Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9764. 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-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_ENDO_PRODUC T.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 0.3502 -0.98577 1.70442 C -0.56015 -1.2397 -0.67335 C -0.13823 -1.91099 0.86288 H 0.65843 -1.1712 2.72599 H -0.29059 -2.95565 1.08801 H -0.89702 -2.04902 -1.35165 O 0.78968 -0.9765 -1.1141 S 1.6296 0.25873 -0.29806 O 2.74373 -0.27807 0.47015 C 0.45802 0.40174 1.16432 H 0.8469 1.13733 1.89064 C -1.37572 -0.18989 -0.40907 C -2.5088 -0.0878 -1.10437 H -3.17183 0.76491 -1.04055 H -2.85416 -0.84146 -1.7982 C -0.85262 0.82148 0.5432 C -1.44409 1.98425 0.82802 H -1.03807 2.70791 1.51913 H -2.3718 2.30635 0.37696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3427 estimate D2E/DX2 ! ! R2 R(1,4) 1.0831 estimate D2E/DX2 ! ! R3 R(1,10) 1.4928 estimate D2E/DX2 ! ! R4 R(2,3) 1.7288 estimate D2E/DX2 ! ! R5 R(2,6) 1.1084 estimate D2E/DX2 ! ! R6 R(2,7) 1.4442 estimate D2E/DX2 ! ! R7 R(2,12) 1.3554 estimate D2E/DX2 ! ! R8 R(3,5) 1.0795 estimate D2E/DX2 ! ! R9 R(7,8) 1.7021 estimate D2E/DX2 ! ! R10 R(8,9) 1.4559 estimate D2E/DX2 ! ! R11 R(8,10) 1.8793 estimate D2E/DX2 ! ! R12 R(10,11) 1.1045 estimate D2E/DX2 ! ! R13 R(10,16) 1.5099 estimate D2E/DX2 ! ! R14 R(12,13) 1.3333 estimate D2E/DX2 ! ! R15 R(12,16) 1.4844 estimate D2E/DX2 ! ! R16 R(13,14) 1.082 estimate D2E/DX2 ! ! R17 R(13,15) 1.081 estimate D2E/DX2 ! ! R18 R(16,17) 1.3353 estimate D2E/DX2 ! ! R19 R(17,18) 1.0799 estimate D2E/DX2 ! ! R20 R(17,19) 1.0807 estimate D2E/DX2 ! ! A1 A(3,1,4) 125.221 estimate D2E/DX2 ! ! A2 A(3,1,10) 116.1028 estimate D2E/DX2 ! ! A3 A(4,1,10) 118.6751 estimate D2E/DX2 ! ! A4 A(3,2,6) 109.5398 estimate D2E/DX2 ! ! A5 A(3,2,7) 96.5375 estimate D2E/DX2 ! ! A6 A(3,2,12) 105.923 estimate D2E/DX2 ! ! A7 A(6,2,7) 103.3192 estimate D2E/DX2 ! ! A8 A(6,2,12) 120.1315 estimate D2E/DX2 ! ! A9 A(7,2,12) 118.7352 estimate D2E/DX2 ! ! A10 A(1,3,2) 112.2204 estimate D2E/DX2 ! ! A11 A(1,3,5) 125.98 estimate D2E/DX2 ! ! A12 A(2,3,5) 121.7806 estimate D2E/DX2 ! ! A13 A(2,7,8) 116.5621 estimate D2E/DX2 ! ! A14 A(7,8,9) 111.2861 estimate D2E/DX2 ! ! A15 A(7,8,10) 96.9308 estimate D2E/DX2 ! ! A16 A(9,8,10) 95.4248 estimate D2E/DX2 ! ! A17 A(1,10,8) 104.8231 estimate D2E/DX2 ! ! A18 A(1,10,11) 113.9867 estimate D2E/DX2 ! ! A19 A(1,10,16) 110.1526 estimate D2E/DX2 ! ! A20 A(8,10,11) 110.0548 estimate D2E/DX2 ! ! A21 A(8,10,16) 104.0164 estimate D2E/DX2 ! ! A22 A(11,10,16) 113.0176 estimate D2E/DX2 ! ! A23 A(2,12,13) 117.9678 estimate D2E/DX2 ! ! A24 A(2,12,16) 116.153 estimate D2E/DX2 ! ! A25 A(13,12,16) 125.582 estimate D2E/DX2 ! ! A26 A(12,13,14) 123.3886 estimate D2E/DX2 ! ! A27 A(12,13,15) 123.5593 estimate D2E/DX2 ! ! A28 A(14,13,15) 113.0482 estimate D2E/DX2 ! ! A29 A(10,16,12) 112.3587 estimate D2E/DX2 ! ! A30 A(10,16,17) 122.604 estimate D2E/DX2 ! ! A31 A(12,16,17) 125.0341 estimate D2E/DX2 ! ! A32 A(16,17,18) 123.6083 estimate D2E/DX2 ! ! A33 A(16,17,19) 123.4199 estimate D2E/DX2 ! ! A34 A(18,17,19) 112.9639 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 178.5469 estimate D2E/DX2 ! ! D2 D(4,1,3,5) 0.1164 estimate D2E/DX2 ! ! D3 D(10,1,3,2) -1.0671 estimate D2E/DX2 ! ! D4 D(10,1,3,5) -179.4976 estimate D2E/DX2 ! ! D5 D(3,1,10,8) -60.6164 estimate D2E/DX2 ! ! D6 D(3,1,10,11) 178.9854 estimate D2E/DX2 ! ! D7 D(3,1,10,16) 50.7294 estimate D2E/DX2 ! ! D8 D(4,1,10,8) 119.7429 estimate D2E/DX2 ! ! D9 D(4,1,10,11) -0.6553 estimate D2E/DX2 ! ! D10 D(4,1,10,16) -128.9112 estimate D2E/DX2 ! ! D11 D(6,2,3,1) 176.4757 estimate D2E/DX2 ! ! D12 D(6,2,3,5) -5.0184 estimate D2E/DX2 ! ! D13 D(7,2,3,1) 69.8137 estimate D2E/DX2 ! ! D14 D(7,2,3,5) -111.6803 estimate D2E/DX2 ! ! D15 D(12,2,3,1) -52.592 estimate D2E/DX2 ! ! D16 D(12,2,3,5) 125.9139 estimate D2E/DX2 ! ! D17 D(3,2,7,8) -69.198 estimate D2E/DX2 ! ! D18 D(6,2,7,8) 178.8959 estimate D2E/DX2 ! ! D19 D(12,2,7,8) 42.9968 estimate D2E/DX2 ! ! D20 D(3,2,12,13) -132.3253 estimate D2E/DX2 ! ! D21 D(3,2,12,16) 53.5816 estimate D2E/DX2 ! ! D22 D(6,2,12,13) -7.7329 estimate D2E/DX2 ! ! D23 D(6,2,12,16) 178.1741 estimate D2E/DX2 ! ! D24 D(7,2,12,13) 120.7301 estimate D2E/DX2 ! ! D25 D(7,2,12,16) -53.3629 estimate D2E/DX2 ! ! D26 D(2,7,8,9) 112.93 estimate D2E/DX2 ! ! D27 D(2,7,8,10) 14.3282 estimate D2E/DX2 ! ! D28 D(7,8,10,1) 53.7418 estimate D2E/DX2 ! ! D29 D(7,8,10,11) 176.7168 estimate D2E/DX2 ! ! D30 D(7,8,10,16) -61.9405 estimate D2E/DX2 ! ! D31 D(9,8,10,1) -58.5229 estimate D2E/DX2 ! ! D32 D(9,8,10,11) 64.4521 estimate D2E/DX2 ! ! D33 D(9,8,10,16) -174.2052 estimate D2E/DX2 ! ! D34 D(1,10,16,12) -50.0327 estimate D2E/DX2 ! ! D35 D(1,10,16,17) 130.5908 estimate D2E/DX2 ! ! D36 D(8,10,16,12) 61.8369 estimate D2E/DX2 ! ! D37 D(8,10,16,17) -117.5396 estimate D2E/DX2 ! ! D38 D(11,10,16,12) -178.818 estimate D2E/DX2 ! ! D39 D(11,10,16,17) 1.8055 estimate D2E/DX2 ! ! D40 D(2,12,13,14) -173.3732 estimate D2E/DX2 ! ! D41 D(2,12,13,15) 5.8644 estimate D2E/DX2 ! ! D42 D(16,12,13,14) 0.1048 estimate D2E/DX2 ! ! D43 D(16,12,13,15) 179.3423 estimate D2E/DX2 ! ! D44 D(2,12,16,10) -6.3178 estimate D2E/DX2 ! ! D45 D(2,12,16,17) 173.0407 estimate D2E/DX2 ! ! D46 D(13,12,16,10) -179.9009 estimate D2E/DX2 ! ! D47 D(13,12,16,17) -0.5424 estimate D2E/DX2 ! ! D48 D(10,16,17,18) -0.1457 estimate D2E/DX2 ! ! D49 D(10,16,17,19) 178.763 estimate D2E/DX2 ! ! D50 D(12,16,17,18) -179.4415 estimate D2E/DX2 ! ! D51 D(12,16,17,19) -0.5328 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350199 -0.985770 1.704421 2 6 0 -0.560155 -1.239705 -0.673349 3 6 0 -0.138227 -1.910985 0.862883 4 1 0 0.658433 -1.171204 2.725992 5 1 0 -0.290590 -2.955646 1.088014 6 1 0 -0.897024 -2.049021 -1.351654 7 8 0 0.789681 -0.976502 -1.114103 8 16 0 1.629599 0.258729 -0.298060 9 8 0 2.743733 -0.278070 0.470148 10 6 0 0.458020 0.401744 1.164317 11 1 0 0.846900 1.137329 1.890643 12 6 0 -1.375724 -0.189888 -0.409071 13 6 0 -2.508800 -0.087801 -1.104374 14 1 0 -3.171833 0.764911 -1.040545 15 1 0 -2.854156 -0.841460 -1.798197 16 6 0 -0.852617 0.821483 0.543195 17 6 0 -1.444086 1.984252 0.828023 18 1 0 -1.038071 2.707905 1.519134 19 1 0 -2.371802 2.306355 0.376960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.558713 0.000000 3 C 1.342672 1.728771 0.000000 4 H 1.083052 3.611809 2.157109 0.000000 5 H 2.161245 2.473766 1.079451 2.601509 0.000000 6 H 3.467804 1.108410 2.344995 4.451653 2.672398 7 O 2.852597 1.444159 2.375446 3.847267 3.151716 8 S 2.682456 2.679770 3.029960 3.483211 3.992560 9 O 2.784470 3.626017 3.335618 3.199218 4.093689 10 C 1.492827 2.666092 2.407299 2.225569 3.440684 11 H 2.188365 3.768839 3.364370 2.462245 4.323256 12 C 2.842373 1.355401 2.472133 3.863858 3.326890 13 C 4.107256 2.304318 3.579625 5.086927 4.236928 14 H 4.796294 3.312730 4.470595 5.710191 5.164772 15 H 4.749426 2.585793 3.949874 5.737186 4.401348 16 C 2.461986 2.411225 2.842347 3.319439 3.857383 17 C 3.578905 3.664607 4.108449 4.240256 5.079443 18 H 3.950299 4.540816 4.751266 4.402513 5.728909 19 H 4.473201 4.118222 4.796971 5.176262 5.703130 6 7 8 9 10 6 H 0.000000 7 O 2.012884 0.000000 8 S 3.580446 1.702112 0.000000 9 O 4.439633 2.610743 1.455882 0.000000 10 C 3.764639 2.683423 1.879254 2.483646 0.000000 11 H 4.868941 3.674242 2.484950 2.760278 1.104474 12 C 2.138690 2.409317 3.040649 4.213161 2.487608 13 C 2.550559 3.416118 4.230434 5.486750 3.766780 14 H 3.631771 4.327993 4.884798 6.193862 4.262527 15 H 2.342642 3.709955 4.854368 6.066231 4.614386 16 C 3.439799 2.945595 2.680634 3.761394 1.509882 17 C 4.617095 4.186602 3.700410 4.773259 2.497085 18 H 5.557847 4.883592 4.051805 4.931375 2.771743 19 H 4.912472 4.795351 4.545287 5.732070 3.500767 11 12 13 14 15 11 H 0.000000 12 C 3.462694 0.000000 13 C 4.661737 1.333315 0.000000 14 H 4.988063 2.129885 1.082037 0.000000 15 H 5.587572 2.130722 1.081047 1.804268 0.000000 16 C 2.191742 1.484359 2.506835 2.808949 3.500522 17 C 2.663655 2.502391 3.026744 2.821958 4.107308 18 H 2.481500 3.497026 4.106313 3.857476 5.186602 19 H 3.744049 2.800222 2.818706 2.241745 3.856516 16 17 18 19 16 C 0.000000 17 C 1.335288 0.000000 18 H 2.132003 1.079887 0.000000 19 H 2.130822 1.080678 1.801289 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 0.636647 0.075904 1.686540 2 6 0 -0.554191 -1.396807 -0.033938 3 6 0 0.211609 -1.184176 1.501311 4 1 0 1.123451 0.445862 2.580494 5 1 0 0.294660 -1.992409 2.211998 6 1 0 -0.829634 -2.462241 -0.166433 7 8 0 0.640367 -1.260034 -0.833889 8 16 0 1.344194 0.288648 -0.892159 9 8 0 2.641691 0.304698 -0.231981 10 6 0 0.398556 1.022163 0.556744 11 1 0 0.745579 2.052169 0.753025 12 6 0 -1.504549 -0.433565 -0.112018 13 6 0 -2.727438 -0.792022 -0.504166 14 1 0 -3.522469 -0.083790 -0.696879 15 1 0 -3.023948 -1.817667 -0.673858 16 6 0 -1.045579 0.958751 0.120631 17 6 0 -1.796694 2.050724 -0.041899 18 1 0 -1.436048 3.054686 0.125882 19 1 0 -2.825330 2.021880 -0.371960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6637501 0.9945039 0.8795837 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3686112306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.167140710220E-01 A.U. after 20 cycles NFock= 19 Conv=0.61D-08 -V/T= 1.0005 ********************************************************************** 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 -- -1.17802 -1.12157 -1.04562 -1.02029 -0.98510 Alpha occ. eigenvalues -- -0.88738 -0.87441 -0.80389 -0.77265 -0.71483 Alpha occ. eigenvalues -- -0.64959 -0.63496 -0.61507 -0.59000 -0.55985 Alpha occ. eigenvalues -- -0.54547 -0.52898 -0.52299 -0.50746 -0.48938 Alpha occ. eigenvalues -- -0.47462 -0.47172 -0.45089 -0.43992 -0.40556 Alpha occ. eigenvalues -- -0.39223 -0.37219 -0.36317 -0.32411 Alpha virt. eigenvalues -- -0.01934 0.00230 0.01461 0.03752 0.04771 Alpha virt. eigenvalues -- 0.05193 0.09100 0.11211 0.12342 0.12749 Alpha virt. eigenvalues -- 0.14850 0.15754 0.18724 0.19057 0.19404 Alpha virt. eigenvalues -- 0.19816 0.20092 0.20235 0.20554 0.20796 Alpha virt. eigenvalues -- 0.21137 0.21471 0.22157 0.22388 0.22588 Alpha virt. eigenvalues -- 0.22713 0.23126 0.26542 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.105389 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.855275 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.217262 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.842579 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.842845 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844037 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.573125 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.810935 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.676400 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.395354 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.819526 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.078613 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.287290 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841914 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842074 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.908726 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.385334 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836509 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.836813 Mulliken charges: 1 1 C -0.105389 2 C 0.144725 3 C -0.217262 4 H 0.157421 5 H 0.157155 6 H 0.155963 7 O -0.573125 8 S 1.189065 9 O -0.676400 10 C -0.395354 11 H 0.180474 12 C -0.078613 13 C -0.287290 14 H 0.158086 15 H 0.157926 16 C 0.091274 17 C -0.385334 18 H 0.163491 19 H 0.163187 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052032 2 C 0.300688 3 C -0.060106 7 O -0.573125 8 S 1.189065 9 O -0.676400 10 C -0.214880 12 C -0.078613 13 C 0.028723 16 C 0.091274 17 C -0.058656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2613 Y= 0.9149 Z= -0.7596 Tot= 4.4241 N-N= 3.523686112306D+02 E-N=-6.327069528612D+02 KE=-3.451301196591D+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 -0.007865198 -0.007103872 -0.011672567 2 6 0.118570006 -0.152388546 0.053451010 3 6 -0.019863630 0.022323271 -0.032516975 4 1 0.002513789 -0.000427704 -0.000963882 5 1 -0.000199464 0.005715503 -0.009945567 6 1 0.002196773 -0.001231821 -0.000219302 7 8 -0.008859980 0.011626487 -0.013727981 8 16 -0.005324374 -0.005961822 0.016763441 9 8 0.020162790 -0.002601500 -0.009004327 10 6 -0.015759167 0.010487739 -0.005976033 11 1 0.001088024 -0.001103387 0.000700821 12 6 -0.063058387 0.102413466 0.009586539 13 6 -0.020833336 0.012473255 -0.003653108 14 1 -0.002502667 -0.001184687 0.001920780 15 1 -0.000754155 0.000130045 -0.001351945 16 6 0.001222488 0.006231507 0.007435631 17 6 0.000003019 0.000993200 -0.002196354 18 1 -0.000364852 -0.000301015 0.000593187 19 1 -0.000371678 -0.000090119 0.000776632 ------------------------------------------------------------------- Cartesian Forces: Max 0.152388546 RMS 0.032280844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.133775674 RMS 0.016250129 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01073 0.01094 0.01246 0.01721 0.01999 Eigenvalues --- 0.02177 0.02369 0.02945 0.02946 0.02971 Eigenvalues --- 0.02971 0.05195 0.05300 0.05541 0.07381 Eigenvalues --- 0.08196 0.08710 0.10433 0.11740 0.12585 Eigenvalues --- 0.13756 0.15989 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16685 0.19034 0.20938 Eigenvalues --- 0.21498 0.24806 0.24998 0.29643 0.30554 Eigenvalues --- 0.31535 0.32769 0.33192 0.33507 0.35628 Eigenvalues --- 0.35749 0.35868 0.35913 0.36008 0.36061 Eigenvalues --- 0.37321 0.49377 0.52393 0.58274 0.58729 Eigenvalues --- 0.93360 RFO step: Lambda=-6.78360519D-02 EMin= 1.07295378D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.04756641 RMS(Int)= 0.00153584 Iteration 2 RMS(Cart)= 0.00185705 RMS(Int)= 0.00034038 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00034037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53728 -0.00100 0.00000 -0.00779 -0.00805 2.52923 R2 2.04667 -0.00012 0.00000 -0.00021 -0.00021 2.04646 R3 2.82103 0.00630 0.00000 0.00556 0.00559 2.82662 R4 3.26690 -0.05805 0.00000 -0.18647 -0.18672 3.08018 R5 2.09459 0.00037 0.00000 0.00068 0.00068 2.09527 R6 2.72907 -0.00527 0.00000 -0.00478 -0.00474 2.72433 R7 2.56134 0.13378 0.00000 0.17679 0.17647 2.73781 R8 2.03987 -0.00758 0.00000 -0.01306 -0.01306 2.02681 R9 3.21652 0.00195 0.00000 0.00045 0.00068 3.21720 R10 2.75122 0.01164 0.00000 0.00858 0.00858 2.75980 R11 3.55128 0.00869 0.00000 0.01489 0.01497 3.56624 R12 2.08715 0.00011 0.00000 0.00020 0.00020 2.08735 R13 2.85326 0.00191 0.00000 -0.00558 -0.00523 2.84803 R14 2.51960 0.02295 0.00000 0.02587 0.02587 2.54548 R15 2.80503 -0.00573 0.00000 0.00401 0.00405 2.80908 R16 2.04475 0.00071 0.00000 0.00124 0.00124 2.04599 R17 2.04288 0.00102 0.00000 0.00176 0.00176 2.04465 R18 2.52333 0.00067 0.00000 0.00076 0.00076 2.52409 R19 2.04069 0.00004 0.00000 0.00007 0.00007 2.04076 R20 2.04219 -0.00003 0.00000 -0.00006 -0.00006 2.04213 A1 2.18552 -0.00342 0.00000 -0.00671 -0.00673 2.17879 A2 2.02638 0.00716 0.00000 0.01417 0.01413 2.04051 A3 2.07127 -0.00372 0.00000 -0.00739 -0.00741 2.06386 A4 1.91183 0.00027 0.00000 -0.00880 -0.00882 1.90301 A5 1.68490 0.01422 0.00000 0.05396 0.05449 1.73939 A6 1.84871 -0.00397 0.00000 0.00656 0.00662 1.85532 A7 1.80326 0.00075 0.00000 -0.00423 -0.00451 1.79875 A8 2.09669 0.00421 0.00000 0.00469 0.00444 2.10113 A9 2.07232 -0.01276 0.00000 -0.04057 -0.04108 2.03124 A10 1.95862 0.00560 0.00000 0.01380 0.01344 1.97205 A11 2.19877 0.00570 0.00000 0.02106 0.02113 2.21990 A12 2.12547 -0.01116 0.00000 -0.03432 -0.03425 2.09122 A13 2.03439 0.00260 0.00000 0.00147 0.00098 2.03537 A14 1.94231 -0.00971 0.00000 -0.00714 -0.00846 1.93385 A15 1.69176 0.00186 0.00000 -0.00062 -0.00116 1.69061 A16 1.66548 0.03231 0.00000 0.10303 0.10324 1.76872 A17 1.82951 -0.01152 0.00000 -0.01369 -0.01390 1.81561 A18 1.98944 0.00657 0.00000 0.00913 0.00885 1.99829 A19 1.92253 0.00267 0.00000 -0.00345 -0.00254 1.91999 A20 1.92082 -0.00066 0.00000 -0.00326 -0.00288 1.91793 A21 1.81543 0.01391 0.00000 0.01675 0.01620 1.83163 A22 1.97253 -0.01041 0.00000 -0.00543 -0.00565 1.96688 A23 2.05893 0.02674 0.00000 0.05295 0.05307 2.11200 A24 2.02725 -0.01832 0.00000 -0.02297 -0.02338 2.00387 A25 2.19182 -0.00802 0.00000 -0.02740 -0.02743 2.16439 A26 2.15354 0.00041 0.00000 0.00135 0.00132 2.15485 A27 2.15652 0.00078 0.00000 0.00256 0.00252 2.15904 A28 1.97306 -0.00116 0.00000 -0.00374 -0.00378 1.96929 A29 1.96103 0.00265 0.00000 -0.01116 -0.01070 1.95033 A30 2.13984 -0.00052 0.00000 0.00757 0.00732 2.14717 A31 2.18226 -0.00211 0.00000 0.00368 0.00343 2.18569 A32 2.15737 -0.00021 0.00000 -0.00065 -0.00066 2.15671 A33 2.15408 0.00044 0.00000 0.00146 0.00145 2.15553 A34 1.97159 -0.00022 0.00000 -0.00067 -0.00069 1.97091 D1 3.11623 0.01029 0.00000 0.02753 0.02773 -3.13923 D2 0.00203 0.00444 0.00000 0.00589 0.00569 0.00772 D3 -0.01862 0.00708 0.00000 0.01369 0.01377 -0.00486 D4 -3.13282 0.00123 0.00000 -0.00794 -0.00827 -3.14110 D5 -1.05796 0.00122 0.00000 0.00585 0.00612 -1.05184 D6 3.12388 0.00603 0.00000 0.01388 0.01404 3.13793 D7 0.88540 0.01260 0.00000 0.01679 0.01672 0.90211 D8 2.08991 -0.00176 0.00000 -0.00703 -0.00688 2.08303 D9 -0.01144 0.00305 0.00000 0.00100 0.00104 -0.01040 D10 -2.24992 0.00961 0.00000 0.00391 0.00371 -2.24621 D11 3.08008 -0.00142 0.00000 -0.00717 -0.00690 3.07318 D12 -0.08759 0.00444 0.00000 0.01438 0.01426 -0.07332 D13 1.21848 -0.00805 0.00000 -0.02243 -0.02207 1.19641 D14 -1.94919 -0.00219 0.00000 -0.00088 -0.00090 -1.95009 D15 -0.91790 0.00124 0.00000 -0.00256 -0.00262 -0.92052 D16 2.19761 0.00710 0.00000 0.01898 0.01854 2.21615 D17 -1.20773 0.01069 0.00000 0.03107 0.03172 -1.17602 D18 3.12232 0.00596 0.00000 0.02498 0.02523 -3.13564 D19 0.75044 0.01061 0.00000 0.05927 0.05833 0.80877 D20 -2.30951 0.00492 0.00000 0.02992 0.03029 -2.27922 D21 0.93518 0.00146 0.00000 0.00612 0.00612 0.94129 D22 -0.13496 0.00486 0.00000 0.02723 0.02745 -0.10751 D23 3.10972 0.00140 0.00000 0.00344 0.00328 3.11300 D24 2.10714 -0.00404 0.00000 -0.02200 -0.02111 2.08603 D25 -0.93136 -0.00750 0.00000 -0.04580 -0.04528 -0.97664 D26 1.97100 0.01671 0.00000 0.05854 0.05807 2.02907 D27 0.25007 -0.01746 0.00000 -0.05205 -0.05234 0.19774 D28 0.93797 -0.00754 0.00000 -0.02305 -0.02252 0.91545 D29 3.08429 -0.00701 0.00000 -0.02221 -0.02186 3.06243 D30 -1.08107 -0.01160 0.00000 -0.02061 -0.02063 -1.10170 D31 -1.02142 -0.00343 0.00000 -0.03322 -0.03343 -1.05484 D32 1.12490 -0.00290 0.00000 -0.03238 -0.03277 1.09213 D33 -3.04045 -0.00749 0.00000 -0.03078 -0.03154 -3.07199 D34 -0.87323 0.00738 0.00000 0.02183 0.02168 -0.85155 D35 2.27924 0.00559 0.00000 0.01379 0.01395 2.29318 D36 1.07926 0.00221 0.00000 0.01304 0.01271 1.09197 D37 -2.05145 0.00042 0.00000 0.00500 0.00497 -2.04648 D38 -3.12096 0.00468 0.00000 0.01676 0.01640 -3.10456 D39 0.03151 0.00289 0.00000 0.00872 0.00867 0.04018 D40 -3.02593 -0.00447 0.00000 -0.03436 -0.03444 -3.06037 D41 0.10235 -0.00230 0.00000 -0.01800 -0.01807 0.08428 D42 0.00183 -0.00101 0.00000 -0.00712 -0.00705 -0.00522 D43 3.13011 0.00115 0.00000 0.00924 0.00932 3.13943 D44 -0.11027 0.00455 0.00000 0.01564 0.01575 -0.09452 D45 3.02013 0.00640 0.00000 0.02394 0.02371 3.04384 D46 -3.13986 -0.00146 0.00000 -0.01559 -0.01464 3.12868 D47 -0.00947 0.00040 0.00000 -0.00729 -0.00667 -0.01614 D48 -0.00254 0.00038 0.00000 -0.00040 -0.00054 -0.00309 D49 3.12000 0.00171 0.00000 0.00970 0.00956 3.12956 D50 -3.13185 -0.00167 0.00000 -0.00939 -0.00925 -3.14110 D51 -0.00930 -0.00034 0.00000 0.00071 0.00085 -0.00845 Item Value Threshold Converged? Maximum Force 0.133776 0.000450 NO RMS Force 0.016250 0.000300 NO Maximum Displacement 0.173349 0.001800 NO RMS Displacement 0.047413 0.001200 NO Predicted change in Energy=-3.555159D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.316484 -0.991641 1.687011 2 6 0 -0.500306 -1.308664 -0.633463 3 6 0 -0.146211 -1.916181 0.837017 4 1 0 0.611688 -1.185115 2.710819 5 1 0 -0.298302 -2.959494 1.033765 6 1 0 -0.808248 -2.137444 -1.302544 7 8 0 0.829994 -0.996217 -1.092855 8 16 0 1.645409 0.254441 -0.274714 9 8 0 2.835465 -0.256823 0.399979 10 6 0 0.437471 0.405727 1.167307 11 1 0 0.819494 1.136272 1.902467 12 6 0 -1.383911 -0.183184 -0.406489 13 6 0 -2.536680 -0.056744 -1.091737 14 1 0 -3.190077 0.802449 -1.007574 15 1 0 -2.909867 -0.802010 -1.781658 16 6 0 -0.863548 0.837338 0.540845 17 6 0 -1.453703 2.003007 0.818343 18 1 0 -1.050944 2.726028 1.512074 19 1 0 -2.380727 2.324911 0.365787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480373 0.000000 3 C 1.338413 1.629962 0.000000 4 H 1.082941 3.526474 2.149418 0.000000 5 H 2.162668 2.354930 1.072540 2.605573 0.000000 6 H 3.393424 1.108772 2.250550 4.362366 2.528666 7 O 2.826901 1.441652 2.350259 3.814614 3.106448 8 S 2.677149 2.678823 3.026128 3.471932 3.977374 9 O 2.922614 3.647156 3.440184 3.338696 4.186479 10 C 1.495784 2.657317 2.416823 2.223412 3.447304 11 H 2.197147 3.761719 3.374202 2.466872 4.333521 12 C 2.815615 1.448785 2.466067 3.834565 3.310706 13 C 4.090968 2.433955 3.590535 5.064077 4.237222 14 H 4.772370 3.439712 4.478681 5.677171 5.165428 15 H 4.740987 2.716805 3.966942 5.721054 4.404726 16 C 2.459946 2.473109 2.860797 3.312918 3.870194 17 C 3.585536 3.739502 4.131576 4.243987 5.099782 18 H 3.965038 4.602746 4.777484 4.415696 5.755033 19 H 4.474382 4.211573 4.816843 5.174360 5.719057 6 7 8 9 10 6 H 0.000000 7 O 2.007537 0.000000 8 S 3.577427 1.702470 0.000000 9 O 4.439817 2.607139 1.460423 0.000000 10 C 3.757619 2.688467 1.887175 2.603487 0.000000 11 H 4.861981 3.676897 2.489956 2.874426 1.104580 12 C 2.225631 2.456317 3.063603 4.296388 2.478120 13 C 2.713159 3.495297 4.272498 5.578996 3.763341 14 H 3.795140 4.404933 4.921313 6.277772 4.248129 15 H 2.535692 3.807719 4.912994 6.169733 4.621655 16 C 3.500067 2.983116 2.701809 3.860017 1.507114 17 C 4.696607 4.226499 3.722467 4.866090 2.499924 18 H 5.624441 4.917183 4.070833 5.023777 2.778136 19 H 5.016835 4.844198 4.572402 5.820239 3.502562 11 12 13 14 15 11 H 0.000000 12 C 3.453583 0.000000 13 C 4.653220 1.347008 0.000000 14 H 4.965525 2.143598 1.082693 0.000000 15 H 5.589083 2.145362 1.081980 1.803334 0.000000 16 C 2.185408 1.486501 2.502814 2.794916 3.502699 17 C 2.663453 2.506894 3.010618 2.791112 4.092498 18 H 2.485613 3.500752 4.090363 3.824222 5.172168 19 H 3.743750 2.807239 2.796601 2.204327 3.830032 16 17 18 19 16 C 0.000000 17 C 1.335692 0.000000 18 H 2.132031 1.079924 0.000000 19 H 2.131983 1.080649 1.800886 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 0.560381 0.005903 1.695444 2 6 0 -0.457006 -1.441000 -0.043419 3 6 0 0.189191 -1.254650 1.441330 4 1 0 1.012058 0.343319 2.620052 5 1 0 0.272651 -2.099677 2.096544 6 1 0 -0.674426 -2.515263 -0.210940 7 8 0 0.717805 -1.216978 -0.848401 8 16 0 1.363295 0.358312 -0.834035 9 8 0 2.705078 0.363757 -0.257474 10 6 0 0.336581 1.009628 0.609250 11 1 0 0.653678 2.036938 0.862590 12 6 0 -1.511550 -0.453830 -0.154808 13 6 0 -2.742000 -0.797964 -0.581417 14 1 0 -3.537466 -0.082859 -0.748996 15 1 0 -3.042005 -1.816300 -0.790386 16 6 0 -1.091337 0.942947 0.131759 17 6 0 -1.862303 2.024253 -0.011286 18 1 0 -1.528659 3.028366 0.204756 19 1 0 -2.883360 1.986522 -0.363169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6627134 0.9772250 0.8590189 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 350.9718653256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999734 -0.018363 0.008932 -0.010736 Ang= -2.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.180395042739E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001587596 -0.000632426 -0.000569456 2 6 0.049486927 -0.070037923 0.052648758 3 6 -0.016600501 0.017181934 -0.029453551 4 1 0.001941076 -0.000139420 0.000243033 5 1 0.000503371 0.000594120 -0.003762558 6 1 -0.002521788 0.004910337 -0.002446217 7 8 -0.008883702 0.011590489 -0.011609449 8 16 -0.001645652 -0.003517436 0.012676123 9 8 0.004732240 0.000768098 -0.006062008 10 6 -0.005574382 0.003675838 -0.004457822 11 1 0.001170727 -0.001827028 0.000971017 12 6 -0.030490141 0.038938261 -0.016778518 13 6 0.005712229 0.000705949 0.006522228 14 1 -0.000352072 -0.001438232 0.001772989 15 1 0.001271059 0.000501129 -0.000068931 16 6 0.002541223 -0.001022966 0.000906383 17 6 0.000710633 0.000079902 -0.001355840 18 1 -0.000180567 -0.000181315 0.000305003 19 1 -0.000233085 -0.000149312 0.000518816 ------------------------------------------------------------------- Cartesian Forces: Max 0.070037923 RMS 0.016274956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039070019 RMS 0.006381853 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.48D-02 DEPred=-3.56D-02 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 3.42D-01 DXNew= 5.0454D-01 1.0246D+00 Trust test= 9.78D-01 RLast= 3.