C 4.672885 2.735660 4.679677 0.000000 15 C 2.717313 4.669661 5.379458 2.893810 0.000000 16 H 5.046235 3.392424 5.307979 1.106857 3.026144 17 H 5.557087 2.448104 4.754367 1.108324 3.974359 18 H 3.250971 5.036017 5.827753 3.173051 1.112931 19 H 2.407745 5.546807 5.898174 3.956992 1.105426 16 17 18 19 16 H 0.000000 17 H 1.802582 0.000000 18 H 2.903393 4.277641 0.000000 19 H 4.128290 5.011719 1.755045 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 16 0 2.080330 -0.323531 -0.477417 2 8 0 1.416491 1.213436 -0.572701 3 8 0 3.164633 -0.330739 0.507552 4 6 0 -2.994431 -0.933749 -0.167769 5 6 0 -1.721569 -1.491068 -0.037846 6 6 0 -0.604180 -0.665115 0.171824 7 6 0 -0.780253 0.731608 0.229077 8 6 0 -2.060670 1.283416 0.093976 9 6 0 -3.166979 0.453192 -0.095909 10 1 0 -3.856361 -1.580952 -0.324433 11 1 0 -1.596759 -2.570958 -0.091410 12 1 0 -2.194690 2.363867 0.134976 13 1 0 -4.161395 0.884610 -0.193431 14 6 0 0.424945 1.615278 0.381878 15 6 0 0.739498 -1.261350 0.367528 16 1 0 0.853132 1.580233 1.401956 17 1 0 0.233777 2.672175 0.108371 18 1 0 0.975669 -1.320115 1.453522 19 1 0 0.794185 -2.307215 0.013772 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4250879 0.6893231 0.5678683 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1349794963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000436 0.000054 -0.000125 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) = -0.789606767553E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000578466 -0.000809317 0.000134943 2 8 -0.000610983 0.000906012 0.000133563 3 8 0.000086805 0.000029624 0.000022658 4 6 -0.000023964 0.000017833 -0.000004549 5 6 0.000050593 -0.000067304 0.000041564 6 6 -0.000296405 0.000315620 -0.000011614 7 6 -0.000022608 0.000048274 -0.000029343 8 6 0.000079247 -0.000063165 0.000071032 9 6 0.000018175 -0.000018366 0.000018317 10 1 -0.000051183 -0.000011291 -0.000012401 11 1 -0.000010182 0.000007678 -0.000001766 12 1 0.000030375 -0.000009978 0.000011026 13 1 -0.000057460 -0.000000093 -0.000011919 14 6 0.000330779 -0.000300250 -0.000228448 15 6 -0.000020931 -0.000010849 0.000190390 16 1 -0.000036217 -0.000102415 0.000040569 17 1 -0.000087672 0.000084284 -0.000127530 18 1 0.000012553 0.000119871 -0.000034216 19 1 0.000030612 -0.000136169 -0.000202277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906012 RMS 0.000224113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000987949 RMS 0.000186411 Search for a local minimum. Step number 24 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 DE= -1.81D-05 DEPred=-1.53D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 9.7094D-01 6.5803D-02 Trust test= 1.18D+00 RLast= 2.19D-02 DXMaxT set to 5.77D-01 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 0 -1 1 0 1 0 -1 1 ITU= 1 0 -1 0 Eigenvalues --- 0.00314 0.00780 0.00992 0.01525 0.02059 Eigenvalues --- 0.02060 0.02072 0.02079 0.02080 0.02112 Eigenvalues --- 0.02486 0.04845 0.05706 0.06034 0.08546 Eigenvalues --- 0.10695 0.11603 0.14451 0.15983 0.15997 Eigenvalues --- 0.16002 0.16035 0.16677 0.18531 0.22002 Eigenvalues --- 0.22611 0.23642 0.24389 0.25080 0.25790 Eigenvalues --- 0.29444 0.32023 0.33550 0.37073 0.37176 Eigenvalues --- 0.37230 0.37240 0.37299 0.37667 0.38332 Eigenvalues --- 0.39821 0.41803 0.43862 0.45064 0.45387 Eigenvalues --- 0.48086 0.50857 0.81893 0.83635 0.91610 Eigenvalues --- 6.50270 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 RFO step: Lambda=-4.05522775D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43543 -0.29421 -0.14122 Iteration 1 RMS(Cart)= 0.00775583 RMS(Int)= 0.00003276 Iteration 2 RMS(Cart)= 0.00003363 RMS(Int)= 0.00000425 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16890 0.00099 0.00058 0.00184 0.00242 3.17132 R2 2.76826 0.00008 0.00009 0.00010 0.00019 2.76845 R3 2.70954 -0.00004 0.00079 -0.00134 -0.00055 2.70899 R4 3.77501 -0.00012 0.00040 0.00002 0.00041 3.77542 R5 2.63728 0.00002 -0.00020 0.00024 0.00004 2.63731 R6 2.64463 -0.00004 0.00007 -0.00004 0.00002 2.64466 R7 2.05827 0.00005 0.00015 0.00009 0.00024 2.05851 R8 2.65553 0.00005 0.00002 0.00012 0.00014 2.65567 R9 2.05677 -0.00001 -0.00001 -0.00003 -0.00004 2.05673 R10 2.66251 -0.00023 0.00006 -0.00045 -0.00039 2.66213 R11 2.80245 0.00002 0.00016 0.00065 0.00081 2.80326 R12 2.64711 -0.00006 -0.00023 0.00004 -0.00019 2.64692 R13 2.83882 0.00010 -0.00078 -0.00003 -0.00080 2.83802 R14 2.63835 0.00005 -0.00022 0.00020 -0.00002 2.63833 R15 2.05886 -0.00001 -0.00009 0.00002 -0.00007 2.05879 R16 2.05667 0.00005 0.00013 0.00012 0.00025 2.05692 R17 2.09166 0.00002 0.00020 -0.00011 0.00010 2.09175 R18 2.09443 0.00015 0.00019 0.00031 0.00050 2.09493 R19 2.10313 -0.00003 0.00014 -0.00011 0.00003 2.10316 R20 2.08895 0.00018 0.00027 0.00055 0.00082 2.08977 A1 1.91318 -0.00005 0.00100 -0.00005 0.00095 1.91414 A2 2.08610 0.00024 -0.00100 -0.00066 -0.00164 2.08446 A3 2.65577 0.00031 -0.00100 -0.00092 -0.00194 2.65383 A4 2.09837 -0.00008 -0.00003 -0.00018 -0.00021 2.09816 A5 2.09192 0.00006 0.00021 0.00022 0.00044 2.09236 A6 2.09289 0.00002 -0.00019 -0.00004 -0.00023 2.09266 A7 2.09948 -0.00002 -0.00007 0.00011 0.00004 2.09952 A8 2.09005 0.00000 0.00019 -0.00013 0.00006 2.09010 A9 2.09362 0.00002 -0.00011 0.00002 -0.00009 2.09353 A10 2.08215 0.00013 0.00007 0.00011 0.00018 2.08234 A11 2.09883 -0.00005 -0.00030 -0.00083 -0.00113 2.09770 A12 2.10183 -0.00007 0.00020 0.00072 0.00092 2.10276 A13 2.09534 -0.00012 -0.00008 -0.00020 -0.00028 2.09507 A14 2.07946 0.00033 0.00013 0.00060 0.00073 2.08018 A15 2.10763 -0.00021 -0.00001 -0.00033 -0.00035 2.10728 A16 2.09806 0.00010 0.00004 0.00029 0.00033 2.09839 A17 2.09378 -0.00008 -0.00026 -0.00026 -0.00052 2.09326 A18 2.09134 -0.00002 0.00021 -0.00003 0.00019 2.09153 A19 2.09279 -0.00001 0.00006 -0.00014 -0.00007 2.09272 A20 2.09543 -0.00002 -0.00024 -0.00006 -0.00030 2.09514 A21 2.09495 0.00003 0.00017 0.00020 0.00037 2.09532 A22 1.89887 0.00084 0.00106 0.00075 0.00181 1.90069 A23 1.91470 -0.00033 -0.00052 -0.00039 -0.00091 1.91379 A24 1.96652 -0.00010 -0.00040 -0.00095 -0.00135 1.96517 A25 1.97954 -0.00040 -0.00042 -0.00055 -0.00095 1.97859 A26 1.90112 0.00011 0.00055 0.00064 0.00119 1.90231 A27 1.92013 -0.00001 -0.00031 -0.00038 -0.00069 1.91944 A28 1.96382 0.00000 -0.00075 -0.00021 -0.00097 1.96285 A29 1.82535 0.00013 0.00059 0.00190 0.00249 1.82784 D1 -1.44868 -0.00027 0.00348 0.00954 0.01303 -1.43564 D2 -1.37793 0.00015 0.00453 0.01432 0.01884 -1.35909 D3 -1.09874 -0.00046 -0.00112 -0.00418 -0.00531 -1.10406 D4 1.05972 -0.00024 -0.00127 -0.00512 -0.00640 1.05332 D5 0.00480 0.00000 -0.00029 -0.00020 -0.00049 0.00431 D6 3.13778 0.00001 -0.00069 0.00018 -0.00051 3.13727 D7 -3.13552 -0.00001 -0.00039 -0.00005 -0.00044 -3.13596 D8 -0.00254 0.00001 -0.00079 0.00033 -0.00046 -0.00300 D9 0.01041 0.00000 0.00011 0.00042 0.00053 0.01093 D10 -3.13713 0.00000 -0.00047 0.00085 0.00038 -3.13675 D11 -3.13247 0.00000 0.00021 0.00027 0.00048 -3.13198 D12 0.00318 0.00000 -0.00038 0.00070 0.00033 0.00351 D13 -0.01667 0.00000 0.00004 -0.00046 -0.00042 -0.01708 D14 3.09595 0.00003 -0.00093 -0.00051 -0.00143 3.09451 D15 3.13356 -0.00001 0.00045 -0.00084 -0.00039 3.13316 D16 -0.03702 0.00002 -0.00052 -0.00089 -0.00141 -0.03843 D17 0.01350 -0.00001 0.00038 0.00089 0.00127 0.01476 D18 -3.08665 -0.00003 -0.00058 -0.00108 -0.00166 -3.08831 D19 -3.09907 -0.00004 0.00136 0.00096 0.00232 -3.09674 D20 0.08398 -0.00006 0.00040 -0.00100 -0.00060 0.08337 D21 -1.70780 -0.00008 0.00496 0.00612 0.01108 -1.69672 D22 0.31988 0.00008 0.00503 0.00811 0.01314 0.33302 D23 1.40449 -0.00004 0.00398 0.00606 0.01004 1.41452 D24 -2.85103 0.00012 0.00405 0.00805 0.01210 -2.83893 D25 0.00154 0.00000 -0.00056 -0.00067 -0.00123 0.00031 D26 -3.13785 -0.00001 -0.00005 -0.00151 -0.00156 -3.13940 D27 3.10101 0.00004 0.00042 0.00135 0.00177 3.10278 D28 -0.03838 0.00003 0.00093 0.00051 0.00144 -0.03694 D29 0.84590 -0.00005 -0.00194 -0.00085 -0.00279 0.84310 D30 -1.28136 -0.00017 -0.00176 -0.00025 -0.00202 -1.28338 D31 2.83178 0.00008 -0.00185 0.00008 -0.00177 2.83001 D32 -2.25395 -0.00008 -0.00291 -0.00283 -0.00574 -2.25969 D33 1.90198 -0.00020 -0.00273 -0.00224 -0.00497 1.89701 D34 -0.26806 0.00005 -0.00282 -0.00190 -0.00472 -0.27278 D35 -0.01355 0.00000 0.00032 0.00001 0.00033 -0.01322 D36 3.13398 0.00000 0.00090 -0.00042 0.00048 3.13447 D37 3.12584 0.00002 -0.00020 0.00086 0.00066 3.12650 D38 -0.00981 0.00001 0.00039 0.00043 0.00081 -0.00900 Item Value Threshold Converged? Maximum Force 0.000988 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.042278 0.001800 NO RMS Displacement 0.007751 0.001200 NO Predicted change in Energy=-5.270858D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.141934 -0.378038 -0.345699 2 8 0 1.495648 1.153850 -0.573652 3 8 0 3.178690 -0.327074 0.688114 4 6 0 -2.957281 -0.915029 -0.181641 5 6 0 -1.696422 -1.476549 0.024867 6 6 0 -0.575556 -0.650922 0.217031 7 6 0 -0.734912 0.748235 0.178266 8 6 0 -2.003317 1.303898 -0.032257 9 6 0 -3.113926 0.475489 -0.204024 10 1 0 -3.822427 -1.561321 -0.324626 11 1 0 -1.583863 -2.558904 0.044886 12 1 0 -2.124295 2.386160 -0.063965 13 1 0 -4.099340 0.910410 -0.360807 14 6 0 0.475130 1.627200 0.314893 15 6 0 0.752820 -1.249483 0.495728 16 1 0 0.866209 1.654591 1.350053 17 1 0 0.305954 2.665605 -0.034491 18 1 0 0.947319 -1.249880 1.591546 19 1 0 0.807135 -2.313728 0.200169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.678192 0.000000 3 O 1.465001 2.572512 0.000000 4 C 5.130036 4.925699 6.225135 0.000000 5 C 4.009616 4.179299 5.052515 1.395606 0.000000 6 C 2.788527 2.858718 3.797520 2.429261 1.405321 7 C 3.133572 2.388577 4.090539 2.799090 2.428518 8 C 4.484446 3.543780 5.480164 2.419917 2.797916 9 C 5.326597 4.673860 6.406015 1.399492 2.423254 10 H 6.080642 5.976294 7.180853 1.089319 2.156207 11 H 4.334778 4.863180 5.298747 2.154046 1.088375 12 H 5.091255 3.857766 6.004074 3.406694 3.887350 13 H 6.372898 5.604325 7.456629 2.160700 3.408861 14 C 2.689906 1.433538 3.356742 4.300107 3.799081 15 C 1.843110 2.733382 2.602440 3.786230 2.504408 16 H 2.938474 2.085084 3.116525 4.854699 4.257609 17 H 3.568113 1.997866 4.210806 4.846782 4.601138 18 H 2.437239 3.281260 2.578135 4.301421 3.081433 19 H 2.413826 3.618971 3.131958 4.033977 2.645637 6 7 8 9 10 6 C 0.000000 7 C 1.408736 0.000000 8 C 2.433509 1.400690 0.000000 9 C 2.808809 2.424921 1.396144 0.000000 10 H 3.415317 3.888406 3.406482 2.159887 0.000000 11 H 2.164881 3.416969 3.886274 3.407431 2.478483 12 H 3.420734 2.161449 1.089465 2.156305 4.305137 13 H 3.897269 3.411199 2.157798 1.088476 2.487457 14 C 2.510649 1.501815 2.523438 3.804870 5.389309 15 C 1.483419 2.510977 3.794050 4.291492 4.658660 16 H 2.945813 2.181319 3.204363 4.432483 5.927051 17 H 3.440882 2.192025 2.680855 4.064594 5.915624 18 H 2.137099 2.969803 4.226674 4.763893 5.149679 19 H 2.162647 3.428412 4.586925 4.828853 4.719573 11 12 13 14 15 11 H 0.000000 12 H 4.975698 0.000000 13 H 4.304457 2.483296 0.000000 14 C 4.672882 2.734331 4.679331 0.000000 15 C 2.716235 4.670006 5.379800 2.895707 0.000000 16 H 5.045775 3.387883 5.304481 1.106909 3.029253 17 H 5.556365 2.446440 4.753294 1.108591 3.976020 18 H 3.242312 5.039477 5.826432 3.182829 1.112946 19 H 2.408546 5.545449 5.897733 3.956552 1.105859 16 17 18 19 16 H 0.000000 17 H 1.803606 0.000000 18 H 2.915622 4.287933 0.000000 19 H 4.131982 5.009990 1.757087 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 16 0 2.086710 -0.323610 -0.474545 2 8 0 1.417700 1.211982 -0.578044 3 8 0 3.159930 -0.327794 0.522656 4 6 0 -2.997678 -0.931726 -0.163958 5 6 0 -1.724735 -1.490271 -0.040019 6 6 0 -0.605676 -0.665488 0.165814 7 6 0 -0.779915 0.731185 0.224840 8 6 0 -2.060488 1.284056 0.096782 9 6 0 -3.168527 0.455288 -0.089261 10 1 0 -3.861147 -1.577695 -0.318102 11 1 0 -1.601018 -2.570181 -0.095237 12 1 0 -2.193044 2.364537 0.140640 13 1 0 -4.163179 0.887591 -0.181784 14 6 0 0.425714 1.613894 0.375612 15 6 0 0.737728 -1.264893 0.356891 16 1 0 0.853994 1.578301 1.395688 17 1 0 0.233836 2.670791 0.101522 18 1 0 0.972051 -1.334551 1.442657 19 1 0 0.791559 -2.306815 -0.009748 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257959 0.6884539 0.5672991 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0952459800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000169 0.000188 0.000200 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) = -0.789655882071E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000289398 -0.000474599 0.000345489 2 8 -0.000272270 0.000367017 0.000092330 3 8 -0.000040495 0.000077550 -0.000090313 4 6 -0.000019464 0.000001037 -0.000009410 5 6 0.000019093 -0.000042700 0.000004664 6 6 0.000128716 0.000108428 -0.000036469 7 6 -0.000119187 -0.000198071 0.000042279 8 6 -0.000083680 0.000025802 0.000010134 9 6 -0.000024930 -0.000007486 -0.000020100 10 1 0.000031338 0.000003570 0.000013927 11 1 -0.000019660 0.000001036 -0.000000329 12 1 -0.000019782 0.000019941 -0.000022455 13 1 0.000022973 0.000006410 0.000010549 14 6 0.000449967 -0.000050501 -0.000123000 15 6 0.000362533 0.000017133 -0.000166993 16 1 -0.000042605 0.000053833 0.000106972 17 1 0.000021404 0.000003844 -0.000067980 18 1 -0.000050993 0.000043239 -0.000074749 19 1 -0.000053561 0.000044518 -0.000014548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474599 RMS 0.000143736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001236585 RMS 0.000263486 Search for a local minimum. Step number 25 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 DE= -4.91D-06 DEPred=-5.27D-06 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 9.7094D-01 1.0793D-01 Trust test= 9.32D-01 RLast= 3.60D-02 DXMaxT set to 5.77D-01 