Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11200. 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 29-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.43383 0.27886 0.58056 C -4.34523 1.36631 0.57824 H -1.3389 -0.30614 0.62335 C -2.03735 0.54406 0.62159 C -3.83673 2.69381 0.61708 C -2.48351 2.92183 0.65625 C -1.57427 1.83602 0.65846 H -4.5504 3.53134 0.61496 H -2.0884 3.94794 0.68606 H -0.49477 2.04469 0.69027 O -5.96876 -0.34053 0.63145 S -4.9971 -1.37057 0.63636 O -4.72384 -1.75607 2.23812 C -5.62836 0.993 0.06352 H -5.53544 1.96756 -0.36833 H -6.60457 0.88232 0.48741 C -3.70472 -1.04732 0.07312 H -3.24695 -1.46847 -0.7975 H -3.35288 -1.55949 0.94421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4189 estimate D2E/DX2 ! ! R2 R(1,4) 1.422 estimate D2E/DX2 ! ! R3 R(1,17) 1.4456 estimate D2E/DX2 ! ! R4 R(2,5) 1.4221 estimate D2E/DX2 ! ! R5 R(2,14) 1.432 estimate D2E/DX2 ! ! R6 R(3,4) 1.1003 estimate D2E/DX2 ! ! R7 R(4,7) 1.3729 estimate D2E/DX2 ! ! R8 R(5,6) 1.3729 estimate D2E/DX2 ! ! R9 R(5,8) 1.1003 estimate D2E/DX2 ! ! R10 R(6,7) 1.4162 estimate D2E/DX2 ! ! R11 R(6,9) 1.1 estimate D2E/DX2 ! ! R12 R(7,10) 1.0999 estimate D2E/DX2 ! ! R13 R(11,12) 1.416 estimate D2E/DX2 ! ! R14 R(11,14) 1.4889 estimate D2E/DX2 ! ! R15 R(12,13) 1.67 estimate D2E/DX2 ! ! R16 R(12,17) 1.4464 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.07 estimate D2E/DX2 ! ! R20 R(17,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.2037 estimate D2E/DX2 ! ! A2 A(2,1,17) 125.6044 estimate D2E/DX2 ! ! A3 A(4,1,17) 111.4223 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.0596 estimate D2E/DX2 ! ! A5 A(1,2,14) 112.1072 estimate D2E/DX2 ! ! A6 A(5,2,14) 124.9982 estimate D2E/DX2 ! ! A7 A(1,4,3) 118.6409 estimate D2E/DX2 ! ! A8 A(1,4,7) 120.4968 estimate D2E/DX2 ! ! A9 A(3,4,7) 120.8623 estimate D2E/DX2 ! ! A10 A(2,5,6) 120.5491 estimate D2E/DX2 ! ! A11 A(2,5,8) 118.5913 estimate D2E/DX2 ! ! A12 A(6,5,8) 120.8596 estimate D2E/DX2 ! ! A13 A(5,6,7) 120.3669 estimate D2E/DX2 ! ! A14 A(5,6,9) 120.6492 estimate D2E/DX2 ! ! A15 A(7,6,9) 118.9839 estimate D2E/DX2 ! ! A16 A(4,7,6) 120.3239 estimate D2E/DX2 ! ! A17 A(4,7,10) 120.685 estimate D2E/DX2 ! ! A18 A(6,7,10) 118.991 estimate D2E/DX2 ! ! A19 A(12,11,14) 119.7331 estimate D2E/DX2 ! ! A20 A(11,12,13) 106.4704 estimate D2E/DX2 ! ! A21 A(11,12,17) 116.6934 estimate D2E/DX2 ! ! A22 A(13,12,17) 106.1934 estimate D2E/DX2 ! ! A23 A(2,14,11) 107.5322 estimate D2E/DX2 ! ! A24 A(2,14,15) 80.2016 estimate D2E/DX2 ! ! A25 A(2,14,16) 134.5914 estimate D2E/DX2 ! ! A26 A(11,14,16) 63.1057 estimate D2E/DX2 ! ! A27 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A28 A(1,17,12) 103.6374 estimate D2E/DX2 ! ! A29 A(1,17,18) 124.5098 estimate D2E/DX2 ! ! A30 A(1,17,19) 95.2637 estimate D2E/DX2 ! ! A31 A(12,17,18) 127.6734 estimate D2E/DX2 ! ! A32 A(12,17,19) 82.5197 estimate D2E/DX2 ! ! A33 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! A34 L(11,14,15,2,-1) 187.7338 estimate D2E/DX2 ! ! A35 L(11,14,15,2,-2) 183.032 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -0.0008 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 159.0558 estimate D2E/DX2 ! ! D3 D(17,1,2,5) -156.1895 estimate D2E/DX2 ! ! D4 D(17,1,2,14) 2.8671 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 179.9818 estimate D2E/DX2 ! ! D6 D(2,1,4,7) -0.0042 estimate D2E/DX2 ! ! D7 D(17,1,4,3) -20.6654 estimate D2E/DX2 ! ! D8 D(17,1,4,7) 159.3486 estimate D2E/DX2 ! ! D9 D(2,1,17,12) -46.9578 estimate D2E/DX2 ! ! D10 D(2,1,17,18) 111.4766 estimate D2E/DX2 ! ! D11 D(2,1,17,19) -130.517 estimate D2E/DX2 ! ! D12 D(4,1,17,12) 155.2868 estimate D2E/DX2 ! ! D13 D(4,1,17,18) -46.2788 estimate D2E/DX2 ! ! D14 D(4,1,17,19) 71.7277 estimate D2E/DX2 ! ! D15 D(1,2,5,6) 0.0014 estimate D2E/DX2 ! ! D16 D(1,2,5,8) 179.9984 estimate D2E/DX2 ! ! D17 D(14,2,5,6) -156.1531 estimate D2E/DX2 ! ! D18 D(14,2,5,8) 23.8438 estimate D2E/DX2 ! ! D19 D(1,2,14,11) 42.2835 estimate D2E/DX2 ! ! D20 D(1,2,14,15) -140.7485 estimate D2E/DX2 ! ! D21 D(1,2,14,16) 111.5083 estimate D2E/DX2 ! ! D22 D(5,2,14,11) -160.1382 estimate D2E/DX2 ! ! D23 D(5,2,14,15) 16.8298 estimate D2E/DX2 ! ! D24 D(5,2,14,16) -90.9134 estimate D2E/DX2 ! ! D25 D(1,4,7,6) 0.0084 estimate D2E/DX2 ! ! D26 D(1,4,7,10) 179.9987 estimate D2E/DX2 ! ! D27 D(3,4,7,6) -179.9773 estimate D2E/DX2 ! ! D28 D(3,4,7,10) 0.013 estimate D2E/DX2 ! ! D29 D(2,5,6,7) 0.0027 estimate D2E/DX2 ! ! D30 D(2,5,6,9) 179.9839 estimate D2E/DX2 ! ! D31 D(8,5,6,7) -179.9941 estimate D2E/DX2 ! ! D32 D(8,5,6,9) -0.013 estimate D2E/DX2 ! ! D33 D(5,6,7,4) -0.0078 estimate D2E/DX2 ! ! D34 D(5,6,7,10) -179.9982 estimate D2E/DX2 ! ! D35 D(9,6,7,4) -179.9892 estimate D2E/DX2 ! ! D36 D(9,6,7,10) 0.0203 estimate D2E/DX2 ! ! D37 D(14,11,12,13) 118.2852 estimate D2E/DX2 ! ! D38 D(14,11,12,17) -0.0195 estimate D2E/DX2 ! ! D39 D(12,11,14,2) -45.9346 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -177.64 estimate D2E/DX2 ! ! D41 D(11,12,17,1) 42.174 estimate D2E/DX2 ! ! D42 D(11,12,17,18) -115.3269 estimate D2E/DX2 ! ! D43 D(11,12,17,19) 135.8064 estimate D2E/DX2 ! ! D44 D(13,12,17,1) -76.281 estimate D2E/DX2 ! ! D45 D(13,12,17,18) 126.2182 estimate D2E/DX2 ! ! D46 D(13,12,17,19) 17.3515 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.433833 0.278863 0.580563 2 6 0 -4.345225 1.366311 0.578242 3 1 0 -1.338900 -0.306145 0.623346 4 6 0 -2.037348 0.544056 0.621588 5 6 0 -3.836735 2.693809 0.617076 6 6 0 -2.483509 2.921828 0.656255 7 6 0 -1.574274 1.836019 0.658462 8 1 0 -4.550396 3.531336 0.614960 9 1 0 -2.088398 3.947945 0.686059 10 1 0 -0.494772 2.044695 0.690267 11 8 0 -5.968764 -0.340531 0.631453 12 16 0 -4.997101 -1.370570 0.636361 13 8 0 -4.723836 -1.756068 2.238115 14 6 0 -5.628364 0.992997 0.063525 15 1 0 -5.535439 1.967556 -0.368333 16 1 0 -6.604565 0.882322 0.487414 17 6 0 -3.704718 -1.047322 0.073123 18 1 0 -3.246955 -1.468468 -0.797503 19 1 0 -3.352879 -1.559491 0.944209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418868 0.000000 3 H 2.175502 3.440514 0.000000 4 C 1.422034 2.450364 1.100306 0.000000 5 C 2.448597 1.422083 3.903709 2.803436 0.000000 6 C 2.809645 2.427284 3.425058 2.419517 1.372861 7 C 2.426677 2.811625 2.155342 1.372941 2.419968 8 H 3.438965 2.175035 5.004002 3.903755 1.100349 9 H 3.909410 3.430704 4.320065 3.404883 2.152742 10 H 3.430492 3.911361 2.498695 2.153178 3.405205 11 O 2.610003 2.356272 4.629999 4.029718 3.708500 12 S 2.273225 2.814043 3.809935 3.525074 4.226819 13 O 2.924471 3.556371 4.020889 3.888566 4.818311 14 C 2.365013 1.432041 4.516711 3.661746 2.531623 15 H 2.858117 1.635270 4.874842 3.904220 2.093817 16 H 3.228991 2.312382 5.399830 4.581692 3.310466 17 C 1.445559 2.547748 2.539525 2.369266 3.782773 18 H 2.233194 3.336891 2.647731 2.743578 4.435473 19 H 1.875723 3.111109 2.393730 2.501922 4.293215 6 7 8 9 10 6 C 0.000000 7 C 1.416225 0.000000 8 H 2.155279 3.425389 0.000000 9 H 1.099963 2.173779 2.498010 0.000000 10 H 2.173843 1.099946 4.320169 2.482342 0.000000 11 O 4.773950 4.904043 4.123517 5.783706 5.971378 12 S 4.974255 4.690250 4.922264 6.062147 5.651363 13 O 5.422551 5.031713 5.533657 6.472262 5.892929 14 C 3.736553 4.183334 2.812341 4.653023 5.277560 15 H 3.357781 4.094195 2.093462 4.112879 5.151204 16 H 4.601217 5.122756 3.354572 5.461984 6.222687 17 C 4.193512 3.632502 4.687522 5.285912 4.499465 18 H 4.687319 3.979614 5.356496 5.734173 4.704283 19 H 4.573941 3.843771 5.240131 5.656625 4.606888 11 12 13 14 15 11 O 0.000000 12 S 1.416027 0.000000 13 O 2.476883 1.670000 0.000000 14 C 1.488863 2.512585 3.619997 0.000000 15 H 2.552373 3.527364 4.617103 1.070000 0.000000 16 H 1.385771 2.771579 3.682825 1.070000 1.747303 17 C 2.436635 1.446368 2.495619 2.804177 3.554702 18 H 3.274508 2.264632 3.388048 3.531471 4.150614 19 H 2.902849 1.683427 1.895352 3.531095 4.350447 16 17 18 19 16 H 0.000000 17 C 3.507745 0.000000 18 H 4.295436 1.070000 0.000000 19 H 4.092014 1.070000 1.747303 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333551 -0.489505 -0.137007 2 6 0 0.662135 0.873196 0.082684 3 1 0 1.107728 -2.513857 -0.325306 4 6 0 1.373009 -1.459764 -0.154466 5 6 0 2.023957 1.232257 0.279751 6 6 0 3.008084 0.275298 0.258034 7 6 0 2.679537 -1.084706 0.038620 8 1 0 2.270077 2.291219 0.449439 9 1 0 4.061976 0.551220 0.410007 10 1 0 3.485990 -1.832603 0.025752 11 8 0 -1.673378 1.173643 -0.001768 12 16 0 -1.920376 -0.204322 -0.214692 13 8 0 -2.189390 -0.875280 1.290747 14 6 0 -0.360094 1.757192 -0.390962 15 1 0 0.508293 2.310882 -0.681187 16 1 0 -1.061674 2.414487 0.078770 17 6 0 -0.849963 -0.971455 -0.812774 18 1 0 -0.847993 -1.459141 -1.765170 19 1 0 -1.117541 -1.675044 -0.052337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1905146 0.8350299 0.6760816 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 351.7789043789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.350907256832 A.U. after 24 cycles NFock= 23 Conv=0.85D-08 -V/T= 1.0101 ********************************************************************** 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 -- -1.30614 -1.15397 -1.12061 -1.03792 -0.97759 Alpha occ. eigenvalues -- -0.90405 -0.89555 -0.83529 -0.80453 -0.70814 Alpha occ. eigenvalues -- -0.69077 -0.64947 -0.63851 -0.59932 -0.57107 Alpha occ. eigenvalues -- -0.55308 -0.54305 -0.53614 -0.50749 -0.49782 Alpha occ. eigenvalues -- -0.47007 -0.46438 -0.44318 -0.42217 -0.37209 Alpha occ. eigenvalues -- -0.36846 -0.35131 -0.33782 -0.28030 Alpha virt. eigenvalues -- -0.02809 -0.00994 -0.00063 0.02915 0.07324 Alpha virt. eigenvalues -- 0.07512 0.09553 0.10624 0.12283 0.14476 Alpha virt. eigenvalues -- 0.15102 0.15482 0.16175 0.16578 0.17665 Alpha virt. eigenvalues -- 0.18160 0.18745 0.19226 0.19657 0.20794 Alpha virt. eigenvalues -- 0.20972 0.21221 0.21697 0.25286 0.26978 Alpha virt. eigenvalues -- 0.27797 0.29410 0.30221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.068238 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.869035 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.852791 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.075731 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.277277 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.045418 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 4.219263 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.837474 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854870 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842022 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.406400 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.611159 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.891360 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.509004 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.709446 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.713286 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.795355 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.734430 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.687441 Mulliken charges: 1 1 C -0.068238 2 C 0.130965 3 H 0.147209 4 C -0.075731 5 C -0.277277 6 C -0.045418 7 C -0.219263 8 H 0.162526 9 H 0.145130 10 H 0.157978 11 O -0.406400 12 S 1.388841 13 O -0.891360 14 C -0.509004 15 H 0.290554 16 H 0.286714 17 C -0.795355 18 H 0.265570 19 H 0.312559 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068238 2 C 0.130965 4 C 0.071478 5 C -0.114751 6 C 0.099711 7 C -0.061285 11 O -0.406400 12 S 1.388841 13 O -0.891360 14 C 0.068264 17 C -0.217225 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3419 Y= 1.5043 Z= -5.1674 Tot= 6.3351 N-N= 3.517789043789D+02 E-N=-6.300919353609D+02 KE=-3.468352235641D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.064267588 0.096618085 -0.027495536 2 6 0.071952254 -0.016845214 0.024898949 3 1 -0.001331288 0.004818116 -0.000615724 4 6 0.000608373 -0.003013267 0.009027432 5 6 -0.010938103 0.002445216 0.011697123 6 6 0.014514435 0.001853996 0.003398913 7 6 0.008411605 0.015480220 0.004118589 8 1 0.004085501 -0.003164261 0.000288285 9 1 -0.001801811 -0.004275543 -0.000789758 10 1 -0.005281238 -0.000945243 -0.000586293 11 8 -0.073598879 0.029209300 -0.050403316 12 16 -0.218075642 -0.239790152 0.181429325 13 8 -0.010229680 0.021517843 -0.082175901 14 6 -0.009517057 0.034594316 0.053188847 15 1 -0.047612006 0.001480678 -0.084094425 16 1 -0.069327909 0.080926508 0.023101256 17 6 0.180364628 0.033779673 -0.086668200 18 1 0.011018230 0.004860161 -0.025480551 19 1 0.092491001 -0.059550432 0.047160986 ------------------------------------------------------------------- Cartesian Forces: Max 0.239790152 RMS 0.067155957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.315017809 RMS 0.047083103 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01769 0.01945 0.01974 0.02027 0.02052 Eigenvalues --- 0.02129 0.02159 0.02180 0.02208 0.02305 Eigenvalues --- 0.02321 0.04349 0.05450 0.06040 0.07787 Eigenvalues --- 0.09053 0.09145 0.09613 0.10429 0.14194 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18709 Eigenvalues --- 0.19110 0.21113 0.22000 0.22234 0.22522 Eigenvalues --- 0.23632 0.32151 0.33644 0.33648 0.33686 Eigenvalues --- 0.33688 0.36760 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37438 0.39721 0.39757 0.39863 Eigenvalues --- 0.41911 0.42635 0.48479 0.49800 0.90989 Eigenvalues --- 1.06806 RFO step: Lambda=-2.88592275D-01 EMin= 1.76889583D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.05283781 RMS(Int)= 0.00136848 Iteration 2 RMS(Cart)= 0.00139878 RMS(Int)= 0.00032404 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00032403 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68127 0.03963 0.00000 0.01873 0.01825 2.69952 R2 2.68725 0.00926 0.00000 0.00653 0.00649 2.69375 R3 2.73171 0.09847 0.00000 0.07124 0.07110 2.80281 R4 2.68735 0.00940 0.00000 0.00542 0.00539 2.69274 R5 2.70617 0.12085 0.00000 0.07658 0.07630 2.78247 R6 2.07928 -0.00457 0.00000 -0.00358 -0.00358 2.07570 R7 2.59448 0.00477 0.00000 0.00390 0.00393 2.59841 R8 2.59433 0.00841 0.00000 0.00508 0.00512 2.59945 R9 2.07936 -0.00506 0.00000 -0.00396 -0.00396 2.07540 R10 2.67628 -0.01370 0.00000 -0.00840 -0.00833 2.66794 R11 2.07863 -0.00466 0.00000 -0.00364 -0.00364 2.07499 R12 2.07860 -0.00538 0.00000 -0.00421 -0.00421 2.07439 R13 2.67590 0.14740 0.00000 0.05487 0.05528 2.73118 R14 2.81354 0.08597 0.00000 0.06322 0.06335 2.87689 R15 3.15584 -0.08546 0.00000 -0.06092 -0.06092 3.09492 R16 2.73324 0.31502 0.00000 0.12826 0.12853 2.86177 R17 2.02201 0.03115 0.00000 0.02306 0.02306 2.04507 R18 2.02201 0.06403 0.00000 0.04739 0.04739 2.06940 R19 2.02201 0.02353 0.00000 0.01742 0.01742 2.03942 R20 2.02201 0.09731 0.00000 0.07202 0.07202 2.09403 A1 2.08050 0.00122 0.00000 0.00006 0.00016 2.08065 A2 2.19221 -0.00138 0.00000 -0.00673 -0.00702 2.18519 A3 1.94469 0.00049 0.00000 0.00867 0.00888 1.95357 A4 2.07798 -0.02627 0.00000 -0.01564 -0.01544 2.06254 A5 1.95664 0.05628 0.00000 0.03567 0.03512 1.99176 A6 2.18163 -0.03019 0.00000 -0.01911 -0.01863 2.16300 A7 2.07068 -0.00218 0.00000 -0.00113 -0.00107 2.06961 A8 2.10307 0.00854 0.00000 0.00682 0.00669 2.10975 A9 2.10944 -0.00636 0.00000 -0.00569 -0.00562 2.10382 A10 2.10398 0.01790 0.00000 0.01241 0.01229 2.11627 A11 2.06981 -0.00784 0.00000 -0.00500 -0.00494 2.06487 A12 2.10940 -0.01006 0.00000 -0.00741 -0.00736 2.10204 A13 2.10080 0.00263 0.00000 0.00051 0.00049 2.10129 A14 2.10573 -0.00148 0.00000 -0.00043 -0.00042 2.10530 A15 2.07666 -0.00115 0.00000 -0.00008 -0.00007 2.07659 A16 2.10005 -0.00401 0.00000 -0.00416 -0.00418 2.09587 A17 2.10635 0.00208 0.00000 0.00216 0.00217 2.10852 A18 2.07679 0.00193 0.00000 0.00200 0.00201 2.07880 A19 2.08974 0.04819 0.00000 0.04401 0.04377 2.13350 A20 1.85826 0.01663 0.00000 0.00705 0.00682 1.86508 A21 2.03668 -0.06995 0.00000 -0.03696 -0.03695 1.99973 A22 1.85342 0.00230 0.00000 -0.00478 -0.00479 1.84864 A23 1.87679 -0.00627 0.00000 -0.00562 -0.00576 1.87103 A24 1.39978 0.06763 0.00000 0.08652 0.08663 1.48641 A25 2.34906 -0.00074 0.00000 -0.00901 -0.01008 2.33899 A26 1.10140 0.03593 0.00000 0.05904 0.05974 1.16114 A27 1.91063 -0.04414 0.00000 -0.04983 -0.04973 1.86091 A28 1.80881 0.01912 0.00000 0.03344 0.03325 1.84207 A29 2.17311 -0.02731 0.00000 -0.03703 -0.03723 2.13588 A30 1.66267 0.01850 0.00000 0.02063 0.01921 1.68188 A31 2.22832 -0.00516 0.00000 -0.01251 -0.01307 2.21525 A32 1.44024 0.05362 0.00000 0.06844 0.06806 1.50830 A33 1.91063 -0.02415 0.00000 -0.02907 -0.02894 1.88169 A34 3.27657 0.06136 0.00000 0.08090 0.08087 3.35744 A35 3.19451 -0.04853 0.00000 -0.09130 -0.09150 3.10301 D1 -0.00001 0.00358 0.00000 0.00204 0.00205 0.00204 D2 2.77605 -0.00263 0.00000 0.00081 0.00115 2.77720 D3 -2.72602 0.00244 0.00000 -0.00607 -0.00619 -2.73221 D4 0.05004 -0.00377 0.00000 -0.00730 -0.00709 0.04295 D5 3.14128 -0.00093 0.00000 -0.00104 -0.00107 3.14021 D6 -0.00007 -0.00265 0.00000 -0.00104 -0.00109 -0.00117 D7 -0.36068 -0.00040 0.00000 0.00279 0.00282 -0.35786 D8 2.78116 -0.00212 0.00000 0.00279 0.00279 2.78395 D9 -0.81957 0.02792 0.00000 0.03523 0.03588 -0.78369 D10 1.94563 -0.00400 0.00000 -0.00419 -0.00377 1.94186 D11 -2.27795 -0.03295 0.00000 -0.04234 -0.04233 -2.32028 D12 2.71027 0.02666 0.00000 0.02910 0.02962 2.73988 D13 -0.80772 -0.00525 0.00000 -0.01033 -0.01003 -0.81775 D14 1.25188 -0.03421 0.00000 -0.04848 -0.04859 1.20330 D15 0.00003 -0.00184 0.00000 -0.00145 -0.00143 -0.00141 D16 3.14156 0.00218 0.00000 0.00221 0.00225 -3.13937 D17 -2.72539 -0.01412 0.00000 -0.01235 -0.01250 -2.73789 D18 0.41615 -0.01009 0.00000 -0.00869 -0.00882 0.40734 D19 0.73799 -0.00910 0.00000 -0.03575 -0.03621 0.70178 D20 -2.45652 0.03943 0.00000 0.05554 0.05529 -2.40123 D21 1.94619 0.03553 0.00000 0.04226 0.04192 1.98811 D22 -2.79494 -0.01309 0.00000 -0.03515 -0.03538 -2.83032 D23 0.29374 0.03543 0.00000 0.05615 0.05612 0.34985 D24 -1.58674 0.03153 0.00000 0.04287 0.04275 -1.54399 D25 0.00015 -0.00009 0.00000 -0.00059 -0.00056 -0.00042 D26 3.14157 0.00109 0.00000 0.00040 0.00042 -3.14120 D27 -3.14120 -0.00184 0.00000 -0.00059 -0.00059 3.14140 D28 0.00023 -0.00067 0.00000 0.00039 0.00039 0.00062 D29 0.00005 -0.00090 0.00000 -0.00017 -0.00020 -0.00015 D30 3.14131 0.00096 0.00000 0.00076 0.00076 -3.14111 D31 -3.14149 -0.00502 0.00000 -0.00391 -0.00397 3.13773 D32 -0.00023 -0.00315 0.00000 -0.00298 -0.00300 -0.00323 D33 -0.00014 0.00190 0.00000 0.00121 0.00123 0.00109 D34 -3.14156 0.00074 0.00000 0.00024 0.00027 -3.14130 D35 -3.14140 0.00007 0.00000 0.00029 0.00028 -3.14113 D36 0.00035 -0.00109 0.00000 -0.00067 -0.00068 -0.00033 D37 2.06447 -0.00629 0.00000 -0.00489 -0.00502 2.05945 D38 -0.00034 0.02106 0.00000 0.01846 0.01801 0.01767 D39 -0.80171 0.03552 0.00000 0.03827 0.03783 -0.76388 D40 -3.10040 0.03489 0.00000 0.04785 0.04684 -3.05357 D41 0.73607 -0.03803 0.00000 -0.04022 -0.04032 0.69575 D42 -2.01283 0.00154 0.00000 0.00764 0.00811 -2.00472 D43 2.37027 -0.00850 0.00000 -0.00667 -0.00568 2.36459 D44 -1.33135 -0.01869 0.00000 -0.02342 -0.02406 -1.35542 D45 2.20292 0.02088 0.00000 0.02444 0.02437 2.22730 D46 0.30284 0.01084 0.00000 0.01013 0.01058 0.31342 Item Value Threshold Converged? Maximum Force 0.315018 0.000450 NO RMS Force 0.047083 0.000300 NO Maximum Displacement 0.172805 0.001800 NO RMS Displacement 0.052875 0.001200 NO Predicted change in Energy=-1.233097D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.405330 0.286991 0.595980 2 6 0 -4.333175 1.373167 0.592406 3 1 0 -1.303639 -0.277079 0.631456 4 6 0 -2.007780 0.565942 0.627666 5 6 0 -3.815372 2.700436 0.618394 6 6 0 -2.460718 2.937560 0.647890 7 6 0 -1.547085 1.861237 0.653263 8 1 0 -4.526792 3.537123 0.617853 9 1 0 -2.072952 3.964646 0.668201 10 1 0 -0.470593 2.074727 0.677282 11 8 0 -6.009756 -0.358757 0.625299 12 16 0 -5.051604 -1.440712 0.637589 13 8 0 -4.814536 -1.847513 2.206212 14 6 0 -5.668830 1.021870 0.081883 15 1 0 -5.618696 1.969531 -0.438296 16 1 0 -6.664998 0.964491 0.533052 17 6 0 -3.686240 -1.079120 0.091338 18 1 0 -3.217506 -1.474954 -0.796532 19 1 0 -3.270408 -1.620443 0.964245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428525 0.000000 3 H 2.176359 3.450061 0.000000 4 C 1.425470 2.461771 1.098414 0.000000 5 C 2.448132 1.424935 3.895455 2.797060 0.000000 6 C 2.814338 2.440594 3.416578 2.414567 1.375568 7 C 2.436104 2.829171 2.152240 1.375022 2.418801 8 H 3.438242 2.172750 4.993700 3.895309 1.098254 9 H 3.912236 3.439494 4.311082 3.399571 2.153309 10 H 3.437337 3.926694 2.495407 2.154492 3.403311 11 O 2.683446 2.410718 4.706829 4.107418 3.764841 12 S 2.386819 2.904495 3.924451 3.645767 4.321775 13 O 3.022386 3.634399 4.156022 4.024233 4.919688 14 C 2.434701 1.472419 4.587395 3.729482 2.557485 15 H 2.966421 1.752302 4.981098 4.018090 2.214225 16 H 3.329925 2.368109 5.504122 4.675198 3.337837 17 C 1.483183 2.585208 2.571339 2.410622 3.818312 18 H 2.253624 3.359413 2.671506 2.767135 4.448971 19 H 1.947339 3.198349 2.404902 2.547115 4.368821 6 7 8 9 10 6 C 0.000000 7 C 1.411815 0.000000 8 H 2.151520 3.418844 0.000000 9 H 1.098035 2.168199 2.491313 0.000000 10 H 2.169317 1.097720 4.312178 2.477787 0.000000 11 O 4.843747 4.984434 4.168587 5.847399 6.050360 12 S 5.087441 4.815056 5.005463 6.171807 5.774560 13 O 5.555695 5.180995 5.621386 6.607795 6.049085 14 C 3.779182 4.244972 2.813896 4.683379 5.337103 15 H 3.477026 4.216781 2.182900 4.216293 5.268637 16 H 4.645661 5.197272 3.346275 5.486901 6.294766 17 C 4.236197 3.679326 4.721593 5.326823 4.542076 18 H 4.704186 4.002797 5.369882 5.748452 4.724182 19 H 4.640158 3.897262 5.319678 5.719682 4.644953 11 12 13 14 15 11 O 0.000000 12 S 1.445280 0.000000 13 O 2.478756 1.637762 0.000000 14 C 1.522386 2.598862 3.670960 0.000000 15 H 2.589418 3.620618 4.712740 1.082202 0.000000 16 H 1.479472 2.898098 3.759128 1.095079 1.745958 17 C 2.490535 1.514384 2.517175 2.888756 3.648173 18 H 3.326283 2.328473 3.421370 3.607594 4.214086 19 H 3.034924 1.819799 1.994586 3.675978 4.513258 16 17 18 19 16 H 0.000000 17 C 3.639294 0.000000 18 H 4.427628 1.079217 0.000000 19 H 4.288480 1.108113 1.767569 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379016 -0.509861 -0.117471 2 6 0 0.689988 0.868660 0.091484 3 1 0 1.184545 -2.523924 -0.294146 4 6 0 1.435552 -1.466638 -0.133973 5 6 0 2.056262 1.230077 0.273446 6 6 0 3.053939 0.283320 0.251519 7 6 0 2.742178 -1.078315 0.046632 8 1 0 2.297613 2.289021 0.436383 9 1 0 4.103456 0.573293 0.393334 10 1 0 3.554929 -1.816048 0.033341 11 8 0 -1.697090 1.187382 -0.017322 12 16 0 -1.987225 -0.214045 -0.218963 13 8 0 -2.290214 -0.853725 1.257950 14 6 0 -0.350396 1.798218 -0.379197 15 1 0 0.475217 2.384212 -0.761474 16 1 0 -1.027098 2.499213 0.120679 17 6 0 -0.839654 -1.018627 -0.792624 18 1 0 -0.806490 -1.505262 -1.755327 19 1 0 -1.089450 -1.786048 -0.033295 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1667279 0.7987694 0.6468356 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 347.9432865798 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003490 0.002540 -0.000545 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.230196947271 A.U. after 18 cycles NFock= 17 Conv=0.58D-08 -V/T= 1.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037806607 0.063442599 -0.036822756 2 6 0.047574361 -0.025434832 0.010279163 3 1 -0.001472345 0.003856987 -0.000681328 4 6 -0.006316384 -0.006633143 0.007759586 5 6 -0.016704318 -0.005235104 0.010029874 6 6 0.011408399 0.002236611 0.003222971 7 6 0.006210958 0.012317513 0.003896427 8 1 0.003063758 -0.002505656 -0.000024841 9 1 -0.001807255 -0.003340580 -0.000727480 10 1 -0.003968186 -0.001070538 -0.000535683 11 8 -0.052659340 0.059430796 -0.061319005 12 16 -0.144688210 -0.202580197 0.135641714 13 8 -0.006375203 0.022690567 -0.076227495 14 6 -0.001209098 0.021379143 0.074640254 15 1 -0.034968418 -0.017478740 -0.071402413 16 1 -0.037517073 0.067058319 0.022122240 17 6 0.135137806 0.040799428 -0.023152842 18 1 0.003957874 0.007015709 -0.016591947 19 1 0.062526068 -0.035948883 0.019893561 ------------------------------------------------------------------- Cartesian Forces: Max 0.202580197 RMS 0.051817418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.216350465 RMS 0.033501454 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.21D-01 DEPred=-1.23D-01 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 5.0454D-01 1.0213D+00 Trust test= 9.79D-01 RLast= 3.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10202932 RMS(Int)= 0.00741129 Iteration 2 RMS(Cart)= 0.00842715 RMS(Int)= 0.00196984 Iteration 3 RMS(Cart)= 0.00006320 RMS(Int)= 0.00196924 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00196924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69952 0.01440 0.03650 0.00000 0.03390 2.73343 R2 2.69375 -0.00051 0.01299 0.00000 0.01276 2.70651 R3 2.80281 0.04697 0.14220 0.00000 0.14152 2.94433 R4 2.69274 -0.00249 0.01078 0.00000 0.01062 2.70336 R5 2.78247 0.06259 0.15261 0.00000 0.15098 2.93345 R6 2.07570 -0.00391 -0.00715 0.00000 -0.00715 2.06855 R7 2.59841 0.00418 0.00786 0.00000 0.00804 2.60645 R8 2.59945 0.00603 0.01023 0.00000 0.01047 2.60991 R9 2.07540 -0.00389 -0.00792 0.00000 -0.00792 2.06748 R10 2.66794 -0.01043 -0.01667 0.00000 -0.01626 2.65169 R11 2.07499 -0.00378 -0.00728 0.00000 -0.00728 2.06770 R12 2.07439 -0.00411 -0.00841 0.00000 -0.00841 2.06598 R13 2.73118 0.12252 0.11056 0.00000 0.11270 2.84388 R14 2.87689 0.03422 0.12670 0.00000 0.12742 3.00432 R15 3.09492 -0.07957 -0.12184 0.00000 -0.12184 2.97308 R16 2.86177 0.21635 0.25706 0.00000 0.25850 3.12027 R17 2.04507 0.01740 0.04612 0.00000 0.04612 2.09118 R18 2.06940 0.03973 0.09478 0.00000 0.09478 2.16418 R19 2.03942 0.01280 0.03484 0.00000 0.03484 2.07426 R20 2.09403 0.05670 0.14405 0.00000 0.14405 2.23808 A1 2.08065 0.00246 0.00031 0.00000 0.00091 2.08156 A2 2.18519 0.00014 -0.01404 0.00000 -0.01570 2.16950 A3 1.95357 -0.00249 0.01776 0.00000 0.01896 1.97253 A4 2.06254 -0.01505 -0.03089 0.00000 -0.02984 2.03270 A5 1.99176 0.04231 0.07025 0.00000 0.06711 2.05888 A6 2.16300 -0.02719 -0.03726 0.00000 -0.03450 2.12850 A7 2.06961 -0.00133 -0.00213 0.00000 -0.00174 2.06787 A8 2.10975 0.00541 0.01337 0.00000 0.01259 2.12235 A9 2.10382 -0.00408 -0.01124 0.00000 -0.01085 2.09297 A10 2.11627 0.01233 0.02458 0.00000 0.02391 2.14017 A11 2.06487 -0.00542 -0.00988 0.00000 -0.00956 2.05531 A12 2.10204 -0.00692 -0.01471 0.00000 -0.01440 2.08765 A13 2.10129 -0.00044 0.00098 0.00000 0.00091 2.10219 A14 2.10530 -0.00032 -0.00084 0.00000 -0.00081 2.10449 A15 2.07659 0.00076 -0.00013 0.00000 -0.00010 2.07649 A16 2.09587 -0.00471 -0.00836 0.00000 -0.00849 2.08737 A17 2.10852 0.00206 0.00434 0.00000 0.00440 2.11292 A18 2.07880 0.00265 0.00403 0.00000 0.00409 2.08289 A19 2.13350 0.03743 0.08753 0.00000 0.08590 2.21940 A20 1.86508 0.01385 0.01364 0.00000 0.01236 1.87744 A21 1.99973 -0.06076 -0.07391 0.00000 -0.07335 1.92638 A22 1.84864 -0.00193 -0.00957 0.00000 -0.00946 1.83918 A23 1.87103 -0.00255 -0.01152 0.00000 -0.01285 1.85818 A24 1.48641 0.05463 0.17325 0.00000 0.17446 1.66087 A25 2.33899 -0.01306 -0.02015 0.00000 -0.02569 2.31329 A26 1.16114 0.02915 0.11948 0.00000 0.12395 1.28509 A27 1.86091 -0.02957 -0.09945 0.00000 -0.09792 1.76298 A28 1.84207 0.01887 0.06651 0.00000 0.06449 1.90656 A29 2.13588 -0.02305 -0.07446 0.00000 -0.07518 2.06070 A30 1.68188 0.01485 0.03843 0.00000 0.02914 1.71102 A31 2.21525 -0.00746 -0.02613 0.00000 -0.02897 2.18629 A32 1.50830 0.03762 0.13612 0.00000 0.13360 1.64190 A33 1.88169 -0.01665 -0.05788 0.00000 -0.05699 1.82470 A34 3.35744 0.05208 0.16174 0.00000 0.16161 3.51906 A35 3.10301 -0.04705 -0.18300 0.00000 -0.18373 2.91928 D1 0.00204 0.00375 0.00411 0.00000 0.00423 0.00627 D2 2.77720 -0.00172 0.00230 0.00000 0.00436 2.78156 D3 -2.73221 0.00393 -0.01238 0.00000 -0.01307 -2.74528 D4 0.04295 -0.00154 -0.01419 0.00000 -0.01294 0.03001 D5 3.14021 -0.00085 -0.00213 0.00000 -0.00235 3.13786 D6 -0.00117 -0.00242 -0.00219 0.00000 -0.00254 -0.00370 D7 -0.35786 -0.00059 0.00563 0.00000 0.00586 -0.35200 D8 2.78395 -0.00215 0.00558 0.00000 0.00567 2.78962 D9 -0.78369 0.02053 0.07176 0.00000 0.07558 -0.70811 D10 1.94186 -0.00506 -0.00754 0.00000 -0.00518 1.93668 D11 -2.32028 -0.02471 -0.08465 0.00000 -0.08421 -2.40449 D12 2.73988 0.01974 0.05923 0.00000 0.06229 2.80217 D13 -0.81775 -0.00586 -0.02007 0.00000 -0.01847 -0.83622 D14 1.20330 -0.02550 -0.09717 0.00000 -0.09750 1.10580 D15 -0.00141 -0.00240 -0.00287 0.00000 -0.00279 -0.00420 D16 -3.13937 0.00133 0.00450 0.00000 0.00474 -3.13463 D17 -2.73789 -0.01226 -0.02500 0.00000 -0.02583 -2.76372 D18 0.40734 -0.00853 -0.01763 0.00000 -0.01830 0.38903 D19 0.70178 -0.00895 -0.07242 0.00000 -0.07471 0.62707 D20 -2.40123 0.03810 0.11058 0.00000 0.10902 -2.29221 D21 1.98811 0.02874 0.08385 0.00000 0.08176 2.06987 D22 -2.83032 -0.01060 -0.07077 0.00000 -0.07172 -2.90205 D23 0.34985 0.03645 0.11223 0.00000 0.11200 0.46185 D24 -1.54399 0.02709 0.08550 0.00000 0.08475 -1.45924 D25 -0.00042 -0.00044 -0.00112 0.00000 -0.00096 -0.00137 D26 -3.14120 0.00097 0.00083 0.00000 0.00095 -3.14025 D27 3.14140 -0.00203 -0.00118 0.00000 -0.00115 3.14025 D28 0.00062 -0.00063 0.00078 0.00000 0.00076 0.00137 D29 -0.00015 -0.00040 -0.00041 0.00000 -0.00060 -0.00075 D30 -3.14111 0.00107 0.00152 0.00000 0.00152 -3.13959 D31 3.13773 -0.00421 -0.00793 0.00000 -0.00824 3.12949 D32 -0.00323 -0.00274 -0.00600 0.00000 -0.00613 -0.00935 D33 0.00109 0.00187 0.00245 0.00000 0.00255 0.00364 D34 -3.14130 0.00049 0.00053 0.00000 0.00068 -3.14062 D35 -3.14113 0.00043 0.00056 0.00000 0.00047 -3.14066 D36 -0.00033 -0.00095 -0.00137 0.00000 -0.00141 -0.00174 D37 2.05945 -0.00886 -0.01004 0.00000 -0.01080 2.04865 D38 0.01767 0.01911 0.03602 0.00000 0.03302 0.05069 D39 -0.76388 0.02473 0.07567 0.00000 0.07336 -0.69051 D40 -3.05357 0.03728 0.09367 0.00000 0.08729 -2.96628 D41 0.69575 -0.03293 -0.08065 0.00000 -0.08104 0.61471 D42 -2.00472 -0.00133 0.01622 0.00000 0.01894 -1.98579 D43 2.36459 -0.00790 -0.01136 0.00000 -0.00495 2.35964 D44 -1.35542 -0.01471 -0.04812 0.00000 -0.05192 -1.40733 D45 2.22730 0.01689 0.04875 0.00000 0.04806 2.27536 D46 0.31342 0.01032 0.02116 0.00000 0.02418 0.33760 Item Value Threshold Converged? Maximum Force 0.216350 0.000450 NO RMS Force 0.033501 0.000300 NO Maximum Displacement 0.345076 0.001800 NO RMS Displacement 0.105800 0.001200 NO Predicted change in Energy=-1.226688D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.348347 0.304251 0.627237 2 6 0 -4.307841 1.386641 0.618811 3 1 0 -1.234253 -0.219811 0.651937 4 6 0 -1.949039 0.609164 0.642099 5 6 0 -3.772439 2.713228 0.618117 6 6 0 -2.415154 2.968364 0.629927 7 6 0 -1.492950 1.910847 0.644233 8 1 0 -4.479495 3.548122 0.618542 9 1 0 -2.042116 3.996990 0.630876 10 1 0 -0.422646 2.133514 0.654365 11 8 0 -6.087751 -0.393259 0.608030 12 16 0 -5.163707 -1.580883 0.629705 13 8 0 -4.997142 -2.025697 2.129581 14 6 0 -5.745836 1.080819 0.120485 15 1 0 -5.800572 1.948498 -0.564143 16 1 0 -6.770280 1.138570 0.629153 17 6 0 -3.651557 -1.141814 0.132719 18 1 0 -3.161852 -1.486388 -0.787225 19 1 0 -3.103030 -1.732013 1.000730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446467 0.000000 3 H 2.178221 3.468245 0.000000 4 C 1.432221 2.483739 1.094630 0.000000 5 C 2.446038 1.430555 3.878949 2.784322 0.000000 6 C 2.822827 2.466624 3.399921 2.404836 1.381107 7 C 2.454371 2.863398 2.146319 1.379275 2.416727 8 H 3.435443 2.168286 4.972929 3.878303 1.094064 9 H 3.916960 3.456527 4.293541 3.389124 2.154583 10 H 3.450604 3.956491 2.489347 2.157237 3.399779 11 O 2.826875 2.517189 4.856795 4.258515 3.874407 12 S 2.617111 3.088499 4.158560 3.889801 4.513884 13 O 3.225558 3.794946 4.427640 4.294884 5.122678 14 C 2.570565 1.552316 4.725300 3.861373 2.608963 15 H 3.183761 1.985776 5.199200 4.252427 2.468982 16 H 3.522174 2.474925 5.700290 4.850237 3.386254 17 C 1.558072 2.657081 2.638756 2.494786 3.887361 18 H 2.289513 3.397723 2.718648 2.811622 4.470411 19 H 2.084718 3.365031 2.429144 2.634658 4.511615 6 7 8 9 10 6 C 0.000000 7 C 1.403213 0.000000 8 H 2.144238 3.405992 0.000000 9 H 1.094181 2.157257 2.478397 0.000000 10 H 2.160476 1.093268 4.296560 2.468963 0.000000 11 O 4.978851 5.140273 4.256886 5.970090 6.203237 12 S 5.315091 5.066246 5.174453 6.391949 6.022875 13 O 5.818614 5.475582 5.798160 6.873941 6.356203 14 C 3.862098 4.364664 2.817669 4.741529 5.452481 15 H 3.731888 4.474058 2.388050 4.444140 5.517343 16 H 4.723904 5.333559 3.324718 5.525043 6.425185 17 C 4.320818 3.773588 4.787171 5.407936 4.628796 18 H 4.733993 4.046667 5.390608 5.773410 4.762891 19 H 4.764893 3.998734 5.469968 5.838134 4.716644 11 12 13 14 15 11 O 0.000000 12 S 1.504918 0.000000 13 O 2.483827 1.573286 0.000000 14 C 1.589815 2.771794 3.774580 0.000000 15 H 2.634442 3.779868 4.867840 1.106606 0.000000 16 H 1.677138 3.158560 3.925288 1.145236 1.737893 17 C 2.592547 1.651174 2.565016 3.053892 3.828043 18 H 3.420899 2.454393 3.488108 3.753860 4.337171 19 H 3.294698 2.099259 2.224459 3.958696 4.824077 16 17 18 19 16 H 0.000000 17 C 3.895258 0.000000 18 H 4.681590 1.097651 0.000000 19 H 4.671941 1.184339 1.805705 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470593 -0.548385 -0.076535 2 6 0 0.746009 0.859366 0.109601 3 1 0 1.336302 -2.541014 -0.233466 4 6 0 1.559657 -1.478355 -0.095320 5 6 0 2.120934 1.225982 0.256780 6 6 0 3.145330 0.300032 0.230587 7 6 0 2.866550 -1.064024 0.055545 8 1 0 2.352905 2.284783 0.405462 9 1 0 4.185785 0.617525 0.348406 10 1 0 3.691290 -1.781484 0.038552 11 8 0 -1.741804 1.210995 -0.043333 12 16 0 -2.123003 -0.233025 -0.228458 13 8 0 -2.484782 -0.814064 1.188137 14 6 0 -0.331557 1.878663 -0.348189 15 1 0 0.372617 2.523416 -0.907662 16 1 0 -0.944797 2.663494 0.217092 17 6 0 -0.821514 -1.109835 -0.741984 18 1 0 -0.729327 -1.591209 -1.724134 19 1 0 -1.020050 -2.003237 0.009730 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1220664 0.7326276 0.5935657 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 340.8565298806 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006045 0.003916 -0.001255 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.950603397800E-01 A.U. after 19 cycles NFock= 18 Conv=0.48D-08 -V/T= 1.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000819549 0.016223345 -0.047155982 2 6 0.013068901 -0.033128416 -0.015208226 3 1 -0.001627897 0.001901652 -0.000813242 4 6 -0.018798152 -0.013086904 0.006608552 5 6 -0.025017521 -0.015720290 0.007998092 6 6 0.004555964 0.002884267 0.003089535 7 6 0.002790401 0.005685421 0.003443079 8 1 0.001152733 -0.001104724 -0.000626157 9 1 -0.001856708 -0.001392569 -0.000676381 10 1 -0.001578425 -0.001341806 -0.000502741 11 8 -0.023939368 0.092061833 -0.063642477 12 16 -0.044850132 -0.119292295 0.069417654 13 8 -0.000068525 0.019626510 -0.057586985 14 6 0.013819640 -0.000233776 0.091192081 15 1 -0.013890541 -0.039451042 -0.040668026 16 1 0.011438074 0.035578005 0.013132551 17 6 0.080710447 0.041133379 0.050931869 18 1 -0.007973039 0.009810074 -0.001583052 19 1 0.012883695 -0.000152662 -0.017350144 ------------------------------------------------------------------- Cartesian Forces: Max 0.119292295 RMS 0.034634291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076274847 RMS 0.018261843 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01753 0.01903 0.01957 0.02022 0.02073 Eigenvalues --- 0.02127 0.02140 0.02158 0.02205 0.02301 Eigenvalues --- 0.02330 0.04296 0.05649 0.06449 0.08233 Eigenvalues --- 0.08890 0.09495 0.10643 0.10686 0.13673 Eigenvalues --- 0.15998 0.15999 0.16000 0.16002 0.18342 Eigenvalues --- 0.19859 0.21231 0.22000 0.22063 0.22539 Eigenvalues --- 0.23610 0.32731 0.33586 0.33645 0.33672 Eigenvalues --- 0.33687 0.34521 0.37230 0.37230 0.37231 Eigenvalues --- 0.37612 0.38219 0.39321 0.39750 0.41837 Eigenvalues --- 0.42486 0.48470 0.49392 0.50538 0.62654 Eigenvalues --- 1.06347 RFO step: Lambda=-1.29133730D-01 EMin= 1.75268812D-02 Quartic linear search produced a step of 0.79227. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.913 Iteration 1 RMS(Cart)= 0.10926673 RMS(Int)= 0.02981591 Iteration 2 RMS(Cart)= 0.03642840 RMS(Int)= 0.00706442 Iteration 3 RMS(Cart)= 0.00301156 RMS(Int)= 0.00632006 Iteration 4 RMS(Cart)= 0.00001596 RMS(Int)= 0.00632005 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00632005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73343 -0.02370 0.02686 -0.08583 -0.06435 2.66908 R2 2.70651 -0.01852 0.01011 -0.04913 -0.03936 2.66714 R3 2.94433 -0.02794 0.11212 -0.12066 -0.00990 2.93443 R4 2.70336 -0.02066 0.00841 -0.05406 -0.04627 2.65709 R5 2.93345 -0.02543 0.11962 -0.13259 -0.01647 2.91698 R6 2.06855 -0.00251 -0.00567 -0.00373 -0.00940 2.05915 R7 2.60645 0.00287 0.00637 0.00562 0.01264 2.61909 R8 2.60991 0.00124 0.00829 -0.00067 0.00797 2.61788 R9 2.06748 -0.00159 -0.00627 -0.00092 -0.00720 2.06028 R10 2.65169 -0.00333 -0.01288 0.00504 -0.00684 2.64485 R11 2.06770 -0.00194 -0.00577 -0.00212 -0.00789 2.05981 R12 2.06598 -0.00182 -0.00667 -0.00143 -0.00810 2.05788 R13 2.84388 0.07172 0.08929 0.03028 0.12353 2.96741 R14 3.00432 -0.03918 0.10095 -0.15448 -0.05354 2.95077 R15 2.97308 -0.06046 -0.09653 -0.09048 -0.18701 2.78607 R16 3.12027 0.07627 0.20480 -0.00582 0.20323 3.32350 R17 2.09118 -0.00509 0.03654 -0.03098 0.00556 2.09674 R18 2.16418 -0.00260 0.07509 -0.04527 0.02983 2.19401 R19 2.07426 -0.00531 0.02760 -0.02727 0.00033 2.07459 R20 2.23808 -0.00667 0.11412 -0.07268 0.04145 2.27952 A1 2.08156 0.00496 0.00072 0.00975 0.01089 2.09245 A2 2.16950 0.00262 -0.01244 0.00644 -0.00943 2.16007 A3 1.97253 -0.00757 0.01502 -0.01277 0.00602 1.97855 A4 2.03270 0.00254 -0.02364 0.02988 0.00897 2.04168 A5 2.05888 0.02093 0.05317 0.01612 0.06351 2.12239 A6 2.12850 -0.02288 -0.02734 -0.03729 -0.06081 2.06769 A7 2.06787 -0.00007 -0.00138 0.00193 0.00119 2.06906 A8 2.12235 0.00014 0.00998 -0.00764 0.00103 2.12338 A9 2.09297 -0.00007 -0.00860 0.00571 -0.00223 2.09074 A10 2.14017 0.00243 0.01894 -0.01159 0.00537 2.14555 A11 2.05531 -0.00103 -0.00757 0.00567 -0.00103 2.05428 A12 2.08765 -0.00143 -0.01141 0.00577 -0.00476 2.08289 A13 2.10219 -0.00496 0.00072 -0.01372 -0.01324 2.08895 A14 2.10449 0.00116 -0.00064 0.00119 0.00067 2.10517 A15 2.07649 0.00380 -0.00008 0.01252 0.01255 2.08905 A16 2.08737 -0.00513 -0.00673 -0.00680 -0.01345 2.07392 A17 2.11292 0.00154 0.00349 -0.00116 0.00225 2.11517 A18 2.08289 0.00359 0.00324 0.00794 0.01112 2.09401 A19 2.21940 0.01542 0.06805 0.01743 0.07612 2.29552 A20 1.87744 0.00907 0.00979 0.00798 0.01357 1.89101 A21 1.92638 -0.04100 -0.05812 -0.05350 -0.10867 1.81771 A22 1.83918 -0.00626 -0.00750 -0.03500 -0.04086 1.79832 A23 1.85818 0.00678 -0.01018 0.05644 0.04340 1.90159 A24 1.66087 0.03083 0.13822 0.12740 0.27447 1.93534 A25 2.31329 -0.02314 -0.02036 -0.11892 -0.14667 2.16662 A26 1.28509 0.01488 0.09820 0.07812 0.20302 1.48811 A27 1.76298 -0.00462 -0.07758 0.03780 -0.01786 1.74513 A28 1.90656 0.01518 0.05109 0.05407 0.09680 2.00335 A29 2.06070 -0.01511 -0.05956 -0.04717 -0.10655 1.95415 A30 1.71102 0.00964 0.02309 0.03768 0.04072 1.75174 A31 2.18629 -0.00889 -0.02295 -0.04626 -0.07269 2.11359 A32 1.64190 0.01571 0.10584 0.05427 0.15385 1.79574 A33 1.82470 -0.00543 -0.04515 -0.00699 -0.04731 1.77739 A34 3.51906 0.03761 0.12804 0.18384 0.31787 3.83693 A35 2.91928 -0.03680 -0.14556 -0.26683 -0.40948 2.50980 D1 0.00627 0.00393 0.00335 0.02253 0.02511 0.03139 D2 2.78156 0.00050 0.00345 0.03858 0.04705 2.82861 D3 -2.74528 0.00547 -0.01035 0.01446 -0.00071 -2.74599 D4 0.03001 0.00204 -0.01025 0.03051 0.02123 0.05124 D5 3.13786 -0.00084 -0.00186 -0.00586 -0.00824 3.12962 D6 -0.00370 -0.00221 -0.00201 -0.01078 -0.01273 -0.01644 D7 -0.35200 -0.00038 0.00465 0.00483 0.01156 -0.34044 D8 2.78962 -0.00176 0.00450 -0.00009 0.00707 2.79669 D9 -0.70811 0.01137 0.05988 0.05019 0.11822 -0.58989 D10 1.93668 -0.00607 -0.00411 -0.03056 -0.02902 1.90766 D11 -2.40449 -0.01191 -0.06672 -0.03217 -0.09699 -2.50147 D12 2.80217 0.01051 0.04935 0.03840 0.09265 2.89482 D13 -0.83622 -0.00694 -0.01464 -0.04236 -0.05460 -0.89082 D14 1.10580 -0.01278 -0.07725 -0.04397 -0.12256 0.98323 D15 -0.00420 -0.00300 -0.00221 -0.01953 -0.02065 -0.02485 D16 -3.13463 0.00013 0.00375 -0.00301 0.00130 -3.13333 D17 -2.76372 -0.00960 -0.02046 -0.04913 -0.06950 -2.83322 D18 0.38903 -0.00648 -0.01450 -0.03261 -0.04755 0.34148 D19 0.62707 -0.00606 -0.05919 -0.07037 -0.13432 0.49275 D20 -2.29221 0.03074 0.08637 0.19646 0.27515 -2.01706 D21 2.06987 0.01617 0.06478 0.06527 0.12134 2.19122 D22 -2.90205 -0.00337 -0.05682 -0.03772 -0.09611 -2.99816 D23 0.46185 0.03343 0.08874 0.22911 0.31337 0.77522 D24 -1.45924 0.01885 0.06714 0.09792 0.15956 -1.29969 D25 -0.00137 -0.00071 -0.00076 -0.00546 -0.00568 -0.00705 D26 -3.14025 0.00087 0.00075 0.00415 0.00473 -3.13551 D27 3.14025 -0.00210 -0.00091 -0.01045 -0.01023 3.13002 D28 0.00137 -0.00052 0.00060 -0.00083 0.00018 0.00156 D29 -0.00075 0.00018 -0.00047 0.00388 0.00281 0.00206 D30 -3.13959 0.00107 0.00121 0.00621 0.00688 -3.13271 D31 3.12949 -0.00300 -0.00653 -0.01294 -0.01945 3.11003 D32 -0.00935 -0.00210 -0.00485 -0.01060 -0.01539 -0.02475 D33 0.00364 0.00173 0.00202 0.00907 0.01060 0.01424 D34 -3.14062 0.00018 0.00054 -0.00040 0.00030 -3.14032 D35 -3.14066 0.00085 0.00037 0.00675 0.00655 -3.13410 D36 -0.00174 -0.00071 -0.00111 -0.00271 -0.00374 -0.00548 D37 2.04865 -0.01016 -0.00855 -0.03759 -0.04925 1.99940 D38 0.05069 0.01344 0.02616 0.02715 0.04302 0.09371 D39 -0.69051 0.01092 0.05812 0.05615 0.11463 -0.57588 D40 -2.96628 0.03410 0.06916 0.17796 0.21683 -2.74945 D41 0.61471 -0.02331 -0.06421 -0.08101 -0.14200 0.47271 D42 -1.98579 -0.00291 0.01500 0.00396 0.02492 -1.96087 D43 2.35964 -0.00523 -0.00392 -0.01364 -0.00200 2.35764 D44 -1.40733 -0.01062 -0.04113 -0.04528 -0.09308 -1.50041 D45 2.27536 0.00979 0.03808 0.03969 0.07384 2.34920 D46 0.33760 0.00747 0.01916 0.02209 0.04691 0.38452 Item Value Threshold Converged? Maximum Force 0.076275 0.000450 NO RMS Force 0.018262 0.000300 NO Maximum Displacement 0.517053 0.001800 NO RMS Displacement 0.128114 0.001200 NO Predicted change in Energy=-9.876769D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.314779 0.325284 0.661846 2 6 0 -4.262514 1.372304 0.640280 3 1 0 -1.223729 -0.199344 0.701981 4 6 0 -1.935656 0.625111 0.673918 5 6 0 -3.761590 2.685255 0.592588 6 6 0 -2.406917 2.975039 0.595758 7 6 0 -1.475035 1.931988 0.645775 8 1 0 -4.482779 3.502849 0.583493 9 1 0 -2.060109 4.007973 0.566052 10 1 0 -0.409023 2.154443 0.649688 11 8 0 -6.111532 -0.348301 0.555000 12 16 0 -5.264022 -1.670233 0.550495 13 8 0 -5.172247 -2.167369 1.935439 14 6 0 -5.728135 1.128260 0.221829 15 1 0 -5.971549 1.682458 -0.708071 16 1 0 -6.647237 1.412183 0.871909 17 6 0 -3.624907 -1.128837 0.213905 18 1 0 -3.126673 -1.382556 -0.730876 19 1 0 -2.967576 -1.747365 1.014172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412416 0.000000 3 H 2.156232 3.421710 0.000000 4 C 1.411391 2.444115 1.089658 0.000000 5 C 2.402894 1.406072 3.843647 2.754060 0.000000 6 C 2.801747 2.452342 3.389385 2.397991 1.385325 7 C 2.442624 2.843117 2.146832 1.385962 2.408023 8 H 3.386338 2.142653 4.933730 3.844138 1.090255 9 H 3.891731 3.435527 4.291797 3.386868 2.155302 10 H 3.433568 3.932076 2.491344 2.161030 3.394810 11 O 2.878708 2.527177 4.892281 4.289477 3.837460 12 S 2.791780 3.204390 4.302375 4.044980 4.607531 13 O 3.359396 3.877414 4.580975 4.457006 5.228877 14 C 2.581216 1.543601 4.720461 3.852329 2.535546 15 H 3.282838 2.198874 5.298228 4.395033 2.753404 16 H 3.511517 2.396278 5.660419 4.780971 3.166337 17 C 1.552835 2.616112 2.620655 2.478208 3.835280 18 H 2.211736 3.280162 2.659749 2.724462 4.324553 19 H 2.130858 3.398382 2.352623 2.609459 4.522866 6 7 8 9 10 6 C 0.000000 7 C 1.399594 0.000000 8 H 2.141947 3.393820 0.000000 9 H 1.090004 2.158328 2.474830 0.000000 10 H 2.160525 1.088983 4.291628 2.483678 0.000000 11 O 4.976989 5.167694 4.181507 5.949056 6.228266 12 S 5.453774 5.228909 5.231846 6.519763 6.181343 13 O 5.990505 5.668980 5.869795 7.049501 6.558926 14 C 3.818495 4.349088 2.705621 4.676072 5.434065 15 H 4.009655 4.702532 2.682983 4.725544 5.745257 16 H 4.527593 5.203173 3.023070 5.279528 6.286148 17 C 4.297803 3.765250 4.724940 5.381395 4.616464 18 H 4.611577 3.950857 5.237726 5.646005 4.669255 19 H 4.773941 3.987610 5.481431 5.843648 4.680080 11 12 13 14 15 11 O 0.000000 12 S 1.570285 0.000000 13 O 2.469185 1.474326 0.000000 14 C 1.561483 2.855693 3.755881 0.000000 15 H 2.395606 3.650359 4.737953 1.109549 0.000000 16 H 1.867274 3.393799 4.014957 1.161019 1.739522 17 C 2.628476 1.758721 2.537023 3.085144 3.776261 18 H 3.410652 2.508571 3.451020 3.738910 4.181884 19 H 3.471697 2.344059 2.426048 4.064199 4.873773 16 17 18 19 16 H 0.000000 17 C 4.003027 0.000000 18 H 4.772196 1.097826 0.000000 19 H 4.852102 1.206271 1.789858 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537592 -0.571461 -0.017457 2 6 0 0.780965 0.812568 0.124502 3 1 0 1.406364 -2.541229 -0.138225 4 6 0 1.619745 -1.477274 -0.039113 5 6 0 2.124751 1.219535 0.199711 6 6 0 3.184508 0.327843 0.169287 7 6 0 2.932856 -1.044337 0.056783 8 1 0 2.325932 2.284592 0.317332 9 1 0 4.212207 0.684424 0.238515 10 1 0 3.762318 -1.749559 0.033625 11 8 0 -1.703702 1.234507 -0.062626 12 16 0 -2.223468 -0.234544 -0.256348 13 8 0 -2.639569 -0.756710 1.058125 14 6 0 -0.286580 1.863873 -0.246724 15 1 0 0.054645 2.491381 -1.095781 16 1 0 -0.665605 2.690518 0.475054 17 6 0 -0.771094 -1.161291 -0.609689 18 1 0 -0.609466 -1.606520 -1.600077 19 1 0 -0.901181 -2.140005 0.083338 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1970560 0.7052340 0.5706222 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 339.7648511768 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006097 0.002775 0.000308 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.882812393729E-02 A.U. after 18 cycles NFock= 17 Conv=0.86D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012375607 -0.019865054 -0.039222922 2 6 -0.017527975 -0.016711010 -0.026107240 3 1 0.001323401 0.000274974 -0.000629942 4 6 -0.000631657 -0.006194884 0.007870398 5 6 -0.016443292 0.004578884 0.009879649 6 6 0.004469066 0.003180517 0.003259616 7 6 0.000851942 0.002675008 0.002249660 8 1 -0.000172088 0.002021024 -0.001743684 9 1 -0.000970671 -0.000164086 -0.000770949 10 1 0.000001105 -0.000974777 -0.000286026 11 8 -0.014473157 0.083415096 -0.041600188 12 16 0.001408355 -0.036597265 0.003601719 13 8 0.000267494 -0.002232562 -0.000567490 14 6 -0.004060087 -0.028158828 0.062720468 15 1 0.003969381 -0.031465397 -0.006204356 16 1 0.027018794 0.011705969 -0.000738902 17 6 0.053429814 0.019603724 0.053690967 18 1 -0.010275550 0.003949563 -0.001461844 19 1 -0.015809269 0.010959105 -0.023938936 ------------------------------------------------------------------- Cartesian Forces: Max 0.083415096 RMS 0.022167935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057646559 RMS 0.011214633 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.04D-01 DEPred=-9.88D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 8.4853D-01 3.0037D+00 Trust test= 1.05D+00 RLast= 1.00D+00 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01709 0.01829 0.01913 0.02013 0.02040 Eigenvalues --- 0.02084 0.02128 0.02157 0.02204 0.02295 Eigenvalues --- 0.02588 0.04195 0.05729 0.06405 0.07799 Eigenvalues --- 0.08554 0.09479 0.11494 0.11654 0.13324 Eigenvalues --- 0.15985 0.15995 0.15999 0.16004 0.17437 Eigenvalues --- 0.20774 0.21141 0.22002 0.22051 0.22512 Eigenvalues --- 0.23666 0.31479 0.33645 0.33658 0.33687 Eigenvalues --- 0.33695 0.36500 0.37229 0.37232 0.37388 Eigenvalues --- 0.37650 0.38325 0.39394 0.39748 0.42156 Eigenvalues --- 0.43004 0.48415 0.49782 0.50713 0.57353 Eigenvalues --- 1.05649 RFO step: Lambda=-4.46903922D-02 EMin= 1.70905778D-02 Quartic linear search produced a step of 0.56277. Iteration 1 RMS(Cart)= 0.09419077 RMS(Int)= 0.02363173 Iteration 2 RMS(Cart)= 0.02431756 RMS(Int)= 0.00728402 Iteration 3 RMS(Cart)= 0.00132683 RMS(Int)= 0.00714776 Iteration 4 RMS(Cart)= 0.00000848 RMS(Int)= 0.00714776 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00714776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66908 -0.00548 -0.03621 0.01661 -0.02197 2.64711 R2 2.66714 0.00040 -0.02215 0.02734 0.00536 2.67250 R3 2.93443 -0.03288 -0.00557 -0.06471 -0.07190 2.86254 R4 2.65709 0.00132 -0.02604 0.03216 0.00587 2.66296 R5 2.91698 -0.03731 -0.00927 -0.08059 -0.09117 2.82582 R6 2.05915 0.00064 -0.00529 0.00625 0.00096 2.06012 R7 2.61909 0.00449 0.00711 0.00857 0.01600 2.63509 R8 2.61788 0.00434 0.00448 0.01002 0.01438 2.63227 R9 2.06028 0.00164 -0.00405 0.00841 0.00436 2.06464 R10 2.64485 0.00301 -0.00385 0.01302 0.00931 2.65415 R11 2.05981 -0.00044 -0.00444 0.00121 -0.00323 2.05658 R12 2.05788 -0.00020 -0.00456 0.00193 -0.00263 2.05525 R13 2.96741 0.03620 0.06952 -0.00002 0.07140 3.03881 R14 2.95077 -0.05765 -0.03013 -0.15251 -0.18433 2.76644 R15 2.78607 0.00024 -0.10524 0.08319 -0.02205 2.76402 R16 3.32350 0.01740 0.11437 -0.03382 0.08432 3.40782 R17 2.09674 -0.01139 