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01070 0.01125 0.01255 0.01721 0.01997 Eigenvalues --- 0.02207 0.02381 0.02945 0.02945 0.02970 Eigenvalues --- 0.02973 0.05193 0.05348 0.05572 0.07209 Eigenvalues --- 0.07841 0.08755 0.10288 0.11427 0.12389 Eigenvalues --- 0.13592 0.15554 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16066 0.18801 0.21186 Eigenvalues --- 0.21695 0.24999 0.25467 0.29632 0.30534 Eigenvalues --- 0.31638 0.32771 0.33192 0.33557 0.35627 Eigenvalues --- 0.35750 0.35869 0.35913 0.36008 0.36098 Eigenvalues --- 0.37329 0.51648 0.51808 0.58275 0.66021 Eigenvalues --- 0.93619 RFO step: Lambda=-2.00751746D-02 EMin= 1.07018646D-02 Quartic linear search produced a step of 0.87396. Iteration 1 RMS(Cart)= 0.05049579 RMS(Int)= 0.01551646 Iteration 2 RMS(Cart)= 0.01852066 RMS(Int)= 0.00262974 Iteration 3 RMS(Cart)= 0.00014152 RMS(Int)= 0.00262803 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00262803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52923 0.00351 -0.00703 0.00765 -0.00187 2.52737 R2 2.04646 0.00078 -0.00018 0.00400 0.00381 2.05028 R3 2.82662 0.00084 0.00488 -0.00757 -0.00332 2.82330 R4 3.08018 -0.03734 -0.16319 -0.19388 -0.35856 2.72162 R5 2.09527 -0.00149 0.00060 -0.00849 -0.00789 2.08738 R6 2.72433 -0.00328 -0.00414 -0.00470 -0.00766 2.71667 R7 2.73781 0.03907 0.15423 -0.02843 0.12508 2.86289 R8 2.02681 -0.00134 -0.01141 0.00612 -0.00530 2.02151 R9 3.21720 0.00020 0.00059 0.00133 0.00383 3.22103 R10 2.75980 0.00079 0.00750 -0.00657 0.00093 2.76073 R11 3.56624 -0.00096 0.01308 -0.03117 -0.01826 3.54798 R12 2.08735 -0.00016 0.00018 -0.00101 -0.00083 2.08652 R13 2.84803 -0.00156 -0.00457 -0.00683 -0.01016 2.83787 R14 2.54548 -0.00988 0.02261 -0.05419 -0.03157 2.51390 R15 2.80908 -0.00351 0.00354 -0.00372 0.00048 2.80956 R16 2.04599 -0.00079 0.00108 -0.00501 -0.00393 2.04207 R17 2.04465 -0.00074 0.00154 -0.00525 -0.00371 2.04093 R18 2.52409 -0.00046 0.00067 -0.00212 -0.00145 2.52264 R19 2.04076 0.00001 0.00006 -0.00003 0.00003 2.04079 R20 2.04213 -0.00006 -0.00005 -0.00024 -0.00029 2.04184 A1 2.17879 0.00044 -0.00588 0.00802 0.00244 2.18124 A2 2.04051 -0.00021 0.01235 -0.01040 0.00106 2.04157 A3 2.06386 -0.00024 -0.00648 0.00232 -0.00384 2.06002 A4 1.90301 0.00239 -0.00771 0.04868 0.03981 1.94282 A5 1.73939 0.01047 0.04762 0.09322 0.14385 1.88324 A6 1.85532 0.00080 0.00578 0.04087 0.05057 1.90589 A7 1.79875 0.00194 -0.00394 0.01402 -0.00252 1.79623 A8 2.10113 -0.00272 0.00388 -0.07314 -0.07408 2.02705 A9 2.03124 -0.00985 -0.03590 -0.08616 -0.13045 1.90079 A10 1.97205 0.00431 0.01174 0.02048 0.02963 2.00169 A11 2.21990 0.00117 0.01847 -0.00363 0.01482 2.23472 A12 2.09122 -0.00546 -0.02993 -0.01661 -0.04634 2.04488 A13 2.03537 0.00094 0.00086 -0.00778 -0.01046 2.02491 A14 1.93385 -0.00452 -0.00739 0.00911 -0.00003 1.93382 A15 1.69061 -0.00002 -0.00101 0.00094 -0.00459 1.68601 A16 1.76872 0.01416 0.09023 0.03594 0.12744 1.89616 A17 1.81561 -0.00100 -0.01215 0.01957 0.00603 1.82164 A18 1.99829 0.00162 0.00773 -0.01539 -0.00946 1.98883 A19 1.91999 0.00028 -0.00222 -0.00073 0.00078 1.92077 A20 1.91793 -0.00062 -0.00252 0.00072 0.00108 1.91901 A21 1.83163 0.00120 0.01416 -0.04104 -0.03039 1.80124 A22 1.96688 -0.00148 -0.00494 0.03303 0.02795 1.99482 A23 2.11200 0.00592 0.04638 -0.01327 0.03295 2.14495 A24 2.00387 -0.00583 -0.02043 -0.00910 -0.03270 1.97118 A25 2.16439 0.00015 -0.02398 0.02680 0.00267 2.16706 A26 2.15485 0.00000 0.00115 -0.00132 -0.00035 2.15451 A27 2.15904 -0.00073 0.00221 -0.00990 -0.00787 2.15117 A28 1.96929 0.00073 -0.00330 0.01118 0.00770 1.97698 A29 1.95033 0.00088 -0.00936 -0.00309 -0.01226 1.93806 A30 2.14717 -0.00039 0.00640 0.00012 0.00640 2.15356 A31 2.18569 -0.00049 0.00300 0.00298 0.00585 2.19154 A32 2.15671 -0.00012 -0.00058 -0.00053 -0.00121 2.15550 A33 2.15553 0.00020 0.00127 0.00069 0.00185 2.15738 A34 1.97091 -0.00008 -0.00060 -0.00003 -0.00073 1.97017 D1 -3.13923 0.00422 0.02423 0.03981 0.06550 -3.07373 D2 0.00772 0.00120 0.00497 -0.01275 -0.00853 -0.00081 D3 -0.00486 0.00303 0.01203 0.03101 0.04338 0.03853 D4 -3.14110 0.00000 -0.00723 -0.02156 -0.03064 3.11145 D5 -1.05184 0.00148 0.00535 -0.00365 0.00447 -1.04737 D6 3.13793 0.00202 0.01227 -0.00916 0.00435 -3.14091 D7 0.90211 0.00248 0.01461 -0.04120 -0.02694 0.87517 D8 2.08303 0.00037 -0.00602 -0.01182 -0.01603 2.06699 D9 -0.01040 0.00090 0.00091 -0.01733 -0.01615 -0.02655 D10 -2.24621 0.00136 0.00325 -0.04937 -0.04745 -2.29366 D11 3.07318 0.00130 -0.00603 0.01367 0.00882 3.08200 D12 -0.07332 0.00410 0.01246 0.06197 0.07452 0.00119 D13 1.19641 -0.00586 -0.01928 -0.05444 -0.07306 1.12336 D14 -1.95009 -0.00306 -0.00079 -0.00614 -0.00736 -1.95746 D15 -0.92052 0.00009 -0.00229 -0.01592 -0.01968 -0.94021 D16 2.21615 0.00289 0.01620 0.03238 0.04601 2.26217 D17 -1.17602 0.00626 0.02772 0.06530 0.09679 -1.07923 D18 -3.13564 -0.00018 0.02205 -0.02027 0.00085 -3.13479 D19 0.80877 0.00969 0.05098 0.13649 0.17884 0.98760 D20 -2.27922 0.00354 0.02647 0.04523 0.07189 -2.20734 D21 0.94129 0.00043 0.00535 -0.01570 -0.01005 0.93124 D22 -0.10751 0.00552 0.02399 0.09453 0.11408 0.00657 D23 3.11300 0.00241 0.00287 0.03360 0.03214 -3.13805 D24 2.08603 -0.00489 -0.01845 -0.05205 -0.06272 2.02331 D25 -0.97664 -0.00801 -0.03957 -0.11298 -0.14466 -1.12130 D26 2.02907 0.00560 0.05075 -0.03284 0.01625 2.04532 D27 0.19774 -0.00884 -0.04574 -0.07459 -0.12188 0.07586 D28 0.91545 -0.00402 -0.01968 -0.00508 -0.02142 0.89403 D29 3.06243 -0.00301 -0.01910 -0.01139 -0.02853 3.03390 D30 -1.10170 -0.00440 -0.01803 0.00421 -0.01257 -1.11427 D31 -1.05484 -0.00234 -0.02921 -0.02257 -0.05130 -1.10615 D32 1.09213 -0.00133 -0.02864 -0.02887 -0.05840 1.03373 D33 -3.07199 -0.00272 -0.02756 -0.01327 -0.04245 -3.11445 D34 -0.85155 0.00339 0.01895 0.02079 0.03889 -0.81266 D35 2.29318 0.00251 0.01219 0.01625 0.02893 2.32211 D36 1.09197 0.00295 0.01111 0.02260 0.03127 1.12324 D37 -2.04648 0.00207 0.00435 0.01806 0.02130 -2.02517 D38 -3.10456 0.00216 0.01434 0.01550 0.02801 -3.07655 D39 0.04018 0.00128 0.00758 0.01096 0.01805 0.05823 D40 -3.06037 -0.00342 -0.03010 -0.07514 -0.10575 3.11707 D41 0.08428 -0.00235 -0.01580 -0.05535 -0.07166 0.01262 D42 -0.00522 -0.00024 -0.00616 -0.01031 -0.01595 -0.02117 D43 3.13943 0.00082 0.00814 0.00948 0.01814 -3.12562 D44 -0.09452 0.00315 0.01376 0.03568 0.04968 -0.04484 D45 3.04384 0.00405 0.02072 0.04033 0.05990 3.10375 D46 3.12868 -0.00036 -0.01279 -0.02520 -0.03500 3.09369 D47 -0.01614 0.00054 -0.00583 -0.02055 -0.02477 -0.04091 D48 -0.00309 0.00016 -0.00047 -0.00415 -0.00531 -0.00839 D49 3.12956 0.00099 0.00836 0.01432 0.02199 -3.13163 D50 -3.14110 -0.00084 -0.00809 -0.00930 -0.01671 3.12538 D51 -0.00845 -0.00002 0.00074 0.00917 0.01059 0.00214 Item Value Threshold Converged? Maximum Force 0.039070 0.000450 NO RMS Force 0.006382 0.000300 NO Maximum Displacement 0.265763 0.001800 NO RMS Displacement 0.058209 0.001200 NO Predicted change in Energy=-1.465224D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271297 -1.005854 1.673340 2 6 0 -0.455710 -1.376548 -0.518927 3 6 0 -0.198493 -1.900858 0.797570 4 1 0 0.577284 -1.231443 2.689518 5 1 0 -0.346460 -2.950314 0.942778 6 1 0 -0.782871 -2.172606 -1.211307 7 8 0 0.799521 -0.957794 -1.080830 8 16 0 1.616071 0.283117 -0.244949 9 8 0 2.902735 -0.190651 0.259343 10 6 0 0.414665 0.401559 1.192980 11 1 0 0.806752 1.097585 1.955176 12 6 0 -1.368979 -0.173057 -0.406223 13 6 0 -2.507152 -0.063571 -1.086130 14 1 0 -3.175852 0.780499 -0.996047 15 1 0 -2.870845 -0.826219 -1.758834 16 6 0 -0.859095 0.854796 0.539278 17 6 0 -1.440386 2.028355 0.797899 18 1 0 -1.047608 2.745471 1.503406 19 1 0 -2.361395 2.354188 0.336335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.339228 0.000000 3 C 1.337425 1.440217 0.000000 4 H 1.084959 3.373759 2.151607 0.000000 5 H 2.167088 2.150641 1.069738 2.618955 0.000000 6 H 3.285387 1.104596 2.109723 4.237009 2.331387 7 O 2.804778 1.437601 2.326755 3.786793 3.062417 8 S 2.673892 2.668676 3.024770 3.461801 3.964505 9 O 3.096516 3.645712 3.582194 3.520898 4.317417 10 C 1.494025 2.617221 2.415250 2.220983 3.446298 11 H 2.188744 3.719721 3.367674 2.452812 4.329011 12 C 2.776443 1.514976 2.409243 3.806801 3.252461 13 C 4.027698 2.500808 3.500551 5.013301 4.137432 14 H 4.711637 3.504236 4.389921 5.631815 5.067886 15 H 4.656731 2.770038 3.851171 5.642840 4.264154 16 C 2.454771 2.502281 2.845476 3.322516 3.860630 17 C 3.592030 3.781135 4.120802 4.274985 5.099491 18 H 3.980054 4.629386 4.775727 4.456790 5.766098 19 H 4.473090 4.275687 4.795446 5.199044 5.706617 6 7 8 9 10 6 H 0.000000 7 O 1.999189 0.000000 8 S 3.566420 1.704498 0.000000 9 O 4.435612 2.609230 1.460915 0.000000 10 C 3.720351 2.676970 1.877511 2.722661 0.000000 11 H 4.821583 3.666328 2.481714 2.988067 1.104140 12 C 2.233803 2.402769 3.024009 4.323290 2.463538 13 C 2.727057 3.425456 4.222410 5.576139 3.734663 14 H 3.807036 4.339637 4.875866 6.282385 4.222233 15 H 2.544048 3.734781 4.863630 6.149083 4.584236 16 C 3.497930 2.942998 2.658623 3.914421 1.501738 17 C 4.702904 4.178982 3.670874 4.906805 2.498753 18 H 5.623809 4.878969 4.026800 5.076783 2.780023 19 H 5.037738 4.792596 4.521888 5.847496 3.500445 11 12 13 14 15 11 H 0.000000 12 C 3.453193 0.000000 13 C 4.645405 1.330300 0.000000 14 H 4.967031 2.126488 1.080615 0.000000 15 H 5.569525 2.124095 1.080016 1.804554 0.000000 16 C 2.199719 1.486753 2.490269 2.780307 3.486297 17 C 2.693557 2.510224 3.010600 2.790561 4.090439 18 H 2.521563 3.502538 4.089827 3.825938 5.169465 19 H 3.773176 2.814827 2.808952 2.216998 3.842429 16 17 18 19 16 C 0.000000 17 C 1.334925 0.000000 18 H 2.130665 1.079939 0.000000 19 H 2.132198 1.080494 1.800331 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 0.478787 -0.135304 1.711927 2 6 0 -0.387934 -1.452428 -0.016068 3 6 0 0.094791 -1.360550 1.337727 4 1 0 0.923434 0.111514 2.670315 5 1 0 0.158310 -2.270613 1.896377 6 1 0 -0.631964 -2.495515 -0.285423 7 8 0 0.704488 -1.140244 -0.896892 8 16 0 1.359662 0.426381 -0.749427 9 8 0 2.756306 0.366776 -0.325039 10 6 0 0.310544 0.962363 0.712462 11 1 0 0.643612 1.951516 1.072698 12 6 0 -1.490846 -0.434407 -0.221908 13 6 0 -2.693202 -0.756683 -0.691139 14 1 0 -3.493147 -0.041830 -0.820764 15 1 0 -2.977085 -1.766235 -0.949305 16 6 0 -1.084992 0.944488 0.158047 17 6 0 -1.842935 2.037089 0.040703 18 1 0 -1.518878 3.022447 0.341246 19 1 0 -2.850512 2.026957 -0.349365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6601249 0.9878477 0.8634851 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 351.8443529969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999510 -0.029970 0.008917 0.001042 Ang= -3.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.277556815806E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005755820 0.004606137 0.017422026 2 6 -0.009188393 0.003297702 -0.040866867 3 6 0.007604115 -0.017163850 0.039331661 4 1 0.000058582 0.000045338 0.000416737 5 1 0.000484356 -0.007633516 0.007845168 6 1 -0.004608431 0.000582697 -0.010005058 7 8 0.006062197 0.008559044 -0.007150306 8 16 0.005796486 -0.000740917 -0.002155732 9 8 -0.006180174 0.000967558 0.000141872 10 6 0.003761276 -0.001420138 0.002297611 11 1 -0.000647105 -0.000188101 0.000733957 12 6 -0.004448177 0.011634062 -0.003556419 13 6 -0.004833455 -0.002233326 -0.000725912 14 1 -0.000442189 0.000718503 -0.000867558 15 1 -0.000245579 0.000015311 -0.001612577 16 6 0.000632857 -0.001261763 -0.001412017 17 6 0.000175914 -0.000057142 0.000641513 18 1 0.000137651 0.000213036 -0.000135635 19 1 0.000124250 0.000059364 -0.000342463 ------------------------------------------------------------------- Cartesian Forces: Max 0.040866867 RMS 0.009110953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057205002 RMS 0.006718437 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.72D-03 DEPred=-1.47D-02 R= 6.63D-01 TightC=F SS= 1.41D+00 RLast= 6.18D-01 DXNew= 8.4853D-01 1.8541D+00 Trust test= 6.63D-01 RLast= 6.18D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01068 0.01160 0.01264 0.01716 0.01989 Eigenvalues --- 0.02211 0.02400 0.02945 0.02946 0.02959 Eigenvalues --- 0.02979 0.05076 0.05185 0.05665 0.06745 Eigenvalues --- 0.07380 0.08493 0.10650 0.11274 0.12087 Eigenvalues --- 0.13367 0.15972 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.18232 0.21123 0.21771 Eigenvalues --- 0.24997 0.25276 0.27865 0.29675 0.30744 Eigenvalues --- 0.31506 0.33019 0.33192 0.33988 0.35625 Eigenvalues --- 0.35751 0.35873 0.35913 0.36008 0.36436 Eigenvalues --- 0.38410 0.48308 0.52122 0.58275 0.65391 Eigenvalues --- 0.93712 RFO step: Lambda=-9.65749066D-03 EMin= 1.06795518D-02 Quartic linear search produced a step of -0.30129. Iteration 1 RMS(Cart)= 0.03796097 RMS(Int)= 0.00081245 Iteration 2 RMS(Cart)= 0.00070519 RMS(Int)= 0.00053222 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00053222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52737 0.00935 0.00056 0.01133 0.01230 2.53967 R2 2.05028 0.00040 -0.00115 0.00235 0.00120 2.05148 R3 2.82330 0.00531 0.00100 0.00364 0.00473 2.82802 R4 2.72162 0.05721 0.10803 0.06275 0.17105 2.89266 R5 2.08738 0.00722 0.00238 0.01106 0.01343 2.10082 R6 2.71667 0.00967 0.00231 0.01282 0.01468 2.73135 R7 2.86289 0.00977 -0.03769 0.06748 0.02980 2.89269 R8 2.02151 0.00849 0.00160 0.01289 0.01449 2.03600 R9 3.22103 0.00149 -0.00115 0.00257 0.00105 3.22208 R10 2.76073 -0.00571 -0.00028 -0.00351 -0.00379 2.75694 R11 3.54798 0.00352 0.00550 0.00087 0.00664 3.55462 R12 2.08652 0.00016 0.00025 -0.00004 0.00021 2.08673 R13 2.83787 0.00688 0.00306 0.01088 0.01384 2.85171 R14 2.51390 0.00624 0.00951 -0.00544 0.00407 2.51797 R15 2.80956 0.00469 -0.00014 0.00980 0.00954 2.81910 R16 2.04207 0.00076 0.00118 -0.00024 0.00094 2.04301 R17 2.04093 0.00108 0.00112 0.00043 0.00155 2.04248 R18 2.52264 0.00003 0.00044 -0.00055 -0.00011 2.52253 R19 2.04079 0.00010 -0.00001 0.00020 0.00019 2.04098 R20 2.04184 0.00006 0.00009 -0.00002 0.00007 2.04191 A1 2.18124 0.00036 -0.00074 0.00694 0.00616 2.18740 A2 2.04157 -0.00046 -0.00032 -0.01027 -0.01058 2.03099 A3 2.06002 0.00011 0.00116 0.00275 0.00386 2.06389 A4 1.94282 0.00759 -0.01200 0.07111 0.05904 2.00187 A5 1.88324 -0.00106 -0.04334 0.07018 0.02527 1.90851 A6 1.90589 -0.00175 -0.01524 0.00876 -0.00709 1.89880 A7 1.79623 0.00101 0.00076 -0.00003 0.00250 1.79874 A8 2.02705 -0.00297 0.02232 -0.05783 -0.03449 1.99256 A9 1.90079 -0.00288 0.03930 -0.08802 -0.04690 1.85389 A10 2.00169 -0.00573 -0.00893 0.00486 -0.00371 1.99798 A11 2.23472 -0.00413 -0.00447 -0.01704 -0.02142 2.21331 A12 2.04488 0.00987 0.01396 0.00962 0.02356 2.06844 A13 2.02491 -0.00175 0.00315 -0.00477 -0.00178 2.02313 A14 1.93382 0.00159 0.00001 0.00952 0.00957 1.94339 A15 1.68601 0.00579 0.00138 0.01379 0.01597 1.70199 A16 1.89616 -0.00528 -0.03840 0.04839 0.00983 1.90599 A17 1.82164 0.00652 -0.00182 0.01795 0.01649 1.83813 A18 1.98883 -0.00687 0.00285 -0.02616 -0.02292 1.96591 A19 1.92077 0.00557 -0.00024 0.02121 0.02039 1.94116 A20 1.91901 0.00165 -0.00032 0.00187 0.00102 1.92003 A21 1.80124 -0.00760 0.00916 -0.02466 -0.01502 1.78622 A22 1.99482 0.00117 -0.00842 0.01048 0.00205 1.99688 A23 2.14495 -0.00042 -0.00993 0.01281 0.00288 2.14783 A24 1.97118 -0.00364 0.00985 -0.02210 -0.01178 1.95939 A25 2.16706 0.00406 -0.00080 0.00913 0.00830 2.17535 A26 2.15451 0.00040 0.00011 0.00153 0.00166 2.15616 A27 2.15117 0.00036 0.00237 -0.00207 0.00032 2.15149 A28 1.97698 -0.00072 -0.00232 0.00064 -0.00166 1.97532 A29 1.93806 0.00694 0.00370 0.01740 0.02127 1.95933 A30 2.15356 -0.00391 -0.00193 -0.00967 -0.01171 2.14185 A31 2.19154 -0.00302 -0.00176 -0.00767 -0.00955 2.18199 A32 2.15550 0.00016 0.00036 0.00001 0.00040 2.15590 A33 2.15738 -0.00020 -0.00056 0.00006 -0.00047 2.15691 A34 1.97017 0.00005 0.00022 -0.00021 0.00004 1.97021 D1 -3.07373 -0.00045 -0.01973 0.04190 0.02175 -3.05198 D2 -0.00081 0.00004 0.00257 -0.00388 -0.00094 -0.00175 D3 0.03853 -0.00040 -0.01307 0.01770 0.00437 0.04289 D4 3.11145 0.00009 0.00923 -0.02808 -0.01833 3.09312 D5 -1.04737 0.00177 -0.00135 -0.00133 -0.00327 -1.05064 D6 -3.14091 -0.00076 -0.00131 -0.00104 -0.00253 3.13975 D7 0.87517 -0.00147 0.00812 -0.01213 -0.00373 0.87144 D8 2.06699 0.00183 0.00483 -0.02370 -0.01931 2.04768 D9 -0.02655 -0.00071 0.00487 -0.02341 -0.01857 -0.04512 D10 -2.29366 -0.00142 0.01429 -0.03450 -0.01977 -2.31342 D11 3.08200 0.00106 -0.00266 0.01668 0.01389 3.09589 D12 0.00119 0.00113 -0.02245 0.05830 0.03633 0.03752 D13 1.12336 -0.00341 0.02201 -0.05828 -0.03736 1.08599 D14 -1.95746 -0.00334 0.00222 -0.01666 -0.01492 -1.97238 D15 -0.94021 0.00160 0.00593 0.00213 0.00845 -0.93176 D16 2.26217 0.00167 -0.01386 0.04376 0.03089 2.29306 D17 -1.07923 0.00487 -0.02916 0.12088 0.09079 -0.98843 D18 -3.13479 -0.00378 -0.00026 0.01004 0.00977 -3.12502 D19 0.98760 0.00059 -0.05388 0.12229 0.07022 1.05782 D20 -2.20734 -0.00431 -0.02166 0.02097 -0.00048 -2.20782 D21 0.93124 -0.00366 0.00303 -0.03663 -0.03334 0.89790 D22 0.00657 0.00219 -0.03437 0.07984 0.04631 0.05287 D23 -3.13805 0.00284 -0.00968 0.02225 0.01345 -3.12459 D24 2.02331 -0.00039 0.01890 -0.01801 -0.00066 2.02264 D25 -1.12130 0.00026 0.04359 -0.07561 -0.03352 -1.15482 D26 2.04532 -0.00098 -0.00489 -0.03897 -0.04369 2.00162 D27 0.07586 0.00174 0.03672 -0.10162 -0.06510 0.01076 D28 0.89403 0.00683 0.00645 0.05985 0.06562 0.95965 D29 3.03390 0.00340 0.00859 0.04036 0.04863 3.08253 D30 -1.11427 0.00122 0.00379 0.03941 0.04295 -1.07132 D31 -1.10615 0.00413 0.01546 0.02997 0.04519 -1.06095 D32 1.03373 0.00070 0.01760 0.01048 0.02820 1.06193 D33 -3.11445 -0.00148 0.01279 0.00953 0.02252 -3.09192 D34 -0.81266 -0.00589 -0.01172 -0.02192 -0.03345 -0.84612 D35 2.32211 -0.00499 -0.00872 -0.01200 -0.02069 2.30142 D36 1.12324 0.00003 -0.00942 -0.00512 -0.01411 1.10913 D37 -2.02517 0.00093 -0.00642 0.00480 -0.00134 -2.02652 D38 -3.07655 -0.00230 -0.00844 -0.01340 -0.02152 -3.09806 D39 0.05823 -0.00139 -0.00544 -0.00348 -0.00875 0.04948 D40 3.11707 0.00101 0.03186 -0.06297 -0.03105 3.08602 D41 0.01262 -0.00060 0.02159 -0.06676 -0.04512 -0.03250 D42 -0.02117 0.00030 0.00481 0.00119 0.00594 -0.01522 D43 -3.12562 -0.00131 -0.00546 -0.00261 -0.00812 -3.13374 D44 -0.04484 -0.00196 -0.01497 0.02698 0.01218 -0.03266 D45 3.10375 -0.00288 -0.01805 0.01681 -0.00093 3.10282 D46 3.09369 -0.00131 0.01054 -0.03146 -0.02130 3.07239 D47 -0.04091 -0.00223 0.00746 -0.04163 -0.03441 -0.07531 D48 -0.00839 -0.00031 0.00160 -0.00957 -0.00779 -0.01618 D49 -3.13163 -0.00083 -0.00663 0.00053 -0.00591 -3.13754 D50 3.12538 0.00076 0.00503 0.00191 0.00676 3.13214 D51 0.00214 0.00024 -0.00319 0.01201 0.00864 0.01078 Item Value Threshold Converged? Maximum Force 0.057205 0.000450 NO RMS Force 0.006718 0.000300 NO Maximum Displacement 0.178427 0.001800 NO RMS Displacement 0.037985 0.001200 NO Predicted change in Energy=-7.903382D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.285401 -1.007174 1.722712 2 6 0 -0.459235 -1.384678 -0.548178 3 6 0 -0.183993 -1.922806 0.858165 4 1 0 0.612896 -1.211660 2.737331 5 1 0 -0.302667 -2.978584 1.037197 6 1 0 -0.804165 -2.148522 -1.278556 7 8 0 0.776160 -0.910916 -1.129937 8 16 0 1.610321 0.280390 -0.239900 9 8 0 2.895406 -0.217160 0.239076 10 6 0 0.412044 0.391521 1.205793 11 1 0 0.800803 1.091966 1.965804 12 6 0 -1.375969 -0.163734 -0.438320 13 6 0 -2.520893 -0.051545 -1.110628 14 1 0 -3.198236 0.783985 -1.001541 15 1 0 -2.875853 -0.798945 -1.806043 16 6 0 -0.861912 0.843329 0.534843 17 6 0 -1.437378 2.019038 0.796403 18 1 0 -1.048328 2.727281 1.513007 19 1 0 -2.350923 2.354871 0.327149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.419490 0.000000 3 C 1.343933 1.530731 0.000000 4 H 1.085596 3.460342 2.161487 0.000000 5 H 2.168459 2.253544 1.077405 2.617389 0.000000 6 H 3.390788 1.111705 2.236322 4.360403 2.510621 7 O 2.896156 1.445371 2.428655 3.882379 3.183644 8 S 2.695381 2.674052 3.046208 3.476345 3.988911 9 O 3.104420 3.638198 3.574242 3.527061 4.300015 10 C 1.496526 2.643941 2.414998 2.226239 3.449180 11 H 2.175114 3.747208 3.359396 2.436649 4.318487 12 C 2.853349 1.530743 2.489179 3.890822 3.354476 13 C 4.100771 2.518735 3.583135 5.096399 4.254555 14 H 4.771324 3.522891 4.457677 5.699692 5.166982 15 H 4.742257 2.786638 3.950592 5.743165 4.410910 16 C 2.480266 2.509801 2.866289 3.353952 3.895142 17 C 3.603328 3.788133 4.136777 4.290482 5.130476 18 H 3.971016 4.637211 4.774852 4.446785 5.774020 19 H 4.494568 4.281227 4.824529 5.226216 5.757192 6 7 8 9 10 6 H 0.000000 7 O 2.012756 0.000000 8 S 3.578850 1.705052 0.000000 9 O 4.440743 2.616620 1.458910 0.000000 10 C 3.755393 2.698992 1.881023 2.733519 0.000000 11 H 4.858246 3.687243 2.485780 3.013762 1.104252 12 C 2.229875 2.380815 3.025649 4.325086 2.491668 13 C 2.715265 3.407264 4.235006 5.584391 3.763540 14 H 3.795775 4.322615 4.894479 6.298722 4.249761 15 H 2.528140 3.715758 4.872733 6.150481 4.615044 16 C 3.498989 2.920985 2.651239 3.915298 1.509062 17 C 4.698402 4.146706 3.658592 4.907568 2.497354 18 H 5.623691 4.852875 4.016015 5.083865 2.771795 19 H 5.025067 4.750486 4.507379 5.843549 3.501534 11 12 13 14 15 11 H 0.000000 12 C 3.477777 0.000000 13 C 4.669659 1.332454 0.000000 14 H 4.989218 2.129799 1.081113 0.000000 15 H 5.596443 2.126925 1.080836 1.804667 0.000000 16 C 2.207734 1.491803 2.502117 2.796856 3.497537 17 C 2.690059 2.508547 3.016304 2.803316 4.096702 18 H 2.509695 3.503284 4.095581 3.836855 5.175927 19 H 3.770078 2.807106 2.808368 2.225093 3.843516 16 17 18 19 16 C 0.000000 17 C 1.334866 0.000000 18 H 2.130923 1.080041 0.000000 19 H 2.131912 1.080531 1.800473 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 0.524071 -0.069514 1.752070 2 6 0 -0.390789 -1.469580 0.003705 3 6 0 0.140124 -1.316843 1.431269 4 1 0 0.998167 0.221148 2.684414 5 1 0 0.244100 -2.200644 2.038631 6 1 0 -0.666633 -2.508296 -0.280665 7 8 0 0.658180 -1.141588 -0.935008 8 16 0 1.348792 0.408489 -0.769125 9 8 0 2.750889 0.325770 -0.374537 10 6 0 0.324495 0.978066 0.702148 11 1 0 0.658442 1.978054 1.030593 12 6 0 -1.502760 -0.441964 -0.221465 13 6 0 -2.717548 -0.769749 -0.659964 14 1 0 -3.523385 -0.058191 -0.774490 15 1 0 -3.002277 -1.780034 -0.917760 16 6 0 -1.080080 0.939166 0.151761 17 6 0 -1.833303 2.033117 0.018372 18 1 0 -1.505510 3.021581 0.304695 19 1 0 -2.841389 2.020907 -0.370420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6307152 0.9736932 0.8652227 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 350.3253114735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.011365 -0.006953 0.001167 Ang= 1.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.329383492222E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001035218 -0.000597076 -0.002709808 2 6 -0.000606411 -0.002524615 0.006374937 3 6 0.003461306 0.008067660 -0.012984409 4 1 -0.001320352 0.000039109 -0.000603071 5 1 -0.001077415 0.000271439 0.000813195 6 1 0.000550539 0.000811789 0.002182652 7 8 -0.001414981 -0.000337328 0.005233216 8 16 0.004117891 0.001396464 -0.002645870 9 8 -0.005669297 -0.000145838 0.001304297 10 6 0.000998607 -0.003700969 -0.000326543 11 1 -0.000887479 0.001066284 -0.000375575 12 6 0.000643133 0.000863952 0.006638075 13 6 -0.000269498 -0.002098267 0.000371580 14 1 0.000341700 0.000751001 -0.001101014 15 1 -0.000201650 -0.000000582 -0.000594495 16 6 0.002271590 -0.004154286 -0.001937110 17 6 -0.000103826 -0.000046939 0.000861376 18 1 0.000040357 0.000185590 -0.000112056 19 1 0.000161005 0.000152612 -0.000389377 ------------------------------------------------------------------- Cartesian Forces: Max 0.012984409 RMS 0.002952803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013414673 RMS 0.001921748 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.18D-03 DEPred=-7.90D-03 R= 6.56D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 1.4270D+00 9.1092D-01 Trust test= 6.56D-01 RLast= 3.04D-01 DXMaxT set to 9.11D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01056 0.01144 0.01243 0.01703 0.01971 Eigenvalues --- 0.02220 0.02416 0.02945 0.02946 0.02957 Eigenvalues --- 0.02979 0.05067 0.05223 0.05480 0.06747 Eigenvalues --- 0.07388 0.08426 0.10568 0.11278 0.12105 Eigenvalues --- 0.13706 0.15885 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.18370 0.21094 0.21794 Eigenvalues --- 0.24998 0.25406 0.28891 0.30143 0.31452 Eigenvalues --- 0.31795 0.33121 0.33192 0.35233 0.35654 Eigenvalues --- 0.35750 0.35871 0.35912 0.36008 0.36564 Eigenvalues --- 0.41888 0.48965 0.53532 0.58277 0.65392 Eigenvalues --- 0.93530 RFO step: Lambda=-1.18424101D-03 EMin= 1.05627570D-02 Quartic linear search produced a step of -0.21673. Iteration 1 RMS(Cart)= 0.01865379 RMS(Int)= 0.00039755 Iteration 2 RMS(Cart)= 0.00042636 RMS(Int)= 0.00020506 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00020506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53967 -0.00357 -0.00267 -0.00164 -0.00419 2.53548 R2 2.05148 -0.00097 -0.00026 -0.00211 -0.00237 2.04911 R3 2.82802 -0.00369 -0.00102 -0.00506 -0.00617 2.82186 R4 2.89266 -0.01341 -0.03707 0.00784 -0.02904 2.86362 R5 2.10082 -0.00216 -0.00291 -0.00065 -0.00357 2.09725 R6 2.73135 -0.00257 -0.00318 0.00063 -0.00263 2.72873 R7 2.89269 -0.00262 -0.00646 -0.00147 -0.00787 2.88481 R8 2.03600 -0.00001 -0.00314 0.00425 0.00111 2.03711 R9 3.22208 -0.00164 -0.00023 -0.00141 -0.00168 3.22040 R10 2.75694 -0.00452 0.00082 -0.00478 -0.00396 2.75298 R11 3.55462 -0.00200 -0.00144 -0.00333 -0.00471 3.54991 R12 2.08673 0.00011 -0.00005 0.00038 0.00034 2.08707 R13 2.85171 -0.00281 -0.00300 -0.00395 -0.00708 2.84463 R14 2.51797 0.00067 -0.00088 0.00521 0.00433 2.52230 R15 2.81910 -0.00343 -0.00207 -0.00709 -0.00924 2.80986 R16 2.04301 0.00026 -0.00020 0.00118 0.00098 2.04399 R17 2.04248 0.00045 -0.00034 0.00177 0.00144 2.04392 R18 2.52253 0.00029 0.00002 0.00049 0.00051 2.52304 R19 2.04098 0.00006 -0.00004 0.00019 0.00015 2.04113 R20 2.04191 0.00008 -0.00001 0.00022 0.00020 2.04211 A1 2.18740 -0.00001 -0.00134 -0.00040 -0.00182 2.18558 A2 2.03099 -0.00066 0.00229 -0.00183 0.00049 2.03148 A3 2.06389 0.00068 -0.00084 0.00291 0.00197 2.06586 A4 2.00187 -0.00062 -0.01280 0.00492 -0.00790 1.99396 A5 1.90851 -0.00194 -0.00548 -0.01913 -0.02432 1.88419 A6 1.89880 0.00022 0.00154 -0.00329 -0.00171 1.89708 A7 1.79874 0.00066 -0.00054 0.00686 0.00650 1.80524 A8 1.99256 0.00032 0.00748 0.00156 0.00898 2.00154 A9 1.85389 0.00138 0.01017 0.00861 0.01872 1.87261 A10 1.99798 0.00255 0.00080 0.00416 0.00450 2.00248 A11 2.21331 -0.00173 0.00464 -0.00961 -0.00595 2.20736 A12 2.06844 -0.00071 -0.00511 0.01090 0.00483 2.07327 A13 2.02313 0.00160 0.00039 0.01089 0.01139 2.03452 A14 1.94339 0.00053 -0.00207 -0.00947 -0.01227 1.93112 A15 1.70199 -0.00222 -0.00346 -0.00678 -0.01022 1.69177 A16 1.90599 -0.00421 -0.00213 -0.03465 -0.03703 1.86896 A17 1.83813 -0.00082 -0.00357 0.00292 -0.00071 1.83742 A18 1.96591 0.00168 0.00497 0.00319 0.00820 1.97411 A19 1.94116 -0.00152 -0.00442 -0.00059 -0.00511 1.93606 A20 1.92003 -0.00042 -0.00022 0.00355 0.00321 1.92324 A21 1.78622 0.00159 0.00326 0.00138 0.00480 1.79102 A22 1.99688 -0.00056 -0.00045 -0.00943 -0.00986 1.98702 A23 2.14783 -0.00186 -0.00062 -0.00627 -0.00714 2.14069 A24 1.95939 -0.00048 0.00255 -0.00165 0.00065 1.96005 A25 2.17535 0.00236 -0.00180 0.00911 0.00707 2.18242 A26 2.15616 0.00012 -0.00036 0.00129 0.00073 2.15689 A27 2.15149 0.00023 -0.00007 0.00214 0.00188 2.15337 A28 1.97532 -0.00033 0.00036 -0.00267 -0.00251 1.97281 A29 1.95933 0.00027 -0.00461 0.00598 0.00117 1.96050 A30 2.14185 -0.00043 0.00254 -0.00416 -0.00152 2.14033 A31 2.18199 0.00016 0.00207 -0.00180 0.00037 2.18236 A32 2.15590 0.00020 -0.00009 0.00122 0.00110 2.15700 A33 2.15691 -0.00016 0.00010 -0.00098 -0.00091 2.15600 A34 1.97021 -0.00003 -0.00001 0.00001 -0.00004 1.97018 D1 -3.05198 -0.00135 -0.00471 -0.05248 -0.05726 -3.10924 D2 -0.00175 0.00010 0.00020 0.02008 0.01997 0.01822 D3 0.04289 -0.00107 -0.00095 -0.03488 -0.03591 0.00698 D4 3.09312 0.00037 0.00397 0.03769 0.04132 3.13444 D5 -1.05064 -0.00036 0.00071 0.01484 0.01536 -1.03528 D6 3.13975 -0.00026 0.00055 0.00687 0.00729 -3.13614 D7 0.87144 0.00039 0.00081 0.01768 0.01833 0.88978 D8 2.04768 -0.00012 0.00419 0.03106 0.03508 2.08276 D9 -0.04512 -0.00002 0.00402 0.02310 0.02701 -0.01811 D10 -2.31342 0.00063 0.00428 0.03390 0.03805 -2.27537 D11 3.09589 0.00028 -0.00301 0.01824 0.01540 3.11129 D12 0.03752 -0.00096 -0.00787 -0.04673 -0.05486 -0.01733 D13 1.08599 0.00112 0.00810 0.01953 0.02790 1.11389 D14 -1.97238 -0.00012 0.00323 -0.04545 -0.04235 -2.01473 D15 -0.93176 0.00041 -0.00183 0.02152 0.01977 -0.91199 D16 2.29306 -0.00083 -0.00670 -0.04345 -0.05049 2.24257 D17 -0.98843 -0.00139 -0.01968 0.00480 -0.01488 -1.00331 D18 -3.12502 -0.00007 -0.00212 0.00470 0.00263 -3.12239 D19 1.05782 -0.00136 -0.01522 -0.00410 -0.01933 1.03849 D20 -2.20782 -0.00050 0.00010 -0.02102 -0.02075 -2.22857 D21 0.89790 0.00007 0.00722 0.01425 0.02142 0.91933 D22 0.05287 -0.00089 -0.01004 -0.01588 -0.02574 0.02714 D23 -3.12459 -0.00031 -0.00292 0.01939 0.01644 -3.10815 D24 2.02264 0.00092 0.00014 -0.00156 -0.00135 2.02129 D25 -1.15482 0.00149 0.00726 0.03371 0.04082 -1.11400 D26 2.00162 -0.00461 0.00947 -0.05153 -0.04200 1.95963 D27 0.01076 0.00102 0.01411 -0.00641 0.00761 0.01838 D28 0.95965 -0.00152 -0.01422 0.00812 -0.00602 0.95363 D29 3.08253 -0.00022 -0.01054 0.01562 0.00515 3.08768 D30 -1.07132 -0.00019 -0.00931 0.00709 -0.00210 -1.07342 D31 -1.06095 0.00023 -0.00979 0.03254 0.02251 -1.03845 D32 1.06193 0.00152 -0.00611 0.04003 0.03368 1.09561 D33 -3.09192 0.00156 -0.00488 0.03151 0.02643 -3.06549 D34 -0.84612 0.00134 0.00725 0.01710 0.02440 -0.82171 D35 2.30142 0.00103 0.00448 0.01290 0.01743 2.31886 D36 1.10913 0.00062 0.00306 0.02091 0.02400 1.13313 D37 -2.02652 0.00030 0.00029 0.01670 0.01703 -2.00948 D38 -3.09806 0.00084 0.00466 0.02135 0.02598 -3.07209 D39 0.04948 0.00052 0.00190 0.01715 0.01901 0.06848 D40 3.08602 0.00142 0.00673 0.05496 0.06172 -3.13545 D41 -0.03250 -0.00001 0.00978 0.01179 0.02160 -0.01091 D42 -0.01522 0.00085 -0.00129 0.01556 0.01425 -0.00098 D43 -3.13374 -0.00058 0.00176 -0.02761 -0.02588 3.12357 D44 -0.03266 -0.00006 -0.00264 -0.03192 -0.03462 -0.06728 D45 3.10282 0.00026 0.00020 -0.02761 -0.02746 3.07536 D46 3.07239 0.00042 0.00462 0.00362 0.00840 3.08079 D47 -0.07531 0.00074 0.00746 0.00794 0.01556 -0.05975 D48 -0.01618 0.00033 0.00169 0.00775 0.00941 -0.00676 D49 -3.13754 -0.00019 0.00128 -0.00915 -0.00790 3.13775 D50 3.13214 -0.00002 -0.00147 0.00297 0.00154 3.13368 D51 0.01078 -0.00055 -0.00187 -0.01393 -0.01577 -0.00500 Item Value Threshold Converged? Maximum Force 0.013415 0.000450 NO RMS Force 0.001922 0.000300 NO Maximum Displacement 0.077970 0.001800 NO RMS Displacement 0.018723 0.001200 NO Predicted change in Energy=-8.896509D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.291384 -1.007096 1.705307 2 6 0 -0.458004 -1.376549 -0.552972 3 6 0 -0.156018 -1.919482 0.829183 4 1 0 0.585141 -1.213864 