Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5832. 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 14-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.03527 -1.2197 0.00026 C -2.31334 0.00542 0.00026 C -3.03121 1.22929 0.00063 C -4.45262 1.19992 0.00079 H -0.34426 -0.91954 0.00002 H -2.52328 -1.8988 -0.64904 C -0.89161 0.03497 0. C -2.30846 2.45401 0.00075 H -4.79403 1.97844 0.65058 C -0.93559 2.45408 0.00048 C -0.21958 1.23219 0.00002 H -2.87291 3.39856 0.00101 H -0.3749 3.40041 0.0003 H 0.88005 1.25866 -0.00017 O -4.35247 -1.18705 -0.3851 S -5.06851 0.03443 0.386 O -4.89096 -0.29845 2.26633 H -4.78288 1.43011 -0.9906 H -2.99642 -1.61999 0.99181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.422 estimate D2E/DX2 ! ! R2 R(1,6) 1.07 estimate D2E/DX2 ! ! R3 R(1,15) 1.3728 estimate D2E/DX2 ! ! R4 R(1,19) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.4189 estimate D2E/DX2 ! ! R6 R(2,7) 1.422 estimate D2E/DX2 ! ! R7 R(3,4) 1.4217 estimate D2E/DX2 ! ! R8 R(3,8) 1.4221 estimate D2E/DX2 ! ! R9 R(4,9) 1.07 estimate D2E/DX2 ! ! R10 R(4,16) 1.3733 estimate D2E/DX2 ! ! R11 R(4,18) 1.07 estimate D2E/DX2 ! ! R12 R(5,7) 1.1003 estimate D2E/DX2 ! ! R13 R(7,11) 1.3729 estimate D2E/DX2 ! ! R14 R(8,10) 1.3729 estimate D2E/DX2 ! ! R15 R(8,12) 1.1003 estimate D2E/DX2 ! ! R16 R(10,11) 1.4162 estimate D2E/DX2 ! ! R17 R(10,13) 1.1 estimate D2E/DX2 ! ! R18 R(11,14) 1.0999 estimate D2E/DX2 ! ! R19 R(15,16) 1.6122 estimate D2E/DX2 ! ! R20 R(16,17) 1.9178 estimate D2E/DX2 ! ! A1 A(2,1,6) 107.6901 estimate D2E/DX2 ! ! A2 A(2,1,15) 117.8159 estimate D2E/DX2 ! ! A3 A(2,1,19) 107.6901 estimate D2E/DX2 ! ! A4 A(6,1,15) 107.6901 estimate D2E/DX2 ! ! A5 A(6,1,19) 107.91 estimate D2E/DX2 ! ! A6 A(15,1,19) 107.6901 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.0959 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.7004 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.2037 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.2103 estimate D2E/DX2 ! ! A11 A(2,3,8) 119.0596 estimate D2E/DX2 ! ! A12 A(4,3,8) 121.73 estimate D2E/DX2 ! ! A13 A(3,4,9) 107.7004 estimate D2E/DX2 ! ! A14 A(3,4,16) 117.7705 estimate D2E/DX2 ! ! A15 A(3,4,18) 107.7004 estimate D2E/DX2 ! ! A16 A(9,4,16) 107.7004 estimate D2E/DX2 ! ! A17 A(9,4,18) 107.9178 estimate D2E/DX2 ! ! A18 A(16,4,18) 107.7004 estimate D2E/DX2 ! ! A19 A(2,7,5) 118.6409 estimate D2E/DX2 ! ! A20 A(2,7,11) 120.4968 estimate D2E/DX2 ! ! A21 A(5,7,11) 120.8623 estimate D2E/DX2 ! ! A22 A(3,8,10) 120.5491 estimate D2E/DX2 ! ! A23 A(3,8,12) 118.5913 estimate D2E/DX2 ! ! A24 A(10,8,12) 120.8596 estimate D2E/DX2 ! ! A25 A(8,10,11) 120.3669 estimate D2E/DX2 ! ! A26 A(8,10,13) 120.6492 estimate D2E/DX2 ! ! A27 A(11,10,13) 118.9839 estimate D2E/DX2 ! ! A28 A(7,11,10) 120.3239 estimate D2E/DX2 ! ! A29 A(7,11,14) 120.685 estimate D2E/DX2 ! ! A30 A(10,11,14) 118.991 estimate D2E/DX2 ! ! A31 A(1,15,16) 108.0534 estimate D2E/DX2 ! ! A32 A(4,16,15) 108.0369 estimate D2E/DX2 ! ! A33 A(4,16,17) 112.3829 estimate D2E/DX2 ! ! A34 A(15,16,17) 107.2361 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 140.4529 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -39.5517 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 18.522 estimate D2E/DX2 ! ! D4 D(15,1,2,7) -161.4827 estimate D2E/DX2 ! ! D5 D(19,1,2,3) -103.409 estimate D2E/DX2 ! ! D6 D(19,1,2,7) 76.5864 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -47.1524 estimate D2E/DX2 ! ! D8 D(6,1,15,16) -169.0834 estimate D2E/DX2 ! ! D9 D(19,1,15,16) 74.7785 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -0.0096 estimate D2E/DX2 ! ! D11 D(1,2,3,8) 179.9947 estimate D2E/DX2 ! ! D12 D(7,2,3,4) 179.995 estimate D2E/DX2 ! ! D13 D(7,2,3,8) -0.0008 estimate D2E/DX2 ! ! D14 D(1,2,7,5) -0.0135 estimate D2E/DX2 ! ! D15 D(1,2,7,11) -179.9995 estimate D2E/DX2 ! ! D16 D(3,2,7,5) 179.9818 estimate D2E/DX2 ! ! D17 D(3,2,7,11) -0.0042 estimate D2E/DX2 ! ! D18 D(2,3,4,9) 140.4133 estimate D2E/DX2 ! ! D19 D(2,3,4,16) 18.4921 estimate D2E/DX2 ! ! D20 D(2,3,4,18) -103.429 estimate D2E/DX2 ! ! D21 D(8,3,4,9) -39.5911 estimate D2E/DX2 ! ! D22 D(8,3,4,16) -161.5122 estimate D2E/DX2 ! ! D23 D(8,3,4,18) 76.5667 estimate D2E/DX2 ! ! D24 D(2,3,8,10) 0.0014 estimate D2E/DX2 ! ! D25 D(2,3,8,12) 179.9984 estimate D2E/DX2 ! ! D26 D(4,3,8,10) -179.9942 estimate D2E/DX2 ! ! D27 D(4,3,8,12) 0.0027 estimate D2E/DX2 ! ! D28 D(3,4,16,15) -47.1015 estimate D2E/DX2 ! ! D29 D(3,4,16,17) 71.0054 estimate D2E/DX2 ! ! D30 D(9,4,16,15) -169.0226 estimate D2E/DX2 ! ! D31 D(9,4,16,17) -50.9157 estimate D2E/DX2 ! ! D32 D(18,4,16,15) 74.8196 estimate D2E/DX2 ! ! D33 D(18,4,16,17) -167.0735 estimate D2E/DX2 ! ! D34 D(2,7,11,10) 0.0084 estimate D2E/DX2 ! ! D35 D(2,7,11,14) 179.9987 estimate D2E/DX2 ! ! D36 D(5,7,11,10) -179.9773 estimate D2E/DX2 ! ! D37 D(5,7,11,14) 0.013 estimate D2E/DX2 ! ! D38 D(3,8,10,11) 0.0027 estimate D2E/DX2 ! ! D39 D(3,8,10,13) 179.9839 estimate D2E/DX2 ! ! D40 D(12,8,10,11) -179.9941 estimate D2E/DX2 ! ! D41 D(12,8,10,13) -0.013 estimate D2E/DX2 ! ! D42 D(8,10,11,7) -0.0078 estimate D2E/DX2 ! ! D43 D(8,10,11,14) -179.9982 estimate D2E/DX2 ! ! D44 D(13,10,11,7) -179.9892 estimate D2E/DX2 ! ! D45 D(13,10,11,14) 0.0203 estimate D2E/DX2 ! ! D46 D(1,15,16,4) 61.791 estimate D2E/DX2 ! ! D47 D(1,15,16,17) -59.5634 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.035273 -1.219699 0.000263 2 6 0 -2.313335 0.005422 0.000263 3 6 0 -3.031205 1.229288 0.000633 4 6 0 -4.452621 1.199915 0.000787 5 1 0 -0.344262 -0.919543 0.000020 6 1 0 -2.523283 -1.898797 -0.649038 7 6 0 -0.891608 0.034965 0.000000 8 6 0 -2.308455 2.454014 0.000748 9 1 0 -4.794031 1.978442 0.650583 10 6 0 -0.935594 2.454082 0.000475 11 6 0 -0.219582 1.232190 0.000016 12 1 0 -2.872911 3.398555 0.001008 13 1 0 -0.374902 3.400413 0.000297 14 1 0 0.880046 1.258655 -0.000166 15 8 0 -4.352472 -1.187045 -0.385098 16 16 0 -5.068515 0.034432 0.386000 17 8 0 -4.890962 -0.298446 2.266335 18 1 0 -4.782878 1.430110 -0.990597 19 1 0 -2.996419 -1.619988 0.991807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422011 0.000000 3 C 2.448990 1.418868 0.000000 4 C 2.804177 2.450175 1.421719 0.000000 5 H 2.707699 2.175502 3.440514 4.622847 0.000000 6 H 1.070000 2.022800 3.234961 3.707645 2.475550 7 C 2.483844 1.422034 2.450364 3.746722 1.100306 8 C 3.744921 2.448597 1.422083 2.483991 3.903709 9 H 3.707324 3.235672 2.022677 1.070000 5.349952 10 C 4.231468 2.809645 2.427284 3.733954 3.425058 11 C 3.733614 2.426677 2.811625 4.233162 2.155342 12 H 4.621107 3.438965 2.175035 2.707305 5.004002 13 H 5.331323 3.909410 3.430704 4.633571 4.320065 14 H 4.633785 3.430492 3.911361 5.332991 2.498695 15 O 1.372801 2.393441 2.780863 2.420024 4.035545 16 S 2.419857 2.782202 2.393077 1.373340 4.835040 17 O 3.070402 3.445515 3.305461 2.751352 5.118048 18 H 3.325268 3.018307 2.022677 1.070000 5.118935 19 H 1.070000 2.022800 3.016953 3.324830 2.916882 6 7 8 9 10 6 H 0.000000 7 C 2.612097 0.000000 8 C 4.406284 2.803436 0.000000 9 H 4.677424 4.407864 2.612765 0.000000 10 C 4.678694 2.419517 1.372861 3.941625 0.000000 11 C 3.940988 1.372941 2.419968 4.680354 1.416225 12 H 5.348527 3.903755 1.100349 2.475756 2.155279 13 H 5.754894 3.404883 2.152742 4.687597 1.099963 14 H 4.687557 2.153178 3.405205 5.756450 2.173843 15 O 1.980451 3.690418 4.193351 3.359750 5.008146 16 S 3.359595 4.194704 3.690626 1.981040 4.804619 17 O 4.082453 4.608933 4.402075 2.793613 5.324985 18 H 4.037827 4.250845 2.855505 1.730394 4.102722 19 H 1.730308 2.855307 4.248880 4.036897 4.672021 11 12 13 14 15 11 C 0.000000 12 H 3.425389 0.000000 13 H 2.173779 2.498010 0.000000 14 H 1.099946 4.320169 2.482342 0.000000 15 O 4.804351 4.833830 6.083943 5.788684 0.000000 16 S 5.009566 4.035618 5.788660 6.085492 1.612240 17 O 5.413025 4.782473 6.261891 6.392661 2.847750 18 H 4.673772 2.916510 4.928916 5.751439 2.720547 19 H 4.102364 5.116904 5.749771 4.929257 1.980451 16 17 18 19 16 S 0.000000 17 O 1.917810 0.000000 18 H 1.981040 3.688792 0.000000 19 H 2.719869 2.638216 4.052709 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 0.585510 1.580455 -0.179302 2 6 0 -0.579595 0.771446 -0.078550 3 6 0 -0.459773 -0.633519 -0.236352 4 6 0 0.820674 -1.196389 -0.491143 5 1 0 -1.942635 2.424824 0.297307 6 1 0 0.318414 2.470576 -0.709626 7 6 0 -1.860409 1.334301 0.176185 8 6 0 -1.625417 -1.441846 -0.135332 9 1 0 0.893392 -2.105778 0.067985 10 6 0 -2.850105 -0.872587 0.111305 11 6 0 -2.969123 0.529831 0.268638 12 1 0 -1.523646 -2.530474 -0.259019 13 1 0 -3.752816 -1.496219 0.189501 14 1 0 -3.961296 0.961896 0.465597 15 8 0 1.687678 1.042343 -0.795941 16 16 0 1.924703 -0.434989 -0.195418 17 8 0 2.195355 -0.243874 1.693555 18 1 0 0.865804 -1.444760 -1.530939 19 1 0 0.872693 1.861858 0.812281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0980967 0.7881153 0.6749538 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 348.0625815578 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) = 0.183548297433 A.U. after 23 cycles NFock= 22 Conv=0.61D-08 -V/T= 1.0053 ********************************************************************** 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 -- -1.29763 -1.13867 -1.11870 -1.02332 -0.98009 Alpha occ. eigenvalues -- -0.90097 -0.86673 -0.81700 -0.81133 -0.72724 Alpha occ. eigenvalues -- -0.69163 -0.65799 -0.64918 -0.61974 -0.60301 Alpha occ. eigenvalues -- -0.57133 -0.55696 -0.55146 -0.52500 -0.49670 Alpha occ. eigenvalues -- -0.47818 -0.47291 -0.45505 -0.41384 -0.37862 Alpha occ. eigenvalues -- -0.36301 -0.35301 -0.31834 -0.30366 Alpha virt. eigenvalues -- -0.01791 -0.01289 -0.01079 0.01749 0.04702 Alpha virt. eigenvalues -- 0.07029 0.08324 0.09778 0.11714 0.12663 Alpha virt. eigenvalues -- 0.13954 0.14684 0.14994 0.15565 0.16140 Alpha virt. eigenvalues -- 0.16971 0.18240 0.18534 0.18817 0.19301 Alpha virt. eigenvalues -- 0.20144 0.20297 0.20433 0.20633 0.20838 Alpha virt. eigenvalues -- 0.21003 0.21488 0.23684 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110128 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.049586 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.949997 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.749437 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.841502 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830204 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 4.147489 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.162691 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.705592 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.132242 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.125250 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846360 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845343 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845093 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.464133 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.833674 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.821905 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.721910 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.817464 Mulliken charges: 1 1 C -0.110128 2 C -0.049586 3 C 0.050003 4 C -0.749437 5 H 0.158498 6 H 0.169796 7 C -0.147489 8 C -0.162691 9 H 0.294408 10 C -0.132242 11 C -0.125250 12 H 0.153640 13 H 0.154657 14 H 0.154907 15 O -0.464133 16 S 1.166326 17 O -0.821905 18 H 0.278090 19 H 0.182536 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242204 2 C -0.049586 3 C 0.050003 4 C -0.176939 7 C 0.011009 8 C -0.009050 10 C 0.022414 11 C 0.029657 15 O -0.464133 16 S 1.166326 17 O -0.821905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0020 Y= -1.2818 Z= -5.1139 Tot= 7.2674 N-N= 3.480625815578D+02 E-N=-6.229750162397D+02 KE=-3.450034628830D+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 0.034574254 -0.056693256 0.004642775 2 6 0.033585173 0.081570597 -0.005490416 3 6 0.115651094 0.012161713 -0.002624407 4 6 0.122575351 0.271983019 -0.080961238 5 1 -0.001894538 0.004288268 0.000272332 6 1 0.005168449 -0.025785979 -0.018464850 7 6 -0.011938045 -0.014583100 0.000163407 8 6 -0.018983738 -0.001585442 -0.000532798 9 1 -0.017070532 0.054022662 0.026559927 10 6 0.017936883 -0.000550608 -0.000243837 11 6 0.007766122 0.015940525 0.000284628 12 1 0.003549770 -0.003902289 0.000199430 13 1 -0.002495278 -0.004066452 0.000153280 14 1 -0.004646514 -0.000191648 0.000107045 15 8 -0.023619683 -0.022814265 -0.027400835 16 16 -0.245413570 -0.346851225 0.269990145 17 8 -0.002914418 0.027484023 -0.147362161 18 1 -0.013362408 0.029072512 -0.051466291 19 1 0.001531628 -0.019499054 0.032173865 ------------------------------------------------------------------- Cartesian Forces: Max 0.346851225 RMS 0.084868472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.402999566 RMS 0.048427943 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01805 0.01815 0.01839 0.02013 0.02019 Eigenvalues --- 0.02129 0.02159 0.02198 0.02289 0.02428 Eigenvalues --- 0.04845 0.05423 0.06665 0.08145 0.08312 Eigenvalues --- 0.09731 0.12102 0.12232 0.12513 0.12759 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17181 Eigenvalues --- 0.18667 0.20627 0.21431 0.22000 0.22623 Eigenvalues --- 0.24153 0.24672 0.33644 0.33648 0.33686 Eigenvalues --- 0.33688 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37764 0.39625 0.40094 0.41349 0.42249 Eigenvalues --- 0.42709 0.46653 0.48496 0.48831 0.49827 Eigenvalues --- 1.32857 RFO step: Lambda=-2.31587657D-01 EMin= 1.80487379D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.03749421 RMS(Int)= 0.00033381 Iteration 2 RMS(Cart)= 0.00046746 RMS(Int)= 0.00014589 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00014589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68721 0.10818 0.00000 0.07682 0.07667 2.76388 R2 2.02201 0.03004 0.00000 0.02731 0.02731 2.04931 R3 2.59422 0.07661 0.00000 0.05406 0.05416 2.64838 R4 2.02201 0.03717 0.00000 0.03378 0.03378 2.05579 R5 2.68127 0.01603 0.00000 0.00462 0.00437 2.68564 R6 2.68725 -0.00436 0.00000 -0.00505 -0.00507 2.68218 R7 2.68666 0.10014 0.00000 0.09087 0.09080 2.77746 R8 2.68735 -0.00537 0.00000 -0.00441 -0.00443 2.68292 R9 2.02201 0.06088 0.00000 0.05533 0.05533 2.07734 R10 2.59524 0.40300 0.00000 0.14175 0.14193 2.73717 R11 2.02201 0.05806 0.00000 0.05277 0.05277 2.07478 R12 2.07928 -0.00466 0.00000 -0.00450 -0.00450 2.07477 R13 2.59448 0.01173 0.00000 0.00869 0.00871 2.60319 R14 2.59433 0.00904 0.00000 0.00799 0.00801 2.60234 R15 2.07936 -0.00517 0.00000 -0.00500 -0.00500 2.07436 R16 2.67628 -0.00983 0.00000 -0.00684 -0.00681 2.66947 R17 2.07863 -0.00477 0.00000 -0.00461 -0.00461 2.07402 R18 2.07860 -0.00465 0.00000 -0.00449 -0.00449 2.07411 R19 3.04669 0.05341 0.00000 0.04278 0.04291 3.08960 R20 3.62413 -0.14952 0.00000 -0.19621 -0.19621 3.42792 A1 1.87955 -0.00044 0.00000 0.01807 0.01812 1.89767 A2 2.05628 0.01288 0.00000 -0.01245 -0.01241 2.04387 A3 1.87955 0.00777 0.00000 0.00958 0.00943 1.88898 A4 1.87955 -0.00464 0.00000 -0.00685 -0.00686 1.87269 A5 1.88338 -0.00337 0.00000 -0.00651 -0.00663 1.87675 A6 1.87955 -0.01336 0.00000 -0.00191 -0.00184 1.87771 A7 2.07862 0.03967 0.00000 0.01734 0.01702 2.09563 A8 2.12407 -0.02801 0.00000 -0.01302 -0.01278 2.11130 A9 2.08050 -0.01167 0.00000 -0.00432 -0.00424 2.07625 A10 2.08061 0.00355 0.00000 0.00412 0.00388 2.08449 A11 2.07798 0.00479 0.00000 0.00201 0.00204 2.08003 A12 2.12459 -0.00834 0.00000 -0.00613 -0.00593 2.11866 A13 1.87973 0.00647 0.00000 -0.00270 -0.00278 1.87694 A14 2.05548 -0.02577 0.00000 -0.00045 -0.00030 2.05519 A15 1.87973 -0.00332 0.00000 -0.01492 -0.01500 1.86472 A16 1.87973 0.01821 0.00000 0.01487 0.01479 1.89452 A17 1.88352 -0.01066 0.00000 -0.01471 -0.01487 1.86865 A18 1.87973 0.01524 0.00000 0.01613 0.01608 1.89580 A19 2.07068 -0.00323 0.00000 -0.00127 -0.00124 2.06944 A20 2.10307 0.00747 0.00000 0.00396 0.00390 2.10696 A21 2.10944 -0.00424 0.00000 -0.00269 -0.00266 2.10678 A22 2.10398 0.00185 0.00000 0.00148 0.00143 2.10541 A23 2.06981 0.00016 0.00000 0.00078 0.00081 2.07062 A24 2.10940 -0.00201 0.00000 -0.00227 -0.00224 2.10716 A25 2.10080 -0.00271 0.00000 -0.00227 -0.00227 2.09853 A26 2.10573 0.00128 0.00000 0.00102 0.00103 2.10675 A27 2.07666 0.00143 0.00000 0.00124 0.00124 2.07790 A28 2.10005 0.00026 0.00000 -0.00086 -0.00087 2.09918 A29 2.10635 -0.00021 0.00000 0.00031 0.00032 2.10667 A30 2.07679 -0.00004 0.00000 0.00055 0.00055 2.07734 A31 1.88589 0.02188 0.00000 0.03415 0.03455 1.92044 A32 1.88560 -0.04241 0.00000 -0.02287 -0.02289 1.86271 A33 1.96145 -0.01467 0.00000 -0.02165 -0.02189 1.93957 A34 1.87162 0.00679 0.00000 -0.00623 -0.00704 1.86459 D1 2.45137 -0.00942 0.00000 -0.00928 -0.00927 2.44210 D2 -0.69031 -0.00952 0.00000 -0.01135 -0.01138 -0.70168 D3 0.32327 -0.01195 0.00000 -0.00620 -0.00611 0.31716 D4 -2.81840 -0.01206 0.00000 -0.00828 -0.00822 -2.82662 D5 -1.80483 -0.00960 0.00000 -0.00274 -0.00259 -1.80742 D6 1.33668 -0.00971 0.00000 -0.00481 -0.00470 1.33198 D7 -0.82297 -0.01747 0.00000 -0.00156 -0.00131 -0.82427 D8 -2.95106 -0.02215 0.00000 -0.01123 -0.01109 -2.96215 D9 1.30513 -0.00900 0.00000 0.00086 0.00102 1.30616 D10 -0.00017 -0.01062 0.00000 -0.01018 -0.01019 -0.01035 D11 3.14150 -0.00556 0.00000 -0.00526 -0.00528 3.13622 D12 3.14150 -0.01052 0.00000 -0.00815 -0.00812 3.13339 D13 -0.00001 -0.00545 0.00000 -0.00324 -0.00321 -0.00322 D14 -0.00024 0.00163 0.00000 0.00226 0.00226 0.00202 D15 -3.14158 0.00464 0.00000 0.00493 0.00492 -3.13667 D16 3.14128 0.00152 0.00000 0.00019 0.00017 3.14145 D17 -0.00007 0.00454 0.00000 0.00286 0.00283 0.00276 D18 2.45067 0.00687 0.00000 0.01523 0.01518 2.46586 D19 0.32275 -0.00454 0.00000 -0.00204 -0.00206 0.32069 D20 -1.80518 -0.00396 0.00000 -0.01098 -0.01094 -1.81612 D21 -0.69100 0.00166 0.00000 0.01018 0.01016 -0.68084 D22 -2.81892 -0.00974 0.00000 -0.00709 -0.00708 -2.82600 D23 1.33634 -0.00917 0.00000 -0.01603 -0.01597 1.32037 D24 0.00003 0.00277 0.00000 0.00145 0.00144 0.00146 D25 3.14156 0.00026 0.00000 -0.00014 -0.00014 3.14142 D26 -3.14149 0.00797 0.00000 0.00649 0.00645 -3.13504 D27 0.00005 0.00546 0.00000 0.00490 0.00487 0.00492 D28 -0.82208 0.02236 0.00000 0.02760 0.02743 -0.79465 D29 1.23928 -0.00510 0.00000 -0.00748 -0.00720 1.23208 D30 -2.95000 0.01697 0.00000 0.01933 0.01913 -2.93087 D31 -0.88865 -0.01048 0.00000 -0.01575 -0.01551 -0.90415 D32 1.30585 0.01229 0.00000 0.02063 0.02040 1.32624 D33 -2.91598 -0.01517 0.00000 -0.01445 -0.01424 -2.93022 D34 0.00015 -0.00083 0.00000 -0.00062 -0.00062 -0.00047 D35 3.14157 -0.00177 0.00000 -0.00145 -0.00145 3.14012 D36 -3.14120 0.00225 0.00000 0.00210 0.00209 -3.13910 D37 0.00023 0.00131 0.00000 0.00128 0.00127 0.00150 D38 0.00005 0.00096 0.00000 0.00079 0.00079 0.00084 D39 3.14131 -0.00086 0.00000 -0.00029 -0.00028 3.14103 D40 -3.14149 0.00352 0.00000 0.00242 0.00240 -3.13909 D41 -0.00023 0.00171 0.00000 0.00134 0.00133 0.00110 D42 -0.00014 -0.00196 0.00000 -0.00123 -0.00122 -0.00135 D43 -3.14156 -0.00103 0.00000 -0.00041 -0.00041 3.14122 D44 -3.14140 -0.00017 0.00000 -0.00016 -0.00016 -3.14157 D45 0.00035 0.00076 0.00000 0.00065 0.00065 0.00100 D46 1.07846 -0.02958 0.00000 -0.02179 -0.02131 1.05715 D47 -1.03958 0.00786 0.00000 0.02041 0.02054 -1.01904 Item Value Threshold Converged? Maximum Force 0.403000 0.000450 NO RMS Force 0.048428 0.000300 NO Maximum Displacement 0.144576 0.001800 NO RMS Displacement 0.037589 0.001200 NO Predicted change in Energy=-1.031271D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.021139 -1.256975 0.014648 2 6 0 -2.297051 0.013753 0.004835 3 6 0 -3.013030 1.241396 0.009330 4 6 0 -4.482649 1.220390 0.010630 5 1 0 -0.331458 -0.906417 -0.009854 6 1 0 -2.517311 -1.949974 -0.650140 7 6 0 -0.878107 0.045737 -0.006575 8 6 0 -2.290940 2.463787 0.006293 9 1 0 -4.825001 2.031351 0.669080 10 6 0 -0.913870 2.465224 -0.002652 11 6 0 -0.201263 1.245533 -0.009955 12 1 0 -2.852856 3.406759 0.009645 13 1 0 -0.354398 3.409440 -0.005542 14 1 0 0.896011 1.269941 -0.017394 15 8 0 -4.370904 -1.225696 -0.361185 16 16 0 -5.139318 -0.006847 