0.00313 -0.02986 -0.02673 2.07002 R18 2.19401 -0.01894 0.01679 -0.05747 -0.04068 2.15332 R19 2.07459 -0.00432 0.00019 -0.00549 -0.00530 2.06929 R20 2.27952 -0.03012 0.02332 -0.08946 -0.06613 2.21339 A1 2.09245 0.00001 0.00613 -0.01225 -0.00741 2.08504 A2 2.16007 -0.00089 -0.00530 -0.00472 -0.01393 2.14614 A3 1.97855 0.00150 0.00339 0.03535 0.04255 2.02110 A4 2.04168 0.00514 0.00505 0.02379 0.03097 2.07264 A5 2.12239 0.00520 0.03574 -0.00678 0.02523 2.14762 A6 2.06769 -0.00886 -0.03422 0.00779 -0.02955 2.03813 A7 2.06906 0.00212 0.00067 0.01426 0.01490 2.08396 A8 2.12338 -0.00180 0.00058 -0.01000 -0.00936 2.11402 A9 2.09074 -0.00032 -0.00126 -0.00426 -0.00554 2.08520 A10 2.14555 -0.00355 0.00302 -0.02414 -0.02200 2.12355 A11 2.05428 0.00311 -0.00058 0.02106 0.02076 2.07504 A12 2.08289 0.00038 -0.00268 0.00287 0.00061 2.08350 A13 2.08895 -0.00118 -0.00745 0.00456 -0.00331 2.08564 A14 2.10517 -0.00032 0.00038 -0.00444 -0.00385 2.10132 A15 2.08905 0.00150 0.00706 -0.00013 0.00714 2.09619 A16 2.07392 0.00128 -0.00757 0.01764 0.01013 2.08406 A17 2.11517 -0.00162 0.00127 -0.01231 -0.01109 2.10408 A18 2.09401 0.00033 0.00626 -0.00534 0.00088 2.09489 A19 2.29552 -0.00295 0.04284 -0.04757 -0.01641 2.27911 A20 1.89101 0.00279 0.00764 0.00419 0.01050 1.90151 A21 1.81771 -0.01250 -0.06115 0.04297 -0.01631 1.80140 A22 1.79832 0.00200 -0.02299 0.03910 0.01978 1.81810 A23 1.90159 0.01533 0.02443 0.08372 0.10499 2.00658 A24 1.93534 0.00353 0.15446 -0.01932 0.14432 2.07966 A25 2.16662 -0.01727 -0.08254 -0.05492 -0.14539 2.02123 A26 1.48811 0.00735 0.11425 0.06113 0.20196 1.69007 A27 1.74513 0.01003 -0.01005 0.06921 0.08211 1.82724 A28 2.00335 0.00384 0.05447 -0.00400 0.03771 2.04106 A29 1.95415 -0.00272 -0.05996 0.00788 -0.05236 1.90179 A30 1.75174 0.00825 0.02292 0.06251 0.07276 1.82450 A31 2.11359 -0.00826 -0.04091 -0.04688 -0.08746 2.02613 A32 1.79574 0.00209 0.08658 -0.01667 0.06239 1.85813 A33 1.77739 0.00102 -0.02663 0.02474 0.00336 1.78075 A34 3.83693 0.01886 0.17889 0.06441 0.24931 4.08624 A35 2.50980 -0.01719 -0.23044 -0.15276 -0.38231 2.12750 D1 0.03139 0.00333 0.01413 0.01695 0.02733 0.05872 D2 2.82861 0.00639 0.02648 0.09894 0.12645 2.95506 D3 -2.74599 0.00091 -0.00040 -0.05210 -0.06106 -2.80705 D4 0.05124 0.00397 0.01195 0.02990 0.03805 0.08929 D5 3.12962 -0.00106 -0.00464 -0.01537 -0.02021 3.10941 D6 -0.01644 -0.00206 -0.00717 -0.01457 -0.01956 -0.03600 D7 -0.34044 0.00068 0.00651 0.04007 0.05166 -0.28878 D8 2.79669 -0.00031 0.00398 0.04087 0.05230 2.84899 D9 -0.58989 0.00809 0.06653 0.05375 0.12356 -0.46633 D10 1.90766 -0.00452 -0.01633 -0.02050 -0.03296 1.87470 D11 -2.50147 -0.00028 -0.05458 0.03981 -0.01389 -2.51537 D12 2.89482 0.00605 0.05214 -0.00297 0.04696 2.94178 D13 -0.89082 -0.00656 -0.03073 -0.07723 -0.10956 -1.00038 D14 0.98323 -0.00232 -0.06898 -0.01692 -0.09050 0.89274 D15 -0.02485 -0.00235 -0.01162 -0.00846 -0.01674 -0.04159 D16 -3.13333 -0.00038 0.00073 -0.00112 0.00071 -3.13262 D17 -2.83322 -0.00807 -0.03911 -0.08468 -0.11998 -2.95320 D18 0.34148 -0.00610 -0.02676 -0.07735 -0.10253 0.23895 D19 0.49275 -0.00342 -0.07559 -0.06274 -0.14495 0.34780 D20 -2.01706 0.01377 0.15485 0.09003 0.23736 -1.77970 D21 2.19122 0.00969 0.06829 0.05286 0.10743 2.29865 D22 -2.99816 0.00238 -0.05409 0.02341 -0.03639 -3.03454 D23 0.77522 0.01957 0.17636 0.17617 0.34592 1.12114 D24 -1.29969 0.01550 0.08979 0.13900 0.21600 -1.08369 D25 -0.00705 -0.00028 -0.00320 0.00324 0.00102 -0.00603 D26 -3.13551 0.00075 0.00266 0.00492 0.00669 -3.12882 D27 3.13002 -0.00128 -0.00576 0.00410 0.00171 3.13173 D28 0.00156 -0.00025 0.00010 0.00577 0.00739 0.00895 D29 0.00206 0.00002 0.00158 -0.00296 -0.00221 -0.00015 D30 -3.13271 0.00053 0.00387 -0.00221 0.00016 -3.13255 D31 3.11003 -0.00194 -0.01095 -0.01009 -0.01938 3.09065 D32 -0.02475 -0.00142 -0.00866 -0.00934 -0.01701 -0.04175 D33 0.01424 0.00127 0.00596 0.00557 0.00977 0.02401 D34 -3.14032 0.00024 0.00017 0.00386 0.00403 -3.13629 D35 -3.13410 0.00075 0.00369 0.00480 0.00735 -3.12675 D36 -0.00548 -0.00028 -0.00211 0.00309 0.00161 -0.00386 D37 1.99940 -0.00026 -0.02772 0.01655 -0.01529 1.98411 D38 0.09371 0.00192 0.02421 -0.04773 -0.03419 0.05952 D39 -0.57588 0.00630 0.06451 0.09297 0.16298 -0.41290 D40 -2.74945 0.01998 0.12202 0.11815 0.19594 -2.55351 D41 0.47271 -0.00973 -0.07991 -0.03219 -0.10789 0.36482 D42 -1.96087 0.00133 0.01402 0.02553 0.04096 -1.91991 D43 2.35764 0.00259 -0.00113 0.02997 0.03782 2.39546 D44 -1.50041 -0.00904 -0.05238 -0.06676 -0.12067 -1.62108 D45 2.34920 0.00202 0.04155 -0.00903 0.02818 2.37738 D46 0.38452 0.00328 0.02640 -0.00460 0.02504 0.40956 Item Value Threshold Converged? Maximum Force 0.057647 0.000450 NO RMS Force 0.011215 0.000300 NO Maximum Displacement 0.631575 0.001800 NO RMS Displacement 0.109545 0.001200 NO Predicted change in Energy=-4.770398D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.280924 0.313388 0.627886 2 6 0 -4.228217 1.344857 0.597592 3 1 0 -1.169614 -0.169017 0.737175 4 6 0 -1.904683 0.634237 0.683105 5 6 0 -3.776561 2.678871 0.550728 6 6 0 -2.419958 2.993253 0.583271 7 6 0 -1.472325 1.959820 0.664997 8 1 0 -4.513406 3.485421 0.535605 9 1 0 -2.094421 4.031316 0.554403 10 1 0 -0.411075 2.195707 0.695929 11 8 0 -6.134102 -0.263289 0.503716 12 16 0 -5.318396 -1.649011 0.486781 13 8 0 -5.338244 -2.228261 1.829705 14 6 0 -5.676804 1.113479 0.307496 15 1 0 -6.065576 1.348243 -0.689327 16 1 0 -6.411417 1.604223 1.027185 17 6 0 -3.609761 -1.118771 0.259955 18 1 0 -3.158877 -1.349265 -0.710946 19 1 0 -2.961647 -1.766059 0.989923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400789 0.000000 3 H 2.168476 3.415604 0.000000 4 C 1.414226 2.431276 1.090168 0.000000 5 C 2.418082 1.409178 3.865411 2.775244 0.000000 6 C 2.815125 2.446879 3.403968 2.416698 1.392935 7 C 2.446047 2.824476 2.151462 1.394428 2.416526 8 H 3.404309 2.160368 4.957468 3.867356 1.092563 9 H 3.903355 3.431037 4.304820 3.404807 2.158406 10 H 3.432753 3.912058 2.483748 2.160837 3.403091 11 O 2.913520 2.495464 4.970868 4.327322 3.770479 12 S 2.832351 3.188105 4.411969 4.111594 4.594769 13 O 3.483808 3.939218 4.776147 4.614969 5.306089 14 C 2.546181 1.495358 4.705761 3.820950 2.473972 15 H 3.249656 2.243225 5.320473 4.439190 2.923679 16 H 3.409646 2.240131 5.541208 4.622761 2.885195 17 C 1.514789 2.562411 2.661595 2.481811 3.812408 18 H 2.138173 3.180260 2.728958 2.729591 4.266056 19 H 2.134738 3.381704 2.413670 2.640593 4.540306 6 7 8 9 10 6 C 0.000000 7 C 1.404518 0.000000 8 H 2.151053 3.404758 0.000000 9 H 1.088293 2.165718 2.479888 0.000000 10 H 2.164343 1.087590 4.303277 2.494623 0.000000 11 O 4.940269 5.167241 4.084177 5.896204 6.231906 12 S 5.473652 5.277090 5.197383 6.531822 6.237580 13 O 6.110172 5.817379 5.916183 7.164572 6.718180 14 C 3.770497 4.303690 2.651723 4.626900 5.389806 15 H 4.197154 4.827647 2.911567 4.951345 5.883071 16 H 4.249496 4.965105 2.717169 4.975014 6.038518 17 C 4.292891 3.769670 4.700122 5.376463 4.626817 18 H 4.591129 3.960773 5.173280 5.628928 4.700697 19 H 4.807270 4.025646 5.494761 5.878037 4.720958 11 12 13 14 15 11 O 0.000000 12 S 1.608070 0.000000 13 O 2.500551 1.462659 0.000000 14 C 1.463938 2.791407 3.687679 0.000000 15 H 2.006261 3.305305 4.434627 1.095406 0.000000 16 H 1.959215 3.474229 4.060009 1.139490 1.769617 17 C 2.676484 1.803340 2.585099 3.042675 3.608092 18 H 3.392154 2.487552 3.460807 3.666373 3.965592 19 H 3.543894 2.412699 2.562632 4.016158 4.706712 16 17 18 19 16 H 0.000000 17 C 3.981535 0.000000 18 H 4.724744 1.095021 0.000000 19 H 4.822977 1.171276 1.762263 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.564427 -0.612105 -0.031846 2 6 0 0.776107 0.767972 0.081240 3 1 0 1.504839 -2.565766 -0.065364 4 6 0 1.672794 -1.490157 -0.007719 5 6 0 2.099555 1.247863 0.144272 6 6 0 3.191685 0.383272 0.146110 7 6 0 2.976222 -1.003228 0.083950 8 1 0 2.267097 2.323157 0.241041 9 1 0 4.204942 0.776153 0.203882 10 1 0 3.822494 -1.686340 0.089851 11 8 0 -1.664041 1.264041 -0.082877 12 16 0 -2.231598 -0.228671 -0.271506 13 8 0 -2.759343 -0.701364 1.008110 14 6 0 -0.296619 1.780395 -0.164426 15 1 0 -0.309361 2.324448 -1.115088 16 1 0 -0.408762 2.587559 0.632035 17 6 0 -0.738692 -1.208637 -0.522375 18 1 0 -0.589451 -1.609373 -1.530448 19 1 0 -0.872031 -2.184768 0.111088 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2592319 0.6952207 0.5637712 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 340.0804022458 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.006954 0.001565 -0.002137 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.555053510573E-01 A.U. after 18 cycles NFock= 17 Conv=0.37D-08 -V/T= 0.9984 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001917688 -0.011369956 -0.022398087 2 6 -0.002120307 0.001384732 -0.020130319 3 1 -0.000300989 0.000533032 -0.000652180 4 6 0.000087645 0.002125766 0.005813430 5 6 -0.002531894 0.003798329 0.010327861 6 6 -0.000341813 -0.003003787 0.002438522 7 6 -0.004881869 -0.001646113 0.000636970 8 1 0.000847449 -0.000355137 -0.002145305 9 1 -0.000216388 -0.000278864 -0.000604346 10 1 0.000274473 -0.000337233 0.000086707 11 8 -0.010006556 0.032338880 -0.009743336 12 16 0.009076844 -0.016044247 0.000793143 13 8 0.000744152 -0.002766322 0.002497025 14 6 -0.021446663 -0.022011570 0.028337171 15 1 0.009339863 0.002975875 -0.007043913 16 1 0.013879373 0.002075425 -0.003690860 17 6 0.031065548 0.005180114 0.034857027 18 1 -0.007032841 -0.000849928 -0.005291908 19 1 -0.014518337 0.008251001 -0.014087603 ------------------------------------------------------------------- Cartesian Forces: Max 0.034857027 RMS 0.011640045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021400527 RMS 0.004982827 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.67D-02 DEPred=-4.77D-02 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 9.23D-01 DXNew= 1.4270D+00 2.7688D+00 Trust test= 9.78D-01 RLast= 9.23D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01622 0.01724 0.01789 0.01973 0.02017 Eigenvalues --- 0.02021 0.02125 0.02155 0.02203 0.02290 Eigenvalues --- 0.03089 0.04145 0.05485 0.06216 0.08259 Eigenvalues --- 0.08661 0.09783 0.11427 0.12210 0.12969 Eigenvalues --- 0.15978 0.15993 0.15999 0.16004 0.17312 Eigenvalues --- 0.21690 0.22004 0.22068 0.22450 0.22745 Eigenvalues --- 0.24102 0.31109 0.33645 0.33666 0.33687 Eigenvalues --- 0.33702 0.36506 0.37210 0.37274 0.37427 Eigenvalues --- 0.37691 0.38279 0.39478 0.39812 0.42042 Eigenvalues --- 0.42895 0.44490 0.48442 0.50144 0.56993 Eigenvalues --- 1.04757 RFO step: Lambda=-1.46306444D-02 EMin= 1.62210496D-02 Quartic linear search produced a step of 0.21173. Iteration 1 RMS(Cart)= 0.06353654 RMS(Int)= 0.00468091 Iteration 2 RMS(Cart)= 0.00497969 RMS(Int)= 0.00241787 Iteration 3 RMS(Cart)= 0.00001585 RMS(Int)= 0.00241783 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00241783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64711 0.00180 -0.00465 -0.00246 -0.00499 2.64212 R2 2.67250 -0.00250 0.00113 -0.00999 -0.00809 2.66441 R3 2.86254 -0.01474 -0.01522 -0.03272 -0.04726 2.81528 R4 2.66296 -0.00027 0.00124 -0.00436 -0.00266 2.66030 R5 2.82582 -0.00732 -0.01930 -0.00636 -0.02540 2.80041 R6 2.06012 -0.00063 0.00020 -0.00355 -0.00335 2.05677 R7 2.63509 -0.00397 0.00339 -0.00787 -0.00495 2.63014 R8 2.63227 -0.00304 0.00304 -0.00543 -0.00310 2.62916 R9 2.06464 -0.00080 0.00092 -0.00427 -0.00335 2.06129 R10 2.65415 -0.00250 0.00197 -0.00759 -0.00685 2.64731 R11 2.05658 -0.00031 -0.00068 -0.00212 -0.00280 2.05377 R12 2.05525 0.00020 -0.00056 -0.00054 -0.00110 2.05415 R13 3.03881 0.02140 0.01512 0.03723 0.05114 3.08996 R14 2.76644 -0.01607 -0.03903 -0.03361 -0.07449 2.69196 R15 2.76402 0.00338 -0.00467 -0.01392 -0.01858 2.74544 R16 3.40782 0.00367 0.01785 0.03265 0.05151 3.45933 R17 2.07002 0.00373 -0.00566 0.01733 0.01167 2.08169 R18 2.15332 -0.01039 -0.00861 -0.01879 -0.02741 2.12592 R19 2.06929 0.00198 -0.00112 0.00931 0.00819 2.07748 R20 2.21339 -0.02137 -0.01400 -0.04615 -0.06015 2.15324 A1 2.08504 -0.00170 -0.00157 -0.00089 -0.00470 2.08034 A2 2.14614 0.00116 -0.00295 0.00616 -0.00008 2.14606 A3 2.02110 0.00146 0.00901 0.02731 0.03056 2.05166 A4 2.07264 0.00134 0.00656 0.00692 0.01310 2.08574 A5 2.14762 0.00246 0.00534 0.02407 0.02731 2.17493 A6 2.03813 -0.00295 -0.00626 -0.00764 -0.02049 2.01764 A7 2.08396 0.00017 0.00315 0.00253 0.00471 2.08866 A8 2.11402 -0.00009 -0.00198 -0.00396 -0.00412 2.10990 A9 2.08520 -0.00008 -0.00117 0.00149 -0.00072 2.08448 A10 2.12355 -0.00198 -0.00466 -0.00850 -0.01198 2.11157 A11 2.07504 0.00147 0.00439 0.00720 0.01089 2.08593 A12 2.08350 0.00052 0.00013 0.00229 0.00180 2.08531 A13 2.08564 0.00053 -0.00070 0.00199 0.00083 2.08647 A14 2.10132 -0.00042 -0.00081 -0.00193 -0.00253 2.09879 A15 2.09619 -0.00011 0.00151 -0.00001 0.00172 2.09791 A16 2.08406 0.00189 0.00215 0.00564 0.00756 2.09162 A17 2.10408 -0.00135 -0.00235 -0.00513 -0.00742 2.09666 A18 2.09489 -0.00053 0.00019 -0.00023 0.00001 2.09490 A19 2.27911 -0.00662 -0.00347 -0.00378 -0.01183 2.26727 A20 1.90151 0.00146 0.00222 0.01340 0.01509 1.91659 A21 1.80140 -0.00011 -0.00345 0.00646 0.00271 1.80411 A22 1.81810 0.00004 0.00419 -0.00129 0.00325 1.82134 A23 2.00658 0.00490 0.02223 0.00100 0.02527 2.03185 A24 2.07966 -0.01158 0.03056 -0.09586 -0.06781 2.01185 A25 2.02123 -0.00682 -0.03078 -0.07555 -0.11265 1.90858 A26 1.69007 0.00404 0.04276 0.06757 0.11571 1.80577 A27 1.82724 0.00809 0.01739 0.01733 0.02898 1.85622 A28 2.04106 -0.00002 0.00798 -0.00085 0.00479 2.04585 A29 1.90179 0.00260 -0.01109 0.00628 -0.00782 1.89397 A30 1.82450 0.00536 0.01541 0.04735 0.06099 1.88549 A31 2.02613 -0.00614 -0.01852 -0.06093 -0.07870 1.94743 A32 1.85813 -0.00253 0.01321 0.00793 0.01714 1.87527 A33 1.78075 0.00213 0.00071 0.01607 0.01772 1.79847 A34 4.08624 -0.00668 0.05279 -0.09485 -0.04254 4.04370 A35 2.12750 0.00247 -0.08095 0.11283 0.02853 2.15602 D1 0.05872 0.00009 0.00579 -0.02354 -0.02053 0.03819 D2 2.95506 0.00382 0.02677 0.08886 0.11401 3.06907 D3 -2.80705 -0.00411 -0.01293 -0.17015 -0.18494 -2.99199 D4 0.08929 -0.00038 0.00806 -0.05775 -0.05040 0.03889 D5 3.10941 -0.00078 -0.00428 -0.01851 -0.02266 3.08675 D6 -0.03600 -0.00047 -0.00414 0.00168 -0.00070 -0.03670 D7 -0.28878 0.00313 0.01094 0.11499 0.12853 -0.16025 D8 2.84899 0.00343 0.01107 0.13518 0.15049 2.99948 D9 -0.46633 0.00323 0.02616 0.07822 0.10271 -0.36362 D10 1.87470 -0.00320 -0.00698 -0.00649 -0.01344 1.86126 D11 -2.51537 0.00262 -0.00294 0.03530 0.03181 -2.48356 D12 2.94178 -0.00037 0.00994 -0.05945 -0.05412 2.88766 D13 -1.00038 -0.00679 -0.02320 -0.14417 -0.17027 -1.17065 D14 0.89274 -0.00098 -0.01916 -0.10238 -0.12502 0.76772 D15 -0.04159 0.00038 -0.00354 0.03042 0.02861 -0.01298 D16 -3.13262 0.00006 0.00015 0.00759 0.00782 -3.12480 D17 -2.95320 -0.00384 -0.02540 -0.07929 -0.10037 -3.05357 D18 0.23895 -0.00415 -0.02171 -0.10212 -0.12116 0.11779 D19 0.34780 0.00013 -0.03069 -0.00081 -0.03373 0.31407 D20 -1.77970 -0.00234 0.05026 -0.11364 -0.06225 -1.84195 D21 2.29865 0.00415 0.02275 0.03594 0.05300 2.35165 D22 -3.03454 0.00434 -0.00770 0.11133 0.10019 -2.93435 D23 1.12114 0.00187 0.07324 -0.00151 0.07166 1.19281 D24 -1.08369 0.00836 0.04573 0.14808 0.18692 -0.89677 D25 -0.00603 0.00047 0.00022 0.01480 0.01520 0.00917 D26 -3.12882 0.00015 0.00142 -0.00287 -0.00204 -3.13086 D27 3.13173 0.00077 0.00036 0.03500 0.03712 -3.11433 D28 0.00895 0.00045 0.00156 0.01734 0.01987 0.02882 D29 -0.00015 -0.00044 -0.00047 -0.01430 -0.01457 -0.01471 D30 -3.13255 -0.00048 0.00003 -0.01949 -0.02007 3.13057 D31 3.09065 -0.00010 -0.00410 0.00878 0.00647 3.09712 D32 -0.04175 -0.00014 -0.00360 0.00359 0.00097 -0.04078 D33 0.02401 0.00004 0.00207 -0.00845 -0.00745 0.01656 D34 -3.13629 0.00035 0.00085 0.00907 0.00970 -3.12659 D35 -3.12675 0.00008 0.00156 -0.00329 -0.00197 -3.12872 D36 -0.00386 0.00039 0.00034 0.01423 0.01517 0.01131 D37 1.98411 -0.00071 -0.00324 -0.02489 -0.02867 1.95544 D38 0.05952 -0.00126 -0.00724 -0.03142 -0.03939 0.02014 D39 -0.41290 0.00351 0.03451 0.05684 0.09098 -0.32192 D40 -2.55351 0.00690 0.04149 0.10359 0.13787 -2.41564 D41 0.36482 -0.00212 -0.02284 -0.03069 -0.05274 0.31208 D42 -1.91991 0.00058 0.00867 0.02724 0.03326 -1.88664 D43 2.39546 0.00283 0.00801 0.03430 0.04188 2.43733 D44 -1.62108 -0.00370 -0.02555 -0.04734 -0.07156 -1.69263 D45 2.37738 -0.00100 0.00597 0.01059 0.01445 2.39183 D46 0.40956 0.00126 0.00530 0.01765 0.02306 0.43262 Item Value Threshold Converged? Maximum Force 0.021401 0.000450 NO RMS Force 0.004983 0.000300 NO Maximum Displacement 0.313306 0.001800 NO RMS Displacement 0.064228 0.001200 NO Predicted change in Energy=-1.177030D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.255902 0.293368 0.516150 2 6 0 -4.216306 1.309208 0.493374 3 1 0 -1.143466 -0.148136 0.702056 4 6 0 -1.893492 0.637448 0.631880 5 6 0 -3.803860 2.654418 0.539449 6 6 0 -2.455660 2.987751 0.622765 7 6 0 -1.494637 1.970037 0.679331 8 1 0 -4.553580 3.446716 0.537613 9 1 0 -2.149921 4.030380 0.647304 10 1 0 -0.440080 2.221458 0.758624 11 8 0 -6.145141 -0.234575 0.497952 12 16 0 -5.326984 -1.649643 0.541149 13 8 0 -5.349559 -2.190552 1.889336 14 6 0 -5.667664 1.091069 0.288321 15 1 0 -6.050518 1.376749 -0.704297 16 1 0 -6.245623 1.699216 1.037797 17 6 0 -3.587267 -1.140646 0.285404 18 1 0 -3.224829 -1.426561 -0.712330 19 1 0 -2.941517 -1.768563 0.983302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398151 0.000000 3 H 2.166073 3.407308 0.000000 4 C 1.409946 2.421965 1.088396 0.000000 5 C 2.423913 1.407772 3.867614 2.779607 0.000000 6 C 2.812730 2.436005 3.400283 2.416617 1.391293 7 C 2.437191 2.806912 2.147206 1.391808 2.412561 8 H 3.409990 2.164405 4.957709 3.870006 1.090789 9 H 3.899443 3.420295 4.298366 3.402644 2.154163 10 H 3.421283 3.893897 2.472433 2.153499 3.398603 11 O 2.937134 2.470566 5.006584 4.342221 3.718817 12 S 2.839947 3.160806 4.447723 4.126486 4.565616 13 O 3.526882 3.934627 4.824138 4.639308 5.261664 14 C 2.550456 1.481915 4.709052 3.816829 2.445586 15 H 3.236214 2.191646 5.327500 4.428634 2.868242 16 H 3.344690 2.136967 5.436675 4.498129 2.668889 17 C 1.489780 2.537859 2.670363 2.480028 3.809719 18 H 2.113832 3.149791 2.822575 2.799910 4.307739 19 H 2.137435 3.367164 2.436775 2.647781 4.528068 6 7 8 9 10 6 C 0.000000 7 C 1.400894 0.000000 8 H 2.149226 3.399676 0.000000 9 H 1.086810 2.162276 2.475939 0.000000 10 H 2.160607 1.087010 4.297788 2.491615 0.000000 11 O 4.900126 5.149796 4.010804 5.845848 6.216733 12 S 5.454960 5.273335 5.154711 6.509045 6.238153 13 O 6.065779 5.799572 5.851455 7.104950 6.696814 14 C 3.745161 4.282479 2.617710 4.598145 5.369041 15 H 4.156853 4.798173 2.840409 4.907468 5.859239 16 H 4.024475 4.772181 2.483335 4.728804 5.835666 17 C 4.293950 3.769699 4.694812 5.379261 4.629521 18 H 4.675494 4.057975 5.203534 5.725578 4.819396 19 H 4.794640 4.020323 5.476908 5.862360 4.714651 11 12 13 14 15 11 O 0.000000 12 S 1.635134 0.000000 13 O 2.528783 1.452825 0.000000 14 C 1.424521 2.773353 3.665170 0.000000 15 H 2.012641 3.351669 4.465860 1.101581 0.000000 16 H 2.010243 3.507907 4.081463 1.124986 1.782398 17 C 2.721922 1.830601 2.603952 3.051002 3.658468 18 H 3.378437 2.457648 3.444826 3.647904 3.980343 19 H 3.584953 2.429011 2.607228 4.011530 4.733589 16 17 18 19 16 H 0.000000 17 C 3.962041 0.000000 18 H 4.686003 1.099356 0.000000 19 H 4.790154 1.139445 1.752826 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574111 -0.634968 -0.144099 2 6 0 0.764815 0.744476 -0.019237 3 1 0 1.541922 -2.572174 -0.094607 4 6 0 1.687779 -1.494520 -0.049963 5 6 0 2.066908 1.251752 0.151195 6 6 0 3.165145 0.399812 0.212588 7 6 0 2.971472 -0.984609 0.121075 8 1 0 2.214339 2.326584 0.264432 9 1 0 4.166266 0.804943 0.334170 10 1 0 3.822470 -1.658153 0.182146 11 8 0 -1.643437 1.290385 -0.096684 12 16 0 -2.234905 -0.227516 -0.237420 13 8 0 -2.745666 -0.677942 1.045911 14 6 0 -0.301501 1.760121 -0.185097 15 1 0 -0.262983 2.333200 -1.125085 16 1 0 -0.232111 2.512985 0.647954 17 6 0 -0.735960 -1.242176 -0.510780 18 1 0 -0.675539 -1.603112 -1.547438 19 1 0 -0.859683 -2.202901 0.089249 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2417275 0.6994070 0.5672637 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 340.5462144559 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002123 -0.000534 -0.000008 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667751341915E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9981 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002339398 -0.003970049 -0.005695725 2 6 0.008659548 0.004261775 -0.010204778 3 1 0.000280724 -0.000472188 -0.001258934 4 6 0.001585754 0.000424239 0.003741424 5 6 0.001190299 0.003269925 0.005052008 6 6 -0.000465750 0.000055262 0.000483475 7 6 -0.000393781 -0.000805399 0.000390494 8 1 0.000381483 0.000171194 -0.001335823 9 1 0.000339341 0.000694283 0.000103179 10 1 0.001019466 0.000265676 0.000027927 11 8 -0.011949785 0.010582820 -0.006449636 12 16 0.011724292 -0.003175674 -0.002805112 13 8 -0.000125799 -0.003804574 0.007387548 14 6 -0.012578096 -0.002677650 0.015172924 15 1 0.003574739 -0.000646470 -0.005377497 16 1 -0.000489308 -0.003626604 -0.001018732 17 6 0.012550396 -0.002633553 0.011794240 18 1 -0.004262691 -0.002121594 -0.004373188 19 1 -0.008701434 0.004208582 -0.005633794 ------------------------------------------------------------------- Cartesian Forces: Max 0.015172924 RMS 0.005550072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011959393 RMS 0.002858265 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.13D-02 DEPred=-1.18D-02 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 5.87D-01 DXNew= 2.4000D+00 1.7601D+00 Trust test= 9.57D-01 RLast= 5.87D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01606 0.01732 0.01760 0.01931 0.02009 Eigenvalues --- 0.02040 0.02131 0.02153 0.02203 0.02295 Eigenvalues --- 0.03293 0.04031 0.05687 0.07172 0.08062 Eigenvalues --- 0.08783 0.09521 0.11199 0.12200 0.12824 Eigenvalues --- 0.15988 0.15998 0.16000 0.16004 0.17391 Eigenvalues --- 0.21604 0.22000 0.22230 0.22768 0.23934 Eigenvalues --- 0.24446 0.30778 0.33139 0.33649 0.33681 Eigenvalues --- 0.33697 0.33755 0.36961 0.37253 0.37438 Eigenvalues --- 0.37723 0.38150 0.39697 0.39870 0.42061 Eigenvalues --- 0.42954 0.46508 0.48466 0.50578 0.56820 Eigenvalues --- 1.03465 RFO step: Lambda=-5.33938296D-03 EMin= 1.60606783D-02 Quartic linear search produced a step of 0.26323. Iteration 1 RMS(Cart)= 0.04446573 RMS(Int)= 0.00163536 Iteration 2 RMS(Cart)= 0.00184777 RMS(Int)= 0.00091581 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00091581 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64212 0.00377 -0.00131 0.01107 0.01122 2.65334 R2 2.66441 0.00197 -0.00213 0.00483 0.00310 2.66751 R3 2.81528 -0.00098 -0.01244 -0.00701 -0.01892 2.79636 R4 2.66030 0.00403 -0.00070 0.01122 0.01086 2.67117 R5 2.80041 0.01196 -0.00669 0.03625 0.02979 2.83021 R6 2.05677 0.00045 -0.00088 0.00193 0.00105 2.05782 R7 2.63014 0.00022 -0.00130 -0.00141 -0.00307 2.62707 R8 2.62916 0.00064 -0.00082 -0.00002 -0.00123 2.62793 R9 2.06129 -0.00014 -0.00088 -0.00042 -0.00130 2.05999 R10 2.64731 0.00110 -0.00180 0.00299 0.00043 2.64773 R11 2.05377 0.00076 -0.00074 0.00337 0.00263 2.05641 R12 2.05415 0.00105 -0.00029 0.00443 0.00414 2.05829 R13 3.08996 0.01117 0.01346 0.00014 0.01281 3.10276 R14 2.69196 -0.00217 -0.01961 0.00075 -0.01955 2.67241 R15 2.74544 0.00827 -0.00489 0.03360 0.02871 2.77415 R16 3.45933 -0.00255 0.01356 -0.02498 -0.01133 3.44801 R17 2.08169 0.00344 0.00307 0.01086 0.01393 2.09561 R18 2.12592 -0.00239 -0.00721 -0.00959 -0.01681 2.10911 R19 2.07748 0.00312 0.00216 0.00883 0.01098 2.08847 R20 2.15324 -0.01070 -0.01583 -0.03764 -0.05347 2.09977 A1 2.08034 -0.00039 -0.00124 0.00041 -0.00186 2.07848 A2 2.14606 0.00138 -0.00002 0.00973 0.00829 2.15435 A3 2.05166 -0.00083 0.00804 -0.00520 -0.00140 2.05026 A4 2.08574 -0.00082 0.00345 -0.00414 -0.00137 2.08438 A5 2.17493 -0.00286 0.00719 -0.01269 -0.00701 2.16792 A6 2.01764 0.00382 -0.00539 0.02247 0.01320 2.03084 A7 2.08866 -0.00039 0.00124 -0.00292 -0.00223 2.08644 A8 2.10990 0.00038 -0.00109 0.00076 0.00069 2.11059 A9 2.08448 0.00001 -0.00019 0.00237 0.00163 2.08611 A10 2.11157 -0.00019 -0.00315 -0.00011 -0.00242 2.10916 A11 2.08593 0.00044 0.00287 0.00175 0.00409 2.09002 A12 2.08531 -0.00024 0.00047 -0.00128 -0.00133 2.08397 A13 2.08647 0.00048 0.00022 0.00224 0.00225 2.08872 A14 2.09879 -0.00010 -0.00067 0.00030 -0.00026 2.09853 A15 2.09791 -0.00038 0.00045 -0.00253 -0.00198 2.09593 A16 2.09162 0.00055 0.00199 0.00112 0.00295 2.09457 A17 2.09666 -0.00025 -0.00195 0.00006 -0.00182 2.09483 A18 2.09490 -0.00030 0.00000 -0.00119 -0.00112 2.09378 A19 2.26727 -0.00632 -0.00312 -0.02617 -0.03112 2.23615 A20 1.91659 0.00011 0.00397 0.00748 0.01122 1.92782 A21 1.80411 0.00420 0.00071 0.03106 0.03050 1.83461 A22 1.82134 0.00084 0.00085 0.01301 0.01351 1.83485 A23 2.03185 0.00357 0.00665 0.01954 0.02654 2.05839 A24 2.01185 -0.00597 -0.01785 -0.05296 -0.07134 1.94051 A25 1.90858 0.00336 -0.02965 0.06383 0.03239 1.94097 A26 1.80577 -0.00383 0.03046 -0.02999 0.00047 1.80624 A27 1.85622 0.00219 0.00763 0.04074 0.04706 1.90328 A28 2.04585 0.00044 0.00126 -0.00945 -0.00798 2.03787 A29 1.89397 0.00309 -0.00206 0.03568 0.03228 1.92625 A30 1.88549 0.00191 0.01605 0.01880 0.03384 1.91933 A31 1.94743 -0.00409 -0.02072 -0.03440 -0.05511 1.89232 A32 1.87527 -0.00276 0.00451 -0.03194 -0.02827 1.84700 A33 1.79847 0.00168 0.00466 0.02663 0.02969 1.82816 A34 4.04370 -0.00240 -0.01120 -0.03342 -0.04480 3.99890 A35 2.15602 -0.00113 0.00751 -0.08529 -0.07913 2.07689 D1 0.03819 -0.00042 -0.00540 -0.01049 -0.01656 0.02163 D2 3.06907 0.00147 0.03001 0.05476 0.08376 -3.13036 D3 -2.99199 -0.00206 -0.04868 -0.06361 -0.11291 -3.10490 D4 0.03889 -0.00018 -0.01327 0.00164 -0.01259 0.02629 D5 3.08675 0.00029 -0.00596 0.01805 0.01219 3.09894 D6 -0.03670 0.00017 -0.00018 0.00440 0.00460 -0.03211 D7 -0.16025 0.00198 0.03383 0.06924 0.10344 -0.05681 D8 2.99948 0.00186 0.03961 0.05560 0.09585 3.09532 D9 -0.36362 0.00039 0.02704 0.00400 0.03080 -0.33282 D10 1.86126 -0.00215 -0.00354 -0.01924 -0.02319 1.83807 D11 -2.48356 0.00220 0.00837 0.03774 0.04684 -2.43672 D12 2.88766 -0.00125 -0.01425 -0.04862 -0.06406 2.82360 D13 -1.17065 -0.00379 -0.04482 -0.07186 -0.11805 -1.28870 D14 0.76772 0.00056 -0.03291 -0.01488 -0.04802 0.71970 D15 -0.01298 0.00035 0.00753 0.00906 0.01704 0.00407 D16 -3.12480 -0.00015 0.00206 -0.00529 -0.00310 -3.12790 D17 -3.05357 -0.00098 -0.02642 -0.04844 -0.07436 -3.12793 D18 0.11779 -0.00149 -0.03189 -0.06279 -0.09451 0.02329 D19 0.31407 -0.00044 -0.00888 -0.03484 -0.04521 0.26886 D20 -1.84195 0.00070 -0.01639 0.05045 0.03392 -1.80803 D21 2.35165 -0.00061 0.01395 -0.01411 -0.00103 2.35062 D22 -2.93435 0.00114 0.02637 0.02669 0.05151 -2.88284 D23 1.19281 0.00227 0.01886 0.11198 0.13065 1.32345 D24 -0.89677 0.00096 0.04920 0.04742 0.09569 -0.80107 D25 0.00917 0.00014 0.00400 0.00325 0.00731 0.01648 D26 -3.13086 0.00006 -0.00054 0.00504 0.00440 -3.12646 D27 -3.11433 0.00002 0.00977 -0.01031 -0.00024 -3.11457 D28 0.02882 -0.00005 0.00523 -0.00852 -0.00315 0.02567 D29 -0.01471 -0.00005 -0.00383 -0.00136 -0.00522 -0.01993 D30 3.13057 -0.00019 -0.00528 -0.00372 -0.00913 3.12144 D31 3.09712 0.00047 0.00170 0.01304 0.01495 3.11207 D32 -0.04078 0.00033 0.00026 0.01068 0.01104 -0.02975 D33 0.01656 -0.00018 -0.00196 -0.00472 -0.00689 0.00967 D34 -3.12659 -0.00011 0.00255 -0.00651 -0.00398 -3.13057 D35 -3.12872 -0.00004 -0.00052 -0.00236 -0.00298 -3.13170 D36 0.01131 0.00004 0.00399 -0.00415 -0.00008 0.01124 D37 1.95544 -0.00036 -0.00755 -0.04285 -0.05013 1.90531 D38 0.02014 -0.00335 -0.01037 -0.07531 -0.08549 -0.06536 D39 -0.32192 0.00336 0.02395 0.08252 0.10546 -0.21645 D40 -2.41564 -0.00012 0.03629 0.01305 0.04802 -2.36762 D41 0.31208 0.00152 -0.01388 0.02789 0.01510 0.32718 D42 -1.88664 0.00054 0.00876 0.01723 0.02580 -1.86085 D43 2.43733 0.00213 0.01102 0.02064 0.03168 2.46902 D44 -1.69263 -0.00056 -0.01884 0.00253 -0.01554 -1.70818 D45 2.39183 -0.00154 0.00380 -0.00812 -0.00485 2.38698 D46 0.43262 0.00005 0.00607 -0.00471 0.00103 0.43365 Item Value Threshold Converged? Maximum Force 0.011959 0.000450 NO RMS Force 0.002858 0.000300 NO Maximum Displacement 0.163907 0.001800 NO RMS Displacement 0.044533 0.001200 NO Predicted change in Energy=-3.649500D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.246574 0.295996 0.440406 2 6 0 -4.211991 1.315436 0.427452 3 1 0 -1.135616 -0.146211 0.646836 4 6 0 -1.886558 0.640730 0.595602 5 6 0 -3.800740 2.662852 0.543150 6 6 0 -2.454470 2.989536 0.664450 7 6 0 -1.493519 1.970378 0.696474 8 1 0 -4.546750 3.457698 0.546599 9 1 0 -2.147460 4.031212 0.734040 10 1 0 -0.438637 2.220405 0.801701 11 8 0 -6.167104 -0.234298 0.485484 12 16 0 -5.303468 -1.626649 0.592092 13 8 0 -5.316222 -2.134096 1.969554 14 6 0 -5.683994 1.079445 0.284044 15 1 0 -6.031235 1.324695 -0.740186 16 1 0 -6.263736 1.685777 1.020198 17 6 0 -3.573247 -1.138376 0.280465 18 1 0 -3.288138 -1.487580 -0.728577 19 1 0 -2.956551 -1.747809 0.975397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404086 0.000000 3 H 2.166635 3.413009 0.000000 4 C 1.411585 2.427167 1.088952 0.000000 5 C 2.433036 1.413521 3.873561 2.784928 0.000000 6 C 2.816520 2.438782 3.401853 2.417468 1.390641 7 C 2.437689 2.809166 2.147209 1.390186 2.413773 8 H 3.420248 2.171531 4.963270 3.874833 1.090102 9 H 3.904627 3.425161 4.299105 3.403322 2.154574 10 H 3.423214 3.898362 2.471969 2.152747 3.400933 11 O 2.968626 2.495498 5.034846 4.370455 3.741187 12 S 2.819642 3.142338 4.423312 4.100768 4.545371 13 O 3.539362 3.936582 4.814430 4.620606 5.228960 14 C 2.565006 1.497682 4.724573 3.835370 2.474057 15 H 3.194740 2.161739 5.296649 4.408003 2.900469 16 H 3.372079 2.167523 5.458315 4.520187 2.692322 17 C 1.479769 2.539841 2.657191 2.471730 3.817078 18 H 2.132930 3.169670 2.885200 2.871860 4.371056 19 H 2.132478 3.355569 2.447217 2.644664 4.511476 6 7 8 9 10 6 C 0.000000 7 C 1.401120 0.000000 8 H 2.147254 3.399530 0.000000 9 H 1.088203 2.162427 2.473994 0.000000 10 H 2.161939 1.089202 4.297972 2.490718 0.000000 11 O 4.920243 5.171800 4.032384 5.866336 6.240263 12 S 5.425052 5.240726 5.140552 6.480118 6.205669 13 O 6.012032 5.751565 5.821086 7.041205 6.642017 14 C 3.771337 4.303945 2.649216 4.628445 5.392914 15 H 4.187833 4.803308 2.899864 4.958053 5.869997 16 H 4.041887 4.789652 2.512378 4.746228 5.853660 17 C 4.294038 3.763334 4.705574 5.381750 4.623729 18 H 4.762363 4.148361 5.259844 5.822153 4.920422 19 H 4.774014 4.005393 5.459844 5.840374 4.702847 11 12 13 14 15 11 O 0.000000 12 S 1.641911 0.000000 13 O 2.556501 1.468015 0.000000 14 C 1.414176 2.750024 3.647334 0.000000 15 H 1.987759 3.318891 4.451648 1.108950 0.000000 16 H 1.995481 3.475277 4.048517 1.116092 1.812012 17 C 2.754539 1.824606 2.623441 3.061697 3.626314 18 H 3.366468 2.413517 3.436717 3.654469 3.928564 19 H 3.583069 2.381097 2.589520 3.988768 4.673028 16 17 18 19 16 H 0.000000 17 C 3.970110 0.000000 18 H 4.688560 1.105169 0.000000 19 H 4.767493 1.111149 1.755333 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579313 -0.630471 -0.225374 2 6 0 0.763250 0.754380 -0.084619 3 1 0 1.551024 -2.565716 -0.155324 4 6 0 1.691993 -1.488067 -0.087378 5 6 0 2.058999 1.260991 0.165221 6 6 0 3.151157 0.406303 0.268089 7 6 0 2.963443 -0.976850 0.146479 8 1 0 2.205792 2.334147 0.288148 9 1 0 4.147257 0.808468 0.441966 10 1 0 3.813966 -1.651285 0.236521 11 8 0 -1.670873 1.303130 -0.122452 12 16 0 -2.213678 -0.244095 -0.208064 13 8 0 -2.700784 -0.690194 1.102963 14 6 0 -0.336292 1.765349 -0.194163 15 1 0 -0.300763 2.291948 -1.169459 16 1 0 -0.276694 2.517449 0.628306 17 6 0 -0.727901 -1.252312 -0.532334 18 1 0 -0.756468 -1.587914 -1.584927 19 1 0 -0.855775 -2.181000 0.064188 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1978676 0.7032945 0.5710612 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 340.3076502025 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000106 -0.001141 -0.002644 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.699679195079E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002310207 0.005824216 0.000726566 2 6 0.004305185 0.001843396 0.000825788 3 1 0.000127227 -0.000259323 -0.000779477 4 6 -0.000025700 -0.000295326 0.000470960 5 6 -0.001548769 -0.003773230 0.000471645 6 6 -0.000073229 0.000305542 -0.000531424 7 6 0.001081897 0.000413928 0.000104450 8 1 -0.000224999 -0.000468385 -0.000526566 9 1 0.000082938 0.000123328 0.000432011 10 1 0.000058392 0.000169505 0.000196439 11 8 -0.006010948 0.000849783 -0.002943198 12 16 0.001034378 -0.012104557 0.009185663 13 8 0.001262757 0.003205355 -0.005263732 14 6 0.000340141 0.004874897 0.001609990 15 1 0.000366949 0.002534001 -0.002390755 16 1 0.000717532 -0.000329441 -0.000339314 17 6 -0.000103201 -0.002030646 -0.000366231 18 1 -0.001151336 0.000216817 -0.002051750 19 1 0.002070994 -0.001099861 0.001168936 ------------------------------------------------------------------- Cartesian Forces: Max 0.012104557 RMS 0.002828667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008564435 RMS 0.001639622 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.19D-03 DEPred=-3.65D-03 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 4.13D-01 DXNew= 2.9602D+00 1.2387D+00 Trust test= 8.75D-01 RLast= 4.13D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01589 0.01688 0.01748 0.01883 0.02007 Eigenvalues --- 0.02044 0.02131 0.02153 0.02203 0.02308 Eigenvalues --- 0.03510 0.03959 0.05787 0.07192 0.07863 Eigenvalues --- 0.08656 0.09246 0.11190 0.12268 0.12745 Eigenvalues --- 0.15995 0.16000 0.16005 0.16011 0.17764 Eigenvalues --- 0.21437 0.22000 0.22457 0.22891 0.24320 Eigenvalues --- 0.24585 0.30909 0.33607 0.33661 0.33684 Eigenvalues --- 0.33701 0.34272 0.37107 0.37297 0.37554 Eigenvalues --- 0.38127 0.39321 0.39698 0.41432 0.42184 Eigenvalues --- 0.43447 0.46747 0.48511 0.50796 0.55870 Eigenvalues --- 1.02075 RFO step: Lambda=-1.24017364D-03 EMin= 1.58932997D-02 Quartic linear search produced a step of -0.00573. Iteration 1 RMS(Cart)= 0.02489531 RMS(Int)= 0.00034928 Iteration 2 RMS(Cart)= 0.00038967 RMS(Int)= 0.00006707 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00006707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65334 -0.00254 -0.00006 -0.00656 -0.00662 2.64672 R2 2.66751 0.00080 -0.00002 0.00268 0.00266 2.67017 R3 2.79636 0.00448 0.00011 0.00796 0.00810 2.80446 R4 2.67117 -0.00392 -0.00006 -0.00750 -0.00757 2.66360 R5 2.83021 0.00064 -0.00017 0.00733 0.00714 2.83735 R6 2.05782 0.00024 -0.00001 0.00092 0.00091 2.05874 R7 2.62707 0.00066 0.00002 0.00266 0.00268 2.62975 R8 2.62793 0.00051 0.00001 0.00215 0.00217 2.63010 R9 2.05999 -0.00019 0.00001 -0.00062 -0.00062 2.05938 R10 2.64773 0.00017 0.00000 0.00158 0.00159 2.64933 R11 2.05641 0.00017 -0.00002 0.00083 0.00081 2.05722 R12 2.05829 0.00011 -0.00002 0.00088 0.00086 2.05915 R13 3.10276 0.00856 -0.00007 0.01632 0.01623 3.11900 R14 2.67241 0.00681 0.00011 0.01340 0.01348 2.68589 R15 2.77415 -0.00606 -0.00016 -0.01462 -0.01479 2.75936 R16 3.44801 0.00213 0.00006 0.01106 0.01114 3.45915 R17 2.09561 0.00265 -0.00008 0.00867 0.00859 2.10420 R18 2.10911 -0.00078 0.00010 -0.00384 -0.00374 2.10537 R19 2.08847 0.00151 -0.00006 0.00612 0.00606 2.09452 R20 2.09977 0.00248 0.00031 -0.00121 -0.00091 2.09886 A1 2.07848 -0.00018 0.00001 -0.00023 -0.00030 2.07819 A2 2.15435 0.00133 -0.00005 0.00268 0.00246 2.15680 A3 2.05026 -0.00115 0.00001 -0.00211 -0.00213 2.04813 A4 2.08438 0.00086 0.00001 0.00232 0.00235 2.08673 A5 2.16792 0.00055 0.00004 0.00024 0.00015 2.16807 A6 2.03084 -0.00142 -0.00008 -0.00247 -0.00246 2.02839 A7 2.08644 -0.00018 0.00001 -0.00121 -0.00119 2.08525 A8 2.11059 0.00001 0.00000 0.00046 0.00044 2.11103 A9 2.08611 0.00016 -0.00001 0.00079 0.00079 2.08690 A10 2.10916 0.00074 0.00001 0.00155 0.00152 2.11068 A11 2.09002 -0.00092 -0.00002 -0.00316 -0.00319 2.08683 A12 2.08397 0.00018 0.00001 0.00170 0.00170 2.08568 A13 2.08872 -0.00035 -0.00001 -0.00078 -0.00080 2.08793 A14 2.09853 0.00025 0.00000 0.00072 0.00073 2.09925 A15 2.09593 0.00010 0.00001 0.00006 0.00007 2.09601 A16 2.09457 -0.00107 -0.00002 -0.00289 -0.00290 2.09166 A17 2.09483 0.00070 0.00001 0.00217 0.00218 2.09701 A18 2.09378 0.00038 0.00001 0.00072 0.00073 2.09451 A19 2.23615 -0.00057 0.00018 -0.00232 -0.00240 2.23375 A20 1.92782 0.00094 -0.00006 0.00991 0.00990 1.93771 A21 1.83461 -0.00209 -0.00017 -0.00549 -0.00585 1.82876 A22 1.83485 -0.00084 -0.00008 -0.00258 -0.00265 1.83220 A23 2.05839 -0.00033 -0.00015 0.00052 0.00026 2.05866 A24 1.94051 -0.00150 0.00041 -0.02218 -0.02181 1.91870 A25 1.94097 -0.00011 -0.00019 -0.00965 -0.00992 1.93105 A26 1.80624 -0.00008 0.00000 -0.00294 -0.00296 1.80328 A27 1.90328 0.00003 -0.00027 0.00202 0.00140 1.90468 A28 2.03787 0.00080 0.00005 0.00055 0.00048 2.03835 A29 1.92625 0.00023 -0.00019 0.00911 0.00892 1.93516 A30 1.91933 -0.00098 -0.00019 -0.00175 -0.00193 1.91740 A31 1.89232 -0.00076 0.00032 -0.01988 -0.01951 1.87281 A32 1.84700 0.00017 0.00016 0.00263 0.00283 1.84983 A33 1.82816 0.00051 -0.00017 0.01012 0.00994 1.83811 A34 3.99890 -0.00183 0.00026 -0.02166 -0.02155 3.97735 A35 2.07689 0.00152 0.00045 0.03111 0.03147 2.10836 D1 0.02163 -0.00051 0.00009 -0.01605 -0.01596 0.00567 D2 -3.13036 -0.00101 -0.00048 -0.00505 -0.00552 -3.13587 D3 -3.10490 -0.00056 0.00065 -0.04386 -0.04326 3.13503 D4 0.02629 -0.00107 0.00007 -0.03286 -0.03281 -0.00652 D5 3.09894 0.00048 -0.00007 0.02088 0.02082 3.11976 D6 -0.03211 0.00054 -0.00003 0.01603 0.01601 -0.01610 D7 -0.05681 0.00055 -0.00059 0.04708 0.04646 -0.01035 D8 3.09532 0.00061 -0.00055 0.04222 0.04165 3.13697 D9 -0.33282 -0.00064 -0.00018 0.00716 0.00699 -0.32583 D10 1.83807 -0.00085 0.00013 -0.01182 -0.01171 1.82635 D11 -2.43672 -0.00066 -0.00027 0.00467 0.00443 -2.43229 D12 2.82360 -0.00070 0.00037 -0.02024 -0.01988 2.80372 D13 -1.28870 -0.00090 0.00068 -0.03922 -0.03858 -1.32728 D14 0.71970 -0.00072 0.00028 -0.02273 -0.02245 0.69725 D15 0.00407 0.00016 -0.00010 0.00575 0.00566 0.00972 D16 -3.12790 -0.00018 0.00002 -0.00622 -0.00617 -3.13408 D17 -3.12793 0.00061 0.00043 -0.00441 -0.00398 -3.13191 D18 0.02329 0.00028 0.00054 -0.01638 -0.01581 0.00747 D19 0.26886 0.00090 0.00026 0.01696 0.01721 0.28607 D20 -1.80803 -0.00061 -0.00019 -0.01416 -0.01426 -1.82229 D21 2.35062 0.00047 0.00001 0.00540 0.00531 2.35594 D22 -2.88284 0.00043 -0.00030 0.02767 0.02737 -2.85547 D23 1.32345 -0.00109 -0.00075 -0.00344 -0.00410 1.31935 D24 -0.80107 -0.00001 -0.00055 0.01611 0.01546 -0.78561 D25 0.01648 -0.00020 -0.00004 -0.00534 -0.00539 0.01109 D26 -3.12646 -0.00027 -0.00003 -0.00620 -0.00622 -3.13268 D27 -3.11457 -0.00014 0.00000 -0.01019 -0.01020 -3.12477 D28 0.02567 -0.00021 0.00002 -0.01104 -0.01103 0.01465 D29 -0.01993 0.00018 0.00003 0.00503 0.00508 -0.01486 D30 3.12144 0.00012 0.00005 0.00515 0.00521 3.12665 D31 3.11207 0.00051 -0.00009 0.01693 0.01687 3.12894 D32 -0.02975 0.00045 -0.00006 0.01705 0.01701 -0.01274 D33 0.00967 -0.00018 0.00004 -0.00530 -0.00525 0.00442 D34 -3.13057 -0.00011 0.00002 -0.00444 -0.00442 -3.13500 D35 -3.13170 -0.00012 0.00002 -0.00542 -0.00538 -3.13708 D36 0.01124 -0.00005 0.00000 -0.00456 -0.00456 0.00668 D37 1.90531 -0.00279 0.00029 -0.04496 -0.04466 1.86065 D38 -0.06536 -0.00116 0.00049 -0.04360 -0.04298 -0.10833 D39 -0.21645 0.00043 -0.00060 0.02738 0.02677 -0.18968 D40 -2.36762 0.00085 -0.00028 0.04190 0.04176 -2.32586 D41 0.32718 0.00081 -0.00009 0.02492 0.02484 0.35202 D42 -1.86085 0.00053 -0.00015 0.02913 0.02895 -1.83190 D43 2.46902 0.00020 -0.00018 0.02506 0.02486 2.49388 D44 -1.70818 0.00103 0.00009 0.01730 0.01743 -1.69075 D45 2.38698 0.00075 0.00003 0.02151 0.02154 2.40851 D46 0.43365 0.00042 -0.00001 0.01744 0.01745 0.45110 Item Value Threshold Converged? Maximum Force 0.008564 0.000450 NO RMS Force 0.001640 0.000300 NO Maximum Displacement 0.090633 0.001800 NO RMS Displacement 0.024899 0.001200 NO Predicted change in Energy=-6.362766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.246146 0.296302 0.418297 2 6 0 -4.209665 1.312775 0.411565 3 1 0 -1.131907 -0.145213 0.600979 4 6 0 -1.884909 0.641643 0.574235 5 6 0 -3.804927 2.655521 0.552853 6 6 0 -2.459896 2.986929 0.687506 7 6 0 -1.493734 1.971126 0.700807 8 1 0 -4.555160 3.445936 0.554704 9 1 0 -2.158048 4.028600 0.782001 10 1 0 -0.439494 2.223208 0.812099 11 8 0 -6.173648 -0.241043 0.471071 12 16 0 -5.302938 -1.634357 0.628217 13 8 0 -5.296704 -2.094689 2.013933 14 6 0 -5.684839 1.076949 0.261111 15 1 0 -6.010370 1.352520 -0.767463 16 1 0 -6.256918 1.683631 0.999968 17 6 0 -3.572842 -1.145148 0.284449 18 1 0 -3.321045 -1.514699 -0.729713 19 1 0 -2.942817 -1.740849 0.978563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400583 0.000000 3 H 2.167560 3.410895 0.000000 4 C 1.412991 2.425153 1.089436 0.000000 5 C 2.428221 1.409518 3.871881 2.782558 0.000000 6 C 2.816050 2.437339 3.403139 2.417397 1.391787 7 C 2.440450 2.809513 2.149367 1.391605 2.414932 8 H 3.413550 2.165695 4.961569 3.872297 1.089776 9 H 3.904650 3.423749 4.301913 3.404299 2.156401 10 H 3.427148 3.899167 2.476576 2.155726 3.402975 11 O 2.976876 2.505020 5.044325 4.379847 3.742674 12 S 2.828763 3.150837 4.428972 4.106825 4.544532 13 O 3.530960 3.919190 4.810658 4.604409 5.188896 14 C 2.565412 1.501462 4.726350 3.837578 2.472058 15 H 3.187877 2.152726 5.283488 4.396013 2.881844 16 H 3.365676 2.162174 5.456153 4.514582 2.675209 17 C 1.484056 2.542260 2.656732 2.475018 3.817196 18 H 2.145520 3.175967 2.904920 2.900444 4.389743 19 H 2.134452 3.354252 2.442953 2.637975 4.500280 6 7 8 9 10 6 C 0.000000 7 C 1.401963 0.000000 8 H 2.149059 3.401285 0.000000 9 H 1.088633 2.163586 2.477359 0.000000 10 H 2.163519 1.089657 4.301165 2.492744 0.000000 11 O 4.925302 5.181512 4.027446 5.869547 6.250549 12 S 5.426111 5.245456 5.135558 6.479434 6.210291 13 O 5.969064 5.719942 5.777350 6.990243 6.609170 14 C 3.772279 4.307928 2.640922 4.628372 5.397327 15 H 4.170623 4.789415 2.871960 4.939902 5.855577 16 H 4.026610 4.781221 2.489972 4.727275 5.845414 17 C 4.298274 3.769245 4.702770 5.386731 4.630562 18 H 4.797367 4.187652 5.270737 5.862252 4.965125 19 H 4.761282 3.994464 5.448123 5.825894 4.691277 11 12 13 14 15 11 O 0.000000 12 S 1.650502 0.000000 13 O 2.566214 1.460189 0.000000 14 C 1.421310 2.762571 3.644492 0.000000 15 H 2.024863 3.371916 4.486505 1.113496 0.000000 16 H 1.997758 3.472366 4.028131 1.114113 1.815002 17 C 2.759788 1.830501 2.620009 3.065745 3.645053 18 H 3.346853 2.405450 3.430337 3.644981 3.931264 19 H 3.597948 2.388357 2.595762 3.996674 4.693337 16 17 18 19 16 H 0.000000 17 C 3.964622 0.000000 18 H 4.673378 1.108374 0.000000 19 H 4.765583 1.110668 1.764201 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.582073 -0.625869 -0.254217 2 6 0 0.763488 0.754433 -0.100962 3 1 0 1.558429 -2.560642 -0.212995 4 6 0 1.695785 -1.484313 -0.115426 5 6 0 2.048784 1.259833 0.180687 6 6 0 3.142905 0.407573 0.297391 7 6 0 2.963242 -0.975062 0.150623 8 1 0 2.188761 2.333183 0.306930 9 1 0 4.133363 0.810680 0.501398 10 1 0 3.814496 -1.648451 0.246896 11 8 0 -1.679539 1.306648 -0.143400 12 16 0 -2.221072 -0.251847 -0.187989 13 8 0 -2.664625 -0.690249 1.132321 14 6 0 -0.337458 1.768790 -0.216659 15 1 0 -0.261344 2.302169 -1.191127 16 1 0 -0.276061 2.511249 0.611732 17 6 0 -0.731049 -1.253980 -0.543369 18 1 0 -0.792248 -1.571179 -1.603621 19 1 0 -0.841549 -2.187067 0.048850 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1787438 0.7040392 0.5726550 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 340.1931068306 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000203 -0.000878 -0.000714 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.707003914283E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000467132 0.000461620 0.001968318 2 6 -0.000207383 -0.000976032 0.001566821 3 1 -0.000105551 0.000080357 -0.000325430 4 6 -0.000276664 0.000255801 -0.000207147 5 6 0.000516307 -0.000079673 -0.000589272 6 6 -0.000106575 -0.000243187 -0.000430758 7 6 -0.000163275 -0.000295786 -0.000194718 8 1 -0.000092418 0.000152339 0.000047378 9 1 -0.000068084 -0.000200036 0.000325976 10 1 -0.000366855 -0.000050495 0.000098735 11 8 -0.002736861 0.004337016 -0.006216590 12 16 0.001984002 -0.004965366 0.003729272 13 8 0.000507074 0.001090916 0.000542819 14 6 0.002158656 0.002586739 0.001950187 15 1 -0.000837553 -0.001950109 0.000585755 16 1 -0.000524687 -0.000184673 -0.000236836 17 6 -0.001565028 -0.000550263 -0.003081230 18 1 -0.000304944 0.001448064 -0.000171764 19 1 0.001722706 -0.000917232 0.000638484 ------------------------------------------------------------------- Cartesian Forces: Max 0.006216590 RMS 0.001663122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004806382 RMS 0.000761555 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -7.32D-04 DEPred=-6.36D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 2.9602D+00 4.9027D-01 Trust test= 1.15D+00 RLast= 1.63D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01178 0.01594 0.01757 0.01887 0.02008 Eigenvalues --- 0.02042 0.02131 0.02153 0.02201 0.02323 Eigenvalues --- 0.03141 0.03907 0.05826 0.07399 0.07887 Eigenvalues --- 0.08996 0.10067 0.12136 0.12536 0.12881 Eigenvalues --- 0.15996 0.16000 0.16005 0.16042 0.17671 Eigenvalues --- 0.21865 0.22002 0.22539 0.22890 0.24347 Eigenvalues --- 0.24584 0.30885 0.33648 0.33660 0.33687 Eigenvalues --- 0.33719 0.34781 0.37116 0.37249 0.37543 Eigenvalues --- 0.38035 0.39272 0.39703 0.41831 0.42619 Eigenvalues --- 0.44812 0.47016 0.48518 0.50990 0.55405 Eigenvalues --- 0.98872 RFO step: Lambda=-7.62171417D-04 EMin= 1.17829148D-02 Quartic linear search produced a step of 0.22952. Iteration 1 RMS(Cart)= 0.02725039 RMS(Int)= 0.00052059 Iteration 2 RMS(Cart)= 0.00053799 RMS(Int)= 0.00016572 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00016572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64672 -0.00020 -0.00152 -0.00224 -0.00373 2.64299 R2 2.67017 -0.00070 0.00061 -0.00081 -0.00022 2.66995 R3 2.80446 0.00018 0.00186 -0.00065 0.00129 2.80575 R4 2.66360 -0.00017 -0.00174 -0.00206 -0.00381 2.65979 R5 2.83735 -0.00050 0.00164 0.00223 0.00388 2.84123 R6 2.05874 -0.00014 0.00021 -0.00011 0.00010 2.05884 R7 2.62975 -0.00067 0.00062 -0.00133 -0.00070 2.62906 R8 2.63010 -0.00054 0.00050 -0.00084 -0.00032 2.62977 R9 2.05938 0.00017 -0.00014 0.00020 0.00006 2.05943 R10 2.64933 -0.00044 0.00037 -0.00079 -0.00038 2.64895 R11 2.05722 -0.00018 0.00019 -0.00014 0.00004 2.05726 R12 2.05915 -0.00036 0.00020 -0.00053 -0.00033 2.05882 R13 3.11900 0.00481 0.00373 0.01401 0.01765 3.13664 R14 2.68589 -0.00079 0.00309 -0.00186 0.00115 2.68704 R15 2.75936 0.00017 -0.00339 -0.00091 -0.00431 2.75505 R16 3.45915 0.00013 0.00256 0.00363 0.00620 3.46535 R17 2.10420 -0.00078 0.00197 0.00255 0.00452 2.10873 R18 2.10537 0.00001 -0.00086 -0.00487 -0.00573 2.09964 R19 2.09452 -0.00039 0.00139 0.00240 0.00379 2.09831 R20 2.09886 0.00187 -0.00021 -0.00275 -0.00296 2.09590 A1 2.07819 0.00003 -0.00007 -0.00045 -0.00057 2.07761 A2 2.15680 0.00056 0.00056 0.00195 0.00228 2.15909 A3 2.04813 -0.00059 -0.00049 -0.00155 -0.00189 2.04625 A4 2.08673 -0.00011 0.00054 0.00148 0.00203 2.08876 A5 2.16807 0.00031 0.00003 -0.00130 -0.00153 2.16654 A6 2.02839 -0.00020 -0.00056 -0.00018 -0.00052 2.02787 A7 2.08525 -0.00009 -0.00027 -0.00087 -0.00111 2.08413 A8 2.11103 0.00006 0.00010 -0.00008 -0.00006 2.11097 A9 2.08690 0.00003 0.00018 0.00097 0.00118 2.08808 A10 2.11068 -0.00007 0.00035 -0.00094 -0.00066 2.11001 A11 2.08683 0.00008 -0.00073 0.00029 -0.00041 2.08641 A12 2.08568 -0.00001 0.00039 0.00064 0.00106 2.08673 A13 2.08793 0.00002 -0.00018 0.00023 0.00004 2.08797 A14 2.09925 0.00000 0.00017 0.00018 0.00035 2.09960 A15 2.09601 -0.00002 0.00002 -0.00041 -0.00040 2.09561 A16 2.09166 0.00007 -0.00067 0.00001 -0.00066 2.09100 A17 2.09701 0.00001 0.00050 0.00046 0.00096 2.09797 A18 2.09451 -0.00008 0.00017 -0.00048 -0.00031 2.09420 A19 2.23375 -0.00023 -0.00055 -0.00783 -0.00934 2.22441 A20 1.93771 0.00042 0.00227 0.01069 0.01319 1.95090 A21 1.82876 -0.00078 -0.00134 -0.00163 -0.00378 1.82498 A22 1.83220 0.00000 -0.00061 0.00241 0.00188 1.83409 A23 2.05866 0.00004 0.00006 0.00614 0.00577 2.06443 A24 1.91870 0.00136 -0.00501 -0.00494 -0.00976 1.90894 A25 1.93105 0.00098 -0.00228 0.00881 0.00650 1.93755 A26 1.80328 -0.00039 -0.00068 0.00336 0.00283 1.80612 A27 1.90468 -0.00045 0.00032 0.00912 0.00933 1.91402 A28 2.03835 -0.00018 0.00011 -0.00479 -0.00513 2.03323 A29 1.93516 -0.00031 0.00205 0.00753 0.00967 1.94484 A30 1.91740 -0.00072 -0.00044 -0.00469 -0.00507 1.91234 A31 1.87281 0.00055 -0.00448 -0.01063 -0.01496 1.85785 A32 1.84983 0.00055 0.00065 0.00337 0.00416 1.85399 A33 1.83811 0.00020 0.00228 0.01064 0.01289 1.85100 A34 3.97735 0.00140 -0.00495 0.00120 -0.00399 3.97337 A35 2.10836 -0.00126 0.00722 -0.02988 -0.02281 2.08555 D1 0.00567 -0.00008 -0.00366 -0.01105 -0.01476 -0.00908 D2 -3.13587 -0.00072 -0.00127 -0.01945 -0.02073 3.12659 