2.728416 5 1 0 -0.301135 -2.971019 1.017015 6 1 0 -0.798479 -2.143348 -1.279464 7 8 0 0.779492 -0.899492 -1.124022 8 16 0 1.616211 0.294073 -0.241148 9 8 0 2.868795 -0.236395 0.280336 10 6 0 0.415948 0.392742 1.200556 11 1 0 0.793400 1.096593 1.963375 12 6 0 -1.387125 -0.173303 -0.413785 13 6 0 -2.534107 -0.067299 -1.088130 14 1 0 -3.200714 0.780453 -1.005202 15 1 0 -2.885202 -0.815030 -1.786327 16 6 0 -0.858893 0.840511 0.537037 17 6 0 -1.428494 2.020330 0.794271 18 1 0 -1.027600 2.737104 1.495824 19 1 0 -2.341120 2.357729 0.324108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.407882 0.000000 3 C 1.341719 1.515362 0.000000 4 H 1.084343 3.447045 2.157383 0.000000 5 H 2.163751 2.243167 1.077994 2.608060 0.000000 6 H 3.374570 1.109818 2.215685 4.340673 2.491225 7 O 2.873140 1.443980 2.393861 3.870127 3.169072 8 S 2.690147 2.681525 3.030879 3.486444 3.989989 9 O 3.044269 3.614131 3.504784 3.487638 4.250802 10 C 1.493263 2.639894 2.410693 2.223548 3.444239 11 H 2.178101 3.743586 3.359239 2.442718 4.317299 12 C 2.828984 1.526578 2.471788 3.853055 3.324722 13 C 4.082879 2.512118 3.572391 5.060666 4.224853 14 H 4.768326 3.518470 4.463719 5.678900 5.154654 15 H 4.724309 2.779885 3.938166 5.708350 4.380002 16 C 2.470150 2.502836 2.863030 3.332841 3.881911 17 C 3.599065 3.780965 4.140353 4.272663 5.121925 18 H 3.975252 4.630782 4.784125 4.441887 5.774052 19 H 4.489970 4.273199 4.829524 5.205764 5.747801 6 7 8 9 10 6 H 0.000000 7 O 2.015274 0.000000 8 S 3.584668 1.704161 0.000000 9 O 4.417957 2.603288 1.456815 0.000000 10 C 3.749278 2.684343 1.878530 2.694268 0.000000 11 H 4.852555 3.676489 2.486157 2.986091 1.104431 12 C 2.230915 2.392910 3.044384 4.312614 2.485474 13 C 2.712747 3.416691 4.251248 5.576078 3.761988 14 H 3.794017 4.321849 4.901338 6.286934 4.253932 15 H 2.525025 3.725019 4.886759 6.141205 4.612785 16 C 3.493815 2.910504 2.651472 3.888609 1.505315 17 C 4.693986 4.132846 3.649970 4.880946 2.493206 18 H 5.619032 4.832598 3.996899 5.049852 2.768943 19 H 5.021043 4.737593 4.498740 5.820190 3.497251 11 12 13 14 15 11 H 0.000000 12 C 3.466730 0.000000 13 C 4.662470 1.334745 0.000000 14 H 4.986516 2.132728 1.081631 0.000000 15 H 5.589873 2.130709 1.081595 1.804237 0.000000 16 C 2.197746 1.486914 2.504323 2.804681 3.499253 17 C 2.675239 2.504623 3.020597 2.813568 4.101311 18 H 2.495179 3.499476 4.100129 3.847862 5.180816 19 H 3.755380 2.803697 2.812902 2.234674 3.849202 16 17 18 19 16 C 0.000000 17 C 1.335136 0.000000 18 H 2.131853 1.080119 0.000000 19 H 2.131733 1.080638 1.800606 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 0.530672 -0.092644 1.731317 2 6 0 -0.397395 -1.464982 -0.016045 3 6 0 0.161334 -1.335611 1.386598 4 1 0 0.976332 0.187099 2.679437 5 1 0 0.238167 -2.219829 1.998419 6 1 0 -0.671981 -2.501171 -0.303467 7 8 0 0.653265 -1.125957 -0.946773 8 16 0 1.350641 0.419906 -0.779028 9 8 0 2.732782 0.313998 -0.330945 10 6 0 0.331449 0.969071 0.700344 11 1 0 0.658128 1.968408 1.038536 12 6 0 -1.511753 -0.437164 -0.195587 13 6 0 -2.729695 -0.764392 -0.632719 14 1 0 -3.528299 -0.048055 -0.770622 15 1 0 -3.014863 -1.772829 -0.900271 16 6 0 -1.073704 0.938212 0.161300 17 6 0 -1.819125 2.038184 0.030936 18 1 0 -1.479213 3.026233 0.304573 19 1 0 -2.827613 2.033278 -0.357272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6452896 0.9808310 0.8667211 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 351.0045682406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004804 -0.001268 0.001164 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338032924025E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000416892 -0.000374022 0.001569551 2 6 0.002077996 -0.004539532 0.003382281 3 6 -0.002966007 0.002264335 -0.003448530 4 1 0.000321919 -0.000176678 -0.000242706 5 1 0.000858602 -0.000542474 0.000443860 6 1 0.000077869 0.001062829 0.000007786 7 8 -0.001330944 0.002523605 -0.000897510 8 16 0.001031380 -0.001970033 0.000166030 9 8 -0.000629686 0.000310959 0.000062052 10 6 0.001022737 0.000334236 -0.000220806 11 1 -0.000055406 0.000425132 0.000188061 12 6 -0.001830929 0.002663807 -0.001413420 13 6 0.002312307 -0.000525491 -0.000060393 14 1 -0.000149994 -0.000282826 0.000358265 15 1 -0.000193508 -0.000178078 0.000424545 16 6 -0.000836092 -0.001869116 -0.000161313 17 6 0.000089161 0.000928086 -0.000236058 18 1 -0.000141678 -0.000024812 0.000049437 19 1 -0.000074618 -0.000029927 0.000028867 ------------------------------------------------------------------- Cartesian Forces: Max 0.004539532 RMS 0.001370648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002570268 RMS 0.000515734 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -8.65D-04 DEPred=-8.90D-04 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 1.5320D+00 6.2140D-01 Trust test= 9.72D-01 RLast= 2.07D-01 DXMaxT set to 9.11D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01030 0.01194 0.01248 0.01725 0.01979 Eigenvalues --- 0.02215 0.02431 0.02926 0.02945 0.02948 Eigenvalues --- 0.03148 0.05137 0.05532 0.05548 0.07066 Eigenvalues --- 0.07474 0.08507 0.10593 0.11335 0.12203 Eigenvalues --- 0.13218 0.15759 0.15993 0.16000 0.16000 Eigenvalues --- 0.16001 0.16022 0.18401 0.20739 0.21792 Eigenvalues --- 0.24933 0.25014 0.29090 0.30057 0.31480 Eigenvalues --- 0.31744 0.33110 0.33198 0.34494 0.35618 Eigenvalues --- 0.35756 0.35881 0.35912 0.36008 0.36518 Eigenvalues --- 0.40428 0.49072 0.53193 0.58306 0.65662 Eigenvalues --- 0.93068 RFO step: Lambda=-2.94661567D-04 EMin= 1.02965703D-02 Quartic linear search produced a step of -0.08299. Iteration 1 RMS(Cart)= 0.01318062 RMS(Int)= 0.00015046 Iteration 2 RMS(Cart)= 0.00016820 RMS(Int)= 0.00005543 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53548 0.00077 0.00035 0.00107 0.00141 2.53689 R2 2.04911 -0.00011 0.00020 -0.00064 -0.00045 2.04867 R3 2.82186 0.00037 0.00051 -0.00077 -0.00024 2.82162 R4 2.86362 -0.00257 0.00241 -0.01300 -0.01061 2.85301 R5 2.09725 -0.00076 0.00030 -0.00201 -0.00171 2.09554 R6 2.72873 -0.00012 0.00022 0.00002 0.00023 2.72896 R7 2.88481 0.00059 0.00065 0.00519 0.00582 2.89064 R8 2.03711 0.00049 -0.00009 0.00215 0.00206 2.03917 R9 3.22040 -0.00069 0.00014 -0.00199 -0.00183 3.21857 R10 2.75298 -0.00063 0.00033 -0.00154 -0.00121 2.75177 R11 3.54991 -0.00005 0.00039 -0.00072 -0.00031 3.54959 R12 2.08707 0.00038 -0.00003 0.00111 0.00109 2.08816 R13 2.84463 0.00084 0.00059 0.00306 0.00365 2.84829 R14 2.52230 -0.00214 -0.00036 -0.00211 -0.00247 2.51984 R15 2.80986 -0.00056 0.00077 -0.00280 -0.00205 2.80781 R16 2.04399 -0.00010 -0.00008 -0.00001 -0.00010 2.04389 R17 2.04392 -0.00009 -0.00012 0.00017 0.00005 2.04397 R18 2.52304 0.00080 -0.00004 0.00132 0.00128 2.52432 R19 2.04113 -0.00004 -0.00001 -0.00005 -0.00006 2.04107 R20 2.04211 0.00004 -0.00002 0.00015 0.00013 2.04224 A1 2.18558 0.00019 0.00015 0.00078 0.00091 2.18648 A2 2.03148 -0.00065 -0.00004 -0.00387 -0.00395 2.02754 A3 2.06586 0.00045 -0.00016 0.00281 0.00263 2.06849 A4 1.99396 0.00042 0.00066 0.00732 0.00796 2.00193 A5 1.88419 0.00061 0.00202 0.00900 0.01092 1.89511 A6 1.89708 0.00015 0.00014 0.00071 0.00092 1.89800 A7 1.80524 -0.00008 -0.00054 0.00016 -0.00041 1.80483 A8 2.00154 -0.00047 -0.00075 -0.00578 -0.00656 1.99498 A9 1.87261 -0.00065 -0.00155 -0.01181 -0.01341 1.85920 A10 2.00248 0.00067 -0.00037 0.00579 0.00540 2.00788 A11 2.20736 -0.00096 0.00049 -0.00838 -0.00782 2.19953 A12 2.07327 0.00029 -0.00040 0.00247 0.00213 2.07539 A13 2.03452 0.00017 -0.00095 0.00265 0.00138 2.03591 A14 1.93112 0.00033 0.00102 -0.00059 0.00053 1.93164 A15 1.69177 0.00006 0.00085 -0.00103 -0.00041 1.69136 A16 1.86896 0.00001 0.00307 -0.00423 -0.00109 1.86787 A17 1.83742 -0.00008 0.00006 -0.00584 -0.00581 1.83161 A18 1.97411 0.00016 -0.00068 0.00272 0.00202 1.97613 A19 1.93606 -0.00017 0.00042 -0.00026 0.00022 1.93628 A20 1.92324 0.00008 -0.00027 0.00107 0.00088 1.92411 A21 1.79102 -0.00011 -0.00040 0.00463 0.00417 1.79520 A22 1.98702 0.00010 0.00082 -0.00245 -0.00165 1.98537 A23 2.14069 -0.00114 0.00059 -0.00310 -0.00246 2.13824 A24 1.96005 0.00001 -0.00005 -0.00342 -0.00351 1.95654 A25 2.18242 0.00113 -0.00059 0.00652 0.00598 2.18841 A26 2.15689 -0.00002 -0.00006 0.00024 0.00016 2.15705 A27 2.15337 0.00000 -0.00016 0.00041 0.00023 2.15360 A28 1.97281 0.00003 0.00021 -0.00046 -0.00028 1.97254 A29 1.96050 -0.00003 -0.00010 0.00306 0.00294 1.96344 A30 2.14033 0.00013 0.00013 -0.00136 -0.00123 2.13909 A31 2.18236 -0.00009 -0.00003 -0.00169 -0.00172 2.18064 A32 2.15700 0.00012 -0.00009 0.00090 0.00082 2.15782 A33 2.15600 -0.00008 0.00008 -0.00061 -0.00053 2.15547 A34 1.97018 -0.00005 0.00000 -0.00030 -0.00029 1.96989 D1 -3.10924 0.00035 0.00475 0.00518 0.00995 -3.09929 D2 0.01822 -0.00020 -0.00166 -0.00430 -0.00590 0.01232 D3 0.00698 0.00018 0.00298 -0.00800 -0.00502 0.00197 D4 3.13444 -0.00037 -0.00343 -0.01748 -0.02087 3.11357 D5 -1.03528 0.00010 -0.00127 -0.00011 -0.00129 -1.03657 D6 -3.13614 -0.00004 -0.00061 0.00086 0.00029 -3.13585 D7 0.88978 -0.00015 -0.00152 0.00216 0.00066 0.89044 D8 2.08276 -0.00006 -0.00291 -0.01237 -0.01521 2.06754 D9 -0.01811 -0.00020 -0.00224 -0.01140 -0.01363 -0.03174 D10 -2.27537 -0.00031 -0.00316 -0.01010 -0.01326 -2.28863 D11 3.11129 -0.00002 -0.00128 0.00552 0.00420 3.11549 D12 -0.01733 0.00049 0.00455 0.01432 0.01893 0.00160 D13 1.11389 -0.00055 -0.00232 -0.00456 -0.00700 1.10689 D14 -2.01473 -0.00004 0.00351 0.00424 0.00774 -2.00699 D15 -0.91199 -0.00019 -0.00164 0.00418 0.00250 -0.90948 D16 2.24257 0.00032 0.00419 0.01298 0.01724 2.25981 D17 -1.00331 0.00076 0.00123 0.03548 0.03676 -0.96656 D18 -3.12239 0.00002 -0.00022 0.02263 0.02244 -3.09995 D19 1.03849 0.00092 0.00160 0.03477 0.03635 1.07484 D20 -2.22857 0.00025 0.00172 0.00335 0.00505 -2.22352 D21 0.91933 0.00004 -0.00178 0.00391 0.00216 0.92148 D22 0.02714 0.00057 0.00214 0.00929 0.01140 0.03854 D23 -3.10815 0.00037 -0.00136 0.00985 0.00851 -3.09965 D24 2.02129 -0.00020 0.00011 -0.00130 -0.00110 2.02019 D25 -1.11400 -0.00041 -0.00339 -0.00074 -0.00398 -1.11799 D26 1.95963 -0.00071 0.00349 -0.04453 -0.04108 1.91854 D27 0.01838 -0.00084 -0.00063 -0.03923 -0.03984 -0.02147 D28 0.95363 0.00017 0.00050 0.02359 0.02406 0.97768 D29 3.08768 0.00035 -0.00043 0.02391 0.02345 3.11113 D30 -1.07342 0.00044 0.00017 0.02420 0.02433 -1.04909 D31 -1.03845 -0.00020 -0.00187 0.02578 0.02394 -1.01450 D32 1.09561 -0.00002 -0.00280 0.02610 0.02333 1.11894 D33 -3.06549 0.00007 -0.00219 0.02639 0.02422 -3.04127 D34 -0.82171 0.00003 -0.00203 0.00723 0.00517 -0.81654 D35 2.31886 0.00022 -0.00145 0.01276 0.01132 2.33017 D36 1.13313 -0.00019 -0.00199 0.00279 0.00072 1.13385 D37 -2.00948 0.00000 -0.00141 0.00832 0.00686 -2.00262 D38 -3.07209 -0.00012 -0.00216 0.00577 0.00358 -3.06851 D39 0.06848 0.00008 -0.00158 0.01130 0.00972 0.07821 D40 -3.13545 -0.00051 -0.00512 -0.00468 -0.00979 3.13794 D41 -0.01091 0.00031 -0.00179 0.01005 0.00827 -0.00264 D42 -0.00098 -0.00029 -0.00118 -0.00536 -0.00655 -0.00753 D43 3.12357 0.00053 0.00215 0.00937 0.01151 3.13507 D44 -0.06728 0.00024 0.00287 -0.00880 -0.00590 -0.07319 D45 3.07536 0.00004 0.00228 -0.01449 -0.01222 3.06314 D46 3.08079 0.00004 -0.00070 -0.00818 -0.00886 3.07193 D47 -0.05975 -0.00016 -0.00129 -0.01387 -0.01517 -0.07493 D48 -0.00676 -0.00022 -0.00078 -0.00520 -0.00599 -0.01276 D49 3.13775 -0.00005 0.00066 -0.00368 -0.00303 3.13472 D50 3.13368 0.00001 -0.00013 0.00105 0.00093 3.13461 D51 -0.00500 0.00017 0.00131 0.00257 0.00389 -0.00110 Item Value Threshold Converged? Maximum Force 0.002570 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.066919 0.001800 NO RMS Displacement 0.013178 0.001200 NO Predicted change in Energy=-1.571217D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.289465 -1.006819 1.706565 2 6 0 -0.455664 -1.372649 -0.553605 3 6 0 -0.153024 -1.915004 0.822473 4 1 0 0.590552 -1.220329 2.725902 5 1 0 -0.278894 -2.970821 1.006388 6 1 0 -0.795864 -2.132097 -1.286536 7 8 0 0.770360 -0.874765 -1.131888 8 16 0 1.623470 0.289866 -0.228168 9 8 0 2.859868 -0.271807 0.297455 10 6 0 0.413904 0.394084 1.205130 11 1 0 0.787048 1.099080 1.969839 12 6 0 -1.390403 -0.169959 -0.413400 13 6 0 -2.538392 -0.072390 -1.084718 14 1 0 -3.213623 0.767903 -0.996473 15 1 0 -2.890877 -0.827616 -1.774134 16 6 0 -0.860505 0.842152 0.536611 17 6 0 -1.424954 2.026926 0.785808 18 1 0 -1.024397 2.744943 1.486233 19 1 0 -2.334591 2.365958 0.310895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.407783 0.000000 3 C 1.342466 1.509746 0.000000 4 H 1.084107 3.445713 2.158360 0.000000 5 H 2.161153 2.240309 1.079081 2.603245 0.000000 6 H 3.376809 1.108911 2.215466 4.342019 2.495640 7 O 2.881929 1.444103 2.398805 3.877408 3.172792 8 S 2.684055 2.681914 3.020137 3.474786 3.971800 9 O 3.022053 3.595679 3.471780 3.456420 4.199891 10 C 1.493134 2.640197 2.408261 2.224923 3.441228 11 H 2.179842 3.744536 3.359298 2.447427 4.316082 12 C 2.831350 1.529660 2.470562 3.857808 3.331078 13 C 4.081812 2.512073 3.566873 5.062497 4.228352 14 H 4.767355 3.519152 4.458006 5.681627 5.157727 15 H 4.718257 2.777952 3.926910 5.703060 4.375739 16 C 2.471824 2.501562 2.860796 3.339519 3.885579 17 C 3.604252 3.780299 4.142218 4.286128 5.132211 18 H 3.981268 4.630223 4.786959 4.457379 5.784115 19 H 4.495463 4.272577 4.831934 5.220171 5.761147 6 7 8 9 10 6 H 0.000000 7 O 2.014412 0.000000 8 S 3.583186 1.703195 0.000000 9 O 4.397054 2.602427 1.456172 0.000000 10 C 3.748803 2.683038 1.878364 2.692587 0.000000 11 H 4.852843 3.676554 2.487099 2.995460 1.105005 12 C 2.228414 2.383669 3.054371 4.310510 2.488636 13 C 2.705463 3.404977 4.264504 5.575964 3.765242 14 H 3.786779 4.311475 4.921004 6.296232 4.259782 15 H 2.515652 3.717440 4.900827 6.137710 4.614124 16 C 3.489155 2.896794 2.657073 3.890922 1.507249 17 C 4.689119 4.113001 3.652179 4.886959 2.494675 18 H 5.614802 4.814354 3.997221 5.059791 2.770247 19 H 5.015174 4.714301 4.501888 5.825839 3.498881 11 12 13 14 15 11 H 0.000000 12 C 3.468657 0.000000 13 C 4.664891 1.333441 0.000000 14 H 4.991398 2.131593 1.081580 0.000000 15 H 5.590762 2.129679 1.081622 1.804051 0.000000 16 C 2.198769 1.485827 2.506073 2.809453 3.500012 17 C 2.675029 2.503118 3.024192 2.821525 4.104954 18 H 2.494809 3.498460 4.103576 3.855546 5.184296 19 H 3.755224 2.801244 2.816879 2.244034 3.854311 16 17 18 19 16 C 0.000000 17 C 1.335812 0.000000 18 H 2.132899 1.080088 0.000000 19 H 2.132104 1.080706 1.800461 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 0.539817 -0.085443 1.727041 2 6 0 -0.392711 -1.462870 -0.013793 3 6 0 0.174180 -1.329413 1.379102 4 1 0 0.998668 0.191799 2.669316 5 1 0 0.275889 -2.214491 1.987962 6 1 0 -0.668644 -2.496748 -0.304723 7 8 0 0.635356 -1.110456 -0.964749 8 16 0 1.354293 0.422415 -0.779522 9 8 0 2.730125 0.292911 -0.320446 10 6 0 0.331886 0.974628 0.696282 11 1 0 0.654201 1.977149 1.031094 12 6 0 -1.515729 -0.438937 -0.187721 13 6 0 -2.734606 -0.776810 -0.609913 14 1 0 -3.541995 -0.068247 -0.735923 15 1 0 -3.017983 -1.789972 -0.861123 16 6 0 -1.076752 0.936966 0.161379 17 6 0 -1.822374 2.036482 0.021720 18 1 0 -1.483721 3.026821 0.288429 19 1 0 -2.831216 2.027799 -0.365692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6523892 0.9806619 0.8666407 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 351.1223500740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000935 -0.001646 -0.000314 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340080897907E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000714496 -0.000389693 0.000494262 2 6 -0.000179528 -0.001309576 0.000627416 3 6 -0.001066695 0.000483389 -0.000974904 4 1 -0.000093715 -0.000068293 -0.000099223 5 1 0.000176938 -0.000304408 0.000326550 6 1 0.000174663 0.000237939 0.000038981 7 8 0.000063677 0.001808421 -0.000136878 8 16 0.000181516 -0.001488050 -0.000652261 9 8 0.000073007 0.000209805 0.000355270 10 6 -0.000232312 0.000774693 -0.000058246 11 1 -0.000196289 0.000143252 -0.000065391 12 6 -0.000246325 0.000880311 -0.000220421 13 6 0.000404704 -0.000601541 0.000331949 14 1 0.000032138 -0.000001983 -0.000037151 15 1 0.000020079 0.000057317 0.000041692 16 6 -0.000048008 -0.000424324 0.000122466 17 6 0.000319131 0.000125343 -0.000078938 18 1 -0.000081683 -0.000071971 -0.000024577 19 1 -0.000015794 -0.000060629 0.000009401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001808421 RMS 0.000503318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000745217 RMS 0.000207935 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.05D-04 DEPred=-1.57D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 1.5320D+00 3.5686D-01 Trust test= 1.30D+00 RLast= 1.19D-01 DXMaxT set to 9.11D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00777 0.01211 0.01213 0.01695 0.01885 Eigenvalues --- 0.02210 0.02436 0.02927 0.02945 0.02951 Eigenvalues --- 0.03229 0.05132 0.05449 0.05515 0.06908 Eigenvalues --- 0.07523 0.08461 0.10495 0.11410 0.12227 Eigenvalues --- 0.12959 0.15504 0.15982 0.16000 0.16000 Eigenvalues --- 0.16003 0.16019 0.18379 0.20818 0.21918 Eigenvalues --- 0.24389 0.25024 0.29136 0.29849 0.31503 Eigenvalues --- 0.31780 0.33096 0.33251 0.34092 0.35611 Eigenvalues --- 0.35755 0.35879 0.35913 0.36011 0.36444 Eigenvalues --- 0.41247 0.48986 0.53089 0.58528 0.65278 Eigenvalues --- 0.93358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.59055714D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47610 -0.47610 Iteration 1 RMS(Cart)= 0.01112136 RMS(Int)= 0.00010794 Iteration 2 RMS(Cart)= 0.00010887 RMS(Int)= 0.00006101 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53689 0.00034 0.00067 0.00064 0.00131 2.53821 R2 2.04867 -0.00011 -0.00021 -0.00046 -0.00067 2.04800 R3 2.82162 0.00046 -0.00012 0.00162 0.00151 2.82313 R4 2.85301 -0.00048 -0.00505 -0.00018 -0.00524 2.84776 R5 2.09554 -0.00024 -0.00082 -0.00051 -0.00132 2.09422 R6 2.72896 0.00050 0.00011 0.00245 0.00256 2.73152 R7 2.89064 -0.00006 0.00277 -0.00046 0.00229 2.89293 R8 2.03917 0.00033 0.00098 0.00111 0.00209 2.04126 R9 3.21857 -0.00075 -0.00087 -0.00286 -0.00369 3.21488 R10 2.75177 0.00011 -0.00058 0.00022 -0.00036 2.75141 R11 3.54959 0.00024 -0.00015 0.00076 0.00063 3.55022 R12 2.08816 -0.00002 0.00052 -0.00040 0.00011 2.08827 R13 2.84829 -0.00025 0.00174 -0.00151 0.00022 2.84851 R14 2.51984 -0.00060 -0.00117 -0.00021 -0.00138 2.51846 R15 2.80781 -0.00021 -0.00098 -0.00079 -0.00180 2.80600 R16 2.04389 -0.00002 -0.00005 0.00003 -0.00002 2.04387 R17 2.04397 -0.00007 0.00002 -0.00017 -0.00014 2.04383 R18 2.52432 -0.00012 0.00061 -0.00067 -0.00006 2.52426 R19 2.04107 -0.00009 -0.00003 -0.00036 -0.00039 2.04068 R20 2.04224 -0.00001 0.00006 -0.00007 0.00000 2.04223 A1 2.18648 -0.00001 0.00043 -0.00056 -0.00013 2.18635 A2 2.02754 -0.00018 -0.00188 -0.00016 -0.00209 2.02545 A3 2.06849 0.00019 0.00125 0.00103 0.00228 2.07077 A4 2.00193 0.00004 0.00379 -0.00007 0.00371 2.00563 A5 1.89511 0.00013 0.00520 0.00215 0.00722 1.90233 A6 1.89800 0.00000 0.00044 -0.00250 -0.00198 1.89603 A7 1.80483 0.00004 -0.00019 0.00042 0.00022 1.80505 A8 1.99498 -0.00001 -0.00312 0.00194 -0.00122 1.99376 A9 1.85920 -0.00022 -0.00638 -0.00181 -0.00823 1.85097 A10 2.00788 0.00005 0.00257 0.00026 0.00277 2.01065 A11 2.19953 -0.00036 -0.00373 -0.00233 -0.00605 2.19348 A12 2.07539 0.00030 0.00101 0.00216 0.00318 2.07857 A13 2.03591 0.00013 0.00066 0.00225 0.00253 2.03844 A14 1.93164 0.00044 0.00025 0.00495 0.00524 1.93689 A15 1.69136 0.00006 -0.00019 -0.00090 -0.00137 1.68999 A16 1.86787 -0.00018 -0.00052 -0.00262 -0.00308 1.86479 A17 1.83161 -0.00016 -0.00277 -0.00435 -0.00716 1.82445 A18 1.97613 0.00013 0.00096 0.00182 0.00278 1.97892 A19 1.93628 -0.00004 0.00010 0.00094 0.00109 1.93737 A20 1.92411 0.00006 0.00042 0.00127 0.00177 1.92588 A21 1.79520 0.00009 0.00199 0.00255 0.00447 1.79967 A22 1.98537 -0.00009 -0.00078 -0.00233 -0.00314 1.98223 A23 2.13824 -0.00057 -0.00117 -0.00187 -0.00301 2.13523 A24 1.95654 0.00009 -0.00167 -0.00038 -0.00213 1.95441 A25 2.18841 0.00048 0.00285 0.00225 0.00514 2.19354 A26 2.15705 0.00000 0.00008 0.00010 0.00016 2.15721 A27 2.15360 0.00001 0.00011 0.00017 0.00026 2.15386 A28 1.97254 -0.00001 -0.00013 -0.00026 -0.00041 1.97212 A29 1.96344 0.00004 0.00140 0.00123 0.00258 1.96602 A30 2.13909 -0.00007 -0.00059 -0.00111 -0.00167 2.13742 A31 2.18064 0.00004 -0.00082 -0.00012 -0.00092 2.17971 A32 2.15782 0.00006 0.00039 0.00042 0.00080 2.15862 A33 2.15547 -0.00008 -0.00025 -0.00067 -0.00092 2.15455 A34 1.96989 0.00002 -0.00014 0.00024 0.00010 1.96999 D1 -3.09929 0.00001 0.00474 -0.00680 -0.00203 -3.10132 D2 0.01232 -0.00012 -0.00281 -0.00303 -0.00581 0.00650 D3 0.00197 0.00012 -0.00239 0.00233 -0.00006 0.00191 D4 3.11357 -0.00002 -0.00993 0.00609 -0.00384 3.10973 D5 -1.03657 -0.00010 -0.00062 -0.00489 -0.00541 -1.04198 D6 -3.13585 -0.00013 0.00014 -0.00462 -0.00445 -3.14030 D7 0.89044 -0.00009 0.00032 -0.00376 -0.00342 0.88701 D8 2.06754 0.00000 -0.00724 0.00355 -0.00362 2.06392 D9 -0.03174 -0.00004 -0.00649 0.00382 -0.00266 -0.03440 D10 -2.28863 0.00000 -0.00631 0.00468 -0.00164 -2.29027 D11 3.11549 -0.00007 0.00200 -0.00349 -0.00153 3.11396 D12 0.00160 0.00007 0.00901 -0.00689 0.00216 0.00376 D13 1.10689 -0.00024 -0.00333 -0.00541 -0.00886 1.09804 D14 -2.00699 -0.00010 0.00368 -0.00880 -0.00517 -2.01216 D15 -0.90948 -0.00005 0.00119 -0.00307 -0.00191 -0.91139 D16 2.25981 0.00009 0.00821 -0.00647 0.00178 2.26159 D17 -0.96656 0.00025 0.01750 0.01222 0.02977 -0.93679 D18 -3.09995 0.00011 0.01068 0.01101 0.02172 -3.07823 D19 1.07484 0.00020 0.01731 0.00942 0.02671 1.10155 D20 -2.22352 0.00015 0.00240 0.00502 0.00741 -2.21611 D21 0.92148 0.00013 0.00103 0.00656 0.00760 0.92909 D22 0.03854 0.00020 0.00543 0.00434 0.00976 0.04830 D23 -3.09965 0.00018 0.00405 0.00588 0.00996 -3.08969 D24 2.02019 0.00011 -0.00052 0.00473 0.00432 2.02451 D25 -1.11799 0.00009 -0.00190 0.00627 0.00451 -1.11348 D26 1.91854 -0.00047 -0.01956 -0.01575 -0.03536 1.88318 D27 -0.02147 -0.00041 -0.01897 -0.01382 -0.03278 -0.05425 D28 0.97768 0.00023 0.01145 0.00978 0.02118 0.99886 D29 3.11113 0.00032 0.01116 0.01003 0.02116 3.13229 D30 -1.04909 0.00030 0.01158 0.00938 0.02092 -1.02816 D31 -1.01450 -0.00021 0.01140 0.00548 0.01688 -0.99762 D32 1.11894 -0.00013 0.01111 0.00574 0.01686 1.13580 D33 -3.04127 -0.00014 0.01153 0.00508 0.01662 -3.02465 D34 -0.81654 0.00003 0.00246 0.00668 0.00912 -0.80742 D35 2.33017 0.00010 0.00539 0.00695 0.01235 2.34253 D36 1.13385 -0.00012 0.00034 0.00337 0.00362 1.13747 D37 -2.00262 -0.00005 0.00327 0.00364 0.00686 -1.99576 D38 -3.06851 -0.00004 0.00170 0.00532 0.00698 -3.06153 D39 0.07821 0.00003 0.00463 0.00559 0.01022 0.08842 D40 3.13794 0.00003 -0.00466 0.00774 0.00309 3.14103 D41 -0.00264 -0.00001 0.00393 -0.00334 0.00061 -0.00204 D42 -0.00753 0.00005 -0.00312 0.00599 0.00285 -0.00468 D43 3.13507 0.00001 0.00548 -0.00510 0.00037 3.13544 D44 -0.07319 0.00002 -0.00281 -0.00813 -0.01093 -0.08411 D45 3.06314 -0.00005 -0.00582 -0.00842 -0.01426 3.04888 D46 3.07193 0.00000 -0.00422 -0.00654 -0.01071 3.06123 D47 -0.07493 -0.00007 -0.00722 -0.00682 -0.01404 -0.08896 D48 -0.01276 -0.00009 -0.00285 -0.00147 -0.00434 -0.01710 D49 3.13472 -0.00001 -0.00144 0.00065 -0.00080 3.13391 D50 3.13461 -0.00001 0.00044 -0.00117 -0.00071 3.13390 D51 -0.00110 0.00007 0.00185 0.00096 0.00283 0.00173 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.045470 0.001800 NO RMS Displacement 0.011116 0.001200 NO Predicted change in Energy=-4.837623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.290741 -1.007803 1.704585 2 6 0 -0.453520 -1.367989 -0.557084 3 6 0 -0.150189 -1.912391 0.814988 4 1 0 0.589830 -1.226081 2.723124 5 1 0 -0.269480 -2.970168 0.998525 6 1 0 -0.790673 -2.123047 -1.294884 7 8 0 0.765039 -0.851675 -1.138359 8 16 0 1.631272 0.287074 -0.217973 9 8 0 2.854014 -0.295869 0.315853 10 6 0 0.412466 0.395768 1.207580 11 1 0 0.779663 1.102130 1.973993 12 6 0 -1.393891 -0.168892 -0.410670 13 6 0 -2.545227 -0.080394 -1.076036 14 1 0 -3.224744 0.756417 -0.987721 15 1 0 -2.896225 -0.839059 -1.762311 16 6 0 -0.860528 0.843335 0.535779 17 6 0 -1.419461 2.032117 0.778048 18 1 0 -1.018090 2.751412 1.476374 19 1 0 -2.327516 2.371773 0.300566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.408070 0.000000 3 C 1.343161 1.506972 0.000000 4 H 1.083754 3.445066 2.158618 0.000000 5 H 2.159454 2.240707 1.080189 2.598941 0.000000 6 H 3.377874 1.108211 2.214984 4.342202 2.499796 7 O 2.886461 1.445457 2.403814 3.883545 3.181904 8 S 2.677678 2.683391 3.013015 3.467606 3.962619 9 O 3.000965 3.584863 3.447828 3.433187 4.168229 10 C 1.493935 2.640987 2.407968 2.226820 3.440680 11 H 2.182532 3.745475 3.360842 2.453121 4.316926 12 C 2.831264 1.530871 2.467553 3.856613 3.331258 13 C 4.078560 2.510468 3.559268 5.057153 4.222987 14 H 4.766510 3.518271 4.452548 5.679053 5.154240 15 H 4.712175 2.774734 3.916022 5.693988 4.366192 16 C 2.473507 2.499992 2.859469 3.342229 3.886679 17 C 3.608930 3.778405 4.143858 4.293766 5.137502 18 H 3.987082 4.628516 4.789754 4.467689 5.790098 19 H 4.499786 4.270040 4.833161 5.227260 5.767061 6 7 8 9 10 6 H 0.000000 7 O 2.015223 0.000000 8 S 3.582490 1.701240 0.000000 9 O 4.383696 2.605277 1.455984 0.000000 10 C 3.748906 2.680271 1.878698 2.689739 0.000000 11 H 4.853172 3.674820 2.488829 3.001127 1.105065 12 C 2.228099 2.378381 3.065395 4.311456 2.490081 13 C 2.701625 3.399502 4.279538 5.579927 3.766906 14 H 3.782903 4.304302 4.938997 6.305387 4.263650 15 H 2.510072 3.714072 4.914406 6.138328 4.614379 16 C 3.486492 2.884140 2.662074 3.891526 1.507364 17 C 4.685916 4.094009 3.652972 4.888325 2.493610 18 H 5.611768 4.795687 3.995359 5.062205 2.769079 19 H 5.011062 4.693081 4.504094 5.827933 3.497824 11 12 13 14 15 11 H 0.000000 12 C 3.467918 0.000000 13 C 4.664326 1.332711 0.000000 14 H 4.992649 2.131011 1.081571 0.000000 15 H 5.589306 2.129100 1.081548 1.803734 0.000000 16 C 2.196739 1.484872 2.507874 2.813917 3.500819 17 C 2.670450 2.501629 3.027818 2.829205 4.108273 18 H 2.489914 3.497190 4.106832 3.862783 5.187288 19 H 3.750588 2.798659 2.820559 2.252571 3.858540 16 17 18 19 16 C 0.000000 17 C 1.335778 0.000000 18 H 2.133144 1.079881 0.000000 19 H 2.131549 1.080704 1.800347 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 0.546937 -0.088166 1.721307 2 6 0 -0.393647 -1.460546 -0.019577 3 6 0 0.179311 -1.330837 1.368176 4 1 0 1.008499 0.183967 2.663341 5 1 0 0.289580 -2.217070 1.975828 6 1 0 -0.669841 -2.492015 -0.316092 7 8 0 0.619739 -1.094438 -0.983092 8 16 0 1.360183 0.423430 -0.778064 9 8 0 2.729545 0.275812 -0.305892 10 6 0 0.333047 0.975935 0.694768 11 1 0 0.651447 1.979491 1.030427 12 6 0 -1.520710 -0.437212 -0.181075 13 6 0 -2.742195 -0.780379 -0.588909 14 1 0 -3.553127 -0.074943 -0.709520 15 1 0 -3.024669 -1.794950 -0.835080 16 6 0 -1.076629 0.937453 0.162341 17 6 0 -1.818388 2.038759 0.016667 18 1 0 -1.477808 3.029256 0.279466 19 1 0 -2.827642 2.030348 -0.369669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6590780 0.9804067 0.8660466 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 351.2134155330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000764 -0.000955 0.000776 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340632667711E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072270 0.000006478 -0.000194889 2 6 -0.000729638 0.000259735 -0.000437822 3 6 0.000187623 -0.000358009 0.000576173 4 1 0.000012112 0.000023951 -0.000041056 5 1 -0.000041332 0.000049317 -0.000009207 6 1 0.000229284 -0.000100184 -0.000040125 7 8 0.000400186 0.000852891 0.000435451 8 16 -0.000271703 -0.000856033 -0.000912558 9 8 0.000353719 0.000100145 0.000322908 10 6 -0.000308578 0.000201370 0.000205051 11 1 -0.000039879 -0.000137395 -0.000054882 12 6 0.000516455 -0.000192545 -0.000074163 13 6 -0.000340202 -0.000023599 -0.000026434 14 1 -0.000037607 -0.000017816 0.000037897 15 1 -0.000012172 0.000015083 0.000033821 16 6 0.000203959 0.000033700 0.000184522 