0.411471 17 8 0 -4.940419 -0.304170 2.189828 18 1 0 -4.805295 1.474214 -1.007660 19 1 0 -2.969271 -1.670481 1.019533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462584 0.000000 3 C 2.498391 1.421181 0.000000 4 C 2.876346 2.496567 1.469770 0.000000 5 H 2.712540 2.170365 3.435739 4.664345 0.000000 6 H 1.084450 2.081761 3.296283 3.788189 2.505380 7 C 2.508006 1.419350 2.446989 3.791152 1.097922 8 C 3.791745 2.450041 1.419740 2.519850 3.898475 9 H 3.807269 3.301887 2.083876 1.099282 5.411411 10 C 4.277341 2.814774 2.429891 3.779679 3.421582 11 C 3.770259 2.431014 2.811836 4.281509 2.155886 12 H 4.666772 3.438230 2.171278 2.726983 4.996130 13 H 5.374695 3.912122 3.430592 4.672758 4.315921 14 H 4.661587 3.431348 3.909237 5.378961 2.498654 15 O 1.401461 2.443577 2.840360 2.476705 4.067246 16 S 2.491380 2.871282 2.498185 1.448447 4.909405 17 O 3.053340 3.444222 3.295174 2.698656 5.142356 18 H 3.418731 3.073984 2.073810 1.097926 5.165098 19 H 1.087875 2.078013 3.082443 3.415455 2.932829 6 7 8 9 10 6 H 0.000000 7 C 2.661583 0.000000 8 C 4.468045 2.800577 0.000000 9 H 4.787142 4.469581 2.654760 0.000000 10 C 4.741754 2.419755 1.377100 3.992045 0.000000 11 C 3.998147 1.377549 2.418916 4.738940 1.412624 12 H 5.407632 3.898252 1.097705 2.493183 2.155529 13 H 5.815240 3.404229 2.155133 4.726578 1.097525 14 H 4.734869 2.155525 3.403305 5.812140 2.169006 15 O 2.010940 3.733888 4.251302 3.446158 5.069765 16 S 3.431862 4.281991 3.792289 2.078319 4.912947 17 O 4.079895 4.631307 4.410118 2.789382 5.356268 18 H 4.133733 4.297153 2.886059 1.766989 4.139485 19 H 1.752196 2.893314 4.310331 4.155733 4.730073 11 12 13 14 15 11 C 0.000000 12 H 3.420851 0.000000 13 H 2.169323 2.498506 0.000000 14 H 1.097571 4.315173 2.478128 0.000000 15 O 4.859654 4.888928 6.143557 5.838389 0.000000 16 S 5.111794 4.128205 5.894097 6.183794 1.634946 17 O 5.449791 4.783525 6.296200 6.435337 2.771502 18 H 4.716441 2.929447 4.955788 5.790272 2.810007 19 H 4.150283 5.178010 5.804648 4.966055 2.017124 16 17 18 19 16 S 0.000000 17 O 1.813978 0.000000 18 H 2.078231 3.661262 0.000000 19 H 2.801164 2.668674 4.167685 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 0.578048 1.616137 -0.162343 2 6 0 -0.610766 0.768793 -0.073573 3 6 0 -0.494320 -0.639551 -0.224445 4 6 0 0.825945 -1.231552 -0.482632 5 1 0 -1.974573 2.419459 0.281134 6 1 0 0.323880 2.516258 -0.711171 7 6 0 -1.892016 1.330775 0.165445 8 6 0 -1.659740 -1.444658 -0.128233 9 1 0 0.884846 -2.170631 0.085772 10 6 0 -2.890250 -0.872693 0.106516 11 6 0 -3.007497 0.527327 0.253844 12 1 0 -1.559641 -2.531391 -0.246336 13 1 0 -3.792064 -1.493825 0.180601 14 1 0 -3.997945 0.962070 0.440047 15 8 0 1.712436 1.062938 -0.771630 16 16 0 1.994846 -0.433126 -0.175738 17 8 0 2.211309 -0.252580 1.616207 18 1 0 0.852634 -1.497293 -1.547578 19 1 0 0.858945 1.915033 0.845243 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1098338 0.7690796 0.6530758 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 345.7864390481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000674 0.000605 -0.000570 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.760377651645E-01 A.U. after 17 cycles NFock= 16 Conv=0.86D-08 -V/T= 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025061018 -0.027730967 0.004127550 2 6 0.009879350 0.050475716 -0.005136548 3 6 0.061188706 0.000050133 -0.000952039 4 6 0.106229424 0.195850037 -0.057151650 5 1 -0.001190591 0.003441336 0.000149263 6 1 0.000124599 -0.014978265 -0.012325613 7 6 -0.012672326 -0.013086462 0.000450018 8 6 -0.019428332 -0.003817163 -0.000478205 9 1 -0.007796561 0.031203468 0.012335430 10 6 0.014280963 -0.001293937 -0.000380008 11 6 0.005812624 0.012717861 0.000251781 12 1 0.002931729 -0.002972272 0.000249598 13 1 -0.002283475 -0.003014390 0.000173797 14 1 -0.003704837 -0.000525401 0.000088086 15 8 -0.000653246 -0.011804630 -0.014772082 16 16 -0.165532641 -0.246790357 0.220817157 17 8 -0.006234034 0.024772289 -0.138928425 18 1 -0.006222252 0.018479719 -0.027358777 19 1 0.000209883 -0.010976716 0.018840667 ------------------------------------------------------------------- Cartesian Forces: Max 0.246790357 RMS 0.062473764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.276472486 RMS 0.033394812 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.08D-01 DEPred=-1.03D-01 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2220D-01 Trust test= 1.04D+00 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06473634 RMS(Int)= 0.02102103 Iteration 2 RMS(Cart)= 0.01894288 RMS(Int)= 0.00084198 Iteration 3 RMS(Cart)= 0.00006691 RMS(Int)= 0.00083925 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00083925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76388 0.05399 0.15334 0.00000 0.15256 2.91644 R2 2.04931 0.01719 0.05461 0.00000 0.05461 2.10392 R3 2.64838 0.03736 0.10832 0.00000 0.10888 2.75726 R4 2.05579 0.02159 0.06756 0.00000 0.06756 2.12334 R5 2.68564 0.00131 0.00874 0.00000 0.00741 2.69306 R6 2.68218 -0.00698 -0.01014 0.00000 -0.01025 2.67194 R7 2.77746 0.04104 0.18160 0.00000 0.18122 2.95868 R8 2.68292 -0.00879 -0.00886 0.00000 -0.00895 2.67397 R9 2.07734 0.03284 0.11067 0.00000 0.11067 2.18801 R10 2.73717 0.27647 0.28386 0.00000 0.28476 3.02193 R11 2.07478 0.03148 0.10555 0.00000 0.10555 2.18032 R12 2.07477 -0.00358 -0.00901 0.00000 -0.00901 2.06576 R13 2.60319 0.00845 0.01742 0.00000 0.01751 2.62070 R14 2.60234 0.00713 0.01602 0.00000 0.01613 2.61847 R15 2.07436 -0.00405 -0.00999 0.00000 -0.00999 2.06437 R16 2.66947 -0.00800 -0.01361 0.00000 -0.01341 2.65606 R17 2.07402 -0.00376 -0.00921 0.00000 -0.00921 2.06481 R18 2.07411 -0.00372 -0.00898 0.00000 -0.00898 2.06513 R19 3.08960 0.03363 0.08582 0.00000 0.08651 3.17611 R20 3.42792 -0.14094 -0.39243 0.00000 -0.39243 3.03550 A1 1.89767 0.00031 0.03625 0.00000 0.03657 1.93424 A2 2.04387 0.00868 -0.02482 0.00000 -0.02462 2.01924 A3 1.88898 0.00531 0.01886 0.00000 0.01799 1.90697 A4 1.87269 -0.00498 -0.01372 0.00000 -0.01374 1.85895 A5 1.87675 -0.00113 -0.01327 0.00000 -0.01398 1.86277 A6 1.87771 -0.00899 -0.00368 0.00000 -0.00322 1.87449 A7 2.09563 0.02842 0.03403 0.00000 0.03223 2.12787 A8 2.11130 -0.02218 -0.02555 0.00000 -0.02418 2.08712 A9 2.07625 -0.00624 -0.00849 0.00000 -0.00807 2.06818 A10 2.08449 0.00462 0.00775 0.00000 0.00633 2.09082 A11 2.08003 0.00521 0.00409 0.00000 0.00430 2.08433 A12 2.11866 -0.00984 -0.01186 0.00000 -0.01072 2.10794 A13 1.87694 0.00404 -0.00557 0.00000 -0.00601 1.87093 A14 2.05519 -0.01805 -0.00060 0.00000 0.00006 2.05524 A15 1.86472 -0.00204 -0.03000 0.00000 -0.03040 1.83433 A16 1.89452 0.01303 0.02959 0.00000 0.02923 1.92375 A17 1.86865 -0.00767 -0.02975 0.00000 -0.03072 1.83793 A18 1.89580 0.01073 0.03215 0.00000 0.03190 1.92770 A19 2.06944 -0.00149 -0.00247 0.00000 -0.00232 2.06712 A20 2.10696 0.00439 0.00780 0.00000 0.00746 2.11442 A21 2.10678 -0.00291 -0.00533 0.00000 -0.00517 2.10161 A22 2.10541 0.00048 0.00286 0.00000 0.00257 2.10798 A23 2.07062 0.00080 0.00161 0.00000 0.00176 2.07237 A24 2.10716 -0.00128 -0.00448 0.00000 -0.00433 2.10282 A25 2.09853 -0.00278 -0.00453 0.00000 -0.00454 2.09399 A26 2.10675 0.00095 0.00205 0.00000 0.00205 2.10880 A27 2.07790 0.00184 0.00248 0.00000 0.00248 2.08039 A28 2.09918 -0.00106 -0.00174 0.00000 -0.00176 2.09742 A29 2.10667 0.00007 0.00064 0.00000 0.00064 2.10731 A30 2.07734 0.00099 0.00110 0.00000 0.00111 2.07844 A31 1.92044 0.01501 0.06910 0.00000 0.07124 1.99168 A32 1.86271 -0.03227 -0.04578 0.00000 -0.04574 1.81696 A33 1.93957 -0.01182 -0.04377 0.00000 -0.04508 1.89448 A34 1.86459 0.00396 -0.01408 0.00000 -0.01882 1.84577 D1 2.44210 -0.00732 -0.01853 0.00000 -0.01848 2.42362 D2 -0.70168 -0.00749 -0.02275 0.00000 -0.02291 -0.72459 D3 0.31716 -0.00716 -0.01221 0.00000 -0.01166 0.30550 D4 -2.82662 -0.00733 -0.01643 0.00000 -0.01609 -2.84271 D5 -1.80742 -0.00561 -0.00518 0.00000 -0.00434 -1.81176 D6 1.33198 -0.00578 -0.00940 0.00000 -0.00877 1.32322 D7 -0.82427 -0.01207 -0.00262 0.00000 -0.00121 -0.82548 D8 -2.96215 -0.01451 -0.02218 0.00000 -0.02138 -2.98353 D9 1.30616 -0.00626 0.00205 0.00000 0.00297 1.30913 D10 -0.01035 -0.00706 -0.02037 0.00000 -0.02043 -0.03078 D11 3.13622 -0.00351 -0.01055 0.00000 -0.01063 3.12559 D12 3.13339 -0.00687 -0.01624 0.00000 -0.01603 3.11736 D13 -0.00322 -0.00332 -0.00641 0.00000 -0.00624 -0.00946 D14 0.00202 0.00105 0.00452 0.00000 0.00449 0.00651 D15 -3.13667 0.00295 0.00983 0.00000 0.00973 -3.12694 D16 3.14145 0.00092 0.00035 0.00000 0.00026 -3.14147 D17 0.00276 0.00283 0.00566 0.00000 0.00551 0.00826 D18 2.46586 0.00532 0.03037 0.00000 0.03004 2.49590 D19 0.32069 -0.00254 -0.00411 0.00000 -0.00425 0.31645 D20 -1.81612 -0.00258 -0.02189 0.00000 -0.02169 -1.83781 D21 -0.68084 0.00174 0.02032 0.00000 0.02016 -0.66068 D22 -2.82600 -0.00612 -0.01416 0.00000 -0.01413 -2.84013 D23 1.32037 -0.00617 -0.03193 0.00000 -0.03157 1.28880 D24 0.00146 0.00162 0.00288 0.00000 0.00282 0.00428 D25 3.14142 0.00012 -0.00028 0.00000 -0.00028 3.14114 D26 -3.13504 0.00520 0.01290 0.00000 0.01266 -3.12238 D27 0.00492 0.00370 0.00974 0.00000 0.00956 0.01448 D28 -0.79465 0.01601 0.05486 0.00000 0.05381 -0.74083 D29 1.23208 -0.00411 -0.01440 0.00000 -0.01276 1.21932 D30 -2.93087 0.01287 0.03825 0.00000 0.03699 -2.89388 D31 -0.90415 -0.00724 -0.03101 0.00000 -0.02958 -0.93373 D32 1.32624 0.00916 0.04079 0.00000 0.03936 1.36560 D33 -2.93022 -0.01096 -0.02847 0.00000 -0.02721 -2.95743 D34 -0.00047 -0.00058 -0.00124 0.00000 -0.00123 -0.00170 D35 3.14012 -0.00113 -0.00289 0.00000 -0.00285 3.13728 D36 -3.13910 0.00137 0.00418 0.00000 0.00411 -3.13499 D37 0.00150 0.00081 0.00254 0.00000 0.00249 0.00399 D38 0.00084 0.00067 0.00158 0.00000 0.00155 0.00239 D39 3.14103 -0.00045 -0.00057 0.00000 -0.00054 3.14049 D40 -3.13909 0.00219 0.00481 0.00000 0.00470 -3.13439 D41 0.00110 0.00107 0.00266 0.00000 0.00261 0.00371 D42 -0.00135 -0.00121 -0.00244 0.00000 -0.00239 -0.00374 D43 3.14122 -0.00066 -0.00082 0.00000 -0.00079 3.14043 D44 -3.14157 -0.00010 -0.00033 0.00000 -0.00033 3.14129 D45 0.00100 0.00044 0.00129 0.00000 0.00127 0.00227 D46 1.05715 -0.01998 -0.04261 0.00000 -0.03966 1.01749 D47 -1.01904 0.00827 0.04107 0.00000 0.04149 -0.97755 Item Value Threshold Converged? Maximum Force 0.276472 0.000450 NO RMS Force 0.033395 0.000300 NO Maximum Displacement 0.293021 0.001800 NO RMS Displacement 0.075767 0.001200 NO Predicted change in Energy=-1.015306D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991101 -1.330268 0.043844 2 6 0 -2.264419 0.030922 0.013547 3 6 0 -2.976199 1.265474 0.026782 4 6 0 -4.541850 1.260803 0.031475 5 1 0 -0.306389 -0.880340 -0.030754 6 1 0 -2.506761 -2.053047 -0.650814 7 6 0 -0.851368 0.067225 -0.020514 8 6 0 -2.255816 2.483339 0.017321 9 1 0 -4.884759 2.137180 0.705999 10 6 0 -0.870450 2.487494 -0.009698 11 6 0 -0.164809 1.272124 -0.030969 12 1 0 -2.812714 3.423096 0.027205 13 1 0 -0.313422 3.427460 -0.018053 14 1 0 0.927594 1.292397 -0.053285 15 8 0 -4.406307 -1.299874 -0.309955 16 16 0 -5.281285 -0.090176 0.461979 17 8 0 -5.049838 -0.320426 2.034768 18 1 0 -4.846515 1.563452 -1.039406 19 1 0 -2.911861 -1.769871 1.074864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543315 0.000000 3 C 2.595840 1.425105 0.000000 4 C 3.019706 2.588362 1.565665 0.000000 5 H 2.723174 2.160149 3.425742 4.746313 0.000000 6 H 1.113349 2.200689 3.419369 3.948254 2.569310 7 C 2.556480 1.413928 2.439865 3.879045 1.093154 8 C 3.883934 2.452435 1.415004 2.592440 3.888048 9 H 4.005944 3.432491 2.205405 1.157846 5.532604 10 C 4.367532 2.824613 2.434922 3.871130 3.414809 11 C 3.842651 2.439452 2.811990 4.377501 2.157115 12 H 4.756739 3.436228 2.163807 2.768653 4.980420 13 H 5.459832 3.917124 3.430244 4.751469 4.307825 14 H 4.716352 3.432891 3.904707 5.470192 2.498802 15 O 1.459077 2.542313 2.956283 2.586892 4.130773 16 S 2.637727 3.052414 2.709355 1.599137 5.061297 17 O 3.036767 3.459384 3.293489 2.602215 5.203863 18 H 3.604110 3.181914 2.173391 1.153778 5.253783 19 H 1.123624 2.188247 3.211842 3.595901 2.966839 6 7 8 9 10 6 H 0.000000 7 C 2.762818 0.000000 8 C 4.592187 2.794908 0.000000 9 H 5.005379 4.591381 2.739607 0.000000 10 C 4.868785 2.420369 1.385636 4.092630 0.000000 11 C 4.114087 1.386814 2.416958 4.854830 1.405527 12 H 5.526433 3.887290 1.092418 2.531346 2.156178 13 H 5.936925 3.403023 2.159979 4.804810 1.092650 14 H 4.831546 2.160284 3.399622 5.922299 2.159426 15 O 2.071649 3.819729 4.363992 3.615857 5.190048 16 S 3.576193 4.458894 3.996769 2.275498 5.130529 17 O 4.084307 4.690587 4.442719 2.798697 5.434294 18 H 4.324872 4.386119 2.945265 1.837680 4.209898 19 H 1.795065 2.969916 4.431544 4.392429 4.844460 11 12 13 14 15 11 C 0.000000 12 H 3.411959 0.000000 13 H 2.160492 2.499706 0.000000 14 H 1.092819 4.305376 2.469788 0.000000 15 O 4.968230 4.995964 6.259760 5.936013 0.000000 16 S 5.317629 4.315779 6.106050 6.381785 1.680725 17 O 5.537779 4.800937 6.379213 6.533825 2.621293 18 H 4.797936 2.955043 5.006657 5.863978 2.987393 19 H 4.245337 5.298521 5.912579 5.039010 2.090930 16 17 18 19 16 S 0.000000 17 O 1.606316 0.000000 18 H 2.275449 3.611217 0.000000 19 H 2.968362 2.755586 4.395914 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 0.559781 1.687322 -0.130633 2 6 0 -0.674448 0.763145 -0.064326 3 6 0 -0.564729 -0.651297 -0.199373 4 6 0 0.834927 -1.301357 -0.463370 5 1 0 -2.038786 2.408671 0.247234 6 1 0 0.334657 2.606885 -0.716526 7 6 0 -1.955755 1.323585 0.143891 8 6 0 -1.729070 -1.450465 -0.110616 9 1 0 0.865304 -2.298845 0.123741 10 6 0 -2.970911 -0.873176 0.100460 11 6 0 -3.084523 0.522104 0.226135 12 1 0 -1.632120 -2.533438 -0.216191 13 1 0 -3.870636 -1.489459 0.168103 14 1 0 -4.071161 0.962043 0.391223 15 8 0 1.757746 1.101391 -0.722638 16 16 0 2.134756 -0.428571 -0.137902 17 8 0 2.256817 -0.268540 1.455754 18 1 0 0.820742 -1.603605 -1.576765 19 1 0 0.827765 2.022897 0.907685 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1279450 0.7306348 0.6114719 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5802611577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000829 0.000441 -0.001208 Ang= -0.18 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) = -0.361942400363E-01 A.U. after 18 cycles NFock= 17 Conv=0.43D-08 -V/T= 0.9989 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 0.005977724 0.011100504 0.004427555 2 6 -0.020764961 0.004635730 -0.003359449 3 6 -0.012931526 -0.016007845 0.001188443 4 6 0.080985232 0.106424660 -0.033174840 5 1 0.000251462 0.001747669 -0.000111142 6 1 -0.008308327 0.004266864 -0.001197001 7 6 -0.013338061 -0.010217335 0.001101126 8 6 -0.019184356 -0.007592055 -0.000358999 9 1 0.006217188 -0.008609161 -0.010168493 10 6 0.007121183 -0.002490778 -0.000521231 11 6 0.002040442 0.006425077 0.000263572 12 1 0.001651364 -0.001084338 0.000335047 13 1 -0.001846699 -0.000905534 0.000214408 14 1 -0.001770761 -0.001209953 0.000003939 15 8 0.033208767 0.002248995 0.001248453 16 16 -0.051539954 -0.105247556 0.113726374 17 8 -0.009031223 0.013061581 -0.081999735 18 1 0.003964280 -0.000500577 0.012710516 19 1 -0.002701777 0.003954053 -0.004328544 ------------------------------------------------------------------- Cartesian Forces: Max 0.113726374 RMS 0.031388211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104436207 RMS 0.015223407 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01834 0.02012 0.02020 Eigenvalues --- 0.02128 0.02159 0.02200 0.02289 0.02414 Eigenvalues --- 0.04735 0.05424 0.06664 0.08020 0.08492 Eigenvalues --- 0.10200 0.12079 0.12430 0.12574 0.12726 Eigenvalues --- 0.15990 0.16000 0.16000 0.16000 0.16529 Eigenvalues --- 0.17570 0.20737 0.21368 0.22000 0.22649 Eigenvalues --- 0.24196 0.24680 0.33633 0.33647 0.33679 Eigenvalues --- 0.33687 0.37138 0.37230 0.37230 0.37248 Eigenvalues --- 0.38746 0.39751 0.40257 0.41856 0.42354 Eigenvalues --- 0.44833 0.46835 0.48509 0.49797 0.51814 Eigenvalues --- 0.81673 RFO step: Lambda=-5.20023357D-02 EMin= 1.80526783D-02 Quartic linear search produced a step of 0.44403. Iteration 1 RMS(Cart)= 0.03710050 RMS(Int)= 0.02820322 Iteration 2 RMS(Cart)= 0.01835062 RMS(Int)= 0.00830734 Iteration 3 RMS(Cart)= 0.00759678 RMS(Int)= 0.00052520 Iteration 4 RMS(Cart)= 0.00001133 RMS(Int)= 0.00052513 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91644 -0.02298 0.06774 -0.10254 -0.03511 2.88133 R2 2.10392 -0.00564 0.02425 -0.02868 -0.00443 2.09950 R3 2.75726 -0.02349 0.04835 -0.07675 -0.02812 2.72914 R4 2.12334 -0.00571 0.03000 -0.03158 -0.00159 2.12175 R5 2.69306 -0.01914 0.00329 -0.06243 -0.05972 2.63334 R6 2.67194 -0.01091 -0.00455 -0.02926 -0.03383 2.63811 R7 2.95868 -0.04095 0.08047 -0.13309 -0.05291 2.90576 R8 2.67397 -0.01447 -0.00397 -0.03774 -0.04171 2.63226 R9 2.18801 -0.01428 0.04914 -0.06568 -0.01654 2.17147 R10 3.02193 0.10444 0.12644 0.05384 0.18056 3.20249 R11 2.18032 -0.01298 0.04687 -0.06065 -0.01378 2.16654 R12 2.06576 -0.00139 -0.00400 -0.00239 -0.00639 2.05937 R13 2.62070 0.00244 0.00777 0.00302 0.01079 2.63149 R14 2.61847 0.00317 0.00716 0.00604 0.01321 2.63168 R15 2.06437 -0.00177 -0.00444 -0.00340 -0.00784 2.05653 R16 2.65606 -0.00431 -0.00595 -0.00458 -0.01053 2.64553 R17 2.06481 -0.00172 -0.00409 -0.00343 -0.00752 2.05729 R18 2.06513 -0.00179 -0.00399 -0.00370 -0.00769 2.05744 R19 3.17611 0.00356 0.03841 -0.00404 0.03487 3.21098 R20 3.03550 -0.08346 -0.17425 -0.30778 -0.48203 2.55346 A1 1.93424 -0.00114 0.01624 0.00504 0.02050 1.95474 A2 2.01924 0.00553 -0.01093 -0.01020 -0.02085 1.99840 A3 1.90697 0.00171 0.00799 0.01013 0.01753 1.92450 A4 1.85895 -0.00562 -0.00610 -0.03535 -0.04145 1.81750 A5 1.86277 0.00312 -0.00621 0.03371 0.02669 1.88947 A6 1.87449 -0.00386 -0.00143 -0.00029 -0.00167 1.87282 A7 2.12787 0.01370 0.01431 0.01673 0.03032 2.15819 A8 2.08712 -0.01507 -0.01074 -0.03060 -0.04087 2.04625 A9 2.06818 0.00137 -0.00358 0.01384 0.01049 2.07867 A10 2.09082 0.00567 0.00281 0.02131 0.02338 2.11420 A11 2.08433 0.00621 0.00191 0.01659 0.01874 2.10307 A12 2.10794 -0.01190 -0.00476 -0.03794 -0.04225 2.06569 A13 1.87093 0.00189 -0.00267 -0.00779 -0.01057 1.86036 A14 2.05524 -0.00985 0.00003 -0.01221 -0.01182 2.04343 A15 1.83433 0.00097 -0.01350 0.00327 -0.01033 1.82400 A16 1.92375 0.00540 0.01298 0.01336 0.02619 1.94994 A17 1.83793 -0.00262 -0.01364 -0.00436 -0.01863 1.81930 A18 1.92770 0.00453 0.01416 0.00755 0.02142 1.94912 A19 2.06712 0.00129 -0.00103 0.01107 0.01011 2.07723 A20 2.11442 -0.00033 0.00331 -0.00940 -0.00623 2.10819 A21 2.10161 -0.00096 -0.00230 -0.00166 -0.00389 2.09772 A22 2.10798 -0.00186 0.00114 -0.01053 -0.00951 2.09847 A23 2.07237 0.00182 0.00078 0.00967 0.01051 2.08288 A24 2.10282 0.00004 -0.00192 0.00087 -0.00099 2.10183 A25 2.09399 -0.00266 -0.00202 -0.00354 -0.00566 2.08833 A26 2.10880 0.00016 0.00091 -0.00517 -0.00420 2.10460 A27 2.08039 0.00250 0.00110 0.00871 0.00987 2.09025 A28 2.09742 -0.00274 -0.00078 -0.00693 -0.00783 2.08959 A29 2.10731 0.00015 0.00029 -0.00377 -0.00342 2.10389 A30 2.07844 0.00258 0.00049 0.01070 0.01125 2.08970 A31 1.99168 0.00267 0.03163 0.00348 0.03613 2.02781 A32 1.81696 -0.01833 -0.02031 -0.03717 -0.05740 1.75956 A33 1.89448 -0.00304 -0.02002 -0.00562 -0.02672 1.86776 A34 1.84577 0.00240 -0.00836 0.00398 -0.00764 1.83813 D1 2.42362 -0.00519 -0.00821 -0.03526 -0.04388 2.37973 D2 -0.72459 -0.00502 -0.01017 -0.04039 -0.05102 -0.77561 D3 0.30550 -0.00087 -0.00518 0.01538 0.01012 0.31562 D4 -2.84271 -0.00070 -0.00714 0.01025 0.00298 -2.83972 D5 -1.81176 -0.00101 -0.00193 0.01507 0.01356 -1.79820 D6 1.32322 -0.00084 -0.00389 0.00994 0.00643 1.32964 D7 -0.82548 -0.00699 -0.00054 -0.02928 -0.02914 -0.85462 D8 -2.98353 -0.00488 -0.00949 -0.00154 -0.01145 -2.99498 D9 1.30913 -0.00399 0.00132 -0.02324 -0.02171 1.28742 D10 -0.03078 -0.00196 -0.00907 -0.00667 -0.01623 -0.04701 D11 3.12559 -0.00051 -0.00472 -0.00260 -0.00756 3.11803 D12 3.11736 -0.00206 -0.00712 -0.00143 -0.00878 3.10858 D13 -0.00946 -0.00062 -0.00277 0.00264 -0.00012 -0.00957 D14 0.00651 0.00009 0.00199 0.00402 0.00593 0.01244 D15 -3.12694 0.00045 0.00432 0.00321 0.00743 -3.11951 D16 -3.14147 0.00030 