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 -1 1 0 1 0 -1 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00318 0.00718 0.01001 0.01535 0.02060 Eigenvalues --- 0.02060 0.02073 0.02080 0.02084 0.02117 Eigenvalues --- 0.02520 0.04956 0.05749 0.06023 0.08334 Eigenvalues --- 0.10729 0.11504 0.13667 0.15989 0.15996 Eigenvalues --- 0.16003 0.16042 0.16687 0.19417 0.22001 Eigenvalues --- 0.22618 0.23345 0.24381 0.25553 0.26127 Eigenvalues --- 0.29631 0.31289 0.32437 0.37100 0.37146 Eigenvalues --- 0.37230 0.37241 0.37374 0.37691 0.38244 Eigenvalues --- 0.39822 0.41853 0.44032 0.45083 0.45426 Eigenvalues --- 0.48148 0.50987 0.79470 0.88610 0.92896 Eigenvalues --- 6.12989 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 RFO step: Lambda=-3.19093251D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77178 0.48747 -0.17227 -0.08698 Iteration 1 RMS(Cart)= 0.00127891 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17132 0.00027 -0.00023 0.00125 0.00103 3.17235 R2 2.76845 -0.00009 0.00001 -0.00004 -0.00003 2.76842 R3 2.70899 -0.00087 0.00061 -0.00091 -0.00030 2.70870 R4 3.77542 0.00015 0.00016 -0.00072 -0.00056 3.77486 R5 2.63731 0.00006 -0.00013 0.00011 -0.00002 2.63729 R6 2.64466 0.00008 0.00004 -0.00004 0.00000 2.64465 R7 2.05851 -0.00003 0.00004 -0.00004 0.00000 2.05851 R8 2.65567 0.00000 -0.00002 0.00010 0.00008 2.65575 R9 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05673 R10 2.66213 -0.00022 0.00013 -0.00030 -0.00017 2.66195 R11 2.80326 0.00014 -0.00009 0.00017 0.00008 2.80334 R12 2.64692 0.00005 -0.00009 0.00026 0.00017 2.64709 R13 2.83802 -0.00013 -0.00028 0.00072 0.00044 2.83846 R14 2.63833 0.00002 -0.00013 0.00011 -0.00001 2.63832 R15 2.05879 0.00002 -0.00004 0.00007 0.00003 2.05882 R16 2.05692 -0.00002 0.00002 -0.00001 0.00001 2.05693 R17 2.09175 0.00009 0.00010 0.00010 0.00020 2.09196 R18 2.09493 0.00006 0.00000 0.00016 0.00016 2.09510 R19 2.10316 -0.00008 0.00008 -0.00012 -0.00004 2.10313 R20 2.08977 -0.00004 -0.00003 0.00017 0.00015 2.08992 A1 1.91414 -0.00020 0.00039 -0.00101 -0.00062 1.91351 A2 2.08446 -0.00066 -0.00023 0.00021 -0.00002 2.08444 A3 2.65383 -0.00073 -0.00017 0.00049 0.00031 2.65415 A4 2.09816 0.00005 0.00003 -0.00007 -0.00004 2.09813 A5 2.09236 -0.00004 0.00003 -0.00001 0.00002 2.09238 A6 2.09266 -0.00001 -0.00006 0.00008 0.00002 2.09268 A7 2.09952 -0.00007 -0.00005 0.00008 0.00003 2.09955 A8 2.09010 0.00001 0.00010 -0.00017 -0.00008 2.09003 A9 2.09353 0.00005 -0.00005 0.00009 0.00004 2.09357 A10 2.08234 -0.00003 0.00000 0.00006 0.00006 2.08240 A11 2.09770 0.00023 0.00007 -0.00050 -0.00043 2.09727 A12 2.10276 -0.00020 -0.00008 0.00043 0.00035 2.10311 A13 2.09507 0.00022 0.00002 -0.00013 -0.00011 2.09495 A14 2.08018 -0.00088 -0.00008 0.00029 0.00021 2.08039 A15 2.10728 0.00067 0.00006 -0.00015 -0.00009 2.10719 A16 2.09839 -0.00016 -0.00005 0.00013 0.00008 2.09848 A17 2.09326 0.00010 -0.00004 0.00002 -0.00002 2.09324 A18 2.09153 0.00006 0.00009 -0.00015 -0.00007 2.09147 A19 2.09272 -0.00001 0.00006 -0.00008 -0.00003 2.09269 A20 2.09514 0.00002 -0.00008 0.00008 0.00001 2.09514 A21 2.09532 -0.00001 0.00002 0.00000 0.00002 2.09534 A22 1.90069 -0.00124 0.00021 0.00013 0.00034 1.90102 A23 1.91379 0.00026 -0.00009 0.00076 0.00067 1.91446 A24 1.96517 0.00014 0.00008 -0.00024 -0.00016 1.96501 A25 1.97859 0.00038 -0.00004 -0.00063 -0.00066 1.97793 A26 1.90231 -0.00009 0.00005 0.00010 0.00015 1.90245 A27 1.91944 -0.00008 -0.00004 -0.00069 -0.00073 1.91871 A28 1.96285 -0.00009 -0.00023 -0.00046 -0.00069 1.96216 A29 1.82784 0.00006 -0.00022 0.00051 0.00029 1.82813 D1 -1.43564 0.00009 -0.00078 -0.00073 -0.00151 -1.43715 D2 -1.35909 -0.00022 -0.00141 -0.00249 -0.00391 -1.36301 D3 -1.10406 0.00033 0.00047 0.00091 0.00137 -1.10269 D4 1.05332 -0.00013 0.00065 0.00119 0.00183 1.05515 D5 0.00431 0.00003 -0.00007 -0.00003 -0.00010 0.00421 D6 3.13727 0.00007 -0.00031 0.00009 -0.00022 3.13704 D7 -3.13596 0.00000 -0.00013 0.00018 0.00005 -3.13590 D8 -0.00300 0.00003 -0.00037 0.00030 -0.00007 -0.00307 D9 0.01093 -0.00003 -0.00005 0.00003 -0.00002 0.01092 D10 -3.13675 -0.00003 -0.00037 0.00047 0.00011 -3.13665 D11 -3.13198 0.00000 0.00001 -0.00018 -0.00017 -3.13216 D12 0.00351 0.00001 -0.00031 0.00026 -0.00005 0.00347 D13 -0.01708 0.00003 0.00012 -0.00002 0.00010 -0.01698 D14 3.09451 0.00013 -0.00026 -0.00029 -0.00055 3.09397 D15 3.13316 0.00000 0.00037 -0.00014 0.00023 3.13339 D16 -0.03843 0.00010 -0.00001 -0.00041 -0.00042 -0.03885 D17 0.01476 -0.00010 -0.00005 0.00006 0.00001 0.01477 D18 -3.08831 -0.00003 0.00006 -0.00034 -0.00028 -3.08859 D19 -3.09674 -0.00020 0.00032 0.00035 0.00067 -3.09607 D20 0.08337 -0.00014 0.00044 -0.00006 0.00038 0.08375 D21 -1.69672 -0.00005 0.00052 0.00166 0.00218 -1.69454 D22 0.33302 -0.00007 0.00006 0.00158 0.00164 0.33466 D23 1.41452 0.00005 0.00013 0.00138 0.00152 1.41604 D24 -2.83893 0.00003 -0.00032 0.00130 0.00098 -2.83794 D25 0.00031 0.00010 -0.00006 -0.00006 -0.00012 0.00019 D26 -3.13940 0.00007 0.00033 -0.00024 0.00010 -3.13931 D27 3.10278 -0.00001 -0.00018 0.00036 0.00018 3.10296 D28 -0.03694 -0.00004 0.00021 0.00019 0.00040 -0.03654 D29 0.84310 -0.00046 -0.00058 -0.00101 -0.00160 0.84151 D30 -1.28338 -0.00002 -0.00067 -0.00191 -0.00258 -1.28596 D31 2.83001 -0.00031 -0.00077 -0.00135 -0.00212 2.82789 D32 -2.25969 -0.00039 -0.00047 -0.00143 -0.00189 -2.26158 D33 1.89701 0.00006 -0.00055 -0.00232 -0.00288 1.89413 D34 -0.27278 -0.00023 -0.00066 -0.00176 -0.00242 -0.27520 D35 -0.01322 -0.00003 0.00012 0.00001 0.00013 -0.01309 D36 3.13447 -0.00003 0.00043 -0.00043 0.00000 3.13447 D37 3.12650 0.00000 -0.00028 0.00019 -0.00009 3.12641 D38 -0.00900 0.00000 0.00004 -0.00025 -0.00022 -0.00922 Item Value Threshold Converged? Maximum Force 0.001237 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.004899 0.001800 NO RMS Displacement 0.001279 0.001200 NO Predicted change in Energy=-1.590834D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.142171 -0.378823 -0.343831 2 8 0 1.496758 1.153879 -0.572794 3 8 0 3.178853 -0.327052 0.689992 4 6 0 -2.957155 -0.915089 -0.181260 5 6 0 -1.696141 -1.476471 0.024609 6 6 0 -0.575217 -0.650737 0.216285 7 6 0 -0.734635 0.748329 0.177816 8 6 0 -2.003319 1.303868 -0.031949 9 6 0 -3.113940 0.475415 -0.203370 10 1 0 -3.822313 -1.561456 -0.323812 11 1 0 -1.583549 -2.558819 0.044623 12 1 0 -2.124441 2.386134 -0.063538 13 1 0 -4.099484 0.910275 -0.359555 14 6 0 0.475409 1.627717 0.314283 15 6 0 0.752994 -1.249777 0.494973 16 1 0 0.865102 1.657002 1.350028 17 1 0 0.305807 2.665476 -0.037084 18 1 0 0.945967 -1.251637 1.591040 19 1 0 0.806631 -2.313724 0.197931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.678737 0.000000 3 O 1.464984 2.572397 0.000000 4 C 5.130023 4.926587 6.225388 0.000000 5 C 4.009142 4.179741 5.052669 1.395596 0.000000 6 C 2.787806 2.858734 3.797658 2.429311 1.405363 7 C 3.133465 2.388933 4.090740 2.799195 2.428518 8 C 4.484842 3.544792 5.480511 2.419890 2.797828 9 C 5.326927 4.674967 6.406347 1.399490 2.423219 10 H 6.080633 5.977253 7.181078 1.089317 2.156207 11 H 4.334082 4.863498 5.298845 2.153988 1.088372 12 H 5.091908 3.858870 6.004507 3.406662 3.887278 13 H 6.373404 5.605598 7.456991 2.160708 3.408841 14 C 2.690244 1.433381 3.357214 4.300456 3.799411 15 C 1.841729 2.733290 2.602738 3.786095 2.504175 16 H 2.940179 2.085514 3.118584 4.854909 4.258562 17 H 3.568485 1.997567 4.211681 4.846457 4.600796 18 H 2.436480 3.282080 2.579249 4.299845 3.079770 19 H 2.412678 3.618641 3.133118 4.033119 2.644787 6 7 8 9 10 6 C 0.000000 7 C 1.408645 0.000000 8 C 2.433429 1.400780 0.000000 9 C 2.808816 2.425052 1.396137 0.000000 10 H 3.415370 3.888508 3.406466 2.159895 0.000000 11 H 2.164943 3.416961 3.886183 3.407370 2.478415 12 H 3.420670 2.161532 1.089481 2.156272 4.305112 13 H 3.897282 3.411335 2.157811 1.088482 2.487481 14 C 2.510931 1.502050 2.523658 3.805153 5.389658 15 C 1.483462 2.511186 3.794208 4.291520 4.658432 16 H 2.947126 2.181496 3.203498 4.431925 5.927231 17 H 3.440591 2.191838 2.680683 4.064318 5.915280 18 H 2.136593 2.970098 4.226462 4.762925 5.147731 19 H 2.162259 3.428130 4.586462 4.828169 4.718606 11 12 13 14 15 11 H 0.000000 12 H 4.975623 0.000000 13 H 4.304405 2.483260 0.000000 14 C 4.673233 2.734440 4.679575 0.000000 15 C 2.715849 4.670270 5.379831 2.896494 0.000000 16 H 5.047090 3.386320 5.303526 1.107017 3.032005 17 H 5.556041 2.446392 4.753031 1.108678 3.976464 18 H 3.240151 5.039683 5.825397 3.184684 1.112926 19 H 2.407599 5.545107 5.897027 3.957045 1.105936 16 17 18 19 16 H 0.000000 17 H 1.803860 0.000000 18 H 2.919727 4.290030 0.000000 19 H 4.134902 5.009839 1.757327 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 16 0 2.086708 -0.324251 -0.473588 2 8 0 1.418375 1.212164 -0.578076 3 8 0 3.160057 -0.327448 0.523453 4 6 0 -2.997736 -0.931941 -0.163302 5 6 0 -1.724591 -1.490187 -0.040212 6 6 0 -0.605517 -0.665153 0.164826 7 6 0 -0.779911 0.731400 0.224047 8 6 0 -2.060807 1.283977 0.096965 9 6 0 -3.168815 0.455033 -0.088424 10 1 0 -3.861180 -1.578101 -0.316775 11 1 0 -1.600763 -2.570085 -0.095360 12 1 0 -2.193582 2.364445 0.140871 13 1 0 -4.163629 0.887143 -0.180181 14 6 0 0.425668 1.614657 0.374348 15 6 0 0.737815 -1.264908 0.355641 16 1 0 0.852784 1.581031 1.395096 17 1 0 0.233152 2.670992 0.098195 18 1 0 0.970871 -1.335937 1.441571 19 1 0 0.790921 -2.306473 -0.012346 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4258228 0.6884338 0.5672162 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0892050944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000082 0.000015 -0.000006 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789671479761E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000028283 -0.000140320 0.000005861 2 8 -0.000259673 0.000223929 0.000177359 3 8 -0.000096352 0.000047319 -0.000029465 4 6 -0.000010373 -0.000010758 -0.000002214 5 6 0.000000901 -0.000027341 0.000000297 6 6 0.000048752 0.000096374 -0.000022753 7 6 -0.000085233 -0.000109950 0.000049342 8 6 -0.000025702 0.000020725 -0.000008955 9 6 -0.000008360 0.000009878 -0.000009852 10 1 0.000031707 0.000003364 0.000009022 11 1 -0.000013702 -0.000000376 -0.000005667 12 1 -0.000013645 0.000011849 -0.000012604 13 1 0.000027040 0.000006536 0.000008284 14 6 0.000302532 -0.000071915 -0.000146785 15 6 0.000116723 -0.000099587 0.000006277 16 1 -0.000029240 0.000022866 0.000014512 17 1 0.000040528 0.000000894 -0.000028858 18 1 -0.000026730 0.000006039 -0.000016105 19 1 -0.000027454 0.000010473 0.000012304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302532 RMS 0.000080447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321103 RMS 0.000059069 Search for a local minimum. Step number 26 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 DE= -1.56D-06 DEPred=-1.59D-06 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 8.45D-03 DXNew= 9.7094D-01 2.5353D-02 Trust test= 9.80D-01 RLast= 8.45D-03 DXMaxT set to 5.77D-01 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 -1 1 0 1 0 ITU= -1 1 1 0 -1 0 Eigenvalues --- 0.00285 0.00801 0.01003 0.01523 0.02057 Eigenvalues --- 0.02060 0.02073 0.02080 0.02086 0.02109 Eigenvalues --- 0.02460 0.05012 0.05752 0.05991 0.08646 Eigenvalues --- 0.10439 0.11190 0.13771 0.15933 0.15990 Eigenvalues --- 0.16001 0.16026 0.16756 0.19835 0.21963 Eigenvalues --- 0.22058 0.22646 0.24180 0.24879 0.25804 Eigenvalues --- 0.28861 0.30180 0.32862 0.37103 0.37112 Eigenvalues --- 0.37230 0.37230 0.37393 0.37477 0.38453 Eigenvalues --- 0.39874 0.41888 0.43964 0.45062 0.45491 Eigenvalues --- 0.50411 0.52680 0.81120 0.87017 0.98238 Eigenvalues --- 6.79179 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-3.97798735D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45697 -0.33330 -0.25564 0.08679 0.04518 Iteration 1 RMS(Cart)= 0.00160837 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17235 0.00006 0.00061 0.00008 0.00069 3.17305 R2 2.76842 -0.00009 -0.00002 -0.00004 -0.00006 2.76836 R3 2.70870 -0.00032 -0.00046 -0.00035 -0.00081 2.70789 R4 3.77486 -0.00007 -0.00034 -0.00074 -0.00108 3.77378 R5 2.63729 -0.00001 0.00006 -0.00014 -0.00008 2.63722 R6 2.64465 0.00002 -0.00002 0.00003 0.00001 2.64467 R7 2.05851 -0.00003 -0.00002 -0.00006 -0.00008 2.05843 R8 2.65575 0.00002 0.00005 0.00004 0.00008 2.65583 R9 2.05673 0.00000 -0.00001 -0.00001 -0.00001 2.05671 R10 2.66195 0.00002 -0.00015 0.00000 -0.00014 2.66181 R11 2.80334 0.00009 0.00009 0.00019 0.00028 2.80362 R12 2.64709 0.00002 0.00012 -0.00010 0.00002 2.64711 R13 2.83846 0.00004 0.00034 -0.00009 0.00025 2.83871 R14 2.63832 -0.00003 0.00006 -0.00017 -0.00011 2.63821 R15 2.05882 0.00001 0.00003 -0.00001 0.00002 2.05884 R16 2.05693 -0.00002 0.00000 -0.00006 -0.00006 2.05687 R17 2.09196 0.00000 0.00004 0.00000 0.00004 2.09200 R18 2.09510 0.00007 0.00008 0.00015 0.00023 2.09533 R19 2.10313 -0.00002 -0.00006 0.00000 -0.00006 2.10306 R20 2.08992 -0.00001 0.00009 -0.00006 0.00003 2.08995 A1 1.91351 -0.00016 -0.00048 -0.00037 -0.00085 1.91266 A2 2.08444 -0.00010 0.00010 -0.00018 -0.00008 2.08437 A3 2.65415 -0.00007 0.00022 0.00002 0.00024 2.65439 A4 2.09813 0.00002 -0.00003 0.00005 0.00001 2.09814 A5 2.09238 -0.00003 0.00000 -0.00011 -0.00011 2.09226 A6 2.09268 0.00001 0.00004 0.00006 0.00010 2.09278 A7 2.09955 0.00000 0.00004 -0.00003 0.00001 2.09956 A8 2.09003 -0.00002 -0.00008 -0.00005 -0.00014 2.08989 A9 2.09357 0.00001 0.00004 0.00008 0.00013 2.09370 A10 2.08240 -0.00004 0.00003 -0.00009 -0.00006 2.08234 A11 2.09727 -0.00007 -0.00024 -0.00032 -0.00056 2.09671 A12 2.10311 0.00011 0.00020 0.00040 0.00060 2.10371 A13 2.09495 0.00004 -0.00006 0.00013 0.00007 2.09502 A14 2.08039 -0.00007 0.00014 0.00002 0.00016 