17 6 -0.000044210 0.000116816 0.000080675 18 1 0.000004164 0.000010185 -0.000048440 19 1 -0.000009909 0.000015911 -0.000036922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912558 RMS 0.000298896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000679104 RMS 0.000132283 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -5.52D-05 DEPred=-4.84D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 9.36D-02 DXNew= 1.5320D+00 2.8094D-01 Trust test= 1.14D+00 RLast= 9.36D-02 DXMaxT set to 9.11D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00630 0.01206 0.01228 0.01703 0.01927 Eigenvalues --- 0.02218 0.02477 0.02927 0.02946 0.02965 Eigenvalues --- 0.03240 0.05123 0.05366 0.05517 0.06880 Eigenvalues --- 0.07824 0.08440 0.10439 0.11301 0.12042 Eigenvalues --- 0.12950 0.15755 0.15985 0.16000 0.16003 Eigenvalues --- 0.16004 0.16022 0.18381 0.20864 0.22032 Eigenvalues --- 0.24840 0.25026 0.29318 0.30149 0.31498 Eigenvalues --- 0.31885 0.33137 0.33415 0.34058 0.35608 Eigenvalues --- 0.35757 0.35879 0.35915 0.36011 0.36483 Eigenvalues --- 0.41565 0.49112 0.52992 0.58523 0.66014 Eigenvalues --- 0.93847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.22827784D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19362 -0.22001 0.02639 Iteration 1 RMS(Cart)= 0.00568429 RMS(Int)= 0.00001372 Iteration 2 RMS(Cart)= 0.00001714 RMS(Int)= 0.00000664 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53821 -0.00012 0.00022 -0.00029 -0.00007 2.53814 R2 2.04800 -0.00004 -0.00012 -0.00017 -0.00029 2.04771 R3 2.82313 -0.00001 0.00030 -0.00031 -0.00001 2.82312 R4 2.84776 0.00046 -0.00074 0.00135 0.00061 2.84837 R5 2.09422 0.00003 -0.00021 -0.00014 -0.00035 2.09386 R6 2.73152 0.00026 0.00049 0.00054 0.00103 2.73254 R7 2.89293 -0.00016 0.00029 -0.00085 -0.00056 2.89237 R8 2.04126 -0.00005 0.00035 -0.00013 0.00022 2.04148 R9 3.21488 -0.00068 -0.00067 -0.00237 -0.00304 3.21184 R10 2.75141 0.00038 -0.00004 0.00030 0.00026 2.75167 R11 3.55022 0.00034 0.00013 0.00118 0.00131 3.55154 R12 2.08827 -0.00014 -0.00001 -0.00037 -0.00038 2.08790 R13 2.84851 -0.00017 -0.00005 -0.00030 -0.00035 2.84815 R14 2.51846 0.00031 -0.00020 0.00042 0.00022 2.51867 R15 2.80600 0.00010 -0.00030 0.00033 0.00003 2.80604 R16 2.04387 0.00001 0.00000 0.00004 0.00004 2.04391 R17 2.04383 -0.00003 -0.00003 -0.00007 -0.00010 2.04373 R18 2.52426 0.00015 -0.00005 0.00045 0.00040 2.52466 R19 2.04068 -0.00002 -0.00007 -0.00005 -0.00012 2.04056 R20 2.04223 0.00003 0.00000 0.00011 0.00011 2.04234 A1 2.18635 -0.00003 -0.00005 -0.00012 -0.00017 2.18618 A2 2.02545 0.00011 -0.00030 0.00039 0.00008 2.02553 A3 2.07077 -0.00007 0.00037 -0.00036 0.00002 2.07079 A4 2.00563 -0.00006 0.00051 -0.00063 -0.00012 2.00551 A5 1.90233 -0.00013 0.00111 -0.00065 0.00044 1.90277 A6 1.89603 0.00000 -0.00041 -0.00058 -0.00099 1.89504 A7 1.80505 0.00002 0.00005 -0.00061 -0.00055 1.80450 A8 1.99376 0.00012 -0.00006 0.00216 0.00209 1.99585 A9 1.85097 0.00004 -0.00124 0.00028 -0.00096 1.85001 A10 2.01065 -0.00017 0.00039 -0.00040 -0.00001 2.01064 A11 2.19348 0.00010 -0.00096 0.00016 -0.00080 2.19268 A12 2.07857 0.00007 0.00056 0.00029 0.00085 2.07943 A13 2.03844 0.00018 0.00045 0.00126 0.00168 2.04012 A14 1.93689 0.00028 0.00100 0.00329 0.00429 1.94118 A15 1.68999 -0.00003 -0.00025 -0.00054 -0.00082 1.68917 A16 1.86479 -0.00014 -0.00057 -0.00148 -0.00203 1.86276 A17 1.82445 -0.00009 -0.00123 -0.00096 -0.00220 1.82225 A18 1.97892 -0.00002 0.00049 -0.00040 0.00008 1.97900 A19 1.93737 0.00005 0.00021 0.00005 0.00027 1.93763 A20 1.92588 0.00003 0.00032 0.00017 0.00050 1.92638 A21 1.79967 0.00009 0.00076 0.00086 0.00160 1.80127 A22 1.98223 -0.00005 -0.00056 0.00030 -0.00026 1.98197 A23 2.13523 0.00008 -0.00052 0.00001 -0.00050 2.13473 A24 1.95441 0.00001 -0.00032 0.00007 -0.00026 1.95415 A25 2.19354 -0.00009 0.00084 -0.00008 0.00077 2.19431 A26 2.15721 0.00000 0.00003 0.00000 0.00002 2.15723 A27 2.15386 0.00001 0.00004 0.00010 0.00014 2.15400 A28 1.97212 -0.00001 -0.00007 -0.00009 -0.00017 1.97195 A29 1.96602 -0.00004 0.00042 -0.00016 0.00025 1.96627 A30 2.13742 0.00005 -0.00029 0.00027 -0.00002 2.13740 A31 2.17971 -0.00001 -0.00013 -0.00011 -0.00024 2.17947 A32 2.15862 0.00002 0.00013 0.00021 0.00034 2.15896 A33 2.15455 -0.00002 -0.00016 -0.00011 -0.00028 2.15427 A34 1.96999 -0.00001 0.00003 -0.00007 -0.00005 1.96994 D1 -3.10132 0.00000 -0.00066 -0.00004 -0.00069 -3.10201 D2 0.00650 0.00000 -0.00097 0.00172 0.00075 0.00726 D3 0.00191 -0.00003 0.00012 -0.00282 -0.00269 -0.00078 D4 3.10973 -0.00004 -0.00019 -0.00105 -0.00125 3.10848 D5 -1.04198 -0.00002 -0.00101 0.00095 -0.00005 -1.04203 D6 -3.14030 0.00002 -0.00087 0.00160 0.00073 -3.13957 D7 0.88701 0.00006 -0.00068 0.00147 0.00079 0.88781 D8 2.06392 -0.00005 -0.00030 -0.00162 -0.00191 2.06201 D9 -0.03440 -0.00001 -0.00016 -0.00098 -0.00114 -0.03554 D10 -2.29027 0.00003 0.00003 -0.00111 -0.00108 -2.29135 D11 3.11396 -0.00012 -0.00041 -0.00070 -0.00111 3.11285 D12 0.00376 -0.00011 -0.00008 -0.00234 -0.00243 0.00133 D13 1.09804 -0.00002 -0.00153 0.00089 -0.00064 1.09740 D14 -2.01216 -0.00001 -0.00120 -0.00075 -0.00195 -2.01412 D15 -0.91139 0.00000 -0.00044 0.00123 0.00079 -0.91060 D16 2.26159 0.00001 -0.00011 -0.00041 -0.00052 2.26107 D17 -0.93679 0.00002 0.00479 0.00329 0.00809 -0.92870 D18 -3.07823 0.00015 0.00361 0.00471 0.00832 -3.06991 D19 1.10155 -0.00002 0.00421 0.00243 0.00664 1.10820 D20 -2.21611 0.00007 0.00130 0.00470 0.00599 -2.21011 D21 0.92909 0.00005 0.00142 0.00256 0.00398 0.93307 D22 0.04830 0.00009 0.00159 0.00508 0.00667 0.05497 D23 -3.08969 0.00007 0.00170 0.00295 0.00466 -3.08503 D24 2.02451 0.00020 0.00086 0.00560 0.00647 2.03099 D25 -1.11348 0.00018 0.00098 0.00347 0.00446 -1.10902 D26 1.88318 -0.00016 -0.00576 -0.00509 -0.01086 1.87232 D27 -0.05425 -0.00006 -0.00530 -0.00412 -0.00942 -0.06366 D28 0.99886 0.00012 0.00347 0.00279 0.00625 1.00512 D29 3.13229 0.00006 0.00348 0.00182 0.00530 3.13758 D30 -1.02816 0.00007 0.00341 0.00276 0.00616 -1.02200 D31 -0.99762 -0.00014 0.00264 -0.00015 0.00249 -0.99514 D32 1.13580 -0.00020 0.00265 -0.00112 0.00153 1.13733 D33 -3.02465 -0.00019 0.00258 -0.00018 0.00240 -3.02225 D34 -0.80742 -0.00003 0.00163 0.00229 0.00391 -0.80351 D35 2.34253 -0.00001 0.00209 0.00290 0.00500 2.34753 D36 1.13747 -0.00007 0.00068 0.00164 0.00231 1.13978 D37 -1.99576 -0.00005 0.00115 0.00225 0.00339 -1.99237 D38 -3.06153 0.00000 0.00126 0.00254 0.00379 -3.05774 D39 0.08842 0.00001 0.00172 0.00315 0.00487 0.09330 D40 3.14103 -0.00006 0.00086 -0.00375 -0.00289 3.13813 D41 -0.00204 0.00001 -0.00010 0.00079 0.00069 -0.00134 D42 -0.00468 -0.00003 0.00073 -0.00132 -0.00059 -0.00527 D43 3.13544 0.00003 -0.00023 0.00323 0.00299 3.13844 D44 -0.08411 -0.00005 -0.00196 -0.00395 -0.00591 -0.09003 D45 3.04888 -0.00007 -0.00244 -0.00459 -0.00703 3.04185 D46 3.06123 -0.00007 -0.00184 -0.00617 -0.00801 3.05322 D47 -0.08896 -0.00009 -0.00232 -0.00680 -0.00912 -0.09809 D48 -0.01710 0.00003 -0.00068 0.00102 0.00034 -0.01676 D49 3.13391 -0.00003 -0.00008 -0.00145 -0.00152 3.13239 D50 3.13390 0.00005 -0.00016 0.00172 0.00156 3.13546 D51 0.00173 -0.00001 0.00044 -0.00075 -0.00031 0.00142 Item Value Threshold Converged? Maximum Force 0.000679 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.019344 0.001800 NO RMS Displacement 0.005684 0.001200 NO Predicted change in Energy=-7.904936D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.289069 -1.008645 1.703132 2 6 0 -0.452263 -1.365294 -0.560312 3 6 0 -0.148861 -1.912228 0.811091 4 1 0 0.587070 -1.228581 2.721473 5 1 0 -0.266730 -2.970508 0.993328 6 1 0 -0.785797 -2.119603 -1.300238 7 8 0 0.765579 -0.843611 -1.139643 8 16 0 1.635036 0.285710 -0.213666 9 8 0 2.853279 -0.301522 0.326089 10 6 0 0.411367 0.395718 1.208531 11 1 0 0.776667 1.100969 1.976586 12 6 0 -1.394524 -0.168482 -0.410496 13 6 0 -2.549114 -0.083741 -1.070922 14 1 0 -3.231718 0.750135 -0.978503 15 1 0 -2.901500 -0.844211 -1.754401 16 6 0 -0.860081 0.844228 0.534854 17 6 0 -1.416674 2.035031 0.773740 18 1 0 -1.014307 2.755566 1.470112 19 1 0 -2.323016 2.375726 0.293622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.408309 0.000000 3 C 1.343124 1.507295 0.000000 4 H 1.083603 3.445144 2.158362 0.000000 5 H 2.159083 2.241637 1.080305 2.598031 0.000000 6 H 3.377839 1.108024 2.215040 4.341986 2.500783 7 O 2.887156 1.446000 2.404893 3.884365 3.184167 8 S 2.676023 2.683803 3.010540 3.465019 3.959357 9 O 2.995236 3.583842 3.441286 3.425348 4.159706 10 C 1.493928 2.641179 2.407993 2.226704 3.440582 11 H 2.182430 3.745474 3.360705 2.453082 4.316526 12 C 2.829803 1.530575 2.466698 3.854835 3.330764 13 C 4.075060 2.509957 3.556200 5.052581 4.219459 14 H 4.762397 3.517853 4.449138 5.673472 5.149996 15 H 4.707580 2.774191 3.911449 5.687821 4.360409 16 C 2.473573 2.499539 2.860104 3.342468 3.887734 17 C 3.610719 3.777829 4.146034 4.296489 5.140623 18 H 3.990285 4.628175 4.792871 4.472554 5.794318 19 H 4.501520 4.268976 4.835419 5.230115 5.770626 6 7 8 9 10 6 H 0.000000 7 O 2.015121 0.000000 8 S 3.581425 1.699634 0.000000 9 O 4.381008 2.607820 1.456123 0.000000 10 C 3.748862 2.678680 1.879392 2.688453 0.000000 11 H 4.852932 3.673200 2.489708 3.000573 1.104867 12 C 2.229140 2.377709 3.069734 4.313246 2.490143 13 C 2.703075 3.401370 4.287015 5.584346 3.766993 14 H 3.784368 4.306318 4.948329 6.311508 4.263895 15 H 2.511791 3.718252 4.922474 6.143324 4.614269 16 C 3.486743 2.880193 2.664176 3.891705 1.507177 17 C 4.686190 4.087767 3.653495 4.887981 2.493616 18 H 5.611981 4.788830 3.994285 5.060908 2.769450 19 H 5.011130 4.685915 4.504629 5.827756 3.497763 11 12 13 14 15 11 H 0.000000 12 C 3.467526 0.000000 13 C 4.663868 1.332825 0.000000 14 H 4.992273 2.131143 1.081590 0.000000 15 H 5.588640 2.129241 1.081496 1.803607 0.000000 16 C 2.196235 1.484890 2.508481 2.814918 3.501272 17 C 2.670215 2.501674 3.028926 2.831201 4.109287 18 H 2.490340 3.497329 4.107816 3.864503 5.188196 19 H 3.750388 2.798370 2.821716 2.255347 3.859668 16 17 18 19 16 C 0.000000 17 C 1.335991 0.000000 18 H 2.133473 1.079817 0.000000 19 H 2.131633 1.080761 1.800313 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 0.546711 -0.093487 1.719086 2 6 0 -0.395393 -1.459534 -0.026282 3 6 0 0.179884 -1.335034 1.361340 4 1 0 1.008935 0.175066 2.661648 5 1 0 0.291385 -2.223124 1.966255 6 1 0 -0.669824 -2.490073 -0.326937 7 8 0 0.615659 -1.087356 -0.990737 8 16 0 1.363453 0.423781 -0.776202 9 8 0 2.730464 0.272252 -0.298065 10 6 0 0.333262 0.974177 0.696171 11 1 0 0.651605 1.976383 1.035246 12 6 0 -1.522655 -0.435737 -0.180486 13 6 0 -2.746786 -0.778812 -0.580766 14 1 0 -3.559115 -0.073708 -0.693841 15 1 0 -3.031172 -1.793349 -0.824637 16 6 0 -1.076028 0.938083 0.163084 17 6 0 -1.815468 2.040982 0.015723 18 1 0 -1.473141 3.031165 0.277170 19 1 0 -2.824079 2.034144 -0.372480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6617627 0.9800555 0.8653355 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 351.2259283736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001128 -0.000094 0.000516 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340750227098E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032007 0.000034054 -0.000219606 2 6 -0.000355471 0.000175259 -0.000174164 3 6 0.000043112 -0.000384323 0.000410881 4 1 0.000014420 0.000015268 0.000057134 5 1 -0.000060893 0.000103059 -0.000111347 6 1 0.000113310 -0.000061323 -0.000070146 7 8 0.000378068 0.000478843 0.000375806 8 16 -0.000256020 -0.000476198 -0.000643283 9 8 0.000246813 0.000066104 0.000176784 10 6 -0.000334894 0.000117471 0.000203313 11 1 0.000026337 -0.000082663 -0.000024320 12 6 0.000268196 -0.000231114 -0.000184858 13 6 -0.000344004 -0.000033867 0.000255906 14 1 0.000024280 0.000019240 -0.000019156 15 1 0.000049628 0.000048615 -0.000048923 16 6 0.000108866 0.000325140 0.000104110 17 6 0.000054762 -0.000076120 -0.000094593 18 1 -0.000002507 -0.000025278 -0.000001502 19 1 -0.000006009 -0.000012166 0.000007963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000643283 RMS 0.000213565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474594 RMS 0.000091724 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.18D-05 DEPred=-7.90D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-02 DXNew= 1.5320D+00 1.0044D-01 Trust test= 1.49D+00 RLast= 3.35D-02 DXMaxT set to 9.11D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00490 0.01205 0.01270 0.01695 0.01916 Eigenvalues --- 0.02011 0.02457 0.02933 0.02946 0.03003 Eigenvalues --- 0.03552 0.04984 0.05186 0.05527 0.06871 Eigenvalues --- 0.07621 0.08301 0.10269 0.10977 0.11880 Eigenvalues --- 0.12945 0.15931 0.15983 0.15998 0.16001 Eigenvalues --- 0.16020 0.16033 0.18400 0.20812 0.21278 Eigenvalues --- 0.25007 0.25352 0.29332 0.29932 0.30244 Eigenvalues --- 0.31571 0.32891 0.33224 0.34047 0.35705 Eigenvalues --- 0.35760 0.35875 0.35919 0.36010 0.36326 Eigenvalues --- 0.40856 0.49128 0.53183 0.59286 0.65716 Eigenvalues --- 0.93017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.59828123D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.84773 -0.72405 -0.26795 0.14427 Iteration 1 RMS(Cart)= 0.00663455 RMS(Int)= 0.00001793 Iteration 2 RMS(Cart)= 0.00001945 RMS(Int)= 0.00001320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53814 0.00001 -0.00010 0.00020 0.00010 2.53824 R2 2.04771 0.00005 -0.00026 0.00032 0.00006 2.04777 R3 2.82312 0.00004 0.00021 0.00016 0.00037 2.82348 R4 2.84837 0.00024 0.00140 -0.00034 0.00107 2.84944 R5 2.09386 0.00005 -0.00022 0.00006 -0.00016 2.09371 R6 2.73254 0.00018 0.00115 0.00035 0.00151 2.73406 R7 2.89237 -0.00006 -0.00103 0.00011 -0.00091 2.89146 R8 2.04148 -0.00011 0.00015 -0.00042 -0.00027 2.04121 R9 3.21184 -0.00047 -0.00277 -0.00163 -0.00440 3.20744 R10 2.75167 0.00025 0.00035 0.00012 0.00047 2.75214 R11 3.55154 0.00025 0.00124 0.00075 0.00198 3.55351 R12 2.08790 -0.00006 -0.00046 0.00003 -0.00043 2.08747 R13 2.84815 -0.00012 -0.00080 0.00020 -0.00061 2.84755 R14 2.51867 0.00014 0.00037 -0.00017 0.00020 2.51887 R15 2.80604 0.00007 0.00010 0.00028 0.00038 2.80642 R16 2.04391 0.00000 0.00004 -0.00005 -0.00001 2.04390 R17 2.04373 -0.00002 -0.00011 -0.00005 -0.00016 2.04357 R18 2.52466 -0.00014 0.00015 -0.00024 -0.00010 2.52456 R19 2.04056 -0.00002 -0.00014 -0.00002 -0.00017 2.04039 R20 2.04234 0.00000 0.00007 -0.00002 0.00006 2.04240 A1 2.18618 -0.00001 -0.00029 0.00008 -0.00020 2.18598 A2 2.02553 0.00006 0.00038 0.00029 0.00067 2.02620 A3 2.07079 -0.00006 -0.00008 -0.00041 -0.00048 2.07031 A4 2.00551 -0.00005 -0.00080 0.00046 -0.00032 2.00519 A5 1.90277 -0.00006 -0.00031 0.00041 0.00012 1.90288 A6 1.89504 0.00002 -0.00121 -0.00035 -0.00159 1.89345 A7 1.80450 0.00002 -0.00038 -0.00042 -0.00079 1.80371 A8 1.99585 0.00006 0.00257 -0.00002 0.00256 1.99841 A9 1.85001 0.00001 0.00010 -0.00008 0.00004 1.85005 A10 2.01064 -0.00014 -0.00045 -0.00041 -0.00085 2.00979 A11 2.19268 0.00018 -0.00030 0.00105 0.00076 2.19344 A12 2.07943 -0.00004 0.00081 -0.00070 0.00011 2.07954 A13 2.04012 0.00013 0.00154 0.00088 0.00250 2.04262 A14 1.94118 0.00015 0.00421 0.00165 0.00585 1.94703 A15 1.68917 -0.00002 -0.00081 -0.00040 -0.00115 1.68801 A16 1.86276 -0.00006 -0.00195 -0.00014 -0.00209 1.86067 A17 1.82225 -0.00005 -0.00191 -0.00006 -0.00196 1.82029 A18 1.97900 -0.00001 0.00012 -0.00027 -0.00014 1.97886 A19 1.93763 0.00005 0.00033 0.00068 0.00099 1.93863 A20 1.92638 0.00000 0.00051 -0.00053 -0.00003 1.92635 A21 1.80127 0.00003 0.00131 -0.00089 0.00043 1.80170 A22 1.98197 -0.00002 -0.00037 0.00089 0.00052 1.98249 A23 2.13473 0.00021 -0.00044 0.00103 0.00059 2.13532 A24 1.95415 0.00000 0.00002 -0.00018 -0.00016 1.95398 A25 2.19431 -0.00021 0.00042 -0.00085 -0.00043 2.19388 A26 2.15723 -0.00001 0.00001 -0.00013 -0.00011 2.15712 A27 2.15400 0.00000 0.00012 -0.00005 0.00008 2.15408 A28 1.97195 0.00001 -0.00015 0.00018 0.00004 1.97199 A29 1.96627 -0.00003 0.00010 -0.00017 -0.00007 1.96619 A30 2.13740 0.00007 -0.00004 0.00051 0.00048 2.13788 A31 2.17947 -0.00004 -0.00007 -0.00035 -0.00041 2.17906 A32 2.15896 -0.00001 0.00027 -0.00016 0.00010 2.15906 A33 2.15427 0.00000 -0.00027 0.00006 -0.00021 2.15406 A34 1.96994 0.00001 0.00001 0.00009 0.00010 1.97004 D1 -3.10201 0.00001 -0.00227 0.00200 -0.00028 -3.10228 D2 0.00726 -0.00001 0.00077 -0.00028 0.00048 0.00773 D3 -0.00078 0.00001 -0.00157 0.00099 -0.00057 -0.00135 D4 3.10848 -0.00001 0.00148 -0.00129 0.00018 3.10867 D5 -1.04203 -0.00001 -0.00052 -0.00053 -0.00107 -1.04310 D6 -3.13957 0.00002 0.00003 0.00029 0.00031 -3.13926 D7 0.88781 0.00001 0.00015 -0.00130 -0.00115 0.88665 D8 2.06201 -0.00001 0.00012 -0.00145 -0.00134 2.06067 D9 -0.03554 0.00002 0.00067 -0.00063 0.00004 -0.03549 D10 -2.29135 0.00001 0.00080 -0.00222 -0.00142 -2.29277 D11 3.11285 -0.00007 -0.00174 -0.00130 -0.00303 3.10981 D12 0.00133 -0.00006 -0.00452 0.00079 -0.00375 -0.00241 D13 1.09740 -0.00003 -0.00063 -0.00133 -0.00192 1.09547 D14 -2.01412 -0.00002 -0.00341 0.00076 -0.00264 -2.01675 D15 -0.91060 -0.00002 0.00007 -0.00126 -0.00118 -0.91178 D16 2.26107 -0.00001 -0.00271 0.00083 -0.00189 2.25918 D17 -0.92870 -0.00004 0.00524 0.00037 0.00560 -0.92309 D18 -3.06991 0.00004 0.00650 -0.00013 0.00637 -3.06355 D19 1.10820 -0.00004 0.00369 0.00013 0.00383 1.11203 D20 -2.21011 0.00008 0.00527 0.00468 0.00995 -2.20016 D21 0.93307 0.00007 0.00400 0.00227 0.00627 0.93933 D22 0.05497 0.00008 0.00522 0.00499 0.01021 0.06519 D23 -3.08503 0.00007 0.00395 0.00258 0.00653 -3.07851 D24 2.03099 0.00014 0.00618 0.00442 0.01058 2.04156 D25 -1.10902 0.00013 0.00491 0.00201 0.00689 -1.10213 D26 1.87232 -0.00004 -0.00766 -0.00017 -0.00782 1.86450 D27 -0.06366 -0.00001 -0.00629 -0.00029 -0.00659 -0.07025 D28 1.00512 0.00004 0.00445 -0.00005 0.00440 1.00951 D29 3.13758 0.00001 0.00372 -0.00069 0.00304 3.14063 D30 -1.02200 0.00000 0.00430 -0.00042 0.00389 -1.01811 D31 -0.99514 -0.00009 0.00074 -0.00164 -0.00090 -0.99604 D32 1.13733 -0.00013 0.00002 -0.00227 -0.00226 1.13507 D33 -3.02225 -0.00014 0.00060 -0.00201 -0.00141 -3.02366 D34 -0.80351 0.00001 0.00370 0.00231 0.00602 -0.79749 D35 2.34753 0.00001 0.00413 0.00249 0.00662 2.35414 D36 1.13978 -0.00001 0.00230 0.00207 0.00439 1.14417 D37 -1.99237 -0.00002 0.00274 0.00225 0.00499 -1.98737 D38 -3.05774 0.00000 0.00356 0.00133 0.00490 -3.05284 D39 0.09330 -0.00001 0.00399 0.00151 0.00550 0.09879 D40 3.13813 0.00002 -0.00066 -0.00114 -0.00180 3.13634 D41 -0.00134 -0.00008 -0.00053 -0.00383 -0.00436 -0.00570 D42 -0.00527 0.00003 0.00080 0.00162 0.00241 -0.00286 D43 3.13844 -0.00006 0.00092 -0.00107 -0.00015 3.13829 D44 -0.09003 -0.00005 -0.00551 -0.00257 -0.00808 -0.09811 D45 3.04185 -0.00004 -0.00596 -0.00274 -0.00870 3.03316 D46 3.05322 -0.00006 -0.00683 -0.00508 -0.01192 3.04130 D47 -0.09809 -0.00005 -0.00728 -0.00525 -0.01253 -0.11062 D48 -0.01676 -0.00001 0.00062 -0.00122 -0.00060 -0.01736 D49 3.13239 0.00002 -0.00095 0.00088 -0.00007 3.13232 D50 3.13546 -0.00001 0.00110 -0.00102 0.00007 3.13553 D51 0.00142 0.00001 -0.00047 0.00108 0.00060 0.00202 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.023850 0.001800 NO RMS Displacement 0.006634 0.001200 NO Predicted change in Energy=-6.796583D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.287066 -1.010552 1.701268 2 6 0 -0.450558 -1.362687 -0.563970 3 6 0 -0.148786 -1.913056 0.807040 4 1 0 0.583584 -1.232128 2.719720 5 1 0 -0.266783 -2.971615 0.986712 6 1 0 -0.779464 -2.116029 -1.306823 7 8 0 0.767888 -0.836014 -1.139501 8 16 0 1.638660 0.285241 -0.209238 9 8 0 2.854174 -0.302082 0.337203 10 6 0 0.409793 0.395104 1.209868 11 1 0 0.773598 1.098515 1.979991 12 6 0 -1.394931 -0.168639 -0.410373 13 6 0 -2.554433 -0.087924 -1.062861 14 1 0 -3.239062 0.743765 -0.965882 15 1 0 -2.908003 -0.848594 -1.745372 16 6 0 -0.859092 0.845287 0.533198 17 6 0 -1.412781 2.038366 0.767138 18 1 0 -1.009932 2.759983 1.461973 19 1 0 -2.317459 2.379716 0.284285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.408193 0.000000 3 C 1.343177 1.507859 0.000000 4 H 1.083634 3.445158 2.158327 0.000000 5 H 2.159423 2.242105 1.080163 2.598510 0.000000 6 H 3.377600 1.107942 2.215258 4.341916 2.501034 7 O 2.886455 1.446800 2.406102 3.883872 3.186238 8 S 2.675055 2.684462 3.010031 3.463292 3.958297 9 O 2.992097 3.585840 3.440022 3.420080 4.157961 10 C 1.494123 2.641313 2.408710 2.226599 3.441271 11 H 2.182329 3.745371 3.360976 2.452591 4.316822 12 C 2.827890 1.530092 2.465352 3.852663 3.328849 13 C 4.070107 2.510020 3.551728 5.046214 4.213047 14 H 4.756564 3.517730 4.444295 5.665725 5.143064 15 H 4.702555 2.774714 3.906554 5.681138 4.352877 16 C 2.474309 2.499165 2.861465 3.343329 3.889119 17 C 3.613582 3.776888 4.148856 4.300486 5.144067 18 H 3.994546 4.627499 4.796645 4.478635 5.799082 19 H 4.503921 4.267368 4.837799 5.233814 5.773682 6 7 8 9 10 6 H 0.000000 7 O 2.015126 0.000000 8 S 3.580239 1.697306 0.000000 9 O 4.381387 2.611193 1.456372 0.000000 10 C 3.748847 2.676456 1.880438 2.687492 0.000000 11 H 4.852673 3.670649 2.490476 2.998202 1.104640 12 C 2.230415 2.377983 3.073945 4.316430 2.489983 13 C 2.706150 3.406366 4.295341 5.590981 3.766331 14 H 3.787385 4.310625 4.957311 6.318176 4.262580 15 H 2.515829 3.725508 4.931271 6.151299 4.613892 16 C 3.487322 2.876066 2.665264 3.891429 1.506856 17 C 4.686300 4.080765 3.652130 4.885637 2.493610 18 H 5.612027 4.781161 3.991533 5.056942 2.769806 19 H 5.010866 4.678402 4.503473 5.825858 3.497611 11 12 13 14 15 11 H 0.000000 12 C 3.467281 0.000000 13 C 4.662872 1.332929 0.000000 14 H 4.990537 2.131171 1.081586 0.000000 15 H 5.587821 2.129307 1.081412 1.803555 0.000000 16 C 2.196136 1.485091 2.508479 2.814569 3.501307 17 C 2.671064 2.501544 3.028758 2.831016 4.108885 18 H 2.491947 3.497246 4.107413 3.863759 5.187636 19 H 3.751203 2.797806 2.821383 2.255794 3.858787 16 17 18 19 16 C 0.000000 17 C 1.335940 0.000000 18 H 2.133410 1.079729 0.000000 19 H 2.131493 1.080791 1.800327 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 0.545070 -0.105954 1.716999 2 6 0 -0.398669 -1.458493 -0.037820 3 6 0 0.176833 -1.344806 1.351249 4 1 0 1.007399 0.155832 2.661447 5 1 0 0.286406 -2.237130 1.950001 6 1 0 -0.671606 -2.486895 -0.346736 7 8 0 0.612669 -1.078119 -0.999975 8 16 0 1.367265 0.425115 -0.772555 9 8 0 2.732490 0.270894 -0.289446 10 6 0 0.333840 0.969217 0.701227 11 1 0 0.653757 1.968253 1.047363 12 6 0 -1.524844 -0.432741 -0.181850 13 6 0 -2.752979 -0.772287 -0.573120 14 1 0 -3.564813 -0.065233 -0.677182 15 1 0 -3.040728 -1.785038 -0.820077 16 6 0 -1.074096 0.939099 0.165106 17 6 0 -1.809478 2.044573 0.017200 18 1 0 -1.464754 3.033239 0.280867 19 1 0 -2.817222 2.041284 -0.373377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6643205 0.9796158 0.8644155 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 351.2250407924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002540 0.000142 0.000951 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340840468936E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019514 0.000096401 -0.000182740 2 6 0.000076640 -0.000001054 0.000132745 3 6 0.000043609 -0.000071628 0.000067390 4 1 0.000014579 0.000005013 0.000059656 5 1 -0.000040845 0.000086788 -0.000097227 6 1 0.000001200 0.000048894 -0.000075643 7 8 0.000102714 -0.000052219 0.000190167 8 16 -0.000065290 -0.000022434 -0.000140472 9 8 -0.000009704 0.000029311 -0.000031044 10 6 -0.000161086 -0.000131281 0.000141242 11 1 0.000032836 -0.000014253 0.000014901 12 6 -0.000005510 -0.000152137 -0.000198843 13 6 -0.000092767 0.000051900 0.000132880 14 1 0.000002572 -0.000004822 0.000019853 15 1 0.000014016 -0.000005383 -0.000013004 16 6 0.000088999 0.000179537 0.000033087 17 6 -0.000016942 -0.000057637 -0.000068600 18 1 0.000017913 0.000004975 0.000016488 19 1 0.000016580 0.000010028 -0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198843 RMS 0.000082954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156805 RMS 0.000040102 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -9.02D-06 DEPred=-6.80D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.84D-02 DXNew= 1.5320D+00 1.1517D-01 Trust test= 1.33D+00 RLast= 3.84D-02 DXMaxT set to 9.11D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00437 0.01198 0.01215 0.01558 0.01731 Eigenvalues --- 0.01960 0.02398 0.02921 0.02947 0.02998 Eigenvalues --- 0.03513 0.05068 0.05291 0.05559 0.06941 Eigenvalues --- 0.07783 0.08319 0.10417 0.11064 0.11996 Eigenvalues --- 0.12969 0.15379 0.15983 0.16000 0.16005 Eigenvalues --- 0.16009 0.16025 0.18382 0.20851 0.20926 Eigenvalues --- 0.24484 0.25025 0.29350 0.29407 0.30387 Eigenvalues --- 0.31613 0.32841 0.33255 0.34081 0.35684 Eigenvalues --- 0.35760 0.35883 0.35923 0.36020 0.36127 Eigenvalues --- 0.41682 0.49139 0.53180 0.59090 0.65732 Eigenvalues --- 0.93303 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.65059775D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53800 -0.72653 0.05018 0.19048 -0.05212 Iteration 1 RMS(Cart)= 0.00360275 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53824 -0.00002 -0.00004 -0.00001 -0.00005 2.53819 R2 2.04777 0.00006 0.00016 0.00008 0.00024 2.04801 R3 2.82348 -0.00010 -0.00002 -0.00021 -0.00023 2.82325 R4 2.84944 -0.00008 0.00063 -0.00062 0.00001 2.84945 R5 2.09371 0.00002 0.00008 -0.00003 0.00005 2.09376 R6 2.73406 -0.00005 0.00028 -0.00002 0.00025 2.73431 R7 2.89146 0.00001 -0.00040 0.00010 -0.00029 2.89116 R8 2.04121 -0.00010 -0.00037 -0.00004 -0.00041 2.04081 R9 3.20744 -0.00012 -0.00138 -0.00028 -0.00166 3.20578 R10 2.75214 -0.00003 0.00019 -0.00011 0.00008 2.75222 R11 3.55351 0.00006 0.00071 0.00019 0.00091 3.55442 R12 2.08747 0.00001 -0.00012 0.00004 -0.00008 2.08739 R13 2.84755 -0.00005 -0.00010 -0.00034 -0.00043 2.84711 R14 2.51887 0.00000 0.00013 -0.00010 0.00003 2.51890 R15 2.80642 0.00006 0.00034 0.00017 0.00052 2.80693 R16 2.04390 0.00000 -0.00001 0.00000 -0.00002 2.04388 R17 2.04357 0.00001 -0.00004 0.00003 -0.00002 2.04356 R18 2.52456 -0.00005 -0.00005 -0.00005 -0.00010 2.52446 R19 2.04039 0.00002 -0.00002 0.00006 0.00004 2.04043 R20 2.04240 -0.00001 0.00002 -0.00004 -0.00002 2.04238 A1 2.18598 0.00001 -0.00001 -0.00005 -0.00007 2.18592 A2 2.02620 0.00002 0.00043 0.00009 0.00052 2.02673 A3 2.07031 -0.00003 -0.00044 0.00000 -0.00045 2.06986 A4 2.00519 0.00003 -0.00025 0.00070 0.00045 2.00564 A5 1.90288 -0.00001 -0.00045 0.00000 -0.00044 1.90244 A6 1.89345 0.00001 -0.00035 -0.00022 -0.00057 1.89288 A7 1.80371 -0.00001 -0.00037 -0.00010 -0.00048 1.80322 A8 1.99841 -0.00003 0.00081 -0.00060 0.00021 1.99862 A9 1.85005 0.00002 0.00064 0.00023 0.00086 1.85091 A10 2.00979 -0.00001 -0.00056 0.00003 -0.00052 2.00926 A11 2.19344 0.00010 0.00099 0.00010 0.00109 2.19453 A12 2.07954 -0.00009 -0.00043 -0.00010 -0.00054 2.07900 A13 2.04262 0.00004 0.00075 0.00012 0.00087 2.04349 A14 1.94703 -0.00002 0.00164 0.00007 0.00171 1.94874 A15 1.68801 -0.00002 -0.00030 -0.00003 -0.00032 1.68769 A16 1.86067 0.00002 -0.00037 0.00001 -0.00036 1.86030 A17 1.82029 -0.00001 0.00005 0.00000 0.00005 1.82034 A18 1.97886 0.00000 -0.00037 0.00022 -0.00016 1.97870 A19 1.93863 0.00003 0.00034 0.00047 0.00081 1.93944 A20 1.92635 0.00000 -0.00031 0.00012 -0.00019 1.92616 A21 1.80170 -0.00003 -0.00047 -0.00074 -0.00121 1.80049 A22 1.98249 0.00000 0.00068 -0.00015 0.00053 1.98302 A23 2.13532 0.00016 0.00070 0.00018 0.00087 2.13619 A24 1.95398 -0.00003 0.00007 -0.00015 -0.00008 1.95391 A25 2.19388 -0.00012 -0.00077 -0.00003 -0.00081 2.19307 A26 2.15712 -0.00001 -0.00008 -0.00002 -0.00010 2.15702 A27 2.15408 -0.00001 -0.00001 -0.00005 -0.00006 2.15402 A28 1.97199 0.00002 0.00009 0.00007 0.00016 1.97215 A29 1.96619 -0.00001 -0.00029 0.00000 -0.00028 1.96591 A30 2.13788 0.00002 0.00043 -0.00010 0.00032 2.13820 A31 2.17906 -0.00001 -0.00014 0.00009 -0.00005 2.17901 A32 2.15906 -0.00003 -0.00008 -0.00010 -0.00018 2.15888 A33 2.15406 0.00002 0.00004 0.00010 0.00014 2.15419 A34 1.97004 0.00000 