0.00012 -0.00091 -0.00078 3.14093 D17 0.00826 0.00066 0.00245 -0.00173 0.00072 0.00898 D18 2.49590 0.00198 0.01334 0.00682 0.01997 2.51587 D19 0.31645 0.00038 -0.00189 0.00451 0.00242 0.31886 D20 -1.83781 0.00025 -0.00963 0.00013 -0.00947 -1.84728 D21 -0.66068 0.00068 0.00895 0.00318 0.01200 -0.64867 D22 -2.84013 -0.00092 -0.00627 0.00086 -0.00555 -2.84568 D23 1.28880 -0.00106 -0.01402 -0.00351 -0.01744 1.27136 D24 0.00428 0.00014 0.00125 -0.00197 -0.00073 0.00355 D25 3.14114 0.00000 -0.00012 0.00131 0.00120 -3.14084 D26 -3.12238 0.00145 0.00562 0.00162 0.00714 -3.11524 D27 0.01448 0.00131 0.00425 0.00489 0.00907 0.02355 D28 -0.74083 0.00553 0.02389 0.00669 0.02976 -0.71107 D29 1.21932 -0.00154 -0.00567 -0.00841 -0.01298 1.20633 D30 -2.89388 0.00596 0.01643 0.01537 0.03095 -2.86293 D31 -0.93373 -0.00110 -0.01313 0.00027 -0.01179 -0.94552 D32 1.36560 0.00327 0.01748 0.00830 0.02463 1.39024 D33 -2.95743 -0.00379 -0.01208 -0.00681 -0.01811 -2.97554 D34 -0.00170 -0.00026 -0.00055 -0.00008 -0.00064 -0.00234 D35 3.13728 -0.00026 -0.00127 0.00046 -0.00080 3.13647 D36 -3.13499 0.00010 0.00183 -0.00097 0.00082 -3.13417 D37 0.00399 0.00010 0.00111 -0.00043 0.00065 0.00464 D38 0.00239 0.00028 0.00069 0.00012 0.00080 0.00320 D39 3.14049 0.00008 -0.00024 0.00252 0.00228 -3.14041 D40 -3.13439 0.00042 0.00209 -0.00324 -0.00118 -3.13557 D41 0.00371 0.00022 0.00116 -0.00084 0.00030 0.00401 D42 -0.00374 -0.00020 -0.00106 0.00100 -0.00005 -0.00379 D43 3.14043 -0.00020 -0.00035 0.00049 0.00013 3.14056 D44 3.14129 0.00000 -0.00015 -0.00134 -0.00149 3.13980 D45 0.00227 0.00000 0.00056 -0.00185 -0.00130 0.00097 D46 1.01749 -0.00632 -0.01761 0.01033 -0.00571 1.01178 D47 -0.97755 0.00386 0.01842 0.03071 0.04898 -0.92857 Item Value Threshold Converged? Maximum Force 0.104436 0.000450 NO RMS Force 0.015223 0.000300 NO Maximum Displacement 0.378358 0.001800 NO RMS Displacement 0.053325 0.001200 NO Predicted change in Energy=-3.853888D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955919 -1.321768 0.074492 2 6 0 -2.277413 0.042813 0.025895 3 6 0 -2.971087 1.251264 0.043521 4 6 0 -4.508340 1.285506 0.053217 5 1 0 -0.341211 -0.884397 -0.035722 6 1 0 -2.507823 -2.035365 -0.649611 7 6 0 -0.882352 0.061435 -0.022620 8 6 0 -2.282508 2.461952 0.024662 9 1 0 -4.812511 2.177985 0.710009 10 6 0 -0.890561 2.476416 -0.016363 11 6 0 -0.185808 1.267070 -0.042475 12 1 0 -2.843155 3.394572 0.039648 13 1 0 -0.346570 3.419329 -0.030172 14 1 0 0.902395 1.276899 -0.075533 15 8 0 -4.358733 -1.305640 -0.268373 16 16 0 -5.308741 -0.134970 0.515349 17 8 0 -5.074173 -0.309683 1.834550 18 1 0 -4.795167 1.606650 -1.009337 19 1 0 -2.868589 -1.763102 1.103201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524733 0.000000 3 C 2.573263 1.393503 0.000000 4 C 3.034524 2.553834 1.537664 0.000000 5 H 2.653326 2.147648 3.388743 4.699080 0.000000 6 H 1.111007 2.197321 3.390720 3.940078 2.528991 7 C 2.494466 1.396028 2.404762 3.827778 1.089773 8 C 3.843501 2.419145 1.392933 2.517771 3.869151 9 H 4.012367 3.384331 2.166531 1.149093 5.470542 10 C 4.324368 2.801351 2.415196 3.809387 3.405470 11 C 3.793320 2.424519 2.786651 4.323630 2.157083 12 H 4.717816 3.399198 2.147126 2.687226 4.957316 13 H 5.412730 3.890007 3.405000 4.677657 4.303733 14 H 4.654263 3.412394 3.875397 5.412273 2.493861 15 O 1.444196 2.497361 2.925850 2.615308 4.046240 16 S 2.671819 3.075731 2.758422 1.694686 5.053878 17 O 2.934130 3.349232 3.172903 2.457222 5.121440 18 H 3.623968 3.139487 2.135902 1.146484 5.195284 19 H 1.122784 2.184355 3.196847 3.617355 2.908077 6 7 8 9 10 6 H 0.000000 7 C 2.726141 0.000000 8 C 4.553160 2.779416 0.000000 9 H 4.991240 4.523569 2.636523 0.000000 10 C 4.834533 2.415003 1.392626 3.999796 0.000000 11 C 4.082455 1.392524 2.414208 4.775184 1.399956 12 H 5.483771 3.867613 1.088270 2.409944 2.158419 13 H 5.899864 3.400377 2.160424 4.693978 1.088669 14 H 4.788553 2.159971 3.399705 5.838594 2.158017 15 O 2.025761 3.743596 4.311766 3.646751 5.137672 16 S 3.579633 4.463284 4.017819 2.373584 5.159687 17 O 3.966760 4.599801 4.330248 2.742545 5.356383 18 H 4.315741 4.321044 2.848535 1.811871 4.121704 19 H 1.810146 2.922592 4.399752 4.411984 4.810357 11 12 13 14 15 11 C 0.000000 12 H 3.405071 0.000000 13 H 2.158290 2.497684 0.000000 14 H 1.088750 4.304295 2.480318 0.000000 15 O 4.907460 4.948115 6.203186 5.863972 0.000000 16 S 5.340536 4.331637 6.128113 6.396931 1.699177 17 O 5.468591 4.681946 6.303407 6.471864 2.434352 18 H 4.721899 2.847347 4.902508 5.782988 3.036599 19 H 4.206166 5.266251 5.873900 4.985112 2.076298 16 17 18 19 16 S 0.000000 17 O 1.351235 0.000000 18 H 2.371006 3.440620 0.000000 19 H 2.991776 2.740784 4.419247 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 0.525176 1.684820 -0.101772 2 6 0 -0.672334 0.742019 -0.058111 3 6 0 -0.570013 -0.642479 -0.178725 4 6 0 0.787036 -1.320527 -0.429881 5 1 0 -2.009364 2.398766 0.224613 6 1 0 0.326509 2.581223 -0.727335 7 6 0 -1.930971 1.315957 0.129829 8 6 0 -1.706130 -1.444680 -0.101432 9 1 0 0.770837 -2.312056 0.150656 10 6 0 -2.959116 -0.868953 0.093434 11 6 0 -3.072164 0.521755 0.207575 12 1 0 -1.604405 -2.523923 -0.197435 13 1 0 -3.850694 -1.490563 0.155802 14 1 0 -4.051239 0.973272 0.358972 15 8 0 1.718809 1.110609 -0.677295 16 16 0 2.177423 -0.414808 -0.085705 17 8 0 2.235440 -0.274260 1.256948 18 1 0 0.750144 -1.637820 -1.530967 19 1 0 0.786554 2.029756 0.934252 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2352889 0.7465455 0.6147941 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 344.8317145973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000144 -0.000474 -0.000751 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.529141145755E-01 A.U. after 18 cycles NFock= 17 Conv=0.38D-08 -V/T= 0.9985 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 -0.005044336 0.004774290 0.002951286 2 6 -0.009328459 -0.018948511 -0.001550270 3 6 -0.035275182 -0.006150479 0.001891637 4 6 0.045837278 0.069351541 -0.029282199 5 1 0.001851242 0.000267098 -0.000263141 6 1 -0.003471654 0.002706207 -0.000088402 7 6 0.006978048 -0.004299564 0.000771013 8 6 0.001049482 0.009430187 -0.000438006 9 1 0.001724947 -0.013453309 -0.008633205 10 6 0.003577525 0.000318766 -0.000307972 11 6 0.002439166 0.002925375 0.000085522 12 1 0.001261015 0.001493614 0.000181651 13 1 -0.000635429 0.000320931 0.000110006 14 1 -0.000174788 -0.000708427 -0.000072215 15 8 0.020044269 -0.000880743 -0.006120938 16 16 -0.044760685 -0.025631351 -0.105809473 17 8 0.014469761 -0.019963756 0.138058314 18 1 0.000247010 -0.005002966 0.013486504 19 1 -0.000789209 0.003451098 -0.004970113 ------------------------------------------------------------------- Cartesian Forces: Max 0.138058314 RMS 0.027859154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.139878430 RMS 0.015794983 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.67D-02 DEPred=-3.85D-02 R= 4.34D-01 Trust test= 4.34D-01 RLast= 5.56D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01806 0.01816 0.01834 0.02009 0.02019 Eigenvalues --- 0.02126 0.02156 0.02201 0.02287 0.02427 Eigenvalues --- 0.04652 0.05524 0.06751 0.07876 0.08521 Eigenvalues --- 0.10320 0.12008 0.12335 0.12499 0.12889 Eigenvalues --- 0.15948 0.15999 0.16000 0.16000 0.16049 Eigenvalues --- 0.20117 0.21493 0.22000 0.22630 0.24203 Eigenvalues --- 0.24685 0.33560 0.33646 0.33665 0.33687 Eigenvalues --- 0.36288 0.36974 0.37230 0.37232 0.38071 Eigenvalues --- 0.39661 0.39884 0.40310 0.42099 0.42507 Eigenvalues --- 0.45048 0.48464 0.49021 0.51018 0.51352 Eigenvalues --- 0.71313 RFO step: Lambda=-2.13679228D-02 EMin= 1.80584335D-02 Quartic linear search produced a step of -0.34096. Iteration 1 RMS(Cart)= 0.02764359 RMS(Int)= 0.00185925 Iteration 2 RMS(Cart)= 0.00180252 RMS(Int)= 0.00018619 Iteration 3 RMS(Cart)= 0.00000476 RMS(Int)= 0.00018616 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88133 -0.01117 0.01197 -0.03981 -0.02777 2.85356 R2 2.09950 -0.00308 0.00151 -0.00598 -0.00447 2.09503 R3 2.72914 -0.01468 0.00959 -0.03538 -0.02579 2.70335 R4 2.12175 -0.00597 0.00054 -0.00856 -0.00802 2.11374 R5 2.63334 0.01114 0.02036 -0.02240 -0.00203 2.63131 R6 2.63811 0.01027 0.01153 -0.00672 0.00481 2.64292 R7 2.90576 -0.02326 0.01804 -0.06117 -0.04315 2.86261 R8 2.63226 0.01203 0.01422 -0.00833 0.00588 2.63814 R9 2.17147 -0.01584 0.00564 -0.03321 -0.02757 2.14390 R10 3.20249 0.05592 -0.06156 0.13062 0.06897 3.27146 R11 2.16654 -0.01396 0.00470 -0.02854 -0.02384 2.14270 R12 2.05937 0.00069 0.00218 -0.00325 -0.00107 2.05830 R13 2.63149 0.00367 -0.00368 0.01142 0.00776 2.63924 R14 2.63168 0.00373 -0.00450 0.01350 0.00900 2.64068 R15 2.05653 0.00063 0.00267 -0.00433 -0.00166 2.05487 R16 2.64553 0.00141 0.00359 -0.00490 -0.00129 2.64424 R17 2.05729 -0.00004 0.00257 -0.00532 -0.00275 2.05453 R18 2.05744 -0.00018 0.00262 -0.00567 -0.00305 2.05439 R19 3.21098 0.00784 -0.01189 0.03259 0.02073 3.23171 R20 2.55346 0.13988 0.16435 0.05374 0.21809 2.77156 A1 1.95474 -0.00269 -0.00699 0.01927 0.01162 1.96636 A2 1.99840 0.00308 0.00711 -0.03136 -0.02431 1.97409 A3 1.92450 0.00138 -0.00598 0.02200 0.01600 1.94050 A4 1.81750 -0.00172 0.01413 -0.05244 -0.03837 1.77913 A5 1.88947 0.00161 -0.00910 0.03669 0.02741 1.91688 A6 1.87282 -0.00180 0.00057 0.00561 0.00612 1.87894 A7 2.15819 0.00351 -0.01034 0.01777 0.00752 2.16571 A8 2.04625 -0.00210 0.01394 -0.02614 -0.01226 2.03399 A9 2.07867 -0.00140 -0.00358 0.00823 0.00458 2.08325 A10 2.11420 0.00292 -0.00797 0.02381 0.01581 2.13000 A11 2.10307 -0.00253 -0.00639 0.00604 -0.00037 2.10270 A12 2.06569 -0.00041 0.01441 -0.03007 -0.01564 2.05005 A13 1.86036 0.00534 0.00360 0.00141 0.00510 1.86546 A14 2.04343 -0.00633 0.00403 -0.01367 -0.00967 2.03375 A15 1.82400 0.00376 0.00352 0.00410 0.00754 1.83154 A16 1.94994 -0.00142 -0.00893 0.01344 0.00454 1.95448 A17 1.81930 -0.00052 0.00635 -0.01919 -0.01272 1.80658 A18 1.94912 0.00018 -0.00730 0.01205 0.00482 1.95394 A19 2.07723 0.00167 -0.00345 0.01477 0.01131 2.08854 A20 2.10819 0.00025 0.00212 -0.00581 -0.00367 2.10452 A21 2.09772 -0.00192 0.00132 -0.00894 -0.00763 2.09010 A22 2.09847 0.00010 0.00324 -0.00633 -0.00311 2.09536 A23 2.08288 0.00185 -0.00358 0.01459 0.01101 2.09389 A24 2.10183 -0.00195 0.00034 -0.00824 -0.00790 2.09393 A25 2.08833 0.00187 0.00193 0.00051 0.00247 2.09080 A26 2.10460 -0.00167 0.00143 -0.00824 -0.00682 2.09778 A27 2.09025 -0.00020 -0.00336 0.00773 0.00435 2.09460 A28 2.08959 0.00170 0.00267 -0.00259 0.00012 2.08972 A29 2.10389 -0.00158 0.00117 -0.00689 -0.00574 2.09815 A30 2.08970 -0.00012 -0.00384 0.00948 0.00563 2.09532 A31 2.02781 0.00221 -0.01232 0.03470 0.02188 2.04969 A32 1.75956 -0.00996 0.01957 -0.05796 -0.03796 1.72160 A33 1.86776 0.01159 0.00911 0.01801 0.02752 1.89528 A34 1.83813 0.00478 0.00260 0.01300 0.01646 1.85459 D1 2.37973 -0.00321 0.01496 -0.05903 -0.04429 2.33545 D2 -0.77561 -0.00232 0.01739 -0.07149 -0.05427 -0.82987 D3 0.31562 -0.00116 -0.00345 0.01731 0.01353 0.32915 D4 -2.83972 -0.00027 -0.00102 0.00486 0.00355 -2.83617 D5 -1.79820 -0.00201 -0.00462 0.01553 0.01089 -1.78731 D6 1.32964 -0.00113 -0.00219 0.00307 0.00091 1.33055 D7 -0.85462 -0.00648 0.00994 -0.04928 -0.03924 -0.89386 D8 -2.99498 -0.00374 0.00390 -0.01796 -0.01466 -3.00964 D9 1.28742 -0.00400 0.00740 -0.03768 -0.03041 1.25700 D10 -0.04701 -0.00009 0.00553 -0.01820 -0.01281 -0.05982 D11 3.11803 0.00096 0.00258 -0.00634 -0.00378 3.11424 D12 3.10858 -0.00099 0.00299 -0.00528 -0.00244 3.10613 D13 -0.00957 0.00006 0.00004 0.00659 0.00658 -0.00299 D14 0.01244 -0.00054 -0.00202 0.00965 0.00763 0.02007 D15 -3.11951 -0.00064 -0.00253 0.00798 0.00546 -3.11405 D16 3.14093 0.00035 0.00027 -0.00212 -0.00182 3.13911 D17 0.00898 0.00024 -0.00025 -0.00379 -0.00399 0.00499 D18 2.51587 0.00008 -0.00681 0.02159 0.01490 2.53077 D19 0.31886 0.00214 -0.00082 0.01242 0.01165 0.33051 D20 -1.84728 0.00310 0.00323 0.00249 0.00583 -1.84145 D21 -0.64867 -0.00098 -0.00409 0.01043 0.00632 -0.64235 D22 -2.84568 0.00108 0.00189 0.00126 0.00307 -2.84261 D23 1.27136 0.00204 0.00595 -0.00867 -0.00275 1.26861 D24 0.00355 -0.00030 0.00025 -0.00520 -0.00492 -0.00137 D25 -3.14084 -0.00019 -0.00041 0.00216 0.00178 -3.13906 D26 -3.11524 0.00067 -0.00244 0.00564 0.00329 -3.11195 D27 0.02355 0.00078 -0.00309 0.01300 0.00999 0.03355 D28 -0.71107 -0.00092 -0.01015 0.01002 0.00037 -0.71070 D29 1.20633 0.00402 0.00443 0.00700 0.01125 1.21759 D30 -2.86293 -0.00194 -0.01055 0.00743 -0.00277 -2.86570 D31 -0.94552 0.00299 0.00402 0.00441 0.00811 -0.93741 D32 1.39024 -0.00049 -0.00840 0.01513 0.00717 1.39741 D33 -2.97554 0.00444 0.00618 0.01212 0.01805 -2.95749 D34 -0.00234 -0.00027 0.00022 -0.00046 -0.00027 -0.00261 D35 3.13647 -0.00004 0.00027 0.00093 0.00117 3.13765 D36 -3.13417 -0.00040 -0.00028 -0.00229 -0.00255 -3.13672 D37 0.00464 -0.00016 -0.00022 -0.00089 -0.00110 0.00354 D38 0.00320 0.00028 -0.00027 0.00083 0.00057 0.00377 D39 -3.14041 0.00015 -0.00078 0.00573 0.00492 -3.13549 D40 -3.13557 0.00016 0.00040 -0.00664 -0.00616 3.14146 D41 0.00401 0.00003 -0.00010 -0.00175 -0.00181 0.00220 D42 -0.00379 0.00000 0.00002 0.00200 0.00200 -0.00179 D43 3.14056 -0.00023 -0.00005 0.00065 0.00058 3.14114 D44 3.13980 0.00013 0.00051 -0.00283 -0.00232 3.13748 D45 0.00097 -0.00010 0.00044 -0.00419 -0.00374 -0.00278 D46 1.01178 0.00288 0.00195 0.02850 0.03024 1.04202 D47 -0.92857 -0.00750 -0.01670 0.02627 0.00974 -0.91883 Item Value Threshold Converged? Maximum Force 0.139878 0.000450 NO RMS Force 0.015795 0.000300 NO Maximum Displacement 0.221029 0.001800 NO RMS Displacement 0.029198 0.001200 NO Predicted change in Energy=-2.161110D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.941117 -1.318284 0.073454 2 6 0 -2.283197 0.039846 0.020213 3 6 0 -2.979580 1.245507 0.037095 4 6 0 -4.493452 1.299255 0.035264 5 1 0 -0.335518 -0.884353 -0.031336 6 1 0 -2.527692 -2.022916 -0.675986 7 6 0 -0.885301 0.055854 -0.020328 8 6 0 -2.292279 2.460483 0.017467 9 1 0 -4.792280 2.190245 0.670825 10 6 0 -0.895399 2.473875 -0.017738 11 6 0 -0.188796 1.266286 -0.037807 12 1 0 -2.844318 3.397194 0.033257 13 1 0 -0.357714 3.418774 -0.027349 14 1 0 0.897970 1.271793 -0.065632 15 8 0 -4.326020 -1.285601 -0.283547 16 16 0 -5.318933 -0.144884 0.514887 17 8 0 -5.106397 -0.349781 1.951513 18 1 0 -4.773349 1.618160 -1.016221 19 1 0 -2.864894 -1.764487 1.096306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510036 0.000000 3 C 2.564338 1.392427 0.000000 4 C 3.043471 2.543927 1.514828 0.000000 5 H 2.643563 2.156445 3.395887 4.696914 0.000000 6 H 1.108642 2.190766 3.375689 3.925164 2.552945 7 C 2.474557 1.398576 2.409268 3.816791 1.089208 8 C 3.834477 2.420656 1.396042 2.488761 3.875465 9 H 4.011662 3.367939 2.140100 1.134504 5.459754 10 C 4.309728 2.802129 2.419856 3.785304 3.404607 11 C 3.777255 2.427765 2.791866 4.305403 2.155648 12 H 4.716643 3.403941 2.155937 2.668520 4.962852 13 H 5.396653 3.889333 3.406086 4.647646 4.303187 14 H 4.633189 3.412461 3.878999 5.392436 2.484278 15 O 1.430550 2.454018 2.884827 2.609819 4.018547 16 S 2.688074 3.081318 2.762979 1.731183 5.067504 17 O 3.025482 3.442700 3.276171 2.601352 5.194107 18 H 3.628659 3.125080 2.113279 1.133870 5.189115 19 H 1.118541 2.179900 3.192984 3.628295 2.905849 6 7 8 9 10 6 H 0.000000 7 C 2.729216 0.000000 8 C 4.542815 2.786262 0.000000 9 H 4.969204 4.505308 2.598059 0.000000 10 C 4.828955 2.418043 1.397388 3.967398 0.000000 11 C 4.086142 1.396628 2.419464 4.748466 1.399272 12 H 5.475479 3.873650 1.087393 2.378608 2.157174 13 H 5.894195 3.404060 2.159369 4.654257 1.087213 14 H 4.791952 2.158846 3.405522 5.810755 2.159507 15 O 1.982832 3.702342 4.273156 3.634520 5.096418 16 S 3.568783 4.470329 4.024426 2.398856 5.168099 17 O 4.043866 4.676575 4.422373 2.861916 5.439071 18 H 4.291406 4.306914 2.816687 1.781505 4.094839 19 H 1.822501 2.911925 4.397972 4.419927 4.804552 11 12 13 14 15 11 C 0.000000 12 H 3.405527 0.000000 13 H 2.159131 2.487436 0.000000 14 H 1.087136 4.304861 2.487516 0.000000 15 O 4.867149 4.921827 6.159890 5.820466 0.000000 16 S 5.349316 4.347644 6.132486 6.402645 1.710149 17 O 5.545437 4.778758 6.377139 6.538410 2.545632 18 H 4.700982 2.826221 4.870104 5.760854 3.027994 19 H 4.199202 5.270052 5.866409 4.972750 2.065966 16 17 18 19 16 S 0.000000 17 O 1.466645 0.000000 18 H 2.397974 3.576473 0.000000 19 H 2.997243 2.785158 4.421229 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 0.503973 1.686504 -0.113350 2 6 0 -0.672011 0.740445 -0.065981 3 6 0 -0.566153 -0.642733 -0.186260 4 6 0 0.758283 -1.326987 -0.455272 5 1 0 -2.017828 2.397890 0.237181 6 1 0 0.322401 2.561191 -0.769886 7 6 0 -1.929622 1.316611 0.140076 8 6 0 -1.701762 -1.450013 -0.098937 9 1 0 0.740415 -2.312110 0.107146 10 6 0 -2.956525 -0.872368 0.112225 11 6 0 -3.071148 0.517119 0.231189 12 1 0 -1.609312 -2.529490 -0.191690 13 1 0 -3.841646 -1.499354 0.186259 14 1 0 -4.045309 0.970999 0.395102 15 8 0 1.667883 1.105996 -0.708998 16 16 0 2.186012 -0.410274 -0.111438 17 8 0 2.306010 -0.259451 1.342488 18 1 0 0.708747 -1.642226 -1.543313 19 1 0 0.784976 2.033663 0.912151 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1861286 0.7388211 0.6132556 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5971324602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001568 -0.003186 -0.001310 Ang= 0.43 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) = -0.730973950620E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007132873 0.002715921 0.002479183 2 6 0.001894116 -0.014265894 0.000253949 3 6 -0.022688304 -0.001618230 0.001097737 4 6 0.026357375 0.043602009 -0.013677886 5 1 0.000936226 -0.000066857 -0.000128098 6 1 0.000979194 0.000223467 0.000218532 7 6 0.007454854 0.001559110 0.000490909 8 6 0.007711277 0.006796392 -0.000092094 9 1 -0.001432917 -0.009216476 -0.003541456 10 6 -0.000954858 -0.000257306 0.000125159 11 6 -0.000518499 -0.000188173 -0.000137033 12 1 0.000591244 0.001082907 0.000003348 13 1 0.000077734 0.000703885 -0.000048835 14 1 0.000541600 -0.000214458 -0.000038271 15 8 -0.000384489 0.002209296 -0.000112421 16 16 -0.010784720 -0.030642440 0.005520253 17 8 -0.000882921 0.001096443 0.002770489 18 1 -0.002621851 -0.005585699 0.007982401 19 1 0.000857813 0.002066101 -0.003165866 ------------------------------------------------------------------- Cartesian Forces: Max 0.043602009 RMS 0.009421355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030408236 RMS 0.004131682 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -2.02D-02 DEPred=-2.16D-02 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 8.4853D-01 8.2715D-01 Trust test= 9.34D-01 RLast= 2.76D-01 DXMaxT set to 8.27D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01837 0.02009 0.02017 Eigenvalues --- 0.02122 0.02153 0.02201 0.02287 0.02451 Eigenvalues --- 0.04596 0.05565 0.06834 0.07716 0.08573 Eigenvalues --- 0.10051 0.11899 0.12336 0.12418 0.13008 Eigenvalues --- 0.15667 0.15916 0.16000 0.16000 0.16003 Eigenvalues --- 0.19707 0.21535 0.21999 0.22664 0.24207 Eigenvalues --- 0.24680 0.31572 0.33646 0.33657 0.33687 Eigenvalues --- 0.33846 0.37230 0.37231 0.37386 0.38508 Eigenvalues --- 0.39406 0.39791 0.40356 0.42416 0.42645 Eigenvalues --- 0.45938 0.48472 0.48666 0.50513 0.56762 Eigenvalues --- 0.61845 RFO step: Lambda=-5.56786893D-03 EMin= 1.80542512D-02 Quartic linear search produced a step of 0.12269. Iteration 1 RMS(Cart)= 0.01720896 RMS(Int)= 0.00045575 Iteration 2 RMS(Cart)= 0.00039527 RMS(Int)= 0.00024307 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00024307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85356 -0.00176 -0.00341 -0.01212 -0.01548 2.83807 R2 2.09503 0.00008 -0.00055 0.00121 0.00066 2.09569 R3 2.70335 -0.00256 -0.00316 -0.01284 -0.01598 2.68737 R4 2.11374 -0.00366 -0.00098 -0.01098 -0.01197 2.10177 R5 2.63131 0.01158 -0.00025 0.02661 0.02641 2.65771 R6 2.64292 0.00807 0.00059 0.01980 0.02039 2.66331 R7 2.86261 -0.00771 -0.00529 -0.02666 -0.03198 2.83063 R8 2.63814 0.01061 0.00072 0.02713 0.02786 2.66600 R9 2.14390 -0.00884 -0.00338 -0.03248 -0.03587 2.10804 R10 3.27146 