D3 3.13503 0.00037 -0.00993 -0.01641 -0.02648 3.10855 D4 -0.00652 -0.00028 -0.00753 -0.02480 -0.03245 -0.03896 D5 3.11976 0.00028 0.00478 0.02085 0.02562 -3.13781 D6 -0.01610 0.00025 0.00367 0.01577 0.01946 0.00336 D7 -0.01035 -0.00014 0.01066 0.02585 0.03656 0.02621 D8 3.13697 -0.00018 0.00956 0.02077 0.03040 -3.11582 D9 -0.32583 -0.00063 0.00160 -0.00283 -0.00116 -0.32699 D10 1.82635 -0.00029 -0.00269 -0.01473 -0.01743 1.80892 D11 -2.43229 -0.00065 0.00102 -0.00012 0.00101 -2.43129 D12 2.80372 -0.00019 -0.00456 -0.00810 -0.01268 2.79104 D13 -1.32728 0.00015 -0.00886 -0.01999 -0.02895 -1.35623 D14 0.69725 -0.00021 -0.00515 -0.00538 -0.01051 0.68675 D15 0.00972 -0.00016 0.00130 -0.00182 -0.00049 0.00924 D16 -3.13408 -0.00009 -0.00142 -0.00459 -0.00598 -3.14005 D17 -3.13191 0.00043 -0.00091 0.00591 0.00502 -3.12690 D18 0.00747 0.00051 -0.00363 0.00315 -0.00047 0.00700 D19 0.28607 0.00008 0.00395 0.00252 0.00626 0.29234 D20 -1.82229 0.00134 -0.00327 0.03240 0.02907 -1.79321 D21 2.35594 0.00038 0.00122 0.01857 0.01965 2.37558 D22 -2.85547 -0.00054 0.00628 -0.00562 0.00049 -2.85499 D23 1.31935 0.00071 -0.00094 0.02426 0.02330 1.34265 D24 -0.78561 -0.00024 0.00355 0.01043 0.01387 -0.77174 D25 0.01109 -0.00018 -0.00124 -0.00742 -0.00864 0.00245 D26 -3.13268 -0.00018 -0.00143 -0.00938 -0.01081 3.13969 D27 -3.12477 -0.00021 -0.00234 -0.01249 -0.01481 -3.13958 D28 0.01465 -0.00021 -0.00253 -0.01446 -0.01698 -0.00233 D29 -0.01486 0.00023 0.00116 0.01030 0.01146 -0.00340 D30 3.12665 0.00026 0.00120 0.01276 0.01395 3.14060 D31 3.12894 0.00016 0.00387 0.01306 0.01695 -3.13729 D32 -0.01274 0.00018 0.00390 0.01552 0.01944 0.00670 D33 0.00442 -0.00006 -0.00120 -0.00565 -0.00686 -0.00244 D34 -3.13500 -0.00006 -0.00101 -0.00368 -0.00470 -3.13969 D35 -3.13708 -0.00008 -0.00123 -0.00811 -0.00934 3.13676 D36 0.00668 -0.00009 -0.00105 -0.00614 -0.00718 -0.00050 D37 1.86065 -0.00190 -0.01025 -0.06662 -0.07685 1.78379 D38 -0.10833 -0.00167 -0.00986 -0.07335 -0.08296 -0.19129 D39 -0.18968 0.00119 0.00614 0.05611 0.06213 -0.12755 D40 -2.32586 0.00021 0.00958 0.03835 0.04784 -2.27802 D41 0.35202 0.00114 0.00570 0.04388 0.04967 0.40169 D42 -1.83190 0.00123 0.00664 0.04621 0.05284 -1.77906 D43 2.49388 0.00051 0.00571 0.03724 0.04292 2.53680 D44 -1.69075 0.00101 0.00400 0.03156 0.03570 -1.65505 D45 2.40851 0.00110 0.00494 0.03388 0.03887 2.44738 D46 0.45110 0.00038 0.00401 0.02491 0.02895 0.48006 Item Value Threshold Converged? Maximum Force 0.004806 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.112066 0.001800 NO RMS Displacement 0.027370 0.001200 NO Predicted change in Energy=-4.148772D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.245556 0.295475 0.406538 2 6 0 -4.207971 1.310295 0.409870 3 1 0 -1.128405 -0.143811 0.547148 4 6 0 -1.883513 0.641538 0.552463 5 6 0 -3.807293 2.650186 0.568631 6 6 0 -2.463405 2.981953 0.711774 7 6 0 -1.494594 1.968911 0.702005 8 1 0 -4.559188 3.439057 0.572346 9 1 0 -2.164256 4.021651 0.833043 10 1 0 -0.440981 2.221911 0.815397 11 8 0 -6.180400 -0.244456 0.435521 12 16 0 -5.298639 -1.631763 0.665608 13 8 0 -5.280982 -2.035387 2.066421 14 6 0 -5.683605 1.074117 0.244695 15 1 0 -5.987051 1.340927 -0.795470 16 1 0 -6.267641 1.678671 0.971273 17 6 0 -3.570875 -1.148197 0.286454 18 1 0 -3.354398 -1.529369 -0.733736 19 1 0 -2.927254 -1.732566 0.975198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398611 0.000000 3 H 2.166812 3.408372 0.000000 4 C 1.412875 2.422948 1.089490 0.000000 5 C 2.426208 1.407500 3.870830 2.781342 0.000000 6 C 2.814621 2.434974 3.402900 2.416443 1.391616 7 C 2.439991 2.807407 2.149807 1.391237 2.414643 8 H 3.411044 2.163649 4.960630 3.871142 1.089805 9 H 3.903268 3.421593 4.301837 3.403338 2.156479 10 H 3.426947 3.896885 2.478135 2.155833 3.402407 11 O 2.984238 2.511650 5.054231 4.388838 3.745438 12 S 2.827811 3.148121 4.429321 4.104118 4.535263 13 O 3.511565 3.884469 4.809381 4.582662 5.135146 14 C 2.564480 1.503515 4.724900 3.836997 2.471735 15 H 3.170739 2.149164 5.254856 4.375510 2.885528 16 H 3.371224 2.166359 5.469284 4.524558 2.675682 17 C 1.484737 2.542697 2.653754 2.474086 3.816180 18 H 2.154560 3.178068 2.918129 2.920727 4.401131 19 H 2.130175 3.349453 2.437874 2.627636 4.488684 6 7 8 9 10 6 C 0.000000 7 C 1.401764 0.000000 8 H 2.149579 3.401452 0.000000 9 H 1.088655 2.163183 2.478523 0.000000 10 H 2.163007 1.089481 4.301180 2.491797 0.000000 11 O 4.929715 5.189103 4.026825 5.872573 6.258451 12 S 5.415446 5.238028 5.125300 6.466334 6.202426 13 O 5.911641 5.677390 5.720382 6.922637 6.566221 14 C 3.771961 4.307854 2.639055 4.628167 5.397059 15 H 4.169032 4.776919 2.883029 4.944905 5.842081 16 H 4.029652 4.789438 2.485339 4.727201 5.854005 17 C 4.297153 3.768287 4.701212 5.385598 4.629649 18 H 4.820311 4.214046 5.276611 5.889402 4.995990 19 H 4.744601 3.978452 5.437939 5.806324 4.673862 11 12 13 14 15 11 O 0.000000 12 S 1.659839 0.000000 13 O 2.583838 1.457910 0.000000 14 C 1.421919 2.765349 3.626265 0.000000 15 H 2.016472 3.383127 4.482013 1.115890 0.000000 16 H 1.998264 3.462856 3.995881 1.111080 1.820489 17 C 2.765609 1.833783 2.622947 3.066603 3.633759 18 H 3.317296 2.397649 3.436373 3.627765 3.895289 19 H 3.617829 2.393631 2.611992 4.001072 4.684440 16 17 18 19 16 H 0.000000 17 C 3.966448 0.000000 18 H 4.656776 1.110380 0.000000 19 H 4.774384 1.109100 1.773188 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.582315 -0.622852 -0.274272 2 6 0 0.757140 0.754481 -0.105436 3 1 0 1.571804 -2.550535 -0.279210 4 6 0 1.700391 -1.476966 -0.145397 5 6 0 2.033853 1.262741 0.199080 6 6 0 3.129609 0.414063 0.324221 7 6 0 2.960638 -0.966397 0.148947 8 1 0 2.167300 2.336197 0.331602 9 1 0 4.112982 0.817764 0.559108 10 1 0 3.814150 -1.636325 0.247343 11 8 0 -1.691438 1.307944 -0.186238 12 16 0 -2.220681 -0.265127 -0.165837 13 8 0 -2.616573 -0.685319 1.172897 14 6 0 -0.346599 1.767157 -0.235072 15 1 0 -0.261534 2.283290 -1.220760 16 1 0 -0.298607 2.515900 0.584427 17 6 0 -0.729513 -1.258432 -0.556381 18 1 0 -0.817376 -1.551000 -1.623914 19 1 0 -0.820740 -2.197042 0.027393 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1583921 0.7070013 0.5763970 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 340.2704287557 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000800 -0.001123 -0.001811 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713598209014E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001759761 -0.001390808 0.001966491 2 6 -0.003658994 -0.002093514 0.001665195 3 1 -0.000060417 0.000129214 0.000239753 4 6 0.000091346 -0.000085550 -0.000591769 5 6 0.000779851 0.001577180 -0.000866836 6 6 0.000032647 0.000224382 -0.000090738 7 6 0.000039759 -0.000167787 -0.000089173 8 1 -0.000065334 0.000280919 0.000427270 9 1 -0.000077646 -0.000151975 0.000035528 10 1 -0.000249656 -0.000078028 -0.000049935 11 8 0.000824843 0.000424189 -0.004957525 12 16 0.000745949 -0.001370143 0.002062863 13 8 0.000268659 0.001155851 0.001945050 14 6 0.002757611 0.001661948 -0.000459913 15 1 -0.001026781 -0.001034488 0.001504413 16 1 -0.000686536 0.000625653 0.000212402 17 6 -0.003864043 -0.000268550 -0.004372836 18 1 0.000609664 0.002243278 0.001034966 19 1 0.001779317 -0.001681771 0.000384795 ------------------------------------------------------------------- Cartesian Forces: Max 0.004957525 RMS 0.001534006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002157611 RMS 0.000728060 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -6.59D-04 DEPred=-4.15D-04 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 2.9602D+00 6.2128D-01 Trust test= 1.59D+00 RLast= 2.07D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00435 0.01601 0.01756 0.01891 0.02018 Eigenvalues --- 0.02045 0.02137 0.02154 0.02199 0.02347 Eigenvalues --- 0.02620 0.03929 0.05974 0.07405 0.08060 Eigenvalues --- 0.09141 0.10045 0.11955 0.12305 0.13211 Eigenvalues --- 0.16000 0.16000 0.16007 0.16055 0.17696 Eigenvalues --- 0.22002 0.22419 0.22581 0.22954 0.24391 Eigenvalues --- 0.24571 0.31842 0.33606 0.33658 0.33685 Eigenvalues --- 0.33711 0.34316 0.37175 0.37448 0.37552 Eigenvalues --- 0.38087 0.39433 0.40323 0.41879 0.42696 Eigenvalues --- 0.46675 0.48393 0.50810 0.55182 0.58633 Eigenvalues --- 1.00350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.12508724D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.70035 -1.70035 Iteration 1 RMS(Cart)= 0.07739388 RMS(Int)= 0.00882438 Iteration 2 RMS(Cart)= 0.01054511 RMS(Int)= 0.00188469 Iteration 3 RMS(Cart)= 0.00011785 RMS(Int)= 0.00188141 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00188141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64299 0.00144 -0.00634 0.00335 -0.00250 2.64050 R2 2.66995 -0.00018 -0.00037 0.00238 0.00170 2.67165 R3 2.80575 -0.00036 0.00219 0.00396 0.00698 2.81273 R4 2.65979 0.00178 -0.00648 0.00397 -0.00276 2.65703 R5 2.84123 -0.00182 0.00660 -0.00224 0.00477 2.84601 R6 2.05884 -0.00014 0.00018 0.00034 0.00052 2.05936 R7 2.62906 -0.00011 -0.00118 0.00160 0.00067 2.62973 R8 2.62977 -0.00012 -0.00055 0.00157 0.00131 2.63109 R9 2.05943 0.00025 0.00010 0.00109 0.00118 2.06062 R10 2.64895 0.00011 -0.00064 0.00267 0.00258 2.65154 R11 2.05726 -0.00016 0.00007 0.00022 0.00029 2.05755 R12 2.05882 -0.00026 -0.00057 -0.00021 -0.00078 2.05804 R13 3.13664 0.00074 0.03000 0.01244 0.04116 3.17780 R14 2.68704 -0.00050 0.00196 0.01322 0.01432 2.70136 R15 2.75505 0.00155 -0.00732 0.00060 -0.00672 2.74833 R16 3.46535 -0.00081 0.01055 -0.00003 0.01055 3.47590 R17 2.10873 -0.00137 0.00769 0.00087 0.00856 2.11729 R18 2.09964 0.00084 -0.00975 -0.00027 -0.01002 2.08962 R19 2.09831 -0.00160 0.00644 -0.00406 0.00238 2.10069 R20 2.09590 0.00216 -0.00504 0.00763 0.00260 2.09849 A1 2.07761 0.00002 -0.00097 0.00063 -0.00041 2.07721 A2 2.15909 0.00004 0.00388 0.00087 0.00200 2.16109 A3 2.04625 -0.00006 -0.00321 -0.00172 -0.00261 2.04364 A4 2.08876 -0.00048 0.00346 -0.00126 0.00231 2.09108 A5 2.16654 0.00035 -0.00261 -0.00054 -0.00601 2.16052 A6 2.02787 0.00012 -0.00088 0.00171 0.00320 2.03107 A7 2.08413 0.00003 -0.00189 0.00000 -0.00150 2.08264 A8 2.11097 0.00010 -0.00009 -0.00009 -0.00102 2.10995 A9 2.08808 -0.00013 0.00201 0.00009 0.00250 2.09058 A10 2.11001 -0.00016 -0.00113 0.00025 -0.00161 2.10840 A11 2.08641 0.00029 -0.00071 0.00033 -0.00004 2.08638 A12 2.08673 -0.00012 0.00180 -0.00057 0.00157 2.08830 A13 2.08797 0.00012 0.00007 0.00029 0.00046 2.08842 A14 2.09960 -0.00009 0.00060 -0.00008 0.00046 2.10007 A15 2.09561 -0.00003 -0.00067 -0.00022 -0.00095 2.09466 A16 2.09100 0.00040 -0.00113 0.00010 -0.00099 2.09001 A17 2.09797 -0.00022 0.00163 0.00042 0.00203 2.10000 A18 2.09420 -0.00018 -0.00052 -0.00053 -0.00109 2.09312 A19 2.22441 0.00104 -0.01588 0.00022 -0.02644 2.19797 A20 1.95090 0.00013 0.02243 0.01298 0.03762 1.98852 A21 1.82498 -0.00059 -0.00643 -0.01344 -0.02965 1.79534 A22 1.83409 0.00008 0.00320 0.00226 0.00697 1.84106 A23 2.06443 -0.00095 0.00981 -0.00782 -0.00292 2.06151 A24 1.90894 0.00186 -0.01660 -0.00027 -0.01453 1.89441 A25 1.93755 0.00059 0.01105 0.00395 0.01523 1.95278 A26 1.80612 0.00027 0.00482 -0.00229 0.00480 1.81091 A27 1.91402 -0.00094 0.01587 -0.00383 0.01161 1.92563 A28 2.03323 -0.00037 -0.00872 -0.00916 -0.02312 2.01010 A29 1.94484 -0.00090 0.01645 0.00177 0.01930 1.96413 A30 1.91234 -0.00027 -0.00862 -0.00959 -0.01685 1.89548 A31 1.85785 0.00160 -0.02544 0.01154 -0.01223 1.84563 A32 1.85399 0.00021 0.00707 0.00220 0.01054 1.86453 A33 1.85100 -0.00020 0.02192 0.00486 0.02635 1.87735 A34 3.97337 0.00091 -0.00678 -0.00810 -0.01745 3.95591 A35 2.08555 -0.00057 -0.03878 0.00806 -0.03178 2.05377 D1 -0.00908 0.00000 -0.02509 -0.01442 -0.03987 -0.04895 D2 3.12659 -0.00057 -0.03524 -0.03424 -0.06947 3.05712 D3 3.10855 0.00039 -0.04502 -0.02533 -0.07131 3.03724 D4 -0.03896 -0.00018 -0.05517 -0.04516 -0.10092 -0.13988 D5 -3.13781 0.00000 0.04356 0.01105 0.05453 -3.08327 D6 0.00336 0.00007 0.03309 0.01424 0.04743 0.05078 D7 0.02621 -0.00037 0.06216 0.02123 0.08382 0.11002 D8 -3.11582 -0.00030 0.05169 0.02443 0.07671 -3.03911 D9 -0.32699 -0.00083 -0.00197 -0.02065 -0.02195 -0.34895 D10 1.80892 0.00031 -0.02964 -0.01059 -0.04063 1.76829 D11 -2.43129 -0.00064 0.00172 -0.00952 -0.00712 -2.43841 D12 2.79104 -0.00045 -0.02156 -0.03136 -0.05282 2.73822 D13 -1.35623 0.00069 -0.04922 -0.02129 -0.07150 -1.42773 D14 0.68675 -0.00025 -0.01787 -0.02022 -0.03799 0.64876 D15 0.00924 -0.00009 -0.00083 0.00395 0.00345 0.01269 D16 -3.14005 0.00005 -0.01016 0.00531 -0.00469 3.13845 D17 -3.12690 0.00044 0.00853 0.02225 0.03095 -3.09595 D18 0.00700 0.00058 -0.00080 0.02360 0.02281 0.02981 D19 0.29234 0.00013 0.01065 0.01824 0.02732 0.31965 D20 -1.79321 0.00071 0.04944 0.01019 0.05909 -1.73412 D21 2.37558 0.00028 0.03340 0.01262 0.04450 2.42008 D22 -2.85499 -0.00042 0.00083 -0.00096 -0.00135 -2.85634 D23 1.34265 0.00015 0.03961 -0.00901 0.03042 1.37307 D24 -0.77174 -0.00027 0.02358 -0.00659 0.01582 -0.75592 D25 0.00245 -0.00005 -0.01470 -0.00331 -0.01790 -0.01545 D26 3.13969 -0.00005 -0.01838 -0.00705 -0.02547 3.11422 D27 -3.13958 0.00002 -0.02518 -0.00011 -0.02504 3.11857 D28 -0.00233 0.00002 -0.02887 -0.00385 -0.03261 -0.03494 D29 -0.00340 0.00010 0.01949 0.00708 0.02650 0.02310 D30 3.14060 0.00009 0.02372 0.00921 0.03284 -3.10975 D31 -3.13729 -0.00005 0.02882 0.00573 0.03465 -3.10264 D32 0.00670 -0.00005 0.03306 0.00786 0.04099 0.04769 D33 -0.00244 -0.00003 -0.01166 -0.00737 -0.01914 -0.02158 D34 -3.13969 -0.00003 -0.00798 -0.00364 -0.01161 3.13189 D35 3.13676 -0.00003 -0.01589 -0.00950 -0.02546 3.11130 D36 -0.00050 -0.00003 -0.01221 -0.00577 -0.01792 -0.01842 D37 1.78379 -0.00164 -0.13068 -0.12542 -0.25678 1.52702 D38 -0.19129 -0.00146 -0.14106 -0.12661 -0.26509 -0.45638 D39 -0.12755 0.00080 0.10564 0.08346 0.18721 0.05965 D40 -2.27802 0.00043 0.08135 0.08514 0.16531 -2.11271 D41 0.40169 0.00122 0.08445 0.08989 0.17354 0.57524 D42 -1.77906 0.00136 0.08984 0.08463 0.17395 -1.60511 D43 2.53680 0.00079 0.07298 0.07310 0.14488 2.68168 D44 -1.65505 0.00130 0.06070 0.08025 0.14157 -1.51349 D45 2.44738 0.00144 0.06609 0.07500 0.14197 2.58935 D46 0.48006 0.00087 0.04923 0.06347 0.11291 0.59296 Item Value Threshold Converged? Maximum Force 0.002158 0.000450 NO RMS Force 0.000728 0.000300 NO Maximum Displacement 0.421627 0.001800 NO RMS Displacement 0.084612 0.001200 NO Predicted change in Energy=-9.722088D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.247127 0.288071 0.372110 2 6 0 -4.210972 1.299125 0.406665 3 1 0 -1.123370 -0.140478 0.411510 4 6 0 -1.882455 0.637203 0.492697 5 6 0 -3.818110 2.632390 0.618821 6 6 0 -2.475308 2.962844 0.780723 7 6 0 -1.498900 1.958095 0.704012 8 1 0 -4.573655 3.418300 0.642023 9 1 0 -2.182245 3.993489 0.974090 10 1 0 -0.446574 2.213052 0.820962 11 8 0 -6.177073 -0.271658 0.318270 12 16 0 -5.280386 -1.614989 0.786525 13 8 0 -5.221268 -1.812271 2.226223 14 6 0 -5.681488 1.062414 0.183702 15 1 0 -5.929675 1.334201 -0.874540 16 1 0 -6.304203 1.646414 0.886493 17 6 0 -3.570457 -1.162040 0.282296 18 1 0 -3.442701 -1.564145 -0.746165 19 1 0 -2.880041 -1.720875 0.948765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397291 0.000000 3 H 2.166921 3.406723 0.000000 4 C 1.413777 2.422300 1.089765 0.000000 5 C 2.425431 1.406039 3.872130 2.782704 0.000000 6 C 2.813731 2.433189 3.405093 2.417239 1.392310 7 C 2.440376 2.806776 2.151880 1.391591 2.416747 8 H 3.410405 2.162831 4.962106 3.872901 1.090432 9 H 3.902111 3.420132 4.304345 3.403861 2.157513 10 H 3.427845 3.895844 2.482903 2.157038 3.403522 11 O 2.983418 2.518080 5.056265 4.393199 3.753469 12 S 2.815585 3.127299 4.426692 4.087131 4.495175 13 O 3.427303 3.743297 4.783392 4.489176 4.930274 14 C 2.561487 1.506041 4.719669 3.835223 2.475142 15 H 3.137609 2.143982 5.189333 4.328411 2.893809 16 H 3.384583 2.175422 5.500874 4.552521 2.687835 17 C 1.488432 2.546185 2.654905 2.476064 3.817365 18 H 2.172439 3.180813 2.957421 2.969020 4.428885 19 H 2.122062 3.344495 2.423260 2.600713 4.465395 6 7 8 9 10 6 C 0.000000 7 C 1.403132 0.000000 8 H 2.151682 3.404433 0.000000 9 H 1.088809 2.163962 2.481925 0.000000 10 H 2.163232 1.089069 4.303190 2.491176 0.000000 11 O 4.937502 5.196720 4.036280 5.880495 6.266188 12 S 5.368896 5.203208 5.084717 6.410045 6.166103 13 O 5.694865 5.512604 5.503450 6.671607 6.401225 14 C 3.774606 4.308945 2.643397 4.632560 5.397628 15 H 4.162334 4.744770 2.912426 4.953027 5.806161 16 H 4.050261 4.818858 2.488804 4.744152 5.885338 17 C 4.296795 3.768877 4.702694 5.383789 4.630341 18 H 4.874512 4.276395 5.294420 5.952758 5.069506 19 H 4.704176 3.937293 5.419736 5.756866 4.627513 11 12 13 14 15 11 O 0.000000 12 S 1.681621 0.000000 13 O 2.631983 1.454353 0.000000 14 C 1.429497 2.773583 3.556333 0.000000 15 H 2.015635 3.446511 4.474021 1.120421 0.000000 16 H 2.004505 3.419787 3.863952 1.105778 1.827289 17 C 2.754728 1.839366 2.631887 3.068284 3.624280 18 H 3.206296 2.393493 3.472744 3.574302 3.821248 19 H 3.656252 2.408151 2.668632 4.022452 4.685958 16 17 18 19 16 H 0.000000 17 C 3.965582 0.000000 18 H 4.600158 1.111639 0.000000 19 H 4.802854 1.110474 1.792746 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575144 -0.612059 -0.335600 2 6 0 0.726363 0.759695 -0.116867 3 1 0 1.607141 -2.513593 -0.456834 4 6 0 1.708014 -1.451695 -0.233712 5 6 0 1.980530 1.273836 0.256860 6 6 0 3.082026 0.434024 0.398113 7 6 0 2.946827 -0.938131 0.137933 8 1 0 2.094289 2.345428 0.423568 9 1 0 4.042515 0.835953 0.716575 10 1 0 3.807724 -1.597572 0.238256 11 8 0 -1.727476 1.284944 -0.325461 12 16 0 -2.213046 -0.307587 -0.088998 13 8 0 -2.433313 -0.656365 1.305628 14 6 0 -0.380906 1.764049 -0.299591 15 1 0 -0.253513 2.257186 -1.297554 16 1 0 -0.386889 2.522015 0.505516 17 6 0 -0.732784 -1.268388 -0.607605 18 1 0 -0.881050 -1.492076 -1.686364 19 1 0 -0.766448 -2.232572 -0.057724 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0925361 0.7194053 0.5924176 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 340.6888307817 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.003200 -0.004614 -0.006171 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727789771800E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003785735 -0.003917167 0.002192361 2 6 -0.007009619 -0.002936057 0.000146841 3 1 -0.000141438 0.000290448 0.001259822 4 6 -0.000323308 0.000298752 -0.000831254 5 6 0.001600364 0.002881698 -0.001180366 6 6 0.000175957 -0.000560075 0.000554679 7 6 -0.001236668 0.000088626 0.000080359 8 1 0.000210993 0.000015953 0.001026797 9 1 -0.000110885 -0.000186806 -0.000688310 10 1 -0.000125971 -0.000120944 -0.000472898 11 8 0.008308009 -0.003780648 -0.001490762 12 16 -0.001547656 0.005690729 -0.003875150 13 8 -0.000381235 0.002293616 0.003841825 14 6 0.002859980 -0.002878531 -0.002419326 15 1 -0.001498285 -0.001141250 0.003610138 16 1 -0.000799033 0.002063933 0.000918725 17 6 -0.006117466 0.001241850 -0.003625678 18 1 0.001964810 0.003217723 0.002494580 19 1 0.000385718 -0.002561850 -0.001542381 ------------------------------------------------------------------- Cartesian Forces: Max 0.008308009 RMS 0.002625600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008483476 RMS 0.001565653 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.42D-03 DEPred=-9.72D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 6.41D-01 DXNew= 2.9602D+00 1.9244D+00 Trust test= 1.46D+00 RLast= 6.41D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00258 0.01641 0.01771 0.01895 0.02020 Eigenvalues --- 0.02051 0.02138 0.02155 0.02199 0.02391 Eigenvalues --- 0.02497 0.03910 0.05941 0.07390 0.08092 Eigenvalues --- 0.09365 0.10180 0.11893 0.12287 0.12997 Eigenvalues --- 0.15999 0.16000 0.16009 0.16050 0.17460 Eigenvalues --- 0.21996 0.22228 0.22582 0.22883 0.24366 Eigenvalues --- 0.24475 0.31826 0.33631 0.33661 0.33685 Eigenvalues --- 0.33710 0.34236 0.37178 0.37454 0.37623 Eigenvalues --- 0.38053 0.39608 0.40252 0.41912 0.42831 Eigenvalues --- 0.46644 0.48397 0.50917 0.55491 0.62429 Eigenvalues --- 1.04799 RFO step: Lambda=-1.13977761D-03 EMin= 2.58457933D-03 Quartic linear search produced a step of 0.45288. Iteration 1 RMS(Cart)= 0.05697955 RMS(Int)= 0.00376620 Iteration 2 RMS(Cart)= 0.00360506 RMS(Int)= 0.00178428 Iteration 3 RMS(Cart)= 0.00001725 RMS(Int)= 0.00178421 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00178421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64050 0.00210 -0.00113 0.00065 0.00007 2.64057 R2 2.67165 -0.00090 0.00077 -0.00155 -0.00105 2.67060 R3 2.81273 -0.00263 0.00316 -0.00004 0.00387 2.81660 R4 2.65703 0.00265 -0.00125 -0.00091 -0.00240 2.65463 R5 2.84601 -0.00383 0.00216 -0.00475 -0.00201 2.84399 R6 2.05936 -0.00040 0.00023 -0.00074 -0.00051 2.05885 R7 2.62973 -0.00060 0.00030 -0.00144 -0.00090 2.62882 R8 2.63109 -0.00085 0.00059 -0.00184 -0.00098 2.63010 R9 2.06062 -0.00011 0.00054 -0.00091 -0.00038 2.06024 R10 2.65154 -0.00086 0.00117 -0.00255 -0.00087 2.65067 R11 2.05755 -0.00033 0.00013 -0.00058 -0.00044 2.05711 R12 2.05804 -0.00020 -0.00035 -0.00032 -0.00067 2.05737 R13 3.17780 -0.00848 0.01864 0.00120 0.01848 3.19628 R14 2.70136 -0.00426 0.00648 -0.00282 0.00292 2.70428 R15 2.74833 0.00348 -0.00304 0.00175 -0.00129 2.74704 R16 3.47590 -0.00302 0.00478 -0.00398 0.00076 3.47666 R17 2.11729 -0.00335 0.00388 -0.00382 0.00006 2.11735 R18 2.08962 0.00212 -0.00454 0.00178 -0.00276 2.08686 R19 2.10069 -0.00325 0.00108 -0.00484 -0.00377 2.09693 R20 2.09849 0.00060 0.00118 0.00160 0.00277 2.10127 A1 2.07721 0.00001 -0.00018 0.00004 0.00000 2.07721 A2 2.16109 -0.00139 0.00090 -0.00348 -0.00520 2.15589 A3 2.04364 0.00141 -0.00118 0.00371 0.00477 2.04842 A4 2.09108 -0.00091 0.00105 -0.00114 0.00002 2.09110 A5 2.16052 0.00053 -0.00272 0.00085 -0.00433 2.15619 A6 2.03107 0.00038 0.00145 0.00016 0.00368 2.03475 A7 2.08264 0.00023 -0.00068 0.00055 0.00020 2.08284 A8 2.10995 0.00009 -0.00046 -0.00004 -0.00118 2.10876 A9 2.09058 -0.00032 0.00113 -0.00051 0.00095 2.09153 A10 2.10840 -0.00024 -0.00073 0.00063 -0.00070 2.10770 A11 2.08638 0.00045 -0.00002 -0.00072 -0.00045 2.08593 A12 2.08830 -0.00021 0.00071 0.00011 0.00111 2.08941 A13 2.08842 0.00022 0.00021 0.00006 0.00043 2.08885 A14 2.10007 -0.00019 0.00021 0.00009 0.00022 2.10028 A15 2.09466 -0.00003 -0.00043 -0.00013 -0.00064 2.09402 A16 2.09001 0.00085 -0.00045 0.00047 0.00015 2.09016 A17 2.10000 -0.00057 0.00092 -0.00019 0.00066 2.10065 A18 2.09312 -0.00028 -0.00049 -0.00026 -0.00082 2.09230 A19 2.19797 0.00244 -0.01198 -0.00579 -0.02784 2.17013 A20 1.98852 -0.00110 0.01704 0.00115 0.02000 2.00853 A21 1.79534 0.00046 -0.01343 -0.01359 -0.03651 1.75882 A22 1.84106 0.00032 0.00316 0.00200 0.00683 1.84789 A23 2.06151 -0.00155 -0.00132 -0.00447 -0.01036 2.05115 A24 1.89441 0.00282 -0.00658 0.00760 0.00319 1.89760 A25 1.95278 -0.00028 0.00690 0.00154 0.00856 1.96134 A26 1.81091 0.00140 0.00217 0.00964 0.01403 1.82494 A27 1.92563 -0.00142 0.00526 -0.00514 -0.00028 1.92535 A28 2.01010 -0.00086 -0.01047 -0.00942 -0.02462 1.98549 A29 1.96413 -0.00159 0.00874 -0.00236 0.00721 1.97134 A30 1.89548 0.00116 -0.00763 0.00255 -0.00357 1.89191 A31 1.84563 0.00270 -0.00554 0.01316 0.00907 1.85470 A32 1.86453 -0.00036 0.00477 -0.00006 0.00583 1.87037 A33 1.87735 -0.00105 0.01193 -0.00356 0.00789 1.88524 A34 3.95591 0.00127 -0.00790 0.00313 -0.00717 3.94875 A35 2.05377 -0.00044 -0.01439 -0.01082 -0.02598 2.02779 D1 -0.04895 0.00038 -0.01805 -0.00398 -0.02233 -0.07128 D2 3.05712 0.00030 -0.03146 -0.00857 -0.03987 3.01724 D3 3.03724 0.00090 -0.03230 0.00217 -0.03072 3.00651 D4 -0.13988 0.00081 -0.04570 -0.00242 -0.04827 -0.18815 D5 -3.08327 -0.00053 0.02470 -0.00277 0.02186 -3.06141 D6 0.05078 -0.00049 0.02148 -0.00334 0.01820 0.06898 D7 0.11002 -0.00092 0.03796 -0.00829 0.03005 0.14007 D8 -3.03911 -0.00088 0.03474 -0.00887 0.02638 -3.01272 D9 -0.34895 -0.00073 -0.00994 -0.02675 -0.03601 -0.38496 D10 1.76829 0.00096 -0.01840 -0.01817 -0.03706 1.73123 D11 -2.43841 -0.00055 -0.00323 -0.02237 -0.02513 -2.46354 D12 2.73822 -0.00027 -0.02392 -0.02081 -0.04441 2.69381 D13 -1.42773 0.00143 -0.03238 -0.01223 -0.04546 -1.47318 D14 0.64876 -0.00009 -0.01720 -0.01642 -0.03353 0.61523 D15 0.01269 -0.00002 0.00156 0.00805 0.00988 0.02257 D16 3.13845 0.00027 -0.00212 0.00892 0.00694 -3.13780 D17 -3.09595 0.00005 0.01401 0.01229 0.02639 -3.06956 D18 0.02981 0.00035 0.01033 0.01317 0.02345 0.05325 D19 0.31965 -0.00030 0.01237 -0.01565 -0.00446 0.31520 D20 -1.73412 0.00014 0.02676 -0.00483 0.02152 -1.71259 D21 2.42008 0.00018 0.02015 -0.00455 0.01406 2.43414 D22 -2.85634 -0.00041 -0.00061 -0.02012 -0.02155 -2.87789 D23 1.37307 0.00003 0.01378 -0.00930 0.00444 1.37750 D24 -0.75592 0.00007 0.00717 -0.00903 -0.00303 -0.75894 D25 -0.01545 0.00025 -0.00811 0.00671 -0.00130 -0.01675 D26 3.11422 0.00038 -0.01154 0.00847 -0.00309 3.11113 D27 3.11857 0.00029 -0.01134 0.00614 -0.00498 3.11359 D28 -0.03494 0.00042 -0.01477 0.00790 -0.00677 -0.04172 D29 0.02310 -0.00024 0.01200 -0.00470 0.00721 0.03032 D30 -3.10975 -0.00031 0.01487 -0.00770 0.00708 -3.10267 D31 -3.10264 -0.00054 0.01569 -0.00557 0.01018 -3.09246 D32 0.04769 -0.00061 0.01856 -0.00857 0.01004 0.05773 D33 -0.02158 0.00010 -0.00867 -0.00268 -0.01144 -0.03302 D34 3.13189 -0.00003 -0.00526 -0.00444 -0.00967 3.12222 D35 3.11130 0.00017 -0.01153 0.00031 -0.01130 3.10000 D36 -0.01842 0.00004 -0.00812 -0.00144 -0.00952 -0.02794 D37 1.52702 -0.00097 -0.11629 -0.09182 -0.20911 1.31790 D38 -0.45638 -0.00113 -0.12005 -0.08675 -0.20422 -0.66061 D39 0.05965 0.00055 0.08478 0.06966 0.15208 0.21173 D40 -2.11271 0.00081 0.07487 0.06274 0.13630 -1.97641 D41 0.57524 0.00075 0.07859 0.06058 0.13758 0.71282 D42 -1.60511 0.00131 0.07878 0.05982 0.13789 -1.46722 D43 2.68168 0.00142 0.06562 0.05784 0.12195 2.80364 D44 -1.51349 0.00164 0.06411 0.06455 0.12877 -1.38472 D45 2.58935 0.00220 0.06430 0.06380 0.12907 2.71843 D46 0.59296 0.00231 0.05113 0.06182 0.11314 0.70610 Item Value Threshold Converged? Maximum Force 0.008483 0.000450 NO RMS Force 0.001566 0.000300 NO Maximum Displacement 0.372351 0.001800 NO RMS Displacement 0.058614 0.001200 NO Predicted change in Energy=-7.855232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.246733 0.279226 0.358167 2 6 0 -4.213828 1.286558 0.408560 3 1 0 -1.121013 -0.138229 0.354657 4 6 0 -1.882790 0.632302 0.468584 5 6 0 -3.826793 2.614667 0.652915 6 6 0 -2.485348 2.946017 0.819685 7 6 0 -1.504544 1.949628 0.706866 8 1 0 -4.585734 3.396246 0.694754 9 1 0 -2.196044 3.971052 1.044625 10 1 0 -0.452998 2.208521 0.818769 11 8 0 -6.151530 -0.299280 0.225073 12 16 0 -5.264143 -1.588085 0.867217 13 8 0 -5.179019 -1.615231 2.318140 14 6 0 -5.676822 1.048526 0.147894 15 1 0 -5.904177 1.332337 -0.911905 16 1 0 -6.324693 1.611306 0.842916 17 6 0 -3.573842 -1.172336 0.271582 18 1 0 -3.501375 -1.571332 -0.761309 19 1 0 -2.854581 -1.732748 0.907990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397329 0.000000 3 H 2.166326 3.405647 0.000000 4 C 1.413222 2.421857 1.089496 0.000000 5 C 2.424383 1.404770 3.871517 2.782607 0.000000 6 C 2.811491 2.431146 3.404444 2.416532 1.391790 7 C 2.438659 2.805150 2.151812 1.391113 2.416201 8 H 3.409110 2.161251 4.961097 3.872525 1.090233 9 H 3.899328 3.417973 4.303248 3.402529 2.156980 10 H 3.426265 3.893857 2.483723 2.156711 3.402198 11 O 2.964832 2.510626 5.034763 4.375990 3.752138 12 S 2.795697 3.094689 4.419313 4.064797 4.446912 13 O 3.341286 3.605339 4.743861 4.397429 4.742734 14 C 2.557609 1.504977 4.712381 3.830243 2.475975 15 H 3.127959 2.145461 5.161918 4.308984 2.899751 16 H 3.388695 2.179422 5.511584 4.563888 2.698581 17 C 1.490479 2.544504 2.663203 2.480964 3.814550 18 H 2.177759 3.169183 2.994210 2.998076 4.430409 19 H 2.122294 3.348611 2.419489 2.594401 4.462094 6 7 8 9 10 6 C 0.000000 7 C 1.402675 0.000000 8 H 2.151728 3.403907 0.000000 9 H 1.088574 2.162963 2.482626 0.000000 10 H 2.162024 1.088714 4.301811 2.489123 0.000000 11 O 4.932181 5.184997 4.040945 5.878204 6.254183 12 S 5.318086 5.164853 5.033244 6.352064 6.128921 13 O 5.505108 5.367140 5.301158 6.459609 6.261347 14 C 3.773232 4.304919 2.646001 4.632613 5.392958 15 H 4.158215 4.728449 2.929055 4.953895 5.786041 16 H 4.064796 4.833923 2.496386 4.759710 5.902038 17 C 4.294888 3.770693 4.698398 5.380554 4.633495 18 H 4.892678 4.305814 5.288931 5.973551 5.106520 19 H 4.694143 3.927205 5.417467 5.743316 4.616185 11 12 13 14 15 11 O 0.000000 12 S 1.691397 0.000000 13 O 2.656772 1.453671 0.000000 14 C 1.431044 2.763955 3.471797 0.000000 15 H 2.004015 3.479049 4.432516 1.120452 0.000000 16 H 2.015454 3.370677 3.728189 1.104317 1.825939 17 C 2.721923 1.839767 2.638398 3.061053 3.620012 18 H 3.100707 2.399943 3.507053 3.524610 3.771926 19 H 3.659383 2.414245 2.721277 4.034634 4.691141 16 17 18 19 16 H 0.000000 17 C 3.955030 0.000000 18 H 4.546850 1.109646 0.000000 19 H 4.819607 1.111942 1.797487 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.564391 -0.608676 -0.368066 2 6 0 0.693536 0.761165 -0.124374 3 1 0 1.630913 -2.486357 -0.540735 4 6 0 1.709688 -1.431781 -0.278691 5 6 0 1.930868 1.283693 0.287154 6 6 0 3.040856 0.456335 0.430277 7 6 0 2.933612 -0.908676 0.125744 8 1 0 2.025285 2.352684 0.479381 9 1 0 3.986967 0.861960 0.784303 10 1 0 3.804501 -1.555293 0.219210 11 8 0 -1.751325 1.241597 -0.432727 12 16 0 -2.197416 -0.338937 -0.028081 13 8 0 -2.272192 -0.612216 1.397712 14 6 0 -0.417819 1.752654 -0.340696 15 1 0 -0.270982 2.246079 -1.335876 16 1 0 -0.465967 2.511539 0.460110 17 6 0 -0.739243 -1.276289 -0.644399 18 1 0 -0.915800 -1.449780 -1.726085 19 1 0 -0.743459 -2.263429 -0.132588 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0579735 0.7325813 0.6090740 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 341.5093954500 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.004993 -0.004592 -0.005526 Ang= 1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.739743166753E-01 A.U. after 17 cycles NFock= 16 Conv=0.71D-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 6 0.004310393 -0.005074392 0.001835694 2 6 -0.007112915 -0.002628545 -0.001167641 3 1 -0.000066389 0.000114489 0.001592705 4 6 -0.000505240 -0.000453346 -0.000934843 5 6 0.001020060 0.003545086 -0.001226789 6 6 0.000635524 -0.000025104 0.000870995 7 6 -0.000827148 0.000431582 0.000274132 8 1 0.000156410 0.000144072 0.001121864 9 1 -0.000093834 0.000042422 -0.000822024 10 1 0.000098538 -0.000126534 -0.000496033 11 8 0.009281021 -0.005556404 0.002998056 12 16 -0.002120975 0.006312787 -0.008055813 13 8 -0.000912319 0.003180307 0.004073926 14 6 0.001711657 -0.004232606 -0.003309553 15 1 -0.001270730 -0.000201130 0.003391569 16 1 -0.000646492 0.001976113 0.001335612 17 6 -0.005153180 0.002022276 -0.000994363 18 1 0.001997973 0.003004379 0.002115585 19 1 -0.000502354 -0.002475453 -0.002603082 ------------------------------------------------------------------- Cartesian Forces: Max 0.009281021 RMS 0.002979676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011210066 RMS 0.001763017 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.20D-03 DEPred=-7.86D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 5.01D-01 DXNew= 3.2364D+00 1.5019D+00 Trust test= 1.52D+00 RLast= 5.01D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.01678 0.01805 0.01929 0.02018 Eigenvalues --- 0.02024 0.02144 0.02156 0.02193 0.02245 Eigenvalues --- 0.02421 0.03952 0.05831 0.07215 0.08004 Eigenvalues --- 0.09599 0.09954 0.11803 0.12528 0.12553 Eigenvalues --- 0.15998 0.15999 0.16007 0.16046 0.17200 Eigenvalues --- 0.21341 0.21998 0.22525 0.22780 0.24277 Eigenvalues --- 0.24342 0.31799 0.33645 0.33667 0.33689 Eigenvalues --- 0.33712 0.34341 0.37166 0.37435 0.37475 Eigenvalues --- 0.37860 0.39471 0.40098 0.41825 0.42781 Eigenvalues --- 0.46693 0.48241 0.49705 0.53880 0.55824 Eigenvalues --- 0.99726 RFO step: Lambda=-1.58455053D-03 EMin= 1.84260866D-03 Quartic linear search produced a step of 0.89170. Iteration 1 RMS(Cart)= 0.05942985 RMS(Int)= 0.00715693 Iteration 2 RMS(Cart)= 0.00852949 RMS(Int)= 0.00241500 Iteration 3 RMS(Cart)= 0.00010009 RMS(Int)= 0.00241343 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00241343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64057 0.00300 0.00007 0.00604 0.00698 2.64755 R2 2.67060 -0.00080 -0.00094 -0.00295 -0.00422 2.66638 R3 2.81660 -0.00316 0.00345 -0.00275 0.00160 2.81820 R4 2.65463 0.00369 -0.00214 0.00439 0.00195 2.65658 R5 2.84399 -0.00304 -0.00179 -0.00502 -0.00588 2.83812 R6 2.05885 -0.00029 -0.00045 -0.00073 -0.00118 2.05767 R7 2.62882 0.00033 -0.00080 0.00096 0.00047 2.62929 R8 2.63010 0.00011 -0.00088 0.00068 0.00014 2.63024 R9 2.06024 0.00004 -0.00034 -0.00014 -0.00047 2.05977 R10 2.65067 -0.00015 -0.00077 -0.00061 -0.00072 2.64995 R11 2.05711 -0.00015 -0.00040 -0.00021 -0.00060 2.05650 R12 2.05737 0.00001 -0.00060 0.00022 -0.00038 2.05699 R13 3.19628 -0.01121 0.01647 -0.01163 0.00298 3.19926 R14 2.70428 -0.00393 0.00261 -0.00419 -0.00248 2.70180 R15 2.74704 0.00395 -0.00115 0.00592 0.00477 2.75181 R16 3.47666 -0.00313 0.00068 -0.00828 -0.00786 3.46880 R17 2.11735 -0.00300 0.00005 -0.00688 -0.00683 2.11052 R18 2.08686 0.00223 -0.00246 0.00601 0.00355 2.09040 R19 2.09693 -0.00292 -0.00336 -0.00710 -0.01046 2.08647 R20 2.10127 -0.00057 0.00247 0.00145 0.00392 2.10519 A1 2.07721 0.00018 0.00000 0.00190 0.00231 2.07952 A2 2.15589 -0.00175 -0.00463 -0.00630 -0.01448 2.14141 A3 2.04842 0.00159 0.00426 0.00530 0.01261 2.06103 A4 2.09110 -0.00097 0.00002 -0.00300 -0.00275 2.08835 A5 2.15619 0.00036 -0.00386 0.00266 -0.00426 2.15193 A6 2.03475 0.00062 0.00328 0.00056 0.00655 2.04130 A7 2.08284 0.00021 0.00018 0.00091 0.00146 2.08429 A8 2.10876 0.00011 -0.00106 0.00008 -0.00174 2.10702 A9 2.09153 -0.00032 0.00085 -0.00090 0.00032 2.09186 A10 2.10770 -0.00036 -0.00063 0.00072 -0.00061 2.10709 A11 2.08593 0.00059 -0.00040 0.00053 0.00047 2.08640 A12 2.08941 -0.00022 0.00099 -0.00109 0.00023 2.08964 A13 2.08885 0.00017 0.00038 -0.00005 0.00062 2.08947 A14 2.10028 -0.00021 0.00019 -0.00048 -0.00043 2.09985 A15 2.09402 0.00004 -0.00057 0.00054 -0.00017 2.09384 A16 2.09016 0.00092 0.00013 0.00152 0.00190 2.09206 A17 2.10065 -0.00068 0.00058 -0.00173 -0.00127 2.09938 A18 2.09230 -0.00024 -0.00073 0.00025 -0.00061 2.09168 A19 2.17013 0.00253 -0.02482 -0.00119 -0.03917 2.13096 A20 2.00853 -0.00199 0.01784 -0.01425 0.00561 2.01414 A21 1.75882 0.00122 -0.03256 -0.01225 -0.05827 1.70055 A22 1.84789 0.00049 0.00609 0.00364 0.01161 1.85950 A23 2.05115 -0.00158 -0.00924 -0.00562 -0.02102 2.03013 A24 1.89760 0.00228 0.00285 0.01577 0.02156 1.91916 A25 1.96134 -0.00067 0.00764 -0.00603 0.00166 1.96300 A26 1.82494 0.00148 0.01251 0.00873 0.02412 1.84907 A27 1.92535 -0.00123 -0.00025 -0.01313 -0.01388 1.91147 A28 1.98549 -0.00063 -0.02195 -0.00602 -0.03371 1.95177 A29 1.97134 -0.00162 0.00643 -0.01187 -0.00447 1.96688 A30 1.89191 0.00152 -0.00318 0.00910 0.00826 1.90018 A31 1.85470 0.00227 0.00809 0.02234 0.03184 1.88654 A32 1.87037 -0.00033 0.00520 0.00146 0.00844 1.87881 A33 1.88524 -0.00123 0.00703 -0.01524 -0.00902 1.87622 A34 3.94875 0.00071 -0.00639 0.01015 0.00054 3.94929 A35 2.02779 0.00020 -0.02317 0.00719 -0.01657 2.01123 D1 -0.07128 0.00056 -0.01991 0.01165 -0.00844 -0.07971 D2 3.01724 0.00088 -0.03556 0.01672 -0.01821 2.99903 D3 3.00651 0.00095 -0.02739 0.02889 0.00111 3.00762 D4 -0.18815 0.00127 -0.04304 0.03397 -0.00866 -0.19682 D5 -3.06141 -0.00078 0.01949 -0.02856 -0.00913 -3.07054 D6 0.06898 -0.00068 0.01623 -0.01932 -0.00312 0.06586 D7 0.14007 -0.00103 0.02679 -0.04432 -0.01726 0.12280 D8 -3.01272 -0.00093 0.02352 -0.03509 -0.01126 -3.02398 D9 -0.38496 -0.00029 -0.03211 -0.04003 -0.07091 -0.45587 D10 1.73123 0.00099 -0.03304 -0.02402 -0.05761 1.67362 D11 -2.46354 -0.00053 -0.02241 -0.04436 -0.06613 -2.52967 D12 2.69381 0.00005 -0.03960 -0.02316 -0.06180 2.63201 D13 -1.47318 0.00134 -0.04053 -0.00715 -0.04850 -1.52168 D14 0.61523 -0.00019 -0.02990 -0.02749 -0.05701 0.55822 D15 0.02257 -0.00005 0.00881 0.00434 0.01335 0.03591 D16 -3.13780 0.00033 0.00618 0.01462 0.02096 -3.11684 D17 -3.06956 -0.00034 0.02353 -0.00046 0.02281 -3.04675 D18 0.05325 0.00004 0.02091 0.00982 0.03043 0.08368 D19 0.31520 -0.00042 -0.00397 -0.03579 -0.04077 0.27443 D20 -1.71259 -0.00062 0.01919 -0.04298 -0.02420 -1.73680 D21 2.43414 -0.00021 0.01254 -0.03341 -0.02295 2.41119 D22 -2.87789 -0.00016 -0.01921 -0.03096 -0.05055 -2.92844 D23 1.37750 -0.00035 0.00396 -0.03815 -0.03398 1.34352 D24 -0.75894 0.00005 -0.00270 -0.02859 -0.03273 -0.79168 D25 -0.01675 0.00031 -0.00115 0.01092 0.00988 -0.00686 D26 3.11113 0.00044 -0.00275 0.01389 0.01114 3.12227 D27 3.11359 0.00042 -0.00444 0.02021 0.01592 3.12951 D28 -0.04172 0.00054 -0.00604 0.02318 0.01718 -0.02453 D29 0.03032 -0.00037 0.00643 -0.01307 -0.00679 0.02353 D30 -3.10267 -0.00038 0.00631 -0.01524 -0.00901 -3.11168 D31 -3.09246 -0.00076 0.00907 -0.02339 -0.01442 -3.10688 D32 0.05773 -0.00078 0.00895 -0.02556 -0.01664 0.04109 D33 -0.03302 0.00018 -0.01020 0.00530 -0.00495 -0.03797 D34 3.12222 0.00006 -0.00862 0.00236 -0.00620 3.11602 D35 3.10000 0.00020 -0.01008 0.00745 -0.00274 3.09726 D36 -0.02794 0.00007 -0.00849 0.00451 -0.00399 -0.03193 D37 1.31790 -0.00015 -0.18647 -0.06167 -0.24935 1.06855 D38 -0.66061 -0.00064 -0.18211 -0.05287 -0.23125 -0.89185 D39 0.21173 0.00020 0.13561 0.05072 0.18240 0.39414 D40 -1.97641 0.00096 0.12154 0.05537 0.17513 -1.80128 D41 0.71282 0.00023 0.12268 0.04257 0.16205 0.87487 D42 -1.46722 0.00104 0.12296 0.04520 0.16714 -1.30008 D43 2.80364 0.00152 0.10875 0.05129 0.15765 2.96129 D44 -1.38472 0.00170 0.11482 0.06236 0.17667 -1.20805 D45 2.71843 0.00252 0.11510 0.06498 0.18176 2.90018 D46 0.70610 0.00300 0.10088 0.07107 0.17226 0.87837 Item Value Threshold Converged? Maximum Force 0.011210 0.000450 NO RMS Force 0.001763 0.000300 NO Maximum Displacement 0.467658 0.001800 NO RMS Displacement 0.064802 0.001200 NO Predicted change in Energy=-1.562149D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.243011 0.265101 0.356147 2 6 0 -4.218284 1.269454 0.410725 3 1 0 -1.117760 -0.146243 0.363719 4 6 0 -1.882619 0.621139 0.472143 5 6 0 -3.836305 2.596210 0.675461 6 6 0 -2.495472 2.930514 0.841873 7 6 0 -1.511239 1.939539 0.716657 8 1 0 -4.598936 3.372240 0.740533 9 1 0 -2.209436 3.954501 1.074110 10 1 0 -0.460484 2.203209 0.822722 11 8 0 -6.096154 -0.341144 0.122105 12 16 0 -5.241105 -1.548960 0.944438 13 8 0 -5.134123 -1.367757 2.385350 14 6 0 -5.671541 1.024082 0.121868 15 1 0 -5.911772 1.341711 -0.921555 16 1 0 -6.338213 1.549774 0.830996 17 6 0 -3.583039 -1.182847 0.247126 18 1 0 -3.560817 -1.548373 -0.794487 19 1 0 -2.835698 -1.773008 0.825250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401021 0.000000 3 H 2.164707 3.408762 0.000000 4 C 1.410987 2.424750 1.088872 0.000000 5 C 2.426526 1.405800 3.874109 2.785521 0.000000 6 C 2.810546 2.431684 3.404872 2.417747 1.391864 7 C 2.435722 2.805476 2.151715 1.391362 2.416370 8 H 3.411832 2.162262 4.963899 3.875431 1.089983 9 H 3.898130 3.418336 4.302617 3.403009 2.156519 10 H 3.422924 3.893931 2.482462 2.155995 3.401808 11 O 2.926214 2.490727 4.988063 4.336172 3.747154 12 S 2.762116 3.045401 4.393953 4.026391 4.385002 13 O 3.218726 3.419472 4.659427 4.264780 4.507892 14 C 2.555131 1.501866 4.707980 3.826354 2.479141 15 H 3.148634 2.155944 5.181553 4.323851 2.903755 16 H 3.384692 2.179290 5.508898 4.565463 2.716387 17 C 1.491328 2.538520 2.676891 2.489263 3.811678 18 H 2.171093 3.134477 3.045642 3.021173 4.406155 19 H 2.130692 3.367484 2.410537 2.600959 4.484832 6 7 8 9 10 6 C 0.000000 7 C 1.402293 0.000000 8 H 2.151732 3.403979 0.000000 9 H 1.088255 2.162249 2.481936 0.000000 10 H 2.161138 1.088512 4.301182 2.487781 0.000000 11 O 4.917999 5.155234 4.051337 5.870728 6.222970 12 S 5.254969 5.112084 4.967109 6.284577 6.078480 13 O 5.274461 5.181509 5.045733 6.212856 6.085762 14 C 3.773632 4.301156 2.654633 4.634683 5.388566 15 H 4.159937 4.733479 2.934131 4.951428 5.788023 16 H 4.083285 4.844034 2.520843 4.784204 5.913944 17 C 4.296076 3.776521 4.693007 5.381731 4.641878 18 H 4.886007 4.318548 5.257985 5.966532 5.128527 19 H 4.715840 3.943221 5.439647 5.767018 4.631624 11 12 13 14 15 11 O 0.000000 12 S 1.692974 0.000000 13 O 2.664904 1.456195 0.000000 14 C 1.429733 2.735405 3.336625 0.000000 15 H 1.988774 3.505382 4.345293 1.116839 0.000000 16 H 2.033885 3.289174 3.518215 1.106195 1.815648 17 C 2.653270 1.835611 2.648029 3.041063 3.627975 18 H 2.953892 2.418105 3.552362 3.451432 3.727696 19 H 3.629769 2.418758 2.807294 4.044807 4.713283 16 17 18 19 16 H 0.000000 17 C 3.924170 0.000000 18 H 4.467062 1.104111 0.000000 19 H 4.827891 1.114018 1.788800 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545763 -0.613183 -0.387412 2 6 0 0.649062 0.761304 -0.136460 3 1 0 1.640563 -2.473077 -0.555223 4 6 0 1.701714 -1.417167 -0.296465 5 6 0 1.874352 1.299604 0.293856 6 6 0 2.997533 0.489357 0.432590 7 6 0 2.915206 -0.873608 0.113254 8 1 0 1.946542 2.365320 0.510887 9 1 0 3.935420 0.907611 0.792773 10 1 0 3.798401 -1.504175 0.198157 11 8 0 -1.774228 1.162845 -0.548949 12 16 0 -2.171759 -0.372187 0.044182 13 8 0 -2.068723 -0.529855 1.488145 14 6 0 -0.473074 1.730013 -0.377322 15 1 0 -0.319507 2.257159 -1.349878 16 1 0 -0.570802 2.474348 0.435131 17 6 0 -0.753594 -1.282569 -0.683471 18 1 0 -0.937732 -1.395256 -1.766270 19 1 0 -0.742906 -2.303361 -0.237482 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0368387 0.7509155 0.6314566 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8851222886 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.009652 -0.006764 -0.006497 Ang= 1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.757048264636E-01 A.U. after 18 cycles NFock= 17 Conv=0.45D-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 6 0.002225589 -0.003141264 0.000983496 2 6 -0.002467199 -0.000371434 -0.002575772 3 1 0.000109080 -0.000020117 0.001178196 4 6 -0.000659998 -0.000837087 -0.000271434 5 6 -0.000062569 0.001661313 -0.000906655 6 6 0.000993856 -0.000233955 0.000739815 7 6 -0.000542957 0.001006627 0.000305060 8 1 0.000124912 0.000136270 0.000557603 9 1 -0.000061929 0.000169205 -0.000656056 10 1 0.000220976 -0.000103789 -0.000273417 11 8 0.004479367 -0.004715497 0.006368006 12 16 -0.000980408 0.002897184 -0.009222350 13 8 -0.001452647 0.003311134 0.002091193 14 6 -0.000436158 -0.003135277 -0.002310245 15 1 -0.000147755 0.000875532 0.001563149 16 1 -0.000126191 0.000598243 0.001438459 17 6 -0.000118724 0.001637152 0.004068001 18 1 0.000385158 0.001577702 0.000039703 19 1 -0.001482404 -0.001311943 -0.003116752 ------------------------------------------------------------------- Cartesian Forces: Max 0.009222350 RMS 0.002255714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008778134 RMS 0.001276094 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.73D-03 DEPred=-1.56D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.30D-01 DXNew= 3.2364D+00 1.8904D+00 Trust test= 1.11D+00 RLast= 6.30D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00332 0.01554 0.01713 0.01925 0.02010 Eigenvalues --- 0.02026 0.02133 0.02155 0.02186 0.02204 Eigenvalues --- 0.02440 0.03916 0.05995 0.06926 0.07892 Eigenvalues --- 0.09302 0.10048 0.11685 0.12232 0.12831 Eigenvalues --- 0.15995 0.15999 0.16007 0.16045 0.16696 Eigenvalues --- 0.20786 0.21997 0.22294 0.22691 0.23948 Eigenvalues --- 0.24326 0.31538 0.33631 0.33657 0.33686 Eigenvalues --- 0.33716 0.34547 0.36772 0.37203 0.37436 Eigenvalues --- 0.37767 0.39210 0.40023 0.41376 0.42713 Eigenvalues --- 0.46241 0.46847 0.48549 0.51781 0.55683 Eigenvalues --- 0.94199 RFO step: Lambda=-1.26565790D-03 EMin= 3.32030940D-03 Quartic linear search produced a step of 0.34379. Iteration 1 RMS(Cart)= 0.03763987 RMS(Int)= 0.00096419 Iteration 2 RMS(Cart)= 0.00086142 RMS(Int)= 0.00066448 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00066448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64755 0.00185 0.00240 0.00428 0.00674 2.65428 R2 2.66638 -0.00047 -0.00145 -0.00289 -0.00445 2.66193 R3 2.81820 -0.00200 0.00055 -0.00449 -0.00372 2.81448 R4 2.65658 0.00187 0.00067 0.00203 0.00260 2.65918 R5 2.83812 -0.00038 -0.00202 -0.00201 -0.00394 2.83417 R6 2.05767 -0.00003 -0.00041 -0.00041 -0.00082 2.05685 R7 2.62929 0.00076 0.00016 0.00065 0.00091 2.63020 R8 2.63024 0.00062 0.00005 0.00018 0.00034 2.63058 R9 2.05977 0.00004 -0.00016 -0.00048 -0.00064 2.05912 R10 2.64995 -0.00030 -0.00025 -0.00295 -0.00299 2.64696 R11 2.05650 0.00000 -0.00021 -0.00035 -0.00055 2.05595 R12 2.05699 0.00016 -0.00013 0.00031 0.00018 2.05716 R13 3.19926 -0.00878 0.00102 -0.01836 -0.01763 3.18163 R14 2.70180 -0.00148 -0.00085 -0.00479 -0.00586 2.69594 R15 2.75181 0.00237 0.00164 0.00568 0.00732 2.75913 R16 3.46880 -0.00173 -0.00270 -0.00726 -0.00998 3.45882 R17 2.11052 -0.00118 -0.00235 -0.00605 -0.00839 2.10213 R18 2.09040 0.00128 0.00122 0.00647 0.00769 2.09810 R19 2.08647 -0.00055 -0.00360 -0.00277 -0.00637 2.08010 R20 2.10519 -0.00192 0.00135 -0.00280 -0.00145 2.10374 A1 2.07952 0.00019 0.00079 0.00167 0.00249 2.08200 A2 2.14141 -0.00121 -0.00498 -0.00395 -0.01021 2.13120 A3 2.06103 0.00102 0.00434 0.00328 0.00860 2.06963 A4 2.08835 -0.00055 -0.00095 -0.00284 -0.00368 2.08467 A5 2.15193 0.00031 -0.00147 0.00673 0.00401 2.15593 A6 2.04130 0.00028 0.00225 -0.00287 0.00042 2.04171 A7 2.08429 0.00023 0.00050 0.00171 0.00235 2.08665 A8 2.10702 0.00003 -0.00060 0.00063 -0.00029 2.10674 A9 2.09186 -0.00026 0.00011 -0.00231 -0.00206 2.08980 A10 2.10709 -0.00018 -0.00021 0.00144 0.00093 2.10801 A11 2.08640 0.00038 0.00016 0.00054 0.00082 2.08723 A12 2.08964 -0.00019 0.00008 -0.00190 -0.00170 2.08795 A13 2.08947 0.00013 0.00021 0.00016 0.00040 2.08987 A14 2.09985 -0.00018 -0.00015 -0.00089 -0.00105 2.09880 A15 2.09384 0.00005 -0.00006 0.00075 0.00067 2.09452 A16 2.09206 0.00043 0.00065 0.00084 0.00151 2.09357 A17 2.09938 -0.00041 -0.00044 -0.00179 -0.00224 2.09714 A18 2.09168 -0.00002 -0.00021 0.00100 0.00077 2.09245 A19 2.13096 0.00115 -0.01347 0.00872 -0.00808 2.12288 A20 2.01414 -0.00264 0.00193 -0.02816 -0.02569 1.98845 A21 1.70055 0.00206 -0.02003 0.00899 -0.01460 1.68595 A22 1.85950 0.00016 0.00399 0.00176 0.00583 1.86533 A23 2.03013 -0.00065 -0.00723 0.00415 -0.00502 2.02511 A24 1.91916 0.00041 0.00741 0.01065 0.01900 1.93816 A25 1.96300 -0.00084 0.00057 -0.01167 -0.01096 1.95204 A26 1.84907 0.00077 0.00829 0.00298 0.01207 1.86114 A27 1.91147 -0.00012 -0.00477 -0.00929 -0.01421 1.89726 A28 1.95177 -0.00009 -0.01159 0.00611 -0.00709 1.94468 A29 1.96688 -0.00097 -0.00154 -0.01737 -0.01848 1.94840 A30 1.90018 0.00140 0.00284 0.01564 0.01912 1.91930 A31 1.88654 0.00031 0.01095 0.01023 0.02142 1.90797 A32 1.87881 0.00015 0.00290 0.00246 0.00597 1.88478 A33 1.87622 -0.00079 -0.00310 -0.01733 -0.02065 1.85557 A34 3.94929 -0.00024 0.00019 0.01480 0.01397 3.96326 A35 2.01123 0.00061 -0.00570 0.01481 0.00901 2.02024 D1 -0.07971 0.00055 -0.00290 0.02273 0.01986 -0.05986 D2 2.99903 0.00132 -0.00626 0.04255 0.03660 3.03563 D3 3.00762 0.00063 0.00038 0.04483 0.04505 3.05267 D4 -0.19682 0.00139 -0.00298 0.06465 0.06179 -0.13503 D5 -3.07054 -0.00069 -0.00314 -0.03502 -0.03817 -3.10871 D6 0.06586 -0.00065 -0.00107 -0.02847 -0.02958 0.03628 D7 0.12280 -0.00069 -0.00594 -0.05588 -0.06189 0.06092 D8 -3.02398 -0.00066 -0.00387 -0.04932 -0.05329 -3.07727 D9 -0.45587 0.00069 -0.02438 -0.02834 -0.05223 -0.50810 D10 1.67362 0.00031 -0.01981 -0.02316 -0.04297 1.63066 D11 -2.52967 -0.00035 -0.02273 -0.04521 -0.06768 -2.59735 D12 2.63201 0.00074 -0.02125 -0.00651 -0.02739 2.60462 D13 -1.52168 0.00036 -0.01667 -0.00133 -0.01812 -1.53980 D14 0.55822 -0.00030 -0.01960 -0.02338 -0.04284 0.51538 D15 0.03591 -0.00005 0.00459 -0.00031 0.00427 0.04019 D16 -3.11684 0.00021 0.00721 0.00709 0.01433 -3.10250 D17 -3.04675 -0.00077 0.00784 -0.01924 -0.01153 -3.05828 D18 0.08368 -0.00051 0.01046 -0.01184 -0.00147 0.08222 D19 0.27443 -0.00074 -0.01402 -0.04828 -0.06252 0.21191 D20 -1.73680 -0.00135 -0.00832 -0.06309 -0.07153 -1.80833 D21 2.41119 -0.00091 -0.00789 -0.05075 -0.05922 2.35197 D22 -2.92844 -0.00002 -0.01738 -0.02896 -0.04630 -2.97474 D23 1.34352 -0.00063 -0.01168 -0.04377 -0.05531 1.28821 D24 -0.79168 -0.00019 -0.01125 -0.03143 -0.04300 -0.83468 D25 -0.00686 0.00027 0.00340 0.01162 0.01502 0.00815 D26 3.12227 0.00035 0.00383 0.01596 0.01980 -3.14111 D27 3.12951 0.00031 0.00547 0.01822 0.02364 -3.13003 D28 -0.02453 0.00039 0.00591 0.02255 0.02842 0.00389 D29 0.02353 -0.00038 -0.00233 -0.01691 -0.01925 0.00428 D30 -3.11168 -0.00032 -0.00310 -0.02001 -0.02309 -3.13478 D31 -3.10688 -0.00064 -0.00496 -0.02434 -0.02933 -3.13621 D32 0.04109 -0.00058 -0.00572 -0.02743 -0.03317 0.00792 D33 -0.03797 0.00023 -0.00170 0.01113 0.00945 -0.02852 D34 3.11602 0.00016 -0.00213 0.00684 0.00470 3.12072 D35 3.09726 0.00018 -0.00094 0.01421 0.01328 3.11054 D36 -0.03193 0.00011 -0.00137 0.00991 0.00853 -0.02340 D37 1.06855 0.00121 -0.08572 0.02255 -0.06312 1.00544 D38 -0.89185 0.00075 -0.07950 0.02489 -0.05364 -0.94549 D39 0.39414 -0.00041 0.06271 0.00148 0.06316 0.45730 D40 -1.80128 0.00053 0.06021 0.01153 0.07140 -1.72988 D41 0.87487 -0.00067 0.05571 -0.01095 0.04394 0.91882 D42 -1.30008 0.00041 0.05746 -0.00028 0.05707 -1.24301 D43 2.96129 0.00109 0.05420 0.01348 0.06710 3.02839 D44 -1.20805 0.00131 0.06074 0.01547 0.07607 -1.13199 D45 2.90018 0.00239 0.06249 0.02614 0.08919 2.98937 D46 0.87837 0.00307 0.05922 0.03991 0.09922 0.97759 Item Value Threshold Converged? Maximum Force 0.008778 0.000450 NO RMS Force 0.001276 0.000300 NO Maximum Displacement 0.176134 0.001800 NO RMS Displacement 0.037705 0.001200 NO Predicted change in Energy=-9.085335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.237619 0.258016 0.372859 2 6 0 -4.218269 1.262991 0.407710 3 1 0 -1.116060 -0.158464 0.456926 4 6 0 -1.881776 0.612968 0.514092 5 6 0 -3.835785 2.594384 0.655194 6 6 0 -2.495118 2.931915 0.817882 7 6 0 -1.512576 1.937523 0.729670 8 1 0 -4.598238 3.370201 0.719162 9 1 0 -2.209528 3.963014 1.015203 10 1 0 -0.462037 2.201883 0.837102 11 8 0 -6.074199 -0.356471 0.098829 12 16 0 -5.231879 -1.548293 0.938306 13 8 0 -5.136364 -1.305533 2.374880 14 6 0 -5.671847 1.011716 0.136947 15 1 0 -5.955473 1.363240 -0.879624 16 1 0 -6.323737 1.514085 0.882165 17 6 0 -3.585485 -1.182790 0.227045 18 1 0 -3.565325 -1.500529 -0.826645 19 1 0 -2.834695 -1.810715 0.757478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404587 0.000000 3 H 2.163685 3.412720 0.000000 4 C 1.408633 2.427560 1.088437 0.000000 5 C 2.428195 1.407178 3.874840 2.786409 0.000000 6 C 2.810532 2.433680 3.403312 2.417849 1.392043 7 C 2.433892 2.807032 2.150529 1.391843 2.415433 8 H 3.414222 2.163727 4.964455 3.876024 1.089642 9 H 3.898280 3.419680 4.300456 3.403137 2.155799 10 H 3.420233 3.895533 2.478612 2.155144 3.401371 11 O 2.915283 2.482446 4.974995 4.323039 3.745341 12 S 2.749465 3.035170 4.370734 4.009264 4.380754 13 O 3.171436 3.363030 4.599691 4.211356 4.456251 14 C 2.559138 1.499780 4.714541 3.829605 2.478818 15 H 3.190135 2.164522 5.246128 4.370396 2.892137 16 H 3.370643 2.172822 5.486178 4.547363 2.721850 17 C 1.489360 2.532765 2.683309 2.491940 3.809594 18 H 2.153760 3.096290 3.073693 3.016419 4.363176 19 H 2.142411 3.388846 2.402909 2.615632 4.518577 6 7 8 9 10 6 C 0.000000 7 C 1.400709 0.000000 8 H 2.150571 3.402057 0.000000 9 H 1.087962 2.160992 2.478912 0.000000 10 H 2.160263 1.088605 4.299656 2.487373 0.000000 11 O 4.913282 5.144781 4.056027 5.867996 6.211810 12 S 5.251345 5.101731 4.963982 6.286098 6.068398 13 O 5.230333 5.133806 4.989336 6.178404 6.042852 14 C 3.773916 4.302089 2.655948 4.633481 5.389697 15 H 4.161289 4.760143 2.902774 4.937742 5.816211 16 H 4.083222 4.832166 2.539505 4.789747 5.902087 17 C 4.297532 3.779674 4.690158 5.384584 4.645870 18 H 4.847306 4.296056 5.213487 5.922912 5.109433 19 H 4.755155 3.974677 5.472974 5.813192 4.662273 11 12 13 14 15 11 O 0.000000 12 S 1.683646 0.000000 13 O 2.638306 1.460069 0.000000 14 C 1.426631 2.718345 3.265690 0.000000 15 H 1.982138 3.507917 4.287783 1.112398 0.000000 16 H 2.043248 3.251687 3.404159 1.110264 1.806177 17 C 2.625441 1.830327 2.652072 3.029337 3.650182 18 H 2.908577 2.427908 3.571548 3.417209 3.730521 19 H 3.611513 2.418275 2.858125 4.049766 4.742715 16 17 18 19 16 H 0.000000 17 C 3.898762 0.000000 18 H 4.429082 1.100740 0.000000 19 H 4.821126 1.113253 1.771858 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.539128 -0.621813 -0.371844 2 6 0 0.638289 0.760056 -0.140613 3 1 0 1.626424 -2.489943 -0.468863 4 6 0 1.691927 -1.423635 -0.260557 5 6 0 1.868977 1.306433 0.268079 6 6 0 2.997285 0.501722 0.399013 7 6 0 2.910859 -0.867456 0.116403 8 1 0 1.939458 2.372234 0.483534 9 1 0 3.942983 0.932040 0.721728 10 1 0 3.796245 -1.495391 0.199165 11 8 0 -1.778433 1.136098 -0.565568 12 16 0 -2.167303 -0.382236 0.049335 13 8 0 -2.019181 -0.490251 1.497849 14 6 0 -0.493079 1.719893 -0.359840 15 1 0 -0.350089 2.298125 -1.299324 16 1 0 -0.599320 2.432998 0.484484 17 6 0 -0.757173 -1.278981 -0.697310 18 1 0 -0.910417 -1.358029 -1.784461 19 1 0 -0.764807 -2.320358 -0.303853 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0491540 0.7562567 0.6360591 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 343.4675969255 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003961 -0.001941 -0.001166 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768427955560E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-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 6 -0.000492496 -0.000206995 0.000571287 2 6 0.001809970 0.000844661 -0.002149152 3 1 0.000207203 -0.000145981 0.000345959 4 6 -0.000244227 -0.000905985 0.000317410 5 6 -0.001012822 -0.000219102 -0.000505783 6 6 0.000672176 0.000152636 0.000327630 7 6 0.000417337 0.000812348 0.000114314 8 1 -0.000029200 0.000207077 -0.000126792 9 1 -0.000021373 0.000265250 -0.000189586 10 1 0.000225901 -0.000070134 0.000079341 11 8 -0.000040271 -0.003492307 0.003774783 12 16 0.000244435 0.000936571 -0.004415643 13 8 -0.001168669 0.001746790 -0.000106582 14 6 -0.001833804 -0.000275651 0.000172705 15 1 0.000545450 0.001243070 -0.000534845 16 1 0.000316127 -0.000866657 0.000950164 17 6 0.002932748 -0.000078822 0.005358393 18 1 -0.001275916 0.000176046 -0.002032254 19 1 -0.001252568 -0.000122816 -0.001951349 ------------------------------------------------------------------- Cartesian Forces: Max 0.005358393 RMS 0.001454183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003788503 RMS 0.000743685 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -1.14D-03 DEPred=-9.09D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 3.2364D+00 9.8513D-01 Trust test= 1.25D+00 RLast= 3.28D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00390 0.01035 0.01701 0.01922 0.02016 Eigenvalues --- 0.02037 0.02137 0.02154 0.02199 0.02240 Eigenvalues --- 0.02444 0.03828 0.06137 0.07050 0.07661 Eigenvalues --- 0.08805 0.09687 0.11657 0.12047 0.12721 Eigenvalues --- 0.15991 0.16000 0.16008 0.16043 0.16531 Eigenvalues --- 0.21059 0.21996 0.22015 0.22703 0.23747 Eigenvalues --- 0.24346 0.31346 0.33598 0.33658 0.33685 Eigenvalues --- 0.33718 0.34299 0.36892 0.37211 0.37477 Eigenvalues --- 0.37758 0.39338 0.40183 0.41310 0.42795 Eigenvalues --- 0.46166 0.48214 0.49143 0.51477 0.55660 Eigenvalues --- 0.92145 RFO step: Lambda=-5.20930142D-04 EMin= 3.89741378D-03 Quartic linear search produced a step of 0.70751. Iteration 1 RMS(Cart)= 0.04331763 RMS(Int)= 0.00080069 Iteration 2 RMS(Cart)= 0.00100104 RMS(Int)= 0.00027121 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00027121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65428 0.00023 0.00477 -0.00039 0.00401 2.65830 R2 2.66193 0.00032 -0.00315 0.00120 -0.00202 2.65991 R3 2.81448 -0.00001 -0.00263 -0.00068 -0.00329 2.81119 R4 2.65918 0.00008 0.00184 -0.00034 0.00144 2.66063 R5 2.83417 0.00160 -0.00279 0.00476 0.00170 2.83588 R6 2.05685 0.00023 -0.00058 0.00086 0.00028 2.05713 R7 2.63020 0.00102 0.00064 0.00178 0.00248 2.63269 R8 2.63058 0.00102 0.00024 0.00188 0.00219 2.63277 R9 2.05912 0.00016 -0.00046 0.00072 0.00026 2.05939 R10 2.64696 0.00038 -0.00212 0.00111 -0.00087 2.64608 R11 2.05595 0.00021 -0.00039 0.00074 0.00034 2.05630 R12 2.05716 0.00021 0.00012 0.00052 0.00064 2.05781 R13 3.18163 -0.00379 -0.01247 -0.00604 -0.01830 3.16333 R14 2.69594 0.00097 -0.00415 0.00301 -0.00116 2.69478 R15 2.75913 0.00011 0.00518 -0.00010 0.00508 2.76421 R16 3.45882 -0.00045 -0.00706 -0.00161 -0.00846 3.45036 R17 2.10213 0.00074 -0.00594 0.00239 -0.00355 2.09858 R18 2.09810 0.00006 0.00544 -0.00017 0.00527 2.10337 R19 2.08010 0.00187 -0.00451 0.00729 0.00278 2.08288 R20 2.10374 -0.00171 -0.00102 -0.00458 -0.00561 2.09814 A1 2.08200 0.00016 0.00176 0.00055 0.00221 2.08421 A2 2.13120 -0.00029 -0.00723 0.00214 -0.00603 2.12517 A3 2.06963 0.00013 0.00608 -0.00255 0.00416 2.07379 A4 2.08467 0.00012 -0.00260 0.00038 -0.00219 2.08248 A5 2.15593 0.00000 0.00283 0.00374 0.00535 2.16128 A6 2.04171 -0.00010 0.00029 -0.00344 -0.00240 2.03931 A7 2.08665 0.00013 0.00166 0.00049 0.00229 2.08893 A8 2.10674 -0.00007 -0.00020 0.00027 -0.00025 2.10649 A9 2.08980 -0.00006 -0.00146 -0.00076 -0.00208 2.08772 A10 2.10801 -0.00006 0.00065 0.00027 0.00066 2.10867 A11 2.08723 0.00013 0.00058 0.00064 0.00133 2.08856 A12 2.08795 -0.00007 -0.00120 -0.00092 -0.00201 2.08594 A13 2.08987 0.00001 0.00028 0.00024 0.00046 2.09033 A14 2.09880 -0.00011 -0.00075 -0.00095 -0.00167 2.09713 A15 2.09452 0.00010 0.00047 0.00070 0.00121 2.09572 A16 2.09357 -0.00015 0.00107 -0.00089 0.00009 2.09366 A17 2.09714 -0.00004 -0.00159 -0.00037 -0.00192 2.09522 A18 2.09245 0.00019 0.00055 0.00126 0.00185 2.09430 A19 2.12288 -0.00036 -0.00572 0.00415 -0.00220 2.12068 A20 1.98845 -0.00178 -0.01818 -0.01511 -0.03319 1.95526 A21 1.68595 0.00178 -0.01033 0.01630 0.00560 1.69155 A22 1.86533 -0.00003 0.00412 0.00028 0.00412 1.86946 A23 2.02511 0.00015 -0.00355 0.00678 0.00223 2.02734 A24 1.93816 -0.00089 0.01344 -0.00606 0.00785 1.94601 A25 1.95204 -0.00041 -0.00776 -0.00374 -0.01135 1.94069 A26 1.86114 -0.00017 0.00854 -0.00909 -0.00019 1.86095 A27 1.89726 0.00073 -0.01005 0.00843 -0.00171 1.89555 A28 1.94468 0.00001 -0.00502 0.00550 -0.00025 1.94443 A29 1.94840 0.00004 -0.01308 -0.00493 -0.01775 1.93064 A30 1.91930 0.00067 0.01353 0.00893 0.02256 1.94185 A31 1.90797 -0.00105 0.01516 -0.01446 0.00071 1.90867 A32 1.88478 0.00036 0.00422 0.00345 0.00773 1.89251 A33 1.85557 -0.00003 -0.01461 0.00153 -0.01303 1.84253 A34 3.96326 -0.00075 0.00989 0.00072 0.01008 3.97335 A35 2.02024 0.00045 0.00638 0.00626 0.01256 2.03280 D1 -0.05986 0.00029 0.01405 0.01589 0.02995 -0.02990 D2 3.03563 0.00090 0.02590 0.03382 0.05988 3.09551 D3 3.05267 0.00014 0.03187 0.02134 0.05301 3.10568 D4 -0.13503 0.00074 0.04372 0.03927 0.08294 -0.05209 D5 -3.10871 -0.00031 -0.02701 -0.01060 -0.03761 3.13686 D6 0.03628 -0.00030 -0.02093 -0.00965 -0.03058 0.00570 D7 0.06092 -0.00016 -0.04379 -0.01593 -0.05982 0.00109 D8 -3.07727 -0.00015 -0.03770 -0.01499 -0.05279 -3.13006 D9 -0.50810 0.00082 -0.03695 -0.00601 -0.04272 -0.55082 D10 1.63066 -0.00049 -0.03040 -0.02430 -0.05455 1.57611 D11 -2.59735 -0.00008 -0.04788 -0.01975 -0.06757 -2.66492 D12 2.60462 0.00067 -0.01938 -0.00055 -0.01983 2.58480 D13 -1.53980 -0.00065 -0.01282 -0.01884 -0.03165 -1.57145 D14 0.51538 -0.00023 -0.03031 -0.01429 -0.04467 0.47070 D15 0.04019 -0.00007 0.00302 -0.00998 -0.00697 0.03322 D16 -3.10250 -0.00003 0.01014 -0.00967 0.00048 -3.10203 D17 -3.05828 -0.00063 -0.00816 -0.02693 -0.03504 -3.09332 D18 0.08222 -0.00059 -0.00104 -0.02663 -0.02759 0.05462 D19 0.21191 -0.00069 -0.04423 -0.03018 -0.07457 0.13733 D20 -1.80833 -0.00114 -0.05061 -0.03644 -0.08713 -1.89546 D21 2.35197 -0.00115 -0.04190 -0.04036 -0.08252 2.26945 D22 -2.97474 -0.00009 -0.03276 -0.01257 -0.04533 -3.02007 D23 1.28821 -0.00054 -0.03913 -0.01883 -0.05789 1.23032 D24 -0.83468 -0.00056 -0.03042 -0.02275 -0.05327 -0.88795 D25 0.00815 0.00007 0.01063 -0.00281 0.00776 0.01592 D26 -3.14111 0.00006 0.01401 -0.00232 0.01168 -3.12943 D27 -3.13003 0.00008 0.01673 -0.00187 0.01478 -3.11525 D28 0.00389 0.00007 0.02011 -0.00137 0.01870 0.02259 D29 0.00428 -0.00017 -0.01362 -0.00248 -0.01605 -0.01177 D30 -3.13478 -0.00009 -0.01634 -0.00034 -0.01666 3.13175 D31 -3.13621 -0.00021 -0.02075 -0.00279 -0.02349 3.12348 D32 0.00792 -0.00013 -0.02347 -0.00065 -0.02410 -0.01618 D33 -0.02852 0.00017 0.00669 0.00891 0.01561 -0.01290 D34 3.12072 0.00018 0.00333 0.00843 0.01171 3.13244 D35 3.11054 0.00009 0.00939 0.00678 0.01622 3.12676 D36 -0.02340 0.00010 0.00603 0.00629 0.01232 -0.01108 D37 1.00544 0.00130 -0.04465 0.03958 -0.00478 1.00066 D38 -0.94549 0.00094 -0.03795 0.03529 -0.00240 -0.94789 D39 0.45730 -0.00046 0.04469 -0.01217 0.03226 0.48955 D40 -1.72988 0.00012 0.05052 -0.00469 0.04580 -1.68408 D41 0.91882 -0.00047 0.03109 -0.02297 0.00802 0.92684 D42 -1.24301 0.00021 0.04037 -0.01022 0.03024 -1.21278 D43 3.02839 0.00060 0.04747 -0.00631 0.04111 3.06950 D44 -1.13199 0.00075 0.05382 -0.01323 0.04057 -1.09141 D45 2.98937 0.00143 0.06310 -0.00048 0.06279 3.05216 D46 0.97759 0.00182 0.07020 0.00343 0.07366 1.05124 Item Value Threshold Converged? Maximum Force 0.003789 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.198729 0.001800 NO RMS Displacement 0.043311 0.001200 NO Predicted change in Energy=-5.190056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.232454 0.254775 0.389576 2 6 0 -4.215540 1.260912 0.397629 3 1 0 -1.116935 -0.168076 0.562088 4 6 0 -1.880881 0.607424 0.563144 5 6 0 -3.831860 2.597922 0.615558 6 6 0 -2.491085 2.937484 0.783005 7 6 0 -1.511247 1.937765 0.748760 8 1 0 -4.592586 3.376992 0.659891 9 1 0 -2.205762 3.975497 0.941684 10 1 0 -0.461418 2.200055 0.870685 11 8 0 -6.070774 -0.364431 0.099692 12 16 0 -5.224282 -1.559124 0.911050 13 8 0 -5.148981 -1.298329 2.348402 14 6 0 -5.675735 1.004207 0.165297 15 1 0 -6.004680 1.390300 -0.822622 16 1 0 -6.298504 1.477804 0.956974 17 6 0 -3.581788 -1.179986 0.209479 18 1 0 -3.569262 -1.451370 -0.858727 19 1 0 -2.832234 -1.840679 0.693615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406711 0.000000 3 H 2.164251 3.416198 0.000000 4 C 1.407564 2.430036 1.088584 0.000000 5 C 2.429134 1.407942 3.876135 2.787678 0.000000 6 C 2.810932 2.435807 3.403174 2.418650 1.393204 7 C 2.433931 2.809738 2.150556 1.393158 2.416360 8 H 3.416324 2.165350 4.965604 3.877269 1.089780 9 H 3.899063 3.421137 4.301027 3.404813 2.155983 10 H 3.419681 3.898616 2.476485 2.155442 3.403419 11 O 2.919505 2.484431 4.979246 4.326025 3.748918 12 S 2.744001 3.038710 4.350527 3.999162 4.393994 13 O 3.149954 3.350603 4.552558 4.183243 4.462996 14 C 2.565458 1.500681 4.723807 3.836227 2.478415 15 H 3.231730 2.169510 5.313756 4.420289 2.871909 16 H 3.349389 2.167636 5.451010 4.519740 2.730488 17 C 1.487619 2.528839 2.687712 2.492589 3.807890 18 H 2.140708 3.058198 3.111184 3.018440 4.317318 19 H 2.154888 3.408960 2.399406 2.629696 4.550442 6 7 8 9 10 6 C 0.000000 7 C 1.400248 0.000000 8 H 2.150496 3.402047 0.000000 9 H 1.088145 2.161463 2.476801 0.000000 10 H 2.161258 1.088946 4.300717 2.489974 0.000000 11 O 4.917695 5.148852 4.061663 5.872158 6.215778 12 S 5.263671 5.103057 4.982705 6.304318 6.067778 13 O 5.239941 5.124867 5.001926 6.201180 6.032875 14 C 3.776390 4.307542 2.654797 4.633795 5.395992 15 H 4.161390 4.791649 2.852858 4.922174 5.852413 16 H 4.081344 4.813807 2.570083 4.794709 5.882233 17 C 4.297921 3.781314 4.689417 5.385961 4.647427 18 H 4.808303 4.278513 5.163958 5.878051 5.097300 19 H 4.791159 4.003084 5.506729 5.855075 4.688246 11 12 13 14 15 11 O 0.000000 12 S 1.673960 0.000000 13 O 2.603567 1.462759 0.000000 14 C 1.426018 2.707512 3.216378 0.000000 15 H 1.983459 3.509093 4.244566 1.110521 0.000000 16 H 2.044657 3.221644 3.311251 1.113053 1.805811 17 C 2.621495 1.825851 2.654259 3.026097 3.679947 18 H 2.890945 2.425451 3.578353 3.393480 3.742679 19 H 3.608351 2.418356 2.898238 4.056845 4.775208 16 17 18 19 16 H 0.000000 17 C 3.873389 0.000000 18 H 4.396088 1.102211 0.000000 19 H 4.805904 1.110286 1.761970 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537650 -0.627598 -0.353214 2 6 0 0.639232 0.759936 -0.145209 3 1 0 1.609403 -2.507752 -0.371908 4 6 0 1.683918 -1.432928 -0.216292 5 6 0 1.878550 1.311632 0.231653 6 6 0 3.008283 0.506716 0.361381 7 6 0 2.911011 -0.870612 0.128575 8 1 0 1.955118 2.380407 0.430342 9 1 0 3.962816 0.945870 0.644347 10 1 0 3.793496 -1.501928 0.220575 11 8 0 -1.783539 1.132172 -0.550198 12 16 0 -2.168350 -0.388586 0.034057 13 8 0 -2.014760 -0.473430 1.486255 14 6 0 -0.503410 1.716902 -0.320221 15 1 0 -0.369646 2.349729 -1.222936 16 1 0 -0.611364 2.381152 0.566348 17 6 0 -0.754427 -1.273686 -0.708339 18 1 0 -0.881271 -1.312228 -1.802549 19 1 0 -0.783406 -2.329992 -0.367586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0651040 0.7572456 0.6348481 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 343.6604909893 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000623 -0.000386 0.000079 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774763931483E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001379464 0.001474842 0.000422074 2 6 0.003175011 0.001093351 -0.000967801 3 1 0.000057311 -0.000097852 -0.000326052 4 6 -0.000020381 -0.000100812 0.000694586 5 6 -0.000721266 -0.001182530 -0.000113003 6 6 0.000171543 -0.000181179 -0.000080746 7 6 0.000198622 0.000304326 -0.000135523 8 1 0.000010713 0.000047306 -0.000530191 9 1 0.000001642 0.000072391 0.000103604 10 1 -0.000046811 -0.000010825 0.000250676 11 8 -0.001891562 -0.001130983 -0.000302094 12 16 0.000704935 -0.000605155 0.000868168 13 8 -0.000491029 0.000068415 -0.000925174 14 6 -0.001669566 0.001299319 0.001634549 15 1 0.000544820 0.000928198 -0.001125445 16 1 0.000590655 -0.001211491 0.000210252 17 6 0.002880290 -0.001002992 0.003096028 18 1 -0.001646809 -0.000358649 -0.002304275 19 1 -0.000468655 0.000594320 -0.000469633 ------------------------------------------------------------------- Cartesian Forces: Max 0.003175011 RMS 0.001080348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002302774 RMS 0.000537188 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -6.34D-04 DEPred=-5.19D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 3.2364D+00 8.9659D-01 Trust test= 1.22D+00 RLast= 2.99D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00334 0.00931 0.01695 0.01931 0.02014 Eigenvalues --- 0.02034 0.02141 0.02153 0.02196 0.02258 Eigenvalues --- 0.02452 0.03809 0.05907 0.07295 0.07800 Eigenvalues --- 0.08773 0.09558 0.11578 0.12012 0.12683 Eigenvalues --- 0.15994 0.16000 0.16008 0.16043 0.16508 Eigenvalues --- 0.20938 0.21743 0.22004 0.22716 0.23620 Eigenvalues --- 0.24373 0.31351 0.33582 0.33658 0.33686 Eigenvalues --- 0.33716 0.34065 0.36975 0.37223 0.37480 Eigenvalues --- 0.37736 0.39408 0.40192 0.41482 0.42799 Eigenvalues --- 0.46453 0.48295 0.50069 0.51322 0.55567 Eigenvalues --- 0.92689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-6.75284622D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36452 -0.36452 Iteration 1 RMS(Cart)= 0.02507863 RMS(Int)= 0.00033118 Iteration 2 RMS(Cart)= 0.00036196 RMS(Int)= 0.00013437 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65830 -0.00110 0.00146 -0.00167 -0.00037 2.65793 R2 2.65991 0.00021 -0.00074 0.00003 -0.00074 2.65917 R3 2.81119 0.00091 -0.00120 0.00124 0.00008 2.81127 R4 2.66063 -0.00125 0.00053 -0.00210 -0.00160 2.65903 R5 2.83588 0.00146 0.00062 0.00322 0.00370 2.83957 R6 2.05713 0.00011 0.00010 0.00007 0.00018 2.05730 R7 2.63269 0.00017 0.00091 0.00004 0.00098 2.63367 R8 2.63277 0.00020 0.00080 0.00011 0.00095 2.63372 R9 2.05939 0.00000 0.00010 0.00007 0.00016 2.05955 R10 2.64608 -0.00012 -0.00032 -0.00059 -0.00085 2.64524 R11 2.05630 0.00008 0.00013 0.00002 0.00014 2.05644 R12 2.05781 -0.00002 0.00024 -0.00040 -0.00017 2.05764 R13 3.16333 0.00083 -0.00667 0.00435 -0.00225 3.16108 R14 2.69478 0.00169 -0.00042 0.00340 0.00293 2.69771 R15 2.76421 -0.00092 0.00185 -0.00097 0.00088 2.76510 R16 3.45036 0.00052 -0.00308 0.00151 -0.00143 3.44893 R17 2.09858 0.00116 -0.00129 0.00246 0.00117 2.09975 R18 2.10337 -0.00070 0.00192 -0.00236 -0.00044 2.10292 R19 2.08288 0.00230 0.00101 0.00561 0.00663 2.08950 R20 2.09814 -0.00087 -0.00204 -0.00283 -0.00487 2.09326 A1 2.08421 -0.00005 0.00080 -0.00007 0.00071 2.08492 A2 2.12517 0.00030 -0.00220 -0.00037 -0.00296 2.12221 A3 2.07379 -0.00025 0.00152 0.00044 0.00226 2.07605 A4 2.08248 0.00043 -0.00080 0.00112 0.00034 2.08282 A5 2.16128 -0.00012 0.00195 -0.00044 0.00088 2.16216 A6 2.03931 -0.00032 -0.00087 -0.00059 -0.00111 2.03820 A7 2.08893 -0.00004 0.00083 -0.00028 0.00061 2.08954 A8 2.10649 -0.00007 -0.00009 -0.00035 -0.00057 2.10592 A9 2.08772 0.00012 -0.00076 0.00067 -0.00003 2.08769 A10 2.10867 0.00003 0.00024 -0.00052 -0.00041 2.10826 A11 2.08856 -0.00006 0.00049 0.00052 0.00106 2.08962 A12 2.08594 0.00003 -0.00073 0.00002 -0.00065 2.08529 A13 2.09033 -0.00004 0.00017 0.00033 0.00048 2.09081 A14 2.09713 0.00001 -0.00061 -0.00028 -0.00088 2.09625 A15 2.09572 0.00003 0.00044 -0.00005 0.00040 2.09612 A16 2.09366 -0.00030 0.00003 -0.00027 -0.00026 2.09340 A17 2.09522 0.00017 -0.00070 0.00030 -0.00039 2.09483 A18 2.09430 0.00012 0.00067 -0.00003 0.00065 2.09495 A19 2.12068 -0.00096 -0.00080 -0.01068 -0.01185 2.10883 A20 1.95526 -0.00036 -0.01210 0.00009 -0.01194 1.94332 A21 1.69155 0.00037 0.00204 -0.00697 -0.00507 1.68648 A22 1.86946 0.00020 0.00150 0.00413 0.00554 1.87500 A23 2.02734 0.00047 0.00081 -0.00142 -0.00115 2.02619 A24 1.94601 -0.00109 0.00286 -0.00433 -0.00122 1.94479 A25 1.94069 -0.00007 -0.00414 -0.00060 -0.00470 1.93600 A26 1.86095 -0.00045 -0.00007 -0.00173 -0.00160 1.85935 A27 1.89555 0.00077 -0.00062 0.00810 0.00741 1.90297 A28 1.94443 0.00013 -0.00009 -0.00465 -0.00510 1.93933 A29 1.93064 0.00046 -0.00647 0.00037 -0.00613 1.92451 A30 1.94185 -0.00015 0.00822 0.00312 0.01137 1.95322 A31 1.90867 -0.00115 0.00026 -0.01178 -0.01158 1.89709 A32 1.89251 0.00026 0.00282 0.00619 0.00904 1.90155 A33 1.84253 0.00045 -0.00475 0.00720 0.00251 1.84505 A34 3.97335 -0.00062 0.00368 -0.00576 -0.00237 3.97098 A35 2.03280 0.00014 0.00458 -0.00301 0.00152 2.03431 D1 -0.02990 0.00003 0.01092 0.00573 0.01664 -0.01327 D2 3.09551 0.00017 0.02183 0.01318 0.03506 3.13057 D3 3.10568 -0.00010 0.01932 0.00644 0.02568 3.13137 D4 -0.05209 0.00004 0.03023 0.01389 0.04411 -0.00798 D5 3.13686 0.00008 -0.01371 0.00564 -0.00808 3.12878 D6 0.00570 0.00005 -0.01115 0.00098 -0.01016 -0.00445 D7 0.00109 0.00020 -0.02181 0.00495 -0.01687 -0.01577 D8 -3.13006 0.00016 -0.01924 0.00029 -0.01895 3.13418 D9 -0.55082 0.00025 -0.01557 -0.01209 -0.02759 -0.57842 D10 1.57611 -0.00081 -0.01988 -0.03004 -0.04985 1.52626 D11 -2.66492 -0.00006 -0.02463 -0.01895 -0.04356 -2.70848 D12 2.58480 0.00013 -0.00723 -0.01139 -0.01859 2.56620 D13 -1.57145 -0.00093 -0.01154 -0.02933 -0.04086 -1.61231 D14 0.47070 -0.00018 -0.01628 -0.01824 -0.03456 0.43614 D15 0.03322 -0.00007 -0.00254 -0.00825 -0.01078 0.02243 D16 -3.10203 -0.00021 0.00017 -0.01150 -0.01132 -3.11335 D17 -3.09332 -0.00020 -0.01277 -0.01519 -0.02793 -3.12125 D18 0.05462 -0.00035 -0.01006 -0.01844 -0.02847 0.02615 D19 0.13733 -0.00039 -0.02718 -0.02408 -0.05134 0.08599 D20 -1.89546 -0.00052 -0.03176 -0.02107 -0.05286 -1.94832 D21 2.26945 -0.00070 -0.03008 -0.02800 -0.05822 2.21123 D22 -3.02007 -0.00024 -0.01652 -0.01679 -0.03334 -3.05341 D23 1.23032 -0.00038 -0.02110 -0.01378 -0.03485 1.19547 D24 -0.88795 -0.00056 -0.01942 -0.02071 -0.04022 -0.92817 D25 0.01592 -0.00009 0.00283 -0.00536 -0.00254 0.01337 D26 -3.12943 -0.00013 0.00426 -0.00558 -0.00133 -3.13077 D27 -3.11525 -0.00012 0.00539 -0.01001 -0.00462 -3.11987 D28 0.02259 -0.00017 0.00682 -0.01023 -0.00342 0.01918 D29 -0.01177 0.00004 -0.00585 0.00396 -0.00188 -0.01365 D30 3.13175 0.00006 -0.00607 0.00521 -0.00086 3.13089 D31 3.12348 0.00019 -0.00856 0.00720 -0.00134 3.12214 D32 -0.01618 0.00020 -0.00878 0.00846 -0.00032 -0.01650 D33 -0.01290 0.00004 0.00569 0.00289 0.00857 -0.00433 D34 3.13244 0.00008 0.00427 0.00311 0.00737 3.13981 D35 3.12676 0.00003 0.00591 0.00163 0.00755 3.13431 D36 -0.01108 0.00007 0.00449 0.00185 0.00635 -0.00473 D37 1.00066 0.00067 -0.00174 -0.02766 -0.02930 0.97136 D38 -0.94789 0.00037 -0.00087 -0.02892 -0.02965 -0.97754 D39 0.48955 0.00001 0.01176 0.03281 0.04439 0.53394 D40 -1.68408 0.00015 0.01670 0.03598 0.05263 -1.63145 D41 0.92684 0.00001 0.00292 0.01800 0.02091 0.94775 D42 -1.21278 0.00014 0.01102 0.02876 0.03974 -1.17303 D43 3.06950 0.00008 0.01498 0.02311 0.03808 3.10758 D44 -1.09141 0.00019 0.01479 0.01952 0.03435 -1.05707 D45 3.05216 0.00032 0.02289 0.03028 0.05317 3.10533 D46 1.05124 0.00026 0.02685 0.02463 0.05151 1.10276 Item Value Threshold Converged? Maximum Force 0.002303 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.087398 0.001800 NO RMS Displacement 0.025104 0.001200 NO Predicted change in Energy=-1.586713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.229294 0.253062 0.395280 2 6 0 -4.212288 1.259028 0.389002 3 1 0 -1.117346 -0.171509 0.604662 4 6 0 -1.880363 0.604837 0.587054 5 6 0 -3.829748 2.597992 0.590885 6 6 0 -2.490034 2.938147 0.769423 7 6 0 -1.511651 1.937055 0.764767 8 1 0 -4.589119 3.379431 0.613642 9 1 0 -2.205682 3.978458 0.914759 10 1 0 -0.463661 2.198644 0.902243 11 8 0 -6.063371 -0.373661 0.088015 12 16 0 -5.216865 -1.559397 0.909973 13 8 0 -5.150976 -1.270381 2.342858 14 6 0 -5.677116 0.997606 0.179588 15 1 0 -6.027880 1.407769 -0.791680 16 1 0 -6.281672 1.442707 1.001028 17 6 0 -3.579056 -1.179625 0.199811 18 1 0 -3.594120 -1.426614 -0.877864 19 1 0 -2.825765 -1.854408 0.651735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406514 0.000000 3 H 2.164353 3.416373 0.000000 4 C 1.407174 2.430034 1.088677 0.000000 5 C 2.428477 1.407096 3.876525 2.787971 0.000000 6 C 2.810012 2.435224 3.403142 2.418531 1.393705 7 C 2.433650 2.809690 2.151082 1.393677 2.416743 8 H 3.416282 2.165312 4.966131 3.877684 1.089866 9 H 3.898232 3.420261 4.301495 3.405075 2.155962 10 H 3.419214 3.898525 2.476587 2.155599 3.403963 11 O 2.918764 2.486518 4.977042 4.324818 3.751355 12 S 2.738677 3.037120 4.338836 3.990042 4.394290 13 O 3.131581 3.331155 4.527583 4.158870 4.447398 14 C 2.567626 1.502637 4.726417 3.838702 2.478542 15 H 3.251815 2.170831 5.343896 4.443816 2.856554 16 H 3.331546 2.165794 5.425224 4.499436 2.741319 17 C 1.487660 2.526618 2.690765 2.493957 3.806070 18 H 2.138996 3.033109 3.147631 3.034756 4.290710 19 H 2.161026 3.418326 2.398554 2.635499 4.564597 6 7 8 9 10 6 C 0.000000 7 C 1.399800 0.000000 8 H 2.150617 3.402072 0.000000 9 H 1.088221 2.161365 2.475939 0.000000 10 H 2.161179 1.088858 4.300808 2.490489 0.000000 11 O 4.919463 5.149326 4.066374 5.874198 6.215824 12 S 5.261488 5.096555 4.987373 6.303576 6.059362 13 O 5.221878 5.101245 4.992656 6.185832 6.006698 14 C 3.777710 4.310000 2.654285 4.634308 5.398596 15 H 4.158780 4.806141 2.816454 4.912186 5.869871 16 H 4.082462 4.801385 2.601097 4.801163 5.867747 17 C 4.297263 3.782464 4.687907 5.385455 4.648849 18 H 4.794131 4.283595 5.129588 5.861404 5.109897 19 H 4.805741 4.014333 5.523036 5.871627 4.697820 11 12 13 14 15 11 O 0.000000 12 S 1.672769 0.000000 13 O 2.592468 1.463226 0.000000 14 C 1.427568 2.698806 3.178101 0.000000 15 H 1.987112 3.515315 4.215065 1.111139 0.000000 16 H 2.044612 3.186649 3.231072 1.112819 1.810920 17 C 2.614172 1.825096 2.659289 3.023673 3.697891 18 H 2.852863 2.418117 3.580678 3.366588 3.736889 19 H 3.604508 2.423030 2.933869 4.060432 4.793619 16 17 18 19 16 H 0.000000 17 C 3.850027 0.000000 18 H 4.357312 1.105718 0.000000 19 H 4.789182 1.107707 1.764383 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535893 -0.629150 -0.349633 2 6 0 0.637409 0.759615 -0.151373 3 1 0 1.603370 -2.511921 -0.339993 4 6 0 1.679590 -1.435066 -0.199310 5 6 0 1.878569 1.315552 0.209701 6 6 0 3.008299 0.510837 0.345929 7 6 0 2.908048 -0.869776 0.137845 8 1 0 1.958520 2.387299 0.390738 9 1 0 3.964818 0.954005 0.615926 10 1 0 3.788552 -1.501878 0.241623 11 8 0 -1.788936 1.123578 -0.555294 12 16 0 -2.165342 -0.395147 0.036273 13 8 0 -1.994060 -0.458687 1.488050 14 6 0 -0.514387 1.713294 -0.298957 15 1 0 -0.380212 2.378830 -1.178552 16 1 0 -0.632490 2.338173 0.614249 17 6 0 -0.753999 -1.271378 -0.719574 18 1 0 -0.882127 -1.268598 -1.817840 19 1 0 -0.787523 -2.336240 -0.416327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0697574 0.7593549 0.6365586 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 343.8663215319 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000705 -0.000860 -0.000557 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776951711152E-01 A.U. after 16 cycles NFock= 15 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 6 -0.000710750 0.000851385 0.000179116 2 6 0.001841653 0.000821284 -0.000363973 3 1 -0.000015121 -0.000061434 -0.000318674 4 6 0.000074402 0.000048832 0.000410356 5 6 -0.000423419 -0.000723814 -0.000060645 6 6 -0.000034867 0.000013952 -0.000103945 7 6 0.000177286 -0.000029441 -0.000146953 8 1 0.000017890 -0.000043269 -0.000400708 9 1 0.000021776 0.000035919 0.000132354 10 1 -0.000030297 0.000021234 0.000222713 11 8 -0.002032262 0.000870629 -0.001486492 12 16 0.000934773 -0.001740596 0.002205351 13 8 -0.000227509 -0.000413456 -0.000785308 14 6 -0.000918825 0.000946736 0.001020626 15 1 0.000282771 0.000443614 -0.000464674 16 1 0.000419982 -0.000704280 -0.000077083 17 6 0.001702041 -0.000712690 0.001110759 18 1 -0.000994563 -0.000258789 -0.001124198 19 1 -0.000084960 0.000634185 0.000051375 ------------------------------------------------------------------- Cartesian Forces: Max 0.002205351 RMS 0.000781100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002604897 RMS 0.000422017 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -2.19D-04 DEPred=-1.59D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 3.2364D+00 6.4149D-01 Trust test= 1.38D+00 RLast= 2.14D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00322 0.00812 0.01700 0.01941 0.02003 Eigenvalues --- 0.02020 0.02137 0.02153 0.02189 0.02235 Eigenvalues --- 0.02457 0.03810 0.05573 0.07146 0.07864 Eigenvalues --- 0.09152 0.09556 0.11562 0.11998 0.12639 Eigenvalues --- 0.15998 0.16000 0.16006 0.16034 0.16340 Eigenvalues --- 0.20448 0.21932 0.22002 0.22729 0.23493 Eigenvalues --- 0.24372 0.31500 0.33561 0.33658 0.33686 Eigenvalues --- 0.33713 0.33869 0.36956 0.37095 0.37408 Eigenvalues --- 0.37918 0.39364 0.40116 0.41502 0.42845 Eigenvalues --- 0.46726 0.47294 0.48684 0.51762 0.55780 Eigenvalues --- 0.94602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-3.67611198D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85893 -1.07203 0.21310 Iteration 1 RMS(Cart)= 0.01768678 RMS(Int)= 0.00015715 Iteration 2 RMS(Cart)= 0.00019907 RMS(Int)= 0.00004297 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65793 -0.00056 -0.00117 -0.00025 -0.00140 2.65653 R2 2.65917 0.00013 -0.00020 0.00043 0.00023 2.65940 R3 2.81127 0.00065 0.00077 -0.00059 0.00023 2.81150 R4 2.65903 -0.00084 -0.00168 0.00013 -0.00156 2.65746 R5 2.83957 0.00085 0.00281 0.00089 0.00368 2.84325 R6 2.05730 0.00003 0.00009 -0.00006 0.00003 2.05733 R7 2.63367 0.00002 0.00031 0.00029 0.00062 2.63428 R8 2.63372 0.00009 0.00035 0.00047 0.00082 2.63454 R9 2.05955 -0.00005 0.00008 -0.00016 -0.00007 2.05948 R10 2.64524 0.00006 -0.00054 0.00070 0.00017 2.64541 R11 2.05644 0.00006 0.00005 0.00013 0.00018 2.05662 R12 2.05764 0.00000 -0.00028 0.00015 -0.00013 2.05752 R13 3.16108 0.00260 0.00197 0.00366 0.00558 3.16666 R14 2.69771 0.00109 0.00276 -0.00042 0.00229 2.70001 R15 2.76510 -0.00086 -0.00033 -0.00200 -0.00233 2.76277 R16 3.44893 0.00075 0.00058 0.00388 0.00448 3.45341 R17 2.09975 0.00048 0.00176 -0.00030 0.00146 2.10121 R18 2.10292 -0.00057 -0.00150 -0.00067 -0.00217 2.10075 R19 2.08950 0.00117 0.00510 0.00125 0.00635 2.09586 R20 2.09326 -0.00042 -0.00299 -0.00147 -0.00446 2.08880 A1 2.08492 -0.00007 0.00014 -0.00039 -0.00025 2.08467 A2 2.12221 0.00030 -0.00126 0.00120 -0.00004 2.12216 A3 2.07605 -0.00023 0.00106 -0.00080 0.00027 2.07633 A4 2.08282 0.00029 0.00076 0.00060 0.00137 2.08419 A5 2.16216 -0.00005 -0.00039 0.00083 0.00038 2.16253 A6 2.03820 -0.00024 -0.00044 -0.00145 -0.00185 2.03636 A7 2.08954 -0.00009 0.00004 -0.00053 -0.00050 2.08905 A8 2.10592 -0.00002 -0.00043 0.00025 -0.00018 2.10574 A9 2.08769 0.00012 0.00042 0.00028 0.00070 2.08838 A10 2.10826 0.00003 -0.00049 -0.00007 -0.00058 2.10768 A11 2.08962 -0.00010 0.00063 -0.00006 0.00057 2.09020 A12 2.08529 0.00006 -0.00013 0.00014 0.00002 2.08531 A13 2.09081 -0.00005 0.00032 -0.00025 0.00006 2.09087 A14 2.09625 0.00005 -0.00040 0.00019 -0.00021 2.09604 A15 2.09612 0.00001 0.00008 0.00006 0.00014 2.09626 A16 2.09340 -0.00017 -0.00024 -0.00002 -0.00024 2.09316 A17 2.09483 0.00013 0.00007 0.00008 0.00014 2.09497 A18 2.09495 0.00004 0.00017 -0.00006 0.00010 2.09505 A19 2.10883 -0.00059 -0.00971 0.00485 -0.00508 2.10375 A20 1.94332 0.00003 -0.00319 -0.00111 -0.00426 1.93906 A21 1.68648 -0.00031 -0.00555 0.00466 -0.00102 1.68546 A22 1.87500 0.00028 0.00388 0.00160 0.00547 1.88047 A23 2.02619 0.00035 -0.00146 0.00360 0.00199 2.02817 A24 1.94479 -0.00059 -0.00272 -0.00065 -0.00330 1.94149 A25 1.93600 -0.00001 -0.00161 -0.00353 -0.00514 1.93086 A26 1.85935 -0.00022 -0.00134 -0.00016 -0.00144 1.85791 A27 1.90297 0.00037 0.00673 0.00083 0.00755 1.91051 A28 1.93933 0.00033 -0.00432 0.00658 0.00221 1.94154 A29 1.92451 0.00020 -0.00148 -0.00212 -0.00373 1.92078 A30 1.95322 -0.00035 0.00496 -0.00168 0.00326 1.95648 A31 1.89709 -0.00069 -0.01010 -0.00647 -0.01660 1.88049 A32 1.90155 0.00010 0.00611 0.00115 0.00730 1.90885 A33 1.84505 0.00039 0.00493 0.00210 0.00706 1.85211 A34 3.97098 -0.00025 -0.00418 0.00295 -0.00131 3.96966 A35 2.03431 -0.00002 -0.00137 0.00222 0.00083 2.03514 D1 -0.01327 -0.00005 0.00791 0.00412 0.01201 -0.00125 D2 3.13057 -0.00007 0.01735 0.00824 0.02558 -3.12703 D3 3.13137 -0.00011 0.01076 0.00570 0.01646 -3.13536 D4 -0.00798 -0.00013 0.02021 0.00982 0.03003 0.02205 D5 3.12878 0.00012 0.00108 0.00091 0.00199 3.13077 D6 -0.00445 0.00013 -0.00221 0.00050 -0.00170 -0.00615 D7 -0.01577 0.00018 -0.00174 -0.00063 -0.00234 -0.01811 D8 3.13418 0.00018 -0.00502 -0.00104 -0.00602 3.12815 D9 -0.57842 -0.00001 -0.01459 0.00470 -0.00991 -0.58833 D10 1.52626 -0.00052 -0.03120 -0.00052 -0.03173 1.49452 D11 -2.70848 -0.00012 -0.02302 -0.00031 -0.02330 -2.73178 D12 2.56620 -0.00006 -0.01175 0.00628 -0.00549 2.56072 D13 -1.61231 -0.00057 -0.02835 0.00106 -0.02731 -1.63962 D14 0.43614 -0.00018 -0.02017 0.00127 -0.01888 0.41726 D15 0.02243 -0.00005 -0.00778 -0.00561 -0.01337 0.00906 D16 -3.11335 -0.00017 -0.00983 -0.00589 -0.01571 -3.12906 D17 -3.12125 -0.00003 -0.01652 -0.00944 -0.02597 3.13596 D18 0.02615 -0.00015 -0.01857 -0.00972 -0.02832 -0.00216 D19 0.08599 -0.00028 -0.02821 -0.00992 -0.03813 0.04786 D20 -1.94832 -0.00026 -0.02683 -0.01214 -0.03895 -1.98727 D21 2.21123 -0.00032 -0.03242 -0.01029 -0.04274 2.16849 D22 -3.05341 -0.00030 -0.01898 -0.00590 -0.02490 -3.07831 D23 1.19547 -0.00028 -0.01760 -0.00811 -0.02573 1.16974 D24 -0.92817 -0.00034 -0.02319 -0.00627 -0.02951 -0.95768 D25 0.01337 -0.00010 -0.00384 -0.00373 -0.00755 0.00583 D26 -3.13077 -0.00015 -0.00364 -0.00441 -0.00804 -3.13881 D27 -3.11987 -0.00010 -0.00712 -0.00413 -0.01123 -3.13110 D28 0.01918 -0.00015 -0.00692 -0.00481 -0.01172 0.00745 D29 -0.01365 0.00008 0.00180 0.00242 0.00420 -0.00945 D30 3.13089 0.00008 0.00281 0.00311 0.00591 3.13680 D31 3.12214 0.00020 0.00385 0.00270 0.00654 3.12869 D32 -0.01650 0.00019 0.00486 0.00339 0.00825 -0.00825 D33 -0.00433 0.00000 0.00404 0.00227 0.00630 0.00197 D34 3.13981 0.00005 0.00383 0.00295 0.00679 -3.13658 D35 3.13431 0.00000 0.00303 0.00158 0.00459 3.13891 D36 -0.00473 0.00005 0.00282 0.00227 0.00509 0.00036 D37 0.97136 0.00042 -0.02415 0.02315 -0.00098 0.97038 D38 -0.97754 0.00025 -0.02496 0.01951 -0.00538 -0.98292 D39 0.53394 0.00015 0.03125 -0.00613 0.02505 0.55900 D40 -1.63145 0.00009 0.03544 -0.00387 0.03155 -1.59990 D41 0.94775 -0.00008 0.01626 -0.01721 -0.00094 0.94681 D42 -1.17303 -0.00009 0.02769 -0.01447 0.01313 -1.15991 D43 3.10758 -0.00023 0.02395 -0.01412 0.00984 3.11742 D44 -1.05707 -0.00006 0.02085 -0.01831 0.00259 -1.05448 D45 3.10533 -0.00007 0.03229 -0.01558 0.01666 3.12199 D46 1.10276 -0.00021 0.02855 -0.01522 0.01337 1.11613 Item Value Threshold Converged? Maximum Force 0.002605 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.084673 0.001800 NO RMS Displacement 0.017682 0.001200 NO Predicted change in Energy=-7.057582D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.227011 0.253547 0.398233 2 6 0 -4.208624 1.259712 0.381785 3 1 0 -1.117058 -0.171801 0.623629 4 6 0 -1.879361 0.605109 0.600031 5 6 0 -3.826876 2.600186 0.568836 6 6 0 -2.488341 2.940512 0.758895 7 6 0 -1.511287 1.938128 0.775608 8 1 0 -4.584622 3.383478 0.568835 9 1 0 -2.204513 3.981895 0.898178 10 1 0 -0.465329 2.199063 0.928414 11 8 0 -6.063673 -0.375456 0.083740 12 16 0 -5.216199 -1.566050 0.903695 13 8 0 -5.162841 -1.281853 2.336809 14 6 0 -5.677768 0.995912 0.192568 15 1 0 -6.043547 1.423482 -0.766462 16 1 0 -6.263969 1.421958 1.035578 17 6 0 -3.575698 -1.178825 0.197681 18 1 0 -3.609943 -1.413794 -0.885681 19 1 0 -2.819348 -1.856060 0.634808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405774 0.000000 3 H 2.164169 3.415479 0.000000 4 C 1.407295 2.429321 1.088692 0.000000 5 C 2.428097 1.406268 3.876858 2.788211 0.000000 6 C 2.809891 2.434476 3.403704 2.418719 1.394137 7 C 2.433913 2.809087 2.151816 1.394003 2.417235 8 H 3.415945 2.164889 4.966589 3.877982 1.089828 9 H 3.898208 3.419562 4.302456 3.405481 2.156304 10 H 3.419505 3.897876 2.477628 2.155925 3.404437 11 O 2.922534 2.490746 4.980157 4.328572 3.754068 12 S 2.742862 3.045082 4.338816 3.992571 4.404528 13 O 3.140536 3.345474 4.531618 4.166324 4.469984 14 C 2.568971 1.504586 4.727520 3.840137 2.478119 15 H 3.264680 2.170768 5.361677 4.458417 2.842760 16 H 3.315796 2.162917 5.403745 4.481264 2.746906 17 C 1.487782 2.526055 2.690807 2.494367 3.805493 18 H 2.138948 3.018696 3.167814 3.046018 4.274894 19 H 2.161620 3.420840 2.394712 2.634794 4.569201 6 7 8 9 10 6 C 0.000000 7 C 1.399889 0.000000 8 H 2.150984 3.402525 0.000000 9 H 1.088319 2.161613 2.476184 0.000000 10 H 2.161264 1.088791 4.301245 2.490816 0.000000 11 O 4.922853 5.153210 4.068477 5.877324 6.219573 12 S 5.269845 5.101180 5.000885 6.312684 6.061967 13 O 5.241290 5.112677 5.022488 6.207126 6.013898 14 C 3.778179 4.311296 2.652738 4.634380 5.399867 15 H 4.155428 4.815000 2.784433 4.904558 5.881381 16 H 4.078961 4.787692 2.624046 4.801181 5.851461 17 C 4.297237 3.783013 4.687248 5.385525 4.649570 18 H 4.787755 4.289478 5.106803 5.854131 5.121745 19 H 4.809581 4.015808 5.529314 5.876148 4.698046 11 12 13 14 15 11 O 0.000000 12 S 1.675724 0.000000 13 O 2.590246 1.461995 0.000000 14 C 1.428782 2.698591 3.170352 0.000000 15 H 1.989831 3.522957 4.210080 1.111912 0.000000 16 H 2.043725 3.169133 3.196291 1.111671 1.815471 17 C 2.616946 1.827468 2.665615 3.024600 3.713738 18 H 2.835262 2.409378 3.579572 3.353387 3.739890 19 H 3.608533 2.429259 2.952707 4.062005 4.807745 16 17 18 19 16 H 0.000000 17 C 3.833137 0.000000 18 H 4.333194 1.109079 0.000000 19 H 4.771942 1.105347 1.769894 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538143 -0.629381 -0.346902 2 6 0 0.642827 0.759121 -0.153756 3 1 0 1.600767 -2.514617 -0.328372 4 6 0 1.679394 -1.437658 -0.189700 5 6 0 1.886139 1.316170 0.194759 6 6 0 3.013685 0.509114 0.339398 7 6 0 2.908799 -0.873567 0.147360 8 1 0 1.971098 2.390450 0.357328 9 1 0 3.971534 0.952268 0.605062 10 1 0 3.785881 -1.508081 0.263913 11 8 0 -1.787852 1.128004 -0.553180 12 16 0 -2.168630 -0.396036 0.030226 13 8 0 -2.009107 -0.458788 1.482136 14 6 0 -0.513868 1.713292 -0.277825 15 1 0 -0.376784 2.402599 -1.139459 16 1 0 -0.634635 2.305800 0.654999 17 6 0 -0.751214 -1.268786 -0.724017 18 1 0 -0.882834 -1.238956 -1.824854 19 1 0 -0.784707 -2.336437 -0.439779 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0729907 0.7574446 0.6345956 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 343.7532135547 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000969 0.000515 0.000472 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777925188139E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177213 0.000153171 0.000203078 2 6 0.000159223 0.000155379 0.000005677 3 1 -0.000007460 -0.000008901 -0.000097491 4 6 0.000055106 0.000222091 0.000070467 5 6 0.000186524 -0.000115767 -0.000065266 6 6 -0.000157934 -0.000074833 -0.000074673 7 6 -0.000079037 -0.000184726 -0.000093346 8 1 0.000003542 -0.000052734 -0.000102271 9 1 0.000020515 -0.000024060 0.000043845 10 1 -0.000009725 0.000026055 0.000070272 11 8 -0.000790080 0.001420099 -0.001500084 12 16 0.001199873 -0.001291148 0.001249532 13 8 0.000067336 -0.000232656 0.000050810 14 6 0.000059375 0.000248603 0.000243887 15 1 -0.000003343 0.000030895 0.000158308 16 1 -0.000074993 -0.000159312 -0.000021730 17 6 -0.000480011 -0.000145292 -0.000569979 18 1 -0.000056865 -0.000140235 0.000096430 19 1 0.000085167 0.000173370 0.000332535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001500084 RMS 0.000437926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002035858 RMS 0.000233518 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -9.73D-05 DEPred=-7.06D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 3.2364D+00 3.9644D-01 Trust test= 1.38D+00 RLast= 1.32D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00292 0.00857 0.01706 0.01865 0.01996 Eigenvalues --- 0.02034 0.02116 0.02153 0.02160 0.02204 Eigenvalues --- 0.02464 0.03865 0.05680 0.06959 0.07772 Eigenvalues --- 0.09184 0.09646 0.11584 0.12075 0.12648 Eigenvalues --- 0.15959 0.16000 0.16000 0.16019 0.16223 Eigenvalues --- 0.20320 0.21989 0.22012 0.22754 0.23401 Eigenvalues --- 0.24353 0.31445 0.33578 0.33659 0.33686 Eigenvalues --- 0.33720 0.33896 0.36640 0.37021 0.37402 Eigenvalues --- 0.37940 0.39133 0.40010 0.41288 0.42814 Eigenvalues --- 0.45161 0.46990 0.48508 0.51704 0.55978 Eigenvalues --- 0.94590 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-8.66778436D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07983 0.16496 -0.40964 0.16485 Iteration 1 RMS(Cart)= 0.00453056 RMS(Int)= 0.00004304 Iteration 2 RMS(Cart)= 0.00002526 RMS(Int)= 0.00003700 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65653 -0.00012 -0.00086 0.00030 -0.00049 2.65604 R2 2.65940 0.00000 0.00017 -0.00004 0.00015 2.65955 R3 2.81150 0.00015 0.00058 0.00012 0.00073 2.81223 R4 2.65746 -0.00022 -0.00075 0.00001 -0.00074 2.65672 R5 2.84325 -0.00004 0.00092 -0.00025 0.00071 2.84396 R6 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R7 2.63428 -0.00023 -0.00012 -0.00014 -0.00027 2.63402 R8 2.63454 -0.00019 -0.00006 -0.00007 -0.00015 2.63439 R9 2.05948 -0.00004 -0.00001 -0.00009 -0.00010 2.05938 R10 2.64541 -0.00008 -0.00005 0.00007 0.00000 2.64541 R11 2.05662 -0.00001 -0.00001 0.00000 0.00000 2.05662 R12 2.05752 0.00001 -0.00016 0.00013 -0.00003 2.05749 R13 3.16666 0.00204 0.00291 0.00204 0.00490 3.17156 R14 2.70001 0.00008 0.00109 -0.00028 0.00079 2.70079 R15 2.76277 0.00001 -0.00081 0.00002 -0.00078 2.76199 R16 3.45341 -0.00031 0.00140 0.00010 0.00147 3.45489 R17 2.10121 -0.00012 0.00099 -0.00082 0.00017 2.10138 R18 2.10075 -0.00004 -0.00115 0.00036 -0.00079 2.09996 R19 2.09586 -0.00006 0.00167 -0.00073 0.00094 2.09679 R20 2.08880 0.00008 -0.00062 0.00017 -0.00046 2.08835 A1 2.08467 -0.00005 -0.00021 -0.00003 -0.00023 2.08444 A2 2.12216 0.00022 0.00027 0.00007 0.00049 2.12265 A3 2.07633 -0.00016 -0.00011 -0.00005 -0.00026 2.07607 A4 2.08419 0.00001 0.00055 -0.00011 0.00045 2.08464 A5 2.16253 -0.00002 -0.00064 -0.00026 -0.00072 2.16181 A6 2.03636 0.00001 -0.00002 0.00035 0.00024 2.03660 A7 2.08905 -0.00004 -0.00027 -0.00004 -0.00033 2.08872 A8 2.10574 0.00002 -0.00011 0.00005 -0.00002 2.10573 A9 2.08838 0.00002 0.00039 -0.00002 0.00035 2.08874 A10 2.10768 0.00004 -0.00025 0.00008 -0.00014 2.10754 A11 2.09020 -0.00007 0.00009 -0.00027 -0.00020 2.09000 A12 2.08531 0.00003 0.00017 0.00018 0.00034 2.08565 A13 2.09087 0.00000 0.00005 -0.00002 0.00003 2.09090 A14 2.09604 0.00003 0.00004 0.00013 0.00017 2.09622 A15 2.09626 -0.00003 -0.00009 -0.00011 -0.00021 2.09605 A16 2.09316 -0.00002 -0.00010 0.00003 -0.00006 2.09310 A17 2.09497 0.00004 0.00023 0.00007 0.00029 2.09527 A18 2.09505 -0.00002 -0.00014 -0.00009 -0.00024 2.09481 A19 2.10375 -0.00015 -0.00295 -0.00095 -0.00395 2.09980 A20 1.93906 0.00016 0.00221 -0.00024 0.00199 1.94104 A21 1.68546 -0.00041 -0.00225 -0.00252 -0.00484 1.68062 A22 1.88047 0.00017 0.00111 0.00117 0.00231 1.88278 A23 2.02817 -0.00001 -0.00049 -0.00087 -0.00128 2.02689 A24 1.94149 0.00001 -0.00186 0.00145 -0.00044 1.94105 A25 1.93086 0.00018 0.00031 0.00049 0.00079 1.93165 A26 1.85791 -0.00006 -0.00048 0.00068 0.00018 1.85809 A27 1.91051 -0.00009 0.00270 -0.00121 0.00150 1.91201 A28 1.94154 0.00015 -0.00103 0.00083 -0.00011 1.94143 A29 1.92078 0.00007 0.00113 -0.00030 0.00075 1.92152 A30 1.95648 -0.00019 -0.00068 -0.00067 -0.00134 1.95514 A31 1.88049 -0.00001 -0.00428 0.00020 -0.00407 1.87642 A32 1.90885 -0.00014 0.00152 -0.00014 0.00141 1.91026 A33 1.85211 0.00011 0.00333 0.00008 0.00339 1.85551 A34 3.96966 0.00000 -0.00235 0.00058 -0.00172 3.96794 A35 2.03514 -0.00008 -0.00163 -0.00046 -0.00208 2.03306 D1 -0.00125 -0.00005 0.00009 0.00156 0.00165 0.00040 D2 -3.12703 -0.00013 0.00075 0.00295 0.00368 -3.12335 D3 -3.13536 -0.00004 -0.00114 0.00281 0.00170 -3.13366 D4 0.02205 -0.00012 -0.00048 0.00420 0.00373 0.02578 D5 3.13077 0.00005 0.00438 -0.00074 0.00364 3.13442 D6 -0.00615 0.00006 0.00242 -0.00065 0.00177 -0.00438 D7 -0.01811 0.00005 0.00555 -0.00196 0.00360 -0.01451 D8 3.12815 0.00006 0.00358 -0.00187 0.00173 3.12988 D9 -0.58833 -0.00020 -0.00050 -0.00069 -0.00122 -0.58955 D10 1.49452 -0.00007 -0.00574 -0.00011 -0.00588 1.48864 D11 -2.73178 0.00000 -0.00138 -0.00063 -0.00200 -2.73379 D12 2.56072 -0.00020 -0.00172 0.00056 -0.00117 2.55954 D13 -1.63962 -0.00006 -0.00696 0.00114 -0.00584 -1.64545 D14 0.41726 0.00001 -0.00260 0.00062 -0.00196 0.41531 D15 0.00906 0.00000 -0.00256 -0.00127 -0.00383 0.00523 D16 -3.12906 -0.00005 -0.00410 -0.00093 -0.00503 -3.13410 D17 3.13596 0.00007 -0.00313 -0.00257 -0.00572 3.13024 D18 -0.00216 0.00003 -0.00468 -0.00222 -0.00692 -0.00909 D19 0.04786 -0.00014 -0.00332 -0.00944 -0.01273 0.03513 D20 -1.98727 -0.00006 -0.00168 -0.00898 -0.01065 -1.99792 D21 2.16849 -0.00009 -0.00406 -0.00877 -0.01281 2.15569 D22 -3.07831 -0.00022 -0.00268 -0.00808 -0.01076 -3.08907 D23 1.16974 -0.00014 -0.00104 -0.00763 -0.00868 1.16106 D24 -0.95768 -0.00016 -0.00342 -0.00742 -0.01084 -0.96851 D25 0.00583 -0.00003 -0.00250 -0.00057 -0.00306 0.00276 D26 -3.13881 -0.00005 -0.00289 -0.00091 -0.00380 3.14058 D27 -3.13110 -0.00002 -0.00447 -0.00048 -0.00494 -3.13603 D28 0.00745 -0.00004 -0.00486 -0.00082 -0.00567 0.00178 D29 -0.00945 0.00003 0.00252 0.00005 0.00256 -0.00689 D30 3.13680 0.00002 0.00301 0.00051 0.00352 3.14031 D31 3.12869 0.00008 0.00407 -0.00029 0.00376 3.13245 D32 -0.00825 0.00007 0.00455 0.00017 0.00471 -0.00354 D33 0.00197 -0.00002 0.00003 0.00087 0.00090 0.00286 D34 -3.13658 0.00001 0.00042 0.00121 0.00163 -3.13495 D35 3.13891 0.00000 -0.00046 0.00041 -0.00006 3.13885 D36 0.00036 0.00002 -0.00007 0.00075 0.00068 0.00103 D37 0.97038 -0.00011 -0.00646 -0.00603 -0.01251 0.95787 D38 -0.98292 -0.00016 -0.00729 -0.00609 -0.01338 -0.99630 D39 0.55900 0.00020 0.00755 0.01071 0.01828 0.57727 D40 -1.59990 0.00001 0.00785 0.01012 0.01798 -1.58192 D41 0.94681 0.00002 0.00372 0.00053 0.00426 0.95108 D42 -1.15991 -0.00016 0.00579 0.00027 0.00602 -1.15389 D43 3.11742 -0.00021 0.00333 0.00015 0.00347 3.12090 D44 -1.05448 -0.00004 0.00193 0.00149 0.00344 -1.05103 D45 3.12199 -0.00022 0.00400 0.00123 0.00520 3.12719 D46 1.11613 -0.00027 0.00153 0.00110 0.00265 1.11879 Item Value Threshold Converged? Maximum Force 0.002036 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.019006 0.001800 NO RMS Displacement 0.004536 0.001200 NO Predicted change in Energy=-1.327724D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.226759 0.253826 0.397933 2 6 0 -4.207799 1.260171 0.380353 3 1 0 -1.116759 -0.171624 0.621437 4 6 0 -1.879106 0.605317 0.600380 5 6 0 -3.826116 2.600612 0.564794 6 6 0 -2.488046 2.940644 0.758041 7 6 0 -1.511260 1.938048 0.777496 8 1 0 -4.583476 3.384181 0.559090 9 1 0 -2.204226 3.981856 0.898598 10 1 0 -0.465892 2.198890 0.934338 11 8 0 -6.059777 -0.376654 0.075086 12 16 0 -5.216025 -1.566497 0.905204 13 8 0 -5.166633 -1.278361 2.337250 14 6 0 -5.677603 0.995284 0.194825 15 1 0 -6.047331 1.429359 -0.759862 16 1 0 -6.261553 1.411900 1.043539 17 6 0 -3.575256 -1.179068 0.197913 18 1 0 -3.614902 -1.414088 -0.885763 19 1 0 -2.817490 -1.854653 0.634527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405517 0.000000 3 H 2.164039 3.415067 0.000000 4 C 1.407373 2.429003 1.088694 0.000000 5 C 2.427854 1.405875 3.876740 2.788066 0.000000 6 C 2.809692 2.433966 3.403718 2.418556 1.394058 7 C 2.433847 2.808659 2.151906 1.393862 2.417187 8 H 3.415520 2.164371 4.966464 3.877810 1.089775 9 H 3.898006 3.419131 4.302418 3.405239 2.156337 10 H 3.419561 3.897430 2.478078 2.155963 3.404269 11 O 2.920227 2.490423 4.977346 4.326455 3.754087 12 S 2.743734 3.046644 4.339375 3.993084 4.405964 13 O 3.141919 3.345588 4.535456 4.168069 4.470461 14 C 2.568588 1.504961 4.727046 3.839938 2.478297 15 H 3.267720 2.170851 5.364856 4.461323 2.839074 16 H 3.311785 2.163503 5.399503 4.478036 2.752015 17 C 1.488167 2.526515 2.690451 2.494581 3.805721 18 H 2.140202 3.017654 3.171134 3.049525 4.273938 19 H 2.160824 3.420481 2.392748 2.633094 4.568542 6 7 8 9 10 6 C 0.000000 7 C 1.399889 0.000000 8 H 2.151078 3.402575 0.000000 9 H 1.088317 2.161486 2.476553 0.000000 10 H 2.161108 1.088775 4.301189 2.490392 0.000000 11 O 4.922210 5.151722 4.069104 5.877079 6.217981 12 S 5.270469 5.101316 5.002912 6.313097 