2.08056 A15 2.10719 0.00002 -0.00007 -0.00018 -0.00025 2.10694 A16 2.09848 -0.00003 0.00006 -0.00008 -0.00002 2.09846 A17 2.09324 0.00003 0.00001 0.00006 0.00007 2.09331 A18 2.09147 0.00000 -0.00007 0.00002 -0.00005 2.09141 A19 2.09269 0.00000 -0.00004 0.00003 -0.00001 2.09268 A20 2.09514 0.00002 0.00004 0.00007 0.00011 2.09525 A21 2.09534 -0.00002 0.00000 -0.00010 -0.00010 2.09524 A22 1.90102 -0.00021 0.00007 0.00019 0.00025 1.90128 A23 1.91446 0.00010 0.00034 0.00039 0.00073 1.91520 A24 1.96501 -0.00001 -0.00013 -0.00015 -0.00028 1.96472 A25 1.97793 0.00005 -0.00029 0.00003 -0.00027 1.97766 A26 1.90245 -0.00001 0.00005 -0.00007 -0.00001 1.90244 A27 1.91871 -0.00004 -0.00031 -0.00019 -0.00050 1.91821 A28 1.96216 -0.00004 -0.00020 -0.00024 -0.00044 1.96171 A29 1.82813 0.00001 0.00027 0.00009 0.00036 1.82849 D1 -1.43715 0.00012 -0.00023 0.00251 0.00228 -1.43487 D2 -1.36301 -0.00002 -0.00099 0.00314 0.00216 -1.36085 D3 -1.10269 0.00012 0.00037 -0.00060 -0.00023 -1.10292 D4 1.05515 0.00004 0.00048 -0.00042 0.00006 1.05521 D5 0.00421 0.00000 -0.00001 0.00009 0.00008 0.00429 D6 3.13704 0.00000 0.00006 -0.00001 0.00005 3.13709 D7 -3.13590 0.00000 0.00008 -0.00002 0.00006 -3.13584 D8 -0.00307 0.00000 0.00016 -0.00013 0.00003 -0.00304 D9 0.01092 0.00000 0.00002 -0.00014 -0.00012 0.01080 D10 -3.13665 0.00000 0.00024 -0.00036 -0.00013 -3.13677 D11 -3.13216 0.00000 -0.00008 -0.00003 -0.00010 -3.13226 D12 0.00347 0.00000 0.00014 -0.00025 -0.00011 0.00336 D13 -0.01698 0.00000 -0.00002 0.00019 0.00017 -0.01681 D14 3.09397 0.00000 -0.00012 -0.00029 -0.00041 3.09356 D15 3.13339 0.00000 -0.00009 0.00029 0.00020 3.13360 D16 -0.03885 0.00000 -0.00019 -0.00019 -0.00038 -0.03922 D17 0.01477 -0.00001 0.00004 -0.00041 -0.00038 0.01440 D18 -3.08859 0.00001 -0.00018 0.00051 0.00033 -3.08827 D19 -3.09607 0.00000 0.00015 0.00008 0.00023 -3.09584 D20 0.08375 0.00001 -0.00007 0.00100 0.00093 0.08468 D21 -1.69454 0.00001 0.00079 0.00128 0.00207 -1.69248 D22 0.33466 -0.00002 0.00080 0.00112 0.00192 0.33658 D23 1.41604 0.00001 0.00068 0.00078 0.00147 1.41750 D24 -2.83794 -0.00003 0.00069 0.00063 0.00132 -2.83663 D25 0.00019 0.00001 -0.00003 0.00037 0.00034 0.00053 D26 -3.13931 0.00001 -0.00014 0.00075 0.00062 -3.13869 D27 3.10296 -0.00001 0.00020 -0.00056 -0.00037 3.10259 D28 -0.03654 0.00000 0.00009 -0.00018 -0.00009 -0.03663 D29 0.84151 -0.00003 -0.00043 -0.00115 -0.00158 0.83992 D30 -1.28596 0.00001 -0.00083 -0.00168 -0.00250 -1.28847 D31 2.82789 -0.00001 -0.00057 -0.00148 -0.00204 2.82584 D32 -2.26158 -0.00001 -0.00066 -0.00023 -0.00088 -2.26247 D33 1.89413 0.00002 -0.00105 -0.00075 -0.00181 1.89233 D34 -0.27520 0.00000 -0.00079 -0.00056 -0.00135 -0.27655 D35 -0.01309 0.00000 0.00000 -0.00009 -0.00009 -0.01318 D36 3.13447 0.00000 -0.00022 0.00013 -0.00008 3.13439 D37 3.12641 -0.00001 0.00011 -0.00047 -0.00037 3.12604 D38 -0.00922 -0.00001 -0.00011 -0.00025 -0.00036 -0.00958 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007593 0.001800 NO RMS Displacement 0.001608 0.001200 NO Predicted change in Energy=-4.265524D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.143039 -0.378903 -0.342140 2 8 0 1.496981 1.153650 -0.572963 3 8 0 3.177241 -0.324950 0.694010 4 6 0 -2.957030 -0.915013 -0.180651 5 6 0 -1.695953 -1.476441 0.024440 6 6 0 -0.574871 -0.650747 0.215676 7 6 0 -0.734381 0.748247 0.177744 8 6 0 -2.003127 1.303871 -0.031493 9 6 0 -3.113801 0.475504 -0.202518 10 1 0 -3.822181 -1.561412 -0.322785 11 1 0 -1.583522 -2.558802 0.044202 12 1 0 -2.124237 2.386146 -0.063243 13 1 0 -4.099330 0.910497 -0.358205 14 6 0 0.475718 1.627925 0.313286 15 6 0 0.753173 -1.250674 0.494051 16 1 0 0.864667 1.658835 1.349288 17 1 0 0.305880 2.665235 -0.039676 18 1 0 0.945028 -1.254328 1.590277 19 1 0 0.806207 -2.314130 0.195090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.679104 0.000000 3 O 1.464954 2.571916 0.000000 4 C 5.130710 4.926610 6.224346 0.000000 5 C 4.009592 4.179605 5.051958 1.395556 0.000000 6 C 2.787847 2.858386 3.796484 2.429319 1.405407 7 C 3.133734 2.388909 4.088895 2.799116 2.428448 8 C 4.485412 3.544928 5.478652 2.419841 2.797789 9 C 5.327652 4.675086 6.404819 1.399498 2.423199 10 H 6.081327 5.977260 7.180154 1.089275 2.156068 11 H 4.334568 4.863404 5.298794 2.153862 1.088364 12 H 5.092438 3.859025 6.002428 3.406609 3.887248 13 H 6.374164 5.605706 7.455331 2.160755 3.408828 14 C 2.690149 1.432952 3.355130 4.300497 3.799564 15 C 1.841447 2.733595 2.602509 3.785960 2.503942 16 H 2.940670 2.085685 3.116536 4.854974 4.259338 17 H 3.568390 1.996998 4.210013 4.846095 4.600536 18 H 2.436356 3.283690 2.578723 4.298532 3.078305 19 H 2.412641 3.618366 3.134893 4.032451 2.644173 6 7 8 9 10 6 C 0.000000 7 C 1.408568 0.000000 8 C 2.433421 1.400791 0.000000 9 C 2.808824 2.425001 1.396080 0.000000 10 H 3.415299 3.888388 3.406414 2.159928 0.000000 11 H 2.165054 3.416936 3.886135 3.407292 2.478116 12 H 3.420679 2.161594 1.089493 2.156198 4.305066 13 H 3.897259 3.411224 2.157672 1.088450 2.487649 14 C 2.511098 1.502180 2.523600 3.805100 5.389656 15 C 1.483613 2.511682 3.794613 4.291665 4.658073 16 H 2.948137 2.181430 3.202623 4.431318 5.927255 17 H 3.440445 2.191862 2.680465 4.063947 5.914861 18 H 2.136336 2.970853 4.226835 4.762408 5.145910 19 H 2.162093 3.428099 4.586243 4.827692 4.717706 11 12 13 14 15 11 H 0.000000 12 H 4.975584 0.000000 13 H 4.304330 2.483050 0.000000 14 C 4.673496 2.734308 4.679388 0.000000 15 C 2.715458 4.670816 5.379942 2.897583 0.000000 16 H 5.048301 3.384932 5.302528 1.107039 3.034650 17 H 5.555847 2.446204 4.752519 1.108800 3.977345 18 H 3.238143 5.040592 5.824825 3.187215 1.112894 19 H 2.406956 5.544982 5.896494 3.957650 1.105952 16 17 18 19 16 H 0.000000 17 H 1.803969 0.000000 18 H 2.924218 4.292811 0.000000 19 H 4.137637 5.009941 1.757554 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 16 0 2.087315 -0.324731 -0.473068 2 8 0 1.418447 1.211749 -0.579074 3 8 0 3.158514 -0.326171 0.526242 4 6 0 -2.997911 -0.931558 -0.162536 5 6 0 -1.724773 -1.489979 -0.040619 6 6 0 -0.605394 -0.665121 0.163756 7 6 0 -0.779657 0.731340 0.223691 8 6 0 -2.060557 1.284149 0.097535 9 6 0 -3.168763 0.455429 -0.087238 10 1 0 -3.861458 -1.577646 -0.315429 11 1 0 -1.601274 -2.569887 -0.096149 12 1 0 -2.193171 2.364650 0.141420 13 1 0 -4.163512 0.887780 -0.178185 14 6 0 0.426097 1.614773 0.372853 15 6 0 0.737740 -1.265940 0.353793 16 1 0 0.852729 1.582588 1.393874 17 1 0 0.233359 2.670813 0.095240 18 1 0 0.969980 -1.338918 1.439736 19 1 0 0.789932 -2.306870 -0.016166 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255620 0.6885028 0.5672494 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0945178035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 0.000028 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677099586E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005841 -0.000008400 -0.000017592 2 8 -0.000080847 0.000038553 0.000079816 3 8 -0.000030115 0.000024256 -0.000004074 4 6 -0.000022136 -0.000005167 -0.000006001 5 6 0.000004509 -0.000015415 0.000001512 6 6 0.000048645 0.000016964 0.000031253 7 6 0.000000387 -0.000067775 -0.000014195 8 6 -0.000007138 0.000036889 -0.000015486 9 6 -0.000031209 -0.000003797 -0.000006671 10 1 0.000005204 0.000001257 0.000002416 11 1 0.000001442 -0.000003034 -0.000005652 12 1 -0.000005778 0.000007773 0.000004851 13 1 0.000003627 0.000000477 0.000004396 14 6 0.000094519 0.000014591 -0.000057563 15 6 -0.000020712 -0.000037049 -0.000030066 16 1 0.000005395 0.000006827 -0.000009716 17 1 0.000025523 -0.000011990 0.000012504 18 1 0.000001530 -0.000008176 0.000006973 19 1 0.000001313 0.000013216 0.000023294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094519 RMS 0.000028283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095549 RMS 0.000021060 Search for a local minimum. Step number 27 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 DE= -5.62D-07 DEPred=-4.27D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 6.97D-03 DXMaxT set to 5.77D-01 ITU= 0 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 -1 1 0 1 ITU= 0 -1 1 1 0 -1 0 Eigenvalues --- 0.00273 0.00816 0.01009 0.01566 0.02054 Eigenvalues --- 0.02061 0.02073 0.02078 0.02087 0.02140 Eigenvalues --- 0.02431 0.04959 0.05750 0.06026 0.08834 Eigenvalues --- 0.10323 0.11368 0.13768 0.15763 0.15990 Eigenvalues --- 0.16001 0.16019 0.16962 0.18549 0.20561 Eigenvalues --- 0.22007 0.22656 0.23837 0.24708 0.25861 Eigenvalues --- 0.28698 0.30742 0.32868 0.37091 0.37122 Eigenvalues --- 0.37222 0.37230 0.37328 0.37508 0.38423 Eigenvalues --- 0.39922 0.41892 0.43996 0.45004 0.45567 Eigenvalues --- 0.49824 0.52974 0.79657 0.85360 0.94384 Eigenvalues --- 5.91120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-6.81328976D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25857 -0.31091 0.04326 -0.01082 0.01990 Iteration 1 RMS(Cart)= 0.00047484 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17305 -0.00003 0.00003 0.00002 0.00005 3.17309 R2 2.76836 -0.00002 -0.00002 -0.00001 -0.00002 2.76834 R3 2.70789 -0.00010 -0.00018 -0.00022 -0.00041 2.70748 R4 3.77378 -0.00004 -0.00024 -0.00004 -0.00027 3.77351 R5 2.63722 0.00002 -0.00002 0.00006 0.00004 2.63726 R6 2.64467 0.00001 0.00000 0.00003 0.00003 2.64470 R7 2.05843 -0.00001 -0.00003 0.00000 -0.00003 2.05841 R8 2.65583 0.00002 0.00002 0.00004 0.00006 2.65590 R9 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R10 2.66181 0.00003 -0.00002 -0.00001 -0.00003 2.66178 R11 2.80362 0.00000 0.00005 -0.00008 -0.00002 2.80360 R12 2.64711 0.00005 0.00001 0.00007 0.00008 2.64720 R13 2.83871 0.00005 0.00009 0.00010 0.00018 2.83889 R14 2.63821 0.00002 -0.00002 0.00007 0.00005 2.63826 R15 2.05884 0.00001 0.00001 0.00001 0.00002 2.05886 R16 2.05687 0.00000 -0.00003 0.00001 -0.00002 2.05685 R17 2.09200 -0.00001 0.00000 -0.00001 -0.00001 2.09199 R18 2.09533 0.00001 0.00004 -0.00005 -0.00002 2.09531 R19 2.10306 0.00001 -0.00001 0.00003 0.00001 2.10308 R20 2.08995 -0.00002 -0.00002 -0.00005 -0.00007 2.08987 A1 1.91266 -0.00008 -0.00022 -0.00026 -0.00047 1.91219 A2 2.08437 -0.00001 0.00002 -0.00001 0.00000 2.08437 A3 2.65439 0.00000 0.00007 -0.00006 0.00001 2.65439 A4 2.09814 0.00000 0.00001 0.00000 0.00001 2.09814 A5 2.09226 0.00000 -0.00004 0.00001 -0.00003 2.09223 A6 2.09278 0.00000 0.00003 -0.00001 0.00003 2.09281 A7 2.09956 0.00001 0.00001 0.00002 0.00003 2.09959 A8 2.08989 -0.00001 -0.00004 0.00001 -0.00003 2.08986 A9 2.09370 -0.00001 0.00003 -0.00003 0.00000 2.09370 A10 2.08234 -0.00002 -0.00003 -0.00003 -0.00006 2.08228 A11 2.09671 -0.00004 -0.00012 -0.00002 -0.00015 2.09657 A12 2.10371 0.00006 0.00015 0.00006 0.00021 2.10392 A13 2.09502 0.00000 0.00003 0.00003 0.00006 2.09508 A14 2.08056 0.00004 0.00003 0.00001 0.00005 2.08060 A15 2.10694 -0.00004 -0.00007 -0.00003 -0.00010 2.10684 A16 2.09846 0.00000 -0.00001 -0.00001 -0.00002 2.09844 A17 2.09331 0.00000 0.00003 0.00000 0.00003 2.09334 A18 2.09141 0.00000 -0.00002 0.00001 -0.00001 2.09140 A19 2.09268 0.00000 0.00000 -0.00002 -0.00002 2.09265 A20 2.09525 0.00000 0.00004 0.00000 0.00004 2.09529 A21 2.09524 0.00000 -0.00003 0.00002 -0.00002 2.09522 A22 1.90128 -0.00003 -0.00004 -0.00008 -0.00012 1.90115 A23 1.91520 0.00000 0.00022 -0.00011 0.00011 1.91531 A24 1.96472 0.00001 -0.00001 0.00002 0.00001 1.96473 A25 1.97766 0.00000 -0.00002 0.00011 0.00009 1.97775 A26 1.90244 -0.00001 -0.00007 -0.00006 -0.00013 1.90231 A27 1.91821 0.00000 -0.00010 0.00002 -0.00008 1.91813 A28 1.96171 0.00001 -0.00005 0.00010 0.00005 1.96176 A29 1.82849 -0.00001 0.00001 -0.00008 -0.00007 1.82841 D1 -1.43487 0.00002 0.00066 0.00027 0.00093 -1.43394 D2 -1.36085 0.00001 0.00081 0.00061 0.00143 -1.35942 D3 -1.10292 0.00002 -0.00020 -0.00015 -0.00035 -1.10327 D4 1.05521 0.00001 -0.00010 -0.00025 -0.00035 1.05486 D5 0.00429 0.00000 0.00004 0.00003 0.00007 0.00436 D6 3.13709 0.00000 0.00002 0.00009 0.00011 3.13720 D7 -3.13584 0.00000 0.00004 0.00009 0.00013 -3.13571 D8 -0.00304 0.00000 0.00003 0.00014 0.00017 -0.00287 D9 0.01080 0.00000 -0.00003 0.00014 0.00011 0.01091 D10 -3.13677 0.00000 -0.00002 0.00014 0.00012 -3.13665 D11 -3.13226 0.00000 -0.00004 0.00009 0.00005 -3.13221 D12 0.00336 0.00000 -0.00003 0.00009 0.00006 0.00341 D13 -0.01681 0.00000 0.00003 -0.00026 -0.00023 -0.01704 D14 3.09356 0.00000 -0.00011 0.00013 0.00003 3.09359 D15 3.13360 0.00000 0.00005 -0.00032 -0.00027 3.13333 D16 -0.03922 0.00000 -0.00009 0.00008 -0.00001 -0.03923 D17 0.01440 0.00000 -0.00011 0.00032 0.00021 0.01461 D18 -3.08827 0.00000 0.00020 -0.00004 0.00016 -3.08811 D19 -3.09584 0.00001 0.00004 -0.00008 -0.00004 -3.09588 D20 0.08468 0.00000 0.00035 -0.00044 -0.00009 0.08459 D21 -1.69248 0.00000 0.00029 0.00003 0.00032 -1.69216 D22 0.33658 -0.00001 0.00021 -0.00001 0.00021 0.33678 D23 1.41750 0.00000 0.00015 0.00043 0.00058 1.41808 D24 -2.83663 -0.00001 0.00007 0.00040 0.00046 -2.83616 D25 0.00053 0.00000 0.00011 -0.00014 -0.00003 0.00049 D26 -3.13869 -0.00001 0.00018 -0.00037 -0.00018 -3.13888 D27 3.10259 0.00000 -0.00020 0.00022 0.00002 3.10261 D28 -0.03663 0.00000 -0.00013 0.00000 -0.00013 -0.03675 D29 0.83992 0.00000 -0.00035 0.00024 -0.00012 0.83981 D30 -1.28847 0.00001 -0.00060 0.00042 -0.00018 -1.28864 D31 2.82584 0.00002 -0.00048 0.00041 -0.00008 2.82577 D32 -2.26247 0.00000 -0.00004 -0.00013 -0.00017 -2.26264 D33 1.89233 0.00001 -0.00029 0.00005 -0.00023 1.89210 D34 -0.27655 0.00001 -0.00017 0.00004 -0.00013 -0.27668 D35 -0.01318 0.00000 -0.00004 -0.00009 -0.00013 -0.01331 D36 3.13439 0.00000 -0.00005 -0.00009 -0.00014 3.13425 D37 3.12604 0.00000 -0.00011 0.00013 0.00002 3.12606 D38 -0.00958 0.00000 -0.00012 0.00014 0.00001 -0.00956 