0.03041 0.00846 0.08158 0.08999 3.36145 R11 2.14270 -0.00833 -0.00292 -0.02981 -0.03274 2.10997 R12 2.05830 0.00053 -0.00013 0.00039 0.00025 2.05856 R13 2.63924 -0.00005 0.00095 0.00294 0.00388 2.64312 R14 2.64068 -0.00052 0.00110 0.00286 0.00396 2.64464 R15 2.05487 0.00063 -0.00020 0.00038 0.00017 2.05505 R16 2.64424 0.00064 -0.00016 -0.00199 -0.00217 2.64208 R17 2.05453 0.00065 -0.00034 0.00030 -0.00004 2.05449 R18 2.05439 0.00054 -0.00037 -0.00018 -0.00056 2.05383 R19 3.23171 -0.00384 0.00254 0.00222 0.00475 3.23647 R20 2.77156 0.00243 0.02676 -0.02565 0.00111 2.77267 A1 1.96636 -0.00241 0.00143 -0.00345 -0.00222 1.96414 A2 1.97409 0.00482 -0.00298 0.00055 -0.00248 1.97161 A3 1.94050 -0.00148 0.00196 -0.00459 -0.00261 1.93789 A4 1.77913 -0.00018 -0.00471 -0.01059 -0.01529 1.76385 A5 1.91688 0.00049 0.00336 0.00939 0.01273 1.92960 A6 1.87894 -0.00108 0.00075 0.00929 0.01000 1.88894 A7 2.16571 -0.00069 0.00092 -0.00582 -0.00492 2.16079 A8 2.03399 0.00220 -0.00150 0.00420 0.00266 2.03664 A9 2.08325 -0.00152 0.00056 0.00141 0.00196 2.08521 A10 2.13000 0.00074 0.00194 0.01315 0.01499 2.14499 A11 2.10270 -0.00391 -0.00005 -0.01486 -0.01484 2.08786 A12 2.05005 0.00317 -0.00192 0.00184 -0.00006 2.04999 A13 1.86546 0.00491 0.00063 0.03709 0.03737 1.90283 A14 2.03375 -0.00440 -0.00119 -0.01767 -0.01872 2.01504 A15 1.83154 0.00568 0.00092 0.04586 0.04624 1.87778 A16 1.95448 -0.00207 0.00056 -0.02724 -0.02668 1.92780 A17 1.80658 0.00064 -0.00156 0.00948 0.00617 1.81274 A18 1.95394 -0.00356 0.00059 -0.03849 -0.03778 1.91616 A19 2.08854 0.00044 0.00139 0.00920 0.01058 2.09912 A20 2.10452 0.00072 -0.00045 0.00054 0.00006 2.10458 A21 2.09010 -0.00116 -0.00094 -0.00968 -0.01061 2.07948 A22 2.09536 0.00115 -0.00038 0.00489 0.00451 2.09987 A23 2.09389 0.00051 0.00135 0.00904 0.01038 2.10427 A24 2.09393 -0.00166 -0.00097 -0.01395 -0.01492 2.07901 A25 2.09080 0.00183 0.00030 0.00534 0.00561 2.09641 A26 2.09778 -0.00120 -0.00084 -0.00727 -0.00809 2.08969 A27 2.09460 -0.00063 0.00053 0.00192 0.00247 2.09707 A28 2.08972 0.00172 0.00001 0.00272 0.00270 2.09241 A29 2.09815 -0.00108 -0.00070 -0.00554 -0.00622 2.09192 A30 2.09532 -0.00064 0.00069 0.00282 0.00353 2.09885 A31 2.04969 -0.00114 0.00268 -0.00075 0.00157 2.05127 A32 1.72160 -0.00035 -0.00466 -0.01520 -0.01989 1.70171 A33 1.89528 -0.00074 0.00338 -0.00114 0.00235 1.89763 A34 1.85459 0.00207 0.00202 0.02014 0.02215 1.87674 D1 2.33545 0.00068 -0.00543 -0.00975 -0.01527 2.32017 D2 -0.82987 0.00065 -0.00666 -0.02034 -0.02704 -0.85692 D3 0.32915 -0.00066 0.00166 0.00564 0.00714 0.33629 D4 -2.83617 -0.00069 0.00044 -0.00495 -0.00463 -2.84080 D5 -1.78731 -0.00160 0.00134 -0.00346 -0.00217 -1.78948 D6 1.33055 -0.00163 0.00011 -0.01405 -0.01394 1.31661 D7 -0.89386 -0.00186 -0.00481 -0.03104 -0.03586 -0.92972 D8 -3.00964 -0.00129 -0.00180 -0.02054 -0.02256 -3.03220 D9 1.25700 -0.00134 -0.00373 -0.02983 -0.03362 1.22338 D10 -0.05982 -0.00016 -0.00157 0.00228 0.00068 -0.05914 D11 3.11424 -0.00017 -0.00046 -0.00258 -0.00301 3.11123 D12 3.10613 -0.00018 -0.00030 0.01313 0.01275 3.11888 D13 -0.00299 -0.00019 0.00081 0.00826 0.00906 0.00607 D14 0.02007 0.00012 0.00094 0.00879 0.00976 0.02983 D15 -3.11405 0.00009 0.00067 0.00023 0.00088 -3.11317 D16 3.13911 0.00010 -0.00022 -0.00138 -0.00157 3.13754 D17 0.00499 0.00007 -0.00049 -0.00994 -0.01045 -0.00546 D18 2.53077 -0.00237 0.00183 -0.01975 -0.01853 2.51224 D19 0.33051 -0.00045 0.00143 -0.00130 0.00014 0.33066 D20 -1.84145 0.00263 0.00072 0.02440 0.02588 -1.81557 D21 -0.64235 -0.00249 0.00077 -0.01533 -0.01520 -0.65755 D22 -2.84261 -0.00057 0.00038 0.00312 0.00348 -2.83913 D23 1.26861 0.00251 -0.00034 0.02882 0.02922 1.29782 D24 -0.00137 0.00016 -0.00060 -0.00221 -0.00285 -0.00422 D25 -3.13906 0.00006 0.00022 0.00265 0.00288 -3.13618 D26 -3.11195 0.00020 0.00040 -0.00709 -0.00663 -3.11858 D27 0.03355 0.00009 0.00123 -0.00223 -0.00090 0.03264 D28 -0.71070 -0.00089 0.00005 -0.00643 -0.00622 -0.71692 D29 1.21759 0.00101 0.00138 0.00894 0.01036 1.22795 D30 -2.86570 -0.00230 -0.00034 -0.01977 -0.01982 -2.88552 D31 -0.93741 -0.00039 0.00099 -0.00439 -0.00324 -0.94065 D32 1.39741 0.00051 0.00088 0.01057 0.01143 1.40884 D33 -2.95749 0.00242 0.00222 0.02594 0.02801 -2.92948 D34 -0.00261 0.00007 -0.00003 0.00556 0.00550 0.00289 D35 3.13765 0.00002 0.00014 0.00532 0.00544 -3.14009 D36 -3.13672 0.00004 -0.00031 -0.00309 -0.00337 -3.14009 D37 0.00354 -0.00001 -0.00014 -0.00333 -0.00343 0.00011 D38 0.00377 -0.00001 0.00007 -0.00222 -0.00213 0.00164 D39 -3.13549 -0.00010 0.00060 0.00095 0.00155 -3.13394 D40 3.14146 0.00010 -0.00076 -0.00703 -0.00772 3.13375 D41 0.00220 0.00001 -0.00022 -0.00386 -0.00404 -0.00184 D42 -0.00179 -0.00011 0.00025 0.00056 0.00083 -0.00096 D43 3.14114 -0.00006 0.00007 0.00081 0.00089 -3.14116 D44 3.13748 -0.00002 -0.00028 -0.00262 -0.00288 3.13460 D45 -0.00278 0.00003 -0.00046 -0.00237 -0.00282 -0.00560 D46 1.04202 -0.00017 0.00371 0.02594 0.02950 1.07152 D47 -0.91883 0.00018 0.00120 0.02719 0.02849 -0.89034 Item Value Threshold Converged? Maximum Force 0.030408 0.000450 NO RMS Force 0.004132 0.000300 NO Maximum Displacement 0.077623 0.001800 NO RMS Displacement 0.017140 0.001200 NO Predicted change in Energy=-2.888581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.942688 -1.315830 0.070786 2 6 0 -2.286313 0.033787 0.013889 3 6 0 -2.993796 1.249196 0.028446 4 6 0 -4.490042 1.319691 0.028576 5 1 0 -0.316222 -0.881829 -0.020770 6 1 0 -2.539817 -2.016761 -0.688329 7 6 0 -0.877321 0.051860 -0.013063 8 6 0 -2.285146 2.468923 0.008454 9 1 0 -4.813445 2.180728 0.659782 10 6 0 -0.885969 2.472552 -0.020583 11 6 0 -0.181412 1.264980 -0.031939 12 1 0 -2.816578 3.417580 0.024374 13 1 0 -0.349314 3.418026 -0.028595 14 1 0 0.905204 1.265156 -0.054074 15 8 0 -4.317028 -1.280203 -0.292900 16 16 0 -5.325424 -0.168067 0.531422 17 8 0 -5.114900 -0.363144 1.970308 18 1 0 -4.814425 1.605861 -1.000772 19 1 0 -2.863628 -1.755538 1.089322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501843 0.000000 3 C 2.565884 1.406400 0.000000 4 C 3.056478 2.551507 1.497906 0.000000 5 H 2.663656 2.172743 3.422439 4.719099 0.000000 6 H 1.108993 2.182229 3.374364 3.930552 2.584198 7 C 2.478578 1.409365 2.432036 3.828953 1.089342 8 C 3.841953 2.435142 1.410786 2.486505 3.886522 9 H 4.009061 3.378303 2.139500 1.115525 5.483377 10 C 4.311644 2.812423 2.437609 3.784290 3.402422 11 C 3.780976 2.438964 2.813076 4.309403 2.151067 12 H 4.735317 3.425105 2.175618 2.683587 4.973805 13 H 5.398597 3.899595 3.420579 4.642403 4.299989 14 H 4.635013 3.421501 3.899905 5.396155 2.470330 15 O 1.422093 2.438133 2.872641 2.625401 4.029790 16 S 2.684581 3.089463 2.774547 1.778803 5.089841 17 O 3.038799 3.462085 3.296900 2.644372 5.221181 18 H 3.631517 3.145203 2.121600 1.116546 5.232861 19 H 1.112209 2.165994 3.189173 3.636954 2.912893 6 7 8 9 10 6 H 0.000000 7 C 2.738443 0.000000 8 C 4.546616 2.797253 0.000000 9 H 4.960413 4.525248 2.626705 0.000000 10 C 4.830634 2.420718 1.399483 3.996640 0.000000 11 C 4.094233 1.398680 2.424213 4.772086 1.398126 12 H 5.487859 3.884609 1.087485 2.433315 2.149965 13 H 5.896648 3.407360 2.156296 4.683293 1.087191 14 H 4.800148 2.156656 3.410469 5.835307 2.160377 15 O 1.964016 3.699228 4.274962 3.623821 5.092101 16 S 3.558802 4.486697 4.058387 2.407371 5.194838 17 O 4.053869 4.697134 4.458361 2.877436 5.467053 18 H 4.288921 4.346409 2.856687 1.757245 4.140615 19 H 1.825687 2.902991 4.398748 4.413670 4.797891 11 12 13 14 15 11 C 0.000000 12 H 3.403080 0.000000 13 H 2.159585 2.467833 0.000000 14 H 1.086841 4.300087 2.491849 0.000000 15 O 4.863063 4.941779 6.155158 5.814430 0.000000 16 S 5.369531 4.405482 6.159168 6.420098 1.712664 17 O 5.567682 4.833509 6.403410 6.556762 2.568990 18 H 4.745487 2.885245 4.915921 5.807450 3.012947 19 H 4.192259 5.281806 5.859801 4.963470 2.061275 16 17 18 19 16 S 0.000000 17 O 1.467232 0.000000 18 H 2.399074 3.576951 0.000000 19 H 2.981905 2.789825 4.412834 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 0.503488 1.680366 -0.122785 2 6 0 -0.668904 0.742962 -0.074799 3 6 0 -0.559422 -0.653828 -0.197084 4 6 0 0.741132 -1.347819 -0.462898 5 1 0 -2.033303 2.402630 0.248816 6 1 0 0.327628 2.547045 -0.791967 7 6 0 -1.934084 1.322479 0.148335 8 6 0 -1.716752 -1.455031 -0.102317 9 1 0 0.757556 -2.314812 0.093027 10 6 0 -2.967324 -0.866429 0.117158 11 6 0 -3.077069 0.521781 0.242001 12 1 0 -1.649066 -2.536893 -0.189593 13 1 0 -3.852004 -1.493447 0.195738 14 1 0 -4.047077 0.981247 0.412881 15 8 0 1.653750 1.099898 -0.724700 16 16 0 2.201749 -0.398691 -0.102489 17 8 0 2.323101 -0.255191 1.352657 18 1 0 0.745908 -1.656079 -1.536037 19 1 0 0.781171 2.024836 0.897628 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1727408 0.7327279 0.6095158 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9644235309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001373 -0.000559 -0.000058 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) = -0.766207652145E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003824796 0.001332385 0.000070807 2 6 0.007669147 0.002793985 0.001227064 3 6 -0.000172704 0.000566347 -0.000116798 4 6 0.010545625 0.017838772 -0.004904887 5 1 -0.000959949 -0.000222489 0.000133590 6 1 0.002698647 -0.001075258 0.000516443 7 6 -0.001684606 0.005141097 -0.000337935 8 6 0.005162037 -0.004462280 0.000376307 9 1 -0.001200514 -0.002551315 0.000758042 10 6 -0.005089125 -0.000327856 0.000403689 11 6 -0.002683600 -0.003599866 -0.000058832 12 1 -0.000864691 -0.000625018 -0.000189959 13 1 0.000508646 0.000574702 -0.000174437 14 1 0.000686984 0.000193758 0.000017918 15 8 -0.009329903 0.003027019 0.001449875 16 16 -0.000749883 -0.016945825 0.001504907 17 8 -0.000265137 0.001508923 -0.001259941 18 1 -0.001585412 -0.003003071 0.001143644 19 1 0.001139235 -0.000164009 -0.000559496 ------------------------------------------------------------------- Cartesian Forces: Max 0.017838772 RMS 0.004369037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012717845 RMS 0.002024642 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -3.52D-03 DEPred=-2.89D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 1.3911D+00 5.4396D-01 Trust test= 1.22D+00 RLast= 1.81D-01 DXMaxT set to 8.27D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01803 0.01816 0.01838 0.02010 0.02017 Eigenvalues --- 0.02118 0.02151 0.02201 0.02286 0.02465 Eigenvalues --- 0.04530 0.05597 0.06907 0.07793 0.08240 Eigenvalues --- 0.09411 0.11036 0.12192 0.12404 0.12968 Eigenvalues --- 0.15649 0.15985 0.16000 0.16000 0.16149 Eigenvalues --- 0.20164 0.21554 0.22001 0.22649 0.23202 Eigenvalues --- 0.24671 0.28197 0.33646 0.33683 0.33685 Eigenvalues --- 0.33692 0.37225 0.37230 0.37520 0.38786 Eigenvalues --- 0.39753 0.39964 0.40726 0.42342 0.43936 Eigenvalues --- 0.47002 0.47947 0.48501 0.51619 0.54271 Eigenvalues --- 0.61627 RFO step: Lambda=-1.45758873D-03 EMin= 1.80347580D-02 Quartic linear search produced a step of 0.29198. Iteration 1 RMS(Cart)= 0.01114366 RMS(Int)= 0.00031687 Iteration 2 RMS(Cart)= 0.00023084 RMS(Int)= 0.00022545 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00022545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83807 0.00299 -0.00452 0.00557 0.00109 2.83916 R2 2.09569 0.00131 0.00019 0.00441 0.00460 2.10029 R3 2.68737 0.00374 -0.00467 0.00685 0.00219 2.68956 R4 2.10177 -0.00037 -0.00349 -0.00060 -0.00409 2.09768 R5 2.65771 -0.00222 0.00771 -0.01222 -0.00448 2.65323 R6 2.66331 -0.00430 0.00595 -0.01552 -0.00957 2.65374 R7 2.83063 -0.00115 -0.00934 -0.00606 -0.01540 2.81523 R8 2.66600 -0.00405 0.00814 -0.01545 -0.00731 2.65869 R9 2.10804 -0.00119 -0.01047 -0.00479 -0.01526 2.09278 R10 3.36145 0.01272 0.02628 0.03220 0.05843 3.41988 R11 2.10997 -0.00136 -0.00956 -0.00494 -0.01450 2.09546 R12 2.05856 -0.00030 0.00007 -0.00179 -0.00171 2.05685 R13 2.64312 -0.00423 0.00113 -0.00870 -0.00757 2.63555 R14 2.64464 -0.00490 0.00116 -0.01006 -0.00891 2.63573 R15 2.05505 -0.00013 0.00005 -0.00129 -0.00124 2.05381 R16 2.64208 -0.00061 -0.00063 -0.00234 -0.00298 2.63910 R17 2.05449 0.00075 -0.00001 0.00187 0.00185 2.05635 R18 2.05383 0.00069 -0.00016 0.00160 0.00144 2.05527 R19 3.23647 -0.00714 0.00139 -0.01235 -0.01097 3.22550 R20 2.77267 -0.00147 0.00032 -0.00004 0.00029 2.77295 A1 1.96414 -0.00169 -0.00065 -0.00738 -0.00818 1.95596 A2 1.97161 0.00306 -0.00072 0.01099 0.01023 1.98184 A3 1.93789 -0.00113 -0.00076 -0.00891 -0.00972 1.92817 A4 1.76385 0.00105 -0.00446 0.01599 0.01155 1.77540 A5 1.92960 -0.00057 0.00372 -0.01188 -0.00831 1.92130 A6 1.88894 -0.00049 0.00292 0.00335 0.00629 1.89523 A7 2.16079 -0.00082 -0.00144 -0.00437 -0.00581 2.15498 A8 2.03664 0.00077 0.00078 0.00228 0.00305 2.03969 A9 2.08521 0.00005 0.00057 0.00225 0.00281 2.08803 A10 2.14499 0.00037 0.00438 0.00461 0.00892 2.15391 A11 2.08786 -0.00083 -0.00433 -0.00315 -0.00746 2.08040 A12 2.04999 0.00047 -0.00002 -0.00126 -0.00127 2.04872 A13 1.90283 0.00156 0.01091 0.01464 0.02509 1.92792 A14 2.01504 -0.00121 -0.00546 -0.00546 -0.01085 2.00419 A15 1.87778 0.00275 0.01350 0.02055 0.03353 1.91131 A16 1.92780 -0.00124 -0.00779 -0.01737 -0.02511 1.90269 A17 1.81274 0.00094 0.00180 0.01492 0.01506 1.82780 A18 1.91616 -0.00249 -0.01103 -0.02414 -0.03505 1.88111 A19 2.09912 -0.00134 0.00309 -0.00779 -0.00470 2.09442 A20 2.10458 0.00075 0.00002 0.00287 0.00288 2.10746 A21 2.07948 0.00059 -0.00310 0.00492 0.00182 2.08130 A22 2.09987 0.00133 0.00132 0.00586 0.00718 2.10705 A23 2.10427 -0.00175 0.00303 -0.01036 -0.00734 2.09693 A24 2.07901 0.00042 -0.00436 0.00455 0.00018 2.07919 A25 2.09641 -0.00065 0.00164 -0.00378 -0.00215 2.09427 A26 2.08969 0.00049 -0.00236 0.00228 -0.00008 2.08961 A27 2.09707 0.00016 0.00072 0.00152 0.00224 2.09931 A28 2.09241 -0.00064 0.00079 -0.00404 -0.00326 2.08915 A29 2.09192 0.00052 -0.00182 0.00260 0.00079 2.09272 A30 2.09885 0.00012 0.00103 0.00143 0.00247 2.10131 A31 2.05127 -0.00224 0.00046 -0.01165 -0.01132 2.03995 A32 1.70171 0.00053 -0.00581 -0.00051 -0.00643 1.69528 A33 1.89763 -0.00217 0.00069 -0.00903 -0.00833 1.88930 A34 1.87674 0.00156 0.00647 0.01102 0.01750 1.89424 D1 2.32017 0.00172 -0.00446 0.01508 0.01053 2.33070 D2 -0.85692 0.00175 -0.00790 0.02025 0.01227 -0.84465 D3 0.33629 -0.00046 0.00208 -0.00733 -0.00528 0.33101 D4 -2.84080 -0.00044 -0.00135 -0.00216 -0.00354 -2.84434 D5 -1.78948 -0.00117 -0.00063 -0.01298 -0.01357 -1.80305 D6 1.31661 -0.00114 -0.00407 -0.00782 -0.01182 1.30479 D7 -0.92972 -0.00028 -0.01047 -0.00166 -0.01216 -0.94187 D8 -3.03220 -0.00037 -0.00659 -0.00784 -0.01452 -3.04672 D9 1.22338 -0.00003 -0.00982 -0.00322 -0.01306 1.21032 D10 -0.05914 0.00013 0.00020 0.01106 0.01127 -0.04787 D11 3.11123 -0.00015 -0.00088 0.00240 0.00155 3.11278 D12 3.11888 0.00009 0.00372 0.00576 0.00948 3.12837 D13 0.00607 -0.00019 0.00265 -0.00289 -0.00024 0.00583 D14 0.02983 -0.00001 0.00285 -0.00524 -0.00239 0.02744 D15 -3.11317 0.00008 0.00026 -0.00326 -0.00301 -3.11617 D16 3.13754 0.00000 -0.00046 -0.00045 -0.00090 3.13664 D17 -0.00546 0.00008 -0.00305 0.00153 -0.00152 -0.00698 D18 2.51224 -0.00191 -0.00541 -0.02030 -0.02633 2.48591 D19 0.33066 -0.00063 0.00004 -0.00494 -0.00494 0.32571 D20 -1.81557 0.00131 0.00756 0.01437 0.02258 -1.79300 D21 -0.65755 -0.00166 -0.00444 -0.01185 -0.01687 -0.67442 D22 -2.83913 -0.00037 0.00102 0.00350 0.00451 -2.83462 D23 1.29782 0.00157 0.00853 0.02282 0.03204 1.32986 D24 -0.00422 0.00017 -0.00083 0.00254 0.00169 -0.00253 D25 -3.13618 0.00000 0.00084 -0.00276 -0.00192 -3.13811 D26 -3.11858 -0.00009 -0.00194 -0.00575 -0.00763 -3.12620 D27 0.03264 -0.00026 -0.00026 -0.01105 -0.01124 0.02140 D28 -0.71692 -0.00132 -0.00182 -0.00751 -0.00931 -0.72623 D29 1.22795 0.00001 0.00303 0.00183 0.00483 1.23277 D30 -2.88552 -0.00146 -0.00579 -0.00865 -0.01425 -2.89977 D31 -0.94065 -0.00013 -0.00095 0.00068 -0.00011 -0.94077 D32 1.40884 -0.00050 0.00334 -0.00320 0.00003 1.40888 D33 -2.92948 0.00083 0.00818 0.00613 0.01417 -2.91530 D34 0.00289 0.00004 0.00161 0.00019 0.00178 0.00467 D35 -3.14009 -0.00002 0.00159 -0.00030 0.00128 -3.13881 D36 -3.14009 0.00013 -0.00098 0.00215 0.00116 -3.13893 D37 0.00011 0.00007 -0.00100 0.00165 0.00066 0.00077 D38 0.00164 -0.00005 -0.00062 -0.00080 -0.00141 0.00023 D39 -3.13394 -0.00015 0.00045 -0.00538 -0.00492 -3.13887 D40 3.13375 0.00011 -0.00225 0.00434 0.00213 3.13587 D41 -0.00184 0.00001 -0.00118 -0.00023 -0.00139 -0.00323 D42 -0.00096 -0.00006 0.00024 -0.00056 -0.00031 -0.00127 D43 -3.14116 0.00000 0.00026 -0.00007 0.00019 -3.14097 D44 3.13460 0.00005 -0.00084 0.00404 0.00321 3.13781 D45 -0.00560 0.00011 -0.00082 0.00453 0.00372 -0.00188 D46 1.07152 -0.00130 0.00861 0.00155 0.00997 1.08149 D47 -0.89034 0.00042 0.00832 0.00853 0.01686 -0.87348 Item Value Threshold Converged? Maximum Force 0.012718 0.000450 NO RMS Force 0.002025 0.000300 NO Maximum Displacement 0.047181 0.001800 NO RMS Displacement 0.011118 0.001200 NO Predicted change in Energy=-9.003865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948490 -1.306983 0.062540 2 6 0 -2.285025 0.040000 0.010463 3 6 0 -2.992651 1.252630 0.020261 4 6 0 -4.480161 1.334349 0.023887 5 1 0 -0.326306 -0.881010 -0.011472 6 1 0 -2.529438 -2.008280 -0.691018 7 6 0 -0.880938 0.055509 -0.008466 8 6 0 -2.278045 2.464438 0.003716 9 1 0 -4.820293 2.172392 0.662980 10 6 0 -0.883469 2.469089 -0.019096 11 6 0 -0.181337 1.261894 -0.026007 12 1 0 -2.810147 3.412043 0.014262 13 1 0 -0.347145 3.415860 -0.029087 14 1 0 0.906124 1.257858 -0.043181 15 8 0 -4.323772 -1.278005 -0.302706 16 16 0 -5.323308 -0.181253 0.540758 17 8 0 -5.102919 -0.361621 1.980240 18 1 0 -4.839392 1.591662 -0.993137 19 1 0 -2.861555 -1.743606 1.079399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502418 0.000000 3 C 2.560342 1.404031 0.000000 4 C 3.053546 2.548360 1.489757 0.000000 5 H 2.657589 2.164561 3.415088 4.707821 0.000000 6 H 1.111428 2.178822 3.369573 3.935680 2.566381 7 C 2.477134 1.404300 2.427603 3.819801 1.088436 8 C 3.831001 2.424458 1.406917 2.475242 3.873182 9 H 3.996276 3.376456 2.144603 1.107450 5.474858 10 C 4.304613 2.804587 2.435154 3.771694 3.396123 11 C 3.776784 2.433075 2.811710 4.299723 2.147851 12 H 4.721300 3.412688 2.167120 2.665680 4.959882 13 H 5.392646 3.892733 3.417704 4.627884 4.296956 14 H 4.631159 3.416063 3.899295 5.387245 2.468734 15 O 1.423252 2.447795 2.877552 2.637331 4.027674 16 S 2.671277 3.092140 2.785480 1.809724 5.075889 17 O 3.035267 3.461480 3.301599 2.662980 5.201223 18 H 3.618302 3.152723 2.133628 1.108871 5.238867 19 H 1.110045 2.157837 3.180628 3.634254 2.891637 6 7 8 9 10 6 H 0.000000 7 C 2.728123 0.000000 8 C 4.533328 2.784779 0.000000 9 H 4.955739 4.522228 2.642526 0.000000 10 C 4.817419 2.413605 1.394770 4.006475 0.000000 11 C 4.080423 1.394673 2.417266 4.777407 1.396551 12 H 5.473219 3.871522 1.086830 2.449134 2.145312 13 H 5.884034 3.402546 2.152824 4.694062 1.088172 14 H 4.784395 2.154168 3.405431 5.841822 2.161088 15 O 1.975784 3.703774 4.276071 3.617226 5.094785 16 S 3.558231 4.482450 4.069610 2.409897 5.200954 17 O 4.058314 4.685518 4.457934 2.869891 5.460222 18 H 4.287978 4.358750 2.883740 1.755089 4.167489 19 H 1.820640 2.888444 4.382376 4.398306 4.781874 11 12 13 14 15 11 C 0.000000 12 H 3.396381 0.000000 13 H 2.160340 2.463386 0.000000 14 H 1.087604 4.295868 2.495566 0.000000 15 O 4.866972 4.938429 6.157987 5.818055 0.000000 16 S 5.370638 4.416441 6.166534 6.420113 1.706860 17 O 5.557229 4.833469 6.397198 6.544123 2.580441 18 H 4.768811 2.906282 4.943417 5.833078 2.996256 19 H 4.175946 5.264777 5.845604 4.946148 2.065206 16 17 18 19 16 S 0.000000 17 O 1.467383 0.000000 18 H 2.393791 3.567315 0.000000 19 H 2.965014 2.783004 4.396733 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 0.506996 1.669000 -0.131368 2 6 0 -0.671171 0.738235 -0.077915 3 6 0 -0.563208 -0.655736 -0.206325 4 6 0 0.724182 -1.358110 -0.468382 5 1 0 -2.018598 2.398559 0.258371 6 1 0 0.318842 2.543303 -0.791266 7 6 0 -1.928705 1.318946 0.153265 8 6 0 -1.723029 -1.445962 -0.107457 9 1 0 0.765372 -2.312678 0.091573 10 6 0 -2.968038 -0.859139 