6.061580 13 O 5.241062 5.112717 5.024065 6.206083 6.013020 14 C 3.778215 4.311232 2.652665 4.634572 5.399766 15 H 4.154097 4.816448 2.775578 4.902569 5.883447 16 H 4.081412 4.786742 2.634488 4.804955 5.849869 17 C 4.297417 3.783174 4.687238 5.385705 4.649846 18 H 4.789111 4.292849 5.103835 5.855780 5.126660 19 H 4.808187 4.013883 5.528995 5.874578 4.695861 11 12 13 14 15 11 O 0.000000 12 S 1.678315 0.000000 13 O 2.593872 1.461581 0.000000 14 C 1.429198 2.698224 3.165523 0.000000 15 H 1.989718 3.526850 4.207076 1.112002 0.000000 16 H 2.043903 3.159607 3.179630 1.111253 1.816164 17 C 2.613772 1.828247 2.668165 3.024513 3.719191 18 H 2.824344 2.407153 3.579680 3.350743 3.744029 19 H 3.606922 2.430900 2.958015 4.061493 4.812581 16 17 18 19 16 H 0.000000 17 C 3.826799 0.000000 18 H 4.325873 1.109576 0.000000 19 H 4.764372 1.105105 1.772355 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538267 -0.629056 -0.347212 2 6 0 0.643513 0.759142 -0.154064 3 1 0 1.600999 -2.514113 -0.332138 4 6 0 1.679447 -1.437582 -0.190071 5 6 0 1.886916 1.316335 0.192298 6 6 0 3.013758 0.508877 0.339387 7 6 0 2.908389 -0.873985 0.148915 8 1 0 1.972672 2.391205 0.350126 9 1 0 3.971394 0.951540 0.606624 10 1 0 3.784777 -1.508783 0.268939 11 8 0 -1.785948 1.125987 -0.560702 12 16 0 -2.169206 -0.396747 0.031863 13 8 0 -2.009256 -0.455012 1.483497 14 6 0 -0.514680 1.712644 -0.273788 15 1 0 -0.375643 2.409197 -1.129376 16 1 0 -0.641350 2.295761 0.663662 17 6 0 -0.751384 -1.268734 -0.724380 18 1 0 -0.886622 -1.233958 -1.825135 19 1 0 -0.782649 -2.336533 -0.441385 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0728624 0.7572149 0.6346981 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 343.7500390663 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000206 0.000023 0.000039 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778120565511E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028827 -0.000184052 0.000116272 2 6 -0.000320102 -0.000116865 0.000027814 3 1 0.000003769 0.000000438 0.000029723 4 6 0.000015132 0.000067009 -0.000095616 5 6 0.000195935 0.000155873 -0.000105786 6 6 -0.000083420 0.000002762 0.000013695 7 6 -0.000041570 -0.000095204 -0.000016256 8 1 -0.000012099 -0.000009959 0.000020973 9 1 0.000013704 -0.000005808 -0.000021433 10 1 0.000015986 0.000013249 -0.000004574 11 8 -0.000492863 0.001279690 -0.000906908 12 16 0.001189845 -0.000932647 0.000371471 13 8 0.000048443 -0.000026807 0.000191937 14 6 0.000170304 -0.000210604 -0.000070072 15 1 -0.000059211 0.000024088 0.000255617 16 1 -0.000075395 0.000039503 0.000050491 17 6 -0.000788110 0.000041712 -0.000400550 18 1 0.000214616 -0.000072451 0.000331919 19 1 0.000033864 0.000030073 0.000211284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001279690 RMS 0.000340000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001386806 RMS 0.000172718 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -1.95D-05 DEPred=-1.33D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 4.88D-02 DXNew= 3.2364D+00 1.4647D-01 Trust test= 1.47D+00 RLast= 4.88D-02 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00313 0.00780 0.01340 0.01765 0.02008 Eigenvalues --- 0.02063 0.02144 0.02153 0.02183 0.02213 Eigenvalues --- 0.02504 0.03801 0.05846 0.07222 0.07560 Eigenvalues --- 0.08806 0.09583 0.11576 0.12006 0.12656 Eigenvalues --- 0.15964 0.16000 0.16004 0.16015 0.16309 Eigenvalues --- 0.20416 0.21752 0.22004 0.22724 0.23390 Eigenvalues --- 0.24363 0.31225 0.33582 0.33658 0.33686 Eigenvalues --- 0.33719 0.33995 0.36301 0.37020 0.37492 Eigenvalues --- 0.37759 0.39098 0.39975 0.41109 0.42808 Eigenvalues --- 0.45174 0.47639 0.48534 0.51078 0.55969 Eigenvalues --- 0.85798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.88611772D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.17187 -1.09455 -0.42759 0.50766 -0.15740 Iteration 1 RMS(Cart)= 0.00737609 RMS(Int)= 0.00005405 Iteration 2 RMS(Cart)= 0.00004879 RMS(Int)= 0.00003658 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65604 0.00011 0.00008 -0.00031 -0.00030 2.65574 R2 2.65955 -0.00001 0.00013 0.00003 0.00015 2.65970 R3 2.81223 -0.00011 0.00033 -0.00018 0.00013 2.81236 R4 2.65672 0.00015 -0.00020 0.00014 -0.00007 2.65665 R5 2.84396 -0.00018 0.00009 -0.00023 -0.00018 2.84378 R6 2.05733 0.00000 -0.00001 0.00006 0.00004 2.05738 R7 2.63402 -0.00008 -0.00022 -0.00011 -0.00032 2.63370 R8 2.63439 -0.00009 -0.00010 -0.00020 -0.00029 2.63410 R9 2.05938 0.00000 -0.00014 0.00008 -0.00006 2.05932 R10 2.64541 -0.00001 0.00017 -0.00022 -0.00003 2.64537 R11 2.05662 0.00000 0.00001 -0.00003 -0.00001 2.05661 R12 2.05749 0.00002 0.00012 -0.00005 0.00007 2.05756 R13 3.17156 0.00139 0.00408 0.00137 0.00550 3.17705 R14 2.70079 -0.00023 -0.00011 -0.00047 -0.00057 2.70022 R15 2.76199 0.00018 -0.00061 0.00024 -0.00037 2.76162 R16 3.45489 -0.00060 0.00124 -0.00082 0.00045 3.45534 R17 2.10138 -0.00019 -0.00066 0.00017 -0.00048 2.10090 R18 2.09996 0.00009 -0.00011 0.00007 -0.00004 2.09992 R19 2.09679 -0.00032 -0.00029 -0.00004 -0.00033 2.09646 R20 2.08835 0.00009 -0.00006 0.00012 0.00006 2.08841 A1 2.08444 -0.00002 -0.00019 -0.00015 -0.00035 2.08409 A2 2.12265 0.00014 0.00066 0.00094 0.00146 2.12411 A3 2.07607 -0.00012 -0.00042 -0.00079 -0.00112 2.07495 A4 2.08464 -0.00006 0.00017 -0.00003 0.00015 2.08479 A5 2.16181 0.00004 -0.00028 0.00025 -0.00021 2.16160 A6 2.03660 0.00002 0.00015 -0.00022 0.00003 2.03663 A7 2.08872 -0.00001 -0.00028 0.00001 -0.00024 2.08848 A8 2.10573 0.00004 0.00013 0.00017 0.00026 2.10598 A9 2.08874 -0.00003 0.00015 -0.00018 -0.00001 2.08872 A10 2.10754 0.00002 0.00003 0.00012 0.00012 2.10766 A11 2.09000 -0.00002 -0.00035 -0.00004 -0.00037 2.08963 A12 2.08565 0.00000 0.00031 -0.00008 0.00025 2.08589 A13 2.09090 0.00000 -0.00006 -0.00007 -0.00013 2.09077 A14 2.09622 0.00001 0.00023 0.00006 0.00030 2.09651 A15 2.09605 -0.00001 -0.00018 0.00001 -0.00016 2.09589 A16 2.09310 0.00003 0.00002 -0.00004 -0.00004 2.09306 A17 2.09527 -0.00001 0.00019 0.00007 0.00026 2.09553 A18 2.09481 -0.00002 -0.00021 -0.00002 -0.00022 2.09459 A19 2.09980 -0.00010 -0.00121 -0.00176 -0.00297 2.09683 A20 1.94104 -0.00002 0.00096 -0.00089 0.00006 1.94110 A21 1.68062 -0.00011 -0.00309 0.00063 -0.00240 1.67821 A22 1.88278 0.00004 0.00183 0.00001 0.00182 1.88460 A23 2.02689 -0.00007 -0.00060 -0.00027 -0.00096 2.02592 A24 1.94105 0.00011 0.00089 0.00007 0.00101 1.94206 A25 1.93165 0.00004 0.00039 -0.00038 0.00003 1.93168 A26 1.85809 0.00009 0.00063 0.00075 0.00141 1.85950 A27 1.91201 -0.00012 -0.00053 0.00000 -0.00055 1.91146 A28 1.94143 0.00004 0.00179 0.00041 0.00214 1.94357 A29 1.92152 -0.00001 -0.00006 0.00021 0.00025 1.92177 A30 1.95514 -0.00004 -0.00175 -0.00010 -0.00185 1.95328 A31 1.87642 0.00013 -0.00189 -0.00020 -0.00208 1.87434 A32 1.91026 -0.00011 0.00027 -0.00038 -0.00013 1.91013 A33 1.85551 -0.00001 0.00159 0.00003 0.00162 1.85713 A34 3.96794 0.00003 0.00029 -0.00019 0.00005 3.96799 A35 2.03306 -0.00004 -0.00093 -0.00028 -0.00121 2.03184 D1 0.00040 -0.00002 0.00175 0.00051 0.00226 0.00266 D2 -3.12335 -0.00005 0.00343 0.00080 0.00426 -3.11910 D3 -3.13366 -0.00002 0.00261 0.00109 0.00369 -3.12997 D4 0.02578 -0.00005 0.00429 0.00139 0.00568 0.03146 D5 3.13442 -0.00001 0.00133 -0.00010 0.00123 3.13565 D6 -0.00438 0.00001 0.00069 -0.00062 0.00006 -0.00432 D7 -0.01451 0.00000 0.00053 -0.00066 -0.00014 -0.01465 D8 3.12988 0.00001 -0.00012 -0.00118 -0.00131 3.12856 D9 -0.58955 -0.00009 0.00074 0.00342 0.00420 -0.58535 D10 1.48864 0.00010 -0.00047 0.00357 0.00313 1.49177 D11 -2.73379 0.00005 0.00047 0.00368 0.00415 -2.72964 D12 2.55954 -0.00009 0.00159 0.00400 0.00561 2.56516 D13 -1.64545 0.00010 0.00038 0.00415 0.00454 -1.64091 D14 0.41531 0.00005 0.00132 0.00426 0.00556 0.42087 D15 0.00523 0.00002 -0.00284 -0.00006 -0.00290 0.00233 D16 -3.13410 0.00001 -0.00307 -0.00066 -0.00373 -3.13782 D17 3.13024 0.00005 -0.00444 -0.00033 -0.00476 3.12549 D18 -0.00909 0.00004 -0.00467 -0.00093 -0.00558 -0.01467 D19 0.03513 -0.00015 -0.01162 -0.00736 -0.01899 0.01615 D20 -1.99792 -0.00011 -0.01069 -0.00707 -0.01777 -2.01570 D21 2.15569 -0.00006 -0.01091 -0.00686 -0.01779 2.13790 D22 -3.08907 -0.00018 -0.00999 -0.00707 -0.01705 -3.10611 D23 1.16106 -0.00014 -0.00906 -0.00679 -0.01583 1.14523 D24 -0.96851 -0.00008 -0.00928 -0.00657 -0.01585 -0.98436 D25 0.00276 0.00001 -0.00206 0.00028 -0.00179 0.00098 D26 3.14058 0.00000 -0.00277 0.00081 -0.00196 3.13862 D27 -3.13603 0.00002 -0.00271 -0.00024 -0.00296 -3.13899 D28 0.00178 0.00002 -0.00341 0.00029 -0.00313 -0.00135 D29 -0.00689 0.00000 0.00146 -0.00029 0.00118 -0.00570 D30 3.14031 -0.00002 0.00226 -0.00108 0.00119 3.14150 D31 3.13245 0.00001 0.00168 0.00031 0.00201 3.13445 D32 -0.00354 -0.00001 0.00248 -0.00048 0.00201 -0.00153 D33 0.00286 -0.00001 0.00099 0.00017 0.00117 0.00403 D34 -3.13495 0.00000 0.00170 -0.00036 0.00134 -3.13362 D35 3.13885 0.00001 0.00020 0.00096 0.00117 3.14001 D36 0.00103 0.00001 0.00090 0.00043 0.00134 0.00237 D37 0.95787 -0.00010 -0.00523 -0.00278 -0.00798 0.94989 D38 -0.99630 -0.00008 -0.00609 -0.00284 -0.00890 -1.00521 D39 0.57727 0.00005 0.01289 0.00730 0.02017 0.59745 D40 -1.58192 -0.00002 0.01228 0.00739 0.01968 -1.56224 D41 0.95108 -0.00007 -0.00114 -0.00265 -0.00381 0.94726 D42 -1.15389 -0.00017 -0.00109 -0.00303 -0.00407 -1.15796 D43 3.12090 -0.00017 -0.00204 -0.00276 -0.00479 3.11610 D44 -1.05103 -0.00001 -0.00141 -0.00194 -0.00339 -1.05442 D45 3.12719 -0.00011 -0.00136 -0.00232 -0.00364 3.12354 D46 1.11879 -0.00011 -0.00231 -0.00205 -0.00437 1.11442 Item Value Threshold Converged? Maximum Force 0.001387 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.026648 0.001800 NO RMS Displacement 0.007376 0.001200 NO Predicted change in Energy=-7.935487D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.226928 0.254283 0.399500 2 6 0 -4.207349 1.260979 0.380295 3 1 0 -1.116991 -0.171238 0.622895 4 6 0 -1.879186 0.605882 0.601711 5 6 0 -3.824899 2.601793 0.560103 6 6 0 -2.487017 2.941671 0.753821 7 6 0 -1.510877 1.938549 0.776997 8 1 0 -4.581823 3.385690 0.549551 9 1 0 -2.202538 3.983030 0.891883 10 1 0 -0.465696 2.199298 0.935491 11 8 0 -6.056559 -0.375153 0.063584 12 16 0 -5.218037 -1.569831 0.897936 13 8 0 -5.178843 -1.285803 2.330920 14 6 0 -5.677674 0.995811 0.200158 15 1 0 -6.054836 1.441007 -0.746167 16 1 0 -6.257274 1.400314 1.057641 17 6 0 -3.573805 -1.179137 0.199920 18 1 0 -3.608664 -1.415890 -0.883363 19 1 0 -2.817014 -1.852113 0.642304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405358 0.000000 3 H 2.163980 3.414735 0.000000 4 C 1.407452 2.428687 1.088717 0.000000 5 C 2.427790 1.405838 3.876391 2.787686 0.000000 6 C 2.809816 2.433884 3.403574 2.418369 1.393905 7 C 2.433945 2.808458 2.151766 1.393693 2.416947 8 H 3.415255 2.164087 4.966103 3.877410 1.089744 9 H 3.898124 3.419145 4.302175 3.404980 2.156374 10 H 3.419762 3.897262 2.478173 2.156000 3.403992 11 O 2.918191 2.489339 4.975313 4.324633 3.753537 12 S 2.745969 3.050070 4.341692 3.996174 4.411056 13 O 3.148368 3.351841 4.545134 4.178082 4.481334 14 C 2.568220 1.504865 4.726578 3.839505 2.478208 15 H 3.273825 2.171298 5.371776 4.466572 2.833087 16 H 3.305984 2.163424 5.392707 4.472879 2.758177 17 C 1.488237 2.527466 2.688998 2.493886 3.806338 18 H 2.140312 3.020081 3.166450 3.046982 4.274591 19 H 2.159603 3.419506 2.390774 2.631142 4.567260 6 7 8 9 10 6 C 0.000000 7 C 1.399871 0.000000 8 H 2.151068 3.402449 0.000000 9 H 1.088310 2.161364 2.476895 0.000000 10 H 2.160986 1.088812 4.301044 2.490024 0.000000 11 O 4.921318 5.150282 4.068777 5.876505 6.216571 12 S 5.275689 5.105526 5.008326 6.318824 6.065681 13 O 5.254018 5.124949 5.035132 6.220114 6.025521 14 C 3.777990 4.310881 2.652261 4.634494 5.399426 15 H 4.151058 4.818209 2.762325 4.897478 5.885700 16 H 4.084474 4.785054 2.647075 4.810279 5.847706 17 C 4.297555 3.782680 4.687856 5.385830 4.649219 18 H 4.788194 4.290661 5.104454 5.854659 5.124067 19 H 4.806423 4.011640 5.527905 5.872714 4.693462 11 12 13 14 15 11 O 0.000000 12 S 1.681225 0.000000 13 O 2.596244 1.461387 0.000000 14 C 1.428897 2.698273 3.161446 0.000000 15 H 1.988501 3.531070 4.203727 1.111747 0.000000 16 H 2.044680 3.150759 3.162196 1.111232 1.815588 17 C 2.613244 1.828487 2.669959 3.025997 3.730382 18 H 2.823479 2.405578 3.579665 3.357249 3.763568 19 H 3.607073 2.431037 2.958102 4.060731 4.822445 16 17 18 19 16 H 0.000000 17 C 3.819720 0.000000 18 H 4.325926 1.109401 0.000000 19 H 4.752491 1.105139 1.773318 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.539029 -0.629557 -0.343100 2 6 0 0.645471 0.758655 -0.151866 3 1 0 1.601230 -2.514847 -0.328298 4 6 0 1.680246 -1.438288 -0.186585 5 6 0 1.890246 1.315959 0.189204 6 6 0 3.016699 0.508232 0.336352 7 6 0 2.909860 -0.875039 0.149841 8 1 0 1.977165 2.391429 0.342013 9 1 0 3.975269 0.950683 0.600547 10 1 0 3.785860 -1.510185 0.271190 11 8 0 -1.781053 1.126042 -0.568779 12 16 0 -2.171717 -0.396327 0.028122 13 8 0 -2.020938 -0.449529 1.480737 14 6 0 -0.513437 1.711833 -0.265887 15 1 0 -0.371757 2.419741 -1.111331 16 1 0 -0.646232 2.282783 0.678156 17 6 0 -0.750310 -1.270615 -0.719264 18 1 0 -0.884235 -1.240776 -1.820147 19 1 0 -0.780735 -2.336769 -0.429915 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0754888 0.7559789 0.6336192 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 343.6978488286 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000463 0.000478 0.000314 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778325511436E-01 A.U. after 14 cycles NFock= 13 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 6 0.000008809 -0.000179198 0.000065409 2 6 -0.000335572 -0.000178481 0.000053519 3 1 0.000011416 0.000002225 0.000089542 4 6 0.000067606 -0.000037740 -0.000182596 5 6 0.000096942 0.000215298 -0.000138965 6 6 -0.000027932 0.000068371 0.000038394 7 6 0.000047187 -0.000019073 0.000042411 8 1 -0.000021906 0.000019447 0.000096580 9 1 -0.000002821 0.000008913 -0.000033022 10 1 0.000014504 -0.000007175 -0.000049321 11 8 -0.000170957 0.000636252 -0.000389936 12 16 0.000948102 -0.000301659 -0.000323095 13 8 0.000074479 0.000106397 0.000210968 14 6 0.000041151 -0.000371735 -0.000063004 15 1 -0.000068394 0.000108716 0.000128755 16 1 -0.000030383 0.000090188 0.000102530 17 6 -0.000977970 -0.000006345 -0.000015755 18 1 0.000319135 -0.000066155 0.000232164 19 1 0.000006604 -0.000088246 0.000135425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000977970 RMS 0.000244697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000798632 RMS 0.000128330 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -2.05D-05 DEPred=-7.94D-06 R= 2.58D+00 TightC=F SS= 1.41D+00 RLast= 5.67D-02 DXNew= 3.2364D+00 1.7008D-01 Trust test= 2.58D+00 RLast= 5.67D-02 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00172 0.00513 0.01059 0.01769 0.02005 Eigenvalues --- 0.02050 0.02150 0.02154 0.02194 0.02262 Eigenvalues --- 0.02485 0.03781 0.05638 0.07268 0.07855 Eigenvalues --- 0.09359 0.09758 0.11562 0.12218 0.12685 Eigenvalues --- 0.15997 0.16000 0.16009 0.16045 0.16605 Eigenvalues --- 0.20290 0.22002 0.22620 0.23249 0.23562 Eigenvalues --- 0.24448 0.31642 0.33564 0.33658 0.33686 Eigenvalues --- 0.33720 0.33889 0.36908 0.37099 0.37371 Eigenvalues --- 0.38109 0.39458 0.40057 0.41378 0.42802 Eigenvalues --- 0.46766 0.48236 0.49170 0.54746 0.56197 Eigenvalues --- 0.74109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.42227392D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.37657 -2.80324 0.28354 0.25251 -0.10938 Iteration 1 RMS(Cart)= 0.02135339 RMS(Int)= 0.00035581 Iteration 2 RMS(Cart)= 0.00041254 RMS(Int)= 0.00012104 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00012104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65574 0.00018 -0.00035 0.00019 -0.00023 2.65551 R2 2.65970 0.00007 0.00018 0.00057 0.00073 2.66042 R3 2.81236 -0.00008 -0.00002 0.00071 0.00080 2.81316 R4 2.65665 0.00025 0.00020 0.00009 0.00026 2.65691 R5 2.84378 -0.00009 -0.00086 0.00040 -0.00059 2.84319 R6 2.05738 0.00001 0.00012 0.00005 0.00017 2.05755 R7 2.63370 0.00004 -0.00063 0.00013 -0.00046 2.63324 R8 2.63410 0.00002 -0.00063 0.00013 -0.00049 2.63361 R9 2.05932 0.00003 -0.00007 0.00010 0.00003 2.05935 R10 2.64537 0.00009 -0.00020 0.00053 0.00039 2.64576 R11 2.05661 0.00000 -0.00004 0.00006 0.00002 2.05663 R12 2.05756 0.00001 0.00018 -0.00006 0.00012 2.05768 R13 3.17705 0.00055 0.00994 0.00179 0.01174 3.18879 R14 2.70022 -0.00023 -0.00170 -0.00005 -0.00186 2.69836 R15 2.76162 0.00023 -0.00011 0.00013 0.00002 2.76164 R16 3.45534 -0.00080 -0.00035 -0.00141 -0.00165 3.45369 R17 2.10090 -0.00004 -0.00130 0.00045 -0.00084 2.10005 R18 2.09992 0.00013 0.00051 0.00002 0.00053 2.10045 R19 2.09646 -0.00022 -0.00137 0.00040 -0.00097 2.09549 R20 2.08841 0.00011 0.00045 0.00044 0.00089 2.08930 A1 2.08409 0.00000 -0.00061 -0.00009 -0.00071 2.08338 A2 2.12411 0.00005 0.00294 0.00095 0.00368 2.12779 A3 2.07495 -0.00005 -0.00234 -0.00087 -0.00301 2.07194 A4 2.08479 -0.00006 0.00000 0.00007 0.00017 2.08496 A5 2.16160 0.00005 -0.00015 0.00030 -0.00031 2.16129 A6 2.03663 0.00001 0.00011 -0.00039 0.00005 2.03668 A7 2.08848 0.00002 -0.00029 -0.00002 -0.00029 2.08819 A8 2.10598 0.00001 0.00058 0.00003 0.00056 2.10654 A9 2.08872 -0.00003 -0.00028 -0.00002 -0.00028 2.08845 A10 2.10766 0.00001 0.00038 0.00007 0.00037 2.10802 A11 2.08963 0.00001 -0.00075 -0.00008 -0.00079 2.08884 A12 2.08589 -0.00002 0.00037 0.00001 0.00043 2.08632 A13 2.09077 0.00001 -0.00028 0.00000 -0.00028 2.09049 A14 2.09651 -0.00001 0.00056 -0.00010 0.00046 2.09698 A15 2.09589 0.00000 -0.00028 0.00010 -0.00018 2.09571 A16 2.09306 0.00003 -0.00006 -0.00008 -0.00012 2.09295 A17 2.09553 -0.00003 0.00043 -0.00005 0.00037 2.09590 A18 2.09459 0.00000 -0.00038 0.00013 -0.00026 2.09433 A19 2.09683 -0.00013 -0.00595 -0.00339 -0.00986 2.08697 A20 1.94110 -0.00010 -0.00141 -0.00137 -0.00270 1.93840 A21 1.67821 0.00019 -0.00405 0.00076 -0.00352 1.67470 A22 1.88460 -0.00012 0.00317 -0.00044 0.00265 1.88725 A23 2.02592 -0.00009 -0.00215 -0.00063 -0.00334 2.02259 A24 1.94206 0.00008 0.00293 0.00003 0.00321 1.94527 A25 1.93168 -0.00006 -0.00005 -0.00067 -0.00065 1.93103 A26 1.85950 0.00014 0.00331 0.00094 0.00442 1.86391 A27 1.91146 -0.00007 -0.00221 0.00031 -0.00198 1.90949 A28 1.94357 -0.00005 0.00425 0.00145 0.00558 1.94915 A29 1.92177 -0.00001 0.00014 -0.00048 -0.00033 1.92144 A30 1.95328 0.00004 -0.00305 -0.00054 -0.00357 1.94971 A31 1.87434 0.00016 -0.00209 0.00032 -0.00179 1.87255 A32 1.91013 -0.00006 -0.00097 -0.00057 -0.00148 1.90866 A33 1.85713 -0.00008 0.00167 -0.00022 0.00144 1.85857 A34 3.96799 -0.00001 0.00078 -0.00060 -0.00012 3.96786 A35 2.03184 0.00001 -0.00195 -0.00019 -0.00214 2.02970 D1 0.00266 -0.00001 0.00477 -0.00087 0.00390 0.00657 D2 -3.11910 0.00000 0.00872 0.00038 0.00912 -3.10997 D3 -3.12997 -0.00003 0.00849 -0.00027 0.00821 -3.12176 D4 0.03146 -0.00002 0.01243 0.00098 0.01343 0.04489 D5 3.13565 -0.00004 0.00020 -0.00020 -0.00001 3.13564 D6 -0.00432 -0.00002 -0.00149 0.00090 -0.00060 -0.00492 D7 -0.01465 -0.00002 -0.00338 -0.00078 -0.00415 -0.01880 D8 3.12856 0.00000 -0.00507 0.00032 -0.00474 3.12383 D9 -0.58535 0.00003 0.00890 0.00729 0.01625 -0.56910 D10 1.49177 0.00020 0.00903 0.00829 0.01735 1.50912 D11 -2.72964 0.00011 0.00929 0.00736 0.01669 -2.71295 D12 2.56516 0.00001 0.01259 0.00788 0.02052 2.58567 D13 -1.64091 0.00018 0.01272 0.00889 0.02162 -1.61929 D14 0.42087 0.00009 0.01297 0.00796 0.02096 0.44183 D15 0.00233 0.00003 -0.00453 0.00026 -0.00427 -0.00194 D16 -3.13782 0.00005 -0.00570 0.00163 -0.00406 3.14130 D17 3.12549 0.00002 -0.00820 -0.00090 -0.00913 3.11636 D18 -0.01467 0.00004 -0.00938 0.00048 -0.00892 -0.02359 D19 0.01615 -0.00013 -0.03985 -0.01290 -0.05273 -0.03659 D20 -2.01570 -0.00014 -0.03790 -0.01271 -0.05059 -2.06629 D21 2.13790 -0.00006 -0.03707 -0.01265 -0.04983 2.08807 D22 -3.10611 -0.00012 -0.03600 -0.01168 -0.04765 3.12942 D23 1.14523 -0.00013 -0.03406 -0.01149 -0.04551 1.09972 D24 -0.98436 -0.00004 -0.03322 -0.01144 -0.04475 -1.02911 D25 0.00098 0.00003 -0.00214 -0.00029 -0.00242 -0.00144 D26 3.13862 0.00003 -0.00202 -0.00069 -0.00271 3.13591 D27 -3.13899 0.00005 -0.00383 0.00081 -0.00301 3.14118 D28 -0.00135 0.00005 -0.00371 0.00041 -0.00330 -0.00465 D29 -0.00570 -0.00002 0.00091 0.00036 0.00126 -0.00444 D30 3.14150 -0.00003 0.00038 0.00092 0.00130 -3.14039 D31 3.13445 -0.00004 0.00209 -0.00102 0.00106 3.13551 D32 -0.00153 -0.00004 0.00155 -0.00046 0.00109 -0.00044 D33 0.00403 -0.00001 0.00243 -0.00034 0.00209 0.00612 D34 -3.13362 -0.00001 0.00231 0.00006 0.00238 -3.13124 D35 3.14001 -0.00001 0.00297 -0.00090 0.00206 -3.14111 D36 0.00237 0.00000 0.00285 -0.00050 0.00235 0.00472 D37 0.94989 -0.00013 -0.01670 -0.00660 -0.02320 0.92669 D38 -1.00521 -0.00006 -0.01792 -0.00609 -0.02378 -1.02898 D39 0.59745 -0.00004 0.04141 0.01419 0.05545 0.65290 D40 -1.56224 -0.00001 0.04035 0.01476 0.05512 -1.50712 D41 0.94726 -0.00005 -0.00846 -0.00448 -0.01295 0.93431 D42 -1.15796 -0.00011 -0.00977 -0.00495 -0.01472 -1.17268 D43 3.11610 -0.00007 -0.01012 -0.00457 -0.01471 3.10139 D44 -1.05442 0.00002 -0.00614 -0.00319 -0.00929 -1.06372 D45 3.12354 -0.00004 -0.00744 -0.00366 -0.01107 3.11248 D46 1.11442 0.00000 -0.00780 -0.00328 -0.01105 1.10336 Item Value Threshold Converged? Maximum Force 0.000799 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.074664 0.001800 NO RMS Displacement 0.021348 0.001200 NO Predicted change in Energy=-1.991401D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.227282 0.255076 0.404524 2 6 0 -4.206601 1.262587 0.381252 3 1 0 -1.117143 -0.170246 0.628754 4 6 0 -1.878944 0.607292 0.604348 5 6 0 -3.822289 2.604472 0.549829 6 6 0 -2.484421 2.944500 0.741500 7 6 0 -1.509335 1.940274 0.772419 8 1 0 -4.578720 3.388740 0.532127 9 1 0 -2.198564 3.986464 0.872036 10 1 0 -0.464194 2.201025 0.931604 11 8 0 -6.047632 -0.369942 0.029220 12 16 0 -5.224630 -1.577105 0.873533 13 8 0 -5.215100 -1.301049 2.308590 14 6 0 -5.678084 0.996807 0.214610 15 1 0 -6.075668 1.474494 -0.706657 16 1 0 -6.245236 1.366086 1.096328 17 6 0 -3.569859 -1.180098 0.206981 18 1 0 -3.583366 -1.423068 -0.874874 19 1 0 -2.818937 -1.847165 0.669056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405236 0.000000 3 H 2.164223 3.414530 0.000000 4 C 1.407835 2.428409 1.088807 0.000000 5 C 2.427923 1.405976 3.875965 2.787165 0.000000 6 C 2.810409 2.434032 3.403498 2.418254 1.393646 7 C 2.434457 2.808472 2.151452 1.393448 2.416705 8 H 3.415043 2.163737 4.965705 3.876913 1.089760 9 H 3.898728 3.419442 4.301963 3.404793 2.156432 10 H 3.420407 3.897328 2.478101 2.156061 3.403722 11 O 2.913052 2.485653 4.970819 4.320152 3.751043 12 S 2.750682 3.056563 4.348634 4.004705 4.422322 13 O 3.162026 3.362132 4.570975 4.204300 4.504027 14 C 2.567618 1.504550 4.726067 3.838891 2.478091 15 H 3.291657 2.172984 5.392167 4.481435 2.816616 16 H 3.289526 2.162886 5.373665 4.458959 2.775416 17 C 1.488658 2.530320 2.685797 2.492359 3.808443 18 H 2.140052 3.029690 3.148446 3.035706 4.278778 19 H 2.157809 3.417456 2.389516 2.629094 4.564867 6 7 8 9 10 6 C 0.000000 7 C 1.400077 0.000000 8 H 2.151111 3.402487 0.000000 9 H 1.088321 2.161447 2.477489 0.000000 10 H 2.161067 1.088876 4.301113 2.489856 0.000000 11 O 4.918266 5.146414 4.066731 5.874004 6.212805 12 S 5.288770 5.117186 5.019300 6.333275 6.077778 13 O 5.285552 5.157391 5.055187 6.254675 6.060670 14 C 3.777646 4.310423 2.651559 4.634363 5.398970 15 H 4.141876 4.822449 2.727595 4.882028 5.890703 16 H 4.094023 4.781565 2.680807 4.826204 5.843347 17 C 4.298394 3.781824 4.690181 5.386659 4.647819 18 H 4.784976 4.281033 5.111152 5.850846 5.111423 19 H 4.803874 4.008795 5.525422 5.870033 4.690585 11 12 13 14 15 11 O 0.000000 12 S 1.687437 0.000000 13 O 2.599154 1.461399 0.000000 14 C 1.427913 2.695334 3.143127 0.000000 15 H 1.986012 3.540272 4.187592 1.111301 0.000000 16 H 2.047329 3.123083 3.105538 1.111510 1.814182 17 C 2.612913 1.827614 2.671742 3.030443 3.763067 18 H 2.828262 2.402999 3.579370 3.380919 3.825668 19 H 3.607777 2.429424 2.954304 4.058253 4.851011 16 17 18 19 16 H 0.000000 17 C 3.798899 0.000000 18 H 4.330192 1.108886 0.000000 19 H 4.716680 1.105611 1.774240 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540958 -0.632417 -0.329164 2 6 0 0.648843 0.756574 -0.145451 3 1 0 1.604127 -2.517414 -0.311140 4 6 0 1.683788 -1.440052 -0.175318 5 6 0 1.896786 1.316063 0.180708 6 6 0 3.024058 0.509507 0.325528 7 6 0 2.915382 -0.875281 0.150116 8 1 0 1.984634 2.392820 0.323719 9 1 0 3.984798 0.953383 0.579290 10 1 0 3.791799 -1.509877 0.271910 11 8 0 -1.768463 1.123334 -0.593327 12 16 0 -2.177544 -0.395671 0.017178 13 8 0 -2.049521 -0.428637 1.472585 14 6 0 -0.512670 1.707589 -0.246100 15 1 0 -0.363623 2.446288 -1.062862 16 1 0 -0.663342 2.245127 0.715048 17 6 0 -0.747482 -1.279495 -0.699728 18 1 0 -0.874252 -1.272538 -1.801321 19 1 0 -0.777550 -2.339556 -0.387089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0844682 0.7530758 0.6309807 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 343.5999556518 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002288 0.001195 0.000531 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778717650942E-01 A.U. after 15 cycles NFock= 14 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 6 0.000160444 -0.000033148 -0.000109444 2 6 -0.000008139 -0.000224315 0.000113172 3 1 -0.000010527 0.000024866 0.000112080 4 6 0.000008175 -0.000159981 -0.000242745 5 6 -0.000074398 0.000185256 -0.000098608 6 6 0.000146569 0.000014265 0.000058811 7 6 0.000013794 0.000161113 0.000111612 8 1 -0.000000279 0.000047505 0.000142032 9 1 -0.000022051 0.000002865 -0.000045970 10 1 -0.000012814 -0.000029948 -0.000118057 11 8 0.000396919 -0.000751582 0.000575926 12 16 0.000199634 0.000812990 -0.001402081 13 8 0.000079062 0.000272293 0.000169874 14 6 -0.000369602 -0.000419046 0.000025384 15 1 -0.000023738 0.000240609 -0.000102483 16 1 0.000095378 0.000129215 0.000136076 17 6 -0.000936218 -0.000039985 0.000752516 18 1 0.000398418 -0.000059749 -0.000069860 19 1 -0.000040629 -0.000173225 -0.000008235 ------------------------------------------------------------------- Cartesian Forces: Max 0.001402081 RMS 0.000331204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012781 RMS 0.000177713 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 DE= -3.92D-05 DEPred=-1.99D-05 R= 1.97D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 3.2364D+00 4.7932D-01 Trust test= 1.97D+00 RLast= 1.60D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00109 0.00430 0.01046 0.01771 0.01990 Eigenvalues --- 0.02029 0.02143 0.02154 0.02187 0.02227 Eigenvalues --- 0.02449 0.03805 0.05402 0.07186 0.07898 Eigenvalues --- 0.09352 0.10192 0.11588 0.12507 0.12737 Eigenvalues --- 0.15995 0.16000 0.16004 0.16058 0.16509 Eigenvalues --- 0.20118 0.22002 0.22620 0.23323 0.23948 Eigenvalues --- 0.24495 0.32130 0.33554 0.33660 0.33686 Eigenvalues --- 0.33726 0.33808 0.36855 0.36955 0.37338 Eigenvalues --- 0.38397 0.39434 0.40127 0.41769 0.42915 Eigenvalues --- 0.45934 0.48207 0.48757 0.54308 0.62637 Eigenvalues --- 0.81971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.59488287D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39810 -2.47424 0.43446 0.67547 -0.03379 Iteration 1 RMS(Cart)= 0.02682028 RMS(Int)= 0.00047624 Iteration 2 RMS(Cart)= 0.00057999 RMS(Int)= 0.00011156 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00011156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65551 0.00010 0.00026 -0.00063 -0.00046 2.65505 R2 2.66042 -0.00001 0.00077 -0.00038 0.00037 2.66079 R3 2.81316 -0.00006 0.00051 0.00027 0.00084 2.81399 R4 2.65691 0.00025 0.00087 -0.00035 0.00049 2.65740 R5 2.84319 0.00020 -0.00097 0.00077 -0.00030 2.84289 R6 2.05755 -0.00002 0.00019 -0.00017 0.00003 2.05757 R7 2.63324 0.00013 -0.00011 -0.00045 -0.00053 2.63270 R8 2.63361 0.00011 -0.00025 -0.00035 -0.00058 2.63303 R9 2.05935 0.00003 0.00017 -0.00009 0.00008 2.05942 R10 2.64576 0.00000 0.00059 -0.00073 -0.00009 2.64568 R11 2.05663 -0.00001 0.00005 -0.00013 -0.00007 2.05655 R12 2.05768 -0.00004 0.00011 -0.00019 -0.00008 2.05759 R13 3.18879 -0.00101 0.00754 0.00074 0.00832 3.19711 R14 2.69836 -0.00003 -0.00241 0.00077 -0.00170 2.69666 R15 2.76164 0.00022 0.00085 0.00048 0.00132 2.76297 R16 3.45369 -0.00080 -0.00359 -0.00141 -0.00492 3.44877 R17 2.10005 0.00020 -0.00072 0.00034 -0.00038 2.09967 R18 2.10045 0.00010 0.00121 -0.00019 0.00102 2.10147 R19 2.09549 0.00008 -0.00139 0.00074 -0.00065 2.09484 R20 2.08930 0.00007 0.00132 0.00031 0.00164 2.09094 A1 2.08338 0.00005 -0.00048 -0.00011 -0.00057 2.08281 A2 2.12779 -0.00010 0.00327 0.00124 0.00423 2.13202 A3 2.07194 0.00005 -0.00284 -0.00113 -0.00372 2.06822 A4 2.08496 -0.00005 -0.00017 0.00001 -0.00006 2.08491 A5 2.16129 0.00005 0.00026 0.00018 0.00001 2.16130 A6 2.03668 -0.00001 -0.00018 -0.00018 -0.00003 2.03665 A7 2.08819 0.00003 0.00005 -0.00024 -0.00016 2.08803 A8 2.10654 -0.00001 0.00052 0.00012 0.00058 2.10713 A9 2.08845 -0.00002 -0.00057 0.00012 -0.00043 2.08802 A10 2.10802 -0.00004 0.00046 0.00002 0.00040 2.10842 A11 2.08884 0.00007 -0.00057 0.00003 -0.00050 2.08834 A12 2.08632 -0.00004 0.00011 -0.00005 0.00010 2.08642 A13 2.09049 0.00001 -0.00027 -0.00002 -0.00028 2.09021 A14 2.09698 -0.00003 0.00021 0.00012 0.00033 2.09730 A15 2.09571 0.00002 0.00006 -0.00010 -0.00005 2.09566 A16 2.09295 0.00003 -0.00009 -0.00002 -0.00009 2.09285 A17 2.09590 -0.00005 0.00006 0.00012 0.00017 2.09607 A18 2.09433 0.00002 0.00004 -0.00010 -0.00007 2.09426 A19 2.08697 -0.00013 -0.00823 -0.00231 -0.01091 2.07606 A20 1.93840 -0.00022 -0.00526 -0.00124 -0.00643 1.93197 A21 1.67470 0.00058 0.00073 0.00137 0.00185 1.67654 A22 1.88725 -0.00033 0.00045 -0.00038 0.00000 1.88725 A23 2.02259 -0.00009 -0.00273 -0.00076 -0.00396 2.01863 A24 1.94527 -0.00003 0.00358 -0.00111 0.00268 1.94796 A25 1.93103 -0.00021 -0.00163 0.00021 -0.00136 1.92966 A26 1.86391 0.00021 0.00449 0.00066 0.00530 1.86922 A27 1.90949 0.00004 -0.00288 0.00077 -0.00217 1.90732 A28 1.94915 -0.00011 0.00564 0.00257 0.00799 1.95713 A29 1.92144 -0.00005 -0.00134 -0.00063 -0.00194 1.91951 A30 1.94971 0.00011 -0.00203 -0.00151 -0.00349 1.94622 A31 1.87255 0.00013 0.00178 0.00025 0.00204 1.87459 A32 1.90866 0.00007 -0.00258 -0.00070 -0.00316 1.90549 A33 1.85857 -0.00015 -0.00167 -0.00004 -0.00174 1.85684 A34 3.96786 -0.00013 0.00084 -0.00187 -0.00128 3.96659 A35 2.02970 0.00008 -0.00032 -0.00084 -0.00117 2.02853 D1 0.00657 0.00000 0.00237 -0.00140 0.00097 0.00754 D2 -3.10997 0.00008 0.00668 -0.00193 0.00478 -3.10520 D3 -3.12176 -0.00005 0.00698 -0.00128 0.00570 -3.11607 D4 0.04489 0.00003 0.01129 -0.00180 0.00950 0.05439 D5 3.13564 -0.00006 -0.00361 0.00231 -0.00131 3.13432 D6 -0.00492 -0.00006 -0.00209 0.00080 -0.00131 -0.00624 D7 -0.01880 -0.00001 -0.00803 0.00220 -0.00580 -0.02460 D8 3.12383 -0.00001 -0.00652 0.00069 -0.00580 3.11803 D9 -0.56910 0.00026 0.01865 0.01004 0.02876 -0.54034 D10 1.50912 0.00033 0.02359 0.01158 0.03518 1.54429 D11 -2.71295 0.00018 0.01937 0.01017 0.02960 -2.68334 D12 2.58567 0.00021 0.02321 0.01015 0.03342 2.61910 D13 -1.61929 0.00028 0.02816 0.01169 0.03984 -1.57946 D14 0.44183 0.00013 0.02393 0.01029 0.03427 0.47609 D15 -0.00194 0.00005 -0.00084 0.00100 0.00016 -0.00178 D16 3.14130 0.00008 0.00103 -0.00078 0.00026 3.14156 D17 3.11636 -0.00002 -0.00485 0.00150 -0.00337 3.11298 D18 -0.02359 0.00001 -0.00298 -0.00028 -0.00328 -0.02687 D19 -0.03659 -0.00009 -0.04641 -0.00997 -0.05639 -0.09297 D20 -2.06629 -0.00016 -0.04609 -0.00913 -0.05521 -2.12150 D21 2.08807 -0.00005 -0.04375 -0.00949 -0.05333 2.03473 D22 3.12942 -0.00001 -0.04221 -0.01049 -0.05268 3.07675 D23 1.09972 -0.00009 -0.04189 -0.00965 -0.05150 1.04821 D24 -1.02911 0.00003 -0.03954 -0.01001 -0.04963 -1.07874 D25 -0.00144 0.00006 0.00025 0.00024 0.00050 -0.00094 D26 3.13591 0.00008 0.00048 0.00097 0.00146 3.13737 D27 3.14118 0.00006 0.00177 -0.00128 0.00050 -3.14150 D28 -0.00465 0.00007 0.00200 -0.00054 0.00146 -0.00319 D29 -0.00444 -0.00005 -0.00101 0.00003 -0.00099 -0.00542 D30 -3.14039 -0.00004 -0.00152 -0.00051 -0.00204 3.14076 D31 3.13551 -0.00008 -0.00288 0.00181 -0.00108 3.13443 D32 -0.00044 -0.00007 -0.00339 0.00126 -0.00213 -0.00257 D33 0.00612 -0.00001 0.00130 -0.00065 0.00065 0.00677 D34 -3.13124 -0.00002 0.00107 -0.00139 -0.00031 -3.13154 D35 -3.14111 -0.00001 0.00181 -0.00011 0.00170 -3.13941 D36 0.00472 -0.00003 0.00159 -0.00084 0.00074 0.00546 D37 0.92669 -0.00012 -0.01585 -0.00294 -0.01872 0.90797 D38 -1.02898 0.00004 -0.01526 -0.00281 -0.01784 -1.04682 D39 0.65290 -0.00015 0.04493 0.01102 0.05579 0.70869 D40 -1.50712 0.00002 0.04541 0.01075 0.05615 -1.45097 D41 0.93431 -0.00004 -0.01677 -0.00710 -0.02387 0.91045 D42 -1.17268 -0.00001 -0.01963 -0.00802 -0.02763 -1.20031 D43 3.10139 0.00006 -0.01730 -0.00775 -0.02507 3.07632 D44 -1.06372 0.00005 -0.01147 -0.00621 -0.01765 -1.08136 D45 3.11248 0.00009 -0.01432 -0.00713 -0.02141 3.09106 D46 1.10336 0.00016 -0.01200 -0.00687 -0.01886 1.08451 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.089850 0.001800 NO RMS Displacement 0.026790 0.001200 NO Predicted change in Energy=-2.808253D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.227750 0.256206 0.411780 2 6 0 -4.206164 1.264179 0.385425 3 1 0 -1.117087 -0.168431 0.633223 4 6 0 -1.878515 0.609368 0.605157 5 6 0 -3.819960 2.607090 0.543313 6 6 0 -2.481469 2.947704 0.727202 7 6 0 -1.507167 1.942916 0.762204 8 1 0 -4.576218 3.391526 0.523359 9 1 0 -2.194064 3.990427 0.847559 10 1 0 -0.461228 2.204061 0.915075 11 8 0 -6.039233 -0.361296 -0.010069 12 16 0 -5.234365 -1.584578 0.837330 13 8 0 -5.262646 -1.321629 2.275313 14 6 0 -5.678796 0.998221 0.231109 15 1 0 -6.096356 1.513045 -0.660598 16 1 0 -6.232226 1.327288 1.137800 17 6 0 -3.565363 -1.181240 0.218930 18 1 0 -3.541314 -1.434520 -0.860022 19 1 0 -2.826086 -1.841194 0.711090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404990 0.000000 3 H 2.164313 3.414113 0.000000 4 C 1.408032 2.427963 1.088821 0.000000 5 C 2.427894 1.406233 3.875193 2.786382 0.000000 6 C 2.810799 2.434264 3.403038 2.417906 1.393338 7 C 2.434789 2.808421 2.150950 1.393167 2.416206 8 H 3.414828 2.163694 4.964972 3.876170 1.089800 9 H 3.899079 3.419728 4.301385 3.404393 2.156322 10 H 3.420686 3.897236 2.477561 2.155876 3.403192 11 O 2.909244 2.481678 4.967751 4.316511 3.747362 12 S 2.756098 3.062161 4.358796 4.016096 4.433629 13 O 3.178541 3.372571 4.605647 4.239164 4.529459 14 C 2.567266 1.504391 4.725670 3.838392 2.478145 15 H 3.310369 2.174610 5.412436 4.495437 2.797913 16 H 3.271268 2.162170 5.353169 4.444537 2.794698 17 C 1.489101 2.533460 2.681692 2.490161 3.810707 18 H 2.138774 3.045675 3.116029 3.014817 4.287377 19 H 2.156387 3.413798 2.392672 2.629518 4.561049 6 7 8 9 10 6 C 0.000000 7 C 1.400032 0.000000 8 H 2.150930 3.402145 0.000000 9 H 1.088282 2.161345 2.477588 0.000000 10 H 2.160943 1.088831 4.300774 2.489655 0.000000 11 O 4.914340 5.142512 4.063082 5.870123 6.208952 12 S 5.303974 5.132335 5.029249 6.350135 6.094478 13 O 5.325299 5.200998 5.074876 6.298620 6.110184 14 C 3.777498 4.310104 2.651226 4.634292 5.398599 15 H 4.129364 4.823880 2.690960 4.862082 5.891937 16 H 4.106399 4.779775 2.716796 4.845957 5.841468 17 C 4.298994 3.780432 4.693048 5.387186 4.645485 18 H 4.779795 4.263384 5.125962 5.844738 5.086960 19 H 4.801309 4.007699 5.520830 5.867357 4.690229 11 12 13 14 15 11 O 0.000000 12 S 1.691839 0.000000 13 O 2.597749 1.462100 0.000000 14 C 1.427013 2.689958 3.119880 0.000000 15 H 1.984843 3.547124 4.165336 1.111100 0.000000 16 H 2.050894 3.092729 3.041510 1.112052 1.813064 17 C 2.616254 1.825012 2.670055 3.035918 3.799825 18 H 2.848479 2.402070 3.578555 3.417253 3.905912 19 H 3.610331 2.425200 2.941695 4.053469 4.881303 16 17 18 19 16 H 0.000000 17 C 3.774811 0.000000 18 H 4.342797 1.108542 0.000000 19 H 4.671525 1.106477 1.773507 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544096 -0.637025 -0.308966 2 6 0 0.651825 0.753089 -0.135832 3 1 0 1.610804 -2.520083 -0.287073 4 6 0 1.690104 -1.441533 -0.160690 5 6 0 1.902625 1.316609 0.173099 6 6 0 3.032672 0.513269 0.311040 7 6 0 2.924121 -0.872894 0.147155 8 1 0 1.989855 2.394498 0.308042 9 1 0 3.995748 0.960441 0.549533 10 1 0 3.802907 -1.505181 0.263352 11 8 0 -1.754323 1.119016 -0.620885 12 16 0 -2.183793 -0.394701 0.000836 13 8 0 -2.086334 -0.400639 1.459672 14 6 0 -0.512816 1.701105 -0.225666 15 1 0 -0.354301 2.470756 -1.011194 16 1 0 -0.683685 2.203578 0.751567 17 6 0 -0.743278 -1.293520 -0.668275 18 1 0 -0.856391 -1.327599 -1.770504 19 1 0 -0.775083 -2.342803 -0.318582 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0980951 0.7496128 0.6276300 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 343.5045751097 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003493 0.001537 0.000380 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779149605934E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163497 0.000015426 -0.000235853 2 6 0.000212063 -0.000080133 0.000153376 3 1 0.000005915 0.000012907 0.000069902 4 6 0.000085409 -0.000274651 -0.000221589 5 6 -0.000339264 0.000081255 -0.000101853 6 6 0.000225186 0.000117148 0.000044648 7 6 0.000139246 0.000241193 0.000111511 8 1 0.000010286 0.000047612 0.000109769 9 1 -0.000030726 0.000030353 0.000002706 10 1 0.000014448 -0.000032134 -0.000081667 11 8 0.000846231 -0.001645007 0.001065696 12 16 -0.000766896 0.001504601 -0.001529860 13 8 0.000070735 0.000221751 -0.000076862 14 6 -0.000704347 -0.000178948 0.000211517 15 1 0.000025620 0.000220342 -0.000218419 16 1 0.000198974 0.000039117 0.000057139 17 6 -0.000359410 -0.000118309 0.001035647 18 1 0.000252025 -0.000075731 -0.000333575 19 1 -0.000048992 -0.000126791 -0.000062234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001645007 RMS 0.000469234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001970288 RMS 0.000243977 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 DE= -4.32D-05 DEPred=-2.81D-06 R= 1.54D+01 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 3.2364D+00 5.5740D-01 Trust test= 1.54D+01 RLast= 1.86D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00069 0.00382 0.01052 0.01772 0.01905 Eigenvalues --- 0.02016 0.02131 0.02153 0.02159 0.02205 Eigenvalues --- 0.02432 0.03822 0.05356 0.07116 0.07847 Eigenvalues --- 0.09320 0.09882 0.11604 0.12367 0.12753 Eigenvalues --- 0.15986 0.16000 0.16004 0.16053 0.16297 Eigenvalues --- 0.20055 0.22001 0.22348 0.22984 0.23342 Eigenvalues --- 0.24337 0.31699 0.33572 0.33660 0.33686 Eigenvalues --- 0.33728 0.33843 0.36564 0.36979 0.37451 Eigenvalues --- 0.38154 0.39248 0.40048 0.41456 0.42781 Eigenvalues --- 0.45292 0.47690 0.48527 0.53830 0.58578 Eigenvalues --- 0.97599 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-8.50357110D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.68525 -2.15935 -0.64130 1.43850 -0.32310 Iteration 1 RMS(Cart)= 0.03470201 RMS(Int)= 0.00073725 Iteration 2 RMS(Cart)= 0.00092265 RMS(Int)= 0.00009924 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00009924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65505 0.00015 -0.00050 0.00051 -0.00008 2.65496 R2 2.66079 0.00013 0.00016 0.00081 0.00095 2.66174 R3 2.81399 0.00008 0.00112 0.00042 0.00149 2.81549 R4 2.65740 0.00017 0.00053 0.00008 0.00059 2.65799 R5 2.84289 0.00040 0.00021 0.00058 0.00079 2.84367 R6 2.05757 0.00000 -0.00009 0.00012 0.00004 2.05761 R7 2.63270 0.00031 -0.00041 0.00065 0.00027 2.63297 R8 2.63303 0.00031 -0.00048 0.00064 0.00019 2.63322 R9 2.05942 0.00003 0.00015 -0.00002 0.00013 2.05955 R10 2.64568 0.00015 -0.00029 0.00073 0.00049 2.64616 R11 2.05655 0.00002 -0.00012 0.00017 0.00005 2.05661 R12 2.05759 -0.00001 -0.00029 0.00024 -0.00005 2.05755 R13 3.19711 -0.00197 0.00390 0.00013 0.00407 3.20119 R14 2.69666 0.00014 -0.00109 -0.00033 -0.00138 2.69529 R15 2.76297 -0.00004 0.00238 -0.00078 0.00160 2.76456 R16 3.44877 -0.00029 -0.00754 0.00011 -0.00743 3.44135 R17 2.09967 0.00027 0.00035 -0.00013 0.00022 2.09989 R18 2.10147 -0.00004 0.00127 -0.00065 0.00062 2.10209 R19 2.09484 0.00035 0.00004 0.00092 0.00096 2.09580 R20 2.09094 0.00002 0.00212 -0.00010 0.00202 2.09295 A1 2.08281 0.00006 -0.00031 -0.00027 -0.00051 2.08230 A2 2.13202 -0.00022 0.00391 0.00090 0.00445 2.13647 A3 2.06822 0.00016 -0.00368 -0.00062 -0.00400 2.06422 A4 2.08491 0.00003 -0.00019 0.00040 0.00026 2.08516 A5 2.16130 0.00000 0.00016 0.00016 0.00001 2.16130 A6 2.03665 -0.00003 -0.00004 -0.00056 -0.00032 2.03633 A7 2.08803 0.00005 0.00003 0.00001 0.00007 2.08811 A8 2.10713 -0.00005 0.00043 0.00002 0.00038 2.10750 A9 2.08802 0.00000 -0.00046 -0.00003 -0.00045 2.08757 A10 2.10842 -0.00005 0.00032 -0.00008 0.00017 2.10859 A11 2.08834 0.00008 -0.00012 0.00006 -0.00003 2.08831 A12 2.08642 -0.00003 -0.00020 0.00002 -0.00015 2.08627 A13 2.09021 0.00001 -0.00017 -0.00003 -0.00019 2.09002 A14 2.09730 -0.00004 0.00006 -0.00007 -0.00002 2.09728 A15 2.09566 0.00003 0.00012 0.00010 0.00021 2.09587 A16 2.09285 0.00000 -0.00008 -0.00003 -0.00009 2.09276 A17 2.09607 -0.00004 -0.00008 -0.00004 -0.00013 2.09595 A18 2.09426 0.00004 0.00017 0.00006 0.00022 2.09448 A19 2.07606 -0.00002 -0.01167 -0.00121 -0.01308 2.06297 A20 1.93197 -0.00021 -0.00897 -0.00140 -0.01032 1.92165 A21 1.67654 0.00062 0.00589 0.00158 0.00714 1.68369 A22 1.88725 -0.00033 -0.00254 0.00014 -0.00238 1.88488 A23 2.01863 -0.00006 -0.00443 -0.00078 -0.00545 2.01317 A24 1.94796 -0.00010 0.00173 -0.00013 0.00171 1.94967 A25 1.92966 -0.00020 -0.00177 -0.00034 -0.00209 1.92757 A26 1.86922 0.00014 0.00533 0.00082 0.00624 1.87546 A27 1.90732 0.00012 -0.00163 0.00125 -0.00040 1.90691 A28 1.95713 -0.00011 0.00840 0.00299 0.01098 1.96811 A29 1.91951 -0.00002 -0.00315 -0.00089 -0.00402 1.91548 A30 1.94622 0.00009 -0.00255 -0.00093 -0.00335 1.94287 A31 1.87459 -0.00001 0.00530 -0.00194 0.00344 1.87804 A32 1.90549 0.00016 -0.00403 0.00000 -0.00388 1.90161 A33 1.85684 -0.00010 -0.00432 0.00061 -0.00376 1.85308 A34 3.96659 -0.00015 -0.00271 -0.00091 -0.00374 3.96284 A35 2.02853 0.00008 -0.00028 -0.00152 -0.00182 2.02672 D1 0.00754 0.00002 -0.00220 -0.00068 -0.00288 0.00466 D2 -3.10520 0.00010 0.00017 -0.00081 -0.00064 -3.10583 D3 -3.11607 -0.00004 0.00215 -0.00115 0.00097 -3.11509 D4 0.05439 0.00004 0.00451 -0.00129 0.00321 0.05760 D5 3.13432 -0.00004 -0.00240 0.00114 -0.00127 3.13305 D6 -0.00624 -0.00005 -0.00142 0.00219 0.00077 -0.00546 D7 -0.02460 0.00001 -0.00650 0.00161 -0.00487 -0.02947 D8 3.11803 0.00001 -0.00551 0.00267 -0.00283 3.11520 D9 -0.54034 0.00038 0.03569 0.01113 0.04688 -0.49346 D10 1.54429 0.00027 0.04566 0.01002 0.05564 1.59993 D11 -2.68334 0.00019 0.03670 0.00964 0.04640 -2.63694 D12 2.61910 0.00032 0.03996 0.01065 0.05066 2.66975 D13 -1.57946 0.00021 0.04994 0.00955 0.05942 -1.52004 D14 0.47609 0.00013 0.04097 0.00916 0.05018 0.52627 D15 -0.00178 0.00002 0.00430 -0.00146 0.00285 0.00107 D16 3.14156 0.00007 0.00489 -0.00062 0.00429 -3.13734 D17 3.11298 -0.00006 0.00210 -0.00132 0.00077 3.11375 D18 -0.02687 -0.00001 0.00270 -0.00048 0.00221 -0.02466 D19 -0.09297 -0.00002 -0.05296 -0.01055 -0.06353 -0.15650 D20 -2.12150 -0.00009 -0.05268 -0.00903 -0.06171 -2.18322 D21 2.03473 -0.00003 -0.05055 -0.01030 -0.06091 1.97382 D22 3.07675 0.00006 -0.05065 -0.01070 -0.06135 3.01539 D23 1.04821 -0.00002 -0.05037 -0.00918 -0.05954 0.98868 D24 -1.07874 0.00005 -0.04824 -0.01045 -0.05873 -1.13747 D25 -0.00094 0.00004 0.00299 -0.00157 0.00143 0.00048 D26 3.13737 0.00005 0.00470 -0.00245 0.00225 3.13961 D27 -3.14150 0.00004 0.00398 -0.00051 0.00347 -3.13803 D28 -0.00319 0.00005 0.00568 -0.00140 0.00429 0.00110 D29 -0.00542 -0.00002 -0.00275 0.00210 -0.00066 -0.00608 D30 3.14076 0.00000 -0.00423 0.00258 -0.00165 3.13911 D31 3.13443 -0.00007 -0.00335 0.00126 -0.00210 3.13233 D32 -0.00257 -0.00005 -0.00483 0.00174 -0.00309 -0.00566 D33 0.00677 0.00000 -0.00090 -0.00058 -0.00148 0.00529 D34 -3.13154 -0.00001 -0.00261 0.00030 -0.00230 -3.13385 D35 -3.13941 -0.00003 0.00057 -0.00106 -0.00049 -3.13990 D36 0.00546 -0.00003 -0.00113 -0.00018 -0.00131 0.00415 D37 0.90797 -0.00009 -0.01569 -0.00062 -0.01632 0.89165 D38 -1.04682 0.00004 -0.01318 -0.00112 -0.01412 -1.06094 D39 0.70869 -0.00010 0.05114 0.01065 0.06166 0.77035 D40 -1.45097 0.00010 0.05234 0.01099 0.06330 -1.38768 D41 0.91045 -0.00004 -0.02845 -0.00920 -0.03771 0.87273 D42 -1.20031 0.00007 -0.03311 -0.00863 -0.04178 -1.24210 D43 3.07632 0.00011 -0.02881 -0.00832 -0.03721 3.03910 D44 -1.08136 0.00002 -0.02044 -0.00836 -0.02878 -1.11015 D45 3.09106 0.00012 -0.02510 -0.00779 -0.03286 3.05821 D46 1.08451 0.00017 -0.02080 -0.00748 -0.02829 1.05622 Item Value Threshold Converged? Maximum Force 0.001970 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.119841 0.001800 NO RMS Displacement 0.034641 0.001200 NO Predicted change in Energy=-1.156033D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.227510 0.257647 0.420509 2 6 0 -4.205477 1.265949 0.392637 3 1 0 -1.114917 -0.165262 0.631626 4 6 0 -1.876409 0.612411 0.601159 5 6 0 -3.818002 2.610048 0.539722 6 6 0 -2.478076 2.951968 0.711085 7 6 0 -1.503412 1.947134 0.745011 8 1 0 -4.574632 3.394284 0.522542 9 1 0 -2.189796 3.995570 0.821572 10 1 0 -0.456021 2.209069 0.885942 11 8 0 -6.029716 -0.348378 -0.057290 12 16 0 -5.248062 -1.591245 0.787646 13 8 0 -5.326064 -1.346526 2.227866 14 6 0 -5.679686 0.999602 0.250466 15 1 0 -6.117430 1.557142 -0.605294 16 1 0 -6.216736 1.279067 1.183665 17 6 0 -3.560510 -1.183064 0.238197 18 1 0 -3.482640 -1.452835 -0.834722 19 1 0 -2.840911 -1.833438 0.772841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404945 0.000000 3 H 2.164826 3.414241 0.000000 4 C 1.408533 2.427993 1.088840 0.000000 5 C 2.428309 1.406546 3.875236 2.786415 0.000000 6 C 2.811664 2.434745 3.403181 2.418185 1.393441 7 C 2.435607 2.808796 2.150814 1.393308 2.416386 8 H 3.415208 2.164015 4.965068 3.876262 1.089868 9 H 3.899971 3.420202 4.301624 3.404785 2.156424 10 H 3.421378 3.897595 2.477150 2.155904 3.403464 11 O 2.906530 2.477162 4.966224 4.313539 3.741709 12 S 2.763299 3.067014 4.375004 4.032235 4.444930 13 O 3.200599 3.383608 4.655869 4.287624 4.558350 14 C 2.567603 1.504808 4.726448 3.838987 2.478522 15 H 3.330556 2.176287 5.433395 4.509358 2.776156 16 H 3.249797 2.161264 5.330984 4.429694 2.817818 17 C 1.489891 2.537223 2.677990 2.488306 3.813780 18 H 2.136924 3.069315 3.068246 2.984455 4.302160 19 H 2.155512 3.407756 2.404539 2.634751 4.555614 6 7 8 9 10 6 C 0.000000 7 C 1.400290 0.000000 8 H 2.150986 3.402371 0.000000 9 H 1.088309 2.161729 2.477581 0.000000 10 H 2.161292 1.088807 4.301134 2.490322 0.000000 11 O 4.908852 5.138140 4.057215 5.864066 6.204538 12 S 5.321605 5.152121 5.037786 6.369195 6.116838 13 O 5.374822 5.259250 5.093923 6.352308 6.177405 14 C 3.778123 4.310876 2.651353 4.634794 5.399382 15 H 4.113793 4.823337 2.650911 4.838201 5.890701 16 H 4.123047 4.780602 2.758212 4.871011 5.842892 17 C 4.300440 3.779769 4.696958 5.388640 4.643705 18 H 4.775036 4.239421 5.150648 5.839510 5.052786 19 H 4.799539 4.010287 5.513394 5.865463 4.694929 11 12 13 14 15 11 O 0.000000 12 S 1.693995 0.000000 13 O 2.591016 1.462944 0.000000 14 C 1.426284 2.680924 3.088604 0.000000 15 H 1.984694 3.550835 4.133321 1.111213 0.000000 16 H 2.055121 3.055136 2.962666 1.112378 1.813164 17 C 2.623164 1.821082 2.665086 3.042219 3.841621 18 H 2.883023 2.401656 3.576166 3.466857 4.006834 19 H 3.614277 2.419350 2.920644 4.044458 4.912318 16 17 18 19 16 H 0.000000 17 C 3.743199 0.000000 18 H 4.360328 1.109052 0.000000 19 H 4.610061 1.107544 1.772269 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549180 -0.644035 -0.282108 2 6 0 0.654426 0.747874 -0.122790 3 1 0 1.624235 -2.522912 -0.258694 4 6 0 1.701083 -1.442834 -0.144244 5 6 0 1.907224 1.318629 0.165495 6 6 0 3.042604 0.520968 0.293271 7 6 0 2.937443 -0.866995 0.140586 8 1 0 1.991512 2.397653 0.293611 9 1 0 4.007169 0.973972 0.514219 10 1 0 3.820602 -1.494902 0.246715 11 8 0 -1.737716 1.110869 -0.654037 12 16 0 -2.190356 -0.393810 -0.021047 13 8 0 -2.133572 -0.362146 1.440452 14 6 0 -0.515135 1.691277 -0.203807 15 1 0 -0.345331 2.492928 -0.954353 16 1 0 -0.710873 2.153551 0.788853 17 6 0 -0.737779 -1.314003 -0.620716 18 1 0 -0.832256 -1.409502 -1.721602 19 1 0 -0.773351 -2.344906 -0.217446 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1170724 0.7452672 0.6233812 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 343.3910608523 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005128 0.001947 0.000096 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779610458887E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000174933 0.000121184 -0.000245172 2 6 0.000363700 0.000066022 0.000102889 3 1 -0.000017896 0.000033386 -0.000043162 4 6 -0.000116298 -0.000076130 -0.000044869 5 6 -0.000176024 -0.000116437 0.000017227 6 6 0.000205709 -0.000109619 -0.000016734 7 6 -0.000122276 0.000172973 0.000021748 8 1 0.000044699 0.000005776 -0.000006449 9 1 -0.000023767 -0.000013974 0.000028976 10 1 -0.000014243 -0.000019259 -0.000023794 11 8 0.001124590 -0.001934263 0.001056644 12 16 -0.001790301 0.001472327 -0.001158541 13 8 0.000045218 0.000044622 -0.000014605 14 6 -0.000597653 0.000290471 0.000278770 15 1 0.000055622 0.000078878 -0.000132105 16 1 0.000144500 -0.000031006 -0.000037165 17 6 0.000736052 0.000043076 0.000524204 18 1 0.000003019 -0.000075743 -0.000282265 19 1 -0.000039583 0.000047715 -0.000025598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001934263 RMS 0.000508635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002120262 RMS 0.000240397 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 DE= -4.61D-05 DEPred=-1.16D-05 R= 3.99D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 3.2364D+00 7.0227D-01 Trust test= 3.99D+00 RLast= 2.34D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00066 0.00354 0.01037 0.01772 0.01900 Eigenvalues --- 0.02015 0.02129 0.02153 0.02159 0.02206 Eigenvalues --- 0.02437 0.03820 0.05431 0.07097 0.07690 Eigenvalues --- 0.09127 0.09485 0.11629 0.12139 0.12743 Eigenvalues --- 0.15969 0.16000 0.16002 0.16022 0.16225 Eigenvalues --- 0.19960 0.21640 0.22002 0.22732 0.23320 Eigenvalues --- 0.24337 0.31395 0.33556 0.33659 0.33686 Eigenvalues --- 0.33734 0.33844 0.36417 0.37001 0.37492 Eigenvalues --- 0.37736 0.39105 0.40031 0.41221 0.42783 Eigenvalues --- 0.45441 0.46745 0.48514 0.51991 0.55621 Eigenvalues --- 0.94487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-7.09756706D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.85368 -0.85230 -1.45512 3.43099 -1.97724 Iteration 1 RMS(Cart)= 0.01705096 RMS(Int)= 0.00022112 Iteration 2 RMS(Cart)= 0.00020703 RMS(Int)= 0.00014594 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65496 -0.00008 -0.00033 0.00020 -0.00007 2.65489 R2 2.66174 -0.00016 0.00005 -0.00017 -0.00011 2.66163 R3 2.81549 0.00000 0.00038 0.00035 0.00055 2.81604 R4 2.65799 -0.00012 -0.00001 -0.00025 -0.00023 2.65776 R5 2.84367 0.00029 0.00117 -0.00028 0.00108 2.84475 R6 2.05761 -0.00004 -0.00013 -0.00002 -0.00015 2.05746 R7 2.63297 0.00003 0.00027 -0.00020 0.00003 2.63300 R8 2.63322 0.00006 0.00031 -0.00017 0.00013 2.63335 R9 2.05955 -0.00003 -0.00005 -0.00003 -0.00008 2.05947 R10 2.64616 -0.00017 -0.00022 -0.00023 -0.00049 2.64567 R11 2.05661 -0.00002 -0.00001 -0.00004 -0.00005 2.05656 R12 2.05755 -0.00002 -0.00008 -0.00001 -0.00008 2.05746 R13 3.20119 -0.00212 -0.00270 -0.00105 -0.00373 3.19746 R14 2.69529 0.00035 0.00040 0.00030 0.00088 2.69617 R15 2.76456 -0.00001 0.00061 0.00053 0.00114 2.76571 R16 3.44135 0.00063 -0.00305 0.00033 -0.00290 3.43845 R17 2.09989 0.00012 0.00046 -0.00025 0.00021 2.10010 R18 2.10209 -0.00011 -0.00031 -0.00002 -0.00033 2.10176 R19 2.09580 0.00029 0.00158 -0.00015 0.00143 2.09723 R20 2.09295 -0.00007 0.00055 0.00029 0.00084 2.09380 A1 2.08230 0.00003 -0.00009 -0.00024 -0.00031 2.08199 A2 2.13647 -0.00014 0.00133 0.00090 0.00238 2.13885 A3 2.06422 0.00011 -0.00125 -0.00064 -0.00206 2.06216 A4 2.08516 0.00002 0.00027 0.00006 0.00018 2.08534 A5 2.16130 -0.00003 0.00005 -0.00018 0.00040 2.16170 A6 2.03633 0.00001 -0.00028 0.00013 -0.00053 2.03580 A7 2.08811 0.00002 0.00000 0.00004 0.00003 2.08814 A8 2.10750 -0.00002 0.00001 0.00015 0.00019 2.10770 A9 2.08757 0.00001 -0.00001 -0.00020 -0.00023 2.08735 A10 2.10859 -0.00004 -0.00015 0.00006 0.00000 2.10859 A11 2.08831 0.00005 0.00041 -0.00001 0.00035 2.08867 A12 2.08627 -0.00002 -0.00026 -0.00006 -0.00036 2.08592 A13 2.09002 0.00000 -0.00001 -0.00005 -0.00007 2.08995 A14 2.09728 -0.00002 -0.00011 -0.00006 -0.00016 2.09712 A15 2.09587 0.00002 0.00012 0.00011 0.00023 2.09611 A16 2.09276 0.00001 0.00002 0.00003 0.00002 2.09278 A17 2.09595 -0.00002 -0.00014 -0.00010 -0.00022 2.09572 A18 2.09448 0.00001 0.00012 0.00007 0.00020 2.09468 A19 2.06297 0.00020 -0.00272 -0.00045 -0.00255 2.06042 A20 1.92165 -0.00005 -0.00478 -0.00008 -0.00493 1.91672 A21 1.68369 0.00023 0.00647 -0.00043 0.00626 1.68995 A22 1.88488 -0.00012 -0.00228 0.00015 -0.00200 1.88288 A23 2.01317 -0.00006 -0.00172 -0.00185 -0.00286 2.01032 A24 1.94967 -0.00007 -0.00121 0.00088 -0.00066 1.94901 A25 1.92757 -0.00003 -0.00078 0.00075 -0.00011 1.92745 A26 1.87546 0.00001 0.00171 0.00023 0.00170 1.87716 A27 1.90691 0.00005 0.00144 0.00002 0.00155 1.90847 A28 1.96811 -0.00007 0.00550 0.00065 0.00617 1.97428 A29 1.91548 0.00003 -0.00246 0.00031 -0.00217 1.91331 A30 1.94287 0.00001 -0.00134 -0.00049 -0.00181 1.94106 A31 1.87804 -0.00015 0.00144 -0.00069 0.00077 1.87881 A32 1.90161 0.00018 -0.00143 -0.00020 -0.00166 1.89995 A33 1.85308 0.00000 -0.00211 0.00040 -0.00171 1.85137 A34 3.96284 -0.00013 -0.00292 -0.00097 -0.00351 3.95933 A35 2.02672 0.00006 -0.00084 -0.00069 -0.00152 2.02520 D1 0.00466 0.00003 -0.00366 -0.00040 -0.00405 0.00061 D2 -3.10583 0.00007 -0.00538 -0.00054 -0.00593 -3.11176 D3 -3.11509 0.00001 -0.00381 -0.00092 -0.00472 -3.11982 D4 0.05760 0.00004 -0.00554 -0.00106 -0.00659 0.05101 D5 3.13305 0.00001 0.00136 0.00060 0.00198 3.13503 D6 -0.00546 -0.00003 0.00164 0.00082 0.00247 -0.00299 D7 -0.02947 0.00003 0.00158 0.00112 0.00267 -0.02680 D8 3.11520 -0.00001 0.00186 0.00134 0.00317 3.11836 D9 -0.49346 0.00030 0.02474 0.00562 0.03032 -0.46314 D10 1.59993 0.00008 0.02851 0.00538 0.03386 1.63379 D11 -2.63694 0.00011 0.02359 0.00576 0.02932 -2.60762 D12 2.66975 0.00027 0.02456 0.00510 0.02964 2.69940 D13 -1.52004 0.00006 0.02833 0.00486 0.03318 -1.48686 D14 0.52627 0.00008 0.02341 0.00524 0.02864 0.55492 D15 0.00107 -0.00002 0.00290 -0.00034 0.00255 0.00362 D16 -3.13734 0.00000 0.00220 0.00035 0.00254 -3.13480 D17 3.11375 -0.00005 0.00451 -0.00022 0.00430 3.11806 D18 -0.02466 -0.00003 0.00381 0.00047 0.00429 -0.02037 D19 -0.15650 0.00008 -0.01519 -0.00571 -0.02092 -0.17742 D20 -2.18322 0.00002 -0.01435 -0.00502 -0.01940 -2.20262 D21 1.97382 0.00002 -0.01481 -0.00618 -0.02086 1.95297 D22 3.01539 0.00011 -0.01688 -0.00584 -0.02276 2.99264 D23 0.98868 0.00005 -0.01604 -0.00516 -0.02124 0.96744 D24 -1.13747 0.00005 -0.01650 -0.00631 -0.02269 -1.16016 D25 0.00048 0.00001 0.00120 -0.00050 0.00069 0.00117 D26 3.13961 0.00002 0.00199 -0.00101 0.00098 3.14059 D27 -3.13803 -0.00003 0.00148 -0.00029 0.00118 -3.13685 D28 0.00110 -0.00001 0.00227 -0.00079 0.00148 0.00257 D29 -0.00608 0.00000 -0.00006 0.00066 0.00061 -0.00547 D30 3.13911 0.00002 -0.00095 0.00132 0.00037 3.13948 D31 3.13233 -0.00002 0.00065 -0.00003 0.00063 3.13296 D32 -0.00566 0.00000 -0.00025 0.00063 0.00038 -0.00528 D33 0.00529 0.00001 -0.00199 -0.00024 -0.00223 0.00305 D34 -3.13385 -0.00001 -0.00279 0.00027 -0.00252 -3.13637 D35 -3.13990 -0.00001 -0.00110 -0.00090 -0.00199 3.14129 D36 0.00415 -0.00002 -0.00189 -0.00039 -0.00228 0.00187 D37 0.89165 -0.00004 0.00399 -0.00363 0.00021 0.89187 D38 -1.06094 0.00000 0.00489 -0.00359 0.00100 -1.05994 D39 0.77035 0.00011 0.01199 0.00801 0.02026 0.79061 D40 -1.38768 0.00018 0.01290 0.00814 0.02106 -1.36662 D41 0.87273 -0.00006 -0.02094 -0.00373 -0.02472 0.84802 D42 -1.24210 0.00005 -0.02235 -0.00405 -0.02640 -1.26850 D43 3.03910 0.00004 -0.01990 -0.00405 -0.02396 3.01514 D44 -1.11015 -0.00006 -0.01779 -0.00352 -0.02136 -1.13151 D45 3.05821 0.00005 -0.01920 -0.00383 -0.02305 3.03516 D46 1.05622 0.00004 -0.01675 -0.00384 -0.02061 1.03561 Item Value Threshold Converged? Maximum Force 0.002120 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.068599 0.001800 NO RMS Displacement 0.017046 0.001200 NO Predicted change in Energy=-5.570325D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.227119 0.258790 0.423826 2 6 0 -4.205063 1.267110 0.397717 3 1 0 -1.113126 -0.162775 0.622214 4 6 0 -1.875078 0.614457 0.594959 5 6 0 -3.817305 2.611313 0.541915 6 6 0 -2.476516 2.953828 0.705726 7 6 0 -1.501494 1.949533 0.734086 8 1 0 -4.573997 3.395506 0.528503 9 1 0 -2.188222 3.997592 0.814380 10 1 0 -0.453149 2.211798 0.866728 11 8 0 -6.026096 -0.342039 -0.075643 12 16 0 -5.255424 -1.593776 0.762301 13 8 0 -5.358257 -1.362863 2.203855 14 6 0 -5.680196 1.001321 0.258054 15 1 0 -6.122512 1.574831 -0.584848 16 1 0 -6.212359 1.260718 1.199598 17 6 0 -3.558154 -1.183783 0.250496 18 1 0 -3.451702 -1.464887 -0.817830 19 1 0 -2.850238 -1.827532 0.809143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404908 0.000000 3 H 2.164727 3.413948 0.000000 4 C 1.408475 2.427693 1.088762 0.000000 5 C 2.428298 1.406425 3.874867 2.786125 0.000000 6 C 2.811780 2.434700 3.402796 2.417986 1.393508 7 C 2.435705 2.808582 2.150626 1.393324 2.416167 8 H 3.415264 2.164091 4.964653 3.875928 1.089827 9 H 3.900062 3.420057 4.301327 3.404674 2.156367 10 H 3.421303 3.897341 2.476682 2.155745 3.403331 11 O 2.905983 2.475801 4.965523 4.312255 3.739308 12 S 2.767776 3.069339 4.384749 4.041167 4.449666 13 O 3.215588 3.392455 4.686464 4.316350 4.575004 14 C 2.568349 1.505379 4.727141 3.839543 2.478510 15 H 3.336568 2.176404 5.437851 4.511647 2.767285 16 H 3.243045 2.161549 5.325588 4.426653 2.827179 17 C 1.490182 2.539102 2.675593 2.486980 3.815080 18 H 2.136167 3.083653 3.039434 2.967387 4.312537 19 H 2.154819 3.403179 2.413279 2.638204 4.550821 6 7 8 9 10 6 C 0.000000 7 C 1.400029 0.000000 8 H 2.150794 3.401967 0.000000 9 H 1.088284 2.161617 2.477127 0.000000 10 H 2.161144 1.088762 4.300808 2.490437 0.000000 11 O 4.906404 5.136048 4.054976 5.861213 6.202249 12 S 5.329750 5.162153 5.041026 6.377604 6.128225 13 O 5.402097 5.292146 5.105286 6.380772 6.214998 14 C 3.778394 4.311295 2.651215 4.634762 5.399792 15 H 4.106154 4.820145 2.636722 4.827654 5.886805 16 H 4.131230 4.783662 2.773431 4.881860 5.846696 17 C 4.300814 3.779072 4.698842 5.389000 4.642281 18 H 4.774647 4.227295 5.166777 5.839449 5.034587 19 H 4.797058 4.011355 5.507289 5.862624 4.697397 11 12 13 14 15 11 O 0.000000 12 S 1.692020 0.000000 13 O 2.585383 1.463549 0.000000 14 C 1.426750 2.677541 3.078824 0.000000 15 H 1.985693 3.550595 4.122014 1.111324 0.000000 16 H 2.056639 3.042218 2.936189 1.112201 1.814108 17 C 2.627858 1.819550 2.662339 3.045948 3.857937 18 H 2.905020 2.401424 3.574345 3.493694 4.053072 19 H 3.616021 2.416972 2.907112 4.039154 4.922099 16 17 18 19 16 H 0.000000 17 C 3.731110 0.000000 18 H 4.372662 1.109808 0.000000 19 H 4.581878 1.107991 1.772092 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.552643 -0.647460 -0.269329 2 6 0 0.656167 0.745177 -0.115668 3 1 0 1.632942 -2.523266 -0.250717 4 6 0 1.707689 -1.442849 -0.138847 5 6 0 1.909101 1.319384 0.164466 6 6 0 3.047226 0.524668 0.286800 7 6 0 2.944650 -0.863434 0.136028 8 1 0 1.991849 2.398723 0.290569 9 1 0 4.011781 0.980481 0.501810 10 1 0 3.830175 -1.489012 0.235536 11 8 0 -1.730310 1.105996 -0.667147 12 16 0 -2.193227 -0.392777 -0.032860 13 8 0 -2.160648 -0.344179 1.429519 14 6 0 -0.515188 1.687256 -0.196793 15 1 0 -0.339662 2.497516 -0.936867 16 1 0 -0.721872 2.136562 0.799398 17 6 0 -0.734524 -1.324770 -0.593514 18 1 0 -0.820590 -1.455396 -1.692241 19 1 0 -0.771910 -2.343560 -0.159562 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1270987 0.7428369 0.6210472 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 343.3190384906 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002595 0.001075 0.000006 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779826822214E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086990 0.000010063 -0.000092072 2 6 0.000044543 -0.000006982 -0.000033489 3 1 0.000017217 -0.000001321 -0.000049402 4 6 -0.000049290 -0.000040718 0.000025013 5 6 -0.000088145 -0.000065206 0.000027279 6 6 0.000072200 0.000017291 -0.000000859 7 6 0.000009837 0.000066322 -0.000003877 8 1 0.000006399 0.000005663 -0.000040105 9 1 -0.000007104 0.000006365 0.000014980 10 1 0.000015477 -0.000002080 0.000015856 11 8 0.000996663 -0.001128710 0.000547031 12 16 -0.001945265 0.001002882 -0.000368117 13 8 0.000099804 -0.000112907 -0.000063405 14 6 -0.000185404 0.000141681 0.000249425 15 1 -0.000003678 -0.000068302 -0.000007667 16 1 0.000063529 -0.000012453 -0.000048908 17 6 0.001206492 0.000119033 -0.000166552 18 1 -0.000112660 -0.000049190 -0.000023879 19 1 -0.000053623 0.000118571 0.000018750 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945265 RMS 0.000402387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001444746 RMS 0.000185731 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 DE= -2.16D-05 DEPred=-5.57D-06 R= 3.88D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 3.2364D+00 3.4238D-01 Trust test= 3.88D+00 RLast= 1.14D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00064 0.00322 0.01007 0.01772 0.01928 Eigenvalues --- 0.02018 0.02139 0.02153 0.02162 0.02206 Eigenvalues --- 0.02439 0.03828 0.05265 0.07169 0.07501 Eigenvalues --- 0.09136 0.09602 0.11655 0.12179 0.12710 Eigenvalues --- 0.15855 0.15996 0.16001 0.16011 0.16196 Eigenvalues --- 0.19983 0.21727 0.22002 0.22671 0.23374 Eigenvalues --- 0.24359 0.29436 0.33427 0.33651 0.33686 Eigenvalues --- 0.33731 0.33762 0.35626 0.36700 0.37080 Eigenvalues --- 0.37742 0.38819 0.39778 0.40592 0.42836 Eigenvalues --- 0.44709 0.45460 0.48510 0.49826 0.54458 Eigenvalues --- 0.72393 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.95517921D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74261 -0.42967 -0.81751 0.92181 -0.41723 Iteration 1 RMS(Cart)= 0.02233957 RMS(Int)= 0.00035039 Iteration 2 RMS(Cart)= 0.00037630 RMS(Int)= 0.00019033 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00019033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65489 -0.00008 0.00006 -0.00031 -0.00040 2.65450 R2 2.66163 0.00000 0.00033 -0.00014 0.00015 2.66178 R3 2.81604 -0.00005 0.00079 0.00008 0.00095 2.81699 R4 2.65776 -0.00004 -0.00012 0.00001 -0.00016 2.65760 R5 2.84475 -0.00002 0.00095 -0.00039 0.00043 2.84518 R6 2.05746 0.00001 -0.00004 0.00001 -0.00003 2.05743 R7 2.63300 0.00007 0.00018 0.00007 0.00030 2.63330 R8 2.63335 0.00007 0.00024 0.00002 0.00031 2.63366 R9 2.05947 0.00000 -0.00004 0.00003 -0.00001 2.05946 R10 2.64567 0.00000 -0.00001 -0.00021 -0.00013 2.64555 R11 2.05656 0.00001 0.00003 -0.00004 -0.00001 2.05655 R12 2.05746 0.00002 0.00002 -0.00002 0.00000 2.05746 R13 3.19746 -0.00144 -0.00080 -0.00111 -0.00185 3.19560 R14 2.69617 0.00006 0.00031 -0.00046 -0.00025 2.69592 R15 2.76571 -0.00009 0.00069 0.00002 0.00071 2.76642 R16 3.43845 0.00100 -0.00268 0.00117 -0.00140 3.43705 R17 2.10010 -0.00003 0.00006 -0.00017 -0.00011 2.09999 R18 2.10176 -0.00007 -0.00035 0.00002 -0.00034 2.10142 R19 2.09723 0.00002 0.00128 -0.00014 0.00114 2.09837 R20 2.09380 -0.00009 0.00081 -0.00011 0.00069 2.09449 A1 2.08199 0.00001 -0.00040 -0.00025 -0.00060 2.08139 A2 2.13885 -0.00008 0.00256 0.00059 0.00268 2.14153 A3 2.06216 0.00007 -0.00216 -0.00035 -0.00209 2.06007 A4 2.08534 0.00003 0.00031 0.00018 0.00063 2.08597 A5 2.16170 -0.00003 0.00016 -0.00031 -0.00084 2.16086 A6 2.03580 0.00000 -0.00045 0.00011 0.00020 2.03600 A7 2.08814 0.00001 0.00001 -0.00002 0.00004 2.08817 A8 2.10770 0.00000 0.00020 0.00021 0.00031 2.10800 A9 2.08735 0.00000 -0.00021 -0.00018 -0.00034 2.08700 A10 2.10859 0.00000 0.00001 0.00003 -0.00010 2.10849 A11 2.08867 0.00000 0.00018 0.00005 0.00029 2.08896 A12 2.08592 0.00000 -0.00018 -0.00007 -0.00019 2.08573 A13 2.08995 -0.00002 -0.00009 -0.00015 -0.00023 2.08972 A14 2.09712 0.00000 -0.00010 0.00003 -0.00007 2.09705 A15 2.09611 0.00002 0.00019 0.00012 0.00030 2.09641 A16 2.09278 -0.00002 -0.00002 -0.00001 0.00000 2.09278 A17 2.09572 0.00000 -0.00014 -0.00003 -0.00019 2.09554 A18 2.09468 0.00001 0.00015 0.00005 0.00019 2.09487 A19 2.06042 0.00021 -0.00460 -0.00150 -0.00682 2.05361 A20 1.91672 0.00011 -0.00478 0.00023 -0.00442 1.91230 A21 1.68995 -0.00006 0.00449 -0.00067 0.00332 1.69327 A22 1.88288 -0.00003 -0.00112 -0.00022 -0.00144 1.88145 A23 2.01032 0.00002 -0.00322 -0.00163 -0.00561 2.00471 A24 1.94901 0.00001 0.00003 0.00111 0.00150 1.95052 A25 1.92745 0.00005 -0.00032 -0.00011 -0.00034 1.92711 A26 1.87716 -0.00005 0.00238 0.00172 0.00431 1.88147 A27 1.90847 -0.00003 0.00130 -0.00007 0.00112 1.90959 A28 1.97428 -0.00010 0.00632 0.00077 0.00669 1.98097 A29 1.91331 0.00008 -0.00203 -0.00007 -0.00199 1.91132 A30 1.94106 0.00000 -0.00212 -0.00026 -0.00227 1.93879 A31 1.87881 -0.00013 -0.00013 -0.00095 -0.00101 1.87780 A32 1.89995 0.00012 -0.00147 0.00013 -0.00115 1.89880 A33 1.85137 0.00004 -0.00097 0.00033 -0.00069 1.85067 A34 3.95933 0.00003 -0.00319 -0.00051 -0.00411 3.95522 A35 2.02520 0.00000 -0.00200 -0.00160 -0.00356 2.02164 D1 0.00061 0.00004 -0.00277 -0.00035 -0.00310 -0.00249 D2 -3.11176 0.00005 -0.00320 0.00046 -0.00270 -3.11445 D3 -3.11982 0.00005 -0.00265 -0.00008 -0.00271 -3.12253 D4 0.05101 0.00006 -0.00308 0.00073 -0.00231 0.04869 D5 3.13503 0.00002 0.00173 0.00115 0.00286 3.13789 D6 -0.00299 -0.00001 0.00249 0.00001 0.00248 -0.00051 D7 -0.02680 0.00000 0.00166 0.00090 0.00256 -0.02425 D8 3.11836 -0.00003 0.00242 -0.00023 0.00217 3.12054 D9 -0.46314 0.00013 0.02946 0.00558 0.03515 -0.42799 D10 1.63379 -0.00004 0.03204 0.00484 0.03688 1.67067 D11 -2.60762 0.00005 0.02832 0.00504 0.03345 -2.57416 D12 2.69940 0.00015 0.02956 0.00585 0.03551 2.73491 D13 -1.48686 -0.00003 0.03215 0.00511 0.03724 -1.44962 D14 0.55492 0.00006 0.02843 0.00531 0.03382 0.58873 D15 0.00362 -0.00004 0.00092 0.00048 0.00139 0.00501 D16 -3.13480 -0.00003 0.00140 -0.00075 0.00066 -3.13414 D17 3.11806 -0.00004 0.00133 -0.00028 0.00100 3.11905 D18 -0.02037 -0.00004 0.00181 -0.00151 0.00027 -0.02010 D19 -0.17742 0.00006 -0.02897 -0.00896 -0.03784 -0.21526 D20 -2.20262 0.00006 -0.02697 -0.00736 -0.03428 -2.23690 D21 1.95297 0.00005 -0.02843 -0.00796 -0.03651 1.91646 D22 2.99264 0.00007 -0.02940 -0.00817 -0.03746 2.95518 D23 0.96744 0.00007 -0.02740 -0.00657 -0.03390 0.93354 D24 -1.16016 0.00006 -0.02886 -0.00717 -0.03612 -1.19628 D25 0.00117 -0.00001 -0.00030 0.00020 -0.00010 0.00107 D26 3.14059 0.00000 -0.00044 0.00066 0.00023 3.14082 D27 -3.13685 -0.00004 0.00046 -0.00093 -0.00048 -3.13733 D28 0.00257 -0.00003 0.00032 -0.00047 -0.00015 0.00242 D29 -0.00547 0.00001 0.00127 -0.00026 0.00101 -0.00446 D30 3.13948 0.00002 0.00133 -0.00088 0.00045 3.13993 D31 3.13296 0.00000 0.00079 0.00096 0.00173 3.13469 D32 -0.00528 0.00001 0.00085 0.00034 0.00118 -0.00410 D33 0.00305 0.00001 -0.00158 -0.00008 -0.00165 0.00140 D34 -3.13637 0.00000 -0.00145 -0.00054 -0.00198 -3.13835 D35 3.14129 0.00001 -0.00163 0.00054 -0.00110 3.14020 D36 0.00187 -0.00001 -0.00150 0.00008 -0.00143 0.00044 D37 0.89187 -0.00011 -0.00518 -0.00489 -0.00994 0.88192 D38 -1.05994 -0.00007 -0.00460 -0.00441 -0.00860 -1.06854 D39 0.79061 0.00024 0.02932 0.01077 0.03984 0.83045 D40 -1.36662 0.00019 0.03011 0.01070 0.04084 -1.32578 D41 0.84802 -0.00002 -0.02352 -0.00384 -0.02744 0.82058 D42 -1.26850 0.00003 -0.02488 -0.00359 -0.02846 -1.29696 D43 3.01514 0.00000 -0.02293 -0.00355 -0.02654 2.98860 D44 -1.13151 -0.00011 -0.01984 -0.00376 -0.02359 -1.15510 D45 3.03516 -0.00005 -0.02121 -0.00351 -0.02461 3.01055 D46 1.03561 -0.00009 -0.01925 -0.00346 -0.02269 1.01292 Item Value Threshold Converged? Maximum Force 0.001445 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.080191 0.001800 NO RMS Displacement 0.022325 0.001200 NO Predicted change in Energy=-8.025811D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.226579 0.260236 0.428582 2 6 0 -4.204002 1.268781 0.402906 3 1 0 -1.111037 -0.159883 0.613990 4 6 0 -1.873498 0.616928 0.589723 5 6 0 -3.815947 2.613429 0.541208 6 6 0 -2.474258 2.956708 0.697244 7 6 0 -1.499056 1.952593 0.722333 8 1 0 -4.572639 3.397628 0.528689 9 1 0 -2.185745 4.000822 0.801815 10 1 0 -0.449804 2.215134 0.847019 11 8 0 -6.016648 -0.332665 -0.104887 12 16 0 -5.264877 -1.596323 0.730354 13 8 0 -5.400514 -1.380297 2.171885 14 6 0 -5.679810 1.001936 0.270111 15 1 0 -6.134009 1.598161 -0.550336 16 1 0 -6.202512 1.228936 1.225019 17 6 0 -3.555569 -1.184447 0.264861 18 1 0 -3.416829 -1.478385 -0.796913 19 1 0 -2.862675 -1.820149 0.851578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404698 0.000000 3 H 2.164808 3.413513 0.000000 4 C 1.408554 2.427151 1.088747 0.000000 5 C 2.428488 1.406340 3.874674 2.785944 0.000000 6 C 2.812317 2.434697 3.402711 2.418067 1.393671 7 C 2.436124 2.808268 2.150547 1.393483 2.416091 8 H 3.415425 2.164187 4.964459 3.875743 1.089820 9 H 3.900593 3.420021 4.301366 3.404882 2.156464 10 H 3.421578 3.897027 2.476336 2.155776 3.403392 11 O 2.901827 2.471471 4.961013 4.306960 3.733630 12 S 2.773542 3.072702 4.396735 4.052124 4.456140 13 O 3.233643 3.402725 4.723987 4.351091 4.595629 14 C 2.567796 1.505606 4.726708 3.839062 2.478787 15 H 3.346860 2.177634 5.447625 4.518242 2.756020 16 H 3.229376 2.161365 5.312748 4.417977 2.842553 17 C 1.490687 2.541230 2.673454 2.485930 3.816808 18 H 2.135611 3.099375 3.007619 2.948722 4.323517 19 H 2.153916 3.397345 2.425112 2.643177 4.545511 6 7 8 9 10 6 C 0.000000 7 C 1.399963 0.000000 8 H 2.150819 3.401843 0.000000 9 H 1.088278 2.161736 2.477035 0.000000 10 H 2.161198 1.088762 4.300859 2.490826 0.000000 11 O 4.900196 5.129847 4.049898 5.854660 6.195737 12 S 5.340294 5.174580 5.045732 6.388599 6.142128 13 O 5.435730 5.332048 5.119965 6.416251 6.260346 14 C 3.778775 4.311260 2.651798 4.635140 5.399781 15 H 4.098278 4.819554 2.615388 4.815588 5.885868 16 H 4.142900 4.785277 2.800819 4.898660 5.848856 17 C 4.301785 3.778829 4.701006 5.389968 4.641318 18 H 4.773991 4.213973 5.183495 5.838939 5.014761 19 H 4.795107 4.013695 5.500313 5.860411 4.701647 11 12 13 14 15 11 O 0.000000 12 S 1.691041 0.000000 13 O 2.580861 1.463924 0.000000 14 C 1.426620 2.671132 3.061010 0.000000 15 H 1.985016 3.549688 4.101184 1.111267 0.000000 16 H 2.059562 3.017605 2.889265 1.112023 1.814636 17 C 2.630429 1.818807 2.660624 3.048393 3.880182 18 H 2.924146 2.400362 3.571889 3.523012 4.112056 19 H 3.615934 2.415650 2.894358 4.029705 4.934758 16 17 18 19 16 H 0.000000 17 C 3.708454 0.000000 18 H 4.379249 1.110411 0.000000 19 H 4.537718 1.108357 1.772403 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556446 -0.651563 -0.252811 2 6 0 0.658344 0.741803 -0.106777 3 1 0 1.642893 -2.523953 -0.239334 4 6 0 1.715185 -1.443049 -0.130752 5 6 0 1.911764 1.320587 0.161065 6 6 0 3.053169 0.529368 0.277193 7 6 0 2.953120 -0.859364 0.131210 8 1 0 1.992851 2.400658 0.281807 9 1 0 4.018051 0.988658 0.483117 10 1 0 3.841210 -1.482333 0.223991 11 8 0 -1.717278 1.098170 -0.687800 12 16 0 -2.197170 -0.391312 -0.046890 13 8 0 -2.193804 -0.319856 1.415285 14 6 0 -0.516476 1.680301 -0.183379 15 1 0 -0.336376 2.507829 -0.902876 16 1 0 -0.739844 2.104870 0.819838 17 6 0 -0.730990 -1.337037 -0.560680 18 1 0 -0.808048 -1.507198 -1.655267 19 1 0 -0.770722 -2.340321 -0.091321 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1406036 0.7399090 0.6184330 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 343.2619652973 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003252 0.001337 0.000064 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779940112434E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112138 -0.000210770 -0.000018439 2 6 -0.000165210 0.000210214 -0.000035262 3 1 0.000013570 -0.000010690 -0.000018471 4 6 0.000018844 0.000076765 0.000034006 5 6 0.000120121 -0.000014847 0.000000381 6 6 -0.000049625 -0.000015880 -0.000007689 7 6 -0.000029004 -0.000068465 -0.000024977 8 1 -0.000005511 -0.000015907 -0.000031160 9 1 0.000004547 -0.000005925 0.000005671 10 1 0.000005685 0.000003626 0.000034782 11 8 0.000578813 -0.000837077 0.000367939 12 16 -0.001757651 0.000468687 -0.000117515 13 8 0.000089341 -0.000159278 0.000065171 14 6 0.000059490 0.000275177 0.000047708 15 1 -0.000000575 -0.000018248 0.000068761 16 1 -0.000061969 -0.000016760 -0.000034191 17 6 0.001525977 0.000191023 -0.000553413 18 1 -0.000147685 -0.000017936 0.000173220 19 1 -0.000087019 0.000166290 0.000043478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001757651 RMS 0.000363904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001181123 RMS 0.000159183 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 DE= -1.13D-05 DEPred=-8.03D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 3.2364D+00 4.5488D-01 Trust test= 1.41D+00 RLast= 1.52D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00049 0.00316 0.01081 0.01771 0.01903 Eigenvalues --- 0.02017 0.02130 0.02153 0.02167 0.02203 Eigenvalues --- 0.02441 0.03832 0.05143 0.07155 0.07756 Eigenvalues --- 0.09416 0.09664 0.11671 0.12315 0.12741 Eigenvalues --- 0.15731 0.15998 0.16001 0.16011 0.16182 Eigenvalues --- 0.19573 0.21998 0.22049 0.22742 0.23396 Eigenvalues --- 0.24368 0.28151 0.33339 0.33650 0.33686 Eigenvalues --- 0.33712 0.33751 0.35492 0.36646 0.37159 Eigenvalues --- 0.37875 0.38777 0.39611 0.40554 0.43007 Eigenvalues --- 0.44377 0.45759 0.48498 0.48969 0.53777 Eigenvalues --- 0.65924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.76646794D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22269 0.34481 -0.98890 0.53266 -0.11126 Iteration 1 RMS(Cart)= 0.00650594 RMS(Int)= 0.00005857 Iteration 2 RMS(Cart)= 0.00003121 RMS(Int)= 0.00005261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65450 0.00012 -0.00014 0.00045 0.00035 2.65484 R2 2.66178 0.00001 -0.00039 0.00058 0.00020 2.66198 R3 2.81699 -0.00014 -0.00001 -0.00004 -0.00008 2.81691 R4 2.65760 -0.00003 -0.00036 0.00028 -0.00007 2.65753 R5 2.84518 -0.00004 0.00034 -0.00022 0.00016 2.84535 R6 2.05743 0.00002 -0.00010 0.00015 0.00005 2.05748 R7 2.63330 -0.00008 -0.00009 0.00018 0.00007 2.63337 R8 2.63366 -0.00005 -0.00001 0.00016 0.00014 2.63380 R9 2.05946 -0.00001 -0.00009 0.00007 -0.00003 2.05944 R10 2.64555 -0.00001 -0.00052 0.00047 -0.00008 2.64547 R11 2.05655 0.00000 -0.00006 0.00005 0.00000 2.05654 R12 2.05746 0.00001 -0.00004 0.00009 0.00005 2.05751 R13 3.19560 -0.00080 -0.00332 -0.00065 -0.00397 3.19163 R14 2.69592 0.00026 0.00084 0.00000 0.00087 2.69679 R15 2.76642 0.00003 0.00028 -0.00028 0.00000 2.76642 R16 3.43705 0.00118 0.00063 0.00145 0.00203 3.43908 R17 2.09999 -0.00006 -0.00004 -0.00009 -0.00013 2.09986 R18 2.10142 0.00000 -0.00041 0.00012 -0.00029 2.10113 R19 2.09837 -0.00018 0.00059 -0.00054 0.00004 2.09842 R20 2.09449 -0.00013 -0.00003 0.00000 -0.00003 2.09446 A1 2.08139 -0.00001 -0.00016 -0.00018 -0.00035 2.08104 A2 2.14153 0.00006 0.00054 0.00094 0.00161 2.14314 A3 2.06007 -0.00005 -0.00036 -0.00075 -0.00123 2.05884 A4 2.08597 -0.00004 0.00013 0.00001 0.00009 2.08606 A5 2.16086 -0.00006 0.00004 -0.00021 0.00002 2.16088 A6 2.03600 0.00010 -0.00012 0.00020 -0.00008 2.03592 A7 2.08817 0.00000 -0.00002 0.00001 -0.00003 2.08814 A8 2.10800 0.00001 0.00009 0.00012 0.00024 2.10824 A9 2.08700 0.00000 -0.00006 -0.00013 -0.00021 2.08680 A10 2.10849 0.00002 -0.00005 0.00013 0.00012 2.10861 A11 2.08896 -0.00003 0.00022 -0.00019 0.00001 2.08897 A12 2.08573 0.00001 -0.00017 0.00006 -0.00013 2.08560 A13 2.08972 0.00002 -0.00004 -0.00003 -0.00008 2.08964 A14 2.09705 0.00000 -0.00006 0.00000 -0.00006 2.09699 A15 2.09641 -0.00001 0.00011 0.00004 0.00015 2.09655 A16 2.09278 0.00001 0.00004 -0.00004 -0.00001 2.09277 A17 2.09554 0.00000 -0.00010 -0.00002 -0.00011 2.09543 A18 2.09487 -0.00001 0.00005 0.00006 0.00012 2.09498 A19 2.05361 0.00023 0.00133 0.00085 0.00238 2.05599 A20 1.91230 0.00015 -0.00015 0.00083 0.00066 1.91296 A21 1.69327 -0.00017 0.00149 0.00089 0.00249 1.69575 A22 1.88145 -0.00001 -0.00045 -0.00082 -0.00126 1.88019 A23 2.00471 0.00001 -0.00101 -0.00043 -0.00122 2.00349 A24 1.95052 0.00000 -0.00046 0.00051 -0.00006 1.95046 A25 1.92711 0.00012 0.00059 0.00018 0.00075 1.92786 A26 1.88147 -0.00012 -0.00012 0.00028 0.00010 1.88157 A27 1.90959 -0.00008 0.00106 -0.00061 0.00048 1.91006 A28 1.98097 -0.00010 0.00125 0.00089 0.00225 1.98322 A29 1.91132 0.00008 -0.00019 0.00063 0.00043 1.91176 A30 1.93879 0.00000 -0.00051 -0.00076 -0.00129 1.93750 A31 1.87780 -0.00009 -0.00101 -0.00044 -0.00147 1.87633 A32 1.89880 0.00006 0.00008 -0.00079 -0.00075 1.89805 A33 1.85067 0.00005 0.00027 0.00045 0.00073 1.85140 A34 3.95522 0.00000 -0.00147 0.00008 -0.00128 3.95395 A35 2.02164 0.00007 -0.00102 0.00009 -0.00093 2.02071 D1 -0.00249 0.00005 -0.00167 0.00029 -0.00138 -0.00387 D2 -3.11445 0.00004 -0.00316 0.00045 -0.00271 -3.11717 D3 -3.12253 0.00007 -0.00306 -0.00001 -0.00306 -3.12559 D4 0.04869 0.00007 -0.00455 0.00016 -0.00440 0.04430 D5 3.13789 0.00000 0.00215 -0.00057 0.00158 3.13948 D6 -0.00051 -0.00001 0.00148 0.00032 0.00180 0.00129 D7 -0.02425 -0.00003 0.00349 -0.00027 0.00322 -0.02103 D8 3.12054 -0.00004 0.00283 0.00062 0.00344 3.12397 D9 -0.42799 0.00003 0.00848 0.00494 0.01340 -0.41459 D10 1.67067 -0.00009 0.00790 0.00542 0.01332 1.68399 D11 -2.57416 0.00002 0.00783 0.00590 0.01372 -2.56045 D12 2.73491 0.00005 0.00710 0.00464 0.01173 2.74663 D13 -1.44962 -0.00006 0.00652 0.00512 0.01165 -1.43797 D14 0.58873 0.00005 0.00645 0.00561 0.01204 0.60078 D15 0.00501 -0.00005 0.00057 -0.00068 -0.00011 0.00490 D16 -3.13414 -0.00003 -0.00019 0.00013 -0.00006 -3.13420 D17 3.11905 -0.00004 0.00197 -0.00084 0.00113 3.12019 D18 -0.02010 -0.00003 0.00120 -0.00003 0.00118 -0.01892 D19 -0.21526 0.00010 0.00020 -0.00393 -0.00374 -0.21901 D20 -2.23690 0.00003 0.00122 -0.00402 -0.00282 -2.23972 D21 1.91646 0.00005 -0.00023 -0.00372 -0.00392 1.91254 D22 2.95518 0.00010 -0.00126 -0.00377 -0.00504 2.95013 D23 0.93354 0.00003 -0.00024 -0.00386 -0.00412 0.92942 D24 -1.19628 0.00004 -0.00169 -0.00356 -0.00522 -1.20150 D25 0.00107 -0.00002 -0.00018 -0.00053 -0.00071 0.00036 D26 3.14082 -0.00001 -0.00018 -0.00084 -0.00102 3.13981 D27 -3.13733 -0.00003 -0.00084 0.00035 -0.00050 -3.13783 D28 0.00242 -0.00003 -0.00084 0.00004 -0.00080 0.00162 D29 -0.00446 0.00001 0.00074 0.00046 0.00121 -0.00326 D30 3.13993 0.00002 0.00078 0.00057 0.00135 3.14128 D31 3.13469 -0.00001 0.00150 -0.00035 0.00116 3.13585 D32 -0.00410 0.00000 0.00154 -0.00024 0.00130 -0.00280 D33 0.00140 0.00002 -0.00094 0.00014 -0.00079 0.00061 D34 -3.13835 0.00001 -0.00094 0.00045 -0.00049 -3.13884 D35 3.14020 0.00001 -0.00098 0.00004 -0.00094 3.13926 D36 0.00044 0.00000 -0.00098 0.00035 -0.00063 -0.00019 D37 0.88192 -0.00007 0.00270 0.00142 0.00409 0.88602 D38 -1.06854 -0.00003 0.00262 0.00171 0.00421 -1.06432 D39 0.83045 0.00017 0.00059 0.00282 0.00349 0.83394 D40 -1.32578 0.00009 0.00062 0.00266 0.00328 -1.32250 D41 0.82058 -0.00002 -0.00690 -0.00564 -0.01253 0.80805 D42 -1.29696 -0.00001 -0.00679 -0.00669 -0.01347 -1.31043 D43 2.98860 -0.00005 -0.00662 -0.00659 -0.01319 2.97541 D44 -1.15510 -0.00012 -0.00721 -0.00667 -0.01390 -1.16900 D45 3.01055 -0.00010 -0.00710 -0.00773 -0.01484 2.99570 D46 1.01292 -0.00015 -0.00693 -0.00763 -0.01456 0.99836 Item Value Threshold Converged? Maximum Force 0.001181 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.028926 0.001800 NO RMS Displacement 0.006507 0.001200 NO Predicted change in Energy=-3.986727D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.226638 0.261010 0.428686 2 6 0 -4.203946 1.269963 0.404538 3 1 0 -1.110355 -0.158734 0.607511 4 6 0 -1.873051 0.617958 0.585893 5 6 0 -3.815416 2.614516 0.542055 6 6 0 -2.473385 2.957720 0.695978 7 6 0 -1.498201 1.953577 0.718235 8 1 0 -4.571952 3.398864 0.530653 9 1 0 -2.184807 4.001748 0.801208 10 1 0 -0.448610 2.215873 0.840790 11 8 0 -6.015716 -0.330132 -0.108163 12 16 0 -5.268356 -1.597686 0.720854 13 8 0 -5.411272 -1.392995 2.163338 14 6 0 -5.680008 1.003627 0.272554 15 1 0 -6.135090 1.602802 -0.545160 16 1 0 -6.202043 1.225873 1.228767 17 6 0 -3.554404 -1.184432 0.269670 18 1 0 -3.406106 -1.484515 -0.789113 19 1 0 -2.866652 -1.815896 0.866885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404883 0.000000 3 H 2.164906 3.413602 0.000000 4 C 1.408661 2.427153 1.088771 0.000000 5 C 2.428683 1.406304 3.874604 2.785848 0.000000 6 C 2.812664 2.434811 3.402641 2.418058 1.393747 7 C 2.436414 2.808342 2.150474 1.393522 2.416064 8 H 3.415610 2.164152 4.964380 3.875637 1.089807 9 H 3.900936 3.420076 4.301346 3.404935 2.156492 10 H 3.421806 3.897128 2.476102 2.155768 3.403460 11 O 2.901139 2.470967 4.960256 4.306073 3.732969 12 S 2.776459 3.075132 4.401409 4.056525 4.459333 13 O 3.243050 3.412090 4.737287 4.364777 4.608195 14 C 2.568049 1.505694 4.727050 3.839250 2.478769 15 H 3.347816 2.177620 5.447901 4.518205 2.754358 16 H 3.228641 2.161872 5.313039 4.418486 2.845328 17 C 1.490644 2.542468 2.671998 2.485067 3.817634 18 H 2.135907 3.106203 2.996453 2.943008 4.329157 19 H 2.152940 3.394796 2.428588 2.643832 4.542490 6 7 8 9 10 6 C 0.000000 7 C 1.399922 0.000000 8 H 2.150797 3.401762 0.000000 9 H 1.088276 2.161786 2.476919 0.000000 10 H 2.161254 1.088789 4.300884 2.491043 0.000000 11 O 4.899462 5.128957 4.049438 5.853888 6.194782 12 S 5.344550 5.179338 5.048432 6.392839 6.147159 13 O 5.450968 5.347895 5.131475 6.431852 6.277027 14 C 3.778915 4.311443 2.651709 4.635151 5.399996 15 H 4.096866 4.818708 2.612778 4.813770 5.884961 16 H 4.145606 4.787099 2.804719 4.901680 5.850864 17 C 4.302065 3.778396 4.702140 5.390249 4.640497 18 H 4.775868 4.211018 5.191182 5.841213 5.009615 19 H 4.792836 4.012939 5.496801 5.857833 4.701358 11 12 13 14 15 11 O 0.000000 12 S 1.688938 0.000000 13 O 2.579680 1.463927 0.000000 14 C 1.427080 2.671565 3.064487 0.000000 15 H 1.985309 3.549246 4.103008 1.111200 0.000000 16 H 2.059915 3.016991 2.890885 1.111871 1.814765 17 C 2.632611 1.819884 2.660344 3.050541 3.884915 18 H 2.933659 2.400163 3.570158 3.533923 4.127759 19 H 3.615912 2.416014 2.886992 4.027147 4.935996 16 17 18 19 16 H 0.000000 17 C 3.706673 0.000000 18 H 4.385807 1.110434 0.000000 19 H 4.528593 1.108339 1.772894 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557991 -0.652173 -0.249336 2 6 0 0.660224 0.741426 -0.103980 3 1 0 1.645576 -2.524041 -0.239930 4 6 0 1.717517 -1.443180 -0.130449 5 6 0 1.914027 1.320342 0.161583 6 6 0 3.055775 0.529282 0.276325 7 6 0 2.955798 -0.859352 0.129755 8 1 0 1.995298 2.400455 0.281709 9 1 0 4.020682 0.988741 0.481741 10 1 0 3.844090 -1.482313 0.220961 11 8 0 -1.713850 1.097627 -0.689278 12 16 0 -2.198966 -0.389409 -0.052180 13 8 0 -2.208287 -0.317807 1.409965 14 6 0 -0.514485 1.680199 -0.180660 15 1 0 -0.333243 2.508877 -0.898441 16 1 0 -0.740580 2.102561 0.822709 17 6 0 -0.729529 -1.340127 -0.551047 18 1 0 -0.805420 -1.523514 -1.643601 19 1 0 -0.769775 -2.337294 -0.068912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1440457 0.7384991 0.6171091 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 343.1890583895 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000436 0.000524 0.000177 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780013886135E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210156 -0.000074591 0.000090908 2 6 -0.000136890 0.000038644 -0.000098059 3 1 0.000000867 -0.000011538 -0.000002224 4 6 -0.000010003 0.000123046 0.000049589 5 6 0.000184212 -0.000010962 0.000013360 6 6 -0.000112144 -0.000035877 0.000000124 7 6 -0.000037732 -0.000106426 -0.000029290 8 1 -0.000015507 -0.000012621 -0.000022650 9 1 0.000011859 -0.000009041 -0.000018491 10 1 -0.000006573 0.000009869 0.000018838 11 8 0.000329621 -0.000238653 0.000053955 12 16 -0.001201997 0.000237864 0.000098875 13 8 0.000098886 -0.000139110 0.000116840 14 6 0.000237447 -0.000018417 0.000049888 15 1 -0.000025793 -0.000031202 0.000072128 16 1 -0.000063594 -0.000011284 -0.000017304 17 6 0.001147142 0.000171767 -0.000645135 18 1 -0.000098722 0.000013685 0.000227507 19 1 -0.000090921 0.000104846 0.000041141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001201997 RMS 0.000258423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000854533 RMS 0.000111817 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 DE= -7.38D-06 DEPred=-3.99D-06 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 4.90D-02 DXNew= 3.2364D+00 1.4695D-01 Trust test= 1.85D+00 RLast= 4.90D-02 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00048 0.00354 0.01080 0.01769 0.01844 Eigenvalues --- 0.02016 0.02116 0.02153 0.02165 0.02203 Eigenvalues --- 0.02443 0.03841 0.04995 0.06944 0.07767 Eigenvalues --- 0.09033 0.09733 0.11695 0.12074 0.12933 Eigenvalues --- 0.14589 0.16000 0.16003 0.16012 0.16090 Eigenvalues --- 0.18638 0.21654 0.22002 0.22739 0.23411 Eigenvalues --- 0.24393 0.26898 0.33003 0.33621 0.33665 Eigenvalues --- 0.33687 0.33752 0.34259 0.36619 0.37180 Eigenvalues --- 0.37842 0.37903 0.39287 0.40491 0.42212 Eigenvalues --- 0.43099 0.45607 0.47463 0.48543 0.53270 Eigenvalues --- 0.56523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.43123866D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.99490 -0.55007 -1.03648 0.63566 -0.04401 Iteration 1 RMS(Cart)= 0.00979453 RMS(Int)= 0.00005646 Iteration 2 RMS(Cart)= 0.00006999 RMS(Int)= 0.00001260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65484 -0.00008 0.00021 -0.00046 -0.00024 2.65461 R2 2.66198 -0.00003 0.00037 -0.00033 0.00005 2.66203 R3 2.81691 -0.00015 0.00008 -0.00018 -0.00007 2.81684 R4 2.65753 -0.00003 0.00002 -0.00025 -0.00023 2.65730 R5 2.84535 -0.00017 -0.00025 -0.00019 -0.00045 2.84490 R6 2.05748 0.00001 0.00012 -0.00008 0.00004 2.05752 R7 2.63337 -0.00013 0.00020 -0.00049 -0.00029 2.63308 R8 2.63380 -0.00013 0.00021 -0.00048 -0.00027 2.63353 R9 2.05944 0.00000 0.00002 -0.00004 -0.00002 2.05941 R10 2.64547 -0.00004 0.00018 -0.00044 -0.00027 2.64520 R11 2.05654 -0.00001 0.00002 -0.00009 -0.00007 2.05647 R12 2.05751 0.00000 0.00010 -0.00012 -0.00002 2.05749 R13 3.19163 -0.00036 -0.00239 -0.00039 -0.00279 3.18884 R14 2.69679 -0.00003 0.00017 0.00007 0.00021 2.69700 R15 2.76642 0.00009 -0.00028 0.00049 0.00021 2.76663 R16 3.43908 0.00085 0.00279 0.00069 0.00349 3.44258 R17 2.09986 -0.00006 -0.00029 0.00004 -0.00025 2.09962 R18 2.10113 0.00001 -0.00021 0.00018 -0.00003 2.10110 R19 2.09842 -0.00023 -0.00025 -0.00043 -0.00068 2.09774 R20 2.09446 -0.00009 -0.00014 0.00002 -0.00012 2.09434 A1 2.08104 -0.00001 -0.00046 -0.00008 -0.00055 2.08049 A2 2.14314 0.00006 0.00158 0.00059 0.00221 2.14535 A3 2.05884 -0.00005 -0.00111 -0.00052 -0.00166 2.05719 A4 2.08606 -0.00002 0.00028 -0.00006 0.00022 2.08628 A5 2.16088 -0.00002 -0.00059 -0.00019 -0.00077 2.16011 A6 2.03592 0.00004 0.00030 0.00024 0.00054 2.03645 A7 2.08814 -0.00002 -0.00003 -0.00014 -0.00017 2.08797 A8 2.10824 0.00002 0.00027 0.00012 0.00040 2.10864 A9 2.08680 0.00000 -0.00025 0.00002 -0.00023 2.08657 A10 2.10861 0.00003 0.00008 0.00009 0.00017 2.10878 A11 2.08897 -0.00004 -0.00007 -0.00014 -0.00021 2.08876 A12 2.08560 0.00001 -0.00001 0.00005 0.00004 2.08564 A13 2.08964 0.00000 -0.00015 -0.00005 -0.00020 2.08945 A14 2.09699 0.00002 0.00000 0.00012 0.00012 2.09711 A15 2.09655 -0.00001 0.00015 -0.00008 0.00007 2.09663 A16 2.09277 -0.00001 -0.00003 -0.00002 -0.00004 2.09272 A17 2.09543 0.00002 -0.00006 0.00010 0.00004 2.09547 A18 2.09498 -0.00001 0.00009 -0.00008 0.00001 2.09499 A19 2.05599 0.00007 0.00027 -0.00045 -0.00020 2.05580 A20 1.91296 0.00018 0.00115 0.00044 0.00159 1.91455 A21 1.69575 -0.00016 0.00056 0.00046 0.00105 1.69680 A22 1.88019 -0.00003 -0.00081 -0.00060 -0.00143 1.87875 A23 2.00349 0.00008 -0.00226 -0.00035 -0.00263 2.00086 A24 1.95046 0.00000 0.00108 0.00015 0.00124 1.95170 A25 1.92786 0.00009 0.00057 0.00025 0.00083 1.92870 A26 1.88157 -0.00010 0.00129 0.00005 0.00134 1.88292 A27 1.91006 -0.00006 0.00004 -0.00048 -0.00045 1.90962 A28 1.98322 -0.00012 0.00204 0.00023 0.00234 1.98555 A29 1.91176 0.00007 0.00065 0.00021 0.00087 1.91263 A30 1.93750 0.00003 -0.00137 -0.00016 -0.00156 1.93594 A31 1.87633 -0.00001 -0.00222 0.00041 -0.00184 1.87449 A32 1.89805 0.00000 -0.00045 -0.00078 -0.00125 1.89680 A33 1.85140 0.00003 0.00126 0.00010 0.00137 1.85277 A34 3.95395 0.00007 -0.00118 -0.00019 -0.00139 3.95256 A35 2.02071 0.00002 -0.00169 0.00032 -0.00137 2.01934 D1 -0.00387 0.00003 -0.00048 0.00089 0.00041 -0.00346 D2 -3.11717 0.00003 -0.00042 0.00145 0.00103 -3.11614 D3 -3.12559 0.00006 -0.00142 0.00153 0.00011 -3.12548 D4 0.04430 0.00006 -0.00136 0.00209 0.00073 0.04503 D5 3.13948 0.00000 0.00162 -0.00072 0.00091 3.14038 D6 0.00129 -0.00002 0.00147 -0.00112 0.00035 0.00164 D7 -0.02103 -0.00003 0.00255 -0.00131 0.00123 -0.01979 D8 3.12397 -0.00004 0.00239 -0.00171 0.00067 3.12465 D9 -0.41459 -0.00004 0.01309 0.00187 0.01496 -0.39963 D10 1.68399 -0.00008 0.01208 0.00270 0.01479 1.69878 D11 -2.56045 0.00002 0.01322 0.00285 0.01607 -2.54438 D12 2.74663 -0.00001 0.01215 0.00250 0.01465 2.76128 D13 -1.43797 -0.00005 0.01114 0.00332 0.01448 -1.42349 D14 0.60078 0.00005 0.01229 0.00348 0.01576 0.61654 D15 0.00490 -0.00002 -0.00087 0.00003 -0.00085 0.00405 D16 -3.13420 -0.00002 -0.00108 -0.00037 -0.00145 -3.13566 D17 3.12019 -0.00002 -0.00094 -0.00050 -0.00144 3.11874 D18 -0.01892 -0.00002 -0.00115 -0.00090 -0.00205 -0.02096 D19 -0.21901 0.00003 -0.01097 -0.00479 -0.01575 -0.23476 D20 -2.23972 0.00001 -0.00929 -0.00510 -0.01438 -2.25410 D21 1.91254 0.00003 -0.01048 -0.00477 -0.01525 1.89729 D22 2.95013 0.00003 -0.01092 -0.00424 -0.01515 2.93498 D23 0.92942 0.00001 -0.00923 -0.00455 -0.01378 0.91564 D24 -1.20150 0.00003 -0.01042 -0.00423 -0.01465 -1.21615 D25 0.00036 -0.00001 -0.00110 0.00042 -0.00068 -0.00032 D26 3.13981 0.00000 -0.00139 0.00063 -0.00075 3.13905 D27 -3.13783 -0.00002 -0.00126 0.00002 -0.00124 -3.13907 D28 0.00162 -0.00001 -0.00155 0.00023 -0.00131 0.00031 D29 -0.00326 0.00000 0.00125 -0.00074 0.00052 -0.00274 D30 3.14128 0.00000 0.00125 -0.00090 0.00035 -3.14155 D31 3.13585 0.00000 0.00146 -0.00034 0.00112 3.13697 D32 -0.00280 0.00000 0.00146 -0.00050 0.00096 -0.00184 D33 0.00061 0.00002 -0.00027 0.00051 0.00025 0.00086 D34 -3.13884 0.00001 0.00002 0.00030 0.00032 -3.13852 D35 3.13926 0.00002 -0.00026 0.00068 0.00041 3.13967 D36 -0.00019 0.00001 0.00003 0.00046 0.00049 0.00030 D37 0.88602 -0.00010 -0.00120 -0.00026 -0.00144 0.88458 D38 -1.06432 -0.00004 -0.00084 0.00007 -0.00076 -1.06509 D39 0.83394 0.00015 0.01192 0.00345 0.01538 0.84932 D40 -1.32250 0.00005 0.01176 0.00332 0.01509 -1.30741 D41 0.80805 0.00003 -0.01170 -0.00262 -0.01430 0.79375 D42 -1.31043 0.00002 -0.01228 -0.00332 -0.01559 -1.32602 D43 2.97541 -0.00001 -0.01238 -0.00326 -0.01562 2.95979 D44 -1.16900 -0.00009 -0.01295 -0.00312 -0.01606 -1.18505 D45 2.99570 -0.00010 -0.01352 -0.00382 -0.01735 2.97836 D46 0.99836 -0.00014 -0.01363 -0.00375 -0.01738 0.98099 Item Value Threshold Converged? Maximum Force 0.000855 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.035015 0.001800 NO RMS Displacement 0.009798 0.001200 NO Predicted change in Energy=-3.029254D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.226938 0.262205 0.430128 2 6 0 -4.203553 1.271659 0.406139 3 1 0 -1.110383 -0.157527 0.604931 4 6 0 -1.873007 0.619293 0.584256 5 6 0 -3.814182 2.616195 0.540174 6 6 0 -2.471970 2.959240 0.691547 7 6 0 -1.497335 1.954767 0.714073 8 1 0 -4.570436 3.400779 0.527467 9 1 0 -2.182810 4.003302 0.794422 10 1 0 -0.447476 2.216735 0.834945 11 8 0 -6.011899 -0.325284 -0.117803 12 16 0 -5.273293 -1.599359 0.706045 13 8 0 -5.427352 -1.408849 2.149436 14 6 0 -5.679684 1.004892 0.278610 15 1 0 -6.140909 1.612306 -0.529347 16 1 0 -6.197775 1.214142 1.239866 17 6 0 -3.552763 -1.184034 0.274777 18 1 0 -3.391641 -1.490568 -0.779899 19 1 0 -2.872600 -1.810752 0.885414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404759 0.000000 3 H 2.164841 3.413178 0.000000 4 C 1.408686 2.426674 1.088794 0.000000 5 C 2.428628 1.406184 3.874049 2.785269 0.000000 6 C 2.812884 2.434700 3.402302 2.417772 1.393602 7 C 2.436580 2.808037 2.150216 1.393368 2.415680 8 H 3.415423 2.163904 4.963820 3.875050 1.089795 9 H 3.901118 3.419948 4.300989 3.404654 2.156405 10 H 3.421911 3.896813 2.475777 2.155645 3.403111 11 O 2.898513 2.468776 4.957352 4.302968 3.730307 12 S 2.780129 3.078479 4.406691 4.061920 4.464013 13 O 3.254268 3.423724 4.752633 4.381382 4.625258 14 C 2.567198 1.505454 4.726121 3.838345 2.478873 15 H 3.351804 2.178193 5.452071 4.521191 2.750514 16 H 3.223001 2.162252 5.307182 4.414441 2.852514 17 C 1.490605 2.543857 2.669820 2.483817 3.818445 18 H 2.136236 3.113805 2.983101 2.935759 4.334356 19 H 2.151741 3.391518 2.432536 2.644806 4.539122 6 7 8 9 10 6 C 0.000000 7 C 1.399781 0.000000 8 H 2.150683 3.401430 0.000000 9 H 1.088238 2.161672 2.476905 0.000000 10 H 2.161123 1.088779 4.300617 2.490953 0.000000 11 O 4.896350 5.125616 4.046942 5.850704 6.191315 12 S 5.350556 5.185532 5.052453 6.399118 6.153673 13 O 5.471738 5.368352 5.147582 6.454029 6.298563 14 C 3.778812 4.310909 2.651912 4.635154 5.399451 15 H 4.094621 4.819351 2.604204 4.809966 5.885729 16 H 4.150620 4.787392 2.817290 4.908949 5.851076 17 C 4.302154 3.777544 4.703193 5.390293 4.639162 18 H 4.776164 4.206030 5.198466 5.841436 5.001992 19 H 4.790711 4.012461 5.492798 5.855537 4.701534 11 12 13 14 15 11 O 0.000000 12 S 1.687463 0.000000 13 O 2.579957 1.464037 0.000000 14 C 1.427193 2.670202 3.064279 0.000000 15 H 1.985011 3.548766 4.100294 1.111069 0.000000 16 H 2.060983 3.009223 2.881137 1.111853 1.814355 17 C 2.634183 1.821733 2.660633 3.052083 3.894179 18 H 2.943129 2.400100 3.568164 3.547239 4.153201 19 H 3.615004 2.416648 2.878547 4.021913 4.939708 16 17 18 19 16 H 0.000000 17 C 3.698478 0.000000 18 H 4.389681 1.110074 0.000000 19 H 4.509148 1.108275 1.773468 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559668 -0.652870 -0.243131 2 6 0 0.662739 0.740742 -0.099714 3 1 0 1.647809 -2.524350 -0.236080 4 6 0 1.719855 -1.443404 -0.127285 5 6 0 1.917449 1.319923 0.160293 6 6 0 3.059499 0.529192 0.272511 7 6 0 2.958888 -0.859501 0.128307 8 1 0 1.999159 2.400313 0.277495 9 1 0 4.025082 0.988898 0.473962 10 1 0 3.847335 -1.482468 0.217830 11 8 0 -1.706798 1.096707 -0.694222 12 16 0 -2.201608 -0.386627 -0.059860 13 8 0 -2.227539 -0.314055 1.402147 14 6 0 -0.512700 1.678547 -0.172233 15 1 0 -0.330624 2.515062 -0.880445 16 1 0 -0.745146 2.090267 0.834083 17 6 0 -0.727547 -1.343773 -0.539160 18 1 0 -0.800937 -1.543008 -1.628740 19 1 0 -0.769355 -2.333032 -0.041273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1499349 0.7367660 0.6155245 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 343.1276011794 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000552 0.000728 0.000288 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780068237215E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172535 -0.000139417 0.000095024 2 6 -0.000174649 -0.000013811 -0.000050960 3 1 0.000008745 -0.000024938 0.000026153 4 6 0.000113218 0.000025464 0.000000854 5 6 0.000059375 0.000094414 -0.000026812 6 6 -0.000098669 0.000094080 0.000016137 7 6 0.000099087 -0.000090498 0.000000068 8 1 -0.000027743 0.000008617 0.000011052 9 1 0.000015653 0.000017815 -0.000016714 10 1 0.000014818 0.000013030 0.000004710 11 8 -0.000035847 0.000039947 -0.000044153 12 16 -0.000386600 0.000015983 0.000142863 13 8 0.000069936 -0.000049593 0.000033837 14 6 0.000166166 -0.000099755 -0.000013438 15 1 -0.000009059 0.000020038 0.000033127 16 1 -0.000033745 -0.000019491 -0.000009037 17 6 0.000473324 0.000067246 -0.000371447 18 1 -0.000011966 0.000026354 0.000145701 19 1 -0.000069511 0.000014515 0.000023037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473324 RMS 0.000116766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333602 RMS 0.000052514 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 DE= -5.44D-06 DEPred=-3.03D-06 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 6.93D-02 DXNew= 3.2364D+00 2.0789D-01 Trust test= 1.79D+00 RLast= 6.93D-02 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00048 0.00362 0.01045 0.01768 0.01886 Eigenvalues --- 0.02016 0.02120 0.02153 0.02164 0.02206 Eigenvalues --- 0.02434 0.03787 0.05170 0.05977 0.07320 Eigenvalues --- 0.08465 0.09606 0.11646 0.11766 0.12733 Eigenvalues --- 0.14639 0.15999 0.16000 0.16010 0.16053 Eigenvalues --- 0.19724 0.21494 0.22002 0.22673 0.23408 Eigenvalues --- 0.24398 0.27915 0.32220 0.33515 0.33654 Eigenvalues --- 0.33688 0.33752 0.33880 0.36507 0.36972 Eigenvalues --- 0.37207 0.37947 0.39217 0.40544 0.41221 Eigenvalues --- 0.43417 0.45545 0.46034 0.48543 0.51296 Eigenvalues --- 0.56097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-5.79030862D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29027 -0.26434 -0.08829 -0.05484 0.11720 Iteration 1 RMS(Cart)= 0.00119052 RMS(Int)= 0.00002778 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00002777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65461 0.00007 -0.00003 0.00016 0.00016 2.65477 R2 2.66203 0.00014 0.00002 0.00033 0.00036 2.66240 R3 2.81684 -0.00006 -0.00015 -0.00001 -0.00015 2.81668 R4 2.65730 0.00012 -0.00003 0.00026 0.00024 2.65754 R5 2.84490 -0.00008 -0.00028 -0.00003 -0.00031 2.84459 R6 2.05752 0.00002 0.00003 0.00006 0.00009 2.05761 R7 2.63308 0.00003 -0.00010 0.00011 0.00000 2.63308 R8 2.63353 0.00002 -0.00011 0.00010 -0.00001 2.63351 R9 2.05941 0.00003 0.00000 0.00007 0.00007 2.05948 R10 2.64520 0.00015 -0.00001 0.00035 0.00032 2.64552 R11 2.05647 0.00002 -0.00001 0.00006 0.00004 2.05652 R12 2.05749 0.00002 0.00001 0.00005 0.00005 2.05755 R13 3.18884 0.00001 -0.00036 -0.00017 -0.00054 3.18830 R14 2.69700 -0.00005 0.00000 -0.00007 -0.00008 2.69692 R15 2.76663 0.00002 -0.00012 -0.00008 -0.00020 2.76643 