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002164 0.001800 NO RMS Displacement 0.000475 0.001200 YES Predicted change in Energy=-7.513259D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.143219 -0.378884 -0.341706 2 8 0 1.496871 1.153483 -0.573133 3 8 0 3.176633 -0.323831 0.695155 4 6 0 -2.957047 -0.914993 -0.180540 5 6 0 -1.695939 -1.476456 0.024401 6 6 0 -0.574788 -0.650803 0.215663 7 6 0 -0.734280 0.748174 0.177620 8 6 0 -2.003058 1.303887 -0.031488 9 6 0 -3.113814 0.475545 -0.202320 10 1 0 -3.822199 -1.561393 -0.322560 11 1 0 -1.583538 -2.558827 0.043988 12 1 0 -2.124160 2.386177 -0.063150 13 1 0 -4.099347 0.910585 -0.357771 14 6 0 0.475881 1.627961 0.312973 15 6 0 0.753163 -1.251003 0.493824 16 1 0 0.864826 1.659131 1.348963 17 1 0 0.306093 2.665225 -0.040118 18 1 0 0.944885 -1.255142 1.590078 19 1 0 0.806099 -2.314325 0.194510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.679129 0.000000 3 O 1.464943 2.571500 0.000000 4 C 5.130897 4.926470 6.224014 0.000000 5 C 4.009717 4.179433 5.051774 1.395577 0.000000 6 C 2.787861 2.858220 3.796049 2.429389 1.405440 7 C 3.133681 2.388711 4.088065 2.799124 2.428424 8 C 4.485484 3.544785 5.477835 2.419864 2.797813 9 C 5.327840 4.674989 6.404233 1.399516 2.423238 10 H 6.081522 5.977110 7.179899 1.089261 2.156056 11 H 4.334701 4.863230 5.298911 2.153865 1.088368 12 H 5.092513 3.858949 6.001465 3.406641 3.887284 13 H 6.374372 5.605626 7.454685 2.160786 3.408870 14 C 2.689991 1.432737 3.354045 4.300600 3.799668 15 C 1.841456 2.733689 2.602574 3.785938 2.503854 16 H 2.940435 2.085574 3.115133 4.855121 4.259564 17 H 3.568275 1.996853 4.208929 4.846211 4.600632 18 H 2.436313 3.284151 2.578552 4.298356 3.078031 19 H 2.412747 3.618306 3.135625 4.032377 2.644080 6 7 8 9 10 6 C 0.000000 7 C 1.408552 0.000000 8 C 2.433485 1.400836 0.000000 9 C 2.808918 2.425050 1.396107 0.000000 10 H 3.415338 3.888383 3.406439 2.159950 0.000000 11 H 2.165088 3.416922 3.886163 3.407320 2.478071 12 H 3.420751 2.161665 1.089504 2.156223 4.305106 13 H 3.897342 3.411261 2.157678 1.088439 2.487716 14 C 2.511203 1.502277 2.523651 3.805194 5.389747 15 C 1.483600 2.511808 3.794756 4.291747 4.657978 16 H 2.948330 2.181519 3.202593 4.431358 5.927391 17 H 3.440554 2.192002 2.680577 4.064083 5.914970 18 H 2.136270 2.971179 4.227112 4.762458 5.145586 19 H 2.162084 3.428112 4.586273 4.827688 4.717564 11 12 13 14 15 11 H 0.000000 12 H 4.975623 0.000000 13 H 4.304362 2.483050 0.000000 14 C 4.673623 2.734332 4.679448 0.000000 15 C 2.715313 4.671005 5.380012 2.897935 0.000000 16 H 5.048625 3.384774 5.302478 1.107034 3.035228 17 H 5.555943 2.446330 4.752638 1.108791 3.977663 18 H 3.237733 5.040973 5.824841 3.187985 1.112901 19 H 2.406825 5.545046 5.896479 3.957866 1.105913 16 17 18 19 16 H 0.000000 17 H 1.803872 0.000000 18 H 2.925326 4.293585 0.000000 19 H 4.138183 5.010087 1.757481 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 16 0 2.087441 -0.324959 -0.472964 2 8 0 1.418395 1.211436 -0.579450 3 8 0 3.157954 -0.325499 0.527066 4 6 0 -2.998024 -0.931312 -0.162342 5 6 0 -1.724900 -1.489880 -0.040710 6 6 0 -0.605359 -0.665177 0.163626 7 6 0 -0.779474 0.731289 0.223524 8 6 0 -2.060362 1.284301 0.097636 9 6 0 -3.168735 0.455702 -0.086882 10 1 0 -3.861639 -1.577324 -0.315077 11 1 0 -1.601541 -2.569796 -0.096472 12 1 0 -2.192862 2.364821 0.141668 13 1 0 -4.163447 0.888181 -0.177487 14 6 0 0.426427 1.614726 0.372439 15 6 0 0.737638 -1.266387 0.353295 16 1 0 0.853136 1.582717 1.393428 17 1 0 0.233809 2.670759 0.094755 18 1 0 0.969836 -1.339922 1.439216 19 1 0 0.789591 -2.307150 -0.017053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255115 0.6885388 0.5672763 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0976192257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 0.000004 0.000027 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) = -0.789677926488E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008686 -0.000002329 -0.000012908 2 8 0.000010078 0.000006149 -0.000015618 3 8 -0.000007364 0.000001843 0.000009147 4 6 0.000005654 0.000004268 0.000004374 5 6 -0.000010536 0.000007265 0.000001524 6 6 0.000006919 0.000003735 -0.000009545 7 6 -0.000006362 -0.000008017 0.000004987 8 6 0.000000193 -0.000001813 -0.000000622 9 6 0.000006084 -0.000003186 -0.000003745 10 1 0.000000203 0.000001079 -0.000000932 11 1 0.000001513 0.000001025 -0.000000996 12 1 0.000000348 -0.000002751 0.000000530 13 1 0.000001032 -0.000001277 0.000001137 14 6 -0.000017541 0.000005966 0.000001026 15 6 -0.000000328 -0.000002831 -0.000008095 16 1 0.000001902 0.000001130 0.000001584 17 1 0.000008984 -0.000007141 0.000007551 18 1 0.000003806 -0.000006464 0.000012117 19 1 0.000004100 0.000003348 0.000008485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017541 RMS 0.000006339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029068 RMS 0.000007757 Search for a local minimum. Step number 28 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 DE= -8.27D-08 DEPred=-7.51D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.25D-03 DXMaxT set to 5.77D-01 ITU= 0 0 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 -1 1 0 ITU= 1 0 -1 1 1 0 -1 0 Eigenvalues --- 0.00264 0.00776 0.01009 0.01589 0.02058 Eigenvalues --- 0.02067 0.02073 0.02079 0.02091 0.02134 Eigenvalues --- 0.02472 0.04961 0.05764 0.06037 0.08731 Eigenvalues --- 0.10155 0.11528 0.13659 0.15636 0.15991 Eigenvalues --- 0.16000 0.16013 0.16383 0.17423 0.21707 Eigenvalues --- 0.22020 0.22683 0.23712 0.24667 0.26017 Eigenvalues --- 0.29650 0.30278 0.32965 0.36960 0.37164 Eigenvalues --- 0.37225 0.37230 0.37298 0.37535 0.38492 Eigenvalues --- 0.39918 0.41878 0.43994 0.45120 0.45543 Eigenvalues --- 0.49680 0.53996 0.82167 0.84210 0.93756 Eigenvalues --- 5.73449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97799 0.08890 -0.12115 0.04214 0.01212 Iteration 1 RMS(Cart)= 0.00009637 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17309 -0.00001 -0.00004 0.00000 -0.00004 3.17305 R2 2.76834 0.00000 0.00000 0.00001 0.00001 2.76835 R3 2.70748 0.00001 -0.00002 0.00002 0.00000 2.70748 R4 3.77351 0.00000 -0.00004 0.00000 -0.00004 3.77347 R5 2.63726 -0.00001 -0.00001 -0.00001 -0.00001 2.63725 R6 2.64470 -0.00001 0.00000 -0.00002 -0.00002 2.64469 R7 2.05841 0.00000 -0.00001 0.00000 0.00000 2.05840 R8 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R9 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R10 2.66178 0.00000 0.00000 -0.00002 -0.00001 2.66177 R11 2.80360 0.00001 0.00001 0.00000 0.00000 2.80360 R12 2.64720 -0.00001 -0.00001 0.00000 0.00000 2.64719 R13 2.83889 -0.00001 0.00000 -0.00001 -0.00001 2.83888 R14 2.63826 -0.00001 -0.00001 0.00000 -0.00001 2.63825 R15 2.05886 0.00000 0.00000 -0.00001 -0.00001 2.05886 R16 2.05685 0.00000 -0.00001 0.00000 -0.00001 2.05685 R17 2.09199 0.00000 -0.00001 0.00002 0.00001 2.09200 R18 2.09531 -0.00001 0.00000 -0.00002 -0.00002 2.09529 R19 2.10308 0.00001 0.00000 0.00004 0.00003 2.10311 R20 2.08987 -0.00001 -0.00001 -0.00001 -0.00003 2.08985 A1 1.91219 -0.00001 -0.00002 -0.00004 -0.00006 1.91212 A2 2.08437 -0.00002 0.00002 -0.00009 -0.00008 2.08429 A3 2.65439 -0.00002 0.00002 -0.00011 -0.00009 2.65431 A4 2.09814 0.00000 0.00001 0.00000 0.00001 2.09815 A5 2.09223 0.00000 -0.00001 0.00001 0.00000 2.09223 A6 2.09281 0.00000 0.00001 -0.00001 -0.00001 2.09280 A7 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A8 2.08986 0.00000 0.00000 0.00001 0.00000 2.08986 A9 2.09370 0.00000 0.00001 -0.00002 -0.00001 2.09369 A10 2.08228 -0.00001 -0.00001 -0.00002 -0.00003 2.08225 A11 2.09657 0.00001 0.00000 0.00001 0.00001 2.09658 A12 2.10392 0.00000 0.00001 0.00001 0.00002 2.10393 A13 2.09508 0.00001 0.00001 0.00001 0.00003 2.09511 A14 2.08060 -0.00001 -0.00001 -0.00002 -0.00003 2.08058 A15 2.10684 0.00001 -0.00001 0.00000 0.00000 2.10684 A16 2.09844 0.00000 -0.00001 0.00000 -0.00001 2.09843 A17 2.09334 0.00000 0.00001 0.00000 0.00001 2.09335 A18 2.09140 0.00000 0.00000 0.00001 0.00000 2.09140 A19 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A20 2.09529 0.00000 0.00001 -0.00001 0.00000 2.09529 A21 2.09522 0.00000 -0.00001 0.00002 0.00000 2.09523 A22 1.90115 -0.00002 -0.00002 -0.00001 -0.00003 1.90113 A23 1.91531 0.00001 0.00002 -0.00002 0.00000 1.91530 A24 1.96473 -0.00001 0.00001 0.00001 0.00002 1.96475 A25 1.97775 0.00002 0.00003 0.00003 0.00006 1.97781 A26 1.90231 0.00000 -0.00002 -0.00001 -0.00003 1.90228 A27 1.91813 0.00000 0.00002 0.00000 0.00002 1.91815 A28 1.96176 0.00001 0.00002 0.00003 0.00005 1.96181 A29 1.82841 -0.00001 -0.00002 -0.00005 -0.00007 1.82834 D1 -1.43394 0.00003 0.00006 0.00029 0.00034 -1.43360 D2 -1.35942 0.00000 0.00010 0.00050 0.00060 -1.35882 D3 -1.10327 0.00003 -0.00002 -0.00017 -0.00019 -1.10346 D4 1.05486 0.00002 -0.00001 -0.00018 -0.00019 1.05468 D5 0.00436 0.00000 0.00001 -0.00001 0.00001 0.00437 D6 3.13720 0.00000 0.00002 0.00003 0.00005 3.13725 D7 -3.13571 0.00000 0.00000 -0.00003 -0.00003 -3.13574 D8 -0.00287 0.00000 0.00001 0.00001 0.00002 -0.00285 D9 0.01091 0.00000 -0.00002 -0.00004 -0.00005 0.01085 D10 -3.13665 0.00000 -0.00002 0.00003 0.00001 -3.13664 D11 -3.13221 0.00000 0.00000 -0.00001 -0.00002 -3.13223 D12 0.00341 0.00000 -0.00001 0.00006 0.00005 0.00346 D13 -0.01704 0.00000 0.00002 0.00005 0.00006 -0.01698 D14 3.09359 0.00000 0.00002 -0.00005 -0.00003 3.09356 D15 3.13333 0.00000 0.00001 0.00001 0.00002 3.13335 D16 -0.03923 0.00000 0.00001 -0.00009 -0.00007 -0.03931 D17 0.01461 0.00000 -0.00005 -0.00004 -0.00009 0.01452 D18 -3.08811 0.00000 0.00005 -0.00002 0.00003 -3.08807 D19 -3.09588 0.00001 -0.00005 0.00005 0.00000 -3.09588 D20 0.08459 0.00001 0.00005 0.00008 0.00013 0.08471 D21 -1.69216 0.00000 -0.00012 0.00015 0.00003 -1.69213 D22 0.33678 0.00000 -0.00012 0.00010 -0.00002 0.33676 D23 1.41808 0.00000 -0.00012 0.00005 -0.00007 1.41801 D24 -2.83616 0.00000 -0.00012 0.00000 -0.00012 -2.83628 D25 0.00049 0.00000 0.00004 0.00000 0.00005 0.00054 D26 -3.13888 0.00000 0.00006 -0.00002 0.00004 -3.13884 D27 3.10261 0.00000 -0.00006 -0.00002 -0.00008 3.10253 D28 -0.03675 0.00000 -0.00004 -0.00005 -0.00009 -0.03684 D29 0.83981 0.00001 0.00002 -0.00002 0.00000 0.83981 D30 -1.28864 0.00001 0.00000 0.00001 0.00001 -1.28863 D31 2.82577 0.00000 0.00000 -0.00001 -0.00001 2.82576 D32 -2.26264 0.00001 0.00012 0.00001 0.00012 -2.26252 D33 1.89210 0.00001 0.00010 0.00003 0.00014 1.89223 D34 -0.27668 0.00000 0.00010 0.00001 0.00012 -0.27656 D35 -0.01331 0.00000 -0.00001 0.00004 0.00003 -0.01328 D36 3.13425 0.00000 -0.00001 -0.00003 -0.00004 3.13421 D37 3.12606 0.00000 -0.00003 0.00006 0.00004 3.12610 D38 -0.00956 0.00000 -0.00002 0.00000 -0.00003 -0.00959 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000434 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-7.504766D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6791 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4649 -DE/DX = 0.0 ! ! R3 R(2,14) 1.4327 -DE/DX = 0.0 ! ! R4 R(2,17) 1.9969 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3956 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3995 -DE/DX = 0.0 ! ! R7 R(4,10) 1.0893 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4054 -DE/DX = 0.0 ! ! R9 R(5,11) 1.0884 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4086 -DE/DX = 0.0 ! ! R11 R(6,15) 1.4836 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4008 -DE/DX = 0.0 ! ! R13 R(7,14) 1.5023 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3961 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0895 -DE/DX = 0.0 ! ! R16 R(9,13) 1.0884 -DE/DX = 0.0 ! ! R17 R(14,16) 1.107 -DE/DX = 0.0 ! ! R18 R(14,17) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,18) 1.1129 -DE/DX = 0.0 ! ! R20 R(15,19) 1.1059 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.5602 -DE/DX = 0.0 ! ! A2 A(1,2,14) 119.4254 -DE/DX = 0.0 ! ! A3 A(1,2,17) 152.0855 -DE/DX = 0.0 ! ! A4 A(5,4,9) 120.2148 -DE/DX = 0.0 ! ! A5 A(5,4,10) 119.8761 -DE/DX = 0.0 ! ! A6 A(9,4,10) 119.9091 -DE/DX = 0.0 ! ! A7 A(4,5,6) 120.2978 -DE/DX = 0.0 ! ! A8 A(4,5,11) 119.7401 -DE/DX = 0.0 ! ! A9 A(6,5,11) 119.9602 -DE/DX = 0.0 ! ! A10 A(5,6,7) 119.306 -DE/DX = 0.0 ! ! A11 A(5,6,15) 120.1245 -DE/DX = 0.0 ! ! A12 A(7,6,15) 120.5455 -DE/DX = 0.0 ! ! A13 A(6,7,8) 120.0392 -DE/DX = 0.0 ! ! A14 A(6,7,14) 119.2098 -DE/DX = 0.0 ! ! A15 A(8,7,14) 120.713 -DE/DX = 0.0 ! ! A16 A(7,8,9) 120.2319 -DE/DX = 0.0 ! ! A17 A(7,8,12) 119.9396 -DE/DX = 0.0 ! ! A18 A(9,8,12) 119.8284 -DE/DX = 0.0 ! ! A19 A(4,9,8) 119.9003 -DE/DX = 0.0 ! ! A20 A(4,9,13) 120.0513 -DE/DX = 0.0 ! ! A21 A(8,9,13) 120.0475 -DE/DX = 0.0 ! ! A22 A(2,14,7) 108.928 -DE/DX = 0.0 ! ! A23 A(2,14,16) 109.7389 -DE/DX = 0.0 ! ! A24 A(7,14,16) 112.571 -DE/DX = 0.0 ! ! A25 A(7,14,17) 113.3167 -DE/DX = 0.0 ! ! A26 A(16,14,17) 108.9941 -DE/DX = 0.0 ! ! A27 A(6,15,18) 109.9006 -DE/DX = 0.0 ! ! A28 A(6,15,19) 112.4005 -DE/DX = 0.0 ! ! A29 A(18,15,19) 104.7604 -DE/DX = 0.0 ! ! D1 D(3,1,2,14) -82.1588 -DE/DX = 0.0 ! ! D2 D(3,1,2,17) -77.8891 -DE/DX = 0.0 ! ! D3 D(1,2,14,7) -63.2127 -DE/DX = 0.0 ! ! D4 D(1,2,14,16) 60.4393 -DE/DX = 0.0 ! ! D5 D(9,4,5,6) 0.2497 -DE/DX = 0.0 ! ! D6 D(9,4,5,11) 179.7481 -DE/DX = 0.0 ! ! D7 D(10,4,5,6) -179.6628 -DE/DX = 0.0 ! ! D8 D(10,4,5,11) -0.1644 -DE/DX = 0.0 ! ! D9 D(5,4,9,8) 0.625 -DE/DX = 0.0 ! ! D10 D(5,4,9,13) -179.7169 -DE/DX = 0.0 ! ! D11 D(10,4,9,8) -179.4625 -DE/DX = 0.0 ! ! D12 D(10,4,9,13) 0.1956 -DE/DX = 0.0 ! ! D13 D(4,5,6,7) -0.9762 -DE/DX = 0.0 ! ! D14 D(4,5,6,15) 177.2494 -DE/DX = 0.0 ! ! D15 D(11,5,6,7) 179.5264 -DE/DX = 0.0 ! ! D16 D(11,5,6,15) -2.2479 -DE/DX = 0.0 ! ! D17 D(5,6,7,8) 0.8369 -DE/DX = 0.0 ! ! D18 D(5,6,7,14) -176.9355 -DE/DX = 0.0 ! ! D19 