0.118315 11 6 0 -3.073008 0.527360 0.248534 12 1 0 -1.656757 -2.526708 -0.201245 13 1 0 -3.854189 -1.486072 0.194533 14 1 0 -4.040443 0.991814 0.425268 15 8 0 1.659664 1.093182 -0.735882 16 16 0 2.207405 -0.390853 -0.094798 17 8 0 2.314431 -0.258158 1.362649 18 1 0 0.773487 -1.655028 -1.535623 19 1 0 0.776929 2.012717 0.889021 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1764018 0.7317847 0.6104067 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0743421957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000256 0.000283 0.000654 Ang= 0.09 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) = -0.776834204734E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000950255 -0.000235550 -0.001191102 2 6 0.001616781 0.000161841 0.000563152 3 6 -0.000147830 0.000693374 0.000081312 4 6 0.000112908 0.003456803 -0.000693475 5 1 -0.000071089 -0.000876983 0.000103512 6 1 0.000826374 -0.000432917 0.000741023 7 6 0.000958374 0.000977954 -0.000461450 8 6 0.002180330 0.000358743 0.000114450 9 1 -0.000432643 0.000595852 0.001881224 10 6 -0.001134561 0.001936810 0.000009889 11 6 0.000959696 -0.001782643 0.000028606 12 1 -0.001080853 0.000519105 -0.000090481 13 1 0.000586078 0.000226923 -0.000026205 14 1 0.000465097 0.000359567 0.000023580 15 8 -0.006483937 0.002628092 0.002371816 16 16 0.002755423 -0.007714115 0.000328883 17 8 -0.000185695 0.001035332 -0.002689467 18 1 -0.000195318 -0.000888084 -0.001608086 19 1 0.000221121 -0.001020106 0.000512817 ------------------------------------------------------------------- Cartesian Forces: Max 0.007714115 RMS 0.001765998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005612903 RMS 0.001044738 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.06D-03 DEPred=-9.00D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.3911D+00 3.6800D-01 Trust test= 1.18D+00 RLast= 1.23D-01 DXMaxT set to 8.27D-01 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01806 0.01816 0.01836 0.02010 0.02017 Eigenvalues --- 0.02120 0.02151 0.02201 0.02286 0.02474 Eigenvalues --- 0.04485 0.05581 0.06762 0.06922 0.07903 Eigenvalues --- 0.09799 0.11114 0.12170 0.12486 0.12932 Eigenvalues --- 0.15573 0.15999 0.16000 0.16017 0.16155 Eigenvalues --- 0.19824 0.21488 0.21991 0.22291 0.23362 Eigenvalues --- 0.24674 0.28180 0.33648 0.33661 0.33688 Eigenvalues --- 0.33739 0.37225 0.37259 0.37497 0.38766 Eigenvalues --- 0.39636 0.39851 0.40928 0.42278 0.43787 Eigenvalues --- 0.46182 0.48208 0.48499 0.52466 0.56402 Eigenvalues --- 0.61731 RFO step: Lambda=-3.09780098D-04 EMin= 1.80552345D-02 Quartic linear search produced a step of 0.22786. Iteration 1 RMS(Cart)= 0.00587697 RMS(Int)= 0.00006702 Iteration 2 RMS(Cart)= 0.00003655 RMS(Int)= 0.00005497 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83916 0.00307 0.00025 0.00614 0.00640 2.84555 R2 2.10029 0.00008 0.00105 -0.00056 0.00049 2.10078 R3 2.68956 0.00233 0.00050 0.00304 0.00353 2.69308 R4 2.09768 0.00089 -0.00093 0.00216 0.00123 2.09891 R5 2.65323 0.00152 -0.00102 0.00494 0.00393 2.65716 R6 2.65374 0.00130 -0.00218 0.00480 0.00262 2.65636 R7 2.81523 0.00199 -0.00351 0.00339 -0.00012 2.81511 R8 2.65869 0.00169 -0.00167 0.00590 0.00424 2.66293 R9 2.09278 0.00167 -0.00348 0.00362 0.00014 2.09292 R10 3.41988 0.00360 0.01331 0.00707 0.02037 3.44025 R11 2.09546 0.00133 -0.00330 0.00280 -0.00050 2.09496 R12 2.05685 0.00072 -0.00039 0.00259 0.00220 2.05905 R13 2.63555 0.00071 -0.00173 0.00275 0.00102 2.63657 R14 2.63573 0.00047 -0.00203 0.00243 0.00040 2.63613 R15 2.05381 0.00098 -0.00028 0.00344 0.00316 2.05697 R16 2.63910 0.00225 -0.00068 0.00616 0.00548 2.64458 R17 2.05635 0.00049 0.00042 0.00140 0.00182 2.05817 R18 2.05527 0.00046 0.00033 0.00132 0.00165 2.05692 R19 3.22550 -0.00561 -0.00250 -0.01198 -0.01447 3.21102 R20 2.77295 -0.00279 0.00007 -0.00340 -0.00334 2.76961 A1 1.95596 -0.00031 -0.00186 -0.00054 -0.00248 1.95348 A2 1.98184 0.00114 0.00233 0.00496 0.00727 1.98911 A3 1.92817 0.00000 -0.00221 0.00121 -0.00103 1.92714 A4 1.77540 0.00041 0.00263 0.00482 0.00746 1.78286 A5 1.92130 -0.00063 -0.00189 -0.00770 -0.00965 1.91165 A6 1.89523 -0.00063 0.00143 -0.00303 -0.00160 1.89363 A7 2.15498 -0.00055 -0.00132 -0.00111 -0.00243 2.15255 A8 2.03969 0.00074 0.00069 0.00197 0.00265 2.04234 A9 2.08803 -0.00019 0.00064 -0.00075 -0.00011 2.08792 A10 2.15391 -0.00098 0.00203 -0.00276 -0.00072 2.15319 A11 2.08040 -0.00007 -0.00170 -0.00037 -0.00207 2.07833 A12 2.04872 0.00106 -0.00029 0.00312 0.00282 2.05154 A13 1.92792 0.00001 0.00572 0.00083 0.00639 1.93431 A14 2.00419 -0.00031 -0.00247 -0.00229 -0.00475 1.99943 A15 1.91131 0.00031 0.00764 0.00070 0.00819 1.91950 A16 1.90269 -0.00008 -0.00572 -0.00426 -0.00996 1.89273 A17 1.82780 0.00077 0.00343 0.01045 0.01350 1.84131 A18 1.88111 -0.00061 -0.00799 -0.00433 -0.01230 1.86881 A19 2.09442 -0.00064 -0.00107 -0.00319 -0.00426 2.09017 A20 2.10746 0.00022 0.00066 0.00076 0.00142 2.10887 A21 2.08130 0.00041 0.00041 0.00243 0.00284 2.08414 A22 2.10705 0.00024 0.00164 0.00086 0.00250 2.10955 A23 2.09693 -0.00082 -0.00167 -0.00452 -0.00619 2.09074 A24 2.07919 0.00059 0.00004 0.00367 0.00371 2.08290 A25 2.09427 -0.00022 -0.00049 -0.00080 -0.00129 2.09298 A26 2.08961 0.00052 -0.00002 0.00302 0.00301 2.09261 A27 2.09931 -0.00030 0.00051 -0.00222 -0.00171 2.09759 A28 2.08915 0.00003 -0.00074 0.00031 -0.00044 2.08871 A29 2.09272 0.00036 0.00018 0.00217 0.00235 2.09506 A30 2.10131 -0.00038 0.00056 -0.00247 -0.00191 2.09941 A31 2.03995 -0.00051 -0.00258 -0.00395 -0.00655 2.03340 A32 1.69528 0.00146 -0.00147 0.00541 0.00392 1.69920 A33 1.88930 -0.00142 -0.00190 -0.00542 -0.00733 1.88197 A34 1.89424 0.00045 0.00399 0.00383 0.00784 1.90208 D1 2.33070 0.00072 0.00240 0.00530 0.00766 2.33837 D2 -0.84465 0.00066 0.00280 0.00918 0.01194 -0.83271 D3 0.33101 -0.00032 -0.00120 -0.00365 -0.00487 0.32613 D4 -2.84434 -0.00038 -0.00081 0.00023 -0.00060 -2.84494 D5 -1.80305 -0.00031 -0.00309 -0.00416 -0.00723 -1.81028 D6 1.30479 -0.00037 -0.00269 -0.00028 -0.00296 1.30183 D7 -0.94187 0.00021 -0.00277 0.00367 0.00091 -0.94096 D8 -3.04672 -0.00025 -0.00331 -0.00119 -0.00455 -3.05127 D9 1.21032 0.00052 -0.00298 0.00640 0.00341 1.21373 D10 -0.04787 -0.00015 0.00257 0.00191 0.00447 -0.04340 D11 3.11278 -0.00021 0.00035 0.00254 0.00288 3.11566 D12 3.12837 -0.00011 0.00216 -0.00212 0.00004 3.12841 D13 0.00583 -0.00017 -0.00005 -0.00150 -0.00155 0.00428 D14 0.02744 0.00004 -0.00054 -0.00466 -0.00520 0.02224 D15 -3.11617 0.00019 -0.00069 -0.00056 -0.00124 -3.11741 D16 3.13664 -0.00002 -0.00021 -0.00095 -0.00115 3.13549 D17 -0.00698 0.00012 -0.00035 0.00316 0.00282 -0.00416 D18 2.48591 -0.00080 -0.00600 -0.00701 -0.01317 2.47273 D19 0.32571 -0.00046 -0.00113 -0.00025 -0.00140 0.32431 D20 -1.79300 0.00032 0.00514 0.00646 0.01175 -1.78125 D21 -0.67442 -0.00075 -0.00384 -0.00766 -0.01165 -0.68608 D22 -2.83462 -0.00041 0.00103 -0.00089 0.00012 -2.83450 D23 1.32986 0.00037 0.00730 0.00582 0.01327 1.34313 D24 -0.00253 0.00011 0.00038 -0.00018 0.00020 -0.00233 D25 -3.13811 0.00000 -0.00044 -0.00224 -0.00267 -3.14078 D26 -3.12620 0.00008 -0.00174 0.00047 -0.00126 -3.12746 D27 0.02140 -0.00004 -0.00256 -0.00159 -0.00413 0.01727 D28 -0.72623 -0.00065 -0.00212 -0.00434 -0.00647 -0.73270 D29 1.23277 0.00005 0.00110 0.00056 0.00164 1.23442 D30 -2.89977 -0.00037 -0.00325 -0.00034 -0.00358 -2.90335 D31 -0.94077 0.00033 -0.00003 0.00456 0.00454 -0.93623 D32 1.40888 -0.00092 0.00001 -0.00822 -0.00823 1.40065 D33 -2.91530 -0.00022 0.00323 -0.00332 -0.00011 -2.91542 D34 0.00467 -0.00003 0.00041 -0.00311 -0.00271 0.00196 D35 -3.13881 -0.00007 0.00029 -0.00247 -0.00218 -3.14099 D36 -3.13893 0.00012 0.00027 0.00096 0.00123 -3.13770 D37 0.00077 0.00008 0.00015 0.00160 0.00176 0.00254 D38 0.00023 -0.00002 -0.00032 0.00023 -0.00009 0.00014 D39 -3.13887 -0.00005 -0.00112 0.00000 -0.00112 -3.13999 D40 3.13587 0.00009 0.00048 0.00224 0.00274 3.13861 D41 -0.00323 0.00007 -0.00032 0.00201 0.00170 -0.00152 D42 -0.00127 -0.00002 -0.00007 0.00140 0.00133 0.00006 D43 -3.14097 0.00002 0.00004 0.00076 0.00080 -3.14017 D44 3.13781 0.00000 0.00073 0.00164 0.00238 3.14019 D45 -0.00188 0.00005 0.00085 0.00099 0.00184 -0.00004 D46 1.08149 -0.00040 0.00227 -0.00093 0.00131 1.08280 D47 -0.87348 0.00042 0.00384 0.00170 0.00552 -0.86795 Item Value Threshold Converged? Maximum Force 0.005613 0.000450 NO RMS Force 0.001045 0.000300 NO Maximum Displacement 0.017585 0.001800 NO RMS Displacement 0.005865 0.001200 NO Predicted change in Energy=-1.901307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.954750 -1.305874 0.058973 2 6 0 -2.285233 0.042030 0.010568 3 6 0 -2.992964 1.257018 0.018755 4 6 0 -4.480407 1.338818 0.022175 5 1 0 -0.329136 -0.883655 -0.008865 6 1 0 -2.527814 -2.008546 -0.689243 7 6 0 -0.879748 0.056587 -0.008262 8 6 0 -2.273729 2.468699 0.002567 9 1 0 -4.827721 2.167731 0.669388 10 6 0 -0.878913 2.472839 -0.018497 11 6 0 -0.177312 1.261976 -0.023925 12 1 0 -2.809875 3.415976 0.009452 13 1 0 -0.338932 3.418631 -0.029295 14 1 0 0.911054 1.258214 -0.038994 15 8 0 -4.332498 -1.281314 -0.304578 16 16 0 -5.321073 -0.189676 0.542965 17 8 0 -5.094360 -0.358850 1.981024 18 1 0 -4.848698 1.582619 -0.994647 19 1 0 -2.866156 -1.746258 1.074774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505802 0.000000 3 C 2.563492 1.406111 0.000000 4 C 3.053421 2.549624 1.489694 0.000000 5 H 2.660211 2.164160 3.417488 4.708864 0.000000 6 H 1.111687 2.180239 3.373652 3.939997 2.561734 7 C 2.483234 1.405686 2.430524 3.822275 1.089601 8 C 3.835932 2.426710 1.409160 2.479201 3.875545 9 H 3.993315 3.378890 2.149199 1.107524 5.477979 10 C 4.312050 2.808455 2.439021 3.776032 3.401235 11 C 3.783502 2.435732 2.815980 4.304028 2.151049 12 H 4.724332 3.414493 2.166728 2.665600 4.963993 13 H 5.401041 3.897578 3.423269 4.634662 4.302346 14 H 4.639891 3.420207 3.904446 5.392410 2.475193 15 O 1.425118 2.458017 2.888256 2.644567 4.033917 16 S 2.660758 3.090866 2.790664 1.820504 5.070065 17 O 3.028047 3.454648 3.298089 2.663852 5.190611 18 H 3.611170 3.155190 2.139333 1.108604 5.242205 19 H 1.110693 2.160550 3.186051 3.637508 2.890472 6 7 8 9 10 6 H 0.000000 7 C 2.728485 0.000000 8 C 4.537497 2.785962 0.000000 9 H 4.957493 4.527983 2.656710 0.000000 10 C 4.821990 2.416274 1.394982 4.019871 0.000000 11 C 4.082135 1.395215 2.419059 4.788255 1.399451 12 H 5.476602 3.874429 1.088501 2.462790 2.149163 13 H 5.889056 3.405329 2.155651 4.711915 1.089137 14 H 4.787521 2.156809 3.407322 5.853424 2.163265 15 O 1.983360 3.714736 4.288993 3.617978 5.109086 16 S 3.553719 4.482171 4.079863 2.411793 5.209319 17 O 4.054501 4.678974 4.457048 2.859212 5.457705 18 H 4.286751 4.365122 2.900006 1.764032 4.183844 19 H 1.815220 2.892928 4.389357 4.396747 4.790111 11 12 13 14 15 11 C 0.000000 12 H 3.401649 0.000000 13 H 2.162709 2.471249 0.000000 14 H 1.088477 4.301581 2.495988 0.000000 15 O 4.879822 4.947881 6.173640 5.832201 0.000000 16 S 5.374657 4.426226 6.178114 6.424520 1.699201 17 O 5.551960 4.832730 6.397253 6.539141 2.579797 18 H 4.781941 2.919967 4.963953 5.847500 2.990781 19 H 4.181686 5.271313 5.855076 4.953246 2.066142 16 17 18 19 16 S 0.000000 17 O 1.465617 0.000000 18 H 2.393411 3.561498 0.000000 19 H 2.955061 2.776884 4.392539 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 0.515891 1.664004 -0.135035 2 6 0 -0.669588 0.737271 -0.078065 3 6 0 -0.565841 -0.658908 -0.208716 4 6 0 0.720007 -1.364058 -0.470528 5 1 0 -2.008761 2.403325 0.260260 6 1 0 0.324516 2.543167 -0.787948 7 6 0 -1.926773 1.322121 0.152994 8 6 0 -1.731484 -1.444539 -0.109758 9 1 0 0.770317 -2.314506 0.095799 10 6 0 -2.975036 -0.854632 0.117318 11 6 0 -3.074695 0.534989 0.249550 12 1 0 -1.664410 -2.526488 -0.208347 13 1 0 -3.865581 -1.477115 0.192561 14 1 0 -4.041790 1.001475 0.428156 15 8 0 1.671999 1.088692 -0.737855 16 16 0 2.209149 -0.387965 -0.091144 17 8 0 2.304909 -0.263500 1.366035 18 1 0 0.783218 -1.652250 -1.539150 19 1 0 0.785964 2.010807 0.884979 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1751054 0.7302071 0.6095483 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8885782062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000049 0.000494 0.000975 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779090188689E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001223691 0.000266236 -0.000991893 2 6 -0.000363441 0.000733955 -0.000004998 3 6 0.001618111 0.000279366 0.000040871 4 6 -0.001157480 -0.000164416 0.000208892 5 1 -0.000102021 -0.000116244 -0.000015099 6 1 0.000010881 0.000055342 0.000404675 7 6 0.000106816 0.001040113 -0.000012774 8 6 0.001146007 -0.000514260 -0.000056868 9 1 0.000175598 0.000606857 0.000987878 10 6 -0.000905486 -0.000168620 -0.000022240 11 6 -0.000684074 -0.000684727 -0.000009404 12 1 -0.000281650 -0.000056072 0.000001901 13 1 0.000083400 -0.000315671 0.000033354 14 1 -0.000195643 0.000199802 0.000011840 15 8 -0.002904991 0.002089251 0.001924719 16 16 0.001758664 -0.003032965 -0.000697501 17 8 -0.000010124 0.000419491 -0.001147135 18 1 0.000491315 -0.000082524 -0.001105784 19 1 -0.000009572 -0.000554914 0.000449565 ------------------------------------------------------------------- Cartesian Forces: Max 0.003032965 RMS 0.000902103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003172768 RMS 0.000478409 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.26D-04 DEPred=-1.90D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-02 DXNew= 1.3911D+00 1.6767D-01 Trust test= 1.19D+00 RLast= 5.59D-02 DXMaxT set to 8.27D-01 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01837 0.02010 0.02021 Eigenvalues --- 0.02122 0.02152 0.02202 0.02287 0.02486 Eigenvalues --- 0.04495 0.05549 0.06055 0.06938 0.07850 Eigenvalues --- 0.09868 0.11671 0.12175 0.12560 0.12830 Eigenvalues --- 0.15449 0.15836 0.16000 0.16000 0.16082 Eigenvalues --- 0.19941 0.21439 0.21985 0.22429 0.23342 Eigenvalues --- 0.24730 0.27185 0.33616 0.33652 0.33688 Eigenvalues --- 0.33764 0.37115 0.37262 0.37368 0.38001 Eigenvalues --- 0.38923 0.39777 0.40673 0.41481 0.42681 Eigenvalues --- 0.44480 0.48039 0.48500 0.51116 0.60739 Eigenvalues --- 0.63656 RFO step: Lambda=-6.75918051D-05 EMin= 1.80489473D-02 Quartic linear search produced a step of 0.22149. Iteration 1 RMS(Cart)= 0.00243977 RMS(Int)= 0.00000844 Iteration 2 RMS(Cart)= 0.00000615 RMS(Int)= 0.00000542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84555 0.00003 0.00142 -0.00063 0.00078 2.84634 R2 2.10078 -0.00030 0.00011 -0.00100 -0.00090 2.09989 R3 2.69308 0.00093 0.00078 0.00168 0.00245 2.69554 R4 2.09891 0.00063 0.00027 0.00157 0.00184 2.10074 R5 2.65716 -0.00093 0.00087 -0.00199 -0.00112 2.65604 R6 2.65636 -0.00058 0.00058 -0.00132 -0.00074 2.65562 R7 2.81511 0.00060 -0.00003 0.00113 0.00111 2.81622 R8 2.66293 -0.00067 0.00094 -0.00152 -0.00059 2.66234 R9 2.09292 0.00098 0.00003 0.00225 0.00228 2.09520 R10 3.44025 0.00053 0.00451 0.00037 0.00488 3.44514 R11 2.09496 0.00083 -0.00011 0.00191 0.00180 2.09676 R12 2.05905 0.00005 0.00049 0.00004 0.00053 2.05957 R13 2.63657 -0.00108 0.00023 -0.00264 -0.00241 2.63416 R14 2.63613 -0.00111 0.00009 -0.00268 -0.00259 2.63354 R15 2.05697 0.00009 0.00070 0.00012 0.00082 2.05778 R16 2.64458 -0.00051 0.00121 -0.00189 -0.00068 2.64390 R17 2.05817 -0.00023 0.00040 -0.00089 -0.00049 2.05768 R18 2.05692 -0.00020 0.00037 -0.00076 -0.00040 2.05653 R19 3.21102 -0.00317 -0.00321 -0.00683 -0.01003 3.20099 R20 2.76961 -0.00118 -0.00074 -0.00150 -0.00223 2.76738 A1 1.95348 0.00009 -0.00055 0.00074 0.00018 1.95365 A2 1.98911 -0.00006 0.00161 0.00003 0.00163 1.99074 A3 1.92714 0.00021 -0.00023 0.00118 0.00095 1.92809 A4 1.78286 0.00024 0.00165 0.00164 0.00329 1.78615 A5 1.91165 -0.00025 -0.00214 -0.00231 -0.00445 1.90721 A6 1.89363 -0.00026 -0.00035 -0.00148 -0.00183 1.89180 A7 2.15255 0.00025 -0.00054 0.00154 0.00101 2.15356 A8 2.04234 -0.00015 0.00059 -0.00110 -0.00052 2.04182 A9 2.08792 -0.00010 -0.00002 -0.00044 -0.00046 2.08746 A10 2.15319 -0.00040 -0.00016 -0.00109 -0.00124 2.15195 A11 2.07833 0.00014 -0.00046 0.00040 -0.00006 2.07827 A12 2.05154 0.00026 0.00062 0.00064 0.00126 2.05280 A13 1.93431 -0.00028 0.00142 -0.00228 -0.00089 1.93342 A14 1.99943 -0.00004 -0.00105 -0.00040 -0.00146 1.99798 A15 1.91950 -0.00055 0.00181 -0.00461 -0.00281 1.91669 A16 1.89273 0.00022 -0.00221 0.00035 -0.00185 1.89088 A17 1.84131 0.00045 0.00299 0.00484 0.00781 1.84912 A18 1.86881 0.00026 -0.00272 0.00275 0.00002 1.86882 A19 2.09017 -0.00013 -0.00094 -0.00063 -0.00158 2.08859 A20 2.10887 -0.00004 0.00031 -0.00014 0.00018 2.10905 A21 2.08414 0.00017 0.00063 0.00077 0.00140 2.08554 A22 2.10955 -0.00008 0.00055 -0.00030 0.00026 2.10981 A23 2.09074 -0.00024 -0.00137 -0.00136 -0.00273 2.08801 A24 2.08290 0.00032 0.00082 0.00165 0.00247 2.08537 A25 2.09298 -0.00001 -0.00029 0.00005 -0.00024 2.09274 A26 2.09261 0.00024 0.00067 0.00145 0.00212 2.09473 A27 2.09759 -0.00023 -0.00038 -0.00150 -0.00188 2.09572 A28 2.08871 0.00008 -0.00010 0.00042 0.00032 2.08904 A29 2.09506 0.00016 0.00052 0.00107 0.00159 2.09665 A30 2.09941 -0.00025 -0.00042 -0.00149 -0.00191 2.09749 A31 2.03340 0.00034 -0.00145 0.00248 0.00103 2.03443 A32 1.69920 0.00026 0.00087 0.00148 0.00235 1.70154 A33 1.88197 -0.00062 -0.00162 -0.00310 -0.00473 1.87724 A34 1.90208 0.00014 0.00174 0.00070 0.00245 1.90453 D1 2.33837 0.00007 0.00170 0.00035 0.00204 2.34041 D2 -0.83271 0.00002 0.00264 0.00053 0.00317 -0.82954 D3 0.32613 -0.00026 -0.00108 -0.00228 -0.00336 0.32277 D4 -2.84494 -0.00032 -0.00013 -0.00209 -0.00223 -2.84717 D5 -1.81028 -0.00003 -0.00160 -0.00126 -0.00287 -1.81315 D6 1.30183 -0.00009 -0.00066 -0.00108 -0.00174 1.30009 D7 -0.94096 0.00016 0.00020 0.00482 0.00503 -0.93594 D8 -3.05127 -0.00008 -0.00101 0.00284 0.00182 -3.04945 D9 1.21373 0.00019 0.00076 0.00525 0.00601 1.21974 D10 -0.04340 -0.00023 0.00099 -0.00276 -0.00177 -0.04517 D11 3.11566 -0.00015 0.00064 0.00025 0.00088 3.11654 D12 3.12841 -0.00017 0.00001 -0.00294 -0.00293 3.12548 D13 0.00428 -0.00009 -0.00034 0.00007 -0.00028 0.00401 D14 0.02224 0.00007 -0.00115 0.00053 -0.00061 0.02162 D15 -3.11741 0.00011 -0.00027 -0.00003 -0.00031 -3.11772 D16 3.13549 0.00002 -0.00025 0.00075 0.00050 3.13599 D17 -0.00416 0.00007 0.00062 0.00018 0.00080 -0.00335 D18 2.47273 -0.00008 -0.00292 0.00100 -0.00193 2.47080 D19 0.32431 -0.00012 -0.00031 0.00264 0.00233 0.32664 D20 -1.78125 -0.00003 0.00260 0.00279 0.00540 -1.77585 D21 -0.68608 -0.00016 -0.00258 -0.00197 -0.00456 -0.69064 D22 -2.83450 -0.00021 0.00003 -0.00032 -0.00030 -2.83480 D23 1.34313 -0.00011 0.00294 -0.00017 0.00277 1.34590 D24 -0.00233 0.00005 0.00004 -0.00054 -0.00049 -0.00282 D25 -3.14078 0.00001 -0.00059 -0.00029 -0.00088 3.14153 D26 -3.12746 0.00014 -0.00028 0.00231 0.00204 -3.12543 D27 0.01727 0.00009 -0.00092 0.00256 0.00165 0.01891 D28 -0.73270 0.00001 -0.00143 -0.00022 -0.00165 -0.73436 D29 1.23442 0.00009 0.00036 0.00029 0.00065 1.23506 D30 -2.90335 0.00023 -0.00079 0.00279 0.00199 -2.90135 D31 -0.93623 0.00031 0.00101 0.00330 0.00429 -0.93194 D32 1.40065 -0.00052 -0.00182 -0.00435 -0.00617 1.39448 D33 -2.91542 -0.00044 -0.00002 -0.00385 -0.00387 -2.91929 D34 0.00196 0.00000 -0.00060 0.00004 -0.00057 0.00140 D35 -3.14099 -0.00003 -0.00048 -0.00027 -0.00075 3.14144 D36 -3.13770 0.00005 0.00027 -0.00053 -0.00025 -3.13795 D37 0.00254 0.00001 0.00039 -0.00083 -0.00044 0.00209 D38 0.00014 0.00001 -0.00002 0.00075 0.00073 0.00088 D39 -3.13999 0.00000 -0.00025 0.00105 0.00080 -3.13919 D40 3.13861 0.00006 0.00061 0.00051 0.00112 3.13973 D41 -0.00152 0.00004 0.00038 0.00080 0.00118 -0.00034 D42 0.00006 -0.00004 0.00030 -0.00050 -0.00020 -0.00015 D43 -3.14017 -0.00001 0.00018 -0.00020 -0.00002 -3.14019 D44 3.14019 -0.00002 0.00053 -0.00079 -0.00026 3.13992 D45 -0.00004 0.00001 0.00041 -0.00049 -0.00008 -0.00012 D46 1.08280 -0.00028 0.00029 -0.00349 -0.00320 1.07959 D47 -0.86795 0.00025 0.00122 -0.00092 0.00029 -0.86766 Item Value Threshold Converged? Maximum Force 0.003173 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.009480 0.001800 NO RMS Displacement 0.002440 