R16 3.44258 0.00033 0.00149 0.00033 0.00182 3.44440 R17 2.09962 -0.00001 -0.00009 0.00005 -0.00004 2.09957 R18 2.10110 0.00000 0.00004 0.00003 0.00007 2.10117 R19 2.09774 -0.00015 -0.00043 -0.00022 -0.00065 2.09709 R20 2.09434 -0.00004 -0.00018 0.00004 -0.00014 2.09419 A1 2.08049 0.00000 -0.00010 -0.00001 -0.00012 2.08037 A2 2.14535 0.00002 0.00024 0.00011 0.00044 2.14579 A3 2.05719 -0.00003 -0.00014 -0.00011 -0.00033 2.05686 A4 2.08628 -0.00001 0.00001 0.00001 0.00000 2.08629 A5 2.16011 -0.00001 -0.00022 -0.00004 -0.00017 2.15994 A6 2.03645 0.00001 0.00020 0.00003 0.00016 2.03661 A7 2.08797 -0.00001 -0.00006 -0.00004 -0.00011 2.08786 A8 2.10864 0.00000 0.00008 -0.00001 0.00009 2.10873 A9 2.08657 0.00001 -0.00002 0.00005 0.00002 2.08659 A10 2.10878 0.00001 0.00006 0.00001 0.00008 2.10886 A11 2.08876 -0.00002 -0.00012 -0.00005 -0.00018 2.08858 A12 2.08564 0.00001 0.00006 0.00004 0.00010 2.08574 A13 2.08945 0.00000 -0.00004 0.00001 -0.00003 2.08941 A14 2.09711 0.00001 0.00006 0.00003 0.00009 2.09720 A15 2.09663 -0.00001 -0.00002 -0.00004 -0.00006 2.09657 A16 2.09272 0.00000 -0.00002 -0.00001 -0.00002 2.09270 A17 2.09547 0.00001 0.00005 0.00004 0.00009 2.09556 A18 2.09499 -0.00001 -0.00003 -0.00004 -0.00007 2.09493 A19 2.05580 -0.00004 0.00073 -0.00031 0.00049 2.05629 A20 1.91455 0.00009 0.00133 0.00017 0.00148 1.91603 A21 1.69680 -0.00001 -0.00057 0.00049 0.00001 1.69682 A22 1.87875 -0.00007 -0.00013 -0.00064 -0.00076 1.87799 A23 2.00086 0.00008 -0.00011 0.00011 0.00007 2.00093 A24 1.95170 -0.00004 0.00034 0.00000 0.00031 1.95201 A25 1.92870 0.00002 0.00030 -0.00007 0.00022 1.92891 A26 1.88292 -0.00006 -0.00008 -0.00003 -0.00013 1.88279 A27 1.90962 -0.00001 -0.00037 -0.00017 -0.00053 1.90909 A28 1.98555 -0.00008 -0.00040 -0.00003 -0.00033 1.98522 A29 1.91263 0.00003 0.00064 0.00010 0.00072 1.91335 A30 1.93594 0.00004 -0.00013 0.00009 -0.00007 1.93587 A31 1.87449 0.00005 -0.00060 0.00049 -0.00013 1.87436 A32 1.89680 -0.00004 -0.00011 -0.00061 -0.00076 1.89604 A33 1.85277 0.00000 0.00066 -0.00003 0.00064 1.85341 A34 3.95256 0.00004 0.00023 0.00011 0.00038 3.95294 A35 2.01934 0.00002 -0.00002 0.00028 0.00025 2.01959 D1 -0.00346 0.00001 0.00075 0.00029 0.00103 -0.00242 D2 -3.11614 0.00002 0.00109 0.00038 0.00146 -3.11467 D3 -3.12548 0.00003 0.00068 0.00077 0.00144 -3.12404 D4 0.04503 0.00004 0.00102 0.00087 0.00187 0.04690 D5 3.14038 -0.00001 -0.00011 -0.00063 -0.00074 3.13964 D6 0.00164 -0.00001 -0.00030 -0.00035 -0.00065 0.00099 D7 -0.01979 -0.00003 -0.00003 -0.00109 -0.00112 -0.02091 D8 3.12465 -0.00003 -0.00022 -0.00081 -0.00103 3.12362 D9 -0.39963 -0.00005 -0.00106 0.00060 -0.00048 -0.40011 D10 1.69878 -0.00002 -0.00163 0.00128 -0.00035 1.69843 D11 -2.54438 0.00003 -0.00050 0.00135 0.00083 -2.54355 D12 2.76128 -0.00003 -0.00113 0.00108 -0.00007 2.76121 D13 -1.42349 0.00000 -0.00171 0.00175 0.00006 -1.42344 D14 0.61654 0.00004 -0.00058 0.00183 0.00123 0.61777 D15 0.00405 -0.00001 -0.00063 -0.00001 -0.00064 0.00341 D16 -3.13566 0.00000 -0.00076 0.00028 -0.00048 -3.13614 D17 3.11874 -0.00001 -0.00096 -0.00010 -0.00105 3.11770 D18 -0.02096 -0.00001 -0.00108 0.00019 -0.00089 -0.02185 D19 -0.23476 0.00000 0.00014 -0.00166 -0.00153 -0.23630 D20 -2.25410 -0.00002 0.00016 -0.00194 -0.00179 -2.25589 D21 1.89729 0.00000 0.00019 -0.00169 -0.00148 1.89581 D22 2.93498 0.00001 0.00048 -0.00157 -0.00111 2.93387 D23 0.91564 -0.00002 0.00050 -0.00185 -0.00136 0.91428 D24 -1.21615 0.00000 0.00052 -0.00159 -0.00106 -1.21721 D25 -0.00032 0.00000 -0.00029 0.00014 -0.00015 -0.00048 D26 3.13905 0.00000 -0.00037 0.00021 -0.00017 3.13888 D27 -3.13907 0.00000 -0.00048 0.00042 -0.00006 -3.13913 D28 0.00031 0.00000 -0.00057 0.00049 -0.00008 0.00023 D29 -0.00274 0.00000 0.00005 -0.00021 -0.00016 -0.00290 D30 -3.14155 -0.00001 0.00007 -0.00031 -0.00025 3.14138 D31 3.13697 -0.00001 0.00017 -0.00050 -0.00032 3.13665 D32 -0.00184 -0.00001 0.00019 -0.00060 -0.00041 -0.00225 D33 0.00086 0.00001 0.00042 0.00014 0.00056 0.00141 D34 -3.13852 0.00001 0.00050 0.00007 0.00057 -3.13795 D35 3.13967 0.00001 0.00040 0.00025 0.00065 3.14032 D36 0.00030 0.00001 0.00048 0.00018 0.00066 0.00096 D37 0.88458 -0.00006 0.00028 -0.00011 0.00017 0.88475 D38 -1.06509 0.00000 0.00031 0.00033 0.00059 -1.06450 D39 0.84932 0.00001 -0.00030 0.00084 0.00057 0.84988 D40 -1.30741 -0.00003 -0.00055 0.00089 0.00033 -1.30708 D41 0.79375 0.00004 0.00013 -0.00091 -0.00076 0.79299 D42 -1.32602 0.00002 -0.00001 -0.00137 -0.00137 -1.32739 D43 2.95979 0.00001 -0.00041 -0.00128 -0.00167 2.95812 D44 -1.18505 -0.00002 -0.00105 -0.00112 -0.00216 -1.18722 D45 2.97836 -0.00005 -0.00118 -0.00157 -0.00277 2.97558 D46 0.98099 -0.00005 -0.00159 -0.00148 -0.00307 0.97791 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.006383 0.001800 NO RMS Displacement 0.001191 0.001200 YES Predicted change in Energy=-7.428318D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.227176 0.262296 0.430215 2 6 0 -4.203655 1.271988 0.405888 3 1 0 -1.110665 -0.157701 0.606715 4 6 0 -1.873114 0.619330 0.585080 5 6 0 -3.813955 2.616646 0.539056 6 6 0 -2.471746 2.959573 0.690654 7 6 0 -1.497227 1.954783 0.714495 8 1 0 -4.570183 3.401294 0.525612 9 1 0 -2.182317 4.003675 0.792613 10 1 0 -0.447401 2.216665 0.836092 11 8 0 -6.012211 -0.324711 -0.117503 12 16 0 -5.274045 -1.599605 0.704882 13 8 0 -5.426646 -1.412226 2.148732 14 6 0 -5.679706 1.005191 0.279433 15 1 0 -6.142002 1.613090 -0.527513 16 1 0 -6.197256 1.213800 1.241164 17 6 0 -3.552474 -1.183893 0.274064 18 1 0 -3.391030 -1.490553 -0.780164 19 1 0 -2.873201 -1.810499 0.885667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404841 0.000000 3 H 2.164987 3.413345 0.000000 4 C 1.408879 2.426828 1.088840 0.000000 5 C 2.428810 1.406309 3.874191 2.785364 0.000000 6 C 2.813149 2.434860 3.402497 2.417901 1.393595 7 C 2.436812 2.808238 2.150265 1.393368 2.415796 8 H 3.415563 2.163936 4.963999 3.875182 1.089832 9 H 3.901407 3.420157 4.301168 3.404771 2.156474 10 H 3.422198 3.897041 2.475914 2.155723 3.403219 11 O 2.898447 2.468656 4.957574 4.303135 3.730279 12 S 2.780610 3.079151 4.407091 4.062555 4.464989 13 O 3.254995 3.426108 4.751772 4.381760 4.628568 14 C 2.567008 1.505290 4.726051 3.838287 2.478955 15 H 3.352327 2.178251 5.453120 4.522038 2.750363 16 H 3.222480 2.162295 5.306312 4.413848 2.853254 17 C 1.490525 2.544162 2.669486 2.483665 3.818728 18 H 2.136433 3.114275 2.983285 2.935910 4.334546 19 H 2.151561 3.391462 2.432300 2.644729 4.539247 6 7 8 9 10 6 C 0.000000 7 C 1.399949 0.000000 8 H 2.150766 3.401636 0.000000 9 H 1.088261 2.161806 2.477106 0.000000 10 H 2.161258 1.088807 4.300822 2.491029 0.000000 11 O 4.896380 5.125759 4.046746 5.850754 6.191530 12 S 5.351559 5.186340 5.053369 6.400251 6.154480 13 O 5.474491 5.369742 5.151507 6.457299 6.299584 14 C 3.778852 4.310932 2.651972 4.635298 5.399495 15 H 4.094841 4.820091 2.603336 4.810065 5.886611 16 H 4.150929 4.787141 2.818601 4.909616 5.850697 17 C 4.302305 3.777474 4.703503 5.390461 4.639089 18 H 4.776192 4.206048 5.198617 5.841331 5.002070 19 H 4.790906 4.012475 5.492919 5.855817 4.701596 11 12 13 14 15 11 O 0.000000 12 S 1.687175 0.000000 13 O 2.580968 1.463934 0.000000 14 C 1.427150 2.670304 3.066304 0.000000 15 H 1.984950 3.548739 4.102019 1.111045 0.000000 16 H 2.060882 3.009180 2.883320 1.111892 1.814030 17 C 2.634735 1.822698 2.660646 3.052413 3.895034 18 H 2.944299 2.400624 3.567674 3.548171 4.155030 19 H 3.614873 2.416860 2.876462 4.021454 4.939949 16 17 18 19 16 H 0.000000 17 C 3.698525 0.000000 18 H 4.390239 1.109730 0.000000 19 H 4.508005 1.108200 1.773557 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559594 -0.652634 -0.243028 2 6 0 0.663235 0.740993 -0.099355 3 1 0 1.647052 -2.524675 -0.235147 4 6 0 1.719639 -1.443669 -0.126846 5 6 0 1.918425 1.319748 0.159966 6 6 0 3.060220 0.528639 0.272014 7 6 0 2.958948 -0.860249 0.128516 8 1 0 2.000456 2.400181 0.276886 9 1 0 4.026155 0.987999 0.472690 10 1 0 3.847155 -1.483549 0.218450 11 8 0 -1.706241 1.097937 -0.693018 12 16 0 -2.202157 -0.385601 -0.060767 13 8 0 -2.229389 -0.316827 1.401297 14 6 0 -0.512035 1.678860 -0.170374 15 1 0 -0.330219 2.516632 -0.877130 16 1 0 -0.744489 2.089333 0.836493 17 6 0 -0.727351 -1.343418 -0.540102 18 1 0 -0.800733 -1.542563 -1.629348 19 1 0 -0.769888 -2.332252 -0.041600 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1499674 0.7365393 0.6152715 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 343.1064918629 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000336 0.000059 0.000093 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780079555534E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069617 0.000005316 0.000058150 2 6 0.000009563 -0.000043100 -0.000021036 3 1 -0.000010659 -0.000004060 0.000015385 4 6 0.000022485 0.000052157 -0.000003629 5 6 0.000057464 0.000028460 -0.000010149 6 6 -0.000057768 -0.000010332 0.000000797 7 6 -0.000009238 -0.000055874 -0.000003286 8 1 -0.000004620 -0.000001473 0.000010307 9 1 0.000007174 -0.000003621 -0.000009450 10 1 -0.000007168 0.000006094 -0.000004869 11 8 -0.000070238 0.000021279 -0.000027436 12 16 -0.000051583 -0.000000383 0.000000910 13 8 0.000019191 0.000006823 0.000065118 14 6 0.000067943 -0.000062124 0.000001132 15 1 0.000004011 0.000029549 0.000002561 16 1 -0.000004257 -0.000015852 -0.000001747 17 6 0.000114768 0.000039982 -0.000126067 18 1 0.000017700 0.000019864 0.000047074 19 1 -0.000035150 -0.000012704 0.000006233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126067 RMS 0.000038309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070337 RMS 0.000021584 Search for a local minimum. Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 DE= -1.13D-06 DEPred=-7.43D-07 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 8.32D-03 DXNew= 3.2364D+00 2.4967D-02 Trust test= 1.52D+00 RLast= 8.32D-03 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00047 0.00360 0.00947 0.01771 0.01886 Eigenvalues --- 0.02017 0.02128 0.02152 0.02169 0.02201 Eigenvalues --- 0.02429 0.03707 0.04827 0.05577 0.07199 Eigenvalues --- 0.08591 0.09638 0.11477 0.11762 0.12484 Eigenvalues --- 0.14478 0.15957 0.16000 0.16005 0.16046 Eigenvalues --- 0.19400 0.21804 0.22002 0.22654 0.23343 Eigenvalues --- 0.24398 0.26758 0.31086 0.33390 0.33652 Eigenvalues --- 0.33687 0.33755 0.33791 0.35644 0.36731 Eigenvalues --- 0.37184 0.37897 0.39168 0.40364 0.40620 Eigenvalues --- 0.43565 0.45138 0.45931 0.48547 0.51357 Eigenvalues --- 0.57181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.03240983D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24009 -0.17268 -0.23610 0.12846 0.04023 Iteration 1 RMS(Cart)= 0.00125844 RMS(Int)= 0.00000839 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000836 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65477 -0.00006 -0.00002 -0.00011 -0.00012 2.65464 R2 2.66240 0.00000 0.00005 -0.00004 0.00001 2.66241 R3 2.81668 -0.00004 -0.00007 -0.00007 -0.00013 2.81655 R4 2.65754 0.00001 0.00006 -0.00001 0.00005 2.65759 R5 2.84459 -0.00003 -0.00015 0.00004 -0.00011 2.84447 R6 2.05761 0.00000 0.00002 -0.00002 -0.00001 2.05760 R7 2.63308 -0.00005 -0.00004 -0.00010 -0.00014 2.63294 R8 2.63351 -0.00005 -0.00006 -0.00009 -0.00015 2.63336 R9 2.05948 0.00000 0.00002 -0.00001 0.00001 2.05949 R10 2.64552 0.00000 0.00008 -0.00004 0.00003 2.64555 R11 2.05652 0.00000 0.00001 -0.00001 -0.00001 2.05651 R12 2.05755 -0.00001 0.00000 -0.00002 -0.00002 2.05753 R13 3.18830 0.00002 0.00043 -0.00027 0.00015 3.18845 R14 2.69692 -0.00003 -0.00014 0.00011 -0.00004 2.69689 R15 2.76643 0.00006 -0.00006 0.00014 0.00008 2.76651 R16 3.44440 0.00007 0.00039 0.00007 0.00046 3.44486 R17 2.09957 0.00001 0.00000 0.00004 0.00004 2.09961 R18 2.10117 0.00000 0.00008 0.00000 0.00007 2.10125 R19 2.09709 -0.00005 -0.00026 -0.00002 -0.00028 2.09681 R20 2.09419 -0.00001 -0.00006 -0.00001 -0.00007 2.09412 A1 2.08037 0.00000 0.00002 0.00002 0.00003 2.08040 A2 2.14579 0.00001 -0.00012 -0.00001 -0.00010 2.14569 A3 2.05686 -0.00001 0.00010 -0.00002 0.00006 2.05692 A4 2.08629 0.00000 -0.00003 -0.00001 -0.00004 2.08625 A5 2.15994 0.00001 -0.00006 0.00005 0.00002 2.15995 A6 2.03661 -0.00001 0.00008 -0.00005 0.00001 2.03662 A7 2.08786 -0.00001 -0.00003 -0.00004 -0.00008 2.08779 A8 2.10873 0.00000 0.00000 -0.00001 -0.00001 2.10872 A9 2.08659 0.00001 0.00004 0.00005 0.00009 2.08667 A10 2.10886 0.00000 0.00002 -0.00002 0.00001 2.10887 A11 2.08858 0.00000 -0.00007 0.00001 -0.00007 2.08852 A12 2.08574 0.00000 0.00006 0.00001 0.00006 2.08580 A13 2.08941 0.00000 0.00000 0.00001 0.00001 2.08942 A14 2.09720 0.00001 0.00004 0.00003 0.00007 2.09727 A15 2.09657 -0.00001 -0.00005 -0.00004 -0.00008 2.09648 A16 2.09270 0.00000 -0.00001 0.00000 0.00000 2.09270 A17 2.09556 0.00001 0.00005 0.00003 0.00008 2.09564 A18 2.09493 -0.00001 -0.00004 -0.00003 -0.00008 2.09485 A19 2.05629 -0.00006 -0.00002 -0.00010 -0.00010 2.05618 A20 1.91603 0.00003 0.00053 -0.00006 0.00046 1.91649 A21 1.69682 0.00002 -0.00048 0.00028 -0.00017 1.69665 A22 1.87799 -0.00004 -0.00001 -0.00024 -0.00025 1.87774 A23 2.00093 0.00004 0.00027 0.00011 0.00040 2.00133 A24 1.95201 -0.00003 0.00011 -0.00015 -0.00005 1.95196 A25 1.92891 -0.00001 0.00000 -0.00005 -0.00005 1.92886 A26 1.88279 -0.00002 -0.00013 -0.00014 -0.00027 1.88252 A27 1.90909 0.00001 -0.00028 0.00004 -0.00024 1.90885 A28 1.98522 -0.00004 -0.00057 -0.00006 -0.00060 1.98462 A29 1.91335 0.00001 0.00024 -0.00005 0.00018 1.91352 A30 1.93587 0.00002 0.00019 0.00013 0.00031 1.93618 A31 1.87436 0.00004 0.00013 0.00029 0.00042 1.87478 A32 1.89604 -0.00003 -0.00009 -0.00025 -0.00036 1.89568 A33 1.85341 0.00000 0.00015 -0.00005 0.00011 1.85352 A34 3.95294 0.00001 0.00038 -0.00004 0.00035 3.95329 A35 2.01959 0.00001 0.00027 0.00022 0.00048 2.02008 D1 -0.00242 0.00000 0.00063 0.00008 0.00071 -0.00171 D2 -3.11467 0.00001 0.00099 0.00014 0.00113 -3.11355 D3 -3.12404 0.00001 0.00098 0.00034 0.00132 -3.12271 D4 0.04690 0.00001 0.00133 0.00040 0.00173 0.04864 D5 3.13964 -0.00001 -0.00050 -0.00028 -0.00078 3.13887 D6 0.00099 -0.00001 -0.00054 -0.00016 -0.00069 0.00030 D7 -0.02091 -0.00001 -0.00083 -0.00053 -0.00136 -0.02227 D8 3.12362 -0.00001 -0.00087 -0.00040 -0.00127 3.12235 D9 -0.40011 -0.00002 -0.00278 -0.00010 -0.00289 -0.40300 D10 1.69843 0.00001 -0.00282 0.00019 -0.00263 1.69580 D11 -2.54355 0.00002 -0.00238 0.00017 -0.00221 -2.54576 D12 2.76121 -0.00002 -0.00244 0.00016 -0.00229 2.75892 D13 -1.42344 0.00001 -0.00247 0.00045 -0.00203 -1.42546 D14 0.61777 0.00002 -0.00203 0.00043 -0.00161 0.61616 D15 0.00341 0.00000 -0.00025 0.00006 -0.00019 0.00322 D16 -3.13614 0.00000 -0.00023 0.00019 -0.00004 -3.13618 D17 3.11770 0.00000 -0.00058 0.00000 -0.00057 3.11712 D18 -0.02185 0.00000 -0.00056 0.00014 -0.00042 -0.02227 D19 -0.23630 -0.00001 0.00072 -0.00027 0.00045 -0.23584 D20 -2.25589 -0.00002 0.00046 -0.00048 -0.00003 -2.25592 D21 1.89581 -0.00001 0.00075 -0.00040 0.00035 1.89615 D22 2.93387 0.00000 0.00107 -0.00021 0.00086 2.93473 D23 0.91428 -0.00002 0.00080 -0.00043 0.00037 0.91465 D24 -1.21721 0.00000 0.00109 -0.00035 0.00075 -1.21646 D25 -0.00048 0.00000 0.00004 0.00009 0.00013 -0.00035 D26 3.13888 0.00001 0.00007 0.00013 0.00020 3.13908 D27 -3.13913 0.00000 0.00000 0.00021 0.00022 -3.13891 D28 0.00023 0.00001 0.00003 0.00025 0.00028 0.00051 D29 -0.00290 -0.00001 -0.00025 -0.00012 -0.00037 -0.00327 D30 3.14138 -0.00001 -0.00028 -0.00012 -0.00040 3.14099 D31 3.13665 -0.00001 -0.00027 -0.00026 -0.00052 3.13613 D32 -0.00225 -0.00001 -0.00030 -0.00025 -0.00055 -0.00280 D33 0.00141 0.00000 0.00035 0.00005 0.00040 0.00181 D34 -3.13795 0.00000 0.00032 0.00002 0.00034 -3.13761 D35 3.14032 0.00000 0.00038 0.00004 0.00043 3.14075 D36 0.00096 0.00000 0.00036 0.00001 0.00036 0.00132 D37 0.88475 -0.00002 -0.00035 0.00019 -0.00016 0.88459 D38 -1.06450 0.00002 -0.00028 0.00036 0.00006 -1.06444 D39 0.84988 -0.00002 -0.00102 -0.00020 -0.00121 0.84867 D40 -1.30708 -0.00002 -0.00110 -0.00011 -0.00121 -1.30829 D41 0.79299 0.00003 0.00207 -0.00010 0.00198 0.79497 D42 -1.32739 0.00002 0.00204 -0.00019 0.00184 -1.32555 D43 2.95812 0.00002 0.00184 -0.00016 0.00168 2.95980 D44 -1.18722 0.00001 0.00169 -0.00008 0.00161 -1.18560 D45 2.97558 0.00000 0.00166 -0.00017 0.00148 2.97706 D46 0.97791 -0.00001 0.00146 -0.00014 0.00132 0.97923 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005402 0.001800 NO RMS Displacement 0.001259 0.001200 NO Predicted change in Energy=-2.065830D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.227278 0.262213 0.430266 2 6 0 -4.203694 1.271865 0.405484 3 1 0 -1.111036 -0.158002 0.608932 4 6 0 -1.873311 0.619164 0.586221 5 6 0 -3.813950 2.616562 0.538428 6 6 0 -2.471858 2.959433 0.690462 7 6 0 -1.497430 1.954560 0.715435 8 1 0 -4.570188 3.401201 0.524588 9 1 0 -2.182298 4.003548 0.791872 10 1 0 -0.447702 2.216482 0.837701 11 8 0 -6.012858 -0.325044 -0.116348 12 16 0 -5.273709 -1.599426 0.706115 13 8 0 -5.423997 -1.411416 2.150170 14 6 0 -5.679704 1.005065 0.279280 15 1 0 -6.142005 1.612615 -0.527952 16 1 0 -6.197198 1.214557 1.240897 17 6 0 -3.552511 -1.183770 0.272737 18 1 0 -3.392548 -1.489205 -0.781917 19 1 0 -2.872735 -1.811257 0.882809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404777 0.000000 3 H 2.164944 3.413275 0.000000 4 C 1.408887 2.426802 1.088837 0.000000 5 C 2.428753 1.406337 3.874135 2.785312 0.000000 6 C 2.813069 2.434821 3.402482 2.417846 1.393516 7 C 2.436746 2.808203 2.150247 1.393293 2.415749 8 H 3.415487 2.163926 4.963947 3.875135 1.089837 9 H 3.901324 3.420151 4.301112 3.404676 2.156444 10 H 3.422165 3.896997 2.475989 2.155696 3.403124 11 O 2.898812 2.468907 4.958003 4.303601 3.730546 12 S 2.780229 3.078899 4.406246 4.061924 4.464703 13 O 3.253410 3.425356 4.748483 4.379105 4.627588 14 C 2.566909 1.505230 4.725900 3.838198 2.478935 15 H 3.352223 2.178179 5.453278 4.522176 2.750439 16 H 3.222500 2.162234 5.305878 4.413512 2.852884 17 C 1.490456 2.543973 2.669462 2.483658 3.818568 18 H 2.136390 3.113098 2.985273 2.936852 4.333383 19 H 2.151691 3.391892 2.431428 2.644572 4.539831 6 7 8 9 10 6 C 0.000000 7 C 1.399965 0.000000 8 H 2.150736 3.401622 0.000000 9 H 1.088258 2.161767 2.477152 0.000000 10 H 2.161217 1.088798 4.300754 2.490889 0.000000 11 O 4.896674 5.126162 4.046850 5.851048 6.191972 12 S 5.351057 5.185671 5.053134 6.399804 6.153764 13 O 5.472677 5.367139 5.150999 6.455650 6.296644 14 C 3.778744 4.310822 2.651918 4.635246 5.399372 15 H 4.094928 4.820271 2.603361 4.810174 5.886828 16 H 4.150389 4.786599 2.818097 4.909125 5.850053 17 C 4.302143 3.777361 4.703302 5.390292 4.639045 18 H 4.775557 4.206310 5.197101 5.840534 5.002738 19 H 4.791365 4.012587 5.493577 5.856358 4.701649 11 12 13 14 15 11 O 0.000000 12 S 1.687257 0.000000 13 O 2.581485 1.463976 0.000000 14 C 1.427131 2.670279 3.066756 0.000000 15 H 1.985099 3.548812 4.102760 1.111064 0.000000 16 H 2.060696 3.009538 2.884502 1.111932 1.813925 17 C 2.634787 1.822940 2.660645 3.052211 3.894399 18 H 2.943514 2.401074 3.567908 3.546633 4.152746 19 H 3.614902 2.416769 2.876632 4.021815 4.939764 16 17 18 19 16 H 0.000000 17 C 3.699145 0.000000 18 H 4.389551 1.109582 0.000000 19 H 4.509527 1.108163 1.773481 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559302 -0.652390 -0.243630 2 6 0 0.663096 0.741138 -0.099730 3 1 0 1.646145 -2.524733 -0.234441 4 6 0 1.719091 -1.443700 -0.126670 5 6 0 1.918388 1.319669 0.159746 6 6 0 3.059962 0.528396 0.271927 7 6 0 2.958397 -0.860531 0.128863 8 1 0 2.000516 2.400084 0.276805 9 1 0 4.026047 0.987544 0.472348 10 1 0 3.846473 -1.483936 0.219234 11 8 0 -1.706934 1.098724 -0.691838 12 16 0 -2.202004 -0.385479 -0.060267 13 8 0 -2.227339 -0.318745 1.401968 14 6 0 -0.512068 1.679088 -0.170133 15 1 0 -0.330372 2.516994 -0.876790 16 1 0 -0.743858 2.089643 0.836897 17 6 0 -0.727427 -1.342661 -0.542484 18 1 0 -0.800798 -1.539310 -1.632034 19 1 0 -0.770345 -2.332509 -0.046114 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1493499 0.7367340 0.6154225 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 343.1135630296 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000260 -0.000076 0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082291838E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025759 -0.000001983 0.000012917 2 6 0.000007712 -0.000032711 -0.000003932 3 1 -0.000001972 -0.000003503 0.000003594 4 6 0.000027879 0.000007824 -0.000001015 5 6 -0.000003387 0.000026241 -0.000001321 6 6 -0.000019787 0.000016241 -0.000000200 7 6 0.000016652 -0.000020069 0.000001797 8 1 -0.000001742 0.000001479 0.000003230 9 1 0.000003164 0.000002234 -0.000001071 10 1 0.000001418 0.000003282 -0.000002802 11 8 -0.000025797 -0.000006803 0.000003867 12 16 -0.000000909 0.000010267 -0.000007857 13 8 0.000004638 0.000012843 0.000003747 14 6 -0.000002703 -0.000014628 0.000005311 15 1 0.000005578 0.000008007 -0.000005324 16 1 0.000007789 -0.000009233 -0.000002255 17 6 0.000007624 0.000005609 -0.000009352 18 1 0.000009464 0.000006507 -0.000001055 19 1 -0.000009863 -0.000011606 0.000001722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032711 RMS 0.000011165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028022 RMS 0.000008178 Search for a local minimum. Step number 27 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 DE= -2.74D-07 DEPred=-2.07D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 8.30D-03 DXMaxT set to 1.92D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00047 0.00335 0.00979 0.01757 0.01785 Eigenvalues --- 0.02016 0.02112 0.02153 0.02170 0.02199 Eigenvalues --- 0.02434 0.03727 0.04706 0.05664 0.07262 Eigenvalues --- 0.08668 0.09656 0.11231 0.11792 0.12099 Eigenvalues --- 0.14410 0.15818 0.16000 0.16003 0.16047 Eigenvalues --- 0.17780 0.21567 0.22002 0.22713 0.23368 Eigenvalues --- 0.24390 0.26768 0.30858 0.33402 0.33654 Eigenvalues --- 0.33686 0.33754 0.33782 0.35637 0.36682 Eigenvalues --- 0.37210 0.37954 0.39127 0.40095 0.40642 Eigenvalues --- 0.43766 0.44985 0.46488 0.48544 0.52092 Eigenvalues --- 0.58506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.50532389D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24569 -0.21069 -0.09852 0.06873 -0.00521 Iteration 1 RMS(Cart)= 0.00074468 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65464 -0.00001 -0.00001 -0.00001 -0.00002 2.65463 R2 2.66241 0.00003 0.00001 0.00004 0.00005 2.66246 R3 2.81655 0.00000 -0.00003 0.00001 -0.00002 2.81653 R4 2.65759 0.00002 0.00004 0.00003 0.00007 2.65766 R5 2.84447 0.00000 -0.00001 0.00002 0.00001 2.84449 R6 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R7 2.63294 0.00000 -0.00002 0.00001 -0.00001 2.63293 R8 2.63336 0.00000 -0.00002 0.00001 -0.00001 2.63335 R9 2.05949 0.00000 0.00001 0.00000 0.00001 2.05950 R10 2.64555 0.00003 0.00003 0.00004 0.00007 2.64562 R11 2.05651 0.00000 0.00000 0.00000 0.00001 2.05652 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R13 3.18845 -0.00001 0.00018 -0.00010 0.00007 3.18852 R14 2.69689 -0.00001 -0.00002 0.00000 -0.00002 2.69687 R15 2.76651 0.00000 0.00000 0.00000 0.00000 2.76652 R16 3.44486 0.00001 -0.00004 0.00004 0.00001 3.44486 R17 2.09961 0.00001 0.00002 0.00000 0.00002 2.09963 R18 2.10125 -0.00001 0.00002 -0.00002 0.00000 2.10125 R19 2.09681 0.00000 -0.00005 0.00003 -0.00002 2.09679 R20 2.09412 0.00000 -0.00001 -0.00001 -0.00002 2.09410 A1 2.08040 0.00000 0.00004 0.00000 0.00004 2.08044 A2 2.14569 -0.00001 -0.00014 -0.00003 -0.00018 2.14552 A3 2.05692 0.00001 0.00010 0.00003 0.00013 2.05705 A4 2.08625 0.00000 -0.00002 0.00002 0.00000 2.08625 A5 2.15995 0.00001 0.00005 0.00002 0.00007 2.16002 A6 2.03662 -0.00001 -0.00003 -0.00004 -0.00007 2.03655 A7 2.08779 0.00000 -0.00001 -0.00001 -0.00002 2.08777 A8 2.10872 0.00000 -0.00002 -0.00001 -0.00004 2.10869 A9 2.08667 0.00001 0.00003 0.00002 0.00006 2.08673 A10 2.10887 0.00000 -0.00001 -0.00002 -0.00003 2.10884 A11 2.08852 0.00000 -0.00001 0.00002 0.00001 2.08852 A12 2.08580 0.00000 0.00001 0.00001 0.00002 2.08582 A13 2.08942 0.00000 0.00001 0.00001 0.00002 2.08944 A14 2.09727 0.00000 0.00001 0.00001 0.00002 2.09729 A15 2.09648 0.00000 -0.00003 -0.00001 -0.00004 2.09645 A16 2.09270 0.00000 0.00000 0.00001 0.00001 2.09270 A17 2.09564 0.00000 0.00002 0.00001 0.00003 2.09567 A18 2.09485 0.00000 -0.00002 -0.00001 -0.00003 2.09482 A19 2.05618 -0.00003 0.00002 -0.00015 -0.00013 2.05605 A20 1.91649 0.00000 0.00007 -0.00008 -0.00001 1.91648 A21 1.69665 0.00002 -0.00009 0.00003 -0.00006 1.69659 A22 1.87774 -0.00002 0.00000 -0.00007 -0.00007 1.87767 A23 2.00133 0.00001 0.00026 -0.00004 0.00022 2.00155 A24 1.95196 -0.00001 -0.00008 -0.00001 -0.00009 1.95187 A25 1.92886 -0.00001 -0.00005 -0.00004 -0.00009 1.92877 A26 1.88252 0.00000 -0.00016 0.00002 -0.00014 1.88237 A27 1.90885 0.00001 -0.00005 0.00009 0.00004 1.90890 A28 1.98462 -0.00001 -0.00030 -0.00002 -0.00032 1.98431 A29 1.91352 0.00000 0.00002 -0.00004 -0.00003 1.91350 A30 1.93618 0.00001 0.00016 0.00007 0.00023 1.93640 A31 1.87478 0.00001 0.00021 0.00002 0.00023 1.87500 A32 1.89568 -0.00001 -0.00004 -0.00003 -0.00007 1.89561 A33 1.85352 0.00000 -0.00003 0.00001 -0.00002 1.85349 A34 3.95329 0.00000 0.00018 -0.00005 0.00014 3.95343 A35 2.02008 0.00000 0.00021 -0.00005 0.00016 2.02024 D1 -0.00171 0.00000 0.00018 -0.00005 0.00013 -0.00158 D2 -3.11355 0.00000 0.00025 -0.00002 0.00023 -3.11332 D3 -3.12271 0.00000 0.00035 0.00001 0.00037 -3.12235 D4 0.04864 0.00000 0.00042 0.00004 0.00046 0.04910 D5 3.13887 0.00000 -0.00027 0.00004 -0.00022 3.13864 D6 0.00030 0.00000 -0.00021 0.00000 -0.00021 0.00009 D7 -0.02227 0.00000 -0.00043 -0.00002 -0.00045 -0.02272 D8 3.12235 0.00000 -0.00037 -0.00006 -0.00044 3.12191 D9 -0.40300 0.00000 -0.00161 0.00012 -0.00148 -0.40448 D10 1.69580 0.00001 -0.00153 0.00010 -0.00142 1.69438 D11 -2.54576 0.00001 -0.00146 0.00013 -0.00133 -2.54708 D12 2.75892 0.00000 -0.00143 0.00019 -0.00125 2.75767 D13 -1.42546 0.00001 -0.00136 0.00017 -0.00119 -1.42665 D14 0.61616 0.00001 -0.00129 0.00020 -0.00109 0.61507 D15 0.00322 0.00000 -0.00002 0.00007 0.00005 0.00327 D16 -3.13618 0.00000 0.00007 0.00001 0.00008 -3.13610 D17 3.11712 0.00000 -0.00008 0.00004 -0.00004 3.11708 D18 -0.02227 0.00000 0.00000 -0.00001 -0.00001 -0.02229 D19 -0.23584 0.00000 0.00104 -0.00029 0.00075 -0.23509 D20 -2.25592 -0.00001 0.00083 -0.00024 0.00059 -2.25533 D21 1.89615 -0.00001 0.00098 -0.00033 0.00066 1.89681 D22 2.93473 0.00000 0.00111 -0.00026 0.00085 2.93557 D23 0.91465 0.00000 0.00090 -0.00022 0.00068 0.91533 D24 -1.21646 0.00000 0.00105 -0.00030 0.00075 -1.21571 D25 -0.00035 0.00000 0.00007 0.00004 0.00011 -0.00024 D26 3.13908 0.00000 0.00008 0.00006 0.00015 3.13923 D27 -3.13891 0.00000 0.00013 -0.00001 0.00012 -3.13879 D28 0.00051 0.00000 0.00015 0.00002 0.00016 0.00068 D29 -0.00327 0.00000 -0.00012 -0.00003 -0.00015 -0.00342 D30 3.14099 0.00000 -0.00012 -0.00004 -0.00016 3.14082 D31 3.13613 0.00000 -0.00020 0.00002 -0.00018 3.13595 D32 -0.00280 0.00000 -0.00020 0.00002 -0.00019 -0.00299 D33 0.00181 0.00000 0.00010 -0.00002 0.00008 0.00189 D34 -3.13761 0.00000 0.00008 -0.00005 0.00003 -3.13758 D35 3.14075 0.00000 0.00010 -0.00001 0.00008 3.14083 D36 0.00132 0.00000 0.00008 -0.00004 0.00004 0.00136 D37 0.88459 0.00000 0.00008 -0.00028 -0.00020 0.88439 D38 -1.06444 0.00001 0.00011 -0.00020 -0.00009 -1.06453 D39 0.84867 -0.00001 -0.00124 0.00034 -0.00090 0.84777 D40 -1.30829 -0.00001 -0.00123 0.00040 -0.00083 -1.30912 D41 0.79497 0.00001 0.00130 0.00000 0.00130 0.79627 D42 -1.32555 0.00001 0.00132 0.00005 0.00138 -1.32418 D43 2.95980 0.00001 0.00128 0.00004 0.00132 2.96112 D44 -1.18560 0.00001 0.00127 0.00009 0.00136 -1.18425 D45 2.97706 0.00001 0.00129 0.00014 0.00143 2.97849 D46 0.97923 0.00001 0.00124 0.00013 0.00138 0.98061 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003088 0.001800 NO RMS Displacement 0.000745 0.001200 YES Predicted change in Energy=-3.241330D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.227257 0.262096 0.430257 2 6 0 -4.203707 1.271697 0.405327 3 1 0 -1.111070 -0.158141 0.609667 4 6 0 -1.873311 0.619049 0.586636 5 6 0 -3.814038 2.616440 0.538390 6 6 0 -2.471980 2.959332 0.690623 7 6 0 -1.497505 1.954458 0.715870 8 1 0 -4.570311 3.401048 0.524507 9 1 0 -2.182423 4.003458 0.791974 10 1 0 -0.447815 2.216452 0.838326 11 8 0 -6.013197 -0.325375 -0.115710 12 16 0 -5.273448 -1.599222 0.707119 13 8 0 -5.422569 -1.410126 2.151153 14 6 0 -5.679717 1.004925 0.278965 15 1 0 -6.141718 1.612066 -0.528765 16 1 0 -6.197323 1.215133 1.240364 17 6 0 -3.552594 -1.183786 0.272146 18 1 0 -3.393613 -1.488536 -0.782842 19 1 0 -2.872410 -1.811826 0.881174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404767 0.000000 3 H 2.164956 3.413297 0.000000 4 C 1.408914 2.426844 1.088837 0.000000 5 C 2.428774 1.406372 3.874200 2.785377 0.000000 6 C 2.813062 2.434828 3.402539 2.417880 1.393510 7 C 2.436741 2.808226 2.150276 1.393287 2.415791 8 H 3.415509 2.163964 4.964014 3.875202 1.089840 9 H 3.901321 3.420176 4.301156 3.404694 2.156454 10 H 3.422181 3.897021 2.476062 2.155709 3.403147 11 O 2.899080 2.469083 4.958325 4.303938 3.730740 12 S 2.779938 3.078571 4.405860 4.061548 4.464320 13 O 3.252261 3.424282 4.746859 4.377499 4.626187 14 C 2.566953 1.505237 4.725953 3.838267 2.478919 15 H 3.352048 2.178133 5.453171 4.522112 2.750578 16 H 3.222708 2.162173 5.306000 4.413588 2.852451 17 C 1.490442 2.543832 2.669627 2.483769 3.818502 18 H 2.136351 3.112376 2.986475 2.937465 4.332810 19 H 2.151836 3.392182 2.431195 2.644638 4.540233 6 7 8 9 10 6 C 0.000000 7 C 1.400004 0.000000 8 H 2.150745 3.401674 0.000000 9 H 1.088262 2.161783 2.477185 0.000000 10 H 2.161233 1.088800 4.300782 2.490864 0.000000 11 O 4.896906 5.126465 4.046977 5.851284 6.192297 12 S 5.350599 5.185216 5.052767 6.399349 6.153317 13 O 5.470949 5.365313 5.149730 6.453898 6.294740 14 C 3.778723 4.310847 2.651882 4.635240 5.399396 15 H 4.094998 4.820276 2.603681 4.810314 5.886828 16 H 4.150015 4.786438 2.817418 4.908690 5.849882 17 C 4.302125 3.777414 4.703205 5.390278 4.639163 18 H 4.775357 4.206610 5.196327 5.840293 5.003283 19 H 4.791723 4.012803 5.494010 5.856755 4.701864 11 12 13 14 15 11 O 0.000000 12 S 1.687295 0.000000 13 O 2.581510 1.463977 0.000000 14 C 1.427121 2.670197 3.066542 0.000000 15 H 1.985147 3.548756 4.102776 1.111077 0.000000 16 H 2.060584 3.009733 2.884747 1.111931 1.813964 17 C 2.634743 1.822944 2.660583 3.052074 3.893816 18 H 2.942827 2.401252 3.568072 3.545569 4.150948 19 H 3.614949 2.416708 2.877068 4.022153 4.939568 16 17 18 19 16 H 0.000000 17 C 3.699575 0.000000 18 H 4.389076 1.109571 0.000000 19 H 4.510715 1.108152 1.773448 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559144 -0.652357 -0.244028 2 6 0 0.662859 0.741157 -0.100040 3 1 0 1.645924 -2.524748 -0.234361 4 6 0 1.718905 -1.443705 -0.126722 5 6 0 1.918111 1.319733 0.159722 6 6 0 3.059673 0.528472 0.272027 7 6 0 2.958151 -0.860501 0.128995 8 1 0 2.000175 2.400141 0.276921 9 1 0 4.025752 0.987614 0.472515 10 1 0 3.846251 -1.483857 0.219503 11 8 0 -1.707521 1.098855 -0.691413 12 16 0 -2.201821 -0.385599 -0.059728 13 8 0 -2.225641 -0.319262 1.402551 14 6 0 -0.512285 1.679141 -0.170496 15 1 0 -0.330648 2.516733 -0.877560 16 1 0 -0.743661 2.090104 0.836463 17 6 0 -0.727529 -1.342383 -0.543621 18 1 0 -0.800973 -1.537630 -1.633406 19 1 0 -0.770553 -2.332859 -0.048539 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489256 0.7368844 0.6155535 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 343.1196993215 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000068 -0.000062 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082671357E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004798 0.000007703 0.000000695 2 6 0.000013736 -0.000013952 0.000001279 3 1 -0.000002271 -0.000000262 -0.000000104 4 6 0.000004643 0.000008634 -0.000000891 5 6 0.000003599 0.000007178 0.000000195 6 6 -0.000008381 -0.000001580 -0.000001497 7 6 -0.000002330 -0.000009495 -0.000000302 8 1 0.000000889 -0.000001335 0.000000414 9 1 0.000001036 -0.000000990 0.000001021 10 1 -0.000000874 0.000001217 -0.000000557 11 8 -0.000001449 -0.000015259 0.000007444 12 16 -0.000005766 0.000000718 -0.000012169 13 8 -0.000002966 0.000006784 0.000004722 14 6 -0.000007691 0.000008781 0.000001743 15 1 0.000003559 0.000000951 -0.000001462 16 1 0.000003102 -0.000002360 0.000000026 17 6 0.000006347 0.000003138 0.000002093 18 1 0.000001446 0.000001726 -0.000003412 19 1 -0.000001833 -0.000001599 0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015259 RMS 0.000005316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011527 RMS 0.000002840 Search for a local minimum. Step number 28 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 DE= -3.80D-08 DEPred=-3.24D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 5.24D-03 DXMaxT set to 1.92D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00042 0.00340 0.00973 0.01718 0.01786 Eigenvalues --- 0.02016 0.02102 0.02153 0.02170 0.02202 Eigenvalues --- 0.02431 0.03719 0.04753 0.05381 0.07221 Eigenvalues --- 0.08150 0.09652 0.11083 0.11729 0.11906 Eigenvalues --- 0.14437 0.15631 0.15998 0.16001 0.16046 Eigenvalues --- 0.17691 0.21190 0.22001 0.22652 0.23364 Eigenvalues --- 0.24353 0.27210 0.30738 0.33381 0.33653 Eigenvalues --- 0.33685 0.33761 0.33805 0.35497 0.36733 Eigenvalues --- 0.37211 0.37873 0.38978 0.39941 0.40628 Eigenvalues --- 0.43403 0.44975 0.46398 0.48543 0.52315 Eigenvalues --- 0.61040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.61524805D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.27438 -0.28511 -0.03438 0.06225 -0.01713 Iteration 1 RMS(Cart)= 0.00014926 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65463 -0.00001 -0.00001 -0.00001 -0.00003 2.65460 R2 2.66246 0.00000 0.00000 0.00000 0.00000 2.66246 R3 2.81653 0.00000 0.00000 -0.00001 -0.00001 2.81652 R4 2.65766 0.00000 0.00000 0.00001 0.00001 2.65767 R5 2.84449 0.00000 0.00001 0.00001 0.00002 2.84450 R6 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R7 2.63293 -0.00001 -0.00001 -0.00001 -0.00002 2.63291 R8 2.63335 -0.00001 -0.00001 -0.00001 -0.00002 2.63334 R9 2.05950 0.00000 0.00000 0.00000 -0.00001 2.05949 R10 2.64562 0.00000 0.00000 0.00001 0.00001 2.64563 R11 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R13 3.18852 -0.00001 -0.00001 -0.00004 -0.00004 3.18848 R14 2.69687 0.00001 0.00000 0.00003 0.00003 2.69690 R15 2.76652 0.00001 0.00001 0.00001 0.00002 2.76653 R16 3.44486 0.00001 -0.00003 0.00003 0.00001 3.44487 R17 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 R18 2.10125 0.00000 0.00000 0.00000 -0.00001 2.10124 R19 2.09679 0.00000 0.00001 0.00000 0.00001 2.09680 R20 2.09410 0.00000 0.00000 -0.00001 -0.00001 2.09410 A1 2.08044 0.00000 0.00001 0.00000 0.00001 2.08045 A2 2.14552 0.00000 -0.00003 -0.00001 -0.00004 2.14548 A3 2.05705 0.00000 0.00002 0.00001 0.00003 2.05708 A4 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A5 2.16002 0.00000 0.00001 0.00002 0.00003 2.16005 A6 2.03655 0.00000 -0.00002 -0.00002 -0.00003 2.03652 A7 2.08777 0.00000 0.00000 -0.00001 -0.00001 2.08775 A8 2.10869 0.00000 -0.00001 0.00000 -0.00001 2.10868 A9 2.08673 0.00000 0.00001 0.00001 0.00002 2.08675 A10 2.10884 0.00000 -0.00001 0.00000 -0.00001 2.10883 A11 2.08852 0.00000 0.00001 0.00000 0.00001 2.08853 A12 2.08582 0.00000 0.00000 0.00001 0.00001 2.08582 A13 2.08944 0.00000 0.00000 0.00000 0.00001 2.08945 A14 2.09729 0.00000 0.00000 0.00001 0.00001 2.09730 A15 2.09645 0.00000 -0.00001 -0.00001 -0.00001 2.09643 A16 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A17 2.09567 0.00000 0.00000 0.00001 0.00001 2.09568 A18 2.09482 0.00000 -0.00001 -0.00001 -0.00001 2.09480 A19 2.05605 0.00000 -0.00006 0.00005 -0.00001 2.05604 A20 1.91648 0.00000 -0.00005 0.00000 -0.00005 1.91643 A21 1.69659 0.00000 0.00000 0.00000 0.00001 1.69659 A22 1.87767 0.00000 -0.00001 0.00000 -0.00001 1.87766 A23 2.00155 0.00000 0.00001 0.00003 0.00004 2.00159 A24 1.95187 0.00000 -0.00002 -0.00003 -0.00004 1.95183 A25 1.92877 0.00000 -0.00002 0.00000 -0.00002 1.92875 A26 1.88237 0.00000 -0.00001 -0.00003 -0.00004 1.88234 A27 1.90890 0.00000 0.00003 0.00002 0.00005 1.90895 A28 1.98431 0.00000 -0.00003 -0.00003 -0.00005 1.98425 A29 1.91350 0.00000 -0.00003 0.00001 -0.00002 1.91348 A30 1.93640 0.00000 0.00004 0.00001 0.00005 1.93645 A31 1.87500 0.00000 0.00003 0.00001 0.00004 1.87504 A32 1.89561 0.00000 0.00000 -0.00001 -0.00001 1.89560 A33 1.85349 0.00000 -0.00001 0.00002 0.00000 1.85350 A34 3.95343 0.00000 -0.00001 0.00000 -0.00001 3.95342 A35 2.02024 0.00000 0.00000 0.00002 0.00002 2.02026 D1 -0.00158 0.00000 -0.00001 -0.00002 -0.00003 -0.00161 D2 -3.11332 0.00000 0.00000 -0.00003 -0.00003 -3.11335 D3 -3.12235 0.00000 0.00002 -0.00003 -0.00001 -3.12235 D4 0.04910 0.00000 0.00004 -0.00005 -0.00001 0.04909 D5 3.13864 0.00000 0.00000 0.00000 -0.00001 3.13863 D6 0.00009 0.00000 -0.00001 0.00003 0.00002 0.00011 D7 -0.02272 0.00000 -0.00004 0.00001 -0.00003 -0.02275 D8 3.12191 0.00000 -0.00005 0.00005 0.00000 3.12191 D9 -0.40448 0.00000 -0.00010 -0.00011 -0.00021 -0.40469 D10 1.69438 0.00000 -0.00009 -0.00011 -0.00021 1.69417 D11 -2.54708 0.00000 -0.00010 -0.00008 -0.00019 -2.54727 D12 2.75767 0.00000 -0.00006 -0.00012 -0.00019 2.75748 D13 -1.42665 0.00000 -0.00006 -0.00013 -0.00019 -1.42684 D14 0.61507 0.00000 -0.00007 -0.00010 -0.00017 0.61490 D15 0.00327 0.00000 0.00003 -0.00002 0.00001 0.00328 D16 -3.13610 0.00000 0.00002 0.00002 0.00004 -3.13606 D17 3.11708 0.00000 0.00002 0.00000 0.00002 3.11710 D18 -0.02229 0.00000 0.00001 0.00004 0.00005 -0.02224 D19 -0.23509 0.00000 0.00000 0.00024 0.00024 -0.23485 D20 -2.25533 0.00000 0.00000 0.00023 0.00022 -2.25511 D21 1.89681 0.00000 -0.00002 0.00022 0.00020 1.89701 D22 2.93557 0.00000 0.00001 0.00022 0.00024 2.93581 D23 0.91533 0.00000 0.00001 0.00021 0.00022 0.91555 D24 -1.21571 0.00000 -0.00001 0.00020 0.00020 -1.21552 D25 -0.00024 0.00000 0.00002 -0.00002 0.00000 -0.00024 D26 3.13923 0.00000 0.00003 -0.00003 0.00001 3.13924 D27 -3.13879 0.00000 0.00001 0.00002 0.00003 -3.13876 D28 0.00068 0.00000 0.00002 0.00001 0.00003 0.00071 D29 -0.00342 0.00000 -0.00002 0.00003 0.00001 -0.00341 D30 3.14082 0.00000 -0.00002 0.00004 0.00002 3.14084 D31 3.13595 0.00000 -0.00001 -0.00001 -0.00002 3.13593 D32 -0.00299 0.00000 -0.00001 0.00000 -0.00001 -0.00300 D33 0.00189 0.00000 0.00000 -0.00001 -0.00002 0.00187 D34 -3.13758 0.00000 -0.00002 0.00000 -0.00002 -3.13760 D35 3.14083 0.00000 0.00000 -0.00002 -0.00003 3.14080 D36 0.00136 0.00000 -0.00001 -0.00002 -0.00003 0.00133 D37 0.88439 0.00000 -0.00008 0.00008 0.00000 0.88439 D38 -1.06453 0.00000 -0.00007 0.00008 0.00002 -1.06451 D39 0.84777 0.00000 0.00000 -0.00024 -0.00023 0.84753 D40 -1.30912 0.00000 0.00003 -0.00023 -0.00020 -1.30932 D41 0.79627 0.00000 0.00013 0.00009 0.00022 0.79649 D42 -1.32418 0.00000 0.00015 0.00009 0.00025 -1.32393 D43 2.96112 0.00000 0.00015 0.00008 0.00023 2.96135 D44 -1.18425 0.00000 0.00018 0.00010 0.00027 -1.18398 D45 2.97849 0.00000 0.00020 0.00010 0.00030 2.97879 D46 0.98061 0.00000 0.00020 0.00008 0.00029 0.98089 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000622 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-2.342616D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4048 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4089 -DE/DX = 0.0 ! ! R3 R(1,17) 1.4904 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,14) 1.5052 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0888 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3933 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0898 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0888 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6873 -DE/DX = 0.0 ! ! R14 R(11,14) 1.4271 -DE/DX = 0.0 ! ! R15 R(12,13) 1.464 -DE/DX = 0.0 ! ! R16 R(12,17) 1.8229 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1111 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1119 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1096 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1082 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.2003 -DE/DX = 0.0 ! ! A2 A(2,1,17) 122.929 -DE/DX = 0.0 ! ! A3 A(4,1,17) 117.8604 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.5333 -DE/DX = 0.0 ! ! A5 A(1,2,14) 123.7601 -DE/DX = 0.0 ! ! A6 A(5,2,14) 116.6859 -DE/DX = 0.0 ! ! A7 A(1,4,3) 119.6202 -DE/DX = 0.0 ! ! A8 A(1,4,7) 120.8189 -DE/DX = 0.0 ! ! A9 A(3,4,7) 119.5607 -DE/DX = 0.0 ! ! A10 A(2,5,6) 120.8279 -DE/DX = 0.0 ! ! A11 A(2,5,8) 119.6636 -DE/DX = 0.0 ! ! A12 A(6,5,8) 119.5085 -DE/DX = 0.0 ! ! A13 A(5,6,7) 119.7163 -DE/DX = 0.0 ! ! A14 A(5,6,9) 120.166 -DE/DX = 0.0 ! ! A15 A(7,6,9) 120.1175 -DE/DX = 0.0 ! ! A16 A(4,7,6) 119.903 -DE/DX = 0.0 ! ! A17 A(4,7,10) 120.0728 -DE/DX = 0.0 ! ! A18 A(6,7,10) 120.0241 -DE/DX = 0.0 ! ! A19 A(12,11,14) 117.803 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.8065 -DE/DX = 0.0 ! ! A21 A(11,12,17) 97.2072 -DE/DX = 0.0 ! ! A22 A(13,12,17) 107.5825 -DE/DX = 0.0 ! ! A23 A(2,14,11) 114.6804 -DE/DX = 0.0 ! ! A24 A(2,14,15) 111.8342 -DE/DX = 0.0 ! ! A25 A(2,14,16) 110.5103 -DE/DX = 0.0 ! ! A26 A(11,14,16) 107.8521 -DE/DX = 0.0 ! ! A27 A(15,14,16) 109.3717 -DE/DX = 0.0 ! ! A28 A(1,17,12) 113.6923 -DE/DX = 0.0 ! ! A29 A(1,17,18) 109.6354 -DE/DX = 0.0 ! ! A30 A(1,17,19) 110.9478 -DE/DX = 0.0 ! ! A31 A(12,17,18) 107.4298 -DE/DX = 0.0 ! ! A32 A(12,17,19) 108.6103 -DE/DX = 0.0 ! ! A33 A(18,17,19) 106.1974 -DE/DX = 0.0 ! ! A34 L(11,14,15,2,-1) 226.5146 -DE/DX = 0.0 ! ! A35 L(11,14,15,2,-2) 115.7512 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -0.0904 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -178.3799 -DE/DX = 0.0 ! ! D3 D(17,1,2,5) -178.8972 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) 2.8132 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 179.831 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 0.0052 -DE/DX = 0.0 ! ! D7 D(17,1,4,3) -1.3018 -DE/DX = 0.0 ! ! D8 D(17,1,4,7) 178.8725 -DE/DX = 0.0 ! ! D9 D(2,1,17,12) -23.1751 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 97.0807 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) -145.9372 -DE/DX = 0.0 ! ! D12 D(4,1,17,12) 158.003 -DE/DX = 0.0 ! ! D13 D(4,1,17,18) -81.7412 -DE/DX = 0.0 ! ! D14 D(4,1,17,19) 35.2409 -DE/DX = 0.0 ! ! D15 D(1,2,5,6) 0.1873 -DE/DX = 0.0 ! ! D16 D(1,2,5,8) -179.6853 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 178.5957 -DE/DX = 0.0 ! ! D18 D(14,2,5,8) -1.2769 -DE/DX = 0.0 ! ! D19 D(1,2,14,11) -13.4698 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) -129.221 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) 108.6791 -DE/DX = 0.0 ! ! D22 D(5,2,14,11) 168.1959 -DE/DX = 0.0 ! ! D23 D(5,2,14,15) 52.4447 -DE/DX = 0.0 ! ! D24 D(5,2,14,16) -69.6552 -DE/DX = 0.0 ! ! D25 D(1,4,7,6) -0.0138 -DE/DX = 0.0 ! ! D26 D(1,4,7,10) 179.8646 -DE/DX = 0.0 ! ! D27 D(3,4,7,6) -179.8396 -DE/DX = 0.0 ! ! D28 D(3,4,7,10) 0.0388 -DE/DX = 0.0 ! ! D29 D(2,5,6,7) -0.1961 -DE/DX = 0.0 ! ! D30 D(2,5,6,9) 179.956 -DE/DX = 0.0 ! ! D31 D(8,5,6,7) 179.6767 -DE/DX = 0.0 ! ! D32 D(8,5,6,9) -0.1712 -DE/DX = 0.0 ! ! D33 D(5,6,7,4) 0.1083 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) -179.7701 -DE/DX = 0.0 ! ! D35 D(9,6,7,4) 179.9563 -DE/DX = 0.0 ! ! D36 D(9,6,7,10) 0.0779 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) 50.6717 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) -60.9929 -DE/DX = 0.0 ! ! D39 D(12,11,14,2) 48.5736 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -75.0068 -DE/DX = 0.0 ! ! D41 D(11,12,17,1) 45.6228 -DE/DX = 0.0 ! ! D42 D(11,12,17,18) -75.8697 -DE/DX = 0.0 ! ! D43 D(11,12,17,19) 169.6599 -DE/DX = 0.0 ! ! D44 D(13,12,17,1) -67.8524 -DE/DX = 0.0 ! ! D45 D(13,12,17,18) 170.655 -DE/DX = 0.0 ! ! D46 D(13,12,17,19) 56.1847 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.227257 0.262096 0.430257 2 6 0 -4.203707 1.271697 0.405327 3 1 0 -1.111070 -0.158141 0.609667 4 6 0 -1.873311 0.619049 0.586636 5 6 0 -3.814038 2.616440 0.538390 6 6 0 -2.471980 2.959332 0.690623 7 6 0 -1.497505 1.954458 0.715870 8 1 0 -4.570311 3.401048 0.524507 9 1 0 -2.182423 4.003458 0.791974 10 1 0 -0.447815 2.216452 0.838326 11 8 0 -6.013197 -0.325375 -0.115710 12 16 0 -5.273448 -1.599222 0.707119 13 8 0 -5.422569 -1.410126 2.151153 14 6 0 -5.679717 1.004925 0.278965 15 1 0 -6.141718 1.612066 -0.528765 16 1 0 -6.197323 1.215133 1.240364 17 6 0 -3.552594 -1.183786 0.272146 18 1 0 -3.393613 -1.488536 -0.782842 19 1 0 -2.872410 -1.811826 0.881174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404767 0.000000 3 H 2.164956 3.413297 0.000000 4 C 1.408914 2.426844 1.088837 0.000000 5 C 2.428774 1.406372 3.874200 2.785377 0.000000 6 C 2.813062 2.434828 3.402539 2.417880 1.393510 7 C 2.436741 2.808226 2.150276 1.393287 2.415791 8 H 3.415509 2.163964 4.964014 3.875202 1.089840 9 H 3.901321 3.420176 4.301156 3.404694 2.156454 10 H 3.422181 3.897021 2.476062 2.155709 3.403147 11 O 2.899080 2.469083 4.958325 4.303938 3.730740 12 S 2.779938 3.078571 4.405860 4.061548 4.464320 13 O 3.252261 3.424282 4.746859 4.377499 4.626187 14 C 2.566953 1.505237 4.725953 3.838267 2.478919 15 H 3.352048 2.178133 5.453171 4.522112 2.750578 16 H 3.222708 2.162173 5.306000 4.413588 2.852451 17 C 1.490442 2.543832 2.669627 2.483769 3.818502 18 H 2.136351 3.112376 2.986475 2.937465 4.332810 19 H 2.151836 3.392182 2.431195 2.644638 4.540233 6 7 8 9 10 6 C 0.000000 7 C 1.400004 0.000000 8 H 2.150745 3.401674 0.000000 9 H 1.088262 2.161783 2.477185 0.000000 10 H 2.161233 1.088800 4.300782 2.490864 0.000000 11 O 4.896906 5.126465 4.046977 5.851284 6.192297 12 S 5.350599 5.185216 5.052767 6.399349 6.153317 13 O 5.470949 5.365313 5.149730 6.453898 6.294740 14 C 3.778723 4.310847 2.651882 4.635240 5.399396 15 H 4.094998 4.820276 2.603681 4.810314 5.886828 16 H 4.150015 4.786438 2.817418 4.908690 5.849882 17 C 4.302125 3.777414 4.703205 5.390278 4.639163 18 H 4.775357 4.206610 5.196327 5.840293 5.003283 19 H 4.791723 4.012803 5.494010 5.856755 4.701864 11 12 13 14 15 11 O 0.000000 12 S 1.687295 0.000000 13 O 2.581510 1.463977 0.000000 14 C 1.427121 2.670197 3.066542 0.000000 15 H 1.985147 3.548756 4.102776 1.111077 0.000000 16 H 2.060584 3.009733 2.884747 1.111931 1.813964 17 C 2.634743 1.822944 2.660583 3.052074 3.893816 18 H 2.942827 2.401252 3.568072 3.545569 4.150948 19 H 3.614949 2.416708 2.877068 4.022153 4.939568 16 17 18 19 16 H 0.000000 17 C 3.699575 0.000000 18 H 4.389076 1.109571 0.000000 19 H 4.510715 1.108152 1.773448 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559144 -0.652357 -0.244028 2 6 0 0.662859 0.741157 -0.100040 3 1 0 1.645924 -2.524748 -0.234361 4 6 0 1.718905 -1.443705 -0.126722 5 6 0 1.918111 1.319733 0.159722 6 6 0 3.059673 0.528472 0.272027 7 6 0 2.958151 -0.860501 0.128995 8 1 0 2.000175 2.400141 0.276921 9 1 0 4.025752 0.987614 0.472515 10 1 0 3.846251 -1.483857 0.219503 11 8 0 -1.707521 1.098855 -0.691413 12 16 0 -2.201821 -0.385599 -0.059728 13 8 0 -2.225641 -0.319262 1.402551 14 6 0 -0.512285 1.679141 -0.170496 15 1 0 -0.330648 2.516733 -0.877560 16 1 0 -0.743661 2.090104 0.836463 17 6 0 -0.727529 -1.342383 -0.543621 18 1 0 -0.800973 -1.537630 -1.633406 19 1 0 -0.770553 -2.332859 -0.048539 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489256 0.7368844 0.6155535 ********************************************************************** 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 -- -1.16459 -1.10358 -1.06585 -1.00319 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09007 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.896930 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.092846 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.847929 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201241 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142141 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158020 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 4.119034 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852360 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850818 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854401 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572243 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784073 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.691587 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019437 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844777 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852905 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.606987 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805162 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.807110 Mulliken charges: 1 1 C 0.103070 2 C -0.092846 3 H 0.152071 4 C -0.201241 5 C -0.142141 6 C -0.158020 7 C -0.119034 8 H 0.147640 9 H 0.149182 10 H 0.145599 11 O -0.572243 12 S 1.215927 13 O -0.691587 14 C -0.019437 15 H 0.155223 16 H 0.147095 17 C -0.606987 18 H 0.194838 19 H 0.192890 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.103070 2 C -0.092846 4 C -0.049169 5 C 0.005499 6 C -0.008838 7 C 0.026565 11 O -0.572243 12 S 1.215927 13 O -0.691587 14 C 0.282882 17 C -0.219259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4441 Y= -0.9229 Z= -2.6666 Tot= 3.1698 N-N= 3.431196993215D+02 E-N=-6.145699752670D+02 KE=-3.440779185201D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|C8H8O2S1|ZL8215|29-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.2272568973,0.2620961524,0.4302573974|C,-4.2037 073943,1.2716969425,0.405326707|H,-1.1110698692,-0.1581414812,0.609667 0359|C,-1.873310752,0.6190488016,0.5866355075|C,-3.8140384413,2.616440 3128,0.5383896318|C,-2.4719799598,2.959332108,0.6906226299|C,-1.497504 9194,1.9544579002,0.7158697107|H,-4.5703113808,3.4010482484,0.52450652 5|H,-2.1824229187,4.00345825,0.7919740191|H,-0.4478152607,2.2164519294 ,0.8383259532|O,-6.0131971918,-0.3253749951,-0.1157098333|S,-5.2734476 842,-1.5992222888,0.707118665|O,-5.4225691519,-1.4101255045,2.15115279 34|C,-5.6797173664,1.0049250959,0.2789653493|H,-6.1417177621,1.6120657 298,-0.528764663|H,-6.1973233085,1.2151333656,1.2403644119|C,-3.552594 2807,-1.1837859253,0.2721461023|H,-3.3936129284,-1.4885360333,-0.78284 19706|H,-2.8724104525,-1.8118264483,0.8811744772||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.0780083|RMSD=5.179e-009|RMSF=5.316e-006|Dipole=0. 