D(15,6,7,8) -177.3811 -DE/DX = 0.0 ! ! D20 D(15,6,7,14) 4.8464 -DE/DX = 0.0 ! ! D21 D(5,6,15,18) -96.9534 -DE/DX = 0.0 ! ! D22 D(5,6,15,19) 19.2964 -DE/DX = 0.0 ! ! D23 D(7,6,15,18) 81.2501 -DE/DX = 0.0 ! ! D24 D(7,6,15,19) -162.5002 -DE/DX = 0.0 ! ! D25 D(6,7,8,9) 0.0283 -DE/DX = 0.0 ! ! D26 D(6,7,8,12) -179.8444 -DE/DX = 0.0 ! ! D27 D(14,7,8,9) 177.7667 -DE/DX = 0.0 ! ! D28 D(14,7,8,12) -2.1059 -DE/DX = 0.0 ! ! D29 D(6,7,14,2) 48.1174 -DE/DX = 0.0 ! ! D30 D(6,7,14,16) -73.8339 -DE/DX = 0.0 ! ! D31 D(6,7,14,17) 161.9046 -DE/DX = 0.0 ! ! D32 D(8,7,14,2) -129.6396 -DE/DX = 0.0 ! ! D33 D(8,7,14,16) 108.4091 -DE/DX = 0.0 ! ! D34 D(8,7,14,17) -15.8525 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) -0.7626 -DE/DX = 0.0 ! ! D36 D(7,8,9,13) 179.5793 -DE/DX = 0.0 ! ! D37 D(12,8,9,4) 179.1101 -DE/DX = 0.0 ! ! D38 D(12,8,9,13) -0.548 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.143219 -0.378884 -0.341706 2 8 0 1.496871 1.153483 -0.573133 3 8 0 3.176633 -0.323831 0.695155 4 6 0 -2.957047 -0.914993 -0.180540 5 6 0 -1.695939 -1.476456 0.024401 6 6 0 -0.574788 -0.650803 0.215663 7 6 0 -0.734280 0.748174 0.177620 8 6 0 -2.003058 1.303887 -0.031488 9 6 0 -3.113814 0.475545 -0.202320 10 1 0 -3.822199 -1.561393 -0.322560 11 1 0 -1.583538 -2.558827 0.043988 12 1 0 -2.124160 2.386177 -0.063150 13 1 0 -4.099347 0.910585 -0.357771 14 6 0 0.475881 1.627961 0.312973 15 6 0 0.753163 -1.251003 0.493824 16 1 0 0.864826 1.659131 1.348963 17 1 0 0.306093 2.665225 -0.040118 18 1 0 0.944885 -1.255142 1.590078 19 1 0 0.806099 -2.314325 0.194510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.679129 0.000000 3 O 1.464943 2.571500 0.000000 4 C 5.130897 4.926470 6.224014 0.000000 5 C 4.009717 4.179433 5.051774 1.395577 0.000000 6 C 2.787861 2.858220 3.796049 2.429389 1.405440 7 C 3.133681 2.388711 4.088065 2.799124 2.428424 8 C 4.485484 3.544785 5.477835 2.419864 2.797813 9 C 5.327840 4.674989 6.404233 1.399516 2.423238 10 H 6.081522 5.977110 7.179899 1.089261 2.156056 11 H 4.334701 4.863230 5.298911 2.153865 1.088368 12 H 5.092513 3.858949 6.001465 3.406641 3.887284 13 H 6.374372 5.605626 7.454685 2.160786 3.408870 14 C 2.689991 1.432737 3.354045 4.300600 3.799668 15 C 1.841456 2.733689 2.602574 3.785938 2.503854 16 H 2.940435 2.085574 3.115133 4.855121 4.259564 17 H 3.568275 1.996853 4.208929 4.846211 4.600632 18 H 2.436313 3.284151 2.578552 4.298356 3.078031 19 H 2.412747 3.618306 3.135625 4.032377 2.644080 6 7 8 9 10 6 C 0.000000 7 C 1.408552 0.000000 8 C 2.433485 1.400836 0.000000 9 C 2.808918 2.425050 1.396107 0.000000 10 H 3.415338 3.888383 3.406439 2.159950 0.000000 11 H 2.165088 3.416922 3.886163 3.407320 2.478071 12 H 3.420751 2.161665 1.089504 2.156223 4.305106 13 H 3.897342 3.411261 2.157678 1.088439 2.487716 14 C 2.511203 1.502277 2.523651 3.805194 5.389747 15 C 1.483600 2.511808 3.794756 4.291747 4.657978 16 H 2.948330 2.181519 3.202593 4.431358 5.927391 17 H 3.440554 2.192002 2.680577 4.064083 5.914970 18 H 2.136270 2.971179 4.227112 4.762458 5.145586 19 H 2.162084 3.428112 4.586273 4.827688 4.717564 11 12 13 14 15 11 H 0.000000 12 H 4.975623 0.000000 13 H 4.304362 2.483050 0.000000 14 C 4.673623 2.734332 4.679448 0.000000 15 C 2.715313 4.671005 5.380012 2.897935 0.000000 16 H 5.048625 3.384774 5.302478 1.107034 3.035228 17 H 5.555943 2.446330 4.752638 1.108791 3.977663 18 H 3.237733 5.040973 5.824841 3.187985 1.112901 19 H 2.406825 5.545046 5.896479 3.957866 1.105913 16 17 18 19 16 H 0.000000 17 H 1.803872 0.000000 18 H 2.925326 4.293585 0.000000 19 H 4.138183 5.010087 1.757481 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 16 0 2.087441 -0.324959 -0.472964 2 8 0 1.418395 1.211436 -0.579450 3 8 0 3.157954 -0.325499 0.527066 4 6 0 -2.998024 -0.931312 -0.162342 5 6 0 -1.724900 -1.489880 -0.040710 6 6 0 -0.605359 -0.665177 0.163626 7 6 0 -0.779474 0.731289 0.223524 8 6 0 -2.060362 1.284301 0.097636 9 6 0 -3.168735 0.455702 -0.086882 10 1 0 -3.861639 -1.577324 -0.315077 11 1 0 -1.601541 -2.569796 -0.096472 12 1 0 -2.192862 2.364821 0.141668 13 1 0 -4.163447 0.888181 -0.177487 14 6 0 0.426427 1.614726 0.372439 15 6 0 0.737638 -1.266387 0.353295 16 1 0 0.853136 1.582717 1.393428 17 1 0 0.233809 2.670759 0.094755 18 1 0 0.969836 -1.339922 1.439216 19 1 0 0.789591 -2.307150 -0.017053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255115 0.6885388 0.5672763 ********************************************************************** 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 -- -1.16075 -1.11126 -1.07101 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87001 -0.80694 -0.78787 -0.71638 Alpha occ. eigenvalues -- -0.65333 -0.62093 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54424 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46835 -0.45468 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39930 -0.36565 -0.35815 -0.32691 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01078 0.03006 0.04476 Alpha virt. eigenvalues -- 0.08389 0.11190 0.12387 0.13384 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19570 0.19952 0.20469 0.20770 Alpha virt. eigenvalues -- 0.20974 0.21367 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22962 0.23364 0.26551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.779655 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.558829 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.703542 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111160 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207571 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.904286 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 4.100480 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.125092 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.166734 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854125 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846408 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851096 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020696 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.611940 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861613 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.845416 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790859 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.811359 Mulliken charges: 1 1 S 1.220345 2 O -0.558829 3 O -0.703542 4 C -0.111160 5 C -0.207571 6 C 0.095714 7 C -0.100480 8 C -0.125092 9 C -0.166734 10 H 0.145875 11 H 0.153592 12 H 0.148904 13 H 0.150860 14 C -0.020696 15 C -0.611940 16 H 0.138387 17 H 0.154584 18 H 0.209141 19 H 0.188641 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.220345 2 O -0.558829 3 O -0.703542 4 C 0.034716 5 C -0.053980 6 C 0.095714 7 C -0.100480 8 C 0.023812 9 C -0.015874 14 C 0.272275 15 C -0.214158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9716 Y= -0.9215 Z= -0.8323 Tot= 4.1612 N-N= 3.410976192257D+02 E-N=-6.104127501893D+02 KE=-3.436847228886D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C8H8O2S1|JB2813|11-Jun-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|S,2.1432192805,-0.378884018,-0.3417060405|O,1.49687 10985,1.1534828264,-0.5731334313|O,3.176633443,-0.32383064,0.695155183 2|C,-2.9570471747,-0.9149927743,-0.1805397182|C,-1.6959388093,-1.47645 60918,0.024400832|C,-0.5747884556,-0.6508027066,0.2156633701|C,-0.7342 798093,0.74817362,0.1776201997|C,-2.0030579276,1.3038873738,-0.0314884 248|C,-3.1138143077,0.4755448747,-0.2023199376|H,-3.8221987364,-1.5613 932555,-0.3225596313|H,-1.583537902,-2.5588274239,0.043987686|H,-2.124 1601628,2.3861772485,-0.0631497681|H,-4.0993470558,0.9105854774,-0.357 7705082|C,0.4758806042,1.6279611282,0.3129731791|C,0.7531626839,-1.251 0032544,0.4938236235|H,0.8648255833,1.6591305938,1.3489632444|H,0.3060 93037,2.6652247515,-0.0401180033|H,0.9448851134,-1.2551424511,1.590077 8151|H,0.8060994974,-2.3143252787,0.1945103303||Version=EM64W-G09RevD. 01|State=1-A|HF=-0.0789678|RMSD=4.315e-009|RMSF=6.339e-006|Dipole=-1.5 538336,-0.3684119,-0.3606656|PG=C01 [X(C8H8O2S1)]||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 11 16:37:25 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,2.1432192805,-0.378884018,-0.3417060405 O,0,1.4968710985,1.1534828264,-0.5731334313 O,0,3.176633443,-0.32383064,0.6951551832 C,0,-2.9570471747,-0.9149927743,-0.1805397182 C,0,-1.6959388093,-1.4764560918,0.024400832 C,0,-0.5747884556,-0.6508027066,0.2156633701 C,0,-0.7342798093,0.74817362,0.1776201997 C,0,-2.0030579276,1.3038873738,-0.0314884248 C,0,-3.1138143077,0.4755448747,-0.2023199376 H,0,-3.8221987364,-1.5613932555,-0.3225596313 H,0,-1.583537902,-2.5588274239,0.043987686 H,0,-2.1241601628,2.3861772485,-0.0631497681 H,0,-4.0993470558,0.9105854774,-0.3577705082 C,0,0.4758806042,1.6279611282,0.3129731791 C,0,0.7531626839,-1.2510032544,0.4938236235 H,0,0.8648255833,1.6591305938,1.3489632444 H,0,0.306093037,2.6652247515,-0.0401180033 H,0,0.9448851134,-1.2551424511,1.5900778151 H,0,0.8060994974,-2.3143252787,0.1945103303 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6791 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4649 calculate D2E/DX2 analytically ! ! R3 R(2,14) 1.4327 calculate D2E/DX2 analytically ! ! R4 R(2,17) 1.9969 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3956 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.3995 calculate D2E/DX2 analytically ! ! R7 R(4,10) 1.0893 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4054 calculate D2E/DX2 analytically ! ! R9 R(5,11) 1.0884 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4086 calculate D2E/DX2 analytically ! ! R11 R(6,15) 1.4836 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4008 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.5023 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3961 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0895 calculate D2E/DX2 analytically ! ! R16 R(9,13) 1.0884 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.107 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.1088 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.1129 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.1059 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.5602 calculate D2E/DX2 analytically ! ! A2 A(1,2,14) 119.4254 calculate D2E/DX2 analytically ! ! A3 A(1,2,17) 152.0855 calculate D2E/DX2 analytically ! ! A4 A(5,4,9) 120.2148 calculate D2E/DX2 analytically ! ! A5 A(5,4,10) 119.8761 calculate D2E/DX2 analytically ! ! A6 A(9,4,10) 119.9091 calculate D2E/DX2 analytically ! ! A7 A(4,5,6) 120.2978 calculate D2E/DX2 analytically ! ! A8 A(4,5,11) 119.7401 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 119.9602 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 119.306 calculate D2E/DX2 analytically ! ! A11 A(5,6,15) 120.1245 calculate D2E/DX2 analytically ! ! A12 A(7,6,15) 120.5455 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 120.0392 calculate D2E/DX2 analytically ! ! A14 A(6,7,14) 119.2098 calculate D2E/DX2 analytically ! ! A15 A(8,7,14) 120.713 calculate D2E/DX2 analytically ! ! A16 A(7,8,9) 120.2319 calculate D2E/DX2 analytically ! ! A17 A(7,8,12) 119.9396 calculate D2E/DX2 analytically ! ! A18 A(9,8,12) 119.8284 calculate D2E/DX2 analytically ! ! A19 A(4,9,8) 119.9003 calculate D2E/DX2 analytically ! ! A20 A(4,9,13) 120.0513 calculate D2E/DX2 analytically ! ! A21 A(8,9,13) 120.0475 calculate D2E/DX2 analytically ! ! A22 A(2,14,7) 108.928 calculate D2E/DX2 analytically ! ! A23 A(2,14,16) 109.7389 calculate D2E/DX2 analytically ! ! A24 A(7,14,16) 112.571 calculate D2E/DX2 analytically ! ! A25 A(7,14,17) 113.3167 calculate D2E/DX2 analytically ! ! A26 A(16,14,17) 108.9941 calculate D2E/DX2 analytically ! ! A27 A(6,15,18) 109.9006 calculate D2E/DX2 analytically ! ! A28 A(6,15,19) 112.4005 calculate D2E/DX2 analytically ! ! A29 A(18,15,19) 104.7604 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,14) -82.1588 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,17) -77.8891 calculate D2E/DX2 analytically ! ! D3 D(1,2,14,7) -63.2127 calculate D2E/DX2 analytically ! ! D4 D(1,2,14,16) 60.4393 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,6) 0.2497 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,11) 179.7481 calculate D2E/DX2 analytically ! ! D7 D(10,4,5,6) -179.6628 calculate D2E/DX2 analytically ! ! D8 D(10,4,5,11) -0.1644 calculate D2E/DX2 analytically ! ! D9 D(5,4,9,8) 0.625 calculate D2E/DX2 analytically ! ! D10 D(5,4,9,13) -179.7169 calculate D2E/DX2 analytically ! ! D11 D(10,4,9,8) -179.4625 calculate D2E/DX2 analytically ! ! D12 D(10,4,9,13) 0.1956 calculate D2E/DX2 analytically ! ! D13 D(4,5,6,7) -0.9762 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,15) 177.2494 calculate D2E/DX2 analytically ! ! D15 D(11,5,6,7) 179.5264 calculate D2E/DX2 analytically ! ! D16 D(11,5,6,15) -2.2479 calculate D2E/DX2 analytically ! ! D17 D(5,6,7,8) 0.8369 calculate D2E/DX2 analytically ! ! D18 D(5,6,7,14) -176.9355 calculate D2E/DX2 analytically ! ! D19 D(15,6,7,8) -177.3811 calculate D2E/DX2 analytically ! ! D20 D(15,6,7,14) 4.8464 calculate D2E/DX2 analytically ! ! D21 D(5,6,15,18) -96.9534 calculate D2E/DX2 analytically ! ! D22 D(5,6,15,19) 19.2964 calculate D2E/DX2 analytically ! ! D23 D(7,6,15,18) 81.2501 calculate D2E/DX2 analytically ! ! D24 D(7,6,15,19) -162.5002 calculate D2E/DX2 analytically ! ! D25 D(6,7,8,9) 0.0283 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,12) -179.8444 calculate D2E/DX2 analytically ! ! D27 D(14,7,8,9) 177.7667 calculate D2E/DX2 analytically ! ! D28 D(14,7,8,12) -2.1059 calculate D2E/DX2 analytically ! ! D29 D(6,7,14,2) 48.1174 calculate