0.00004 0.00001 0.00004 1.97009 D1 -3.10228 0.00001 0.00078 -0.00107 -0.00030 -3.10258 D2 0.00773 0.00001 0.00061 0.00007 0.00068 0.00842 D3 -0.00135 0.00001 -0.00005 0.00012 0.00006 -0.00129 D4 3.10867 0.00001 -0.00022 0.00126 0.00104 3.10971 D5 -1.04310 0.00002 0.00011 0.00006 0.00017 -1.04292 D6 -3.13926 0.00002 0.00066 -0.00020 0.00046 -3.13880 D7 0.88665 0.00000 -0.00026 -0.00059 -0.00085 0.88580 D8 2.06067 0.00002 -0.00065 0.00117 0.00052 2.06118 D9 -0.03549 0.00002 -0.00010 0.00090 0.00080 -0.03469 D10 -2.29277 0.00000 -0.00103 0.00051 -0.00051 -2.29328 D11 3.10981 0.00000 -0.00099 0.00022 -0.00077 3.10904 D12 -0.00241 -0.00001 -0.00087 -0.00085 -0.00171 -0.00413 D13 1.09547 0.00000 -0.00005 -0.00008 -0.00014 1.09533 D14 -2.01675 0.00000 0.00007 -0.00115 -0.00108 -2.01783 D15 -0.91178 -0.00002 -0.00039 -0.00023 -0.00062 -0.91240 D16 2.25918 -0.00002 -0.00027 -0.00129 -0.00156 2.25762 D17 -0.92309 -0.00003 -0.00071 -0.00022 -0.00093 -0.92403 D18 -3.06355 -0.00005 0.00002 -0.00099 -0.00097 -3.06452 D19 1.11203 -0.00002 -0.00099 -0.00036 -0.00136 1.11066 D20 -2.20016 0.00004 0.00346 0.00215 0.00562 -2.19454 D21 0.93933 0.00002 0.00168 0.00121 0.00289 0.94223 D22 0.06519 0.00006 0.00348 0.00243 0.00591 0.07110 D23 -3.07851 0.00004 0.00170 0.00149 0.00319 -3.07532 D24 2.04156 0.00004 0.00382 0.00215 0.00597 2.04753 D25 -1.10213 0.00002 0.00203 0.00121 0.00324 -1.09889 D26 1.86450 0.00005 0.00059 0.00030 0.00089 1.86539 D27 -0.07025 0.00004 0.00069 0.00028 0.00097 -0.06927 D28 1.00951 -0.00004 -0.00049 -0.00035 -0.00083 1.00868 D29 3.14063 -0.00004 -0.00107 -0.00003 -0.00109 3.13954 D30 -1.01811 -0.00006 -0.00069 -0.00057 -0.00126 -1.01937 D31 -0.99604 -0.00001 -0.00204 -0.00041 -0.00245 -0.99849 D32 1.13507 -0.00001 -0.00262 -0.00009 -0.00271 1.13236 D33 -3.02366 -0.00003 -0.00225 -0.00064 -0.00289 -3.02655 D34 -0.79749 0.00004 0.00151 0.00164 0.00315 -0.79435 D35 2.35414 0.00002 0.00150 0.00243 0.00393 2.35808 D36 1.14417 0.00003 0.00146 0.00145 0.00292 1.14709 D37 -1.98737 0.00001 0.00145 0.00225 0.00370 -1.98367 D38 -3.05284 0.00001 0.00114 0.00106 0.00220 -3.05064 D39 0.09879 0.00000 0.00113 0.00185 0.00298 0.10178 D40 3.13634 -0.00002 -0.00136 -0.00124 -0.00260 3.13374 D41 -0.00570 -0.00002 -0.00213 -0.00014 -0.00226 -0.00797 D42 -0.00286 0.00000 0.00067 -0.00016 0.00051 -0.00235 D43 3.13829 0.00000 -0.00009 0.00094 0.00084 3.13913 D44 -0.09811 -0.00004 -0.00203 -0.00181 -0.00384 -0.10195 D45 3.03316 -0.00002 -0.00202 -0.00262 -0.00464 3.02852 D46 3.04130 -0.00005 -0.00388 -0.00278 -0.00667 3.03463 D47 -0.11062 -0.00004 -0.00387 -0.00360 -0.00747 -0.11809 D48 -0.01736 0.00001 -0.00010 -0.00022 -0.00032 -0.01768 D49 3.13232 0.00000 0.00020 -0.00132 -0.00112 3.13120 D50 3.13553 -0.00001 -0.00011 0.00067 0.00057 3.13609 D51 0.00202 -0.00002 0.00019 -0.00043 -0.00023 0.00179 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.014118 0.001800 NO RMS Displacement 0.003603 0.001200 NO Predicted change in Energy=-1.586468D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.285628 -1.012062 1.700531 2 6 0 -0.449334 -1.361882 -0.565490 3 6 0 -0.149001 -1.913974 0.805151 4 1 0 0.580943 -1.234413 2.719297 5 1 0 -0.268000 -2.972514 0.982974 6 1 0 -0.776580 -2.114095 -1.310259 7 8 0 0.770060 -0.834199 -1.138417 8 16 0 1.639055 0.286434 -0.207347 9 8 0 2.855155 -0.298320 0.340657 10 6 0 0.408563 0.394150 1.211151 11 1 0 0.771814 1.096388 1.982546 12 6 0 -1.394699 -0.168983 -0.410627 13 6 0 -2.556729 -0.089844 -1.058825 14 1 0 -3.242548 0.740444 -0.958412 15 1 0 -2.911372 -0.850652 -1.740611 16 6 0 -0.858572 0.845568 0.532537 17 6 0 -1.410417 2.040018 0.763523 18 1 0 -1.007086 2.762072 1.457658 19 1 0 -2.313399 2.382522 0.278338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.407778 0.000000 3 C 1.343150 1.507867 0.000000 4 H 1.083760 3.444930 2.158373 0.000000 5 H 2.159806 2.241597 1.079949 2.599330 0.000000 6 H 3.377516 1.107968 2.215595 4.342123 2.500891 7 O 2.885469 1.446934 2.405835 3.883026 3.185947 8 S 2.675417 2.684508 3.010663 3.463787 3.959099 9 O 2.993519 3.587745 3.442535 3.421438 4.161487 10 C 1.494001 2.641229 2.408973 2.226305 3.441545 11 H 2.182079 3.745234 3.361017 2.451910 4.316980 12 C 2.826884 1.529936 2.464725 3.851588 3.327365 13 C 4.067373 2.510493 3.549508 5.042741 4.209158 14 H 4.752818 3.517983 4.441409 5.660802 5.138382 15 H 4.699822 2.775589 3.904133 5.677528 4.348291 16 C 2.474711 2.499195 2.862320 3.343717 3.889655 17 C 3.615211 3.776623 4.150536 4.302612 5.145751 18 H 3.996772 4.627226 4.798696 4.481681 5.801470 19 H 4.505638 4.267007 4.839630 5.236192 5.775515 6 7 8 9 10 6 H 0.000000 7 O 2.014884 0.000000 8 S 3.579699 1.696426 0.000000 9 O 4.383156 2.611981 1.456415 0.000000 10 C 3.748782 2.675816 1.880918 2.687580 0.000000 11 H 4.852554 3.669819 2.490736 2.996885 1.104599 12 C 2.230441 2.378733 3.074475 4.317686 2.489787 13 C 2.707349 3.409974 4.297814 5.593791 3.765634 14 H 3.788560 4.314270 4.959866 6.320489 4.261166 15 H 2.517703 3.730395 4.934598 6.155451 4.613502 16 C 3.487438 2.875091 2.664246 3.890638 1.506628 17 C 4.686040 4.078355 3.649237 4.882801 2.493580 18 H 5.611729 4.778182 3.987868 5.052781 2.769817 19 H 5.010490 4.675704 4.500152 5.822778 3.497547 11 12 13 14 15 11 H 0.000000 12 C 3.467307 0.000000 13 C 4.662218 1.332943 0.000000 14 H 4.989091 2.131120 1.081577 0.000000 15 H 5.587371 2.129278 1.081403 1.803635 0.000000 16 C 2.196268 1.485364 2.508220 2.813773 3.501193 17 C 2.671813 2.501712 3.028415 2.830310 4.108470 18 H 2.492889 3.497403 4.107008 3.862858 5.187197 19 H 3.751933 2.798010 2.821314 2.255946 3.858386 16 17 18 19 16 C 0.000000 17 C 1.335889 0.000000 18 H 2.133283 1.079751 0.000000 19 H 2.131517 1.080781 1.800363 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 0.543214 -0.115142 1.716703 2 6 0 -0.400356 -1.458155 -0.044940 3 6 0 0.174006 -1.351962 1.345201 4 1 0 1.004839 0.142001 2.662913 5 1 0 0.280869 -2.247351 1.939464 6 1 0 -0.673716 -2.484649 -0.359865 7 8 0 0.612785 -1.074014 -1.003896 8 16 0 1.368210 0.426811 -0.769967 9 8 0 2.733411 0.271836 -0.286903 10 6 0 0.334182 0.965161 0.706114 11 1 0 0.655471 1.961916 1.057386 12 6 0 -1.525477 -0.430777 -0.183866 13 6 0 -2.755698 -0.767003 -0.571480 14 1 0 -3.566851 -0.058304 -0.669385 15 1 0 -3.045933 -1.778408 -0.820991 16 6 0 -1.072507 0.939597 0.167134 17 6 0 -1.804972 2.046956 0.019322 18 1 0 -1.458430 3.034340 0.285490 19 1 0 -2.811533 2.046856 -0.374279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647111 0.9797103 0.8641359 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 351.2239442032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001842 0.000186 0.000577 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340865977287E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003762 0.000062591 -0.000016052 2 6 0.000130007 -0.000017872 0.000054516 3 6 -0.000041630 0.000033426 -0.000037731 4 1 0.000011707 -0.000010722 0.000013559 5 1 0.000011496 0.000003992 -0.000016970 6 1 -0.000016925 0.000052370 -0.000046392 7 8 -0.000022927 -0.000175540 0.000006297 8 16 0.000079335 0.000120459 0.000093270 9 8 -0.000090285 0.000007198 -0.000081105 10 6 -0.000004972 -0.000118745 0.000076453 11 1 0.000009933 0.000010889 0.000020753 12 6 -0.000073338 0.000002868 -0.000043011 13 6 -0.000018824 -0.000022275 0.000102116 14 1 0.000008029 0.000006001 -0.000005419 15 1 0.000007334 -0.000000967 -0.000018953 16 6 0.000008327 0.000033429 -0.000066144 17 6 0.000002958 0.000011481 -0.000074805 18 1 -0.000003271 0.000001195 0.000028435 19 1 0.000006808 0.000000222 0.000011182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175540 RMS 0.000053368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108795 RMS 0.000024882 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -2.55D-06 DEPred=-1.59D-06 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 1.5320D+00 6.0151D-02 Trust test= 1.61D+00 RLast= 2.01D-02 DXMaxT set to 9.11D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00347 0.00903 0.01238 0.01488 0.01711 Eigenvalues --- 0.01948 0.02367 0.02927 0.02945 0.03022 Eigenvalues --- 0.03542 0.05099 0.05407 0.05566 0.06947 Eigenvalues --- 0.07990 0.08396 0.10426 0.11262 0.12097 Eigenvalues --- 0.12981 0.15509 0.15992 0.16000 0.16006 Eigenvalues --- 0.16009 0.16024 0.18417 0.20885 0.21640 Eigenvalues --- 0.24177 0.25031 0.29304 0.30112 0.30929 Eigenvalues --- 0.31599 0.32859 0.33289 0.34065 0.35631 Eigenvalues --- 0.35760 0.35884 0.35920 0.36012 0.36398 Eigenvalues --- 0.41235 0.49376 0.53260 0.59188 0.65847 Eigenvalues --- 0.94304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.02318971D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52567 -0.51777 -0.14372 0.15747 -0.02164 Iteration 1 RMS(Cart)= 0.00252567 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53819 0.00001 0.00001 -0.00001 0.00000 2.53818 R2 2.04801 0.00002 0.00015 -0.00002 0.00013 2.04813 R3 2.82325 -0.00006 -0.00008 -0.00015 -0.00023 2.82302 R4 2.84945 -0.00005 -0.00018 0.00005 -0.00013 2.84932 R5 2.09376 0.00000 0.00004 -0.00002 0.00003 2.09378 R6 2.73431 -0.00006 0.00006 -0.00009 -0.00003 2.73428 R7 2.89116 0.00003 -0.00004 0.00000 -0.00004 2.89112 R8 2.04081 -0.00001 -0.00020 0.00006 -0.00014 2.04067 R9 3.20578 0.00007 -0.00058 0.00019 -0.00039 3.20539 R10 2.75222 -0.00011 0.00000 -0.00010 -0.00010 2.75212 R11 3.55442 0.00000 0.00033 0.00016 0.00048 3.55490 R12 2.08739 0.00002 0.00001 0.00002 0.00003 2.08742 R13 2.84711 0.00005 -0.00018 0.00018 0.00000 2.84711 R14 2.51890 -0.00004 -0.00004 0.00001 -0.00004 2.51886 R15 2.80693 0.00000 0.00023 -0.00007 0.00017 2.80710 R16 2.04388 0.00000 -0.00001 0.00001 -0.00001 2.04388 R17 2.04356 0.00001 0.00000 0.00002 0.00002 2.04358 R18 2.52446 0.00000 -0.00011 0.00012 0.00001 2.52448 R19 2.04043 0.00002 0.00003 0.00005 0.00008 2.04051 R20 2.04238 -0.00001 -0.00002 -0.00001 -0.00004 2.04234 A1 2.18592 0.00000 -0.00002 -0.00011 -0.00012 2.18580 A2 2.02673 -0.00001 0.00022 0.00002 0.00024 2.02696 A3 2.06986 0.00001 -0.00019 0.00005 -0.00014 2.06973 A4 2.00564 0.00003 0.00033 0.00025 0.00058 2.00622 A5 1.90244 0.00001 -0.00014 -0.00014 -0.00027 1.90217 A6 1.89288 -0.00001 -0.00022 -0.00026 -0.00048 1.89241 A7 1.80322 -0.00002 -0.00018 -0.00012 -0.00030 1.80293 A8 1.99862 -0.00003 -0.00018 -0.00015 -0.00033 1.99828 A9 1.85091 0.00002 0.00041 0.00045 0.00085 1.85177 A10 2.00926 0.00003 -0.00022 0.00003 -0.00019 2.00907 A11 2.19453 0.00000 0.00056 -0.00016 0.00039 2.19492 A12 2.07900 -0.00003 -0.00033 0.00012 -0.00021 2.07879 A13 2.04349 -0.00001 0.00030 -0.00003 0.00027 2.04376 A14 1.94874 -0.00005 0.00048 -0.00028 0.00020 1.94894 A15 1.68769 0.00000 -0.00010 -0.00003 -0.00013 1.68756 A16 1.86030 0.00003 0.00000 0.00010 0.00010 1.86041 A17 1.82034 0.00001 0.00015 0.00005 0.00020 1.82054 A18 1.97870 0.00000 -0.00004 -0.00002 -0.00005 1.97865 A19 1.93944 0.00001 0.00042 0.00024 0.00067 1.94011 A20 1.92616 0.00000 -0.00013 0.00009 -0.00004 1.92612 A21 1.80049 -0.00003 -0.00075 -0.00042 -0.00118 1.79932 A22 1.98302 0.00001 0.00025 0.00003 0.00028 1.98329 A23 2.13619 0.00003 0.00047 -0.00003 0.00043 2.13663 A24 1.95391 -0.00001 -0.00005 -0.00005 -0.00010 1.95381 A25 2.19307 -0.00002 -0.00042 0.00008 -0.00034 2.19274 A26 2.15702 0.00000 -0.00005 0.00000 -0.00006 2.15696 A27 2.15402 0.00000 -0.00004 0.00002 -0.00003 2.15399 A28 1.97215 0.00001 0.00010 -0.00001 0.00008 1.97223 A29 1.96591 0.00000 -0.00012 -0.00003 -0.00016 1.96576 A30 2.13820 0.00001 0.00014 0.00006 0.00020 2.13840 A31 2.17901 -0.00001 -0.00002 -0.00003 -0.00004 2.17897 A32 2.15888 -0.00001 -0.00012 0.00001 -0.00011 2.15878 A33 2.15419 0.00001 0.00009 0.00003 0.00012 2.15431 A34 1.97009 0.00000 0.00003 -0.00004 -0.00001 1.97007 D1 -3.10258 0.00001 -0.00011 0.00049 0.00038 -3.10220 D2 0.00842 0.00000 0.00014 -0.00005 0.00008 0.00850 D3 -0.00129 0.00000 0.00039 -0.00061 -0.00022 -0.00151 D4 3.10971 0.00000 0.00064 -0.00115 -0.00052 3.10919 D5 -1.04292 0.00001 -0.00003 0.00039 0.00037 -1.04256 D6 -3.13880 0.00001 0.00005 0.00027 0.00031 -3.13849 D7 0.88580 -0.00001 -0.00064 0.00003 -0.00061 0.88519 D8 2.06118 0.00001 0.00044 -0.00063 -0.00019 2.06099 D9 -0.03469 0.00000 0.00052 -0.00076 -0.00024 -0.03494 D10 -2.29328 -0.00001 -0.00017 -0.00099 -0.00116 -2.29444 D11 3.10904 0.00001 -0.00031 0.00040 0.00009 3.10913 D12 -0.00413 0.00002 -0.00055 0.00091 0.00035 -0.00377 D13 1.09533 0.00001 -0.00019 0.00049 0.00030 1.09563 D14 -2.01783 0.00002 -0.00043 0.00100 0.00056 -2.01727 D15 -0.91240 -0.00001 -0.00048 0.00017 -0.00031 -0.91272 D16 2.25762 -0.00001 -0.00073 0.00068 -0.00005 2.25757 D17 -0.92403 -0.00001 -0.00090 0.00004 -0.00086 -0.92489 D18 -3.06452 -0.00004 -0.00112 -0.00012 -0.00124 -3.06575 D19 1.11066 -0.00001 -0.00101 -0.00009 -0.00110 1.10956 D20 -2.19454 0.00002 0.00238 0.00138 0.00376 -2.19078 D21 0.94223 0.00001 0.00120 0.00117 0.00237 0.94459 D22 0.07110 0.00003 0.00249 0.00138 0.00387 0.07497 D23 -3.07532 0.00003 0.00131 0.00116 0.00248 -3.07285 D24 2.04753 0.00000 0.00243 0.00144 0.00387 2.05140 D25 -1.09889 0.00000 0.00125 0.00122 0.00248 -1.09641 D26 1.86539 0.00005 0.00112 -0.00009 0.00103 1.86642 D27 -0.06927 0.00003 0.00103 -0.00011 0.00092 -0.06835 D28 1.00868 -0.00002 -0.00079 0.00004 -0.00075 1.00793 D29 3.13954 -0.00002 -0.00081 0.00009 -0.00072 3.13882 D30 -1.01937 -0.00002 -0.00102 -0.00008 -0.00109 -1.02046 D31 -0.99849 0.00002 -0.00127 0.00033 -0.00094 -0.99943 D32 1.13236 0.00003 -0.00129 0.00038 -0.00091 1.13145 D33 -3.02655 0.00002 -0.00149 0.00021 -0.00129 -3.02783 D34 -0.79435 0.00003 0.00137 0.00131 0.00268 -0.79166 D35 2.35808 0.00001 0.00171 0.00138 0.00309 2.36117 D36 1.14709 0.00003 0.00133 0.00125 0.00258 1.14968 D37 -1.98367 0.00001 0.00167 0.00132 0.00299 -1.98068 D38 -3.05064 0.00002 0.00083 0.00110 0.00193 -3.04871 D39 0.10178 0.00000 0.00117 0.00117 0.00234 0.10412 D40 3.13374 0.00001 -0.00092 0.00005 -0.00087 3.13287 D41 -0.00797 -0.00002 -0.00131 -0.00030 -0.00160 -0.00957 D42 -0.00235 0.00001 0.00043 0.00029 0.00072 -0.00163 D43 3.13913 -0.00001 0.00004 -0.00006 -0.00001 3.13912 D44 -0.10195 -0.00003 -0.00151 -0.00182 -0.00334 -0.10529 D45 3.02852 -0.00002 -0.00186 -0.00190 -0.00376 3.02476 D46 3.03463 -0.00004 -0.00274 -0.00205 -0.00479 3.02985 D47 -0.11809 -0.00002 -0.00309 -0.00212 -0.00521 -0.12329 D48 -0.01768 -0.00001 -0.00031 -0.00068 -0.00099 -0.01867 D49 3.13120 0.00001 -0.00040 0.00005 -0.00035 3.13086 D50 3.13609 -0.00003 0.00007 -0.00060 -0.00053 3.13557 D51 0.00179 0.00000 -0.00001 0.00013 0.00012 0.00191 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.008924 0.001800 NO RMS Displacement 0.002526 0.001200 NO Predicted change in Energy=-6.340013D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.284469 -1.013150 1.700264 2 6 0 -0.448491 -1.361231 -0.566451 3 6 0 -0.149099 -1.914526 0.803834 4 1 0 0.579384 -1.236378 2.719025 5 1 0 -0.267695 -2.973275 0.980236 6 1 0 -0.775008 -2.112364 -1.312646 7 8 0 0.771450 -0.833039 -1.137699 8 16 0 1.639132 0.287534 -0.205707 9 8 0 2.855483 -0.296366 0.342508 10 6 0 0.407606 0.393431 1.212371 11 1 0 0.770284 1.094917 1.984745 12 6 0 -1.394737 -0.169196 -0.410511 13 6 0 -2.558420 -0.091358 -1.055854 14 1 0 -3.244897 0.738168 -0.953689 15 1 0 -2.913541 -0.852256 -1.737310 16 6 0 -0.858237 0.845866 0.532030 17 6 0 -1.408568 2.041482 0.760625 18 1 0 -1.005220 2.763651 1.454693 19 1 0 -2.310413 2.384748 0.273913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.407568 0.000000 3 C 1.343149 1.507796 0.000000 4 H 1.083826 3.444773 2.158362 0.000000 5 H 2.159957 2.241342 1.079876 2.599565 0.000000 6 H 3.377631 1.107982 2.215940 4.342361 2.501169 7 O 2.885070 1.446916 2.405530 3.882511 3.185292 8 S 2.675746 2.684535 3.010982 3.464019 3.959208 9 O 2.994560 3.588368 3.443657 3.422292 4.162544 10 C 1.493879 2.641202 2.409044 2.226161 3.441603 11 H 2.181947 3.745219 3.361036 2.451642 4.317015 12 C 2.826193 1.529917 2.464230 3.850977 3.326750 13 C 4.065452 2.510755 3.547845 5.040495 4.206962 14 H 4.750474 3.518141 4.439554 5.657984 5.136011 15 H 4.697879 2.776048 3.902303 5.675120 4.345605 16 C 2.475175 2.499165 2.862957 3.344464 3.890433 17 C 3.616638 3.776418 4.151883 4.304840 5.147583 18 H 3.998478 4.627053 4.800198 4.484388 5.803566 19 H 4.507062 4.266770 4.841059 5.238517 5.777543 6 7 8 9 10 6 H 0.000000 7 O 2.014650 0.000000 8 S 3.579511 1.696221 0.000000 9 O 4.383817 2.611939 1.456361 0.000000 10 C 3.748773 2.675713 1.881174 2.687858 0.000000 11 H 4.852563 3.669696 2.490952 2.996776 1.104616 12 C 2.230206 2.379466 3.074884 4.318284 2.489727 13 C 2.707576 3.412451 4.299506 5.595336 3.765259 14 H 3.788764 4.316665 4.961480 6.321789 4.260451 15 H 2.518241 3.733506 4.936777 6.157621 4.613283 16 C 3.487246 2.874474 2.663239 3.890030 1.506626 17 C 4.685541 4.076639 3.646726 4.880828 2.493719 18 H 5.611300 4.776320 3.985057 5.050316 2.769971 19 H 5.009857 4.673830 4.497471 5.820615 3.497667 11 12 13 14 15 11 H 0.000000 12 C 3.467354 0.000000 13 C 4.661840 1.332923 0.000000 14 H 4.988320 2.131066 1.081574 0.000000 15 H 5.587105 2.129256 1.081416 1.803693 0.000000 16 C 2.196472 1.485451 2.508064 2.813379 3.501114 17 C 2.672424 2.501769 3.028326 2.830124 4.108326 18 H 2.493600 3.497470 4.106866 3.862517 5.187037 19 H 3.752506 2.798129 2.821505 2.256434 3.858365 16 17 18 19 16 C 0.000000 17 C 1.335896 0.000000 18 H 2.133263 1.079791 0.000000 19 H 2.131572 1.080761 1.800372 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 0.542024 -0.121602 1.716628 2 6 0 -0.401252 -1.457845 -0.050027 3 6 0 0.172442 -1.356973 1.340710 4 1 0 1.003647 0.131925 2.663891 5 1 0 0.278685 -2.254652 1.931487 6 1 0 -0.675262 -2.482826 -0.369331 7 8 0 0.612932 -1.071090 -1.006802 8 16 0 1.368633 0.428603 -0.768047 9 8 0 2.733787 0.272025 -0.285527 10 6 0 0.334365 0.962359 0.709861 11 1 0 0.656307 1.957594 1.064880 12 6 0 -1.525947 -0.429497 -0.184966 13 6 0 -2.757472 -0.763789 -0.570034 14 1 0 -3.568216 -0.054123 -0.664207 15 1 0 -3.049071 -1.774302 -0.821617 16 6 0 -1.071493 0.939823 0.168588 17 6 0 -1.801955 2.048489 0.020591 18 1 0 -1.454493 3.034960 0.289091 19 1 0 -2.807743 2.050512 -0.374923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6648975 0.9798473 0.8639802 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 351.2236909963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001322 0.000092 0.000346 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340875075734E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040541 0.000024068 0.000037942 2 6 0.000086602 -0.000008483 -0.000010744 3 6 -0.000039809 0.000029044 -0.000053169 4 1 -0.000009400 -0.000008239 -0.000002913 5 1 0.000007894 -0.000022779 0.000023670 6 1 -0.000010532 0.000022039 -0.000018997 7 8 -0.000080768 -0.000164543 -0.000063661 8 16 0.000089353 0.000147127 0.000166774 9 8 -0.000069692 -0.000011508 -0.000068869 10 6 0.000028294 -0.000036171 0.000001925 11 1 -0.000014001 0.000009885 0.000005962 12 6 -0.000036410 0.000077350 0.000012366 13 6 0.000018571 -0.000028017 0.000019181 14 1 -0.000002510 -0.000001670 0.000001139 15 1 -0.000005362 -0.000003810 0.000001148 16 6 -0.000025334 -0.000011901 -0.000037590 17 6 0.000012029 -0.000014473 -0.000011726 18 1 0.000000519 0.000001375 0.000001532 19 1 0.000010014 0.000000705 -0.000003969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166774 RMS 0.000049197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135276 RMS 0.000022184 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -9.10D-07 DEPred=-6.34D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.43D-02 DXMaxT set to 9.11D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00272 0.00835 0.01248 0.01529 0.01706 Eigenvalues --- 0.01959 0.02350 0.02930 0.02940 0.03040 Eigenvalues --- 0.03676 0.04966 0.05153 0.05500 0.06836 Eigenvalues --- 0.07727 0.08356 0.10250 0.11054 0.11815 Eigenvalues --- 0.12983 0.15953 0.15994 0.16000 0.16009 Eigenvalues --- 0.16022 0.16072 0.18323 0.20977 0.21456 Eigenvalues --- 0.24942 0.25044 0.29430 0.30197 0.31093 Eigenvalues --- 0.31853 0.33059 0.33285 0.34197 0.35676 Eigenvalues --- 0.35761 0.35872 0.35915 0.36007 0.36874 Eigenvalues --- 0.40672 0.49252 0.53448 0.59300 0.65887 Eigenvalues --- 0.93041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.27048473D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.62884 -0.62023 -0.15840 0.22471 -0.07492 Iteration 1 RMS(Cart)= 0.00178740 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53818 0.00003 -0.00002 0.00009 0.00007 2.53825 R2 2.04813 0.00000 0.00005 -0.00001 0.00004 2.04817 R3 2.82302 -0.00001 -0.00020 0.00007 -0.00014 2.82289 R4 2.84932 0.00000 -0.00020 0.00009 -0.00010 2.84922 R5 2.09378 0.00000 0.00001 0.00002 0.00003 2.09381 R6 2.73428 -0.00006 -0.00017 -0.00003 -0.00020 2.73408 R7 2.89112 0.00003 0.00007 0.00006 0.00013 2.89126 R8 2.04067 0.00003 -0.00003 0.00007 0.00004 2.04071 R9 3.20539 0.00014 0.00017 0.00029 0.00047 3.20586 R10 2.75212 -0.00008 -0.00011 -0.00004 -0.00016 2.75197 R11 3.55490 -0.00003 0.00011 -0.00009 0.00002 3.55493 R12 2.08742 0.00001 0.00006 -0.00003 0.00003 2.08745 R13 2.84711 0.00002 0.00006 0.00000 0.00006 2.84717 R14 2.51886 -0.00002 -0.00004 -0.00001 -0.00005 2.51881 R15 2.80710 -0.00002 0.00005 -0.00012 -0.00007 2.80703 R16 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R17 2.04358 0.00000 0.00003 -0.00001 0.00002 2.04360 R18 2.52448 -0.00002 0.00005 -0.00012 -0.00006 2.52441 R19 2.04051 0.00000 0.00006 -0.00003 0.00004 2.04055 R20 2.04234 -0.00001 -0.00002 -0.00002 -0.00004 2.04230 A1 2.18580 -0.00001 -0.00006 -0.00006 -0.00011 2.18568 A2 2.02696 -0.00001 0.00006 0.00000 0.00006 2.02703 A3 2.06973 0.00002 -0.00002 0.00008 0.00006 2.06979 A4 2.00622 0.00002 0.00041 0.00005 0.00046 2.00668 A5 1.90217 0.00002 -0.00016 0.00012 -0.00004 1.90213 A6 1.89241 -0.00002 -0.00014 -0.00022 -0.00036 1.89205 A7 1.80293 -0.00001 -0.00011 0.00001 -0.00010 1.80282 A8 1.99828 -0.00001 -0.00043 0.00003 -0.00041 1.99788 A9 1.85177 0.00000 0.00047 0.00004 0.00050 1.85227 A10 2.00907 0.00002 0.00000 -0.00001 -0.00001 2.00906 A11 2.19492 -0.00003 0.00008 -0.00013 -0.00005 2.19487 A12 2.07879 0.00001 -0.00009 0.00015 0.00006 2.07885 A13 2.04376 -0.00003 -0.00007 0.00003 -0.00004 2.04372 A14 1.94894 -0.00005 -0.00041 -0.00028 -0.00069 1.94825 A15 1.68756 0.00000 0.00003 -0.00006 -0.00004 1.68752 A16 1.86041 0.00003 0.00022 0.00018 0.00040 1.86081 A17 1.82054 0.00001 0.00025 -0.00008 0.00017 1.82071 A18 1.97865 0.00000 -0.00001 0.00005 0.00004 1.97869 A19 1.94011 0.00000 0.00030 0.00019 0.00049 1.94059 A20 1.92612 0.00000 0.00002 0.00011 0.00013 1.92625 A21 1.79932 -0.00002 -0.00069 -0.00017 -0.00086 1.79845 A22 1.98329 0.00000 0.00008 -0.00012 -0.00004 1.98326 A23 2.13663 -0.00003 0.00015 -0.00008 0.00008 2.13670 A24 1.95381 0.00000 -0.00006 -0.00003 -0.00009 1.95371 A25 2.19274 0.00003 -0.00010 0.00011 0.00001 2.19274 A26 2.15696 0.00000 -0.00002 0.00000 -0.00002 2.15694 A27 2.15399 0.00000 -0.00002 0.00002 0.00001 2.15400 A28 1.97223 0.00000 0.00004 -0.00003 0.00001 1.97224 A29 1.96576 0.00001 -0.00007 0.00008 0.00001 1.96576 A30 2.13840 -0.00001 0.00005 -0.00005 0.00001 2.13840 A31 2.17897 0.00000 0.00002 -0.00004 -0.00002 2.17895 A32 2.15878 0.00000 -0.00006 0.00002 -0.00004 2.15874 A33 2.15431 0.00000 0.00009 -0.00005 0.00004 2.15435 A34 1.97007 0.00000 -0.00003 0.00003 0.00000 1.97008 D1 -3.10220 0.00000 0.00023 -0.00040 -0.00017 -3.10238 D2 0.00850 0.00000 0.00004 -0.00028 -0.00024 0.00826 D3 -0.00151 0.00001 -0.00025 0.00033 0.00008 -0.00143 D4 3.10919 0.00001 -0.00044 0.00045 0.00001 3.10920 D5 -1.04256 0.00000 0.00039 -0.00032 0.00007 -1.04249 D6 -3.13849 -0.00001 0.00021 -0.00043 -0.00023 -3.13871 D7 0.88519 -0.00001 -0.00016 -0.00048 -0.00063 0.88456 D8 2.06099 0.00001 -0.00006 0.00035 0.00029 2.06129 D9 -0.03494 0.00000 -0.00024 0.00024 0.00000 -0.03493 D10 -2.29444 0.00000 -0.00060 0.00020 -0.00041 -2.29485 D11 3.10913 0.00001 0.00042 -0.00021 0.00021 3.10933 D12 -0.00377 0.00001 0.00059 -0.00032 0.00027 -0.00351 D13 1.09563 0.00000 0.00042 -0.00033 0.00009 1.09572 D14 -2.01727 0.00000 0.00059 -0.00044 0.00015 -2.01712 D15 -0.91272 0.00000 0.00003 -0.00032 -0.00029 -0.91301 D16 2.25757 0.00000 0.00020 -0.00043 -0.00023 2.25734 D17 -0.92489 0.00000 -0.00078 0.00028 -0.00050 -0.92539 D18 -3.06575 -0.00002 -0.00112 0.00016 -0.00096 -3.06671 D19 1.10956 -0.00001 -0.00078 0.00010 -0.00068 1.10888 D20 -2.19078 0.00001 0.00137 0.00101 0.00238 -2.18839 D21 0.94459 0.00000 0.00087 0.00060 0.00148 0.94607 D22 0.07497 0.00001 0.00146 0.00091 0.00237 0.07733 D23 -3.07285 0.00001 0.00096 0.00050 0.00146 -3.07139 D24 2.05140 0.00000 0.00139 0.00096 0.00235 2.05375 D25 -1.09641 -0.00001 0.00089 0.00055 0.00144 -1.09497 D26 1.86642 0.00004 0.00101 -0.00016 0.00085 1.86726 D27 -0.06835 0.00001 0.00087 -0.00026 0.00061 -0.06775 D28 1.00793 -0.00001 -0.00067 0.00022 -0.00045 1.00748 D29 3.13882 0.00000 -0.00052 0.00029 -0.00023 3.13859 D30 -1.02046 -0.00001 -0.00082 0.00011 -0.00071 -1.02118 D31 -0.99943 0.00003 -0.00029 0.00049 0.00020 -0.99924 D32 1.13145 0.00004 -0.00014 0.00056 0.00042 1.13187 D33 -3.02783 0.00003 -0.00044 0.00038 -0.00006 -3.02789 D34 -0.79166 0.00001 0.00111 0.00070 0.00180 -0.78986 D35 2.36117 0.00001 0.00136 0.00111 0.00247 2.36364 D36 1.14968 0.00002 0.00116 0.00060 0.00176 1.15143 D37 -1.98068 0.00001 0.00142 0.00101 0.00243 -1.97825 D38 -3.04871 0.00001 0.00078 0.00056 0.00135 -3.04736 D39 0.10412 0.00001 0.00104 0.00098 0.00202 0.10614 D40 3.13287 -0.00001 -0.00052 -0.00023 -0.00074 3.13212 D41 -0.00957 0.00000 -0.00032 -0.00028 -0.00061 -0.01018 D42 -0.00163 0.00000 0.00005 0.00024 0.00029 -0.00133 D43 3.13912 0.00001 0.00025 0.00019 0.00043 3.13955 D44 -0.10529 -0.00002 -0.00136 -0.00080 -0.00217 -0.10745 D45 3.02476 -0.00001 -0.00163 -0.00123 -0.00286 3.02190 D46 3.02985 -0.00002 -0.00188 -0.00123 -0.00311 3.02674 D47 -0.12329 -0.00002 -0.00214 -0.00166 -0.00380 -0.12710 D48 -0.01867 0.00000 -0.00051 -0.00009 -0.00060 -0.01927 D49 3.13086 0.00000 -0.00033 -0.00054 -0.00088 3.12998 D50 3.13557 0.00000 -0.00022 0.00037 0.00015 3.13572 D51 0.00191 -0.00001 -0.00004 -0.00008 -0.00012 0.00179 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006164 0.001800 NO RMS Displacement 0.001787 0.001200 NO Predicted change in Energy=-2.693459D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.283906 -1.013958 1.700142 2 6 0 -0.447839 -1.360699 -0.567144 3 6 0 -0.149039 -1.914845 0.802866 4 1 0 0.578189 -1.237910 2.718949 5 1 0 -0.267442 -2.973758 0.978537 6 1 0 -0.774073 -2.111007 -1.314318 7 8 0 0.772249 -0.832041 -1.137378 8 16 0 1.639030 0.288722 -0.204328 9 8 0 2.855459 -0.295453 0.343199 10 6 0 0.406931 0.392953 1.213392 11 1 0 0.768872 1.094024 1.986507 12 6 0 -1.394777 -0.169235 -0.410355 13 6 0 -2.559457 -0.092457 -1.053969 14 1 0 -3.246632 0.736342 -0.950601 15 1 0 -2.914851 -0.853631 -1.734995 16 6 0 -0.858115 0.845970 0.531884 17 6 0 -1.407232 2.042432 0.758764 18 1 0 -1.003688 2.764770 1.452574 19 1 0 -2.308011 2.386437 0.270651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.407544 0.000000 3 C 1.343184 1.507742 0.000000 4 H 1.083847 3.444737 2.158350 0.000000 5 H 2.159980 2.241346 1.079896 2.599479 0.000000 6 H 3.377840 1.107998 2.216216 4.342597 2.501640 7 O 2.884977 1.446810 2.405365 3.882479 3.185122 8 S 2.675882 2.684631 3.011202 3.464323 3.959492 9 O 2.995067 3.588210 3.443941 3.423210 4.162869 10 C 1.493807 2.641256 2.409059 2.226150 3.441610 11 H 2.181922 3.745289 3.361080 2.451683 4.317036 12 C 2.825904 1.529988 2.463925 3.850611 3.326448 13 C 4.064358 2.510850 3.546696 5.039027 4.205510 14 H 4.749178 3.518219 4.438302 5.656194 5.134393 15 H 4.696586 2.776174 3.900850 5.673325 4.343613 16 C 2.475555 2.499115 2.863271 3.344963 3.890850 17 C 3.617687 3.776212 4.152715 4.306375 5.148746 18 H 3.999746 4.626848 4.801181 