7084646,0.0675012,-1.024091|PG=C01 [X(C8H8O2S1)]||@ TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Job cpu time: 0 days 0 hours 15 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 14:15:06 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.2272568973,0.2620961524,0.4302573974 C,0,-4.2037073943,1.2716969425,0.405326707 H,0,-1.1110698692,-0.1581414812,0.6096670359 C,0,-1.873310752,0.6190488016,0.5866355075 C,0,-3.8140384413,2.6164403128,0.5383896318 C,0,-2.4719799598,2.959332108,0.6906226299 C,0,-1.4975049194,1.9544579002,0.7158697107 H,0,-4.5703113808,3.4010482484,0.524506525 H,0,-2.1824229187,4.00345825,0.7919740191 H,0,-0.4478152607,2.2164519294,0.8383259532 O,0,-6.0131971918,-0.3253749951,-0.1157098333 S,0,-5.2734476842,-1.5992222888,0.707118665 O,0,-5.4225691519,-1.4101255045,2.1511527934 C,0,-5.6797173664,1.0049250959,0.2789653493 H,0,-6.1417177621,1.6120657298,-0.528764663 H,0,-6.1973233085,1.2151333656,1.2403644119 C,0,-3.5525942807,-1.1837859253,0.2721461023 H,0,-3.3936129284,-1.4885360333,-0.7828419706 H,0,-2.8724104525,-1.8118264483,0.8811744772 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4048 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4089 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.4904 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4064 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.5052 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0888 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3933 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0898 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6873 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.4271 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.464 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.8229 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1111 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1119 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1096 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1082 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.2003 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 122.929 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 117.8604 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.5333 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 123.7601 calculate D2E/DX2 analytically ! ! A6 A(5,2,14) 116.6859 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 119.6202 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 120.8189 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 119.5607 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 120.8279 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 119.6636 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 119.5085 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 119.7163 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 120.166 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 120.1175 calculate D2E/DX2 analytically ! ! A16 A(4,7,6) 119.903 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 120.0728 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 120.0241 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 117.803 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 109.8065 calculate D2E/DX2 analytically ! ! A21 A(11,12,17) 97.2072 calculate D2E/DX2 analytically ! ! A22 A(13,12,17) 107.5825 calculate D2E/DX2 analytically ! ! A23 A(2,14,11) 114.6804 calculate D2E/DX2 analytically ! ! A24 A(2,14,15) 111.8342 calculate D2E/DX2 analytically ! ! A25 A(2,14,16) 110.5103 calculate D2E/DX2 analytically ! ! A26 A(11,14,16) 107.8521 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 109.3717 calculate D2E/DX2 analytically ! ! A28 A(1,17,12) 113.6923 calculate D2E/DX2 analytically ! ! A29 A(1,17,18) 109.6354 calculate D2E/DX2 analytically ! ! A30 A(1,17,19) 110.9478 calculate D2E/DX2 analytically ! ! A31 A(12,17,18) 107.4298 calculate D2E/DX2 analytically ! ! A32 A(12,17,19) 108.6103 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 106.1974 calculate D2E/DX2 analytically ! ! A34 L(11,14,15,2,-1) 226.5146 calculate D2E/DX2 analytically ! ! A35 L(11,14,15,2,-2) 115.7512 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -0.0904 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -178.3799 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,5) -178.8972 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) 2.8132 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 179.831 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 0.0052 calculate D2E/DX2 analytically ! ! D7 D(17,1,4,3) -1.3018 calculate D2E/DX2 analytically ! ! D8 D(17,1,4,7) 178.8725 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,12) -23.1751 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) 97.0807 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,19) -145.9372 calculate D2E/DX2 analytically ! ! D12 D(4,1,17,12) 158.003 calculate D2E/DX2 analytically ! ! D13 D(4,1,17,18) -81.7412 calculate D2E/DX2 analytically ! ! D14 D(4,1,17,19) 35.2409 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,6) 0.1873 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,8) -179.6853 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 178.5957 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,8) -1.2769 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,11) -13.4698 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) -129.221 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) 108.6791 calculate D2E/DX2 analytically ! ! D22 D(5,2,14,11) 168.1959 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,15) 52.4447 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,16) -69.6552 calculate D2E/DX2 analytically ! ! D25 D(1,4,7,6) -0.0138 calculate D2E/DX2 analytically ! ! D26 D(1,4,7,10) 179.8646 calculate D2E/DX2 analytically ! ! D27 D(3,4,7,6) -179.8396 calculate D2E/DX2 analytically ! ! D28 D(3,4,7,10) 0.0388 calculate D2E/DX2 analytically ! ! D29 D(2,5,6,7) -0.1961 calculate D2E/DX2 analytically ! ! D30 D(2,5,6,9) 179.956 calculate D2E/DX2 analytically ! ! D31 D(8,5,6,7) 179.6767 calculate D2E/DX2 analytically ! ! D32 D(8,5,6,9) -0.1712 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,4) 0.1083 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,10) -179.7701 calculate D2E/DX2 analytically ! ! D35 D(9,6,7,4) 179.9563 calculate D2E/DX2 analytically ! ! D36 D(9,6,7,10) 0.0779 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,13) 50.6717 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,17) -60.9929 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,2) 48.5736 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -75.0068 calculate D2E/DX2 analytically ! ! D41 D(11,12,17,1) 45.6228 calculate D2E/DX2 analytically ! ! D42 D(11,12,17,18) -75.8697 calculate D2E/DX2 analytically ! ! D43 D(11,12,17,19) 169.6599 calculate D2E/DX2 analytically ! ! D44 D(13,12,17,1) -67.8524 calculate D2E/DX2 analytically ! ! D45 D(13,12,17,18) 170.655 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,19) 56.1847 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.227257 0.262096 0.430257 2 6 0 -4.203707 1.271697 0.405327 3 1 0 -1.111070 -0.158141 0.609667 4 6 0 -1.873311 0.619049 0.586636 5 6 0 -3.814038 2.616440 0.538390 6 6 0 -2.471980 2.959332 0.690623 7 6 0 -1.497505 1.954458 0.715870 8 1 0 -4.570311 3.401048 0.524507 9 1 0 -2.182423 4.003458 0.791974 10 1 0 -0.447815 2.216452 0.838326 11 8 0 -6.013197 -0.325375 -0.115710 12 16 0 -5.273448 -1.599222 0.707119 13 8 0 -5.422569 -1.410126 2.151153 14 6 0 -5.679717 1.004925 0.278965 15 1 0 -6.141718 1.612066 -0.528765 16 1 0 -6.197323 1.215133 1.240364 17 6 0 -3.552594 -1.183786 0.272146 18 1 0 -3.393613 -1.488536 -0.782842 19 1 0 -2.872410 -1.811826 0.881174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404767 0.000000 3 H 2.164956 3.413297 0.000000 4 C 1.408914 2.426844 1.088837 0.000000 5 C 2.428774 1.406372 3.874200 2.785377 0.000000 6 C 2.813062 2.434828 3.402539 2.417880 1.393510 7 C 2.436741 2.808226 2.150276 1.393287 2.415791 8 H 3.415509 2.163964 4.964014 3.875202 1.089840 9 H 3.901321 3.420176 4.301156 3.404694 2.156454 10 H 3.422181 3.897021 2.476062 2.155709 3.403147 11 O 2.899080 2.469083 4.958325 4.303938 3.730740 12 S 2.779938 3.078571 4.405860 4.061548 4.464320 13 O 3.252261 3.424282 4.746859 4.377499 4.626187 14 C 2.566953 1.505237 4.725953 3.838267 2.478919 15 H 3.352048 2.178133 5.453171 4.522112 2.750578 16 H 3.222708 2.162173 5.306000 4.413588 2.852451 17 C 1.490442 2.543832 2.669627 2.483769 3.818502 18 H 2.136351 3.112376 2.986475 2.937465 4.332810 19 H 2.151836 3.392182 2.431195 2.644638 4.540233 6 7 8 9 10 6 C 0.000000 7 C 1.400004 0.000000 8 H 2.150745 3.401674 0.000000 9 H 1.088262 2.161783 2.477185 0.000000 10 H 2.161233 1.088800 4.300782 2.490864 0.000000 11 O 4.896906 5.126465 4.046977 5.851284 6.192297 12 S 5.350599 5.185216 5.052767 6.399349 6.153317 13 O 5.470949 5.365313 5.149730 6.453898 6.294740 14 C 3.778723 4.310847 2.651882 4.635240 5.399396 15 H 4.094998 4.820276 2.603681 4.810314 5.886828 16 H 4.150015 4.786438 2.817418 4.908690 5.849882 17 C 4.302125 3.777414 4.703205 5.390278 4.639163 18 H 4.775357 4.206610 5.196327 5.840293 5.003283 19 H 4.791723 4.012803 5.494010 5.856755 4.701864 11 12 13 14 15 11 O 0.000000 12 S 1.687295 0.000000 13 O 2.581510 1.463977 0.000000 14 C 1.427121 2.670197 3.066542 0.000000 15 H 1.985147 3.548756 4.102776 1.111077 0.000000 16 H 2.060584 3.009733 2.884747 1.111931 1.813964 17 C 2.634743 1.822944 2.660583 3.052074 3.893816 18 H 2.942827 2.401252 3.568072 3.545569 4.150948 19 H 3.614949 2.416708 2.877068 4.022153 4.939568 16 17 18 19 16 H 0.000000 17 C 3.699575 0.000000 18 H 4.389076 1.109571 0.000000 19 H 4.510715 1.108152 1.773448 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559144 -0.652357 -0.244028 2 6 0 0.662859 0.741157 -0.100040 3 1 0 1.645924 -2.524748 -0.234361 4 6 0 1.718905 -1.443705 -0.126722 5 6 0 1.918111 1.319733 0.159722 6 6 0 3.059673 0.528472 0.272027 7 6 0 2.958151 -0.860501 0.128995 8 1 0 2.000175 2.400141 0.276921 9 1 0 4.025752 0.987614 0.472515 10 1 0 3.846251 -1.483857 0.219503 11 8 0 -1.707521 1.098855 -0.691413 12 16 0 -2.201821 -0.385599 -0.059728 13 8 0 -2.225641 -0.319262 1.402551 14 6 0 -0.512285 1.679141 -0.170496 15 1 0 -0.330648 2.516733 -0.877560 16 1 0 -0.743661 2.090104 0.836463 17 6 0 -0.727529 -1.342383 -0.543621 18 1 0 -0.800973 -1.537630 -1.633406 19 1 0 -0.770553 -2.332859 -0.048539 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489256 0.7368844 0.6155535 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 343.1196993215 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_ENDO_product_min_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082671358E-01 A.U. after 2 cycles NFock= 1 Conv=0.59D-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=2.54D-01 Max=2.86D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16459 -1.10358 -1.06585 -1.00319 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09007 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.896930 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.092846 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.847929 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201241 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142141 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158020 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 4.119034 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852360 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850818 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854401 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572243 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784073 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.691587 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019437 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844777 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852905 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.606987 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805162 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.807110 Mulliken charges: 1 1 C 0.103070 2 C -0.092846 3 H 0.152071 4 C -0.201241 5 C -0.142141 6 C -0.158020 7 C -0.119034 8 H 0.147640 9 H 0.149182 10 H 0.145599 11 O -0.572243 12 S 1.215927 13 O -0.691587 14 C -0.019437 15 H 0.155223 16 H 0.147095 17 C -0.606987 18 H 0.194838 19 H 0.192890 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.103070 2 C -0.092846 4 C -0.049169 5 C 0.005499 6 C -0.008838 7 C 0.026565 11 O -0.572243 12 S 1.215927 13 O -0.691587 14 C 0.282882 17 C -0.219259 APT charges: 1 1 C 0.192403 2 C -0.109849 3 H 0.178505 4 C -0.242714 5 C -0.124390 6 C -0.241858 7 C -0.133464 8 H 0.170478 9 H 0.188378 10 H 0.180705 11 O -0.781145 12 S 1.564446 13 O -0.775243 14 C 0.083876 15 H 0.131722 16 H 0.113371 17 C -0.813857 18 H 0.200784 19 H 0.217865 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.192403 2 C -0.109849 4 C -0.064210 5 C 0.046087 6 C -0.053480 7 C 0.047241 11 O -0.781145 12 S 1.564446 13 O -0.775243 14 C 0.328969 17 C -0.395208 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4441 Y= -0.9229 Z= -2.6666 Tot= 3.1698 N-N= 3.431196993215D+02 E-N=-6.145699752543D+02 KE=-3.440779185163D+01 Exact polarizability: 119.854 -0.594 102.531 1.165 0.673 50.085 Approx polarizability: 87.930 0.842 93.854 2.983 0.604 44.286 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.9791 -0.5057 -0.0969 0.2324 1.0010 1.5982 Low frequencies --- 27.8315 97.2336 141.3180 Diagonal vibrational polarizability: 185.4912603 49.0345191 59.1894966 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 -- 27.8314 97.2336 141.3180 Red. masses -- 4.1160 5.3647 2.9705 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7033 9.0843 11.3869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.09 0.01 0.03 0.05 -0.03 -0.01 0.03 2 6 -0.02 0.01 -0.09 0.05 0.04 -0.08 -0.03 -0.01 0.02 3 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.21 4 6 -0.05 -0.01 0.02 -0.04 -0.01 0.22 -0.04 -0.02 0.12 5 6 -0.04 -0.01 0.03 0.09 0.03 -0.24 -0.02 0.01 -0.09 6 6 -0.06 -0.03 0.14 0.06 0.00 -0.14 -0.02 0.01 -0.09 7 6 -0.07 -0.03 0.13 -0.01 -0.02 0.14 -0.04 0.00 0.07 8 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 9 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 10 1 -0.09 -0.04 0.22 -0.05 -0.05 0.28 -0.05 -0.01 0.15 11 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 12 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 13 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.18 0.11 -0.03 14 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 15 1 -0.01 -0.11 -0.37 0.00 0.03 -0.04 -0.10 0.19 0.50 16 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 17 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 18 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 19 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 4 5 6 A A A Frequencies -- 225.4957 254.8566 294.3844 Red. masses -- 3.1021 3.3817 7.3342 Frc consts -- 0.0929 0.1294 0.3745 IR Inten -- 5.3585 3.3156 19.6098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 0.08 -0.19 -0.01 2 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 3 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 0.27 -0.09 0.12 4 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 0.16 -0.08 0.05 5 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 6 6 0.02 0.01 -0.16 -0.06 0.01 0.01 -0.02 0.07 -0.02 7 6 0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 0.06 0.00 8 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 9 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 10 1 0.05 0.03 -0.38 -0.04 0.02 0.00 0.19 0.16 -0.01 11 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 12 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 13 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 14 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 15 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.08 -0.23 -0.21 16 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 17 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 0.04 -0.08 -0.09 18 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 19 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 -0.06 -0.11 -0.17 7 8 9 A A A Frequencies -- 338.9610 393.0092 410.1013 Red. masses -- 5.8844 9.0063 2.4853 Frc consts -- 0.3983 0.8196 0.2463 IR Inten -- 20.3439 26.2940 12.1228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.22 0.02 -0.09 -0.05 -0.13 -0.03 -0.03 0.18 2 6 0.01 0.21 0.03 -0.12 -0.04 0.00 -0.05 -0.03 0.20 3 1 -0.32 0.06 -0.03 -0.10 -0.06 0.08 0.09 0.04 -0.55 4 6 -0.15 0.05 -0.01 -0.13 -0.05 0.00 0.02 0.00 -0.16 5 6 0.11 0.02 0.02 -0.20 0.03 0.02 0.00 0.01 -0.15 6 6 0.02 -0.14 -0.01 -0.20 0.05 -0.11 -0.03 0.00 0.03 7 6 -0.09 -0.14 -0.02 -0.19 0.04 0.02 -0.02 0.00 0.06 8 1 0.28 0.01 0.05 -0.25 0.03 0.11 0.06 0.05 -0.54 9 1 0.08 -0.26 -0.02 -0.18 0.07 -0.24 -0.03 0.01 0.05 10 1 -0.16 -0.24 -0.04 -0.17 0.08 0.13 -0.02 0.00 0.12 11 8 -0.10 -0.02 0.16 0.25 0.01 0.01 0.02 0.00 0.00 12 16 0.07 -0.19 -0.06 0.31 -0.01 0.07 0.01 0.00 -0.01 13 8 0.02 0.16 -0.08 -0.22 0.02 0.04 0.01 0.00 -0.01 14 6 -0.07 0.13 -0.01 0.09 0.17 0.05 0.01 0.03 0.00 15 1 -0.20 0.02 -0.18 0.16 0.14 0.03 0.12 -0.14 -0.17 16 1 -0.04 0.26 -0.07 0.09 0.24 0.01 -0.05 0.26 -0.12 17 6 0.10 0.00 0.05 0.02 -0.20 -0.10 0.00 0.00 0.00 18 1 0.18 -0.19 0.08 -0.12 -0.14 -0.10 0.11 0.19 -0.05 19 1 0.26 0.04 0.18 0.07 -0.24 -0.19 -0.06 -0.08 -0.18 10 11 12 A A A Frequencies -- 437.0421 454.8188 568.7193 Red. masses -- 6.2531 2.7002 6.2540 Frc consts -- 0.7037 0.3291 1.1918 IR Inten -- 21.7332 1.4278 1.5846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 -0.12 -0.06 -0.02 0.13 -0.18 0.00 -0.05 2 6 0.11 -0.05 0.06 0.04 0.00 -0.12 -0.14 0.01 0.03 3 1 0.02 0.09 -0.02 -0.04 -0.02 0.19 0.05 0.28 0.11 4 6 -0.08 0.10 -0.03 -0.06 -0.01 0.08 0.03 0.31 0.07 5 6 0.07 0.07 0.06 0.01 0.04 -0.09 0.04 -0.29 -0.06 6 6 0.10 0.14 -0.07 -0.05 0.02 0.19 0.25 -0.03 0.08 7 6 -0.11 0.14 0.08 -0.02 0.05 -0.19 0.22 0.02 0.00 8 1 -0.05 0.07 0.12 0.00 0.06 -0.23 0.06 -0.26 -0.17 9 1 0.15 0.09 -0.24 -0.10 -0.04 0.56 0.14 0.14 0.14 10 1 -0.17 0.06 0.25 0.04 0.08 -0.57 0.09 -0.17 -0.13 11 8 0.22 -0.13 0.17 0.07 -0.01 0.05 -0.01 0.06 -0.06 12 16 -0.16 -0.06 -0.04 0.00 -0.02 -0.01 0.01 -0.01 0.03 13 8 0.09 0.07 -0.04 0.01 0.01 -0.02 -0.03 0.00 0.03 14 6 0.21 -0.03 0.02 0.06 0.01 0.00 -0.08 0.16 0.02 15 1 0.16 -0.22 -0.25 -0.02 0.08 0.07 -0.02 0.15 0.03 16 1 0.28 0.24 -0.08 0.14 -0.09 0.07 -0.14 0.18 -0.01 17 6 -0.16 -0.11 -0.05 -0.03 -0.03 0.00 -0.10 -0.21 -0.10 18 1 -0.19 -0.27 -0.01 0.06 0.13 -0.04 -0.16 -0.22 -0.09 19 1 -0.08 -0.04 0.09 -0.07 -0.10 -0.16 -0.06 -0.21 -0.12 13 14 15 A A A Frequencies -- 613.8852 639.2098 663.1554 Red. masses -- 6.2101 3.4226 5.8194 Frc consts -- 1.3789 0.8239 1.5079 IR Inten -- 36.0357 26.2826 68.1608 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.03 -0.09 0.03 0.03 -0.19 0.08 0.00 -0.19 2 6 -0.17 0.06 -0.02 0.00 -0.02 0.22 0.01 -0.04 0.19 3 1 0.02 -0.05 0.24 -0.09 -0.04 0.36 -0.01 -0.12 0.34 4 6 0.15 -0.04 0.05 -0.03 -0.01 0.08 0.02 -0.10 0.06 5 6 -0.18 -0.07 -0.07 0.05 0.05 -0.07 0.02 0.07 -0.05 6 6 -0.19 -0.10 -0.02 0.01 0.00 0.08 -0.05 0.02 0.05 7 6 0.20 -0.12 -0.01 -0.02 0.01 -0.08 -0.02 0.00 -0.06 8 1 -0.07 -0.08 -0.04 0.10 0.07 -0.39 0.05 0.09 -0.32 9 1 -0.30 0.09 0.10 0.02 -0.06 0.20 -0.04 -0.04 0.13 10 1 0.28 0.02 0.01 0.00 0.01 -0.22 0.05 0.09 -0.12 11 8 0.21 -0.17 0.10 -0.07 -0.14 0.04 0.03 0.32 -0.17 12 16 -0.13 0.02 -0.02 0.05 0.10 -0.01 -0.09 -0.18 0.05 13 8 0.05 0.02 -0.02 -0.02 0.01 0.00 0.00 -0.01 0.05 14 6 -0.03 0.24 0.07 -0.06 -0.12 0.04 0.08 0.08 0.03 15 1 -0.13 0.07 -0.18 0.00 -0.32 -0.19 0.46 0.01 0.02 16 1 -0.03 0.48 -0.05 -0.19 0.14 -0.10 0.03 0.23 -0.06 17 6 0.08 0.08 0.01 0.03 0.00 -0.10 0.01 0.03 -0.02 18 1 0.05 0.06 0.02 -0.11 -0.34 0.00 -0.12 -0.21 0.04 19 1 0.12 0.12 0.07 0.06 0.15 0.23 0.17 0.10 0.20 16 17 18 A A A Frequencies -- 746.9529 792.7606 828.0931 Red. masses -- 4.9304 1.2672 4.6022 Frc consts -- 1.6207 0.4692 1.8594 IR Inten -- 22.7586 47.8176 13.0649 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 2 6 0.06 0.08 -0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 3 1 0.03 -0.03 -0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 4 6 0.03 -0.05 0.01 0.00 0.02 0.05 0.02 0.28 0.01 5 6 0.06 0.16 0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 6 6 -0.06 -0.03 -0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 7 6 0.00 -0.06 0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 8 1 0.17 0.15 -0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 9 1 0.03 -0.13 -0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 10 1 0.07 0.02 -0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 11 8 -0.03 0.03 -0.02 0.01 0.00 0.01 0.02 0.06 0.00 12 16 -0.12 0.08 0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 13 8 -0.02 0.01 0.06 0.00 0.00 0.01 -0.01 0.00 0.01 14 6 -0.01 0.06 -0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 15 1 -0.11 0.15 0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 16 1 -0.02 -0.06 0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 17 6 0.21 -0.38 -0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 18 1 0.31 -0.39 -0.14 -0.04 -0.16 0.01 0.03 -0.14 -0.02 19 1 0.22 -0.32 -0.15 -0.01 0.15 0.17 0.02 0.04 0.07 19 20 21 A A A Frequencies -- 854.8494 873.4785 897.5088 Red. masses -- 1.9675 2.7182 1.4065 Frc consts -- 0.8471 1.2219 0.6675 IR Inten -- 41.3233 16.6232 10.1542 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.09 -0.02 -0.09 0.05 -0.01 -0.01 0.05 2 6 -0.04 -0.03 -0.02 0.06 0.05 0.01 0.00 0.00 0.00 3 1 0.00 0.02 -0.20 0.19 -0.07 -0.25 -0.06 -0.06 0.51 4 6 -0.03 -0.01 0.02 0.06 -0.09 0.04 0.02 -0.01 -0.09 5 6 -0.02 -0.10 -0.05 0.06 0.15 -0.02 -0.02 -0.01 0.09 6 6 0.05 0.04 -0.04 -0.01 -0.02 -0.04 0.00 0.00 0.03 7 6 -0.06 0.04 -0.02 0.10 -0.03 0.01 0.02 0.01 -0.06 8 1 -0.15 -0.12 0.26 0.11 0.10 0.31 0.09 0.05 -0.53 9 1 -0.03 0.03 0.31 -0.03 -0.08 0.26 0.03 0.02 -0.18 10 1 -0.10 -0.01 0.11 0.16 0.07 0.06 -0.05 -0.02 0.43 11 8 0.03 0.00 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.02 12 16 -0.02 -0.01 0.01 0.04 -0.03 0.00 0.00 -0.01 0.00 13 8 -0.02 0.01 0.05 -0.01 0.00 0.01 -0.01 0.00 0.02 14 6 0.02 -0.02 0.01 -0.06 0.11 0.00 0.01 0.03 -0.06 15 1 0.05 -0.04 -0.01 -0.16 0.12 0.01 -0.11 0.19 0.12 16 1 0.04 0.00 0.00 -0.12 0.08 -0.01 0.04 -0.19 0.05 17 6 0.10 0.10 -0.15 -0.22 0.03 -0.11 -0.02 0.02 -0.05 18 1 0.38 -0.47 -0.03 -0.22 -0.38 -0.02 0.12 -0.18 -0.02 19 1 0.02 0.33 0.40 -0.43 0.16 0.22 -0.12 0.10 0.11 22 23 24 A A A Frequencies -- 943.8549 971.1660 984.4314 Red. masses -- 1.6089 1.7346 1.7162 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2899 8.7343 0.4711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.02 2 6 0.02 0.01 -0.08 -0.02 -0.01 0.12 0.01 0.00 -0.06 3 1 -0.08 -0.04 0.47 -0.06 -0.04 0.41 -0.04 -0.02 0.25 4 6 0.02 0.01 -0.10 0.01 0.01 -0.09 0.01 0.01 -0.07 5 6 0.02 0.02 -0.05 0.00 0.00 -0.10 -0.01 0.00 0.11 6 6 -0.02 -0.01 0.09 0.00 0.00 0.00 0.02 0.01 -0.15 7 6 0.00 -0.01 0.04 -0.02 0.00 0.10 -0.02 -0.01 0.13 8 1 -0.03 -0.01 0.29 -0.08 -0.05 0.43 0.08 0.05 -0.43 9 1 0.09 0.03 -0.50 -0.02 0.02 0.01 -0.09 -0.06 0.58 10 1 0.04 0.01 -0.19 0.08 0.05 -0.47 0.09 0.04 -0.52 11 8 0.00 0.01 -0.03 -0.01 -0.02 0.03 0.00 0.01 -0.01 12 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 14 6 -0.04 -0.03 0.11 0.05 0.04 -0.13 -0.02 -0.01 0.05 15 1 0.12 -0.29 -0.22 -0.10 0.33 0.25 0.03 -0.12 -0.09 16 1 -0.05 0.35 -0.08 0.01 -0.38 0.08 0.01 0.14 -0.03 17 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 -0.10 -0.02 0.04 -0.01 0.00 0.06 -0.02 -0.01 19 1 -0.15 0.04 0.05 -0.01 0.01 0.00 -0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1058.0083 1070.2311 1092.8799 Red. masses -- 2.3420 5.3132 1.7056 Frc consts -- 1.5446 3.5856 1.2003 IR Inten -- 94.6779 124.9283 40.1448 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 -0.09 0.11 -0.17 0.03 -0.02 0.04 -0.07 2 6 0.05 0.05 0.03 0.12 0.16 0.02 -0.04 -0.05 0.00 3 1 0.13 0.04 -0.10 0.38 0.00 0.10 -0.16 0.03 -0.10 4 6 -0.08 0.04 0.02 -0.17 0.05 -0.03 0.04 0.00 0.03 5 6 -0.07 0.01 -0.01 -0.17 0.00 -0.03 0.05 0.02 0.01 6 6 0.01 -0.08 -0.01 0.04 -0.19 -0.01 0.00 0.05 0.00 7 6 0.02 0.07 0.00 0.05 0.18 0.02 -0.01 -0.05 -0.01 8 1 0.15 -0.01 -0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 9 1 -0.07 0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 10 1 -0.12 -0.14 -0.03 -0.27 -0.29 -0.07 0.05 0.03 0.00 11 8 -0.01 0.00 0.00 0.06 0.05 0.02 0.00 0.00 0.00 12 16 0.00 -0.01 -0.09 -0.01 0.00 0.14 0.00 0.00 0.08 13 8 -0.01 0.01 0.19 0.01 -0.01 -0.27 0.00 0.00 -0.13 14 6 0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 15 1 -0.06 0.01 -0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 16 1 -0.03 -0.01 -0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 17 6 0.00 -0.01 0.06 0.06 0.00 -0.04 -0.01 -0.01 0.03 18 1 0.66 0.12 -0.05 -0.15 -0.10 0.02 0.71 0.06 -0.04 19 1 -0.58 -0.05 -0.08 -0.16 0.09 0.13 -0.59 0.01 -0.02 28 29 30 A A A Frequencies -- 1114.5805 1151.4994 1155.3944 Red. masses -- 5.7698 1.2209 1.3541 Frc consts -- 4.2231 0.9538 1.0650 IR Inten -- 37.1190 4.8662 4.0807 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 0.00 0.01 0.04 0.01 0.02 0.00 0.01 2 6 -0.10 0.10 0.04 -0.01 0.06 -0.03 0.03 0.00 -0.01 3 1 -0.24 -0.07 -0.05 -0.03 -0.03 -0.02 -0.48 -0.02 -0.08 4 6 0.02 -0.11 -0.01 0.00 -0.04 0.00 -0.05 -0.05 -0.01 5 6 0.01 0.00 -0.01 0.01 -0.05 0.00 -0.04 0.05 0.00 6 6 0.09 0.05 0.02 -0.01 0.00 0.00 0.08 0.05 0.02 7 6 0.02 -0.03 0.00 -0.01 0.03 0.00 0.07 -0.06 0.01 8 1 -0.07 0.01 0.03 0.28 -0.07 0.01 -0.39 0.09 -0.06 9 1 0.07 0.07 0.02 -0.08 0.15 0.00 -0.16 0.52 0.02 10 1 0.08 0.05 0.02 0.18 0.30 0.06 -0.17 -0.40 -0.06 11 8 0.28 0.18 0.09 0.01 0.00 0.05 -0.01 -0.01 0.01 12 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.33 -0.26 -0.15 0.00 -0.04 -0.03 0.02 0.02 0.00 15 1 -0.61 -0.10 -0.18 0.58 0.00 0.17 0.16 0.01 0.04 16 1 0.26 -0.10 0.00 -0.59 -0.07 -0.14 -0.19 -0.01 -0.04 17 6 -0.09 -0.05 0.00 -0.04 -0.01 0.00 0.00 -0.01 -0.01 18 1 0.05 -0.05 -0.01 0.04 -0.06 0.00 -0.09 0.01 0.00 19 1 -0.03 -0.10 -0.12 0.01 -0.05 -0.07 -0.02 0.00 0.01 31 32 33 A A A Frequencies -- 1162.5011 1204.4304 1234.9912 Red. masses -- 1.3677 1.1579 1.1517 Frc consts -- 1.0890 0.9897 1.0350 IR Inten -- 22.2156 39.4224 44.0476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 -0.03 0.00 -0.02 0.06 -0.01 0.01 2 6 0.02 0.06 0.03 0.02 -0.01 0.00 0.01 0.03 0.00 3 1 -0.27 -0.03 -0.05 0.27 -0.04 0.02 -0.35 0.05 -0.05 4 6 -0.02 -0.06 -0.01 -0.01 -0.02 0.00 -0.02 0.02 0.00 5 6 0.01 -0.07 -0.01 0.00 0.01 0.00 -0.05 -0.01 -0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 7 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.01 0.03 0.00 8 1 0.26 -0.09 0.05 -0.05 0.01 -0.01 -0.28 0.01 -0.04 9 1 -0.24 0.48 0.01 -0.07 0.15 0.00 0.19 -0.39 0.00 10 1 0.26 0.38 0.08 -0.06 -0.12 -0.02 0.14 0.21 0.04 11 8 -0.04 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 13 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.07 -0.01 0.04 -0.01 0.01 0.00 0.02 0.01 0.01 15 1 -0.29 -0.07 -0.13 -0.03 -0.01 -0.02 0.01 -0.05 -0.07 16 1 0.42 0.00 0.11 0.02 -0.01 0.01 -0.04 -0.08 0.03 17 6 -0.03 -0.02 0.00 -0.07 0.07 0.04 0.04 0.04 0.02 18 1 0.02 -0.05 0.00 0.40 -0.48 0.08 -0.24 -0.42 0.12 19 1 -0.10 -0.04 -0.06 0.45 -0.22 -0.46 -0.27 -0.16 -0.39 34 35 36 A A A Frequencies -- 1242.6976 1245.3268 1275.8128 Red. masses -- 1.1659 1.2197 1.4359 Frc consts -- 1.0608 1.1145 1.3770 IR Inten -- 19.1642 4.0843 45.6518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.01 0.03 0.03 0.01 0.05 -0.01 0.01 2 6 0.06 -0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 3 1 -0.14 0.01 -0.02 0.02 0.00 0.00 -0.32 0.00 -0.05 4 6 -0.05 0.01 -0.01 0.05 0.00 0.01 -0.01 -0.03 0.00 5 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.03 -0.01 6 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 7 6 0.03 0.00 0.01 -0.03 -0.01 -0.01 0.05 0.04 0.01 8 1 -0.27 0.02 -0.04 0.29 -0.03 0.05 0.20 0.01 0.04 9 1 0.04 -0.08 0.00 -0.03 0.06 0.00 0.22 -0.35 0.00 10 1 0.24 0.32 0.07 -0.21 -0.28 -0.06 -0.02 -0.06 -0.01 11 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -0.01 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 15 1 -0.27 0.31 0.33 0.00 0.30 0.42 0.41 0.01 0.14 16 1 -0.14 0.48 -0.25 0.18 0.47 -0.18 0.48 0.03 0.10 17 6 -0.01 0.00 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.02 18 1 0.17 0.11 -0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 19 1 0.25 0.04 0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 37 38 39 A A A Frequencies -- 1282.1347 1304.3003 1347.7779 Red. masses -- 2.0773 1.3127 4.2156 Frc consts -- 2.0120 1.3157 4.5117 IR Inten -- 32.9630 16.5097 1.8364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.13 -0.02 0.04 -0.01 0.00 0.24 0.05 0.05 2 6 0.05 -0.16 -0.01 -0.04 -0.01 -0.01 0.21 -0.05 0.03 3 1 -0.60 0.10 -0.09 -0.34 0.03 -0.05 -0.42 0.15 -0.05 4 6 -0.01 0.06 0.00 0.06 0.00 0.01 0.14 0.11 0.03 5 6 0.03 0.05 0.01 -0.03 -0.01 0.00 0.10 -0.15 0.00 6 6 -0.01 0.01 0.00 -0.02 0.04 0.00 -0.16 -0.07 -0.03 7 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.14 0.11 -0.01 8 1 0.65 -0.02 0.11 0.33 -0.04 0.05 -0.45 -0.10 -0.08 9 1 -0.08 0.16 0.00 0.09 -0.18 0.00 -0.24 0.11 -0.03 10 1 0.06 0.10 0.02 -0.17 -0.21 -0.05 -0.32 -0.16 -0.07 11 8 0.03 0.00 0.02 0.00 0.03 0.00 0.00 -0.01 0.00 12 16 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 -0.14 0.07 -0.03 0.11 -0.02 0.03 -0.13 0.06 -0.02 15 1 0.09 0.04 0.02 -0.52 -0.05 -0.20 0.14 0.07 0.09 16 1 0.05 -0.01 0.03 -0.50 -0.07 -0.09 0.14 0.09 0.01 17 6 0.09 0.07 0.02 -0.06 -0.01 -0.01 -0.17 -0.07 -0.03 18 1 0.00 -0.10 0.04 0.12 0.02 -0.02 0.07 0.00 -0.04 19 1 0.09 -0.01 -0.09 0.18 0.00 0.04 0.13 -0.03 0.03 40 41 42 A A A Frequencies -- 1477.8505 1535.3414 1645.0747 Red. masses -- 4.6883 4.9085 10.4000 Frc consts -- 6.0329 6.8172 16.5827 IR Inten -- 18.5061 35.5196 0.9436 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.11 0.03 0.23 0.16 0.05 -0.17 0.44 0.01 2 6 -0.26 -0.05 -0.05 0.17 -0.19 0.01 0.11 -0.32 -0.01 3 1 0.05 0.14 0.02 0.49 0.01 0.08 -0.02 -0.04 -0.01 4 6 -0.01 0.18 0.02 -0.20 0.08 -0.03 0.26 -0.13 0.03 5 6 0.06 0.17 0.03 -0.20 -0.04 -0.04 -0.34 0.19 -0.04 6 6 0.17 -0.17 0.01 0.04 0.22 0.03 0.26 -0.40 0.01 7 6 -0.20 -0.12 -0.04 0.00 -0.23 -0.02 -0.08 0.20 0.01 8 1 -0.09 0.15 0.00 0.48 -0.09 0.07 0.18 0.07 0.03 9 1 -0.17 0.52 0.02 0.18 -0.15 0.02 -0.02 0.14 0.01 10 1 0.22 0.47 0.08 0.21 0.14 0.05 -0.07 0.06 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.07 -0.01 0.01 -0.04 0.05 0.00 -0.02 0.04 0.00 15 1 -0.07 -0.02 -0.05 -0.11 0.05 0.02 -0.12 0.04 0.03 16 1 -0.06 -0.04 0.01 -0.08 0.06 -0.04 -0.08 0.05 -0.06 17 6 -0.08 0.00 -0.01 -0.07 -0.05 -0.02 0.00 -0.03 0.00 18 1 0.03 -0.04 0.00 -0.07 -0.03 0.01 -0.07 0.01 0.00 19 1 0.12 0.00 0.00 -0.09 -0.02 -0.03 -0.20 -0.01 -0.04 43 44 45 A A A Frequencies -- 1647.6321 2647.9574 2663.5363 Red. masses -- 10.6730 1.0840 1.0861 Frc consts -- 17.0710 4.4782 4.5398 IR Inten -- 16.7356 51.2208 102.2745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.26 0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.16 0.09 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.41 0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.35 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.15 0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.34 -0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.03 0.00 -0.02 -0.01 0.08 0.00 0.00 0.00 15 1 0.14 -0.02 0.01 0.09 0.45 -0.33 0.00 0.00 0.00 16 1 0.10 -0.01 0.02 0.17 -0.34 -0.73 0.00 0.00 -0.01 17 6 0.03 0.03 0.01 0.00 0.00 0.00 0.00 -0.04 0.08 18 1 0.06 0.02 -0.03 0.00 0.00 0.01 -0.06 -0.16 -0.71 19 1 0.08 0.00 0.05 0.00 0.00 0.00 0.04 0.62 -0.27 46 47 48 A A A Frequencies -- 2711.6302 2732.1216 2747.7520 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5289 4.6095 4.7578 IR Inten -- 65.5984 102.8024 26.1937 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.01 0.11 0.01 0.02 0.35 0.04 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 8 1 0.00 0.05 0.01 0.00 -0.01 0.00 0.05 0.61 0.07 9 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.45 -0.22 -0.09 10 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 11 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.15 -0.62 0.51 0.01 0.03 -0.02 0.00 0.02 -0.02 16 1 0.12 -0.20 -0.52 -0.01 0.01 0.02 0.00 0.01 0.02 17 6 0.00 0.00 0.00 0.01 0.05 0.02 0.00 0.00 0.00 18 1 0.00 0.00 -0.03 -0.05 -0.11 -0.67 0.00 0.00 0.03 19 1 0.00 -0.03 0.02 -0.03 -0.64 0.33 0.00 0.04 -0.02 49 50 51 A A A Frequencies -- 2752.4804 2757.7554 2767.2877 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8017 4.8692 IR Inten -- 46.1781 205.9704 130.6379 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 4 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 5 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 7 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 8 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 9 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 10 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 19 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 839.834212449.150912931.89968 X 0.99998 -0.00115 0.00654 Y 0.00098 0.99966 0.02608 Z -0.00656 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03536 0.02954 Rotational constants (GHZ): 2.14893 0.73688 0.61555 Zero-point vibrational energy 355782.0 (Joules/Mol) 85.03394 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.04 139.90 203.32 324.44 366.68 (Kelvin) 423.55 487.69 565.45 590.04 628.81 654.38 818.26 883.24 919.68 954.13 1074.70 1140.60 1191.44 1229.94 1256.74 1291.31 1357.99 1397.29 1416.38 1522.24 1539.82 1572.41 1603.63 1656.75 1662.35 1672.58 1732.90 1776.87 1787.96 1791.75 1835.61 1844.70 1876.59 1939.15 2126.29 2209.01 2366.89 2370.57 3809.82 3832.23 3901.43 3930.91 3953.40 3960.20 3967.79 3981.50 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099704 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021695 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.344 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.900 Vibration 1 0.593 1.984 5.978 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137918D-45 -45.860379 -105.597425 Total V=0 0.295022D+17 16.469854 37.923241 Vib (Bot) 0.183266D-59 -59.736919 -137.549339 Vib (Bot) 1 0.744013D+01 0.871581 2.006889 Vib (Bot) 2 0.211178D+01 0.324649 0.747532 Vib (Bot) 3 0.143834D+01 0.157861 0.363489 Vib (Bot) 4 0.875153D+00 -0.057916 -0.133357 Vib (Bot) 5 0.764034D+00 -0.116887 -0.269143 Vib (Bot) 6 0.648042D+00 -0.188397 -0.433799 Vib (Bot) 7 0.548166D+00 -0.261088 -0.601177 Vib (Bot) 8 0.455825D+00 -0.341201 -0.785645 Vib (Bot) 9 0.431378D+00 -0.365142 -0.840770 Vib (Bot) 10 0.396478D+00 -0.401781 -0.925136 Vib (Bot) 11 0.375567D+00 -0.425313 -0.979318 Vib (Bot) 12 0.270960D+00 -0.567095 -1.305785 Vib (Bot) 13 0.239757D+00 -0.620228 -1.428127 Vib (V=0) 0.392026D+03 2.593315 5.971328 Vib (V=0) 1 0.795692D+01 0.900745 2.074041 Vib (V=0) 2 0.267017D+01 0.426538 0.982140 Vib (V=0) 3 0.202277D+01 0.305946 0.704466 Vib (V=0) 4 0.150791D+01 0.178377 0.410728 Vib (V=0) 5 0.141310D+01 0.150172 0.345784 Vib (V=0) 6 0.131851D+01 0.120083 0.276502 Vib (V=0) 7 0.124195D+01 0.094103 0.216681 Vib (V=0) 8 0.117659D+01 0.070626 0.162622 Vib (V=0) 9 0.116037D+01 0.064596 0.148738 Vib (V=0) 10 0.113812D+01 0.056187 0.129376 Vib (V=0) 11 0.112534D+01 0.051284 0.118086 Vib (V=0) 12 0.106870D+01 0.028856 0.066443 Vib (V=0) 13 0.105451D+01 0.023052 0.053078 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879074D+06 5.944026 13.686625 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004799 0.000007704 0.000000694 2 6 0.000013737 -0.000013953 0.000001278 3 1 -0.000002271 -0.000000262 -0.000000104 4 6 0.000004644 0.000008635 -0.000000890 5 6 0.000003599 0.000007180 0.000000196 6 6 -0.000008382 -0.000001579 -0.000001497 7 6 -0.000002330 -0.000009496 -0.000000302 8 1 0.000000890 -0.000001335 0.000000414 9 1 0.000001036 -0.000000989 0.000001021 10 1 -0.000000874 0.000001217 -0.000000557 11 8 -0.000001450 -0.000015259 0.000007444 12 16 -0.000005766 0.000000717 -0.000012171 13 8 -0.000002966 0.000006784 0.000004723 14 6 -0.000007692 0.000008780 0.000001743 15 1 0.000003559 0.000000951 -0.000001462 16 1 0.000003103 -0.000002360 0.000000026 17 6 0.000006348 0.000003138 0.000002093 18 1 0.000001446 0.000001726 -0.000003412 19 1 -0.000001833 -0.000001599 0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015259 RMS 0.000005316 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011527 RMS 0.000002840 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 --- 0.00034 0.00335 0.00806 0.01148 0.01231 Eigenvalues --- 0.01764 0.01840 0.02304 0.02663 0.02774 Eigenvalues --- 0.02983 0.03305 0.03683 0.03798 0.04769 Eigenvalues --- 0.04866 0.07474 0.08154 0.09012 0.09226 Eigenvalues --- 0.09516 0.10677 0.10921 0.11173 0.11242 Eigenvalues --- 0.14298 0.15033 0.15413 0.15698 0.16058 Eigenvalues --- 0.16676 0.19216 0.20718 0.24230 0.24912 Eigenvalues --- 0.25237 0.25455 0.26351 0.26495 0.27440 Eigenvalues --- 0.28058 0.28148 0.35604 0.37639 0.40861 Eigenvalues --- 0.48210 0.49688 0.52470 0.53128 0.53991 Eigenvalues --- 0.68850 Angle between quadratic step and forces= 74.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014993 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65463 -0.00001 0.00000 -0.00004 -0.00004 2.65458 R2 2.66246 0.00000 0.00000 0.00002 0.00002 2.66248 R3 2.81653 0.00000 0.00000 -0.00001 -0.00001 2.81652 R4 2.65766 0.00000 0.00000 0.00003 0.00003 2.65769 R5 2.84449 0.00000 0.00000 0.00002 0.00002 2.84451 R6 2.05760 0.00000 0.00000 -0.00001 -0.00001 2.05760 R7 2.63293 -0.00001 0.00000 -0.00004 -0.00004 2.63290 R8 2.63335 -0.00001 0.00000 -0.00003 -0.00003 2.63332 R9 2.05950 0.00000 0.00000 -0.00001 -0.00001 2.05949 R10 2.64562 0.00000 0.00000 0.00002 0.00002 2.64565 R11 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R13 3.18852 -0.00001 0.00000 -0.00005 -0.00005 3.18848 R14 2.69687 0.00001 0.00000 0.00003 0.00003 2.69690 R15 2.76652 0.00001 0.00000 0.00002 0.00002 2.76654 R16 3.44486 0.00001 0.00000 0.00003 0.00003 3.44490 R17 2.09963 0.00000 0.00000 -0.00001 -0.00001 2.09963 R18 2.10125 0.00000 0.00000 -0.00001 -0.00001 2.10124 R19 2.09679 0.00000 0.00000 0.00001 0.00001 2.09679 R20 2.09410 0.00000 0.00000 -0.00001 -0.00001 2.09409 A1 2.08044 0.00000 0.00000 0.00001 0.00001 2.08045 A2 2.14552 0.00000 0.00000 -0.00003 -0.00003 2.14548 A3 2.05705 0.00000 0.00000 0.00002 0.00002 2.05707 A4 2.08625 0.00000 0.00000 0.00001 0.00001 2.08626 A5 2.16002 0.00000 0.00000 0.00004 0.00004 2.16006 A6 2.03655 0.00000 0.00000 -0.00005 -0.00005 2.03651 A7 2.08777 0.00000 0.00000 -0.00002 -0.00002 2.08774 A8 2.10869 0.00000 0.00000 -0.00001 -0.00001 2.10868 A9 2.08673 0.00000 0.00000 0.00003 0.00003 2.08676 A10 2.10884 0.00000 0.00000 -0.00002 -0.00002 2.10883 A11 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A12 2.08582 0.00000 0.00000 0.00002 0.00002 2.08584 A13 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 A14 2.09729 0.00000 0.00000 0.00002 0.00002 2.09731 A15 2.09645 0.00000 0.00000 -0.00003 -0.00003 2.09642 A16 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A17 2.09567 0.00000 0.00000 0.00002 0.00002 2.09569 A18 2.09482 0.00000 0.00000 -0.00003 -0.00003 2.09479 A19 2.05605 0.00000 0.00000 -0.00002 -0.00002 2.05603 A20 1.91648 0.00000 0.00000 -0.00010 -0.00010 1.91639 A21 1.69659 0.00000 0.00000 0.00000 0.00000 1.69659 A22 1.87767 0.00000 0.00000 0.00000 0.00000 1.87767 A23 2.00155 0.00000 0.00000 0.00002 0.00002 2.00157 A24 1.95187 0.00000 0.00000 -0.00004 -0.00004 1.95183 A25 1.92877 0.00000 0.00000 -0.00002 -0.00002 1.92875 A26 1.88237 0.00000 0.00000 -0.00004 -0.00004 1.88234 A27 1.90890 0.00000 0.00000 0.00007 0.00007 1.90897 A28 1.98431 0.00000 0.00000 -0.00006 -0.00006 1.98425 A29 1.91350 0.00000 0.00000 -0.00002 -0.00002 1.91348 A30 1.93640 0.00000 0.00000 0.00004 0.00004 1.93645 A31 1.87500 0.00000 0.00000 0.00003 0.00003 1.87503 A32 1.89561 0.00000 0.00000 -0.00002 -0.00002 1.89559 A33 1.85349 0.00000 0.00000 0.00002 0.00002 1.85352 A34 3.95343 0.00000 0.00000 -0.00002 -0.00002 3.95341 A35 2.02024 0.00000 0.00000 0.00000 0.00000 2.02024 D1 -0.00158 0.00000 0.00000 -0.00006 -0.00006 -0.00164 D2 -3.11332 0.00000 0.00000 -0.00009 -0.00009 -3.11340 D3 -3.12235 0.00000 0.00000 -0.00006 -0.00006 -3.12240 D4 0.04910 0.00000 0.00000 -0.00008 -0.00008 0.04902 D5 3.13864 0.00000 0.00000 0.00003 0.00003 3.13867 D6 0.00009 0.00000 0.00000 0.00005 0.00005 0.00014 D7 -0.02272 0.00000 0.00000 0.00002 0.00002 -0.02270 D8 3.12191 0.00000 0.00000 0.00004 0.00004 3.12195 D9 -0.40448 0.00000 0.00000 -0.00014 -0.00014 -0.40462 D10 1.69438 0.00000 0.00000 -0.00015 -0.00015 1.69423 D11 -2.54708 0.00000 0.00000 -0.00011 -0.00011 -2.54719 D12 2.75767 0.00000 0.00000 -0.00013 -0.00013 2.75754 D13 -1.42665 0.00000 0.00000 -0.00014 -0.00014 -1.42680 D14 0.61507 0.00000 0.00000 -0.00010 -0.00010 0.61497 D15 0.00327 0.00000 0.00000 0.00003 0.00003 0.00330 D16 -3.13610 0.00000 0.00000 0.00004 0.00004 -3.13606 D17 3.11708 0.00000 0.00000 0.00005 0.00005 3.11714 D18 -0.02229 0.00000 0.00000 0.00006 0.00006 -0.02222 D19 -0.23509 0.00000 0.00000 0.00026 0.00026 -0.23484 D20 -2.25533 0.00000 0.00000 0.00026 0.00026 -2.25507 D21 1.89681 0.00000 0.00000 0.00021 0.00021 1.89702 D22 2.93557 0.00000 0.00000 0.00023 0.00023 2.93580 D23 0.91533 0.00000 0.00000 0.00023 0.00023 0.91557 D24 -1.21571 0.00000 0.00000 0.00018 0.00018 -1.21553 D25 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D26 3.13923 0.00000 0.00000 0.00001 0.00001 3.13924 D27 -3.13879 0.00000 0.00000 0.00002 0.00002 -3.13877 D28 0.00068 0.00000 0.00000 0.00002 0.00002 0.00070 D29 -0.00342 0.00000 0.00000 0.00002 0.00002 -0.00340 D30 3.14082 0.00000 0.00000 0.00003 0.00003 3.14086 D31 3.13595 0.00000 0.00000 0.00001 0.00001 3.13596 D32 -0.00299 0.00000 0.00000 0.00002 0.00002 -0.00297 D33 0.00189 0.00000 0.00000 -0.00004 -0.00004 0.00185 D34 -3.13758 0.00000 0.00000 -0.00004 -0.00004 -3.13762 D35 3.14083 0.00000 0.00000 -0.00005 -0.00005 3.14078 D36 0.00136 0.00000 0.00000 -0.00005 -0.00005 0.00131 D37 0.88439 0.00000 0.00000 -0.00003 -0.00003 0.88435 D38 -1.06453 0.00000 0.00000 -0.00001 -0.00001 -1.06454 D39 0.84777 0.00000 0.00000 -0.00020 -0.00020 0.84757 D40 -1.30912 0.00000 0.00000 -0.00017 -0.00017 -1.30928 D41 0.79627 0.00000 0.00000 0.00020 0.00020 0.79646 D42 -1.32418 0.00000 0.00000 0.00023 0.00023 -1.32395 D43 2.96112 0.00000 0.00000 0.00020 0.00020 2.96132 D44 -1.18425 0.00000 0.00000 0.00030 0.00030 -1.18395 D45 2.97849 0.00000 0.00000 0.00033 0.00033 2.97883 D46 0.98061 0.00000 0.00000 0.00030 0.00030 0.98091 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000774 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-3.776496D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4048 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4089 -DE/DX = 0.0 ! ! R3 R(1,17) 1.4904 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,14) 1.5052 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0888 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3933 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0898 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0888 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6873 -DE/DX = 0.0 ! ! R14 R(11,14) 1.4271 -DE/DX = 0.0 ! ! R15 R(12,13) 1.464 -DE/DX = 0.0 ! ! R16 R(12,17) 1.8229 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1111 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1119 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1096 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1082 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.2003 -DE/DX = 0.0 ! ! A2 A(2,1,17) 122.929 -DE/DX = 0.0 ! ! A3 A(4,1,17) 117.8604 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.5333 -DE/DX = 0.0 ! ! A5 A(1,2,14) 123.7601 -DE/DX = 0.0 ! ! A6 A(5,2,14) 116.6859 -DE/DX = 0.0 ! ! A7 A(1,4,3) 119.6202 -DE/DX = 0.0 ! ! A8 A(1,4,7) 120.8189 -DE/DX = 0.0 ! ! A9 A(3,4,7) 119.5607 -DE/DX = 0.0 ! ! A10 A(2,5,6) 120.8279 -DE/DX = 0.0 ! ! A11 A(2,5,8) 119.6636 -DE/DX = 0.0 ! ! A12 A(6,5,8) 119.5085 -DE/DX = 0.0 ! ! A13 A(5,6,7) 119.7163 -DE/DX = 0.0 ! ! A14 A(5,6,9) 120.166 -DE/DX = 0.0 ! ! A15 A(7,6,9) 120.1175 -DE/DX = 0.0 ! ! A16 A(4,7,6) 119.903 -DE/DX = 0.0 ! ! A17 A(4,7,10) 120.0728 -DE/DX = 0.0 ! ! A18 A(6,7,10) 120.0241 -DE/DX = 0.0 ! ! A19 A(12,11,14) 117.803 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.8065 -DE/DX = 0.0 ! ! A21 A(11,12,17) 97.2072 -DE/DX = 0.0 ! ! A22 A(13,12,17) 107.5825 -DE/DX = 0.0 ! ! A23 A(2,14,11) 114.6804 -DE/DX = 0.0 ! ! A24 A(2,14,15) 111.8342 -DE/DX = 0.0 ! ! A25 A(2,14,16) 110.5103 -DE/DX = 0.0 ! ! A26 A(11,14,16) 107.8521 -DE/DX = 0.0 ! ! A27 A(15,14,16) 109.3717 -DE/DX = 0.0 ! ! A28 A(1,17,12) 113.6923 -DE/DX = 0.0 ! ! A29 A(1,17,18) 109.6354 -DE/DX = 0.0 ! ! A30 A(1,17,19) 110.9478 -DE/DX = 0.0 ! ! A31 A(12,17,18) 107.4298 -DE/DX = 0.0 ! ! A32 A(12,17,19) 108.6103 -DE/DX = 0.0 ! ! A33 A(18,17,19) 106.1974 -DE/DX = 0.0 ! ! A34 L(11,14,15,2,-1) 226.5146 -DE/DX = 0.0 ! ! A35 L(11,14,15,2,-2) 115.7512 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -0.0904 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -178.3799 -DE/DX = 0.0 ! ! D3 D(17,1,2,5) -178.8972 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) 2.8132 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 179.831 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 0.0052 -DE/DX = 0.0 ! ! D7 D(17,1,4,3) -1.3018 -DE/DX = 0.0 ! ! D8 D(17,1,4,7) 178.8725 -DE/DX = 0.0 ! ! D9 D(2,1,17,12) -23.1751 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 97.0807 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) -145.9372 -DE/DX = 0.0 ! ! D12 D(4,1,17,12) 158.003 -DE/DX = 0.0 ! ! D13 D(4,1,17,18) -81.7412 -DE/DX = 0.0 ! ! D14 D(4,1,17,19) 35.2409 -DE/DX = 0.0 ! ! D15 D(1,2,5,6) 0.1873 -DE/DX = 0.0 ! ! D16 D(1,2,5,8) -179.6853 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 178.5957 -DE/DX = 0.0 ! ! D18 D(14,2,5,8) -1.2769 -DE/DX = 0.0 ! ! D19 D(1,2,14,11) -13.4698 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) -129.221 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) 108.6791 -DE/DX = 0.0 ! ! D22 D(5,2,14,11) 168.1959 -DE/DX = 0.0 ! ! D23 D(5,2,14,15) 52.4447 -DE/DX = 0.0 ! ! D24 D(5,2,14,16) -69.6552 -DE/DX = 0.0 ! ! D25 D(1,4,7,6) -0.0138 -DE/DX = 0.0 ! ! D26 D(1,4,7,10) 179.8646 -DE/DX = 0.0 ! ! D27 D(3,4,7,6) -179.8396 -DE/DX = 0.0 ! ! D28 D(3,4,7,10) 0.0388 -DE/DX = 0.0 ! ! D29 D(2,5,6,7) -0.1961 -DE/DX = 0.0 ! ! D30 D(2,5,6,9) 179.956 -DE/DX = 0.0 ! ! D31 D(8,5,6,7) 179.6767 -DE/DX = 0.0 ! ! D32 D(8,5,6,9) -0.1712 -DE/DX = 0.0 ! ! D33 D(5,6,7,4) 0.1083 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) -179.7701 -DE/DX = 0.0 ! ! D35 D(9,6,7,4) 179.9563 -DE/DX = 0.0 ! ! D36 D(9,6,7,10) 0.0779 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) 50.6717 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) -60.9929 -DE/DX = 0.0 ! ! D39 D(12,11,14,2) 48.5736 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -75.0068 -DE/DX = 0.0 ! ! D41 D(11,12,17,1) 45.6228 -DE/DX = 0.0 ! ! D42 D(11,12,17,18) -75.8697 -DE/DX = 0.0 ! ! D43 D(11,12,17,19) 169.6599 -DE/DX = 0.0 ! ! D44 D(13,12,17,1) -67.8524 -DE/DX = 0.0 ! ! D45 D(13,12,17,18) 170.655 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 14:15:57 2017.