D2E/DX2 analytically ! ! D30 D(6,7,14,16) -73.8339 calculate D2E/DX2 analytically ! ! D31 D(6,7,14,17) 161.9046 calculate D2E/DX2 analytically ! ! D32 D(8,7,14,2) -129.6396 calculate D2E/DX2 analytically ! ! D33 D(8,7,14,16) 108.4091 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,17) -15.8525 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,4) -0.7626 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,13) 179.5793 calculate D2E/DX2 analytically ! ! D37 D(12,8,9,4) 179.1101 calculate D2E/DX2 analytically ! ! D38 D(12,8,9,13) -0.548 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 16 0 2.143219 -0.378884 -0.341706 2 8 0 1.496871 1.153483 -0.573133 3 8 0 3.176633 -0.323831 0.695155 4 6 0 -2.957047 -0.914993 -0.180540 5 6 0 -1.695939 -1.476456 0.024401 6 6 0 -0.574788 -0.650803 0.215663 7 6 0 -0.734280 0.748174 0.177620 8 6 0 -2.003058 1.303887 -0.031488 9 6 0 -3.113814 0.475545 -0.202320 10 1 0 -3.822199 -1.561393 -0.322560 11 1 0 -1.583538 -2.558827 0.043988 12 1 0 -2.124160 2.386177 -0.063150 13 1 0 -4.099347 0.910585 -0.357771 14 6 0 0.475881 1.627961 0.312973 15 6 0 0.753163 -1.251003 0.493824 16 1 0 0.864826 1.659131 1.348963 17 1 0 0.306093 2.665225 -0.040118 18 1 0 0.944885 -1.255142 1.590078 19 1 0 0.806099 -2.314325 0.194510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.679129 0.000000 3 O 1.464943 2.571500 0.000000 4 C 5.130897 4.926470 6.224014 0.000000 5 C 4.009717 4.179433 5.051774 1.395577 0.000000 6 C 2.787861 2.858220 3.796049 2.429389 1.405440 7 C 3.133681 2.388711 4.088065 2.799124 2.428424 8 C 4.485484 3.544785 5.477835 2.419864 2.797813 9 C 5.327840 4.674989 6.404233 1.399516 2.423238 10 H 6.081522 5.977110 7.179899 1.089261 2.156056 11 H 4.334701 4.863230 5.298911 2.153865 1.088368 12 H 5.092513 3.858949 6.001465 3.406641 3.887284 13 H 6.374372 5.605626 7.454685 2.160786 3.408870 14 C 2.689991 1.432737 3.354045 4.300600 3.799668 15 C 1.841456 2.733689 2.602574 3.785938 2.503854 16 H 2.940435 2.085574 3.115133 4.855121 4.259564 17 H 3.568275 1.996853 4.208929 4.846211 4.600632 18 H 2.436313 3.284151 2.578552 4.298356 3.078031 19 H 2.412747 3.618306 3.135625 4.032377 2.644080 6 7 8 9 10 6 C 0.000000 7 C 1.408552 0.000000 8 C 2.433485 1.400836 0.000000 9 C 2.808918 2.425050 1.396107 0.000000 10 H 3.415338 3.888383 3.406439 2.159950 0.000000 11 H 2.165088 3.416922 3.886163 3.407320 2.478071 12 H 3.420751 2.161665 1.089504 2.156223 4.305106 13 H 3.897342 3.411261 2.157678 1.088439 2.487716 14 C 2.511203 1.502277 2.523651 3.805194 5.389747 15 C 1.483600 2.511808 3.794756 4.291747 4.657978 16 H 2.948330 2.181519 3.202593 4.431358 5.927391 17 H 3.440554 2.192002 2.680577 4.064083 5.914970 18 H 2.136270 2.971179 4.227112 4.762458 5.145586 19 H 2.162084 3.428112 4.586273 4.827688 4.717564 11 12 13 14 15 11 H 0.000000 12 H 4.975623 0.000000 13 H 4.304362 2.483050 0.000000 14 C 4.673623 2.734332 4.679448 0.000000 15 C 2.715313 4.671005 5.380012 2.897935 0.000000 16 H 5.048625 3.384774 5.302478 1.107034 3.035228 17 H 5.555943 2.446330 4.752638 1.108791 3.977663 18 H 3.237733 5.040973 5.824841 3.187985 1.112901 19 H 2.406825 5.545046 5.896479 3.957866 1.105913 16 17 18 19 16 H 0.000000 17 H 1.803872 0.000000 18 H 2.925326 4.293585 0.000000 19 H 4.138183 5.010087 1.757481 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 16 0 2.087441 -0.324959 -0.472964 2 8 0 1.418395 1.211436 -0.579450 3 8 0 3.157954 -0.325499 0.527066 4 6 0 -2.998024 -0.931312 -0.162342 5 6 0 -1.724900 -1.489880 -0.040710 6 6 0 -0.605359 -0.665177 0.163626 7 6 0 -0.779474 0.731289 0.223524 8 6 0 -2.060362 1.284301 0.097636 9 6 0 -3.168735 0.455702 -0.086882 10 1 0 -3.861639 -1.577324 -0.315077 11 1 0 -1.601541 -2.569796 -0.096472 12 1 0 -2.192862 2.364821 0.141668 13 1 0 -4.163447 0.888181 -0.177487 14 6 0 0.426427 1.614726 0.372439 15 6 0 0.737638 -1.266387 0.353295 16 1 0 0.853136 1.582717 1.393428 17 1 0 0.233809 2.670759 0.094755 18 1 0 0.969836 -1.339922 1.439216 19 1 0 0.789591 -2.307150 -0.017053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255115 0.6885388 0.5672763 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0976192257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\exo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677926477E-01 A.U. after 2 cycles NFock= 1 Conv=0.58D-09 -V/T= 0.9977 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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.17D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.90D-05 Max=8.56D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16075 -1.11126 -1.07101 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87001 -0.80694 -0.78787 -0.71638 Alpha occ. eigenvalues -- -0.65333 -0.62093 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54424 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46835 -0.45468 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39930 -0.36565 -0.35815 -0.32691 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01078 0.03006 0.04476 Alpha virt. eigenvalues -- 0.08389 0.11190 0.12387 0.13384 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19570 0.19952 0.20469 0.20770 Alpha virt. eigenvalues -- 0.20974 0.21367 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22962 0.23364 0.26551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.779655 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.558829 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.703542 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111160 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207571 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.904286 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 4.100480 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.125092 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.166734 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854125 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846408 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851096 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020696 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.611940 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861613 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.845416 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790859 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.811359 Mulliken charges: 1 1 S 1.220345 2 O -0.558829 3 O -0.703542 4 C -0.111160 5 C -0.207571 6 C 0.095714 7 C -0.100480 8 C -0.125092 9 C -0.166734 10 H 0.145875 11 H 0.153592 12 H 0.148904 13 H 0.150860 14 C -0.020696 15 C -0.611940 16 H 0.138387 17 H 0.154584 18 H 0.209141 19 H 0.188641 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.220345 2 O -0.558829 3 O -0.703542 4 C 0.034716 5 C -0.053980 6 C 0.095714 7 C -0.100480 8 C 0.023812 9 C -0.015874 14 C 0.272275 15 C -0.214158 APT charges: 1 1 S 1.587733 2 O -0.760391 3 O -0.817176 4 C -0.104361 5 C -0.271620 6 C 0.210370 7 C -0.146064 8 C -0.105640 9 C -0.263760 10 H 0.181976 11 H 0.180918 12 H 0.173433 13 H 0.194151 14 C 0.101617 15 C -0.821015 16 H 0.108362 17 H 0.129578 18 H 0.207797 19 H 0.214067 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.587733 2 O -0.760391 3 O -0.817176 4 C 0.077615 5 C -0.090702 6 C 0.210370 7 C -0.146064 8 C 0.067793 9 C -0.069609 14 C 0.339557 15 C -0.399150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9716 Y= -0.9215 Z= -0.8323 Tot= 4.1612 N-N= 3.410976192257D+02 E-N=-6.104127501801D+02 KE=-3.436847228883D+01 Exact polarizability: 142.021 -3.487 102.859 8.201 -0.304 38.568 Approx polarizability: 106.394 -5.830 95.499 10.282 -0.281 30.846 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.1601 -0.6154 -0.0512 0.6663 1.1202 1.6373 Low frequencies --- 46.0877 115.6648 147.1189 Diagonal vibrational polarizability: 36.8272516 35.4127937 54.2919194 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 -- 46.0877 115.6648 147.1189 Red. masses -- 5.4254 4.9241 3.6108 Frc consts -- 0.0068 0.0388 0.0460 IR Inten -- 4.5094 3.4720 5.3317 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.01 0.04 0.04 0.08 -0.01 -0.02 0.02 -0.05 2 8 0.01 -0.05 -0.15 0.13 0.12 0.19 -0.08 -0.01 -0.04 3 8 -0.14 0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 0.02 4 6 -0.04 0.02 0.11 -0.06 -0.05 0.21 0.00 0.04 0.03 5 6 -0.03 0.01 -0.05 -0.04 -0.02 0.16 -0.04 -0.02 0.16 6 6 0.00 -0.02 -0.13 -0.02 0.00 -0.06 0.00 -0.06 0.09 7 6 0.02 -0.02 -0.06 -0.02 0.00 -0.14 0.04 -0.05 0.08 8 6 0.01 0.00 0.10 -0.02 -0.01 -0.20 0.09 0.01 -0.10 9 6 -0.02 0.02 0.19 -0.04 -0.03 -0.03 0.07 0.06 -0.17 10 1 -0.06 0.04 0.17 -0.08 -0.07 0.42 -0.03 0.07 0.05 11 1 -0.05 0.01 -0.12 -0.05 -0.03 0.31 -0.10 -0.03 0.28 12 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 0.02 -0.19 13 1 -0.02 0.04 0.32 -0.04 -0.04 -0.06 0.11 0.11 -0.36 14 6 0.02 -0.01 -0.14 -0.06 0.03 0.01 0.07 -0.10 0.16 15 6 -0.01 -0.09 -0.25 -0.01 -0.01 -0.18 0.01 -0.09 -0.09 16 1 0.05 0.05 -0.15 -0.23 0.03 0.08 0.17 -0.32 0.11 17 1 0.01 -0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 0.39 18 1 -0.06 -0.34 -0.25 0.00 -0.20 -0.19 0.10 -0.26 -0.12 19 1 -0.05 -0.01 -0.49 -0.02 0.05 -0.36 -0.03 -0.03 -0.27 4 5 6 A A A Frequencies -- 236.6639 270.7943 296.4611 Red. masses -- 3.9006 4.8798 5.1645 Frc consts -- 0.1287 0.2108 0.2674 IR Inten -- 13.4635 3.1986 19.9634 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.05 0.03 0.12 -0.01 0.08 0.15 0.06 -0.01 2 8 0.04 -0.02 0.07 -0.03 -0.10 0.04 -0.21 -0.13 -0.16 3 8 0.11 0.21 -0.07 0.29 0.10 -0.12 0.07 -0.19 0.08 4 6 -0.08 0.03 0.12 -0.09 0.06 -0.08 -0.01 -0.02 0.05 5 6 -0.07 0.00 -0.13 -0.12 0.03 0.10 0.02 0.04 -0.01 6 6 -0.04 -0.05 -0.15 -0.05 -0.03 0.05 -0.02 0.09 -0.02 7 6 -0.02 -0.04 -0.14 -0.08 -0.03 0.06 -0.11 0.08 0.03 8 6 0.01 0.01 -0.13 -0.08 0.00 0.10 -0.11 0.05 -0.05 9 6 -0.05 0.04 0.11 -0.09 0.06 -0.09 -0.08 -0.02 -0.03 10 1 -0.13 0.05 0.31 -0.08 0.07 -0.20 0.01 -0.07 0.13 11 1 -0.10 0.00 -0.24 -0.17 0.02 0.20 0.07 0.05 -0.03 12 1 0.07 0.03 -0.23 -0.05 0.00 0.21 -0.15 0.04 -0.10 13 1 -0.05 0.06 0.29 -0.06 0.09 -0.22 -0.10 -0.07 -0.06 14 6 0.02 -0.13 0.09 -0.09 0.00 -0.07 0.02 -0.12 0.13 15 6 -0.02 0.02 0.08 -0.01 -0.06 -0.10 0.03 0.17 -0.01 16 1 -0.05 -0.37 0.12 -0.13 0.21 -0.06 0.17 -0.49 0.05 17 1 0.11 -0.06 0.31 -0.12 -0.06 -0.30 0.19 -0.02 0.46 18 1 -0.15 0.24 0.12 -0.04 -0.37 -0.13 0.03 0.29 0.00 19 1 0.05 -0.04 0.27 -0.07 0.04 -0.41 0.04 0.14 0.10 7 8 9 A A A Frequencies -- 341.1052 351.3779 431.0945 Red. masses -- 3.8801 4.5247 3.4634 Frc consts -- 0.2660 0.3291 0.3792 IR Inten -- 7.6017 13.0970 39.4238 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.11 -0.03 0.06 -0.11 -0.11 -0.09 0.03 0.13 2 8 0.08 0.11 -0.07 0.19 0.00 0.09 0.03 0.10 -0.15 3 8 -0.02 -0.07 0.05 -0.08 0.11 0.05 0.08 -0.03 -0.06 4 6 -0.10 0.06 -0.07 -0.01 -0.07 -0.08 0.01 -0.06 -0.07 5 6 -0.16 -0.08 0.07 0.00 0.02 0.15 0.00 -0.03 0.08 6 6 -0.06 -0.18 -0.01 -0.04 0.11 -0.04 -0.04 0.05 -0.07 7 6 0.03 -0.16 -0.05 -0.06 0.11 -0.06 0.05 0.07 -0.14 8 6 0.07 -0.05 0.10 -0.14 0.00 0.15 0.01 -0.01 0.05 9 6 0.00 0.07 -0.01 -0.07 -0.07 -0.07 0.04 -0.07 0.03 10 1 -0.15 0.15 -0.19 0.04 -0.11 -0.19 0.02 -0.05 -0.17 11 1 -0.29 -0.10 0.20 0.05 0.01 0.42 0.03 -0.04 0.30 12 1 0.16 -0.05 0.26 -0.26 -0.03 0.40 -0.08 -0.03 0.21 13 1 0.04 0.17 -0.02 -0.08 -0.12 -0.16 0.02 -0.07 0.12 14 6 -0.01 -0.11 -0.07 0.08 -0.06 0.02 0.13 -0.03 0.01 15 6 0.03 0.08 0.09 -0.03 0.12 -0.05 -0.10 -0.02 0.00 16 1 -0.01 -0.12 -0.07 -0.01 -0.23 0.06 0.18 -0.41 -0.01 17 1 -0.13 -0.10 0.01 0.23 -0.01 0.12 0.20 0.08 0.41 18 1 0.06 0.42 0.12 -0.03 0.30 -0.03 -0.23 -0.31 0.00 19 1 0.23 0.00 0.37 -0.11 0.05 0.15 -0.09 0.06 -0.27 10 11 12 A A A Frequencies -- 445.6610 468.6172 558.3142 Red. masses -- 3.0389 3.5939 4.0360 Frc consts -- 0.3556 0.4650 0.7412 IR Inten -- 9.9221 0.2459 5.8656 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 2 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 3 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 4 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 5 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 6 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 7 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 8 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 9 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 10 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 11 1 0.01 0.04 -0.21 0.02 0.02 -0.43 -0.04 -0.15 0.26 12 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 13 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 14 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 15 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 16 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 17 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 18 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 19 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 13 14 15 A A A Frequencies -- 578.4872 643.4083 692.1859 Red. masses -- 5.4953 7.7080 4.5207 Frc consts -- 1.0835 1.8800 1.2761 IR Inten -- 5.6328 72.1836 23.6525 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.00 -0.02 -0.09 0.25 -0.01 -0.10 0.03 0.07 2 8 -0.09 -0.02 0.01 0.13 -0.44 0.12 0.12 -0.06 -0.03 3 8 -0.01 -0.01 0.01 -0.07 0.02 -0.05 -0.01 0.00 -0.03 4 6 -0.22 -0.02 -0.08 -0.05 -0.03 0.03 0.09 0.08 -0.03 5 6 -0.08 0.25 0.06 0.00 0.06 -0.05 0.06 0.02 0.08 6 6 0.14 0.02 -0.13 0.00 0.02 0.10 0.08 -0.01 -0.21 7 6 0.18 0.03 -0.01 0.05 0.04 -0.16 -0.06 -0.06 0.28 8 6 0.05 -0.28 -0.05 0.00 -0.03 0.05 -0.05 -0.04 -0.06 9 6 -0.17 -0.06 0.01 0.00 -0.03 -0.05 -0.14 0.04 0.05 10 1 -0.11 -0.15 -0.10 -0.04 -0.07 0.17 0.16 -0.01 -0.18 11 1 -0.11 