4.486367 5.804952 19 H 4.508233 4.266518 4.842050 5.240249 5.778989 6 7 8 9 10 6 H 0.000000 7 O 2.014491 0.000000 8 S 3.579642 1.696467 0.000000 9 O 4.383731 2.611475 1.456279 0.000000 10 C 3.748853 2.675853 1.881186 2.688202 0.000000 11 H 4.852664 3.669932 2.491074 2.997492 1.104631 12 C 2.230000 2.379890 3.075086 4.318366 2.489731 13 C 2.707383 3.413826 4.300521 5.595945 3.765104 14 H 3.788566 4.318115 4.962558 6.322503 4.260200 15 H 2.518113 3.735280 4.938192 6.158485 4.613154 16 C 3.487009 2.874064 2.662380 3.889612 1.506658 17 C 4.685042 4.075303 3.644552 4.879440 2.493723 18 H 5.610848 4.774815 3.982473 5.048633 2.769940 19 H 5.009201 4.672168 4.495013 5.818868 3.497663 11 12 13 14 15 11 H 0.000000 12 C 3.467297 0.000000 13 C 4.661545 1.332897 0.000000 14 H 4.987867 2.131033 1.081574 0.000000 15 H 5.586838 2.129248 1.081429 1.803709 0.000000 16 C 2.196485 1.485416 2.508015 2.813324 3.501078 17 C 2.672500 2.501693 3.028428 2.830405 4.108398 18 H 2.493680 3.497405 4.106936 3.862715 5.187097 19 H 3.752559 2.798075 2.821836 2.257273 3.858616 16 17 18 19 16 C 0.000000 17 C 1.335862 0.000000 18 H 2.133227 1.079811 0.000000 19 H 2.131544 1.080739 1.800371 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 0.541517 -0.125955 1.716609 2 6 0 -0.401749 -1.457612 -0.053478 3 6 0 0.171556 -1.360312 1.337616 4 1 0 1.002827 0.125032 2.664724 5 1 0 0.277352 -2.259441 1.926301 6 1 0 -0.676417 -2.481521 -0.375699 7 8 0 0.612868 -1.069093 -1.008917 8 16 0 1.368746 0.430229 -0.766674 9 8 0 2.733839 0.271481 -0.284940 10 6 0 0.334524 0.960522 0.712528 11 1 0 0.656554 1.954819 1.070133 12 6 0 -1.526247 -0.428581 -0.185627 13 6 0 -2.758532 -0.761834 -0.569074 14 1 0 -3.569212 -0.051746 -0.660593 15 1 0 -3.050929 -1.771857 -0.821749 16 6 0 -1.070833 0.939899 0.169788 17 6 0 -1.799790 2.049472 0.021481 18 1 0 -1.451577 3.035355 0.291245 19 1 0 -2.804860 2.052994 -0.375784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649405 0.9800168 0.8639414 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 351.2255912049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000902 0.000035 0.000229 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340879365245E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002071 -0.000014349 0.000029358 2 6 0.000033485 0.000027499 -0.000049745 3 6 -0.000014740 0.000012957 -0.000004023 4 1 -0.000003153 -0.000002225 -0.000014240 5 1 0.000008274 -0.000013141 0.000020966 6 1 0.000005387 -0.000006124 0.000004997 7 8 -0.000069109 -0.000091321 -0.000059039 8 16 0.000036656 0.000089269 0.000117555 9 8 -0.000011226 -0.000018234 -0.000027636 10 6 0.000043292 0.000008142 -0.000033925 11 1 -0.000015676 -0.000000722 0.000002007 12 6 -0.000000660 0.000045547 0.000031792 13 6 0.000000649 -0.000030723 -0.000001128 14 1 -0.000001797 0.000000406 -0.000003532 15 1 -0.000002065 0.000003607 0.000001109 16 6 -0.000007592 -0.000041594 -0.000019812 17 6 0.000014362 0.000033638 0.000005611 18 1 -0.000007352 -0.000001319 0.000000003 19 1 -0.000006665 -0.000001313 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117555 RMS 0.000032126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096342 RMS 0.000014391 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= -4.29D-07 DEPred=-2.69D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 9.72D-03 DXMaxT set to 9.11D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00241 0.00919 0.01250 0.01508 0.01706 Eigenvalues --- 0.01984 0.02341 0.02914 0.02935 0.03062 Eigenvalues --- 0.03725 0.03923 0.05149 0.05499 0.06726 Eigenvalues --- 0.07798 0.08259 0.09936 0.10827 0.11707 Eigenvalues --- 0.12955 0.15593 0.15980 0.16000 0.16009 Eigenvalues --- 0.16014 0.16044 0.18254 0.20834 0.21156 Eigenvalues --- 0.24893 0.25068 0.28881 0.29452 0.30496 Eigenvalues --- 0.31623 0.32955 0.33345 0.34155 0.35738 Eigenvalues --- 0.35777 0.35861 0.35915 0.35985 0.36168 Eigenvalues --- 0.40999 0.49112 0.53302 0.59756 0.65934 Eigenvalues --- 0.92599 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.54854206D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.59651 -0.52976 -0.31387 0.28981 -0.04269 Iteration 1 RMS(Cart)= 0.00083960 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53825 0.00000 0.00006 -0.00006 0.00000 2.53825 R2 2.04817 -0.00001 -0.00002 -0.00002 -0.00004 2.04813 R3 2.82289 0.00001 -0.00002 0.00000 -0.00002 2.82286 R4 2.84922 0.00002 -0.00003 0.00007 0.00004 2.84926 R5 2.09381 0.00000 0.00000 0.00000 0.00001 2.09382 R6 2.73408 -0.00003 -0.00012 -0.00009 -0.00021 2.73386 R7 2.89126 0.00001 0.00011 -0.00002 0.00009 2.89135 R8 2.04071 0.00002 0.00010 -0.00004 0.00007 2.04077 R9 3.20586 0.00010 0.00047 0.00015 0.00062 3.20648 R10 2.75197 -0.00001 -0.00010 0.00003 -0.00007 2.75190 R11 3.55493 -0.00003 -0.00009 -0.00012 -0.00021 3.55471 R12 2.08745 0.00000 0.00002 -0.00003 -0.00001 2.08744 R13 2.84717 0.00001 0.00012 -0.00004 0.00008 2.84725 R14 2.51881 0.00000 -0.00003 0.00002 -0.00001 2.51880 R15 2.80703 -0.00001 -0.00014 0.00006 -0.00008 2.80695 R16 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R17 2.04360 0.00000 0.00001 -0.00002 0.00000 2.04360 R18 2.52441 0.00003 -0.00002 0.00007 0.00005 2.52446 R19 2.04055 0.00000 0.00001 -0.00001 0.00000 2.04055 R20 2.04230 0.00001 -0.00002 0.00003 0.00001 2.04231 A1 2.18568 -0.00001 -0.00007 0.00000 -0.00007 2.18562 A2 2.02703 0.00000 -0.00005 0.00003 -0.00002 2.02701 A3 2.06979 0.00000 0.00012 -0.00004 0.00008 2.06986 A4 2.00668 0.00000 0.00019 -0.00015 0.00004 2.00672 A5 1.90213 0.00001 0.00007 0.00003 0.00010 1.90223 A6 1.89205 -0.00002 -0.00017 -0.00007 -0.00024 1.89181 A7 1.80282 -0.00001 0.00000 -0.00001 0.00000 1.80282 A8 1.99788 0.00001 -0.00021 0.00014 -0.00007 1.99781 A9 1.85227 0.00001 0.00015 0.00007 0.00022 1.85249 A10 2.00906 0.00001 0.00007 -0.00003 0.00005 2.00911 A11 2.19487 -0.00002 -0.00024 0.00003 -0.00021 2.19466 A12 2.07885 0.00002 0.00016 0.00001 0.00017 2.07902 A13 2.04372 -0.00002 -0.00011 -0.00005 -0.00017 2.04356 A14 1.94825 -0.00002 -0.00057 -0.00011 -0.00069 1.94756 A15 1.68752 0.00000 0.00000 0.00001 0.00001 1.68753 A16 1.86081 0.00003 0.00025 0.00016 0.00041 1.86122 A17 1.82071 0.00001 0.00002 0.00004 0.00006 1.82077 A18 1.97869 0.00000 0.00005 -0.00007 -0.00001 1.97868 A19 1.94059 -0.00001 0.00018 -0.00003 0.00015 1.94074 A20 1.92625 0.00000 0.00012 0.00008 0.00020 1.92645 A21 1.79845 0.00000 -0.00028 0.00003 -0.00025 1.79821 A22 1.98326 0.00000 -0.00011 -0.00003 -0.00014 1.98311 A23 2.13670 -0.00003 -0.00011 -0.00002 -0.00014 2.13657 A24 1.95371 0.00001 -0.00005 0.00000 -0.00005 1.95366 A25 2.19274 0.00003 0.00016 0.00001 0.00018 2.19292 A26 2.15694 0.00000 0.00001 0.00001 0.00001 2.15696 A27 2.15400 0.00000 0.00002 0.00000 0.00002 2.15402 A28 1.97224 0.00000 -0.00003 -0.00001 -0.00004 1.97221 A29 1.96576 0.00000 0.00006 -0.00004 0.00002 1.96578 A30 2.13840 -0.00001 -0.00004 -0.00001 -0.00005 2.13836 A31 2.17895 0.00001 -0.00002 0.00005 0.00003 2.17898 A32 2.15874 0.00001 0.00002 0.00003 0.00005 2.15879 A33 2.15435 -0.00001 -0.00001 -0.00002 -0.00003 2.15432 A34 1.97008 0.00000 -0.00001 -0.00001 -0.00002 1.97006 D1 -3.10238 0.00000 -0.00002 -0.00007 -0.00009 -3.10247 D2 0.00826 0.00000 -0.00028 0.00020 -0.00008 0.00818 D3 -0.00143 0.00000 -0.00001 -0.00022 -0.00023 -0.00166 D4 3.10920 0.00000 -0.00028 0.00006 -0.00022 3.10898 D5 -1.04249 0.00000 -0.00002 0.00014 0.00012 -1.04237 D6 -3.13871 0.00000 -0.00021 0.00006 -0.00015 -3.13886 D7 0.88456 0.00000 -0.00026 0.00018 -0.00007 0.88449 D8 2.06129 0.00000 -0.00002 0.00001 -0.00002 2.06127 D9 -0.03493 -0.00001 -0.00021 -0.00008 -0.00029 -0.03522 D10 -2.29485 0.00000 -0.00025 0.00005 -0.00021 -2.29505 D11 3.10933 0.00000 0.00019 0.00007 0.00026 3.10959 D12 -0.00351 0.00000 0.00045 -0.00019 0.00025 -0.00325 D13 1.09572 0.00000 0.00003 0.00014 0.00017 1.09589 D14 -2.01712 0.00000 0.00028 -0.00012 0.00016 -2.01696 D15 -0.91301 0.00000 -0.00009 0.00008 -0.00001 -0.91302 D16 2.25734 0.00000 0.00016 -0.00018 -0.00002 2.25732 D17 -0.92539 0.00001 0.00011 0.00010 0.00021 -0.92518 D18 -3.06671 0.00001 -0.00014 0.00026 0.00011 -3.06660 D19 1.10888 0.00000 0.00002 0.00007 0.00009 1.10898 D20 -2.18839 0.00001 0.00071 0.00040 0.00111 -2.18728 D21 0.94607 0.00000 0.00059 0.00019 0.00078 0.94685 D22 0.07733 0.00000 0.00065 0.00025 0.00090 0.07823 D23 -3.07139 0.00000 0.00053 0.00005 0.00057 -3.07081 D24 2.05375 0.00000 0.00064 0.00036 0.00100 2.05474 D25 -1.09497 0.00000 0.00052 0.00015 0.00067 -1.09430 D26 1.86726 0.00002 0.00002 0.00001 0.00003 1.86729 D27 -0.06775 0.00000 -0.00010 -0.00014 -0.00024 -0.06798 D28 1.00748 0.00000 0.00007 0.00005 0.00012 1.00760 D29 3.13859 0.00000 0.00021 0.00003 0.00025 3.13884 D30 -1.02118 0.00000 -0.00002 0.00006 0.00004 -1.02114 D31 -0.99924 0.00002 0.00062 0.00013 0.00075 -0.99848 D32 1.13187 0.00002 0.00076 0.00011 0.00088 1.13275 D33 -3.02789 0.00002 0.00053 0.00013 0.00067 -3.02723 D34 -0.78986 0.00000 0.00073 0.00010 0.00083 -0.78903 D35 2.36364 0.00000 0.00099 0.00003 0.00102 2.36467 D36 1.15143 0.00001 0.00069 0.00015 0.00084 1.15227 D37 -1.97825 0.00000 0.00095 0.00008 0.00103 -1.97722 D38 -3.04736 0.00001 0.00060 0.00025 0.00085 -3.04652 D39 0.10614 0.00001 0.00086 0.00018 0.00103 0.10718 D40 3.13212 0.00000 0.00006 -0.00024 -0.00018 3.13195 D41 -0.01018 0.00000 -0.00010 -0.00012 -0.00022 -0.01040 D42 -0.00133 0.00000 0.00020 -0.00001 0.00019 -0.00114 D43 3.13955 0.00000 0.00004 0.00011 0.00015 3.13970 D44 -0.10745 -0.00001 -0.00091 -0.00025 -0.00116 -0.10861 D45 3.02190 0.00000 -0.00118 -0.00018 -0.00136 3.02054 D46 3.02674 -0.00001 -0.00104 -0.00047 -0.00150 3.02523 D47 -0.12710 -0.00001 -0.00130 -0.00039 -0.00170 -0.12879 D48 -0.01927 0.00000 -0.00037 -0.00001 -0.00038 -0.01965 D49 3.12998 0.00001 -0.00027 0.00017 -0.00010 3.12989 D50 3.13572 -0.00001 -0.00008 -0.00009 -0.00017 3.13555 D51 0.00179 0.00000 0.00002 0.00010 0.00012 0.00190 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002413 0.001800 NO RMS Displacement 0.000840 0.001200 YES Predicted change in Energy=-9.518466D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.283572 -1.014217 1.700091 2 6 0 -0.447487 -1.360303 -0.567575 3 6 0 -0.148911 -1.914857 0.802343 4 1 0 0.577530 -1.238551 2.718884 5 1 0 -0.267051 -2.973871 0.977792 6 1 0 -0.773584 -2.110365 -1.315060 7 8 0 0.772498 -0.831348 -1.137469 8 16 0 1.639153 0.289222 -0.203473 9 8 0 2.855336 -0.295948 0.343438 10 6 0 0.406682 0.392839 1.213819 11 1 0 0.768084 1.093724 1.987350 12 6 0 -1.394809 -0.169154 -0.410259 13 6 0 -2.559957 -0.093092 -1.053098 14 1 0 -3.247558 0.735305 -0.949324 15 1 0 -2.915362 -0.854479 -1.733878 16 6 0 -0.858018 0.846127 0.531758 17 6 0 -1.406574 2.043007 0.757939 18 1 0 -1.003039 2.765374 1.451723 19 1 0 -2.307025 2.387244 0.269375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.407599 0.000000 3 C 1.343185 1.507764 0.000000 4 H 1.083825 3.444750 2.158295 0.000000 5 H 2.159895 2.241499 1.079931 2.599241 0.000000 6 H 3.377907 1.108001 2.216266 4.342612 2.501877 7 O 2.885176 1.446699 2.405381 3.882691 3.185184 8 S 2.675838 2.684692 3.011113 3.464290 3.959391 9 O 2.995060 3.587678 3.443393 3.423397 4.162088 10 C 1.493795 2.641303 2.409037 2.226173 3.441564 11 H 2.181900 3.745332 3.361054 2.451727 4.316949 12 C 2.825716 1.530035 2.463766 3.850360 3.326404 13 C 4.063764 2.510793 3.546072 5.038229 4.204856 14 H 4.748591 3.518196 4.437714 5.655366 5.133731 15 H 4.695832 2.776063 3.900008 5.672292 4.342640 16 C 2.475704 2.499081 2.863403 3.345176 3.891089 17 C 3.618130 3.776157 4.153117 4.307041 5.149361 18 H 4.000296 4.626815 4.801644 4.487239 5.805620 19 H 4.508668 4.266437 4.842477 5.240911 5.779698 6 7 8 9 10 6 H 0.000000 7 O 2.014397 0.000000 8 S 3.579797 1.696796 0.000000 9 O 4.383125 2.611121 1.456241 0.000000 10 C 3.748905 2.676007 1.881073 2.688475 0.000000 11 H 4.852715 3.670207 2.491122 2.998376 1.104627 12 C 2.229997 2.380033 3.075353 4.318318 2.489746 13 C 2.707238 3.414293 4.301226 5.596146 3.765101 14 H 3.788423 4.318640 4.963389 6.322977 4.260275 15 H 2.517909 3.735847 4.939008 6.158583 4.613101 16 C 3.486934 2.873817 2.662061 3.889575 1.506699 17 C 4.684923 4.074659 3.643697 4.879180 2.493748 18 H 5.610755 4.774186 3.981479 5.048469 2.769988 19 H 5.009028 4.671404 4.494174 5.818503 3.497690 11 12 13 14 15 11 H 0.000000 12 C 3.467203 0.000000 13 C 4.661406 1.332890 0.000000 14 H 4.987775 2.131036 1.081576 0.000000 15 H 5.586663 2.129253 1.081427 1.803689 0.000000 16 C 2.196420 1.485374 2.508086 2.813501 3.501119 17 C 2.672401 2.501696 3.028707 2.830911 4.108652 18 H 2.493629 3.497415 4.107182 3.863169 5.187328 19 H 3.752456 2.798073 2.822229 2.258037 3.858998 16 17 18 19 16 C 0.000000 17 C 1.335887 0.000000 18 H 2.133278 1.079810 0.000000 19 H 2.131551 1.080743 1.800363 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 0.541263 -0.127392 1.716572 2 6 0 -0.401793 -1.457457 -0.054898 3 6 0 0.171437 -1.361408 1.336336 4 1 0 1.002407 0.122637 2.664996 5 1 0 0.277371 -2.261015 1.924331 6 1 0 -0.676584 -2.481044 -0.378047 7 8 0 0.612728 -1.068194 -1.009968 8 16 0 1.368881 0.431086 -0.766018 9 8 0 2.733838 0.270695 -0.284558 10 6 0 0.334506 0.959982 0.713432 11 1 0 0.656268 1.953980 1.072096 12 6 0 -1.526387 -0.428300 -0.185782 13 6 0 -2.758960 -0.761549 -0.568281 14 1 0 -3.569824 -0.051538 -0.658786 15 1 0 -3.051461 -1.771488 -0.821168 16 6 0 -1.070665 0.939917 0.170077 17 6 0 -1.799086 2.049835 0.021486 18 1 0 -1.450727 3.035539 0.291719 19 1 0 -2.803956 2.053783 -0.376290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650276 0.9800841 0.8639039 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 351.2262344683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000312 0.000010 0.000064 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880816244E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001658 -0.000021452 0.000008105 2 6 0.000010884 0.000022973 -0.000031904 3 6 -0.000009264 -0.000009396 0.000013183 4 1 -0.000000880 0.000003185 -0.000003078 5 1 0.000000326 0.000000599 0.000001460 6 1 0.000005222 -0.000011806 0.000007613 7 8 -0.000026601 -0.000020647 -0.000013247 8 16 -0.000007208 0.000030490 0.000032402 9 8 0.000015554 -0.000012740 0.000003383 10 6 0.000023962 0.000021856 -0.000035241 11 1 -0.000004150 -0.000001070 0.000002577 12 6 0.000010708 0.000012088 0.000012691 13 6 -0.000005103 -0.000006687 -0.000001407 14 1 -0.000000459 0.000000036 -0.000001007 15 1 -0.000000053 0.000002474 0.000001234 16 6 -0.000016079 -0.000002451 0.000002154 17 6 0.000008154 -0.000004785 0.000012865 18 1 -0.000000844 -0.000001805 -0.000007493 19 1 -0.000002512 -0.000000859 -0.000004290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035241 RMS 0.000013230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029357 RMS 0.000005742 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 DE= -1.45D-07 DEPred=-9.52D-08 R= 1.52D+00 Trust test= 1.52D+00 RLast= 4.73D-03 DXMaxT set to 9.11D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00234 0.00884 0.01251 0.01509 0.01718 Eigenvalues --- 0.01979 0.02369 0.02917 0.02945 0.03095 Eigenvalues --- 0.03361 0.03852 0.05142 0.05502 0.06631 Eigenvalues --- 0.08100 0.08516 0.09599 0.10702 0.11649 Eigenvalues --- 0.12893 0.14963 0.15990 0.16000 0.16012 Eigenvalues --- 0.16018 0.16039 0.18420 0.20117 0.21330 Eigenvalues --- 0.23968 0.25048 0.27287 0.29476 0.30566 Eigenvalues --- 0.31579 0.32776 0.33307 0.33913 0.35635 Eigenvalues --- 0.35761 0.35884 0.35894 0.35950 0.36066 Eigenvalues --- 0.40926 0.49174 0.53335 0.60070 0.65949 Eigenvalues --- 0.93916 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.62203129D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.35481 -0.38364 -0.09508 0.17197 -0.04806 Iteration 1 RMS(Cart)= 0.00018262 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53825 0.00000 0.00000 0.00000 0.00000 2.53825 R2 2.04813 0.00000 -0.00002 0.00000 -0.00002 2.04812 R3 2.82286 0.00002 0.00001 0.00005 0.00006 2.82293 R4 2.84926 0.00001 0.00003 0.00003 0.00007 2.84933 R5 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 R6 2.73386 -0.00001 -0.00005 -0.00002 -0.00008 2.73379 R7 2.89135 0.00000 0.00002 -0.00002 0.00000 2.89134 R8 2.04077 0.00000 0.00002 -0.00002 0.00000 2.04078 R9 3.20648 0.00003 0.00018 0.00004 0.00021 3.20669 R10 2.75190 0.00002 0.00000 0.00002 0.00001 2.75191 R11 3.55471 -0.00002 -0.00009 -0.00007 -0.00017 3.55455 R12 2.08744 0.00000 -0.00001 0.00001 0.00000 2.08745 R13 2.84725 0.00000 0.00001 0.00003 0.00004 2.84729 R14 2.51880 0.00001 0.00000 0.00000 0.00000 2.51880 R15 2.80695 -0.00001 -0.00002 -0.00003 -0.00005 2.80690 R16 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R17 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 R18 2.52446 -0.00001 0.00001 -0.00003 -0.00001 2.52445 R19 2.04055 -0.00001 -0.00001 -0.00001 -0.00002 2.04052 R20 2.04231 0.00000 0.00001 0.00001 0.00001 2.04232 A1 2.18562 0.00000 -0.00001 0.00003 0.00002 2.18563 A2 2.02701 0.00000 -0.00001 0.00000 -0.00001 2.02700 A3 2.06986 0.00000 0.00002 -0.00002 0.00000 2.06986 A4 2.00672 -0.00001 -0.00005 -0.00008 -0.00013 2.00659 A5 1.90223 0.00000 0.00005 0.00003 0.00008 1.90231 A6 1.89181 -0.00001 -0.00004 -0.00007 -0.00011 1.89170 A7 1.80282 0.00000 0.00002 0.00001 0.00003 1.80285 A8 1.99781 0.00001 0.00004 0.00006 0.00010 1.99791 A9 1.85249 0.00000 0.00000 0.00006 0.00006 1.85254 A10 2.00911 0.00000 0.00002 -0.00002 -0.00001 2.00910 A11 2.19466 0.00000 -0.00007 0.00004 -0.00003 2.19463 A12 2.07902 0.00000 0.00006 -0.00002 0.00004 2.07905 A13 2.04356 0.00000 -0.00005 0.00002 -0.00003 2.04353 A14 1.94756 0.00000 -0.00017 -0.00003 -0.00020 1.94736 A15 1.68753 0.00000 0.00000 -0.00003 -0.00003 1.68750 A16 1.86122 0.00001 0.00010 -0.00001 0.00009 1.86131 A17 1.82077 0.00000 -0.00001 0.00001 0.00000 1.82078 A18 1.97868 0.00000 -0.00001 -0.00003 -0.00004 1.97864 A19 1.94074 -0.00001 -0.00001 -0.00004 -0.00004 1.94070 A20 1.92645 0.00000 0.00006 0.00000 0.00006 1.92651 A21 1.79821 0.00001 0.00003 0.00006 0.00008 1.79829 A22 1.98311 0.00000 -0.00006 0.00001 -0.00005 1.98306 A23 2.13657 -0.00001 -0.00006 0.00002 -0.00004 2.13653 A24 1.95366 0.00000 0.00000 0.00000 -0.00001 1.95366 A25 2.19292 0.00000 0.00007 -0.00002 0.00005 2.19297 A26 2.15696 0.00000 0.00001 0.00000 0.00000 2.15696 A27 2.15402 0.00000 0.00001 0.00000 0.00001 2.15403 A28 1.97221 0.00000 -0.00002 0.00000 -0.00001 1.97219 A29 1.96578 0.00000 0.00001 0.00000 0.00001 1.96580 A30 2.13836 0.00000 -0.00003 0.00002 -0.00001 2.13835 A31 2.17898 0.00000 0.00001 -0.00002 -0.00001 2.17897 A32 2.15879 0.00000 0.00002 0.00001 0.00004 2.15882 A33 2.15432 0.00000 -0.00002 -0.00002 -0.00004 2.15427 A34 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 D1 -3.10247 0.00000 -0.00009 0.00009 0.00000 -3.10247 D2 0.00818 0.00000 0.00000 -0.00006 -0.00006 0.00812 D3 -0.00166 0.00000 -0.00005 0.00008 0.00003 -0.00164 D4 3.10898 0.00000 0.00004 -0.00006 -0.00003 3.10896 D5 -1.04237 0.00000 0.00000 -0.00008 -0.00008 -1.04245 D6 -3.13886 0.00000 -0.00006 -0.00007 -0.00013 -3.13900 D7 0.88449 0.00000 0.00003 -0.00002 0.00000 0.88449 D8 2.06127 0.00000 0.00003 -0.00008 -0.00005 2.06122 D9 -0.03522 0.00000 -0.00003 -0.00007 -0.00011 -0.03533 D10 -2.29505 0.00000 0.00006 -0.00003 0.00003 -2.29503 D11 3.10959 0.00000 0.00004 -0.00009 -0.00006 3.10954 D12 -0.00325 0.00000 -0.00004 0.00004 0.00000 -0.00325 D13 1.09589 0.00000 0.00001 -0.00009 -0.00007 1.09581 D14 -2.01696 0.00000 -0.00007 0.00005 -0.00002 -2.01698 D15 -0.91302 0.00000 0.00001 -0.00013 -0.00012 -0.91314 D16 2.25732 0.00000 -0.00007 0.00000 -0.00007 2.25725 D17 -0.92518 0.00000 0.00015 0.00001 0.00017 -0.92502 D18 -3.06660 0.00001 0.00017 0.00008 0.00026 -3.06635 D19 1.10898 0.00000 0.00012 -0.00002 0.00011 1.10909 D20 -2.18728 0.00001 0.00013 0.00016 0.00029 -2.18700 D21 0.94685 0.00001 0.00008 0.00012 0.00021 0.94706 D22 0.07823 0.00000 0.00006 0.00004 0.00010 0.07833 D23 -3.07081 0.00000 0.00001 0.00001 0.00002 -3.07080 D24 2.05474 0.00000 0.00009 0.00013 0.00022 2.05496 D25 -1.09430 0.00000 0.00005 0.00009 0.00014 -1.09416 D26 1.86729 0.00000 -0.00010 -0.00005 -0.00015 1.86714 D27 -0.06798 0.00000 -0.00017 -0.00001 -0.00018 -0.06817 D28 1.00760 0.00000 0.00011 0.00002 0.00013 1.00773 D29 3.13884 0.00000 0.00013 -0.00001 0.00012 3.13896 D30 -1.02114 0.00000 0.00011 0.00003 0.00014 -1.02100 D31 -0.99848 0.00000 0.00026 0.00007 0.00033 -0.99815 D32 1.13275 0.00000 0.00028 0.00004 0.00032 1.13307 D33 -3.02723 0.00001 0.00026 0.00008 0.00034 -3.02689 D34 -0.78903 0.00000 0.00006 0.00001 0.00007 -0.78896 D35 2.36467 0.00000 0.00010 0.00004 0.00014 2.36480 D36 1.15227 0.00000 0.00007 0.00003 0.00010 1.15237 D37 -1.97722 0.00000 0.00010 0.00006 0.00017 -1.97705 D38 -3.04652 0.00000 0.00013 0.00007 0.00020 -3.04632 D39 0.10718 0.00000 0.00016 0.00011 0.00027 0.10744 D40 3.13195 0.00000 -0.00006 0.00005 -0.00001 3.13193 D41 -0.01040 0.00000 0.00003 -0.00009 -0.00007 -0.01046 D42 -0.00114 0.00000 0.00000 0.00008 0.00008 -0.00106 D43 3.13970 0.00000 0.00008 -0.00006 0.00003 3.13973 D44 -0.10861 0.00000 -0.00012 -0.00006 -0.00018 -0.10879 D45 3.02054 0.00000 -0.00016 -0.00009 -0.00025 3.02029 D46 3.02523 0.00000 -0.00017 -0.00009 -0.00026 3.02497 D47 -0.12879 0.00000 -0.00021 -0.00013 -0.00033 -0.12912 D48 -0.01965 0.00000 -0.00001 0.00008 0.00007 -0.01958 D49 3.12989 0.00000 -0.00002 -0.00006 -0.00008 3.12980 D50 3.13555 0.00000 0.00003 0.00012 0.00015 3.13570 D51 0.00190 0.00000 0.00002 -0.00003 -0.00001 0.00190 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000620 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-1.409076D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3432 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0838 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4938 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5078 -DE/DX = 0.0 ! ! R5 R(2,6) 1.108 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4467 -DE/DX = 0.0 ! ! R7 R(2,12) 1.53 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0799 -DE/DX = 0.0 ! ! R9 R(7,8) 1.6968 -DE/DX = 0.0 ! ! R10 R(8,9) 1.4562 -DE/DX = 0.0 ! ! R11 R(8,10) 1.8811 -DE/DX = 0.0 ! ! R12 R(10,11) 1.1046 -DE/DX = 0.0 ! ! R13 R(10,16) 1.5067 -DE/DX = 0.0 ! ! R14 R(12,13) 1.3329 -DE/DX = 0.0 ! ! R15 R(12,16) 1.4854 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0816 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0814 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3359 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0798 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0807 -DE/DX = 0.0 ! ! A1 A(3,1,4) 125.2265 -DE/DX = 0.0 ! ! A2 A(3,1,10) 116.1391 -DE/DX = 0.0 ! ! A3 A(4,1,10) 118.5945 -DE/DX = 0.0 ! ! A4 A(3,2,6) 114.9766 -DE/DX = 0.0 ! ! A5 A(3,2,7) 108.9897 -DE/DX = 0.0 ! ! A6 A(3,2,12) 108.3925 -DE/DX = 0.0 ! ! A7 A(6,2,7) 103.2941 -DE/DX = 0.0 ! ! A8 A(6,2,12) 114.4661 -DE/DX = 0.0 ! ! A9 A(7,2,12) 106.1397 -DE/DX = 0.0 ! ! A10 A(1,3,2) 115.1133 -DE/DX = 0.0 ! ! A11 A(1,3,5) 125.7448 -DE/DX = 0.0 ! ! A12 A(2,3,5) 119.1188 -DE/DX = 0.0 ! ! A13 A(2,7,8) 117.0871 -DE/DX = 0.0 ! ! A14 A(7,8,9) 111.5871 -DE/DX = 0.0 ! ! A15 A(7,8,10) 96.6881 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.6399 -DE/DX = 0.0 ! ! A17 A(1,10,8) 104.3225 -DE/DX = 0.0 ! ! A18 A(1,10,11) 113.3698 -DE/DX = 0.0 ! ! A19 A(1,10,16) 111.1963 -DE/DX = 0.0 ! ! A20 A(8,10,11) 110.3774 -DE/DX = 0.0 ! ! A21 A(8,10,16) 103.0298 -DE/DX = 0.0 ! ! A22 A(11,10,16) 113.6241 -DE/DX = 0.0 ! ! A23 A(2,12,13) 122.4164 -DE/DX = 0.0 ! ! A24 A(2,12,16) 111.9367 -DE/DX = 0.0 ! ! A25 A(13,12,16) 125.6453 -DE/DX = 0.0 ! ! A26 A(12,13,14) 123.5845 -DE/DX = 0.0 ! ! A27 A(12,13,15) 123.4164 -DE/DX = 0.0 ! ! A28 A(14,13,15) 112.9991 -DE/DX = 0.0 ! ! A29 A(10,16,12) 112.6311 -DE/DX = 0.0 ! ! A30 A(10,16,17) 122.5187 -DE/DX = 0.0 ! ! A31 A(12,16,17) 124.8462 -DE/DX = 0.0 ! ! A32 A(16,17,18) 123.6895 -DE/DX = 0.0 ! ! A33 A(16,17,19) 123.4332 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.876 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -177.7583 -DE/DX = 0.0 ! ! D2 D(4,1,3,5) 0.4687 -DE/DX = 0.0 ! ! D3 D(10,1,3,2) -0.0954 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) 178.1316 -DE/DX = 0.0 ! ! D5 D(3,1,10,8) -59.7236 -DE/DX = 0.0 ! ! D6 D(3,1,10,11) -179.8436 -DE/DX = 0.0 ! ! D7 D(3,1,10,16) 50.6773 -DE/DX = 0.0 ! ! D8 D(4,1,10,8) 118.1022 -DE/DX = 0.0 ! ! D9 D(4,1,10,11) -2.0179 -DE/DX = 0.0 ! ! D10 D(4,1,10,16) -131.497 -DE/DX = 0.0 ! ! D11 D(6,2,3,1) 178.1666 -DE/DX = 0.0 ! ! D12 D(6,2,3,5) -0.1863 -DE/DX = 0.0 ! ! D13 D(7,2,3,1) 62.7897 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) -115.5631 -DE/DX = 0.0 ! ! D15 D(12,2,3,1) -52.3123 -DE/DX = 0.0 ! ! D16 D(12,2,3,5) 129.3349 -DE/DX = 0.0 ! ! D17 D(3,2,7,8) -53.009 -DE/DX = 0.0 ! ! D18 D(6,2,7,8) -175.7033 -DE/DX = 0.0 ! ! D19 D(12,2,7,8) 63.5398 -DE/DX = 0.0 ! ! D20 D(3,2,12,13) -125.3222 -DE/DX = 0.0 ! ! D21 D(3,2,12,16) 54.2507 -DE/DX = 0.0 ! ! D22 D(6,2,12,13) 4.4825 -DE/DX = 0.0 ! ! D23 D(6,2,12,16) -175.9446 -DE/DX = 0.0 ! ! D24 D(7,2,12,13) 117.7281 -DE/DX = 0.0 ! ! D25 D(7,2,12,16) -62.699 -DE/DX = 0.0 ! ! D26 D(2,7,8,9) 106.9879 -DE/DX = 0.0 ! ! D27 D(2,7,8,10) -3.8951 -DE/DX = 0.0 ! ! D28 D(7,8,10,1) 57.7314 -DE/DX = 0.0 ! ! D29 D(7,8,10,11) 179.842 -DE/DX = 0.0 ! ! D30 D(7,8,10,16) -58.5071 -DE/DX = 0.0 ! ! D31 D(9,8,10,1) -57.2089 -DE/DX = 0.0 ! ! D32 D(9,8,10,11) 64.9017 -DE/DX = 0.0 ! ! D33 D(9,8,10,16) -173.4474 -DE/DX = 0.0 ! ! D34 D(1,10,16,12) -45.208 -DE/DX = 0.0 ! ! D35 D(1,10,16,17) 135.4854 -DE/DX = 0.0 ! ! D36 D(8,10,16,12) 66.0203 -DE/DX = 0.0 ! ! D37 D(8,10,16,17) -113.2863 -DE/DX = 0.0 ! ! D38 D(11,10,16,12) -174.5526 -DE/DX = 0.0 ! ! D39 D(11,10,16,17) 6.1408 -DE/DX = 0.0 ! ! D40 D(2,12,13,14) 179.4472 -DE/DX = 0.0 ! ! D41 D(2,12,13,15) -0.5958 -DE/DX = 0.0 ! ! D42 D(16,12,13,14) -0.0652 -DE/DX = 0.0 ! ! D43 D(16,12,13,15) 179.8917 -DE/DX = 0.0 ! ! D44 D(2,12,16,10) -6.2232 -DE/DX = 0.0 ! ! D45 D(2,12,16,17) 173.0644 -DE/DX = 0.0 ! ! D46 D(13,12,16,10) 173.3332 -DE/DX = 0.0 ! ! D47 D(13,12,16,17) -7.3793 -DE/DX = 0.0 ! ! D48 D(10,16,17,18) -1.1259 -DE/DX = 0.0 ! ! D49 D(10,16,17,19) 179.3292 -DE/DX = 0.0 ! ! D50 D(12,16,17,18) 179.654 -DE/DX = 0.0 ! ! D51 D(12,16,17,19) 0.1091 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.283572 -1.014217 1.700091 2 6 0 -0.447487 -1.360303 -0.567575 3 6 0 -0.148911 -1.914857 0.802343 4 1 0 0.577530 -1.238551 2.718884 5 1 0 -0.267051 -2.973871 0.977792 6 1 0 -0.773584 -2.110365 -1.315060 7 8 0 0.772498 -0.831348 -1.137469 8 16 0 1.639153 0.289222 -0.203473 9 8 0 2.855336 -0.295948 0.343438 10 6 0 0.406682 0.392839 1.213819 11 1 0 0.768084 1.093724 1.987350 12 6 0 -1.394809 -0.169154 -0.410259 13 6 0 -2.559957 -0.093092 -1.053098 14 1 0 -3.247558 0.735305 -0.949324 15 1 0 -2.915362 -0.854479 -1.733878 16 6 0 -0.858018 0.846127 0.531758 17 6 0 -1.406574 2.043007 0.757939 18 1 0 -1.003039 2.765374 1.451723 19 1 0 -2.307025 2.387244 0.269375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.407599 0.000000 3 C 1.343185 1.507764 0.000000 4 H 1.083825 3.444750 2.158295 0.000000 5 H 2.159895 2.241499 1.079931 2.599241 0.000000 6 H 3.377907 1.108001 2.216266 4.342612 2.501877 7 O 2.885176 1.446699 2.405381 3.882691 3.185184 8 S 2.675838 2.684692 3.011113 3.464290 3.959391 9 O 2.995060 3.587678 3.443393 3.423397 4.162088 10 C 1.493795 2.641303 2.409037 2.226173 3.441564 11 H 2.181900 3.745332 3.361054 2.451727 4.316949 12 C 2.825716 1.530035 2.463766 3.850360 3.326404 13 C 4.063764 2.510793 3.546072 5.038229 4.204856 14 H 4.748591 3.518196 4.437714 5.655366 5.133731 15 H 4.695832 2.776063 3.900008 5.672292 4.342640 16 C 2.475704 2.499081 2.863403 3.345176 3.891089 17 C 3.618130 3.776157 4.153117 4.307041 5.149361 18 H 4.000296 4.626815 4.801644 4.487239 5.805620 19 H 4.508668 4.266437 4.842477 5.240911 5.779698 6 