0.001200 NO Predicted change in Energy=-4.133085D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955210 -1.305106 0.058323 2 6 0 -2.285943 0.043422 0.011005 3 6 0 -2.992553 1.258371 0.019942 4 6 0 -4.480630 1.339374 0.020977 5 1 0 -0.331800 -0.883785 -0.010648 6 1 0 -2.526841 -2.007570 -0.688562 7 6 0 -0.880865 0.057683 -0.009010 8 6 0 -2.272600 2.469264 0.003639 9 1 0 -4.829014 2.166930 0.671413 10 6 0 -0.879158 2.472752 -0.017669 11 6 0 -0.178604 1.261703 -0.024135 12 1 0 -2.810862 3.415839 0.010320 13 1 0 -0.336856 3.416925 -0.027826 14 1 0 0.909553 1.259256 -0.039434 15 8 0 -4.335387 -1.282317 -0.301199 16 16 0 -5.320091 -0.192561 0.542641 17 8 0 -5.091891 -0.353833 1.980168 18 1 0 -4.845015 1.579379 -0.999189 19 1 0 -2.864498 -1.748760 1.073579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506216 0.000000 3 C 2.564037 1.405517 0.000000 4 C 3.053126 2.548773 1.490281 0.000000 5 H 2.657921 2.163066 3.416046 4.707040 0.000000 6 H 1.111212 2.180366 3.374201 3.939895 2.557472 7 C 2.482868 1.405292 2.429344 3.821248 1.089879 8 C 3.835990 2.425889 1.408850 2.480393 3.874254 9 H 3.992750 3.378259 2.149997 1.108732 5.476951 10 C 4.311377 2.807402 2.437739 3.775797 3.400880 11 C 3.782175 2.434403 2.814295 4.302964 2.150993 12 H 4.723395 3.413024 2.165126 2.664573 4.963159 13 H 5.400072 3.896276 3.422625 4.635673 4.300747 14 H 4.639171 3.419355 3.902557 5.391117 2.476774 15 O 1.426416 2.460747 2.891613 2.645402 4.033851 16 S 2.658003 3.089398 2.792106 1.823089 5.066257 17 O 3.027180 3.450907 3.293769 2.660643 5.186778 18 H 3.606931 3.150953 2.138525 1.109557 5.235789 19 H 1.111666 2.162338 3.188947 3.640937 2.887610 6 7 8 9 10 6 H 0.000000 7 C 2.726956 0.000000 8 C 4.537160 2.784387 0.000000 9 H 4.957417 4.527668 2.659433 0.000000 10 C 4.820605 2.415085 1.393609 4.021159 0.000000 11 C 4.079684 1.393939 2.417394 4.788479 1.399091 12 H 5.475624 3.873302 1.088932 2.463687 2.149808 13 H 5.887083 3.403059 2.155495 4.714966 1.088880 14 H 4.785637 2.156456 3.404713 5.853232 2.161604 15 O 1.986676 3.716812 4.292129 3.617588 5.111403 16 S 3.551389 4.480364 4.082038 2.413490 5.209580 17 O 4.054189 4.675352 4.452521 2.852401 5.452344 18 H 4.282128 4.360102 2.900840 1.770983 4.182047 19 H 1.812770 2.893101 4.391678 4.399282 4.790987 11 12 13 14 15 11 C 0.000000 12 H 3.401509 0.000000 13 H 2.161027 2.474300 0.000000 14 H 1.088267 4.300559 2.491828 0.000000 15 O 4.881357 4.949129 6.176233 5.834167 0.000000 16 S 5.373175 4.427205 6.179519 6.423009 1.693893 17 O 5.546853 4.826367 6.392262 6.534385 2.576629 18 H 4.777765 2.920526 4.964234 5.842829 2.989349 19 H 4.181135 5.273184 5.855456 4.952820 2.066663 16 17 18 19 16 S 0.000000 17 O 1.464435 0.000000 18 H 2.396395 3.560172 0.000000 19 H 2.955264 2.780109 4.392643 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 0.516845 1.663098 -0.134921 2 6 0 -0.669044 0.736234 -0.077670 3 6 0 -0.566919 -0.659482 -0.208143 4 6 0 0.719121 -1.364551 -0.472561 5 1 0 -2.005296 2.403586 0.258820 6 1 0 0.324929 2.543038 -0.785818 7 6 0 -1.925638 1.321859 0.152246 8 6 0 -1.733334 -1.443489 -0.109816 9 1 0 0.770832 -2.314855 0.096242 10 6 0 -2.975131 -0.852986 0.116881 11 6 0 -3.073187 0.536429 0.248665 12 1 0 -1.664696 -2.525669 -0.209565 13 1 0 -3.867299 -1.472623 0.192675 14 1 0 -4.040474 1.002104 0.427072 15 8 0 1.676291 1.087687 -0.734295 16 16 0 2.209298 -0.385969 -0.091243 17 8 0 2.300029 -0.268814 1.365675 18 1 0 0.780027 -1.646812 -1.543885 19 1 0 0.786375 2.013074 0.885212 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1772559 0.7305010 0.6098063 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9454898996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000405 0.000177 0.000265 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779623843666E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001172794 0.000128130 -0.000446045 2 6 -0.001131918 0.000012650 -0.000069228 3 6 0.000579688 -0.000130261 -0.000061569 4 6 -0.001032561 -0.000351522 0.000180517 5 1 0.000006285 -0.000001229 -0.000018298 6 1 -0.000252939 0.000115488 0.000071349 7 6 0.000281457 -0.000159832 0.000059656 8 6 -0.000134500 0.000166646 -0.000015027 9 1 0.000256634 0.000121471 0.000220446 10 6 -0.000222601 0.000408724 -0.000011417 11 6 0.000245756 -0.000419401 -0.000002580 12 1 -0.000023862 -0.000044040 0.000023425 13 1 0.000029534 -0.000038115 0.000017203 14 1 0.000006376 0.000037847 -0.000005809 15 8 -0.001006979 0.001127911 0.001163540 16 16 0.000908532 -0.000950889 -0.001124727 17 8 -0.000001008 0.000092904 0.000151362 18 1 0.000423211 0.000047694 -0.000287104 19 1 -0.000103900 -0.000164175 0.000154306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001172794 RMS 0.000464047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001445617 RMS 0.000208166 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -5.34D-05 DEPred=-4.13D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 1.3911D+00 7.5918D-02 Trust test= 1.29D+00 RLast= 2.53D-02 DXMaxT set to 8.27D-01 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01808 0.01816 0.01837 0.02011 0.02024 Eigenvalues --- 0.02122 0.02153 0.02202 0.02287 0.02318 Eigenvalues --- 0.04542 0.05544 0.05802 0.06953 0.08049 Eigenvalues --- 0.09432 0.11149 0.12267 0.12324 0.12776 Eigenvalues --- 0.14212 0.15995 0.16000 0.16001 0.16193 Eigenvalues --- 0.20597 0.21465 0.21994 0.22449 0.23249 Eigenvalues --- 0.24639 0.26594 0.31532 0.33649 0.33689 Eigenvalues --- 0.33783 0.33943 0.37229 0.37346 0.37579 Eigenvalues --- 0.38813 0.39742 0.40368 0.41744 0.42892 Eigenvalues --- 0.46186 0.47858 0.48498 0.53599 0.64306 Eigenvalues --- 0.66366 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.00309412D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40511 -0.40511 Iteration 1 RMS(Cart)= 0.00252002 RMS(Int)= 0.00000720 Iteration 2 RMS(Cart)= 0.00000627 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84634 -0.00047 0.00032 -0.00101 -0.00070 2.84564 R2 2.09989 -0.00022 -0.00036 -0.00049 -0.00085 2.09903 R3 2.69554 0.00021 0.00099 0.00050 0.00149 2.69702 R4 2.10074 0.00020 0.00074 0.00036 0.00111 2.10185 R5 2.65604 -0.00029 -0.00045 -0.00036 -0.00081 2.65523 R6 2.65562 0.00029 -0.00030 0.00112 0.00082 2.65643 R7 2.81622 0.00016 0.00045 0.00060 0.00105 2.81727 R8 2.66234 0.00002 -0.00024 0.00027 0.00003 2.66237 R9 2.09520 0.00014 0.00093 0.00019 0.00111 2.09631 R10 3.44514 -0.00019 0.00198 -0.00169 0.00029 3.44543 R11 2.09676 0.00014 0.00073 0.00021 0.00094 2.09770 R12 2.05957 0.00000 0.00021 0.00001 0.00022 2.05979 R13 2.63416 0.00003 -0.00098 0.00049 -0.00048 2.63368 R14 2.63354 0.00006 -0.00105 0.00052 -0.00053 2.63301 R15 2.05778 -0.00003 0.00033 -0.00012 0.00021 2.05799 R16 2.64390 0.00048 -0.00028 0.00191 0.00163 2.64553 R17 2.05768 -0.00002 -0.00020 0.00019 -0.00001 2.05768 R18 2.05653 0.00001 -0.00016 0.00026 0.00010 2.05663 R19 3.20099 -0.00145 -0.00406 -0.00281 -0.00688 3.19412 R20 2.76738 0.00014 -0.00091 0.00049 -0.00041 2.76697 A1 1.95365 0.00019 0.00007 0.00139 0.00146 1.95511 A2 1.99074 -0.00023 0.00066 -0.00067 -0.00002 1.99072 A3 1.92809 0.00015 0.00038 0.00070 0.00109 1.92918 A4 1.78615 0.00003 0.00133 -0.00094 0.00039 1.78654 A5 1.90721 -0.00003 -0.00180 0.00057 -0.00123 1.90598 A6 1.89180 -0.00014 -0.00074 -0.00119 -0.00192 1.88988 A7 2.15356 0.00018 0.00041 0.00100 0.00140 2.15496 A8 2.04182 -0.00021 -0.00021 -0.00098 -0.00119 2.04063 A9 2.08746 0.00003 -0.00019 -0.00003 -0.00021 2.08725 A10 2.15195 -0.00017 -0.00050 -0.00034 -0.00085 2.15110 A11 2.07827 0.00021 -0.00002 0.00075 0.00073 2.07900 A12 2.05280 -0.00004 0.00051 -0.00042 0.00009 2.05289 A13 1.93342 -0.00014 -0.00036 -0.00147 -0.00183 1.93159 A14 1.99798 -0.00001 -0.00059 0.00001 -0.00059 1.99739 A15 1.91669 -0.00043 -0.00114 -0.00302 -0.00416 1.91253 A16 1.89088 0.00015 -0.00075 0.00087 0.00012 1.89100 A17 1.84912 0.00017 0.00316 0.00116 0.00432 1.85344 A18 1.86882 0.00029 0.00001 0.00271 0.00271 1.87153 A19 2.08859 0.00005 -0.00064 0.00015 -0.00049 2.08810 A20 2.10905 -0.00008 0.00007 -0.00020 -0.00012 2.10893 A21 2.08554 0.00004 0.00057 0.00005 0.00061 2.08616 A22 2.10981 -0.00010 0.00011 -0.00035 -0.00024 2.10956 A23 2.08801 0.00000 -0.00111 0.00001 -0.00110 2.08691 A24 2.08537 0.00009 0.00100 0.00034 0.00134 2.08671 A25 2.09274 -0.00002 -0.00010 -0.00006 -0.00015 2.09258 A26 2.09473 0.00006 0.00086 0.00013 0.00099 2.09572 A27 2.09572 -0.00003 -0.00076 -0.00007 -0.00083 2.09488 A28 2.08904 -0.00003 0.00013 -0.00012 0.00001 2.08905 A29 2.09665 0.00005 0.00064 0.00016 0.00080 2.09746 A30 2.09749 -0.00002 -0.00077 -0.00004 -0.00081 2.09668 A31 2.03443 0.00046 0.00042 0.00317 0.00358 2.03800 A32 1.70154 0.00001 0.00095 0.00064 0.00158 1.70313 A33 1.87724 -0.00015 -0.00191 -0.00077 -0.00269 1.87456 A34 1.90453 0.00005 0.00099 0.00025 0.00125 1.90578 D1 2.34041 -0.00017 0.00083 -0.00283 -0.00200 2.33840 D2 -0.82954 -0.00020 0.00128 -0.00344 -0.00216 -0.83170 D3 0.32277 -0.00019 -0.00136 -0.00214 -0.00350 0.31927 D4 -2.84717 -0.00022 -0.00090 -0.00275 -0.00366 -2.85083 D5 -1.81315 0.00004 -0.00116 -0.00064 -0.00179 -1.81494 D6 1.30009 0.00001 -0.00070 -0.00125 -0.00195 1.29814 D7 -0.93594 0.00011 0.00204 0.00425 0.00629 -0.92965 D8 -3.04945 -0.00002 0.00074 0.00352 0.00426 -3.04519 D9 1.21974 0.00005 0.00243 0.00380 0.00623 1.22597 D10 -0.04517 -0.00017 -0.00072 -0.00218 -0.00289 -0.04807 D11 3.11654 -0.00009 0.00036 -0.00137 -0.00101 3.11553 D12 3.12548 -0.00013 -0.00119 -0.00154 -0.00272 3.12276 D13 0.00401 -0.00006 -0.00011 -0.00073 -0.00084 0.00317 D14 0.02162 0.00005 -0.00025 0.00108 0.00083 0.02245 D15 -3.11772 0.00007 -0.00012 0.00106 0.00094 -3.11678 D16 3.13599 0.00002 0.00020 0.00051 0.00071 3.13669 D17 -0.00335 0.00004 0.00033 0.00049 0.00082 -0.00254 D18 2.47080 0.00009 -0.00078 0.00237 0.00159 2.47239 D19 0.32664 0.00001 0.00094 0.00236 0.00330 0.32994 D20 -1.77585 -0.00005 0.00219 0.00108 0.00327 -1.77258 D21 -0.69064 0.00002 -0.00185 0.00158 -0.00026 -0.69090 D22 -2.83480 -0.00006 -0.00012 0.00158 0.00146 -2.83335 D23 1.34590 -0.00012 0.00112 0.00030 0.00142 1.34732 D24 -0.00282 0.00003 -0.00020 0.00033 0.00013 -0.00268 D25 3.14153 0.00001 -0.00036 0.00066 0.00030 -3.14136 D26 -3.12543 0.00010 0.00083 0.00109 0.00192 -3.12351 D27 0.01891 0.00008 0.00067 0.00142 0.00209 0.02100 D28 -0.73436 0.00013 -0.00067 0.00053 -0.00014 -0.73449 D29 1.23506 0.00015 0.00026 0.00084 0.00110 1.23617 D30 -2.90135 0.00020 0.00081 0.00177 0.00258 -2.89878 D31 -0.93194 0.00022 0.00174 0.00208 0.00382 -0.92812 D32 1.39448 -0.00022 -0.00250 -0.00134 -0.00385 1.39063 D33 -2.91929 -0.00020 -0.00157 -0.00103 -0.00260 -2.92189 D34 0.00140 0.00000 -0.00023 0.00016 -0.00007 0.00133 D35 3.14144 -0.00001 -0.00030 0.00002 -0.00028 3.14116 D36 -3.13795 0.00002 -0.00010 0.00015 0.00004 -3.13791 D37 0.00209 0.00001 -0.00018 0.00001 -0.00017 0.00192 D38 0.00088 0.00001 0.00030 0.00032 0.00062 0.00149 D39 -3.13919 0.00000 0.00032 0.00022 0.00054 -3.13865 D40 3.13973 0.00003 0.00045 -0.00001 0.00044 3.14017 D41 -0.00034 0.00002 0.00048 -0.00011 0.00037 0.00002 D42 -0.00015 -0.00003 -0.00008 -0.00057 -0.00065 -0.00079 D43 -3.14019 -0.00001 -0.00001 -0.00043 -0.00043 -3.14062 D44 3.13992 -0.00001 -0.00011 -0.00046 -0.00057 3.13935 D45 -0.00012 0.00000 -0.00003 -0.00032 -0.00035 -0.00047 D46 1.07959 -0.00009 -0.00130 -0.00285 -0.00415 1.07544 D47 -0.86766 0.00005 0.00012 -0.00235 -0.00223 -0.86989 Item Value Threshold Converged? Maximum Force 0.001446 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.011258 0.001800 NO RMS Displacement 0.002521 0.001200 NO Predicted change in Energy=-1.380554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.954293 -1.305296 0.058300 2 6 0 -2.286616 0.043601 0.010763 3 6 0 -2.992547 1.258441 0.020637 4 6 0 -4.481217 1.338794 0.019444 5 1 0 -0.332622 -0.884285 -0.013368 6 1 0 -2.528495 -2.007331 -0.689785 7 6 0 -0.881120 0.057645 -0.010336 8 6 0 -2.273008 2.469610 0.005221 9 1 0 -4.829216 2.167016 0.670243 10 6 0 -0.879850 2.473256 -0.016299 11 6 0 -0.178940 1.261427 -0.024623 12 1 0 -2.812686 3.415496 0.012952 13 1 0 -0.336706 3.416955 -0.025269 14 1 0 0.909264 1.259817 -0.040509 15 8 0 -4.336706 -1.283070 -0.295752 16 16 0 -5.319838 -0.193285 0.542567 17 8 0 -5.092468 -0.347876 1.980738 18 1 0 -4.840073 1.577229 -1.003588 19 1 0 -2.861128 -1.751178 1.072999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505847 0.000000 3 C 2.564299 1.405087 0.000000 4 C 3.053558 2.548308 1.490838 0.000000 5 H 2.656228 2.163249 3.415791 4.706803 0.000000 6 H 1.110760 2.180733 3.374212 3.938614 2.557465 7 C 2.482008 1.405724 2.429196 3.821377 1.089996 8 C 3.836259 2.426053 1.408867 2.480954 3.874797 9 H 3.993339 3.377665 2.149617 1.109321 5.476963 10 C 4.311187 2.807659 2.437341 3.775993 3.401845 11 C 3.781208 2.434472 2.813973 4.303198 2.151238 12 H 4.723133 3.412687 2.164555 2.663968 4.963822 13 H 5.399851 3.896532 3.422686 4.636563 4.301258 14 H 4.638604 3.419863 3.902290 5.391393 2.477941 15 O 1.427204 2.461072 2.892428 2.644694 4.033789 16 S 2.658362 3.088586 2.792168 1.823241 5.065458 17 O 3.030547 3.450632 3.291188 2.658037 5.188480 18 H 3.604542 3.146596 2.136356 1.110056 5.230364 19 H 1.112252 2.163247 3.191009 3.644529 2.885314 6 7 8 9 10 6 H 0.000000 7 C 2.727566 0.000000 8 C 4.537764 2.784810 0.000000 9 H 4.956628 4.527703 2.658575 0.000000 10 C 4.821543 2.415619 1.393329 4.020276 0.000000 11 C 4.080151 1.393684 2.417792 4.788319 1.399955 12 H 5.475551 3.873842 1.089042 2.461123 2.150472 13 H 5.887987 3.403171 2.155842 4.714735 1.088877 14 H 4.786857 2.156758 3.404782 5.853062 2.161931 15 O 1.987320 3.717532 4.293255 3.616463 5.112527 16 S 3.549796 4.480054 4.082024 2.414131 5.209248 17 O 4.057024 4.675925 4.448623 2.848049 5.449137 18 H 4.276791 4.355341 2.898942 1.774733 4.178633 19 H 1.812088 2.892384 4.393300 4.403161 4.791438 11 12 13 14 15 11 C 0.000000 12 H 3.402653 0.000000 13 H 2.161293 2.476275 0.000000 14 H 1.088321 4.301479 2.491167 0.000000 15 O 4.882110 4.949187 6.177652 5.835377 0.000000 16 S 5.372776 4.426014 6.179633 6.422865 1.690255 17 O 5.545637 4.820016 6.388684 6.533828 2.574524 18 H 4.773287 2.919397 4.962057 5.838078 2.989268 19 H 4.180275 5.274520 5.855637 4.951954 2.066381 16 17 18 19 16 S 0.000000 17 O 1.464218 0.000000 18 H 2.399060 3.560328 0.000000 19 H 2.958655 2.787853 4.393942 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 0.515684 1.664233 -0.134121 2 6 0 -0.668831 0.736148 -0.077926 3 6 0 -0.566892 -0.659161 -0.208284 4 6 0 0.719711 -1.363313 -0.475524 5 1 0 -2.005300 2.403822 0.257280 6 1 0 0.325500 2.543199 -0.786069 7 6 0 -1.925956 1.321881 0.151452 8 6 0 -1.732787 -1.443927 -0.109620 9 1 0 0.771034 -2.314453 0.093065 10 6 0 -2.974520 -0.854024 0.117270 11 6 0 -3.073066 0.536305 0.248222 12 1 0 -1.662257 -2.526102 -0.209300 13 1 0 -3.866939 -1.473177 0.194022 14 1 0 -4.040915 1.001019 0.426408 15 8 0 1.678274 1.088490 -0.728945 16 16 0 2.209290 -0.384380 -0.092048 17 8 0 2.298018 -0.274603 1.365350 18 1 0 0.775936 -1.640842 -1.548855 19 1 0 0.783909 2.016676 0.886145 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1774624 0.7307333 0.6098497 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9608237727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000609 0.000085 -0.000018 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779802951294E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000618725 0.000019856 -0.000052849 2 6 -0.000685358 -0.000107483 -0.000056409 3 6 0.000091556 -0.000354822 -0.000072213 4 6 -0.000464926 -0.000032376 0.000028218 5 1 0.000013073 0.000083389 -0.000013126 6 1 -0.000215125 0.000104473 -0.000111891 7 6 0.000231441 -0.000111445 0.000084485 8 6 -0.000099796 0.000266449 0.000019313 9 1 0.000150962 -0.000123728 -0.000147442 10 6 0.000084815 -0.000073693 -0.000017792 11 6 -0.000018103 0.000058197 0.000012970 12 1 0.000106916 -0.000025670 0.000019632 13 1 -0.000030524 -0.000038723 0.000009435 14 1 -0.000052553 -0.000003078 -0.000009922 15 8 -0.000092286 0.000340968 0.000511043 16 16 0.000340035 -0.000064584 -0.000855206 17 8 -0.000053372 -0.000014331 0.000543183 18 1 0.000147810 0.000032279 0.000155503 19 1 -0.000073290 0.000044321 -0.000046932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000855206 RMS 0.000234923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000526746 RMS 0.000112553 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -1.79D-05 DEPred=-1.38D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 1.3911D+00 6.1045D-02 Trust test= 1.30D+00 RLast= 2.03D-02 DXMaxT set to 8.27D-01 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01697 0.01815 0.01834 0.01904 0.02017 Eigenvalues --- 0.02042 0.02123 0.02154 0.02205 0.02292 Eigenvalues --- 0.04460 0.05554 0.05970 0.06925 0.07890 Eigenvalues --- 0.09959 0.10388 0.12188 0.12319 0.12741 Eigenvalues --- 0.13860 0.15999 0.16003 0.16020 0.16306 Eigenvalues --- 0.20198 0.21489 0.21990 0.22311 0.23393 Eigenvalues --- 0.24616 0.26785 0.31280 0.33651 0.33689 Eigenvalues --- 0.33811 0.33855 0.37227 0.37342 0.37581 Eigenvalues --- 0.39289 0.39931 0.40250 0.41772 0.43982 Eigenvalues --- 0.46638 0.47911 0.48487 0.53391 0.62782 Eigenvalues --- 0.67375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.88280743D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60640 -0.75521 0.14881 Iteration 1 RMS(Cart)= 0.00254479 RMS(Int)= 0.00000681 Iteration 2 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84564 -0.00040 -0.00054 -0.00046 -0.00100 2.84464 R2 2.09903 -0.00007 -0.00038 -0.00007 -0.00046 2.09858 R3 2.69702 -0.00009 0.00054 0.00005 0.00059 2.69761 R4 2.10185 -0.00007 0.00040 -0.00019 0.00021 2.10206 R5 2.65523 -0.00015 -0.00032 -0.00037 -0.00069 2.65454 R6 2.65643 0.00021 0.00061 0.00018 0.00078 2.65722 R7 2.81727 0.00001 0.00047 0.00022 0.00069 2.81797 R8 2.66237 0.00019 0.00011 0.00049 0.00060 2.66297 R9 2.09631 -0.00023 0.00034 -0.00048 -0.00014 2.09617 R10 3.44543 -0.00022 -0.00055 -0.00015 -0.00070 3.44472 R11 2.09770 -0.00018 0.00030 -0.00041 -0.00010 2.09760 R12 2.05979 -0.00007 0.00006 -0.00022 -0.00016 2.05963 R13 2.63368 -0.00004 0.00007 -0.00056 -0.00049 2.63319 R14 2.63301 0.00001 0.00006 -0.00045 -0.00039 2.63262 R15 2.05799 -0.00008 0.00000 -0.00016 -0.00015 2.05784 R16 2.64553 -0.00009 0.00109 -0.00114 -0.00005 2.64548 R17 2.05768 -0.00005 0.00007 -0.00027 -0.00020 2.05748 R18 2.05663 -0.00005 0.00012 -0.00031 -0.00019 2.05644 R19 3.19412 -0.00037 -0.00268 -0.00100 -0.00367 3.19044 R20 2.76697 0.00053 0.00008 0.00068 0.00076 2.76773 A1 1.95511 0.00011 0.00086 0.00035 0.00121 1.95633 A2 1.99072 -0.00016 -0.00025 -0.00002 -0.00028 1.99044 A3 1.92918 0.00005 0.00052 0.00013 0.00064 1.92982 A4 1.78654 -0.00004 -0.00025 -0.00094 -0.00119 1.78536 A5 1.90598 0.00007 -0.00008 0.00090 0.00081 1.90679 A6 1.88988 -0.00005 -0.00089 -0.00046 -0.00134 1.88853 A7 2.15496 0.00009 0.00070 0.00050 0.00119 2.15615 A8 2.04063 -0.00008 -0.00064 -0.00029 -0.00093 2.03970 A9 2.08725 -0.00001 -0.00006 -0.00022 -0.00028 2.08696 A10 2.15110 0.00001 -0.00033 0.00019 -0.00015 2.15095 A11 2.07900 0.00003 0.00045 -0.00012 0.00033 2.07933 A12 2.05289 -0.00004 -0.00013 -0.00007 -0.00020 2.05269 A13 1.93159 0.00002 -0.00098 0.00005 -0.00093 1.93066 A14 1.99739 -0.00005 -0.00014 -0.00039 -0.00053 1.99686 A15 1.91253 -0.00014 -0.00210 -0.00013 -0.00223 1.91030 A16 1.89100 0.00005 0.00035 0.00014 0.00048 1.89148 A17 1.85344 -0.00001 0.00146 -0.00002 0.00143 1.85486 A18 1.87153 0.00014 0.00164 0.00039 0.00204 1.87357 A19 2.08810 0.00007 -0.00006 0.00016 0.00010 2.08820 A20 2.10893 -0.00003 -0.00010 0.00008 -0.00002 2.10890 A21 2.08616 -0.00004 0.00016 -0.00024 -0.00008 2.08608 A22 2.10956 -0.00006 -0.00019 -0.00010 -0.00029 2.10928 A23 2.08691 0.00011 -0.00026 0.00051 0.00025 2.08716 A24 2.08671 -0.00005 0.00045 -0.00042 0.00003 2.08674 A25 2.09258 0.00004 -0.00006 0.00016 0.00011 2.09269 A26 2.09572 -0.00003 0.00028 0.00003 0.00032 2.09604 A27 2.09488 -0.00001 -0.00023 -0.00020 -0.00042 2.09446 A28 2.08905 0.00003 -0.00004 0.00019 0.00015 