0.22 0.33 0.05 0.07 -0.15 -0.03 0.00 0.30 12 1 0.01 -0.27 0.00 -0.06 -0.05 0.32 0.07 0.00 -0.50 13 1 -0.09 0.15 0.20 0.01 0.01 -0.08 -0.16 -0.02 0.03 14 6 0.09 0.19 0.11 0.13 -0.11 -0.06 0.06 -0.14 -0.04 15 6 0.09 -0.11 0.04 -0.02 -0.01 0.08 0.08 0.10 -0.11 16 1 0.15 0.26 0.07 0.00 -0.09 0.00 0.21 0.08 -0.10 17 1 0.09 0.17 0.03 0.46 -0.12 -0.31 -0.07 -0.20 -0.21 18 1 0.04 0.10 0.06 0.12 -0.20 0.01 -0.14 0.22 -0.03 19 1 0.11 -0.16 0.24 0.03 0.09 -0.17 0.25 0.04 0.05 16 17 18 A A A Frequencies -- 742.8382 798.4102 831.0038 Red. masses -- 4.8007 1.2224 5.2347 Frc consts -- 1.5608 0.4591 2.1298 IR Inten -- 26.7519 49.9719 8.1587 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 2 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 3 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 4 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 5 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 6 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 7 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 8 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 9 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 10 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 11 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 12 1 0.14 -0.11 0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 13 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 14 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 15 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 16 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 17 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 18 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 19 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 19 20 21 A A A Frequencies -- 862.7587 881.2857 902.3484 Red. masses -- 1.7941 2.9508 1.4698 Frc consts -- 0.7868 1.3503 0.7051 IR Inten -- 82.8585 5.0246 11.7023 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.01 -0.04 0.02 0.02 0.00 0.00 0.00 0.01 2 8 -0.01 0.00 0.01 -0.02 0.02 0.01 -0.01 -0.01 0.01 3 8 -0.04 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 4 6 0.03 0.02 0.02 0.09 0.02 0.02 0.03 0.02 -0.06 5 6 0.01 -0.01 -0.03 0.06 0.14 0.06 0.03 0.01 -0.09 6 6 0.00 0.03 -0.08 -0.01 0.10 0.04 -0.02 0.00 0.07 7 6 0.02 -0.03 -0.01 0.06 -0.07 0.00 0.02 0.00 -0.02 8 6 0.02 -0.07 0.03 0.08 -0.16 -0.04 0.02 -0.05 0.10 9 6 -0.03 0.02 0.05 0.02 0.01 -0.03 -0.01 0.00 0.04 10 1 0.05 0.03 -0.15 0.18 -0.09 -0.04 -0.01 -0.03 0.41 11 1 -0.01 -0.02 0.19 0.23 0.17 -0.21 -0.06 -0.03 0.54 12 1 0.11 -0.04 -0.25 0.18 -0.15 0.27 0.11 -0.01 -0.53 13 1 0.03 0.07 -0.35 0.03 0.07 0.20 0.04 0.05 -0.24 14 6 -0.01 -0.02 0.02 -0.08 -0.15 -0.02 -0.03 0.02 -0.04 15 6 -0.05 0.09 0.17 -0.22 0.02 -0.06 -0.04 -0.01 -0.06 16 1 -0.03 0.07 0.03 -0.10 0.00 -0.01 -0.09 -0.18 0.00 17 1 -0.08 -0.05 -0.07 -0.30 -0.19 -0.10 0.09 0.07 0.13 18 1 -0.21 -0.51 0.11 -0.24 0.27 -0.02 0.08 0.19 -0.05 19 1 -0.07 0.29 -0.49 -0.42 -0.06 0.17 -0.11 -0.07 0.13 22 23 24 A A A Frequencies -- 949.1358 971.6095 984.8639 Red. masses -- 1.5611 1.7184 1.7034 Frc consts -- 0.8286 0.9558 0.9735 IR Inten -- 8.7946 6.7433 0.6986 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 3 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 4 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 0.02 0.02 -0.14 5 6 0.00 0.02 -0.11 -0.02 0.00 0.08 -0.01 -0.01 0.08 6 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 7 6 0.01 -0.01 -0.04 0.01 -0.01 -0.11 -0.01 0.00 0.05 8 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 0.02 0.00 -0.10 9 6 -0.01 0.00 0.09 -0.01 0.01 0.00 -0.01 -0.01 0.15 10 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 11 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 12 1 -0.08 0.01 0.37 0.01 0.06 -0.40 -0.04 -0.03 0.40 13 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 14 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 15 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 16 1 0.13 0.33 0.02 0.13 0.46 0.05 -0.03 -0.14 -0.02 17 1 -0.20 -0.16 -0.24 -0.24 -0.21 -0.33 0.07 0.06 0.10 18 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 19 1 -0.08 -0.05 0.08 0.01 -0.01 0.02 0.04 0.01 -0.02 25 26 27 A A A Frequencies -- 1048.2031 1068.0110 1084.7243 Red. masses -- 1.8448 6.4843 2.4100 Frc consts -- 1.1943 4.3578 1.6707 IR Inten -- 78.8308 151.2767 78.7449 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 -0.01 0.03 -0.15 0.00 -0.15 -0.03 0.00 -0.03 2 8 -0.04 0.03 0.02 -0.04 0.04 0.01 0.13 -0.08 -0.09 3 8 -0.08 0.00 -0.07 0.33 0.00 0.29 0.05 0.00 0.05 4 6 -0.03 0.06 0.01 -0.03 0.11 0.01 0.02 -0.03 0.00 5 6 0.08 0.04 -0.01 0.11 0.03 0.02 -0.03 0.05 -0.01 6 6 -0.05 -0.08 0.06 -0.08 -0.10 -0.02 0.02 0.00 0.06 7 6 -0.04 0.06 -0.01 -0.07 0.11 0.02 0.02 -0.06 -0.04 8 6 0.06 0.02 0.00 0.12 -0.01 0.01 -0.04 0.01 0.01 9 6 -0.02 -0.07 -0.01 -0.03 -0.11 -0.01 0.03 0.03 0.01 10 1 0.13 -0.15 0.00 0.19 -0.19 0.00 0.00 0.00 0.01 11 1 -0.09 0.02 0.08 -0.21 0.00 -0.05 0.12 0.05 0.07 12 1 -0.15 -0.01 0.02 -0.24 -0.06 0.00 0.08 0.03 -0.01 13 1 0.03 0.05 0.00 0.11 0.21 0.03 -0.03 -0.11 -0.02 14 6 0.06 -0.04 -0.02 0.03 -0.06 -0.01 -0.16 0.10 0.13 15 6 -0.01 -0.02 -0.03 -0.04 -0.01 0.03 -0.03 -0.01 -0.03 16 1 -0.09 0.09 0.04 -0.29 0.03 0.12 0.21 0.01 -0.04 17 1 0.10 -0.04 -0.15 0.36 -0.05 -0.34 -0.33 0.05 0.23 18 1 -0.65 0.06 0.12 -0.09 -0.11 0.03 -0.59 0.06 0.11 19 1 0.60 0.03 -0.04 0.20 0.03 -0.10 0.52 0.04 -0.06 28 29 30 A A A Frequencies -- 1104.0275 1131.4397 1150.4717 Red. masses -- 2.5077 1.3015 1.4232 Frc consts -- 1.8009 0.9817 1.1098 IR Inten -- 7.1360 20.6348 8.3895 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 2 8 -0.10 0.04 0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 3 8 0.05 0.00 0.05 0.02 0.00 0.02 0.00 0.00 0.00 4 6 0.02 -0.11 -0.01 0.01 0.03 0.00 0.08 0.06 0.01 5 6 -0.08 -0.03 -0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 6 6 0.02 0.11 0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 7 6 0.07 -0.07 0.02 0.01 0.02 -0.02 0.03 0.01 0.01 8 6 -0.08 0.00 -0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 9 6 -0.02 0.12 0.01 0.01 -0.02 0.00 0.09 -0.03 0.01 10 1 -0.15 0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 11 1 0.43 0.02 0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 12 1 0.39 0.06 0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 13 1 -0.12 -0.14 -0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.03 14 6 0.12 -0.04 -0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 15 6 0.04 -0.03 -0.02 0.00 0.00 0.01 0.01 0.00 -0.01 16 1 -0.09 -0.10 -0.01 0.68 -0.01 -0.34 -0.15 -0.03 0.07 17 1 0.21 0.02 -0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 18 1 -0.50 -0.02 0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 19 1 0.33 -0.01 0.03 0.00 0.01 -0.01 0.03 -0.01 0.03 31 32 33 A A A Frequencies -- 1156.8513 1199.9517 1236.7620 Red. masses -- 1.4209 1.1320 1.2291 Frc consts -- 1.1204 0.9603 1.1077 IR Inten -- 9.1205 54.9172 25.7999 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 2 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 -0.03 0.05 0.00 5 6 0.03 -0.09 0.00 0.01 -0.01 -0.01 0.04 0.01 0.01 6 6 -0.02 0.07 0.01 0.02 0.00 0.02 -0.06 -0.02 -0.02 7 6 0.00 0.09 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 8 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 0.01 9 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 10 1 -0.29 0.37 -0.01 0.04 -0.08 0.00 -0.20 0.28 -0.01 11 1 0.40 -0.04 0.05 -0.20 -0.03 0.00 0.37 0.05 0.04 12 1 -0.32 -0.10 -0.05 0.05 0.01 0.01 0.30 0.02 0.04 13 1 0.23 0.59 0.07 0.03 0.08 0.01 -0.22 -0.50 -0.06 14 6 -0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 -0.01 0.01 15 6 0.05 -0.03 0.00 0.06 0.06 -0.04 -0.03 0.02 -0.01 16 1 0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 -0.03 17 1 -0.15 -0.07 -0.03 -0.01 -0.01 -0.03 -0.03 -0.01 -0.02 18 1 -0.02 -0.08 0.01 -0.37 -0.57 0.02 0.26 -0.33 -0.09 19 1 0.14 -0.05 0.10 -0.34 -0.19 0.56 0.26 -0.07 0.26 34 35 36 A A A Frequencies -- 1245.9334 1265.1781 1268.5936 Red. masses -- 1.2915 1.2148 1.1300 Frc consts -- 1.1812 1.1456 1.0714 IR Inten -- 29.9158 18.1739 26.2583 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 2 8 0.00 -0.01 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.04 -0.01 0.00 -0.04 0.02 0.00 0.02 -0.01 0.00 5 6 -0.08 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.02 0.00 6 6 -0.06 0.05 -0.02 -0.01 -0.02 0.00 0.01 -0.01 0.00 7 6 0.08 0.02 0.02 0.03 0.02 0.02 -0.01 -0.02 -0.01 8 6 -0.01 -0.01 0.00 0.04 0.03 0.00 -0.03 -0.01 0.00 9 6 0.01 0.05 0.00 -0.04 0.00 -0.01 0.02 0.00 0.00 10 1 0.34 -0.42 0.01 -0.05 0.03 0.00 0.02 -0.01 0.00 11 1 -0.07 -0.01 -0.01 0.17 0.00 0.03 0.01 0.02 0.00 12 1 -0.28 -0.04 -0.04 -0.13 0.01 0.00 -0.04 -0.02 0.00 13 1 0.00 0.00 0.00 -0.12 -0.20 -0.02 0.07 0.12 0.02 14 6 0.01 -0.01 -0.02 0.05 -0.01 -0.04 -0.04 -0.06 -0.03 15 6 -0.02 0.00 0.00 0.05 -0.01 0.01 -0.04 0.02 -0.01 16 1 -0.27 -0.11 0.10 -0.50 0.27 0.21 0.06 0.67 -0.03 17 1 -0.27 -0.05 0.05 -0.39 0.03 0.47 0.45 0.17 0.48 18 1 0.31 -0.27 -0.09 -0.18 0.11 0.06 0.10 -0.13 -0.04 19 1 0.45 -0.04 0.21 -0.28 0.01 -0.09 0.14 -0.01 0.10 37 38 39 A A A Frequencies -- 1272.8737 1294.1431 1354.0955 Red. masses -- 1.8493 1.5696 4.1431 Frc consts -- 1.7653 1.5489 4.4758 IR Inten -- 24.4961 39.5915 5.3396 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 8 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.02 0.01 0.01 3 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.02 0.00 0.02 -0.03 0.00 -0.12 -0.15 -0.02 5 6 0.00 0.06 0.00 0.05 0.03 0.01 0.14 -0.09 0.01 6 6 0.04 -0.12 0.00 0.05 0.00 0.00 0.25 -0.04 0.04 7 6 -0.05 -0.16 -0.01 -0.09 -0.03 0.00 0.20 0.03 0.02 8 6 -0.02 0.04 0.00 -0.06 -0.01 -0.01 0.08 0.15 0.02 9 6 0.02 0.01 0.00 0.01 -0.05 0.00 -0.16 0.09 -0.01 10 1 -0.01 0.04 0.00 -0.21 0.28 -0.01 -0.34 0.17 -0.03 11 1 0.65 0.12 0.09 -0.34 -0.01 -0.04 -0.44 -0.15 -0.07 12 1 -0.63 -0.05 -0.08 0.39 0.04 0.05 -0.47 0.08 -0.05 13 1 0.05 0.08 0.01 0.17 0.33 0.04 -0.23 -0.09 -0.03 14 6 0.09 0.09 0.00 0.12 0.05 -0.02 -0.09 -0.06 -0.02 15 6 -0.09 0.06 -0.01 -0.10 0.02 -0.01 -0.20 0.07 -0.02 16 1 -0.01 -0.14 0.02 -0.27 -0.01 0.13 -0.01 -0.09 -0.03 17 1 0.04 0.03 -0.08 -0.40 -0.02 0.16 0.07 -0.03 -0.07 18 1 0.05 -0.14 -0.04 0.19 -0.09 -0.07 0.05 -0.03 -0.05 19 1 -0.07 0.00 0.10 0.30 0.01 0.08 0.16 0.05 0.03 40 41 42 A A A Frequencies -- 1490.1621 1532.3078 1638.7631 Red. masses -- 4.9340 5.0434 10.4074 Frc consts -- 6.4553 6.9770 16.4674 IR Inten -- 14.7349 38.8883 4.0160 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.24 -0.13 0.02 -0.01 -0.19 -0.01 -0.06 0.33 0.01 5 6 -0.04 0.18 0.01 0.21 0.07 0.03 -0.13 -0.19 -0.03 6 6 -0.23 -0.11 -0.04 -0.25 0.20 -0.03 0.13 0.47 0.05 7 6 0.26 -0.04 0.03 -0.16 -0.23 -0.03 0.04 -0.38 -0.02 8 6 -0.03 0.18 0.01 0.21 -0.02 0.02 0.15 0.21 0.03 9 6 -0.19 -0.17 -0.03 -0.06 0.18 0.01 -0.16 -0.45 -0.05 10 1 -0.23 0.47 0.00 -0.20 0.13 -0.02 0.11 -0.02 0.01 11 1 -0.04 0.15 0.00 -0.49 -0.01 -0.06 0.02 -0.08 0.00 12 1 0.04 0.16 0.01 -0.46 -0.10 -0.06 -0.10 0.09 0.00 13 1 0.13 0.52 0.05 -0.16 -0.15 -0.03 0.06 0.12 0.02 14 6 -0.07 -0.02 -0.01 0.04 0.06 0.02 0.00 0.03 0.00 15 6 0.08 0.00 0.01 0.09 -0.06 0.01 -0.01 -0.03 -0.01 16 1 -0.02 -0.08 0.00 0.08 0.06 -0.03 0.04 0.00 -0.02 17 1 0.07 0.01 -0.04 0.15 0.05 0.03 0.17 0.03 0.02 18 1 0.01 -0.04 0.00 0.08 -0.01 -0.02 0.03 0.04 -0.01 19 1 -0.12 -0.01 0.00 0.13 -0.03 0.03 0.23 0.01 0.04 43 44 45 A A A Frequencies -- 1649.8852 2653.0252 2655.3376 Red. masses -- 10.9562 1.0843 1.0856 Frc consts -- 17.5718 4.4965 4.5099 IR Inten -- 16.7977 65.9232 89.5332 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.14 0.06 0.02 0.00 0.01 0.00 0.00 0.00 0.00 12 1 -0.13 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.00 0.01 -0.01 0.02 -0.03 0.03 -0.04 0.06 15 6 -0.03 0.01 -0.01 0.01 0.04 0.07 0.00 0.02 0.03 16 1 0.02 0.07 -0.02 0.13 0.01 0.31 -0.28 -0.01 -0.68 17 1 -0.12 -0.02 0.01 0.04 -0.23 0.04 -0.09 0.52 -0.10 18 1 -0.04 0.02 0.03 -0.16 0.08 -0.71 -0.07 0.04 -0.32 19 1 0.00 0.00 -0.02 0.04 -0.51 -0.15 0.02 -0.24 -0.07 46 47 48 A A A Frequencies -- 2719.9197 2734.2677 2747.4112 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5586 4.6263 4.7569 IR Inten -- 60.4734 89.8316 14.0524 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 10 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 11 1 0.00 0.00 0.00 -0.01 0.12 0.01 -0.04 0.34 0.02 12 1 -0.01 0.06 0.00 0.00 -0.01 0.00 -0.07 0.52 0.02 13 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.48 -0.21 0.04 14 6 0.01 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.06 -0.02 0.00 0.00 0.00 16 1 -0.22 0.03 -0.54 0.02 0.00 0.04 0.01 0.00 0.02 17 1 0.15 -0.76 0.19 -0.01 0.05 -0.01 -0.01 0.03 -0.01 18 1 0.01 0.00 0.04 0.12 -0.03 0.57 -0.01 0.00 -0.03 19 1 0.00 -0.06 -0.02 0.04 -0.74 -0.27 0.00 0.05 0.02 49 50 51 A A A Frequencies -- 2752.0804 2757.7728 2766.7419 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.6876 213.1822 135.9060 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 5 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 9 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 10 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 11 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 12 1 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 13 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.23 0.05 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 17 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 18 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 19 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.066222621.117533181.41471 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00941 