7 8 9 10 6 H 0.000000 7 O 2.014397 0.000000 8 S 3.579797 1.696796 0.000000 9 O 4.383125 2.611121 1.456241 0.000000 10 C 3.748905 2.676007 1.881073 2.688475 0.000000 11 H 4.852715 3.670207 2.491122 2.998376 1.104627 12 C 2.229997 2.380033 3.075353 4.318318 2.489746 13 C 2.707238 3.414293 4.301226 5.596146 3.765101 14 H 3.788423 4.318640 4.963389 6.322977 4.260275 15 H 2.517909 3.735847 4.939008 6.158583 4.613101 16 C 3.486934 2.873817 2.662061 3.889575 1.506699 17 C 4.684923 4.074659 3.643697 4.879180 2.493748 18 H 5.610755 4.774186 3.981479 5.048469 2.769988 19 H 5.009028 4.671404 4.494174 5.818503 3.497690 11 12 13 14 15 11 H 0.000000 12 C 3.467203 0.000000 13 C 4.661406 1.332890 0.000000 14 H 4.987775 2.131036 1.081576 0.000000 15 H 5.586663 2.129253 1.081427 1.803689 0.000000 16 C 2.196420 1.485374 2.508086 2.813501 3.501119 17 C 2.672401 2.501696 3.028707 2.830911 4.108652 18 H 2.493629 3.497415 4.107182 3.863169 5.187328 19 H 3.752456 2.798073 2.822229 2.258037 3.858998 16 17 18 19 16 C 0.000000 17 C 1.335887 0.000000 18 H 2.133278 1.079810 0.000000 19 H 2.131551 1.080743 1.800363 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 0.541263 -0.127392 1.716572 2 6 0 -0.401793 -1.457457 -0.054898 3 6 0 0.171437 -1.361408 1.336336 4 1 0 1.002407 0.122637 2.664996 5 1 0 0.277371 -2.261015 1.924331 6 1 0 -0.676584 -2.481044 -0.378047 7 8 0 0.612728 -1.068194 -1.009968 8 16 0 1.368881 0.431086 -0.766018 9 8 0 2.733838 0.270695 -0.284558 10 6 0 0.334506 0.959982 0.713432 11 1 0 0.656268 1.953980 1.072096 12 6 0 -1.526387 -0.428300 -0.185782 13 6 0 -2.758960 -0.761549 -0.568281 14 1 0 -3.569824 -0.051538 -0.658786 15 1 0 -3.051461 -1.771488 -0.821168 16 6 0 -1.070665 0.939917 0.170077 17 6 0 -1.799086 2.049835 0.021486 18 1 0 -1.450727 3.035539 0.291719 19 1 0 -2.803956 2.053783 -0.376290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650276 0.9800841 0.8639039 ********************************************************************** 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 -- -1.17486 -1.11399 -1.04103 -1.01048 -0.99286 Alpha occ. eigenvalues -- -0.90435 -0.86734 -0.80177 -0.78427 -0.71286 Alpha occ. eigenvalues -- -0.64622 -0.64047 -0.61299 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52522 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47776 -0.47414 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40028 -0.38627 -0.36634 -0.32433 Alpha virt. eigenvalues -- -0.01177 -0.00285 0.01384 0.03074 0.04617 Alpha virt. eigenvalues -- 0.05558 0.11179 0.11455 0.12667 0.13099 Alpha virt. eigenvalues -- 0.13534 0.14640 0.18445 0.18839 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20264 0.20500 0.20581 0.20900 Alpha virt. eigenvalues -- 0.21126 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22682 0.23122 0.26578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061982 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838367 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.269353 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.845601 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.830680 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850708 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.572708 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.812527 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.659584 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.422799 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.818502 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047453 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.320825 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840575 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841007 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.909724 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.384544 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838192 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834870 Mulliken charges: 1 1 C -0.061982 2 C 0.161633 3 C -0.269353 4 H 0.154399 5 H 0.169320 6 H 0.149292 7 O -0.572708 8 S 1.187473 9 O -0.659584 10 C -0.422799 11 H 0.181498 12 C -0.047453 13 C -0.320825 14 H 0.159425 15 H 0.158993 16 C 0.090276 17 C -0.384544 18 H 0.161808 19 H 0.165130 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092417 2 C 0.310926 3 C -0.100033 7 O -0.572708 8 S 1.187473 9 O -0.659584 10 C -0.241300 12 C -0.047453 13 C -0.002408 16 C 0.090276 17 C -0.057605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6560 Y= 1.1119 Z= 0.5404 Tot= 3.8594 N-N= 3.512262344683D+02 E-N=-6.304220529437D+02 KE=-3.450297010726D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8O2S1|XY3513|29-Jan-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.2835724359,-1.0142173356,1.7000909392|C,-0.4474 869365,-1.3603033496,-0.5675753967|C,-0.1489110161,-1.9148568038,0.802 3426623|H,0.5775301098,-1.2385514529,2.718884403|H,-0.2670510974,-2.97 38713642,0.977791801|H,-0.7735844568,-2.1103650482,-1.3150598483|O,0.7 724982162,-0.8313478368,-1.1374694391|S,1.6391529015,0.2892222089,-0.2 034726305|O,2.8553358108,-0.2959482917,0.3434382513|C,0.4066820028,0.3 928391261,1.2138192155|H,0.7680841278,1.0937244846,1.9873500246|C,-1.3 948093577,-0.1691537567,-0.410258513|C,-2.559956588,-0.0930921583,-1.0 530975289|H,-3.2475580824,0.735305218,-0.949324233|H,-2.9153617135,-0. 8544791375,-1.7338780404|C,-0.8580179725,0.8461267053,0.5317582748|C,- 1.4065742669,2.0430073126,0.7579392124|H,-1.0030388475,2.7653738915,1. 4517228835|H,-2.3070253296,2.3872441584,0.2693754422||Version=EM64W-G0 9RevD.01|State=1-A|HF=-0.0340881|RMSD=6.072e-009|RMSF=1.323e-005|Dipol e=-1.3899829,0.5829122,0.183637|PG=C01 [X(C8H8O2S1)]||@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 29 13:40:33 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_ENDO_PRODUCT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2835724359,-1.0142173356,1.7000909392 C,0,-0.4474869365,-1.3603033496,-0.5675753967 C,0,-0.1489110161,-1.9148568038,0.8023426623 H,0,0.5775301098,-1.2385514529,2.718884403 H,0,-0.2670510974,-2.9738713642,0.977791801 H,0,-0.7735844568,-2.1103650482,-1.3150598483 O,0,0.7724982162,-0.8313478368,-1.1374694391 S,0,1.6391529015,0.2892222089,-0.2034726305 O,0,2.8553358108,-0.2959482917,0.3434382513 C,0,0.4066820028,0.3928391261,1.2138192155 H,0,0.7680841278,1.0937244846,1.9873500246 C,0,-1.3948093577,-0.1691537567,-0.410258513 C,0,-2.559956588,-0.0930921583,-1.0530975289 H,0,-3.2475580824,0.735305218,-0.949324233 H,0,-2.9153617135,-0.8544791375,-1.7338780404 C,0,-0.8580179725,0.8461267053,0.5317582748 C,0,-1.4065742669,2.0430073126,0.7579392124 H,0,-1.0030388475,2.7653738915,1.4517228835 H,0,-2.3070253296,2.3872441584,0.2693754422 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3432 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0838 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4938 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5078 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.108 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4467 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.53 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0799 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.6968 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.4562 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.8811 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.1046 calculate D2E/DX2 analytically ! ! R13 R(10,16) 1.5067 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.3329 calculate D2E/DX2 analytically ! ! R15 R(12,16) 1.4854 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3359 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0798 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 125.2265 calculate D2E/DX2 analytically ! ! A2 A(3,1,10) 116.1391 calculate D2E/DX2 analytically ! ! A3 A(4,1,10) 118.5945 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 114.9766 calculate D2E/DX2 analytically ! ! A5 A(3,2,7) 108.9897 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 108.3925 calculate D2E/DX2 analytically ! ! A7 A(6,2,7) 103.2941 calculate D2E/DX2 analytically ! ! A8 A(6,2,12) 114.4661 calculate D2E/DX2 analytically ! ! A9 A(7,2,12) 106.1397 calculate D2E/DX2 analytically ! ! A10 A(1,3,2) 115.1133 calculate D2E/DX2 analytically ! ! A11 A(1,3,5) 125.7448 calculate D2E/DX2 analytically ! ! A12 A(2,3,5) 119.1188 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 117.0871 calculate D2E/DX2 analytically ! ! A14 A(7,8,9) 111.5871 calculate D2E/DX2 analytically ! ! A15 A(7,8,10) 96.6881 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 106.6399 calculate D2E/DX2 analytically ! ! A17 A(1,10,8) 104.3225 calculate D2E/DX2 analytically ! ! A18 A(1,10,11) 113.3698 calculate D2E/DX2 analytically ! ! A19 A(1,10,16) 111.1963 calculate D2E/DX2 analytically ! ! A20 A(8,10,11) 110.3774 calculate D2E/DX2 analytically ! ! A21 A(8,10,16) 103.0298 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 113.6241 calculate D2E/DX2 analytically ! ! A23 A(2,12,13) 122.4164 calculate D2E/DX2 analytically ! ! A24 A(2,12,16) 111.9367 calculate D2E/DX2 analytically ! ! A25 A(13,12,16) 125.6453 calculate D2E/DX2 analytically ! ! A26 A(12,13,14) 123.5845 calculate D2E/DX2 analytically ! ! A27 A(12,13,15) 123.4164 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 112.9991 calculate D2E/DX2 analytically ! ! A29 A(10,16,12) 112.6311 calculate D2E/DX2 analytically ! ! A30 A(10,16,17) 122.5187 calculate D2E/DX2 analytically ! ! A31 A(12,16,17) 124.8462 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 123.6895 calculate D2E/DX2 analytically ! ! A33 A(16,17,19) 123.4332 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.876 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,2) -177.7583 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,5) 0.4687 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,2) -0.0954 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) 178.1316 calculate D2E/DX2 analytically ! ! D5 D(3,1,10,8) -59.7236 calculate D2E/DX2 analytically ! ! D6 D(3,1,10,11) -179.8436 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,16) 50.6773 calculate D2E/DX2 analytically ! ! D8 D(4,1,10,8) 118.1022 calculate D2E/DX2 analytically ! ! D9 D(4,1,10,11) -2.0179 calculate D2E/DX2 analytically ! ! D10 D(4,1,10,16) -131.497 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,1) 178.1666 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,5) -0.1863 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,1) 62.7897 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) -115.5631 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,1) -52.3123 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,5) 129.3349 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,8) -53.009 calculate D2E/DX2 analytically ! ! D18 D(6,2,7,8) -175.7033 calculate D2E/DX2 analytically ! ! D19 D(12,2,7,8) 63.5398 calculate D2E/DX2 analytically ! ! D20 D(3,2,12,13) -125.3222 calculate D2E/DX2 analytically ! ! D21 D(3,2,12,16) 54.2507 calculate D2E/DX2 analytically ! ! D22 D(6,2,12,13) 4.4825 calculate D2E/DX2 analytically ! ! D23 D(6,2,12,16) -175.9446 calculate D2E/DX2 analytically ! ! D24 D(7,2,12,13) 117.7281 calculate D2E/DX2 analytically ! ! D25 D(7,2,12,16) -62.699 calculate D2E/DX2 analytically ! ! D26 D(2,7,8,9) 106.9879 calculate D2E/DX2 analytically ! ! D27 D(2,7,8,10) -3.8951 calculate D2E/DX2 analytically ! ! D28 D(7,8,10,1) 57.7314 calculate D2E/DX2 analytically ! ! D29 D(7,8,10,11) 179.842 calculate D2E/DX2 analytically ! ! D30 D(7,8,10,16) -58.5071 calculate D2E/DX2 analytically ! ! D31 D(9,8,10,1) -57.2089 calculate D2E/DX2 analytically ! ! D32 D(9,8,10,11) 64.9017 calculate D2E/DX2 analytically ! ! D33 D(9,8,10,16) -173.4474 calculate D2E/DX2 analytically ! ! D34 D(1,10,16,12) -45.208 calculate D2E/DX2 analytically ! ! D35 D(1,10,16,17) 135.4854 calculate D2E/DX2 analytically ! ! D36 D(8,10,16,12) 66.0203 calculate D2E/DX2 analytically ! ! D37 D(8,10,16,17) -113.2863 calculate D2E/DX2 analytically ! ! D38 D(11,10,16,12) -174.5526 calculate D2E/DX2 analytically ! ! D39 D(11,10,16,17) 6.1408 calculate D2E/DX2 analytically ! ! D40 D(2,12,13,14) 179.4472 calculate D2E/DX2 analytically ! ! D41 D(2,12,13,15) -0.5958 calculate D2E/DX2 analytically ! ! D42 D(16,12,13,14) -0.0652 calculate D2E/DX2 analytically ! ! D43 D(16,12,13,15) 179.8917 calculate D2E/DX2 analytically ! ! D44 D(2,12,16,10) -6.2232 calculate D2E/DX2 analytically ! ! D45 D(2,12,16,17) 173.0644 calculate D2E/DX2 analytically ! ! D46 D(13,12,16,10) 173.3332 calculate D2E/DX2 analytically ! ! D47 D(13,12,16,17) -7.3793 calculate D2E/DX2 analytically ! ! D48 D(10,16,17,18) -1.1259 calculate D2E/DX2 analytically ! ! D49 D(10,16,17,19) 179.3292 calculate D2E/DX2 analytically ! ! D50 D(12,16,17,18) 179.654 calculate D2E/DX2 analytically ! ! D51 D(12,16,17,19) 0.1091 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 0.283572 -1.014217 1.700091 2 6 0 -0.447487 -1.360303 -0.567575 3 6 0 -0.148911 -1.914857 0.802343 4 1 0 0.577530 -1.238551 2.718884 5 1 0 -0.267051 -2.973871 0.977792 6 1 0 -0.773584 -2.110365 -1.315060 7 8 0 0.772498 -0.831348 -1.137469 8 16 0 1.639153 0.289222 -0.203473 9 8 0 2.855336 -0.295948 0.343438 10 6 0 0.406682 0.392839 1.213819 11 1 0 0.768084 1.093724 1.987350 12 6 0 -1.394809 -0.169154 -0.410259 13 6 0 -2.559957 -0.093092 -1.053098 14 1 0 -3.247558 0.735305 -0.949324 15 1 0 -2.915362 -0.854479 -1.733878 16 6 0 -0.858018 0.846127 0.531758 17 6 0 -1.406574 2.043007 0.757939 18 1 0 -1.003039 2.765374 1.451723 19 1 0 -2.307025 2.387244 0.269375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.407599 0.000000 3 C 1.343185 1.507764 0.000000 4 H 1.083825 3.444750 2.158295 0.000000 5 H 2.159895 2.241499 1.079931 2.599241 0.000000 6 H 3.377907 1.108001 2.216266 4.342612 2.501877 7 O 2.885176 1.446699 2.405381 3.882691 3.185184 8 S 2.675838 2.684692 3.011113 3.464290 3.959391 9 O 2.995060 3.587678 3.443393 3.423397 4.162088 10 C 1.493795 2.641303 2.409037 2.226173 3.441564 11 H 2.181900 3.745332 3.361054 2.451727 4.316949 12 C 2.825716 1.530035 2.463766 3.850360 3.326404 13 C 4.063764 2.510793 3.546072 5.038229 4.204856 14 H 4.748591 3.518196 4.437714 5.655366 5.133731 15 H 4.695832 2.776063 3.900008 5.672292 4.342640 16 C 2.475704 2.499081 2.863403 3.345176 3.891089 17 C 3.618130 3.776157 4.153117 4.307041 5.149361 18 H 4.000296 4.626815 4.801644 4.487239 5.805620 19 H 4.508668 4.266437 4.842477 5.240911 5.779698 6 7 8 9 10 6 H 0.000000 7 O 2.014397 0.000000 8 S 3.579797 1.696796 0.000000 9 O 4.383125 2.611121 1.456241 0.000000 10 C 3.748905 2.676007 1.881073 2.688475 0.000000 11 H 4.852715 3.670207 2.491122 2.998376 1.104627 12 C 2.229997 2.380033 3.075353 4.318318 2.489746 13 C 2.707238 3.414293 4.301226 5.596146 3.765101 14 H 3.788423 4.318640 4.963389 6.322977 4.260275 15 H 2.517909 3.735847 4.939008 6.158583 4.613101 16 C 3.486934 2.873817 2.662061 3.889575 1.506699 17 C 4.684923 4.074659 3.643697 4.879180 2.493748 18 H 5.610755 4.774186 3.981479 5.048469 2.769988 19 H 5.009028 4.671404 4.494174 5.818503 3.497690 11 12 13 14 15 11 H 0.000000 12 C 3.467203 0.000000 13 C 4.661406 1.332890 0.000000 14 H 4.987775 2.131036 1.081576 0.000000 15 H 5.586663 2.129253 1.081427 1.803689 0.000000 16 C 2.196420 1.485374 2.508086 2.813501 3.501119 17 C 2.672401 2.501696 3.028707 2.830911 4.108652 18 H 2.493629 3.497415 4.107182 3.863169 5.187328 19 H 3.752456 2.798073 2.822229 2.258037 3.858998 16 17 18 19 16 C 0.000000 17 C 1.335887 0.000000 18 H 2.133278 1.079810 0.000000 19 H 2.131551 1.080743 1.800363 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 0.541263 -0.127392 1.716572 2 6 0 -0.401793 -1.457457 -0.054898 3 6 0 0.171437 -1.361408 1.336336 4 1 0 1.002407 0.122637 2.664996 5 1 0 0.277371 -2.261015 1.924331 6 1 0 -0.676584 -2.481044 -0.378047 7 8 0 0.612728 -1.068194 -1.009968 8 16 0 1.368881 0.431086 -0.766018 9 8 0 2.733838 0.270695 -0.284558 10 6 0 0.334506 0.959982 0.713432 11 1 0 0.656268 1.953980 1.072096 12 6 0 -1.526387 -0.428300 -0.185782 13 6 0 -2.758960 -0.761549 -0.568281 14 1 0 -3.569824 -0.051538 -0.658786 15 1 0 -3.051461 -1.771488 -0.821168 16 6 0 -1.070665 0.939917 0.170077 17 6 0 -1.799086 2.049835 0.021486 18 1 0 -1.450727 3.035539 0.291719 19 1 0 -2.803956 2.053783 -0.376290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650276 0.9800841 0.8639039 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 351.2262344683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_ENDO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880816189E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.03D-02 Max=7.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.14D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.35D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17486 -1.11399 -1.04103 -1.01048 -0.99286 Alpha occ. eigenvalues -- -0.90435 -0.86734 -0.80177 -0.78427 -0.71286 Alpha occ. eigenvalues -- -0.64622 -0.64047 -0.61299 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52522 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47776 -0.47414 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40028 -0.38627 -0.36634 -0.32433 Alpha virt. eigenvalues -- -0.01177 -0.00285 0.01384 0.03074 0.04617 Alpha virt. eigenvalues -- 0.05558 0.11179 0.11455 0.12667 0.13099 Alpha virt. eigenvalues -- 0.13534 0.14640 0.18445 0.18839 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20264 0.20500 0.20581 0.20900 Alpha virt. eigenvalues -- 0.21126 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22682 0.23122 0.26578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061982 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838367 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.269353 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.845601 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.830680 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850708 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.572708 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.812527 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.659584 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.422799 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.818502 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047453 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.320825 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840575 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841007 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.909724 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.384544 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838192 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834870 Mulliken charges: 1 1 C -0.061982 2 C 0.161633 3 C -0.269353 4 H 0.154399 5 H 0.169320 6 H 0.149292 7 O -0.572708 8 S 1.187473 9 O -0.659584 10 C -0.422799 11 H 0.181498 12 C -0.047453 13 C -0.320825 14 H 0.159425 15 H 0.158993 16 C 0.090276 17 C -0.384544 18 H 0.161808 19 H 0.165130 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092417 2 C 0.310926 3 C -0.100033 7 O -0.572708 8 S 1.187473 9 O -0.659584 10 C -0.241300 12 C -0.047453 13 C -0.002408 16 C 0.090276 17 C -0.057605 APT charges: 1 1 C 0.005266 2 C 0.368073 3 C -0.387770 4 H 0.172485 5 H 0.204265 6 H 0.105463 7 O -0.777479 8 S 1.476191 9 O -0.775142 10 C -0.587284 11 H 0.174005 12 C -0.057791 13 C -0.411208 14 H 0.174684 15 H 0.206533 16 C 0.227648 17 C -0.514742 18 H 0.210537 19 H 0.186281 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177750 2 C 0.473537 3 C -0.183506 7 O -0.777479 8 S 1.476191 9 O -0.775142 10 C -0.413279 12 C -0.057791 13 C -0.029991 16 C 0.227648 17 C -0.117925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6560 Y= 1.1119 Z= 0.5404 Tot= 3.8594 N-N= 3.512262344683D+02 E-N=-6.304220529739D+02 KE=-3.450297010745D+01 Exact polarizability: 118.139 7.062 107.597 5.883 8.028 57.173 Approx polarizability: 88.056 8.808 85.179 7.792 8.353 44.209 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.6698 -0.9691 -0.2948 0.1647 0.4161 0.6412 Low frequencies --- 61.4851 114.6960 173.0727 Diagonal vibrational polarizability: 21.1068298 26.0495507 22.2841448 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 -- 61.4851 114.6960 173.0727 Red. masses -- 3.9455 6.6740 5.4264 Frc consts -- 0.0088 0.0517 0.0958 IR Inten -- 0.3071 3.4215 5.5033 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.02 0.03 0.16 -0.10 -0.13 -0.01 -0.06 2 6 -0.01 -0.01 0.09 0.03 0.06 -0.05 -0.03 0.00 -0.10 3 6 -0.02 0.06 0.09 0.09 0.13 -0.07 -0.20 0.00 -0.03 4 1 0.04 0.11 0.00 0.03 0.21 -0.12 -0.20 0.01 -0.03 5 1 -0.04 0.09 0.14 0.15 0.15 -0.05 -0.35 0.03 0.03 6 1 -0.03 -0.02 0.16 0.07 0.03 0.00 -0.06 0.01 -0.12 7 8 0.02 -0.10 0.09 -0.06 0.10 -0.13 0.15 -0.12 0.05 8 16 -0.03 -0.05 -0.04 0.11 -0.03 -0.02 0.10 -0.08 -0.04 9 8 0.00 0.02 -0.10 -0.01 -0.31 0.26 0.10 0.25 0.05 10 6 0.02 0.02 -0.03 -0.02 0.11 -0.15 0.02 -0.03 -0.13 11 1 0.06 0.03 -0.10 -0.04 0.14 -0.22 0.06 -0.03 -0.14 12 6 0.03 0.02 -0.04 -0.02 0.00 -0.01 -0.01 0.03 -0.10 13 6 0.10 0.06 -0.30 -0.02 -0.08 0.06 -0.10 0.02 0.21 14 1 0.13 0.08 -0.45 -0.06 -0.12 0.08 -0.12 0.03 0.37 15 1 0.13 0.07 -0.38 0.03 -0.10 0.09 -0.17 0.02 0.30 16 6 -0.01 0.01 0.05 -0.07 0.02 -0.03 0.01 0.02 -0.09 17 6 -0.09 -0.01 0.26 -0.22 -0.05 0.19 -0.06 0.01 0.18 18 1 -0.11 -0.03 0.34 -0.28 -0.03 0.22 -0.06 -0.02 0.28 19 1 -0.13 -0.02 0.36 -0.28 -0.13 0.36 -0.11 0.03 0.30 4 5 6 A A A Frequencies -- 217.0739 288.5023 300.3952 Red. masses -- 6.8225 8.0624 3.0517 Frc consts -- 0.1894 0.3954 0.1622 IR Inten -- 19.7678 10.7349 2.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.11 0.08 -0.02 -0.02 0.06 -0.02 -0.03 2 6 -0.07 -0.04 0.06 -0.14 0.01 0.09 0.01 -0.01 -0.03 3 6 0.18 -0.04 -0.05 -0.07 0.00 0.06 0.08 -0.02 -0.05 4 1 0.47 -0.04 -0.23 0.22 -0.03 -0.08 0.15 -0.06 -0.07 5 1 0.36 -0.04 -0.10 -0.13 0.01 0.10 0.20 -0.04 -0.10 6 1 -0.13 -0.03 0.10 -0.01 0.00 0.02 -0.04 0.00 -0.03 7 8 -0.13 -0.05 -0.05 -0.23 0.23 0.03 0.12 -0.09 0.07 8 16 -0.03 -0.13 -0.05 0.20 -0.03 0.06 -0.02 0.01 0.03 9 8 -0.11 0.29 0.34 0.29 0.11 -0.15 -0.01 -0.05 -0.02 10 6 0.00 -0.02 -0.06 0.03 -0.04 -0.03 -0.03 0.03 0.04 11 1 0.05 -0.02 -0.10 -0.08 -0.01 -0.03 -0.05 0.03 0.06 12 6 -0.04 0.00 0.07 -0.18 -0.08 0.10 0.04 0.01 -0.02 13 6 -0.03 0.10 -0.08 -0.16 0.06 -0.11 -0.04 0.25 0.04 14 1 0.04 0.17 -0.15 -0.06 0.15 -0.22 0.09 0.42 0.16 15 1 -0.09 0.13 -0.13 -0.23 0.10 -0.16 -0.27 0.33 -0.01 16 6 -0.01 -0.01 0.04 -0.02 -0.11 0.03 0.00 0.02 0.01 17 6 0.06 0.03 -0.05 -0.12 -0.19 -0.07 -0.19 -0.11 -0.08 18 1 0.13 0.03 -0.12 -0.20 -0.11 -0.26 -0.41 -0.03 -0.10 19 1 0.06 0.07 -0.04 -0.15 -0.35 0.01 -0.16 -0.34 -0.16 7 8 9 A A A Frequencies -- 349.0493 362.2922 394.3778 Red. masses -- 3.9297 4.6294 2.7057 Frc consts -- 0.2821 0.3580 0.2479 IR Inten -- 8.4859 12.1321 5.3248 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.06 -0.16 0.05 0.00 0.00 -0.07 0.08 0.02 2 6 -0.10 0.04 0.00 0.05 -0.07 0.03 0.03 -0.05 0.02 3 6 -0.06 -0.02 -0.02 -0.17 0.02 0.13 0.16 0.03 -0.03 4 1 0.63 -0.12 -0.34 0.04 0.04 -0.01 -0.18 0.16 0.06 5 1 -0.05 -0.02 -0.03 -0.51 0.10 0.30 0.42 0.02 -0.08 6 1 -0.09 0.05 -0.06 0.20 -0.10 0.00 0.09 -0.08 0.08 7 8 0.12 -0.04 0.20 0.00 0.07 0.02 0.02 -0.01 0.01 8 16 0.01 0.09 0.03 -0.02 0.14 -0.11 0.00 0.02 0.05 9 8 0.00 -0.08 0.00 -0.12 -0.04 0.12 0.03 0.00 -0.04 10 6 -0.04 0.00 -0.05 0.11 -0.04 -0.08 -0.08 -0.01 -0.04 11 1 -0.14 0.01 0.04 0.05 -0.03 -0.05 -0.18 0.04 -0.08 12 6 -0.11 0.02 -0.05 0.02 -0.13 -0.01 -0.06 -0.12 -0.06 13 6 -0.09 -0.12 -0.03 -0.05 0.11 0.00 -0.13 0.07 -0.02 14 1 -0.18 -0.23 -0.05 0.12 0.32 0.04 0.03 0.26 -0.04 15 1 0.03 -0.17 0.01 -0.29 0.20 -0.01 -0.37 0.13 0.05 16 6 -0.07 0.00 -0.03 0.11 -0.16 -0.03 -0.06 -0.11 -0.10 17 6 0.04 0.08 0.02 0.11 -0.16 0.02 0.12 0.03 0.07 18 1 0.16 0.03 0.05 0.14 -0.17 0.01 0.37 -0.09 0.20 19 1 0.04 0.22 0.03 0.08 -0.15 0.10 0.11 0.33 0.13 10 11 12 A A A Frequencies -- 445.6858 470.3790 529.6899 Red. masses -- 3.3181 3.8503 3.1604 Frc consts -- 0.3883 0.5019 0.5224 IR Inten -- 15.1750 4.2946 20.8937 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 0.01 0.12 0.12 0.05 0.03 -0.01 0.18 2 6 -0.03 -0.02 0.02 0.02 0.04 -0.14 0.00 0.14 0.04 3 6 -0.02 0.04 0.02 -0.09 0.22 -0.07 0.05 0.02 0.05 4 1 0.28 -0.06 -0.05 0.21 0.01 0.03 0.05 -0.03 0.17 5 1 -0.06 0.05 0.04 -0.32 0.22 -0.01 0.16 -0.07 -0.12 6 1 -0.03 -0.04 0.11 0.05 -0.01 0.01 0.05 0.12 0.04 7 8 -0.12 0.03 -0.04 0.05 -0.08 -0.13 0.06 0.05 0.03 8 16 -0.06 -0.02 0.10 -0.04 -0.06 0.08 0.05 -0.03 -0.14 9 8 -0.02 0.03 -0.02 0.01 0.02 -0.03 -0.01 -0.02 0.03 10 6 0.04 0.03 0.06 0.03 0.08 0.09 -0.05 -0.09 0.12 11 1 -0.02 0.04 0.09 -0.01 0.14 -0.06 -0.01 -0.08 0.05 12 6 0.08 0.03 -0.22 -0.05 -0.04 -0.05 -0.07 0.04 -0.13 13 6 0.02 -0.03 0.04 -0.07 -0.02 -0.02 -0.10 -0.02 -0.01 14 1 0.06 -0.01 -0.21 -0.18 -0.08 0.47 -0.15 -0.06 0.02 15 1 -0.08 -0.12 0.53 0.02 0.06 -0.48 -0.09 -0.04 0.06 16 6 0.14 0.01 -0.21 -0.01 -0.11 0.17 -0.03 -0.02 0.05 17 6 0.00 -0.05 0.04 0.08 -0.08 -0.01 -0.01 -0.02 -0.01 18 1 -0.24 -0.09 0.48 0.13 -0.08 -0.06 -0.23 -0.08 0.51 19 1 0.08 -0.09 -0.19 0.13 -0.04 -0.13 0.21 0.04 -0.58 13 14 15 A A A Frequencies -- 559.9854 609.5905 615.4130 Red. masses -- 2.6948 2.2215 1.5984 Frc consts -- 0.4979 0.4864 0.3567 IR Inten -- 8.0586 10.7039 7.2273 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.07 -0.09 0.03 -0.12 -0.02 0.02 -0.04 2 6 0.11 -0.07 0.03 -0.07 -0.09 0.00 -0.03 -0.04 -0.03 3 6 -0.07 -0.03 0.10 0.00 -0.02 -0.07 -0.03 0.03 -0.06 4 1 0.27 0.02 -0.17 -0.12 -0.02 -0.08 -0.09 -0.02 0.00 5 1 -0.32 0.04 0.26 0.22 0.02 -0.06 -0.06 0.05 -0.01 6 1 0.19 -0.08 0.00 0.00 -0.07 -0.11 -0.07 -0.03 -0.02 7 8 0.00 0.06 -0.08 -0.03 0.10 0.14 0.00 -0.09 -0.03 8 16 0.01 -0.04 0.01 -0.01 -0.03 -0.01 0.02 0.04 0.00 9 8 0.03 0.00 -0.03 -0.02 0.00 0.00 0.02 0.00 0.01 10 6 -0.15 -0.02 -0.01 0.03 0.12 -0.01 0.01 0.06 0.01 11 1 -0.17 -0.01 -0.02 0.05 0.10 -0.01 0.02 0.06 0.00 12 6 0.10 -0.06 0.01 0.04 -0.02 0.01 -0.03 -0.02 0.10 13 6 0.08 0.05 0.03 0.04 -0.01 0.01 0.00 -0.01 -0.01 14 1 0.18 0.19 0.17 -0.05 -0.07 0.40 0.15 0.08 -0.60 15 1 -0.08 0.13 -0.07 0.15 0.06 -0.38 -0.11 -0.10 0.48 16 6 -0.16 0.02 0.03 0.05 -0.02 0.03 -0.01 -0.02 0.10 17 6 -0.05 0.11 -0.01 0.05 -0.04 0.01 0.02 -0.01 0.00 18 1 0.00 0.01 0.34 -0.14 -0.09 0.45 -0.11 -0.05 0.29 19 1 0.10 0.37 -0.36 0.23 0.00 -0.44 0.17 0.03 -0.39 16 17 18 A A A Frequencies -- 629.5291 699.4728 752.7837 Red. masses -- 2.6815 3.4285 4.6458 Frc consts -- 0.6261 0.9883 1.5512 IR Inten -- 58.3195 41.8855 4.2380 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.04 -0.02 -0.01 0.00 0.00 0.05 2 6 0.03 0.02 -0.04 0.08 0.11 -0.03 0.02 0.03 -0.02 3 6 -0.04 0.03 -0.06 0.06 -0.02 0.02 -0.05 0.03 -0.02 4 1 0.12 -0.09 -0.04 -0.30 0.21 0.08 0.31 -0.19 -0.05 5 1 -0.02 0.02 -0.07 -0.27 -0.02 0.08 -0.09 0.00 -0.06 6 1 0.20 0.04 -0.24 0.10 0.14 -0.12 0.05 0.05 -0.11 7 8 0.12 0.20 0.08 0.09 0.09 0.00 0.08 -0.03 -0.07 8 16 -0.04 -0.12 -0.02 -0.08 -0.04 0.10 0.01 -0.02 -0.03 9 8 -0.05 -0.01 -0.02 -0.04 0.01 -0.02 -0.01 0.00 0.00 10 6 -0.04 0.06 0.08 0.13 -0.15 -0.23 -0.06 0.07 0.15 11 1 -0.02 0.06 0.02 0.25 -0.13 -0.34 -0.19 0.05 0.26 12 6 0.01 -0.03 0.01 -0.09 0.03 0.11 -0.11 -0.07 0.35 13 6 0.01 0.00 0.00 -0.05 0.01 -0.02 -0.02 0.00 -0.03 14 1 0.17 0.13 -0.46 -0.08 -0.04 -0.14 -0.02 0.00 -0.01 15 1 -0.17 -0.06 0.47 0.03 -0.01 -0.05 0.09 0.07 -0.45 16 6 0.00 -0.02 0.04 0.01 0.02 -0.02 0.12 0.04 -0.34 17 6 0.02 -0.02 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.03 18 1 0.19 0.02 -0.32 -0.24 -0.02 0.33 -0.10 -0.07 0.41 19 1 -0.10 -0.02 0.32 0.12 -0.04 -0.37 -0.03 0.07 0.06 19 20 21 A A A Frequencies -- 819.6485 841.1072 860.3075 Red. masses -- 2.2646 3.9854 