2.08920 A29 2.09746 -0.00002 0.00025 0.00004 0.00029 2.09775 A30 2.09668 -0.00001 -0.00021 -0.00023 -0.00044 2.09624 A31 2.03800 0.00029 0.00202 0.00187 0.00388 2.04189 A32 1.70313 -0.00006 0.00061 0.00039 0.00099 1.70412 A33 1.87456 0.00005 -0.00093 0.00003 -0.00090 1.87366 A34 1.90578 0.00005 0.00039 0.00086 0.00125 1.90703 D1 2.33840 -0.00019 -0.00152 -0.00318 -0.00470 2.33370 D2 -0.83170 -0.00019 -0.00178 -0.00366 -0.00544 -0.83714 D3 0.31927 -0.00011 -0.00162 -0.00221 -0.00383 0.31545 D4 -2.85083 -0.00012 -0.00188 -0.00269 -0.00457 -2.85540 D5 -1.81494 0.00002 -0.00066 -0.00169 -0.00235 -1.81729 D6 1.29814 0.00002 -0.00092 -0.00217 -0.00309 1.29505 D7 -0.92965 0.00007 0.00306 0.00339 0.00646 -0.92320 D8 -3.04519 0.00004 0.00231 0.00359 0.00591 -3.03928 D9 1.22597 0.00000 0.00288 0.00320 0.00608 1.23206 D10 -0.04807 -0.00007 -0.00149 -0.00087 -0.00236 -0.05042 D11 3.11553 -0.00003 -0.00074 -0.00076 -0.00150 3.11403 D12 3.12276 -0.00007 -0.00121 -0.00038 -0.00159 3.12117 D13 0.00317 -0.00002 -0.00047 -0.00027 -0.00073 0.00244 D14 0.02245 0.00002 0.00059 0.00062 0.00121 0.02366 D15 -3.11678 0.00002 0.00061 0.00044 0.00106 -3.11573 D16 3.13669 0.00001 0.00035 0.00017 0.00053 3.13722 D17 -0.00254 0.00002 0.00037 0.00000 0.00037 -0.00217 D18 2.47239 0.00010 0.00125 0.00160 0.00284 2.47523 D19 0.32994 0.00005 0.00166 0.00166 0.00332 0.33326 D20 -1.77258 0.00001 0.00118 0.00152 0.00269 -1.76988 D21 -0.69090 0.00005 0.00052 0.00149 0.00201 -0.68889 D22 -2.83335 0.00001 0.00093 0.00155 0.00248 -2.83086 D23 1.34732 -0.00003 0.00045 0.00141 0.00186 1.34918 D24 -0.00268 0.00001 0.00015 0.00039 0.00054 -0.00214 D25 -3.14136 0.00001 0.00031 0.00045 0.00076 -3.14060 D26 -3.12351 0.00005 0.00086 0.00049 0.00135 -3.12216 D27 0.02100 0.00005 0.00102 0.00055 0.00157 0.02257 D28 -0.73449 0.00010 0.00016 0.00005 0.00021 -0.73428 D29 1.23617 0.00015 0.00057 0.00114 0.00171 1.23788 D30 -2.89878 0.00007 0.00127 0.00016 0.00143 -2.89735 D31 -0.92812 0.00012 0.00168 0.00125 0.00292 -0.92519 D32 1.39063 -0.00001 -0.00141 -0.00008 -0.00150 1.38913 D33 -2.92189 0.00004 -0.00100 0.00101 0.00000 -2.92189 D34 0.00133 0.00000 0.00004 0.00016 0.00020 0.00153 D35 3.14116 0.00000 -0.00006 0.00024 0.00018 3.14134 D36 -3.13791 0.00000 0.00006 -0.00002 0.00005 -3.13786 D37 0.00192 0.00000 -0.00004 0.00007 0.00003 0.00195 D38 0.00149 0.00001 0.00027 -0.00024 0.00003 0.00152 D39 -3.13865 0.00000 0.00021 0.00005 0.00026 -3.13839 D40 3.14017 0.00001 0.00010 -0.00029 -0.00019 3.13998 D41 0.00002 0.00000 0.00005 -0.00001 0.00004 0.00007 D42 -0.00079 -0.00001 -0.00036 -0.00004 -0.00040 -0.00119 D43 -3.14062 -0.00001 -0.00026 -0.00012 -0.00038 -3.14100 D44 3.13935 -0.00001 -0.00031 -0.00033 -0.00063 3.13872 D45 -0.00047 -0.00001 -0.00020 -0.00041 -0.00061 -0.00109 D46 1.07544 -0.00002 -0.00204 -0.00199 -0.00403 1.07141 D47 -0.86989 -0.00006 -0.00140 -0.00242 -0.00382 -0.87372 Item Value Threshold Converged? Maximum Force 0.000527 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.010795 0.001800 NO RMS Displacement 0.002546 0.001200 NO Predicted change in Energy=-4.858705D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.952899 -1.305871 0.058135 2 6 0 -2.287037 0.043318 0.010144 3 6 0 -2.992712 1.257876 0.020674 4 6 0 -4.481751 1.338136 0.017831 5 1 0 -0.332379 -0.883987 -0.015283 6 1 0 -2.531168 -2.006664 -0.693053 7 6 0 -0.881134 0.057691 -0.011237 8 6 0 -2.273334 2.469524 0.006535 9 1 0 -4.829474 2.167556 0.667120 10 6 0 -0.880381 2.473167 -0.015022 11 6 0 -0.179378 1.261430 -0.024700 12 1 0 -2.812980 3.415326 0.015503 13 1 0 -0.336969 3.416600 -0.022756 14 1 0 0.908719 1.260413 -0.040980 15 8 0 -4.337128 -1.284025 -0.290045 16 16 0 -5.319755 -0.193019 0.543347 17 8 0 -5.094720 -0.342164 1.982871 18 1 0 -4.837211 1.575077 -1.006674 19 1 0 -2.856578 -1.753419 1.071926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505320 0.000000 3 C 2.564330 1.404720 0.000000 4 C 3.054470 2.548212 1.491204 0.000000 5 H 2.655278 2.163615 3.415588 4.707039 0.000000 6 H 1.110518 2.180943 3.373373 3.936726 2.560166 7 C 2.481194 1.406139 2.429037 3.821626 1.089911 8 C 3.836415 2.426248 1.409183 2.481385 3.874768 9 H 3.994633 3.377572 2.149211 1.109245 5.477358 10 C 4.310662 2.807753 2.437242 3.776141 3.401586 11 C 3.780253 2.434591 2.813701 4.303267 2.150886 12 H 4.723463 3.412782 2.164930 2.664493 4.963711 13 H 5.399200 3.896521 3.422710 4.636904 4.300596 14 H 4.637643 3.420057 3.901919 5.391351 2.477789 15 O 1.427515 2.460656 2.892276 2.644131 4.034048 16 S 2.660052 3.088290 2.791668 1.822869 5.065908 17 O 3.036567 3.453018 3.290711 2.657164 5.192888 18 H 3.603375 3.143818 2.135003 1.110001 5.227176 19 H 1.112362 2.163336 3.192422 3.648290 2.882623 6 7 8 9 10 6 H 0.000000 7 C 2.729294 0.000000 8 C 4.537858 2.784866 0.000000 9 H 4.955440 4.527812 2.657331 0.000000 10 C 4.822209 2.415479 1.393125 4.019210 0.000000 11 C 4.081426 1.393423 2.417668 4.787804 1.399930 12 H 5.475349 3.873817 1.088963 2.459224 2.150241 13 H 5.888598 3.402722 2.155764 4.713665 1.088771 14 H 4.788717 2.156617 3.404360 5.852450 2.161556 15 O 1.986483 3.717772 4.293756 3.615519 5.112849 16 S 3.548832 4.480153 4.081419 2.414126 5.208489 17 O 4.062380 4.678745 4.446539 2.846093 5.447781 18 H 4.271423 4.352459 2.898291 1.775578 4.176894 19 H 1.812505 2.890630 4.394142 4.407974 4.790703 11 12 13 14 15 11 C 0.000000 12 H 3.402461 0.000000 13 H 2.160925 2.476307 0.000000 14 H 1.088220 4.300917 2.490223 0.000000 15 O 4.882277 4.949777 6.178073 5.835676 0.000000 16 S 5.372296 4.425233 6.178832 6.422444 1.688310 17 O 5.546389 4.816181 6.386473 6.534945 2.574334 18 H 4.770540 2.920424 4.960996 5.835006 2.989666 19 H 4.178432 5.275780 5.854558 4.949667 2.065751 16 17 18 19 16 S 0.000000 17 O 1.464621 0.000000 18 H 2.400328 3.560828 0.000000 19 H 2.963357 2.798347 4.395722 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 0.513633 1.666138 -0.133622 2 6 0 -0.669012 0.736458 -0.078562 3 6 0 -0.566446 -0.658404 -0.209248 4 6 0 0.720534 -1.361681 -0.479010 5 1 0 -2.007229 2.403129 0.257015 6 1 0 0.325455 2.542909 -0.788689 7 6 0 -1.926904 1.321330 0.151348 8 6 0 -1.731808 -1.444408 -0.109625 9 1 0 0.771455 -2.314032 0.087435 10 6 0 -2.973585 -0.855337 0.117932 11 6 0 -3.073091 0.534927 0.248586 12 1 0 -1.660590 -2.526497 -0.208873 13 1 0 -3.865621 -1.474725 0.195736 14 1 0 -4.041339 0.998508 0.426938 15 8 0 1.679037 1.090427 -0.723698 16 16 0 2.209170 -0.383097 -0.092762 17 8 0 2.298148 -0.280337 1.365537 18 1 0 0.774017 -1.635500 -1.553377 19 1 0 0.779730 2.020900 0.886518 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1768731 0.7308385 0.6098132 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9597361275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000682 0.000017 -0.000136 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779875464517E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077338 -0.000029302 0.000076434 2 6 -0.000129496 -0.000071126 -0.000003873 3 6 -0.000107162 -0.000132872 -0.000067620 4 6 0.000071184 0.000104682 -0.000025961 5 1 0.000004010 0.000032778 -0.000001834 6 1 -0.000056686 0.000059712 -0.000147973 7 6 0.000053205 -0.000134488 0.000071760 8 6 -0.000178079 0.000088648 0.000030900 9 1 0.000033556 -0.000110432 -0.000180880 10 6 0.000041167 0.000040805 0.000005179 11 6 0.000075049 0.000003045 -0.000000881 12 1 0.000059868 -0.000020082 0.000007785 13 1 -0.000022301 0.000041650 -0.000001954 14 1 0.000021307 -0.000033487 -0.000005986 15 8 0.000138202 -0.000069067 0.000160107 16 16 0.000072122 0.000133509 -0.000246153 17 8 -0.000092692 0.000013375 0.000229255 18 1 -0.000056613 0.000008447 0.000209225 19 1 -0.000003979 0.000074206 -0.000107528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246153 RMS 0.000093925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209722 RMS 0.000059806 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -7.25D-06 DEPred=-4.86D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 1.3911D+00 5.8611D-02 Trust test= 1.49D+00 RLast= 1.95D-02 DXMaxT set to 8.27D-01 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00999 0.01818 0.01832 0.01905 0.02019 Eigenvalues --- 0.02037 0.02123 0.02154 0.02205 0.02294 Eigenvalues --- 0.04390 0.05544 0.06053 0.06965 0.07474 Eigenvalues --- 0.09949 0.11806 0.12251 0.12694 0.12842 Eigenvalues --- 0.14307 0.15987 0.16000 0.16020 0.16123 Eigenvalues --- 0.19843 0.21495 0.21988 0.22405 0.23490 Eigenvalues --- 0.24749 0.27205 0.33014 0.33651 0.33690 Eigenvalues --- 0.33764 0.33990 0.37230 0.37431 0.37569 Eigenvalues --- 0.39584 0.39858 0.40262 0.41766 0.43954 Eigenvalues --- 0.45174 0.47990 0.48483 0.51130 0.62197 Eigenvalues --- 0.67610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-9.73403329D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58788 -0.56871 -0.11473 0.09556 Iteration 1 RMS(Cart)= 0.00259221 RMS(Int)= 0.00000645 Iteration 2 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84464 -0.00014 -0.00067 -0.00001 -0.00069 2.84396 R2 2.09858 0.00004 -0.00020 0.00014 -0.00006 2.09851 R3 2.69761 -0.00011 0.00014 0.00007 0.00021 2.69782 R4 2.10206 -0.00013 -0.00003 -0.00020 -0.00023 2.10183 R5 2.65454 0.00002 -0.00032 -0.00002 -0.00034 2.65420 R6 2.65722 0.00008 0.00055 -0.00003 0.00052 2.65773 R7 2.81797 -0.00009 0.00032 -0.00027 0.00005 2.81802 R8 2.66297 0.00003 0.00041 -0.00019 0.00022 2.66319 R9 2.09617 -0.00020 -0.00028 -0.00026 -0.00054 2.09563 R10 3.44472 -0.00008 -0.00087 0.00068 -0.00019 3.44453 R11 2.09760 -0.00017 -0.00021 -0.00026 -0.00047 2.09712 R12 2.05963 -0.00003 -0.00014 0.00001 -0.00013 2.05951 R13 2.63319 0.00007 -0.00007 -0.00006 -0.00012 2.63306 R14 2.63262 0.00009 0.00001 -0.00007 -0.00006 2.63256 R15 2.05784 -0.00005 -0.00016 -0.00004 -0.00020 2.05764 R16 2.64548 0.00012 0.00007 0.00035 0.00042 2.64591 R17 2.05748 0.00002 -0.00007 0.00008 0.00001 2.05749 R18 2.05644 0.00002 -0.00007 0.00008 0.00001 2.05644 R19 3.19044 0.00007 -0.00133 -0.00058 -0.00192 3.18853 R20 2.76773 0.00021 0.00065 -0.00009 0.00056 2.76829 A1 1.95633 0.00000 0.00072 -0.00049 0.00024 1.95656 A2 1.99044 -0.00003 -0.00032 0.00056 0.00023 1.99067 A3 1.92982 -0.00002 0.00031 -0.00018 0.00013 1.92996 A4 1.78536 -0.00001 -0.00101 -0.00002 -0.00102 1.78433 A5 1.90679 0.00007 0.00088 0.00028 0.00116 1.90795 A6 1.88853 0.00000 -0.00065 -0.00013 -0.00078 1.88775 A7 2.15615 -0.00001 0.00063 0.00012 0.00075 2.15690 A8 2.03970 -0.00002 -0.00052 -0.00020 -0.00072 2.03898 A9 2.08696 0.00003 -0.00013 0.00008 -0.00004 2.08692 A10 2.15095 0.00006 0.00002 0.00022 0.00024 2.15119 A11 2.07933 0.00001 0.00022 0.00002 0.00024 2.07957 A12 2.05269 -0.00007 -0.00024 -0.00024 -0.00047 2.05221 A13 1.93066 0.00005 -0.00050 0.00027 -0.00022 1.93044 A14 1.99686 -0.00002 -0.00018 -0.00030 -0.00049 1.99637 A15 1.91030 0.00005 -0.00112 0.00077 -0.00035 1.90995 A16 1.89148 -0.00001 0.00046 -0.00016 0.00031 1.89179 A17 1.85486 -0.00007 0.00017 -0.00010 0.00007 1.85493 A18 1.87357 -0.00001 0.00125 -0.00050 0.00075 1.87432 A19 2.08820 0.00003 0.00020 -0.00008 0.00012 2.08832 A20 2.10890 -0.00002 -0.00003 -0.00005 -0.00008 2.10882 A21 2.08608 -0.00001 -0.00017 0.00013 -0.00004 2.08604 A22 2.10928 -0.00001 -0.00020 0.00001 -0.00019 2.10909 A23 2.08716 0.00005 0.00039 -0.00010 0.00029 2.08745 A24 2.08674 -0.00004 -0.00019 0.00009 -0.00010 2.08664 A25 2.09269 0.00001 0.00008 -0.00001 0.00007 2.09276 A26 2.09604 -0.00005 0.00000 -0.00012 -0.00012 2.09592 A27 2.09446 0.00004 -0.00009 0.00013 0.00005 2.09450 A28 2.08920 -0.00002 0.00006 -0.00006 -0.00001 2.08919 A29 2.09775 -0.00003 0.00004 -0.00007 -0.00004 2.09771 A30 2.09624 0.00004 -0.00009 0.00014 0.00004 2.09628 A31 2.04189 0.00009 0.00225 0.00110 0.00335 2.04524 A32 1.70412 -0.00004 0.00039 0.00028 0.00067 1.70479 A33 1.87366 0.00005 -0.00013 -0.00016 -0.00029 1.87336 A34 1.90703 0.00006 0.00052 0.00103 0.00155 1.90859 D1 2.33370 -0.00010 -0.00300 -0.00268 -0.00568 2.32803 D2 -0.83714 -0.00009 -0.00354 -0.00265 -0.00620 -0.84334 D3 0.31545 -0.00006 -0.00200 -0.00269 -0.00468 0.31076 D4 -2.85540 -0.00006 -0.00254 -0.00266 -0.00521 -2.86060 D5 -1.81729 -0.00002 -0.00114 -0.00279 -0.00393 -1.82122 D6 1.29505 -0.00002 -0.00169 -0.00276 -0.00445 1.29060 D7 -0.92320 0.00005 0.00344 0.00317 0.00661 -0.91658 D8 -3.03928 0.00008 0.00338 0.00349 0.00687 -3.03241 D9 1.23206 0.00001 0.00312 0.00323 0.00635 1.23841 D10 -0.05042 -0.00001 -0.00127 0.00025 -0.00102 -0.05144 D11 3.11403 0.00001 -0.00099 -0.00008 -0.00107 3.11296 D12 3.12117 -0.00001 -0.00071 0.00023 -0.00047 3.12070 D13 0.00244 0.00000 -0.00042 -0.00010 -0.00052 0.00192 D14 0.02366 0.00000 0.00079 0.00001 0.00079 0.02445 D15 -3.11573 -0.00001 0.00067 -0.00010 0.00057 -3.11516 D16 3.13722 0.00000 0.00028 0.00003 0.00031 3.13753 D17 -0.00217 0.00000 0.00016 -0.00007 0.00008 -0.00208 D18 2.47523 0.00006 0.00189 0.00090 0.00279 2.47802 D19 0.33326 0.00005 0.00179 0.00112 0.00292 0.33618 D20 -1.76988 0.00004 0.00113 0.00140 0.00253 -1.76735 D21 -0.68889 0.00005 0.00161 0.00124 0.00285 -0.68605 D22 -2.83086 0.00004 0.00152 0.00145 0.00297 -2.82789 D23 1.34918 0.00003 0.00085 0.00173 0.00259 1.35177 D24 -0.00214 0.00000 0.00037 0.00015 0.00051 -0.00163 D25 -3.14060 0.00000 0.00054 0.00018 0.00072 -3.13988 D26 -3.12216 0.00001 0.00063 -0.00018 0.00046 -3.12170 D27 0.02257 0.00001 0.00080 -0.00014 0.00067 0.02323 D28 -0.73428 0.00003 0.00028 -0.00036 -0.00008 -0.73436 D29 1.23788 0.00009 0.00096 0.00082 0.00178 1.23966 D30 -2.89735 -0.00002 0.00070 -0.00038 0.00031 -2.89704 D31 -0.92519 0.00004 0.00138 0.00080 0.00218 -0.92301 D32 1.38913 0.00007 -0.00036 0.00007 -0.00030 1.38884 D33 -2.92189 0.00013 0.00032 0.00125 0.00157 -2.92032 D34 0.00153 0.00000 0.00017 0.00020 0.00037 0.00191 D35 3.14134 0.00000 0.00017 0.00012 0.00029 -3.14156 D36 -3.13786 0.00000 0.00005 0.00010 0.00015 -3.13771 D37 0.00195 0.00000 0.00005 0.00001 0.00007 0.00201 D38 0.00152 0.00000 -0.00004 -0.00001 -0.00006 0.00146 D39 -3.13839 0.00000 0.00009 -0.00009 0.00000 -3.13839 D40 3.13998 0.00000 -0.00021 -0.00005 -0.00027 3.13971 D41 0.00007 0.00000 -0.00008 -0.00013 -0.00021 -0.00015 D42 -0.00119 0.00000 -0.00023 -0.00016 -0.00039 -0.00158 D43 -3.14100 0.00000 -0.00023 -0.00007 -0.00030 -3.14131 D44 3.13872 0.00000 -0.00036 -0.00008 -0.00044 3.13828 D45 -0.00109 0.00000 -0.00036 0.00000 -0.00036 -0.00145 D46 1.07141 -0.00001 -0.00214 -0.00168 -0.00383 1.06758 D47 -0.87372 -0.00007 -0.00232 -0.00191 -0.00423 -0.87794 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.010872 0.001800 NO RMS Displacement 0.002593 0.001200 NO Predicted change in Energy=-2.415670D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951730 -1.306491 0.057431 2 6 0 -2.287158 0.042930 0.009452 3 6 0 -2.992845 1.257272 0.020179 4 6 0 -4.481896 1.337772 0.016334 5 1 0 -0.332034 -0.884004 -0.016001 6 1 0 -2.533696 -2.005218 -0.697689 7 6 0 -0.880978 0.057484 -0.011509 8 6 0 -2.273781 2.469258 0.007307 9 1 0 -4.829518 2.168522 0.663483 10 6 0 -0.880853 2.473094 -0.013816 11 6 0 -0.179493 1.261312 -0.024255 12 1 0 -2.813397 3.414948 0.017118 13 1 0 -0.337669 3.416671 -0.020571 14 1 0 0.908609 1.260478 -0.040484 15 8 0 -4.337612 -1.285162 -0.284612 16 16 0 -5.319604 -0.192320 0.545058 17 8 0 -5.096899 -0.336410 1.985760 18 1 0 -4.836289 1.572722 -1.008727 19 1 0 -2.851422 -1.755891 1.069879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504957 0.000000 3 C 2.564363 1.404541 0.000000 4 C 3.055360 2.548242 1.491231 0.000000 5 H 2.654561 2.163878 3.415595 4.707302 0.000000 6 H 1.110485 2.180766 3.371942 3.934577 2.563032 7 C 2.480563 1.406412 2.429090 3.821848 1.089844 8 C 3.836458 2.426365 1.409301 2.481152 3.874957 9 H 3.996136 3.377793 2.148856 1.108958 5.477862 10 C 4.310321 2.807834 2.437188 3.775894 3.401663 11 C 3.779627 2.434716 2.813705 4.303274 2.150748 12 H 4.723637 3.412842 2.165127 2.664310 4.963794 13 H 5.398857 3.896606 3.422663 4.636572 4.300681 14 H 4.636931 3.420211 3.901926 5.391358 2.477619 15 O 1.427627 2.460623 2.892277 2.644082 4.034568 16 S 2.661952 3.088356 2.791169 1.822768 5.066466 17 O 3.043232 3.456057 3.290953 2.657019 5.197196 18 H 3.602516 3.142454 2.134583 1.109750 5.225832 19 H 1.112238 2.163020 3.193904 3.652281 2.878653 6 7 8 9 10 6 H 0.000000 7 C 2.730761 0.000000 8 C 4.537126 2.785123 0.000000 9 H 4.954160 4.528031 2.655711 0.000000 10 C 4.822328 2.415611 1.393093 4.017891 0.000000 11 C 4.082402 1.393358 2.417885 4.787352 1.400153 12 H 5.474247 3.873968 1.088858 2.456849 2.150063 13 H 5.888795 3.402853 2.155667 4.711954 1.088776 14 H 4.790214 2.156538 3.404561 5.852026 2.161787 15 O 1.985756 3.718279 4.294215 3.615078 5.113414 16 S 3.548564 4.480354 4.080467 2.414080 5.207617 17 O 4.068885 4.681690 4.444777 2.845100 5.446710 18 H 4.266185 4.351422 2.898715 1.775193 4.176840 19 H 1.813122 2.887971 4.394839 4.413506 4.789765 11 12 13 14 15 11 C 0.000000 12 H 3.402544 0.000000 13 H 2.161158 2.476016 0.000000 14 H 1.088223 4.300975 2.490537 0.000000 15 O 4.882854 4.950283 6.178713 5.836327 0.000000 16 S 5.371955 4.424045 6.177737 6.422159 1.687296 17 O 5.547409 4.812756 6.384454 6.536194 2.575118 18 H 4.769896 2.922028 4.961269 5.834282 2.990071 19 H 4.176105 5.277057 5.853498 4.946638 2.065185 16 17 18 19 16 S 0.000000 17 O 1.464917 0.000000 18 H 2.400669 3.560850 0.000000 19 H 2.968521 2.809969 4.397723 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 0.511563 1.668114 -0.133922 2 6 0 -0.669468 0.736942 -0.079341 3 6 0 -0.565991 -0.657594 -0.210856 4 6 0 0.721062 -1.360053 -0.482543 5 1 0 -2.009131 2.402452 0.257923 6 1 0 0.324423 2.542161 -0.792859 7 6 0 -1.927885 1.320828 0.151870 8 6 0 -1.730526 -1.444904 -0.110209 9 1 0 0.771737 -2.313742 0.081105 10 6 0 -2.972565 -0.856950 0.118605 11 6 0 -3.073261 0.533421 0.249595 12 1 0 -1.658550 -2.526842 -0.209412 13 1 0 -3.863917 -1.477231 0.197195 14 1 0 -4.041797 0.996139 0.428652 15 8 0 1.679755 1.092729 -0.719052 16 16 0 2.209032 -0.381985 -0.092912 17 8 0 2.298511 -0.285854 1.366106 18 1 0 0.774167 -1.630783 -1.557452 19 1 0 0.774848 2.025786 0.885797 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1755519 0.7308952 0.6097494 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9442171588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000669 0.000016 -0.000162 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779912501182E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256592 -0.000026583 0.000063147 2 6 0.000191737 0.000022196 0.000031190 3 6 -0.000141668 -0.000028578 -0.000052864 4 6 0.000260254 0.000012045 -0.000017385 5 1 -0.000001199 0.000002269 0.000007395 6 1 0.000035840 0.000018174 -0.000115530 7 6 -0.000047731 -0.000016510 0.000044171 8 6 -0.000024117 -0.000009160 0.000031897 9 1 -0.000053815 -0.000015933 -0.000093788 10 6 0.000068881 -0.000060268 0.000004622 11 6 -0.000017043 0.000089178 0.000000920 12 1 0.000014670 0.000006307 -0.000004248 13 1 -0.000006408 0.000024728 -0.000005215 14 1 0.000012482 -0.000014996 -0.000000892 15 8 0.000182248 -0.000237851 0.000007081 16 16 -0.000022840 0.000165378 0.000169765 17 8 -0.000087871 0.000039040 -0.000087359 18 1 -0.000139588 0.000004424 0.000109343 19 1 0.000032761 0.000026138 -0.000092251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260254 RMS 0.000089530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203400 RMS 0.000044733 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -3.70D-06 DEPred=-2.42D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 1.3911D+00 6.0559D-02 Trust test= 1.53D+00 RLast= 2.02D-02 DXMaxT set to 8.27D-01 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00529 0.01819 0.01836 0.01934 0.02023 Eigenvalues --- 0.02035 0.02123 0.02154 0.02205 0.02292 Eigenvalues --- 0.04406 0.05539 0.05962 0.06974 0.07555 Eigenvalues --- 0.09542 0.11502 0.12261 0.12588 0.12771 Eigenvalues --- 0.14654 0.15936 0.16000 0.16020 0.16239 Eigenvalues --- 0.20589 0.21610 0.21988 0.22476 0.23320 Eigenvalues --- 0.24705 0.27883 0.32205 0.33653 0.33690 Eigenvalues --- 0.33841 0.34126 0.37212 0.37242 0.37567 