Z -0.00616 -0.00941 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03304 0.02722 Rotational constants (GHZ): 2.42551 0.68854 0.56728 Zero-point vibrational energy 356045.9 (Joules/Mol) 85.09702 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.31 166.42 211.67 340.51 389.61 (Kelvin) 426.54 490.77 505.55 620.25 641.21 674.23 803.29 832.31 925.72 995.90 1068.78 1148.73 1195.63 1241.32 1267.97 1298.28 1365.59 1397.93 1417.00 1508.13 1536.63 1560.67 1588.45 1627.89 1655.27 1664.45 1726.46 1779.42 1792.62 1820.31 1825.22 1831.38 1861.98 1948.24 2144.01 2204.65 2357.81 2373.81 3817.11 3820.43 3913.35 3934.00 3952.91 3959.62 3967.81 3980.72 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100420 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066976 Sum of electronic and thermal Free Energies= 0.021453 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.542 95.813 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.580 24.341 Vibration 1 0.595 1.979 4.979 Vibration 2 0.608 1.936 3.172 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.674 1.727 1.591 Vibration 6 0.690 1.680 1.437 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.403 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.645593D-46 -46.190041 -106.356501 Total V=0 0.153614D+17 16.186432 37.270637 Vib (Bot) 0.845744D-60 -60.072761 -138.322644 Vib (Bot) 1 0.448706D+01 0.651962 1.501198 Vib (Bot) 2 0.176855D+01 0.247618 0.570161 Vib (Bot) 3 0.137940D+01 0.139691 0.321650 Vib (Bot) 4 0.829772D+00 -0.081041 -0.186604 Vib (Bot) 5 0.713395D+00 -0.146670 -0.337721 Vib (Bot) 6 0.642762D+00 -0.191950 -0.441981 Vib (Bot) 7 0.543982D+00 -0.264415 -0.608839 Vib (Bot) 8 0.524604D+00 -0.280168 -0.645111 Vib (Bot) 9 0.403832D+00 -0.393799 -0.906756 Vib (Bot) 10 0.386145D+00 -0.413250 -0.951543 Vib (Bot) 11 0.360359D+00 -0.443264 -1.020654 Vib (Bot) 12 0.278835D+00 -0.554653 -1.277135 Vib (Bot) 13 0.263814D+00 -0.578702 -1.332511 Vib (V=0) 0.201239D+03 2.303712 5.304494 Vib (V=0) 1 0.501483D+01 0.700257 1.612400 Vib (V=0) 2 0.233787D+01 0.368821 0.849241 Vib (V=0) 3 0.196723D+01 0.293854 0.676624 Vib (V=0) 4 0.146877D+01 0.166955 0.384428 Vib (V=0) 5 0.137117D+01 0.137090 0.315662 Vib (V=0) 6 0.131434D+01 0.118706 0.273331 Vib (V=0) 7 0.123886D+01 0.093023 0.214193 Vib (V=0) 8 0.122471D+01 0.088035 0.202707 Vib (V=0) 9 0.114271D+01 0.057937 0.133406 Vib (V=0) 10 0.113175D+01 0.053750 0.123765 Vib (V=0) 11 0.111633D+01 0.047791 0.110044 Vib (V=0) 12 0.107249D+01 0.030395 0.069986 Vib (V=0) 13 0.106533D+01 0.027484 0.063284 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891673D+06 5.950206 13.700855 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008688 -0.000002328 -0.000012910 2 8 0.000010078 0.000006149 -0.000015618 3 8 -0.000007364 0.000001842 0.000009148 4 6 0.000005652 0.000004271 0.000004374 5 6 -0.000010533 0.000007265 0.000001524 6 6 0.000006918 0.000003733 -0.000009546 7 6 -0.000006364 -0.000008015 0.000004986 8 6 0.000000197 -0.000001812 -0.000000621 9 6 0.000006083 -0.000003189 -0.000003745 10 1 0.000000203 0.000001079 -0.000000932 11 1 0.000001513 0.000001024 -0.000000996 12 1 0.000000348 -0.000002751 0.000000530 13 1 0.000001032 -0.000001277 0.000001137 14 6 -0.000017540 0.000005966 0.000001026 15 6 -0.000000327 -0.000002831 -0.000008094 16 1 0.000001902 0.000001130 0.000001584 17 1 0.000008984 -0.000007140 0.000007551 18 1 0.000003806 -0.000006464 0.000012117 19 1 0.000004100 0.000003348 0.000008485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017540 RMS 0.000006339 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029070 RMS 0.000007757 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 --- 0.00246 0.00530 0.00700 0.01164 0.01235 Eigenvalues --- 0.01855 0.02207 0.02340 0.02736 0.02786 Eigenvalues --- 0.03009 0.04025 0.04829 0.05256 0.07382 Eigenvalues --- 0.07828 0.08422 0.09086 0.10924 0.10957 Eigenvalues --- 0.11067 0.11087 0.14598 0.15145 0.15192 Eigenvalues --- 0.15686 0.15995 0.16419 0.20090 0.21090 Eigenvalues --- 0.22479 0.23775 0.25083 0.25532 0.26267 Eigenvalues --- 0.26479 0.26665 0.27294 0.27725 0.28118 Eigenvalues --- 0.37711 0.39621 0.45897 0.46841 0.52706 Eigenvalues --- 0.53141 0.53617 0.67815 0.78647 0.92559 Eigenvalues --- 6.72666 Angle between quadratic step and forces= 76.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018798 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17309 -0.00001 0.00000 0.00004 0.00004 3.17314 R2 2.76834 0.00000 0.00000 0.00004 0.00004 2.76838 R3 2.70748 0.00001 0.00000 0.00007 0.00007 2.70755 R4 3.77351 0.00000 0.00000 0.00005 0.00005 3.77355 R5 2.63726 -0.00001 0.00000 -0.00002 -0.00002 2.63724 R6 2.64470 -0.00001 0.00000 -0.00001 -0.00001 2.64469 R7 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R8 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R9 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R10 2.66178 0.00000 0.00000 0.00000 0.00000 2.66178 R11 2.80360 0.00001 0.00000 -0.00001 -0.00001 2.80359 R12 2.64720 -0.00001 0.00000 -0.00001 -0.00001 2.64719 R13 2.83889 -0.00001 0.00000 -0.00001 -0.00001 2.83888 R14 2.63826 -0.00001 0.00000 -0.00001 -0.00001 2.63825 R15 2.05886 0.00000 0.00000 -0.00001 -0.00001 2.05886 R16 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R17 2.09199 0.00000 0.00000 0.00002 0.00002 2.09201 R18 2.09531 -0.00001 0.00000 -0.00006 -0.00006 2.09525 R19 2.10308 0.00001 0.00000 0.00006 0.00006 2.10314 R20 2.08987 -0.00001 0.00000 -0.00003 -0.00003 2.08984 A1 1.91219 -0.00001 0.00000 -0.00014 -0.00014 1.91205 A2 2.08437 -0.00002 0.00000 -0.00023 -0.00023 2.08414 A3 2.65439 -0.00002 0.00000 -0.00029 -0.00029 2.65410 A4 2.09814 0.00000 0.00000 0.00000 0.00000 2.09815 A5 2.09223 0.00000 0.00000 0.00001 0.00001 2.09224 A6 2.09281 0.00000 0.00000 -0.00001 -0.00001 2.09280 A7 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A8 2.08986 0.00000 0.00000 0.00001 0.00001 2.08987 A9 2.09370 0.00000 0.00000 -0.00002 -0.00002 2.09368 A10 2.08228 -0.00001 0.00000 -0.00003 -0.00003 2.08226 A11 2.09657 0.00001 0.00000 0.00003 0.00003 2.09660 A12 2.10392 0.00000 0.00000 -0.00001 -0.00001 2.10391 A13 2.09508 0.00001 0.00000 0.00002 0.00002 2.09510 A14 2.08060 -0.00001 0.00000 -0.00003 -0.00003 2.08057 A15 2.10684 0.00001 0.00000 0.00000 0.00000 2.10684 A16 2.09844 0.00000 0.00000 -0.00001 -0.00001 2.09843 A17 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A18 2.09140 0.00000 0.00000 0.00001 0.00001 2.09141 A19 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A20 2.09529 0.00000 0.00000 -0.00001 -0.00001 2.09528 A21 2.09522 0.00000 0.00000 0.00001 0.00001 2.09523 A22 1.90115 -0.00002 0.00000 -0.00010 -0.00010 1.90105 A23 1.91531 0.00001 0.00000 -0.00001 -0.00001 1.91530 A24 1.96473 -0.00001 0.00000 0.00003 0.00003 1.96476 A25 1.97775 0.00002 0.00000 0.00012 0.00012 1.97787 A26 1.90231 0.00000 0.00000 -0.00007 -0.00007 1.90223 A27 1.91813 0.00000 0.00000 0.00003 0.00003 1.91816 A28 1.96176 0.00001 0.00000 0.00009 0.00009 1.96184 A29 1.82841 -0.00001 0.00000 -0.00012 -0.00012 1.82830 D1 -1.43394 0.00003 0.00000 0.00058 0.00058 -1.43336 D2 -1.35942 0.00000 0.00000 0.00116 0.00116 -1.35826 D3 -1.10327 0.00003 0.00000 -0.00042 -0.00042 -1.10369 D4 1.05486 0.00002 0.00000 -0.00046 -0.00046 1.05441 D5 0.00436 0.00000 0.00000 0.00000 0.00000 0.00436 D6 3.13720 0.00000 0.00000 0.00004 0.00004 3.13724 D7 -3.13571 0.00000 0.00000 -0.00003 -0.00003 -3.13574 D8 -0.00287 0.00000 0.00000 0.00001 0.00001 -0.00286 D9 0.01091 0.00000 0.00000 -0.00003 -0.00003 0.01087 D10 -3.13665 0.00000 0.00000 0.00000 0.00000 -3.13665 D11 -3.13221 0.00000 0.00000 0.00000 0.00000 -3.13221 D12 0.00341 0.00000 0.00000 0.00004 0.00004 0.00345 D13 -0.01704 0.00000 0.00000 0.00004 0.00004 -0.01700 D14 3.09359 0.00000 0.00000 -0.00002 -0.00002 3.09356 D15 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D16 -0.03923 0.00000 0.00000 -0.00006 -0.00006 -0.03930 D17 0.01461 0.00000 0.00000 -0.00005 -0.00005 0.01456 D18 -3.08811 0.00000 0.00000 0.00006 0.00006 -3.08805 D19 -3.09588 0.00001 0.00000 0.00001 0.00001 -3.09587 D20 0.08459 0.00001 0.00000 0.00012 0.00012 0.08470 D21 -1.69216 0.00000 0.00000 -0.00002 -0.00002 -1.69218 D22 0.33678 0.00000 0.00000 -0.00010 -0.00010 0.33669 D23 1.41808 0.00000 0.00000 -0.00008 -0.00008 1.41800 D24 -2.83616 0.00000 0.00000 -0.00016 -0.00016 -2.83632 D25 0.00049 0.00000 0.00000 0.00002 0.00002 0.00051 D26 -3.13888 0.00000 0.00000 0.00001 0.00001 -3.13886 D27 3.10261 0.00000 0.00000 -0.00009 -0.00009 3.10252 D28 -0.03675 0.00000 0.00000 -0.00009 -0.00009 -0.03685 D29 0.83981 0.00001 0.00000 0.00017 0.00017 0.83997 D30 -1.28864 0.00001 0.00000 0.00022 0.00022 -1.28842 D31 2.82577 0.00000 0.00000 0.00020 0.00020 2.82597 D32 -2.26264 0.00001 0.00000 0.00027 0.00027 -2.26237 D33 1.89210 0.00001 0.00000 0.00033 0.00033 1.89243 D34 -0.27668 0.00000 0.00000 0.00031 0.00031 -0.27637 D35 -0.01331 0.00000 0.00000 0.00003 0.00003 -0.01328 D36 3.13425 0.00000 0.00000 -0.00001 -0.00001 3.13424 D37 3.12606 0.00000 0.00000 0.00003 0.00003 3.12609 D38 -0.00956 0.00000 0.00000 -0.00001 -0.00001 -0.00957 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000871 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-1.367643D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6791 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4649 -DE/DX = 0.0 ! ! R3 R(2,14) 1.4327 -DE/DX = 0.0 ! ! R4 R(2,17) 1.9969 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3956 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3995 -DE/DX = 0.0 ! ! R7 R(4,10) 1.0893 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4054 -DE/DX = 0.0 ! ! R9 R(5,11) 1.0884 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4086 -DE/DX = 0.0 ! ! R11 R(6,15) 1.4836 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4008 -DE/DX = 0.0 ! ! R13 R(7,14) 1.5023 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3961 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0895 -DE/DX = 0.0 ! ! R16 R(9,13) 1.0884 -DE/DX = 0.0 ! ! R17 R(14,16) 1.107 -DE/DX = 0.0 ! ! R18 R(14,17) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,18) 1.1129 -DE/DX = 0.0 ! ! R20 R(15,19) 1.1059 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.5602 -DE/DX = 0.0 ! ! A2 A(1,2,14) 119.4254 -DE/DX = 0.0 ! ! A3 A(1,2,17) 152.0855 -DE/DX = 0.0 ! ! A4 A(5,4,9) 120.2148 -DE/DX = 0.0 ! ! A5 A(5,4,10) 119.8761 -DE/DX = 0.0 ! ! A6 A(9,4,10) 119.9091 -DE/DX = 0.0 ! ! A7 A(4,5,6) 120.2978 -DE/DX = 0.0 ! ! A8 A(4,5,11) 119.7401 -DE/DX = 0.0 ! ! A9 A(6,5,11) 119.9602 -DE/DX = 0.0 ! ! A10 A(5,6,7) 119.306 -DE/DX = 0.0 ! ! A11 A(5,6,15) 120.1245 -DE/DX = 0.0 ! ! A12 A(7,6,15) 120.5455 -DE/DX = 0.0 ! ! A13 A(6,7,8) 120.0392 -DE/DX = 0.0 ! ! A14 A(6,7,14) 119.2098 -DE/DX = 0.0 ! ! A15 A(8,7,14) 120.713 -DE/DX = 0.0 ! ! A16 A(7,8,9) 120.2319 -DE/DX = 0.0 ! ! A17 A(7,8,12) 119.9396 -DE/DX = 0.0 ! ! A18 A(9,8,12) 119.8284 -DE/DX = 0.0 ! ! A19 A(4,9,8) 119.9003 -DE/DX = 0.0 ! ! A20 A(4,9,13) 120.0513 -DE/DX = 0.0 ! ! A21 A(8,9,13) 120.0475 -DE/DX = 0.0 ! ! A22 A(2,14,7) 108.928 -DE/DX = 0.0 ! ! A23 A(2,14,16) 109.7389 -DE/DX = 0.0 ! ! A24 A(7,14,16) 112.571 -DE/DX = 0.0 ! ! A25 A(7,14,17) 113.3167 -DE/DX = 0.0 ! ! A26 A(16,14,17) 108.9941 -DE/DX = 0.0 ! ! A27 A(6,15,18) 109.9006 -DE/DX = 0.0 ! ! A28 A(6,15,19) 112.4005 -DE/DX = 0.0 ! ! A29 A(18,15,19) 104.7604 -DE/DX = 0.0 ! ! D1 D(3,1,2,14) -82.1588 -DE/DX = 0.0 ! ! D2 D(3,1,2,17) -77.8891 -DE/DX = 0.0 ! ! D3 D(1,2,14,7) -63.2127 -DE/DX = 0.0 ! ! D4 D(1,2,14,16) 60.4393 -DE/DX = 0.0 ! ! D5 D(9,4,5,6) 0.2497 -DE/DX = 0.0 ! ! D6 D(9,4,5,11) 179.7481 -DE/DX = 0.0 ! ! D7 D(10,4,5,6) -179.6628 -DE/DX = 0.0 ! ! D8 D(10,4,5,11) -0.1644 -DE/DX = 0.0 ! ! D9 D(5,4,9,8) 0.625 -DE/DX = 0.0 ! ! D10 D(5,4,9,13) -179.7169 -DE/DX = 0.0 ! ! D11 D(10,4,9,8) -179.4625 -DE/DX = 0.0 ! ! D12 D(10,4,9,13) 0.1956 -DE/DX = 0.0 ! ! D13 D(4,5,6,7) -0.9762 -DE/DX = 0.0 ! ! D14 D(4,5,6,15) 177.2494 -DE/DX = 0.0 ! ! D15 D(11,5,6,7) 179.5264 -DE/DX = 0.0 ! ! D16 D(11,5,6,15) -2.2479 -DE/DX = 0.0 ! ! D17 D(5,6,7,8) 0.8369 -DE/DX = 0.0 ! ! D18 D(5,6,7,14) -176.9355 -DE/DX = 0.0 ! ! D19 D(15,6,7,8) -177.3811 -DE/DX = 0.0 ! ! D20 D(15,6,7,14) 4.8464 -DE/DX = 0.0 ! ! D21 D(5,6,15,18) -96.9534 -DE/DX = 0.0 ! ! D22 D(5,6,15,19) 19.2964 -DE/DX = 0.0 ! ! D23 D(7,6,15,18) 81.2501 -DE/DX = 0.0 ! ! D24 D(7,6,15,19) -162.5002 -DE/DX = 0.0 ! ! D25 D(6,7,8,9) 0.0283 -DE/DX = 0.0 ! ! D26 D(6,7,8,12) -179.8444 -DE/DX = 0.0 ! ! D27 D(14,7,8,9) 177.7667 -DE/DX = 0.0 ! ! D28 D(14,7,8,12) -2.1059 -DE/DX = 0.0 ! ! D29 D(6,7,14,2) 48.1174 -DE/DX = 0.0 ! ! D30 D(6,7,14,16) -73.8339 -DE/DX = 0.0 ! ! D31 D(6,7,14,17) 161.9046 -DE/DX = 0.0 ! ! D32 D(8,7,14,2) -129.6396 -DE/DX = 0.0 ! ! D33 D(8,7,14,16) 108.4091 -DE/DX = 0.0 ! ! D34 D(8,7,14,17) -15.8525 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) -0.7626 -DE/DX = 0.0 ! ! D36 D(7,8,9,13) 179.5793 -DE/DX = 0.0 ! ! D37 D(12,8,9,4) 179.1101 -DE/DX = 0.0 ! ! 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-0.00000437,0.00001053,-0.00000727,-0.00000152,-0.00000692,-0.00000373 ,0.00000955,0.00000636,0.00000801,-0.00000499,-0.00000020,0.00000181,0 .00000062,-0.00000608,0.00000319,0.00000374,-0.00000020,-0.00000108,0. 00000093,-0.00000151,-0.00000102,0.00000100,-0.00000035,0.00000275,-0. 00000053,-0.00000103,0.00000128,-0.00000114,0.00001754,-0.00000597,-0. 00000103,0.00000033,0.00000283,0.00000809,-0.00000190,-0.00000113,-0.0 0000158,-0.00000898,0.00000714,-0.00000755,-0.00000381,0.00000646,-0.0 0001212,-0.00000410,-0.00000335,-0.00000849|||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 11 16:37:31 2017.