1.9119 Frc consts -- 0.8964 1.6612 0.8337 IR Inten -- 11.3617 4.8940 7.3535 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.07 -0.15 0.00 -0.19 -0.04 0.02 0.06 2 6 0.08 -0.08 0.02 0.08 0.13 0.11 0.01 -0.13 -0.01 3 6 0.11 -0.07 0.01 -0.03 -0.16 0.21 -0.08 0.03 0.03 4 1 -0.48 -0.01 0.20 0.31 0.09 -0.41 0.39 -0.10 -0.11 5 1 -0.51 0.09 0.37 0.43 -0.12 0.16 0.51 -0.01 -0.13 6 1 0.14 -0.10 0.04 0.03 0.15 0.08 0.22 -0.17 -0.02 7 8 0.00 0.00 0.00 0.08 -0.01 -0.15 0.03 0.02 -0.03 8 16 0.00 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 9 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 10 6 0.06 0.13 0.10 -0.04 0.13 0.01 0.09 -0.03 -0.02 11 1 0.07 0.07 0.22 -0.04 0.11 0.09 0.34 -0.06 -0.12 12 6 -0.07 -0.04 -0.06 -0.06 0.07 -0.04 -0.03 -0.08 -0.01 13 6 -0.12 -0.04 -0.04 -0.09 0.03 -0.02 -0.06 -0.06 -0.03 14 1 -0.13 -0.03 0.01 -0.24 -0.17 -0.07 0.05 0.08 0.02 15 1 -0.21 -0.01 -0.07 0.11 -0.06 0.05 -0.27 0.02 -0.07 16 6 0.02 0.08 0.00 0.07 -0.04 0.06 0.02 0.10 0.03 17 6 -0.02 0.08 0.00 0.09 -0.08 0.03 -0.01 0.11 0.01 18 1 -0.16 0.15 -0.08 -0.03 -0.03 -0.04 -0.30 0.22 -0.07 19 1 -0.04 -0.05 0.02 0.10 -0.27 -0.03 -0.01 -0.15 -0.05 22 23 24 A A A Frequencies -- 930.1197 947.8002 965.3919 Red. masses -- 1.7855 1.5816 1.5879 Frc consts -- 0.9101 0.8371 0.8719 IR Inten -- 7.6535 4.3777 1.9474 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 0.04 -0.02 0.01 -0.14 0.01 0.06 2 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 0.02 -0.01 3 6 -0.04 -0.03 0.02 -0.05 -0.01 0.04 0.12 -0.03 -0.05 4 1 -0.16 -0.06 0.06 -0.14 -0.09 0.12 0.64 -0.18 -0.26 5 1 0.10 -0.16 -0.21 0.30 -0.04 -0.06 -0.49 0.03 0.16 6 1 -0.13 0.16 0.07 0.08 -0.06 -0.02 -0.02 0.02 0.01 7 8 -0.02 -0.02 0.00 0.02 0.01 -0.03 -0.03 -0.01 0.03 8 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 9 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.07 0.07 0.00 0.11 0.06 0.02 0.06 0.03 -0.01 11 1 0.13 0.03 0.03 0.25 0.02 -0.04 0.26 0.00 -0.12 12 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 13 6 0.04 -0.13 -0.01 -0.03 0.06 0.00 -0.01 -0.01 -0.01 14 1 0.42 0.40 0.18 -0.20 -0.18 -0.08 0.00 0.01 0.01 15 1 -0.55 0.12 -0.12 0.24 -0.06 0.06 -0.04 0.00 0.01 16 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.01 17 6 -0.04 -0.01 -0.02 -0.12 -0.05 -0.05 -0.04 -0.03 -0.02 18 1 0.13 -0.07 0.05 0.42 -0.24 0.13 0.17 -0.10 0.06 19 1 -0.03 0.19 0.00 -0.10 0.57 0.03 -0.03 0.22 0.01 25 26 27 A A A Frequencies -- 1027.0791 1030.3155 1041.7871 Red. masses -- 3.5297 1.3594 1.3569 Frc consts -- 2.1938 0.8502 0.8677 IR Inten -- 105.4821 34.9378 108.4530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.29 0.11 -0.15 -0.01 0.00 0.00 0.02 0.01 0.01 3 6 -0.07 0.00 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.01 4 1 0.09 -0.07 -0.03 -0.02 0.00 0.01 0.01 -0.04 -0.01 5 1 0.13 -0.27 -0.45 -0.01 0.00 0.01 0.00 -0.01 -0.04 6 1 0.52 -0.07 0.03 -0.02 0.00 0.00 0.05 -0.03 0.11 7 8 -0.18 -0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 8 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.07 -0.04 -0.01 0.00 0.01 0.01 0.00 -0.01 11 1 -0.17 0.07 0.10 0.06 0.02 -0.10 -0.03 -0.02 0.08 12 6 -0.01 -0.05 0.01 0.01 0.00 -0.02 0.01 0.00 -0.05 13 6 -0.03 0.07 -0.02 -0.01 -0.01 0.05 -0.04 -0.02 0.15 14 1 -0.20 -0.16 -0.04 0.06 0.04 -0.20 0.15 0.10 -0.63 15 1 0.18 -0.06 0.15 0.05 0.04 -0.20 0.19 0.10 -0.62 16 6 -0.03 -0.01 0.00 -0.02 -0.01 0.05 0.00 0.00 -0.01 17 6 0.03 0.03 -0.01 0.06 0.02 -0.15 -0.02 0.00 0.04 18 1 -0.14 0.06 0.06 -0.24 -0.08 0.60 0.07 0.03 -0.19 19 1 -0.01 -0.10 0.05 -0.24 -0.09 0.61 0.07 0.03 -0.19 28 29 30 A A A Frequencies -- 1069.4973 1076.8383 1086.2800 Red. masses -- 1.7430 4.1969 1.6164 Frc consts -- 1.1747 2.8673 1.1238 IR Inten -- 36.2787 179.2455 55.1185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.09 0.03 -0.04 0.02 -0.02 0.03 -0.01 2 6 0.03 0.05 0.13 0.00 0.04 0.06 0.01 -0.01 -0.07 3 6 -0.03 0.07 -0.13 -0.01 -0.03 -0.03 0.02 0.03 0.03 4 1 -0.05 -0.33 0.00 -0.09 -0.20 0.11 0.07 0.27 -0.12 5 1 -0.03 0.11 -0.05 -0.17 -0.18 -0.22 0.14 0.15 0.19 6 1 0.24 -0.19 0.70 0.15 -0.01 0.05 0.00 0.06 -0.26 7 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 8 16 -0.01 0.00 0.00 -0.17 0.02 -0.05 -0.06 -0.01 -0.02 9 8 0.01 0.00 0.00 0.34 -0.04 0.11 0.12 -0.01 0.04 10 6 0.03 -0.08 0.00 -0.06 0.07 0.02 0.06 -0.05 -0.02 11 1 0.04 -0.21 0.37 0.23 0.21 -0.65 -0.27 -0.21 0.75 12 6 0.00 -0.02 0.01 0.02 -0.03 0.00 -0.01 0.03 0.00 13 6 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 14 1 -0.07 -0.05 0.10 -0.06 -0.05 -0.02 0.05 0.05 -0.01 15 1 0.05 -0.03 0.10 0.13 -0.02 0.01 -0.09 0.02 -0.02 16 6 -0.01 0.00 0.01 -0.03 -0.03 -0.04 0.01 0.02 0.03 17 6 0.00 0.00 -0.02 0.04 0.01 0.04 -0.02 -0.01 -0.02 18 1 -0.02 -0.01 0.06 -0.10 0.08 -0.10 0.05 -0.05 0.08 19 1 -0.03 0.01 0.05 0.05 -0.19 -0.05 -0.03 0.10 0.04 31 32 33 A A A Frequencies -- 1115.3935 1146.6354 1192.4204 Red. masses -- 1.7666 1.1693 1.2257 Frc consts -- 1.2949 0.9058 1.0268 IR Inten -- 88.9101 1.9940 3.3485 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 3 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 4 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 5 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 -0.01 0.06 0.09 6 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.36 7 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 8 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 9 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 11 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 12 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 13 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 14 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 15 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.01 0.00 -0.01 16 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 17 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 18 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 19 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 34 35 36 A A A Frequencies -- 1198.2988 1230.1052 1263.0288 Red. masses -- 1.9582 2.0930 1.8207 Frc consts -- 1.6567 1.8659 1.7112 IR Inten -- 20.9633 8.1453 42.5636 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 2 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 3 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 4 1 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 5 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 6 1 -0.03 -0.22 0.56 -0.19 0.23 -0.59 -0.06 0.06 -0.02 7 8 0.00 0.03 0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 8 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 9 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 11 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 12 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 13 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 14 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 15 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 16 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 17 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 18 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 19 1 0.00 0.11 0.01 0.00 0.00 0.00 -0.04 0.29 0.04 37 38 39 A A A Frequencies -- 1311.3829 1313.6792 1330.6972 Red. masses -- 2.1571 2.4646 1.2082 Frc consts -- 2.1857 2.5060 1.2605 IR Inten -- 13.4230 7.9051 18.7310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 -0.11 -0.02 0.09 -0.08 -0.01 0.01 -0.02 2 6 -0.05 0.01 -0.08 0.01 -0.08 -0.04 -0.02 0.01 -0.01 3 6 0.07 0.03 0.16 0.04 0.01 0.09 0.01 0.00 0.01 4 1 -0.07 -0.62 0.14 -0.01 -0.15 0.01 0.00 0.04 -0.02 5 1 -0.19 -0.28 -0.34 -0.16 -0.27 -0.33 -0.01 -0.02 -0.02 6 1 -0.10 0.00 0.00 0.12 -0.11 0.05 0.07 -0.03 0.03 7 8 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 8 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 -0.10 0.02 0.10 -0.04 0.10 0.05 -0.02 0.04 11 1 -0.16 0.00 -0.06 0.11 -0.03 0.02 -0.07 0.05 -0.06 12 6 0.04 -0.08 0.00 -0.08 0.17 0.01 0.03 0.01 0.01 13 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 0.01 0.01 14 1 -0.17 -0.21 -0.09 0.39 0.47 0.18 -0.24 -0.33 -0.12 15 1 -0.17 0.05 -0.03 0.34 -0.12 0.07 -0.39 0.16 -0.08 16 6 0.10 0.06 0.04 -0.15 -0.10 -0.07 -0.07 0.01 -0.02 17 6 -0.02 -0.02 -0.01 0.02 0.01 0.01 -0.02 0.05 0.00 18 1 -0.09 0.04 -0.04 -0.01 0.00 0.00 0.46 -0.17 0.16 19 1 -0.02 0.30 0.04 0.00 -0.25 -0.02 -0.01 -0.57 -0.08 40 41 42 A A A Frequencies -- 1350.2049 1734.2478 1790.7721 Red. masses -- 1.4352 8.5866 9.7853 Frc consts -- 1.5416 15.2158 18.4886 IR Inten -- 48.4730 12.5996 9.0942 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.15 0.55 0.12 -0.01 0.02 0.00 2 6 -0.01 -0.02 -0.01 0.02 0.04 0.00 0.01 0.01 0.01 3 6 0.00 0.00 0.00 -0.17 -0.52 -0.21 0.00 -0.01 0.00 4 1 0.01 0.04 -0.01 0.11 0.02 0.30 0.00 -0.02 0.00 5 1 0.00 -0.01 0.00 0.05 -0.22 0.22 0.00 -0.01 0.01 6 1 0.15 -0.06 0.04 0.07 -0.09 0.19 -0.02 0.03 0.01 7 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.03 0.00 -0.01 -0.05 -0.01 -0.05 0.02 -0.02 11 1 0.16 -0.06 0.07 0.07 -0.08 0.22 0.10 -0.04 0.05 12 6 0.01 0.11 0.02 0.01 -0.01 0.00 -0.23 0.00 -0.07 13 6 0.07 0.00 0.02 -0.01 0.00 0.00 0.20 0.04 0.06 14 1 -0.22 -0.34 -0.12 0.00 0.00 0.00 0.08 -0.08 0.01 15 1 -0.51 0.21 -0.10 0.00 0.00 0.00 -0.01 0.12 0.02 16 6 -0.07 -0.09 -0.04 0.00 0.02 0.00 0.37 -0.53 0.08 17 6 0.05 -0.04 0.01 0.00 -0.01 0.00 -0.29 0.43 -0.06 18 1 -0.47 0.17 -0.16 0.00 -0.01 0.00 0.10 0.25 0.08 19 1 0.02 0.37 0.06 0.00 0.01 0.00 -0.26 -0.01 -0.10 43 44 45 A A A Frequencies -- 1804.9804 2706.3444 2719.9796 Red. masses -- 9.9162 1.0677 1.0706 Frc consts -- 19.0345 4.6075 4.6666 IR Inten -- 0.7745 56.4719 41.4088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 3 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 5 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 6 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 7 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 11 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 12 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 15 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 -0.01 16 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 18 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.21 -0.05 19 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.17 0.01 -0.07 46 47 48 A A A Frequencies -- 2723.7913 2728.9404 2756.4133 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7831 4.7973 4.8031 IR Inten -- 86.2651 70.7769 107.4791 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 4 1 -0.01 0.00 -0.01 0.02 0.01 0.04 0.38 0.22 0.79 5 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.04 0.34 -0.22 6 1 0.02 0.09 0.03 0.01 0.03 0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.01 0.02 0.01 0.00 -0.01 -0.01 11 1 0.03 0.09 0.03 -0.08 -0.25 -0.09 0.03 0.09 0.03 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 -0.08 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 14 1 -0.55 0.43 -0.07 -0.11 0.08 -0.01 0.00 0.00 0.00 15 1 0.22 0.61 0.16 0.05 0.13 0.04 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 -0.01 -0.01 0.06 0.04 0.03 0.00 0.00 0.00 18 1 0.03 0.11 0.03 -0.17 -0.59 -0.14 0.00 -0.01 0.00 19 1 0.13 -0.01 0.05 -0.64 0.05 -0.25 0.02 0.00 0.01 49 50 51 A A A Frequencies -- 2773.3613 2781.2508 2789.7456 Red. masses -- 1.0809 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8371 IR Inten -- 153.5809 176.4309 145.1527 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 4 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 0.02 0.01 0.05 5 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 0.01 -0.06 0.04 6 1 0.02 0.05 0.02 0.01 0.03 0.01 -0.01 -0.02 -0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.06 -0.02 0.00 0.01 0.00 0.01 0.04 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.00 0.00 -0.05 -0.02 -0.02 0.03 0.01 0.01 14 1 -0.06 0.05 -0.01 0.45 -0.39 0.05 -0.25 0.21 -0.03 15 1 -0.02 -0.07 -0.02 0.17 0.59 0.15 -0.09 -0.31 -0.08 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.03 -0.05 0.01 18 1 0.01 0.03 0.01 0.11 0.32 0.09 0.21 0.58 0.16 19 1 -0.03 0.00 -0.01 -0.29 0.00 -0.12 -0.56 0.00 -0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 16 and mass 31.97207 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 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 -- 1083.910651841.414692089.05331 X 0.99940 -0.01032 0.03313 Y 0.01007 0.99992 0.00784 Z -0.03321 -0.00750 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07991 0.04704 0.04146 Rotational constants (GHZ): 1.66503 0.98008 0.86390 Zero-point vibrational energy 353085.7 (Joules/Mol) 84.38951 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.46 165.02 249.01 312.32 415.09 (Kelvin) 432.20 502.20 521.26 567.42 641.24 676.77 762.10 805.69 877.06 885.44 905.75 1006.38 1083.09 1179.29 1210.16 1237.79 1338.23 1363.67 1388.98 1477.74 1482.39 1498.90 1538.77 1549.33 1562.91 1604.80 1649.75 1715.62 1724.08 1769.84 1817.21 1886.79 1890.09 1914.57 1942.64 2495.19 2576.52 2596.96 3893.82 3913.44 3918.92 3926.33 3965.86 3990.24 4001.59 4013.82 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099696 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065608 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.983 95.396 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.319 Vibration 1 0.597 1.973 4.409 Vibration 2 0.608 1.937 3.188 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.736 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138970D-45 -45.857079 -105.589826 Total V=0 0.100181D+17 16.000786 36.843170 Vib (Bot) 0.222082D-59 -59.653487 -137.357229 Vib (Bot) 1 0.335800D+01 0.526080 1.211344 Vib (Bot) 2 0.178387D+01 0.251364 0.578787 Vib (Bot) 3 0.116322D+01 0.065663 0.151196 Vib (Bot) 4 0.912339D+00 -0.039844 -0.091744 Vib (Bot) 5 0.663389D+00 -0.178232 -0.410394 Vib (Bot) 6 0.632948D+00 -0.198632 -0.457367 Vib (Bot) 7 0.528903D+00 -0.276624 -0.636950 Vib (Bot) 8 0.505146D+00 -0.296583 -0.682908 Vib (Bot) 9 0.453795D+00 -0.343140 -0.790109 Vib (Bot) 10 0.386116D+00 -0.413283 -0.951618 Vib (Bot) 11 0.358478D+00 -0.445538 -1.025889 Vib (Bot) 12 0.302017D+00 -0.519969 -1.197273 Vib (Bot) 13 0.277551D+00 -0.556657 -1.281750 Vib (Bot) 14 0.242532D+00 -0.615231 -1.416623 Vib (Bot) 15 0.238780D+00 -0.622003 -1.432214 Vib (V=0) 0.160095D+03 2.204378 5.075767 Vib (V=0) 1 0.389502D+01 0.590509 1.359698 Vib (V=0) 2 0.235262D+01 0.371552 0.855530 Vib (V=0) 3 0.176613D+01 0.247023 0.568792 Vib (V=0) 4 0.154037D+01 0.187624 0.432020 Vib (V=0) 5 0.133071D+01 0.124084 0.285715 Vib (V=0) 6 0.130661D+01 0.116147 0.267437 Vib (V=0) 7 0.122783D+01 0.089139 0.205250 Vib (V=0) 8 0.121075D+01 0.083056 0.191244 Vib (V=0) 9 0.117523D+01 0.070121 0.161460 Vib (V=0) 10 0.113173D+01 0.053744 0.123749 Vib (V=0) 11 0.111523D+01 0.047364 0.109059 Vib (V=0) 12 0.108414D+01 0.035083 0.080783 Vib (V=0) 13 0.107187D+01 0.030142 0.069404 Vib (V=0) 14 0.105572D+01 0.023548 0.054220 Vib (V=0) 15 0.105409D+01 0.022878 0.052678 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730960D+06 5.863894 13.502114 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001657 -0.000021452 0.000008105 2 6 0.000010884 0.000022974 -0.000031904 3 6 -0.000009264 -0.000009396 0.000013185 4 1 -0.000000880 0.000003185 -0.000003078 5 1 0.000000326 0.000000598 0.000001461 6 1 0.000005222 -0.000011806 0.000007613 7 8 -0.000026603 -0.000020651 -0.000013249 8 16 -0.000007205 0.000030493 0.000032403 9 8 0.000015555 -0.000012741 0.000003383 10 6 0.000023961 0.000021855 -0.000035240 11 1 -0.000004151 -0.000001070 0.000002577 12 6 0.000010706 0.000012086 0.000012695 13 6 -0.000005102 -0.000006686 -0.000001409 14 1 -0.000000458 0.000000036 -0.000001008 15 1 -0.000000054 0.000002473 0.000001236 16 6 -0.000016076 -0.000002450 0.000002149 17 6 0.000008153 -0.000004786 0.000012867 18 1 -0.000000843 -0.000001804 -0.000007494 19 1 -0.000002513 -0.000000860 -0.000004290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035240 RMS 0.000013230 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029360 RMS 0.000005743 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 --- 0.00237 0.00775 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02931 Eigenvalues --- 0.03437 0.03846 0.04408 0.04495 0.04933 Eigenvalues --- 0.05571 0.05670 0.08166 0.08477 0.08557 Eigenvalues --- 0.08652 0.09525 0.09726 0.09957 0.10555 Eigenvalues --- 0.10639 0.10683 0.13682 0.14405 0.14870 Eigenvalues --- 0.15878 0.16367 0.19899 0.25077 0.25899 Eigenvalues --- 0.26171 0.26821 0.26903 0.27140 0.27827 Eigenvalues --- 0.28045 0.28221 0.30541 0.32663 0.34458 Eigenvalues --- 0.36092 0.43425 0.48662 0.64701 0.77174 Eigenvalues --- 0.78155 Angle between quadratic step and forces= 58.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022281 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53825 0.00000 0.00000 -0.00002 -0.00002 2.53823 R2 2.04813 0.00000 0.00000 -0.00003 -0.00003 2.04811 R3 2.82286 0.00002 0.00000 0.00011 0.00011 2.82298 R4 2.84926 0.00001 0.00000 0.00010 0.00010 2.84936 R5 2.09382 0.00000 0.00000 0.00001 0.00001 2.09383 R6 2.73386 -0.00001 0.00000 -0.00013 -0.00013 2.73373 R7 2.89135 0.00000 0.00000 0.00000 0.00000 2.89135 R8 2.04077 0.00000 0.00000 -0.00001 -0.00001 2.04077 R9 3.20648 0.00003 0.00000 0.00024 0.00024 3.20672 R10 2.75190 0.00002 0.00000 0.00005 0.00005 2.75194 R11 3.55471 -0.00002 0.00000 -0.00028 -0.00028 3.55444 R12 2.08744 0.00000 0.00000 0.00001 0.00001 2.08746 R13 2.84725 0.00000 0.00000 0.00003 0.00003 2.84728 R14 2.51880 0.00001 0.00000 0.00001 0.00001 2.51880 R15 2.80695 -0.00001 0.00000 -0.00003 -0.00003 2.80692 R16 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R17 2.04360 0.00000 0.00000 -0.00001 -0.00001 2.04359 R18 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R19 2.04055 -0.00001 0.00000 -0.00003 -0.00003 2.04051 R20 2.04231 0.00000 0.00000 0.00003 0.00003 2.04233 A1 2.18562 0.00000 0.00000 0.00006 0.00006 2.18568 A2 2.02701 0.00000 0.00000 -0.00002 -0.00002 2.02699 A3 2.06986 0.00000 0.00000 -0.00004 -0.00004 2.06983 A4 2.00672 -0.00001 0.00000 -0.00018 -0.00018 2.00654 A5 1.90223 0.00000 0.00000 0.00012 0.00012 1.90235 A6 1.89181 -0.00001 0.00000 -0.00016 -0.00016 1.89165 A7 1.80282 0.00000 0.00000 0.00005 0.00005 1.80287 A8 1.99781 0.00001 0.00000 0.00013 0.00013 1.99794 A9 1.85249 0.00000 0.00000 0.00008 0.00008 1.85256 A10 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A11 2.19466 0.00000 0.00000 0.00001 0.00001 2.19467 A12 2.07902 0.00000 0.00000 0.00001 0.00001 2.07902 A13 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04353 A14 1.94756 0.00000 0.00000 -0.00020 -0.00020 1.94737 A15 1.68753 0.00000 0.00000 -0.00003 -0.00003 1.68749 A16 1.86122 0.00001 0.00000 0.00009 0.00009 1.86131 A17 1.82077 0.00000 0.00000 0.00002 0.00002 1.82079 A18 1.97868 0.00000 0.00000 -0.00008 -0.00008 1.97860 A19 1.94074 -0.00001 0.00000 -0.00010 -0.00010 1.94064 A20 1.92645 0.00000 0.00000 0.00009 0.00009 1.92654 A21 1.79821 0.00001 0.00000 0.00018 0.00018 1.79838 A22 1.98311 0.00000 0.00000 -0.00007 -0.00007 1.98305 A23 2.13657 -0.00001 0.00000 -0.00002 -0.00002 2.13655 A24 1.95366 0.00000 0.00000 -0.00002 -0.00002 1.95365 A25 2.19292 0.00000 0.00000 0.00003 0.00003 2.19296 A26 2.15696 0.00000 0.00000 0.00001 0.00001 2.15696 A27 2.15402 0.00000 0.00000 0.00001 0.00001 2.15403 A28 1.97221 0.00000 0.00000 -0.00001 -0.00001 1.97219 A29 1.96578 0.00000 0.00000 0.00000 0.00000 1.96579 A30 2.13836 0.00000 0.00000 0.00000 0.00000 2.13835 A31 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A32 2.15879 0.00000 0.00000 0.00005 0.00005 2.15884 A33 2.15432 0.00000 0.00000 -0.00006 -0.00006 2.15426 A34 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 D1 -3.10247 0.00000 0.00000 -0.00005 -0.00005 -3.10252 D2 0.00818 0.00000 0.00000 -0.00002 -0.00002 0.00817 D3 -0.00166 0.00000 0.00000 -0.00001 -0.00001 -0.00167 D4 3.10898 0.00000 0.00000 0.00003 0.00003 3.10901 D5 -1.04237 0.00000 0.00000 -0.00007 -0.00007 -1.04244 D6 -3.13886 0.00000 0.00000 -0.00014 -0.00014 -3.13901 D7 0.88449 0.00000 0.00000 0.00010 0.00010 0.88459 D8 2.06127 0.00000 0.00000 -0.00002 -0.00002 2.06125 D9 -0.03522 0.00000 0.00000 -0.00010 -0.00010 -0.03532 D10 -2.29505 0.00000 0.00000 0.00015 0.00015 -2.29490 D11 3.10959 0.00000 0.00000 -0.00006 -0.00006 3.10953 D12 -0.00325 0.00000 0.00000 -0.00010 -0.00010 -0.00335 D13 1.09589 0.00000 0.00000 -0.00010 -0.00010 1.09579 D14 -2.01696 0.00000 0.00000 -0.00013 -0.00013 -2.01709 D15 -0.91302 0.00000 0.00000 -0.00016 -0.00016 -0.91319 D16 2.25732 0.00000 0.00000 -0.00020 -0.00020 2.25712 D17 -0.92518 0.00000 0.00000 0.00026 0.00026 -0.92492 D18 -3.06660 0.00001 0.00000 0.00038 0.00038 -3.06622 D19 1.10898 0.00000 0.00000 0.00018 0.00018 1.10916 D20 -2.18728 0.00001 0.00000 0.00039 0.00039 -2.18690 D21 0.94685 0.00001 0.00000 0.00026 0.00026 0.94712 D22 0.07823 0.00000 0.00000 0.00011 0.00011 0.07835 D23 -3.07081 0.00000 0.00000 -0.00001 -0.00001 -3.07082 D24 2.05474 0.00000 0.00000 0.00029 0.00029 2.05503 D25 -1.09430 0.00000 0.00000 0.00016 0.00016 -1.09414 D26 1.86729 0.00000 0.00000 -0.00026 -0.00026 1.86703 D27 -0.06798 0.00000 0.00000 -0.00029 -0.00029 -0.06828 D28 1.00760 0.00000 0.00000 0.00019 0.00019 1.00780 D29 3.13884 0.00000 0.00000 0.00016 0.00016 3.13900 D30 -1.02114 0.00000 0.00000 0.00023 0.00023 -1.02091 D31 -0.99848 0.00000 0.00000 0.00039 0.00039 -0.99809 D32 1.13275 0.00000 0.00000 0.00036 0.00036 1.13311 D33 -3.02723 0.00001 0.00000 0.00043 0.00043 -3.02680 D34 -0.78903 0.00000 0.00000 -0.00001 -0.00001 -0.78904 D35 2.36467 0.00000 0.00000 0.00002 0.00002 2.36468 D36 1.15227 0.00000 0.00000 0.00006 0.00006 1.15234 D37 -1.97722 0.00000 0.00000 0.00009 0.00009 -1.97713 D38 -3.04652 0.00000 0.00000 0.00025 0.00025 -3.04627 D39 0.10718 0.00000 0.00000 0.00027 0.00027 0.10745 D40 3.13195 0.00000 0.00000 -0.00007 -0.00007 3.13187 D41 -0.01040 0.00000 0.00000 -0.00010 -0.00010 -0.01050 D42 -0.00114 0.00000 0.00000 0.00007 0.00007 -0.00107 D43 3.13970 0.00000 0.00000 0.00004 0.00004 3.13974 D44 -0.10861 0.00000 0.00000 -0.00017 -0.00017 -0.10879 D45 3.02054 0.00000 0.00000 -0.00020 -0.00020 3.02035 D46 3.02523 0.00000 0.00000 -0.00030 -0.00030 3.02493 D47 -0.12879 0.00000 0.00000 -0.00033 -0.00033 -0.12912 D48 -0.01965 0.00000 0.00000 0.00012 0.00012 -0.01953 D49 3.12989 0.00000 0.00000 0.00001 0.00001 3.12989 D50 3.13555 0.00000 0.00000 0.00014 0.00014 3.13570 D51 0.00190 0.00000 0.00000 0.00003 0.00003 0.00194 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000897 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-2.354121D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3432 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0838 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4938 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5078 -DE/DX = 0.0 ! ! R5 R(2,6) 1.108 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4467 -DE/DX = 0.0 ! ! R7 R(2,12) 1.53 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0799 -DE/DX = 0.0 ! ! R9 R(7,8) 1.6968 -DE/DX = 0.0 ! ! R10 R(8,9) 1.4562 -DE/DX = 0.0 ! ! R11 R(8,10) 1.8811 -DE/DX = 0.0 ! ! R12 R(10,11) 1.1046 -DE/DX = 0.0 ! ! R13 R(10,16) 1.5067 -DE/DX = 0.0 ! ! R14 R(12,13) 1.3329 -DE/DX = 0.0 ! ! R15 R(12,16) 1.4854 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0816 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0814 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3359 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0798 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0807 -DE/DX = 0.0 ! ! A1 A(3,1,4) 125.2265 -DE/DX = 0.0 ! ! A2 A(3,1,10) 116.1391 -DE/DX = 0.0 ! ! A3 A(4,1,10) 118.5945 -DE/DX = 0.0 ! ! A4 A(3,2,6) 114.9766 -DE/DX = 0.0 ! ! A5 A(3,2,7) 108.9897 -DE/DX = 0.0 ! ! A6 A(3,2,12) 108.3925 -DE/DX = 0.0 ! ! A7 A(6,2,7) 103.2941 -DE/DX = 0.0 ! ! A8 A(6,2,12) 114.4661 -DE/DX = 0.0 ! ! A9 A(7,2,12) 106.1397 -DE/DX = 0.0 ! ! A10 A(1,3,2) 115.1133 -DE/DX = 0.0 ! ! A11 A(1,3,5) 125.7448 -DE/DX = 0.0 ! ! A12 A(2,3,5) 119.1188 -DE/DX = 0.0 ! ! A13 A(2,7,8) 117.0871 -DE/DX = 0.0 ! ! A14 A(7,8,9) 111.5871 -DE/DX = 0.0 ! ! A15 A(7,8,10) 96.6881 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.6399 -DE/DX = 0.0 ! ! A17 A(1,10,8) 104.3225 -DE/DX = 0.0 ! ! A18 A(1,10,11) 113.3698 -DE/DX = 0.0 ! ! A19 A(1,10,16) 111.1963 -DE/DX = 0.0 ! ! A20 A(8,10,11) 110.3774 -DE/DX = 0.0 ! ! A21 A(8,10,16) 103.0298 -DE/DX = 0.0 ! ! A22 A(11,10,16) 113.6241 -DE/DX = 0.0 ! ! A23 A(2,12,13) 122.4164 -DE/DX = 0.0 ! ! A24 A(2,12,16) 111.9367 -DE/DX = 0.0 ! ! A25 A(13,12,16) 125.6453 -DE/DX = 0.0 ! ! A26 A(12,13,14) 123.5845 -DE/DX = 0.0 ! ! A27 A(12,13,15) 123.4164 -DE/DX = 0.0 ! ! A28 A(14,13,15) 112.9991 -DE/DX = 0.0 ! ! A29 A(10,16,12) 112.6311 -DE/DX = 0.0 ! ! A30 A(10,16,17) 122.5187 -DE/DX = 0.0 ! ! A31 A(12,16,17) 124.8462 -DE/DX = 0.0 ! ! A32 A(16,17,18) 123.6895 -DE/DX = 0.0 ! ! A33 A(16,17,19) 123.4332 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.876 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -177.7583 -DE/DX = 0.0 ! ! D2 D(4,1,3,5) 0.4687 -DE/DX = 0.0 ! ! D3 D(10,1,3,2) -0.0954 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) 178.1316 -DE/DX = 0.0 ! ! D5 D(3,1,10,8) -59.7236 -DE/DX = 0.0 ! ! D6 D(3,1,10,11) -179.8436 -DE/DX = 0.0 ! ! D7 D(3,1,10,16) 50.6773 -DE/DX = 0.0 ! ! D8 D(4,1,10,8) 118.1022 -DE/DX = 0.0 ! ! D9 D(4,1,10,11) -2.0179 -DE/DX = 0.0 ! ! D10 D(4,1,10,16) -131.497 -DE/DX = 0.0 ! ! D11 D(6,2,3,1) 178.1666 -DE/DX = 0.0 ! ! D12 D(6,2,3,5) -0.1863 -DE/DX = 0.0 ! ! D13 D(7,2,3,1) 62.7897 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) -115.5631 -DE/DX = 0.0 ! ! D15 D(12,2,3,1) -52.3123 -DE/DX = 0.0 ! ! D16 D(12,2,3,5) 129.3349 -DE/DX = 0.0 ! ! D17 D(3,2,7,8) -53.009 -DE/DX = 0.0 ! ! D18 D(6,2,7,8) -175.7033 -DE/DX = 0.0 ! ! D19 D(12,2,7,8) 63.5398 -DE/DX = 0.0 ! ! D20 D(3,2,12,13) -125.3222 -DE/DX = 0.0 ! ! D21 D(3,2,12,16) 54.2507 -DE/DX = 0.0 ! ! D22 D(6,2,12,13) 4.4825 -DE/DX = 0.0 ! ! D23 D(6,2,12,16) -175.9446 -DE/DX = 0.0 ! ! D24 D(7,2,12,13) 117.7281 -DE/DX = 0.0 ! ! D25 D(7,2,12,16) -62.699 -DE/DX = 0.0 ! ! D26 D(2,7,8,9) 106.9879 -DE/DX = 0.0 ! ! D27 D(2,7,8,10) -3.8951 -DE/DX = 0.0 ! ! D28 D(7,8,10,1) 57.7314 -DE/DX = 0.0 ! ! D29 D(7,8,10,11) 179.842 -DE/DX = 0.0 ! ! D30 D(7,8,10,16) -58.5071 -DE/DX = 0.0 ! ! D31 D(9,8,10,1) -57.2089 -DE/DX = 0.0 ! ! D32 D(9,8,10,11) 64.9017 -DE/DX = 0.0 ! ! D33 D(9,8,10,16) -173.4474 -DE/DX = 0.0 ! ! D34 D(1,10,16,12) -45.208 -DE/DX = 0.0 ! ! D35 D(1,10,16,17) 135.4854 -DE/DX = 0.0 ! ! D36 D(8,10,16,12) 66.0203 -DE/DX = 0.0 ! ! D37 D(8,10,16,17) -113.2863 -DE/DX = 0.0 ! ! D38 D(11,10,16,12) -174.5526 -DE/DX = 0.0 ! ! D39 D(11,10,16,17) 6.1408 -DE/DX = 0.0 ! ! D40 D(2,12,13,14) 179.4472 -DE/DX = 0.0 ! ! D41 D(2,12,13,15) -0.5958 -DE/DX = 0.0 ! ! D42 D(16,12,13,14) -0.0652 -DE/DX = 0.0 ! ! D43 D(16,12,13,15) 179.8917 -DE/DX = 0.0 ! ! D44 D(2,12,16,10) -6.2232 -DE/DX = 0.0 ! ! D45 D(2,12,16,17) 173.0644 -DE/DX = 0.0 ! ! D46 D(13,12,16,10) 173.3332 -DE/DX = 0.0 ! ! D47 D(13,12,16,17) -7.3793 -DE/DX = 0.0 ! ! D48 D(10,16,17,18) -1.1259 -DE/DX = 0.0 ! ! D49 D(10,16,17,19) 179.3292 -DE/DX = 0.0 ! ! D50 D(12,16,17,18) 179.654 -DE/DX = 0.0 ! ! 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000308,-0.00000033,-0.00000060,-0.00000146,-0.00000522,0.00001181,-0.0 0000761,0.00002660,0.00002065,0.00001325,0.00000720,-0.00003049,-0.000 03240,-0.00001555,0.00001274,-0.00000338,-0.00002396,-0.00002185,0.000 03524,0.00000415,0.00000107,-0.00000258,-0.00001071,-0.00001209,-0.000 01269,0.00000510,0.00000669,0.00000141,0.00000046,-0.00000004,0.000001 01,0.00000005,-0.00000247,-0.00000124,0.00001608,0.00000245,-0.0000021 5,-0.00000815,0.00000479,-0.00001287,0.00000084,0.00000180,0.00000749, 0.00000251,0.00000086,0.00000429|||@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 29 13:40:37 2018.