Eigenvalues --- 0.38793 0.39723 0.40612 0.41797 0.45089 Eigenvalues --- 0.46990 0.48234 0.48594 0.52299 0.67520 Eigenvalues --- 0.69585 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.73986765D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.40659 -1.73267 0.06794 0.38537 -0.12724 Iteration 1 RMS(Cart)= 0.00345966 RMS(Int)= 0.00001036 Iteration 2 RMS(Cart)= 0.00001186 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84396 0.00008 -0.00036 0.00021 -0.00015 2.84381 R2 2.09851 0.00008 0.00017 0.00008 0.00025 2.09877 R3 2.69782 -0.00011 0.00003 -0.00021 -0.00018 2.69764 R4 2.10183 -0.00009 -0.00045 -0.00002 -0.00047 2.10135 R5 2.65420 0.00004 -0.00018 -0.00008 -0.00026 2.65394 R6 2.65773 -0.00003 0.00016 0.00007 0.00024 2.65797 R7 2.81802 -0.00004 -0.00028 0.00003 -0.00025 2.81777 R8 2.66319 0.00002 0.00004 0.00023 0.00027 2.66346 R9 2.09563 -0.00005 -0.00071 0.00028 -0.00043 2.09520 R10 3.44453 -0.00001 0.00051 -0.00036 0.00015 3.44468 R11 2.09712 -0.00006 -0.00065 0.00020 -0.00044 2.09668 R12 2.05951 0.00000 -0.00012 0.00004 -0.00008 2.05943 R13 2.63306 0.00004 -0.00020 0.00015 -0.00004 2.63302 R14 2.63256 0.00004 -0.00015 0.00017 0.00002 2.63258 R15 2.05764 0.00000 -0.00018 0.00008 -0.00010 2.05754 R16 2.64591 -0.00005 0.00010 -0.00015 -0.00005 2.64586 R17 2.05749 0.00002 0.00002 0.00002 0.00004 2.05752 R18 2.05644 0.00001 0.00000 0.00002 0.00001 2.05646 R19 3.18853 0.00020 -0.00100 -0.00003 -0.00103 3.18750 R20 2.76829 -0.00010 0.00036 -0.00037 -0.00001 2.76829 A1 1.95656 -0.00006 -0.00041 -0.00033 -0.00074 1.95583 A2 1.99067 0.00005 0.00063 0.00058 0.00119 1.99186 A3 1.92996 -0.00003 -0.00018 0.00011 -0.00007 1.92989 A4 1.78433 0.00000 -0.00073 -0.00003 -0.00076 1.78358 A5 1.90795 0.00003 0.00111 -0.00009 0.00103 1.90897 A6 1.88775 0.00000 -0.00039 -0.00028 -0.00067 1.88709 A7 2.15690 -0.00005 0.00043 0.00011 0.00053 2.15743 A8 2.03898 0.00004 -0.00047 -0.00005 -0.00052 2.03847 A9 2.08692 0.00001 0.00003 -0.00005 -0.00002 2.08690 A10 2.15119 0.00003 0.00044 -0.00020 0.00024 2.15142 A11 2.07957 -0.00004 0.00003 -0.00004 -0.00001 2.07956 A12 2.05221 0.00001 -0.00046 0.00025 -0.00021 2.05200 A13 1.93044 0.00005 0.00035 -0.00015 0.00020 1.93065 A14 1.99637 0.00001 -0.00055 0.00014 -0.00041 1.99596 A15 1.90995 0.00011 0.00095 0.00019 0.00115 1.91110 A16 1.89179 -0.00004 0.00001 0.00003 0.00004 1.89182 A17 1.85493 -0.00007 -0.00049 -0.00036 -0.00084 1.85409 A18 1.87432 -0.00007 -0.00031 0.00011 -0.00020 1.87413 A19 2.08832 -0.00001 0.00006 -0.00006 0.00001 2.08833 A20 2.10882 0.00001 -0.00005 0.00010 0.00005 2.10887 A21 2.08604 -0.00001 -0.00001 -0.00004 -0.00005 2.08599 A22 2.10909 0.00002 -0.00007 0.00007 -0.00001 2.10908 A23 2.08745 0.00001 0.00026 -0.00003 0.00023 2.08768 A24 2.08664 -0.00003 -0.00019 -0.00003 -0.00022 2.08642 A25 2.09276 0.00000 0.00008 -0.00006 0.00002 2.09278 A26 2.09592 -0.00002 -0.00026 0.00013 -0.00013 2.09579 A27 2.09450 0.00002 0.00018 -0.00006 0.00011 2.09462 A28 2.08919 0.00000 -0.00002 -0.00001 -0.00003 2.08917 A29 2.09771 -0.00001 -0.00015 0.00008 -0.00007 2.09764 A30 2.09628 0.00002 0.00017 -0.00008 0.00010 2.09638 A31 2.04524 -0.00003 0.00265 0.00061 0.00325 2.04849 A32 1.70479 -0.00001 0.00050 0.00018 0.00068 1.70547 A33 1.87336 0.00001 -0.00003 -0.00008 -0.00011 1.87325 A34 1.90859 0.00005 0.00177 0.00041 0.00218 1.91076 D1 2.32803 -0.00003 -0.00568 -0.00231 -0.00799 2.32004 D2 -0.84334 -0.00002 -0.00599 -0.00209 -0.00807 -0.85141 D3 0.31076 -0.00003 -0.00486 -0.00243 -0.00730 0.30346 D4 -2.86060 -0.00002 -0.00517 -0.00221 -0.00739 -2.86799 D5 -1.82122 -0.00005 -0.00466 -0.00257 -0.00723 -1.82845 D6 1.29060 -0.00004 -0.00497 -0.00235 -0.00732 1.28328 D7 -0.91658 0.00004 0.00621 0.00259 0.00881 -0.90778 D8 -3.03241 0.00008 0.00687 0.00270 0.00957 -3.02283 D9 1.23841 0.00004 0.00611 0.00292 0.00903 1.24745 D10 -0.05144 0.00003 -0.00014 0.00082 0.00068 -0.05077 D11 3.11296 0.00002 -0.00064 0.00040 -0.00024 3.11272 D12 3.12070 0.00002 0.00018 0.00059 0.00078 3.12147 D13 0.00192 0.00001 -0.00031 0.00018 -0.00014 0.00178 D14 0.02445 -0.00001 0.00043 -0.00047 -0.00004 0.02441 D15 -3.11516 -0.00002 0.00018 -0.00028 -0.00010 -3.11526 D16 3.13753 0.00000 0.00014 -0.00025 -0.00011 3.13741 D17 -0.00208 -0.00001 -0.00011 -0.00007 -0.00018 -0.00226 D18 2.47802 0.00002 0.00234 0.00068 0.00302 2.48105 D19 0.33618 0.00003 0.00246 0.00066 0.00312 0.33930 D20 -1.76735 0.00003 0.00253 0.00028 0.00281 -1.76454 D21 -0.68605 0.00003 0.00284 0.00109 0.00393 -0.68212 D22 -2.82789 0.00004 0.00296 0.00107 0.00402 -2.82387 D23 1.35177 0.00004 0.00302 0.00069 0.00371 1.35548 D24 -0.00163 -0.00001 0.00045 -0.00008 0.00036 -0.00127 D25 -3.13988 0.00000 0.00058 -0.00016 0.00042 -3.13946 D26 -3.12170 -0.00001 -0.00003 -0.00047 -0.00050 -3.12221 D27 0.02323 -0.00001 0.00010 -0.00055 -0.00045 0.02279 D28 -0.73436 -0.00002 -0.00036 -0.00046 -0.00081 -0.73518 D29 1.23966 0.00003 0.00175 0.00004 0.00179 1.24145 D30 -2.89704 -0.00006 -0.00043 -0.00039 -0.00082 -2.89786 D31 -0.92301 -0.00001 0.00168 0.00011 0.00178 -0.92123 D32 1.38884 0.00007 0.00028 -0.00004 0.00024 1.38908 D33 -2.92032 0.00013 0.00239 0.00045 0.00284 -2.91748 D34 0.00191 0.00000 0.00041 -0.00013 0.00027 0.00218 D35 -3.14156 0.00000 0.00033 -0.00005 0.00027 -3.14128 D36 -3.13771 0.00000 0.00015 0.00005 0.00021 -3.13750 D37 0.00201 0.00000 0.00007 0.00014 0.00021 0.00222 D38 0.00146 0.00000 -0.00015 -0.00012 -0.00027 0.00119 D39 -3.13839 0.00000 -0.00013 -0.00004 -0.00016 -3.13856 D40 3.13971 0.00000 -0.00028 -0.00005 -0.00033 3.13938 D41 -0.00015 0.00000 -0.00026 0.00004 -0.00022 -0.00036 D42 -0.00158 0.00001 -0.00027 0.00023 -0.00005 -0.00163 D43 -3.14131 0.00000 -0.00019 0.00014 -0.00005 -3.14135 D44 3.13828 0.00000 -0.00030 0.00014 -0.00016 3.13812 D45 -0.00145 0.00000 -0.00022 0.00006 -0.00016 -0.00161 D46 1.06758 -0.00002 -0.00340 -0.00122 -0.00462 1.06296 D47 -0.87794 -0.00004 -0.00409 -0.00133 -0.00542 -0.88336 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.013916 0.001800 NO RMS Displacement 0.003461 0.001200 NO Predicted change in Energy=-1.313108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.950886 -1.307214 0.055676 2 6 0 -2.287218 0.042597 0.008655 3 6 0 -2.993016 1.256717 0.019064 4 6 0 -4.481928 1.337344 0.014770 5 1 0 -0.331809 -0.883976 -0.015078 6 1 0 -2.536756 -2.002385 -0.705053 7 6 0 -0.880895 0.057384 -0.010939 8 6 0 -2.274023 2.468924 0.007426 9 1 0 -4.829698 2.169913 0.659106 10 6 0 -0.881072 2.472937 -0.012612 11 6 0 -0.179549 1.261276 -0.022853 12 1 0 -2.813526 3.414615 0.017397 13 1 0 -0.338110 3.416670 -0.018568 14 1 0 0.908571 1.260493 -0.038282 15 8 0 -4.338684 -1.287006 -0.278170 16 16 0 -5.319226 -0.191360 0.548406 17 8 0 -5.098476 -0.329346 1.990003 18 1 0 -4.837279 1.569294 -1.010389 19 1 0 -2.844688 -1.759911 1.065777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504877 0.000000 3 C 2.564539 1.404402 0.000000 4 C 3.056051 2.548167 1.491100 0.000000 5 H 2.653997 2.163961 3.415516 4.707296 0.000000 6 H 1.110619 2.180275 3.369609 3.931364 2.566845 7 C 2.480207 1.406537 2.429064 3.821831 1.089803 8 C 3.836624 2.426363 1.409443 2.481002 3.874873 9 H 3.998059 3.378278 2.148717 1.108732 5.478300 10 C 4.310259 2.807891 2.437314 3.775776 3.401552 11 C 3.779367 2.434839 2.813783 4.303216 2.150662 12 H 4.723982 3.412856 2.165350 2.664325 4.963654 13 H 5.398813 3.896682 3.422767 4.636371 4.300651 14 H 4.636524 3.420313 3.902010 5.391308 2.477463 15 O 1.427531 2.461427 2.893043 2.644531 4.035678 16 S 2.664010 3.088550 2.790768 1.822847 5.066711 17 O 3.051227 3.459371 3.291377 2.656978 5.200872 18 H 3.601288 3.141984 2.135131 1.109516 5.225747 19 H 1.111988 2.162710 3.196507 3.657616 2.872294 6 7 8 9 10 6 H 0.000000 7 C 2.732456 0.000000 8 C 4.535334 2.785079 0.000000 9 H 4.952432 4.528221 2.654349 0.000000 10 C 4.821749 2.415553 1.393101 4.016799 0.000000 11 C 4.083295 1.393335 2.417882 4.786918 1.400129 12 H 5.471967 3.873870 1.088804 2.454796 2.149893 13 H 5.888247 3.402862 2.155611 4.710415 1.088795 14 H 4.791788 2.156480 3.404600 5.851592 2.161829 15 O 1.985180 3.719556 4.295509 3.615228 5.114956 16 S 3.548677 4.480349 4.079587 2.414022 5.206768 17 O 4.077351 4.684156 4.442798 2.844261 5.445158 18 H 4.259405 4.351752 2.900958 1.774265 4.178959 19 H 1.813685 2.884157 4.396454 4.421443 4.789124 11 12 13 14 15 11 C 0.000000 12 H 3.402400 0.000000 13 H 2.161223 2.475678 0.000000 14 H 1.088230 4.300855 2.490723 0.000000 15 O 4.884397 4.951637 6.180336 5.837892 0.000000 16 S 5.371478 4.423071 6.176638 6.421646 1.686752 17 O 5.547748 4.809305 6.381855 6.536523 2.576626 18 H 4.771221 2.925256 4.963771 5.835678 2.990517 19 H 4.173207 5.279753 5.852839 4.942544 2.064427 16 17 18 19 16 S 0.000000 17 O 1.464914 0.000000 18 H 2.400421 3.560255 0.000000 19 H 2.975124 2.824936 4.400510 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 0.509583 1.670277 -0.135600 2 6 0 -0.670045 0.737490 -0.080452 3 6 0 -0.565602 -0.656688 -0.213510 4 6 0 0.721517 -1.358118 -0.486822 5 1 0 -2.010742 2.401506 0.260586 6 1 0 0.322623 2.540399 -0.799984 7 6 0 -1.928735 1.320110 0.153220 8 6 0 -1.729426 -1.445162 -0.111760 9 1 0 0.771976 -2.313695 0.073189 10 6 0 -2.971655 -0.858435 0.119212 11 6 0 -3.073338 0.531704 0.251633 12 1 0 -1.656887 -2.526938 -0.211723 13 1 0 -3.862319 -1.479654 0.198457 14 1 0 -4.041993 0.993547 0.432333 15 8 0 1.681328 1.095589 -0.714041 16 16 0 2.208860 -0.380948 -0.092206 17 8 0 2.298224 -0.292389 1.367295 18 1 0 0.776406 -1.625608 -1.562211 19 1 0 0.768956 2.032938 0.883086 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1736561 0.7308985 0.6096792 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9179313574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000773 0.000056 -0.000143 Ang= -0.09 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) = -0.779945448833E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000324269 0.000026471 -0.000017906 2 6 0.000265177 0.000022150 0.000046114 3 6 -0.000103749 0.000148597 -0.000026983 4 6 0.000243338 -0.000109625 -0.000002870 5 1 0.000001876 -0.000018292 0.000008651 6 1 0.000069669 -0.000012001 -0.000047009 7 6 -0.000085423 0.000018840 0.000025661 8 6 0.000033425 -0.000089632 0.000015928 9 1 -0.000082340 0.000064502 0.000008405 10 6 0.000002086 -0.000011485 0.000007045 11 6 -0.000009595 0.000025408 -0.000007063 12 1 -0.000022530 0.000010511 -0.000010187 13 1 0.000001228 0.000012707 -0.000005581 14 1 0.000011955 -0.000006244 0.000004836 15 8 0.000131512 -0.000211496 -0.000048309 16 16 -0.000064053 0.000141360 0.000309607 17 8 -0.000028331 0.000024046 -0.000213359 18 1 -0.000093517 0.000003138 -0.000017198 19 1 0.000053541 -0.000038953 -0.000029784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324269 RMS 0.000099815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216497 RMS 0.000043431 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 DE= -3.29D-06 DEPred=-1.31D-06 R= 2.51D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 1.3911D+00 8.2689D-02 Trust test= 2.51D+00 RLast= 2.76D-02 DXMaxT set to 8.27D-01 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00289 0.01820 0.01844 0.01941 0.02021 Eigenvalues --- 0.02035 0.02123 0.02155 0.02205 0.02291 Eigenvalues --- 0.04505 0.05545 0.05841 0.06954 0.08166 Eigenvalues --- 0.08711 0.10804 0.12281 0.12328 0.12709 Eigenvalues --- 0.14227 0.16000 0.16012 0.16044 0.16346 Eigenvalues --- 0.20700 0.21623 0.21993 0.22351 0.23426 Eigenvalues --- 0.24647 0.27517 0.31235 0.33653 0.33691 Eigenvalues --- 0.33860 0.33983 0.37185 0.37291 0.37569 Eigenvalues --- 0.39115 0.39915 0.40741 0.42325 0.45704 Eigenvalues --- 0.47921 0.48371 0.48887 0.54163 0.66234 Eigenvalues --- 0.69683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.20279056D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.38875 -2.00133 0.36562 0.40236 -0.15540 Iteration 1 RMS(Cart)= 0.00366975 RMS(Int)= 0.00001055 Iteration 2 RMS(Cart)= 0.00001214 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84381 0.00013 0.00035 -0.00004 0.00030 2.84411 R2 2.09877 0.00007 0.00037 0.00004 0.00041 2.09918 R3 2.69764 -0.00008 -0.00029 -0.00018 -0.00047 2.69717 R4 2.10135 -0.00001 -0.00039 0.00011 -0.00029 2.10107 R5 2.65394 0.00007 -0.00011 0.00020 0.00009 2.65402 R6 2.65797 -0.00008 -0.00005 -0.00005 -0.00010 2.65787 R7 2.81777 -0.00003 -0.00038 -0.00008 -0.00046 2.81731 R8 2.66346 -0.00006 0.00010 -0.00016 -0.00006 2.66340 R9 2.09520 0.00008 -0.00005 0.00021 0.00016 2.09536 R10 3.44468 0.00001 0.00054 -0.00041 0.00013 3.44481 R11 2.09668 0.00005 -0.00015 0.00012 -0.00003 2.09665 R12 2.05943 0.00002 0.00005 0.00000 0.00005 2.05947 R13 2.63302 0.00001 0.00006 -0.00004 0.00002 2.63304 R14 2.63258 0.00000 0.00007 -0.00007 0.00000 2.63258 R15 2.05754 0.00002 0.00005 -0.00001 0.00004 2.05758 R16 2.64586 -0.00001 -0.00006 0.00004 -0.00002 2.64584 R17 2.05752 0.00001 0.00009 -0.00005 0.00005 2.05757 R18 2.05646 0.00001 0.00007 -0.00003 0.00004 2.05650 R19 3.18750 0.00017 -0.00041 0.00021 -0.00020 3.18730 R20 2.76829 -0.00022 -0.00060 0.00001 -0.00060 2.76769 A1 1.95583 -0.00006 -0.00124 -0.00010 -0.00134 1.95449 A2 1.99186 0.00007 0.00159 0.00018 0.00175 1.99361 A3 1.92989 -0.00002 -0.00017 0.00007 -0.00010 1.92979 A4 1.78358 0.00002 -0.00007 0.00003 -0.00004 1.78354 A5 1.90897 -0.00001 0.00032 -0.00024 0.00008 1.90906 A6 1.88709 0.00000 -0.00042 0.00004 -0.00037 1.88671 A7 2.15743 -0.00004 0.00021 0.00012 0.00032 2.15775 A8 2.03847 0.00003 -0.00023 -0.00011 -0.00033 2.03813 A9 2.08690 0.00001 0.00003 0.00000 0.00003 2.08694 A10 2.15142 -0.00001 0.00009 -0.00017 -0.00009 2.15133 A11 2.07956 -0.00003 -0.00013 0.00002 -0.00010 2.07946 A12 2.05200 0.00004 0.00006 0.00015 0.00022 2.05222 A13 1.93065 0.00001 0.00036 -0.00014 0.00022 1.93087 A14 1.99596 0.00003 -0.00023 0.00004 -0.00020 1.99577 A15 1.91110 0.00007 0.00171 -0.00013 0.00158 1.91268 A16 1.89182 -0.00004 -0.00024 0.00000 -0.00023 1.89159 A17 1.85409 -0.00003 -0.00089 -0.00015 -0.00104 1.85305 A18 1.87413 -0.00005 -0.00081 0.00038 -0.00043 1.87369 A19 2.08833 -0.00001 -0.00017 0.00013 -0.00003 2.08829 A20 2.10887 0.00000 0.00010 -0.00007 0.00003 2.10891 A21 2.08599 0.00001 0.00007 -0.00007 0.00000 2.08598 A22 2.10908 0.00002 0.00014 -0.00004 0.00010 2.10918 A23 2.08768 -0.00003 -0.00010 0.00003 -0.00007 2.08761 A24 2.08642 0.00000 -0.00004 0.00001 -0.00003 2.08639 A25 2.09278 -0.00001 -0.00007 0.00004 -0.00003 2.09275 A26 2.09579 0.00000 -0.00003 -0.00006 -0.00010 2.09569 A27 2.09462 0.00001 0.00011 0.00002 0.00013 2.09475 A28 2.08917 -0.00001 -0.00007 0.00003 -0.00003 2.08913 A29 2.09764 0.00000 -0.00002 -0.00007 -0.00009 2.09755 A30 2.09638 0.00001 0.00009 0.00004 0.00013 2.09651 A31 2.04849 -0.00007 0.00206 0.00023 0.00228 2.05077 A32 1.70547 0.00001 0.00054 -0.00004 0.00049 1.70596 A33 1.87325 -0.00001 -0.00017 0.00009 -0.00008 1.87317 A34 1.91076 0.00002 0.00196 -0.00007 0.00189 1.91266 D1 2.32004 0.00001 -0.00676 -0.00153 -0.00829 2.31175 D2 -0.85141 0.00003 -0.00641 -0.00120 -0.00761 -0.85902 D3 0.30346 -0.00001 -0.00687 -0.00161 -0.00848 0.29498 D4 -2.86799 0.00000 -0.00651 -0.00128 -0.00780 -2.87579 D5 -1.82845 -0.00005 -0.00734 -0.00185 -0.00919 -1.83764 D6 1.28328 -0.00004 -0.00698 -0.00152 -0.00850 1.27478 D7 -0.90778 0.00003 0.00756 0.00127 0.00883 -0.89895 D8 -3.02283 0.00005 0.00829 0.00127 0.00956 -3.01327 D9 1.24745 0.00005 0.00812 0.00151 0.00963 1.25708 D10 -0.05077 0.00004 0.00170 0.00084 0.00254 -0.04823 D11 3.11272 0.00003 0.00054 0.00072 0.00125 3.11398 D12 3.12147 0.00003 0.00134 0.00050 0.00184 3.12331 D13 0.00178 0.00001 0.00018 0.00038 0.00055 0.00233 D14 0.02441 -0.00002 -0.00071 -0.00046 -0.00117 0.02325 D15 -3.11526 -0.00002 -0.00061 -0.00060 -0.00121 -3.11647 D16 3.13741 -0.00001 -0.00037 -0.00014 -0.00050 3.13691 D17 -0.00226 -0.00001 -0.00026 -0.00028 -0.00054 -0.00280 D18 2.48105 0.00000 0.00204 0.00028 0.00231 2.48336 D19 0.33930 0.00002 0.00224 0.00036 0.00259 0.34189 D20 -1.76454 0.00001 0.00219 -0.00007 0.00212 -1.76242 D21 -0.68212 0.00001 0.00318 0.00040 0.00357 -0.67855 D22 -2.82387 0.00003 0.00338 0.00048 0.00385 -2.82001 D23 1.35548 0.00002 0.00333 0.00005 0.00338 1.35886 D24 -0.00127 -0.00001 0.00008 -0.00023 -0.00015 -0.00142 D25 -3.13946 -0.00001 0.00000 -0.00024 -0.00024 -3.13969 D26 -3.12221 -0.00002 -0.00101 -0.00034 -0.00136 -3.12356 D27 0.02279 -0.00002 -0.00109 -0.00035 -0.00144 0.02135 D28 -0.73518 -0.00005 -0.00115 -0.00057 -0.00173 -0.73691 D29 1.24145 -0.00003 0.00114 -0.00064 0.00050 1.24194 D30 -2.89786 -0.00005 -0.00128 -0.00042 -0.00170 -2.89956 D31 -0.92123 -0.00004 0.00101 -0.00048 0.00052 -0.92071 D32 1.38908 0.00003 0.00029 -0.00044 -0.00015 1.38892 D33 -2.91748 0.00004 0.00258 -0.00050 0.00207 -2.91541 D34 0.00218 0.00000 0.00009 0.00003 0.00011 0.00229 D35 -3.14128 0.00000 0.00011 -0.00002 0.00009 -3.14119 D36 -3.13750 0.00000 0.00019 -0.00012 0.00008 -3.13742 D37 0.00222 0.00000 0.00022 -0.00016 0.00005 0.00228 D38 0.00119 0.00000 -0.00025 -0.00003 -0.00028 0.00091 D39 -3.13856 0.00000 -0.00020 0.00001 -0.00020 -3.13875 D40 3.13938 0.00000 -0.00018 -0.00002 -0.00019 3.13919 D41 -0.00036 0.00000 -0.00013 0.00001 -0.00011 -0.00048 D42 -0.00163 0.00001 0.00017 0.00013 0.00030 -0.00133 D43 -3.14135 0.00000 0.00014 0.00017 0.00032 -3.14104 D44 3.13812 0.00000 0.00012 0.00010 0.00022 3.13834 D45 -0.00161 0.00000 0.00009 0.00014 0.00024 -0.00137 D46 1.06296 -0.00001 -0.00373 -0.00019 -0.00392 1.05904 D47 -0.88336 0.00000 -0.00433 -0.00025 -0.00458 -0.88794 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.015660 0.001800 NO RMS Displacement 0.003670 0.001200 NO Predicted change in Energy=-8.198524D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.950673 -1.307769 0.053126 2 6 0 -2.287336 0.042454 0.008180 3 6 0 -2.993239 1.256573 0.017771 4 6 0 -4.481919 1.336943 0.013619 5 1 0 -0.331939 -0.884111 -0.012393 6 1 0 -2.539568 -1.998768 -0.713339 7 6 0 -0.881038 0.057274 -0.009370 8 6 0 -2.274198 2.468718 0.006697 9 1 0 -4.829912 2.171435 0.655487 10 6 0 -0.881224 2.472804 -0.011809 11 6 0 -0.179662 1.261166 -0.020713 12 1 0 -2.813748 3.414414 0.015817 13 1 0 -0.338390 3.416639 -0.017529 14 1 0 0.908500 1.260269 -0.034644 15 8 0 -4.340178 -1.288781 -0.272515 16 16 0 -5.318549 -0.190310 0.552665 17 8 0 -5.097827 -0.322912 1.994451 18 1 0 -4.839217 1.565859 -1.011526 19 1 0 -2.838149 -1.764931 1.060361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505038 0.000000 3 C 2.564939 1.404448 0.000000 4 C 3.056269 2.547926 1.490854 0.000000 5 H 2.653590 2.163914 3.415546 4.707025 0.000000 6 H 1.110836 2.179633 3.367133 3.927870 2.570488 7 C 2.480047 1.406486 2.429084 3.821574 1.089827 8 C 3.836877 2.426300 1.409410 2.480926 3.874815 9 H 3.999905 3.378795 2.148726 1.108815 5.478520 10 C 4.310402 2.807873 2.437355 3.775690 3.401557 11 C 3.779336 2.434827 2.813844 4.303061 2.150691 12 H 4.724315 3.412811 2.165294 2.664337 4.963616 13 H 5.398986 3.896688 3.422770 4.636264 4.300758 14 H 4.636349 3.420274 3.902093 5.391181 2.477407 15 O 1.427280 2.462750 2.894363 2.645069 4.037004 16 S 2.665538 3.088510 2.790457 1.822915 5.066253 17 O 3.057606 3.460870 3.291098 2.656718 5.201542 18 H 3.599698 3.142079 2.136058 1.109499 5.226488 19 H 1.111836 2.162665 3.200083 3.663232 2.864914 6 7 8 9 10 6 H 0.000000 7 C 2.733789 0.000000 8 C 4.532913 2.784998 0.000000 9 H 4.950753 4.528280 2.653484 0.000000 10 C 4.820498 2.415531 1.393103 4.015998 0.000000 11 C 4.083633 1.393346 2.417853 4.786508 1.400120 12 H 5.468947 3.873808 1.088824 2.453384 2.149893 13 H 5.886932 3.402921 2.155573 4.709273 1.088819 14 H 4.792819 2.156451 3.404648 5.851143 2.161915 15 O 1.985096 3.721123 4.297095 3.615815 5.116820 16 S 3.549088 4.479808 4.078796 2.413955 5.205829 17 O 4.084765 4.684137 4.440409 2.843654 5.442503 18 H 4.252514 4.352853 2.903662 1.773624 4.181828 19 H 1.813793 2.880110 4.399094 4.430127 4.789311 11 12 13 14 15 11 C 0.000000 12 H 3.402384 0.000000 13 H 2.161312 2.475583 0.000000 14 H 1.088252 4.300932 2.490976 0.000000 15 O 4.886259 4.953097 6.182257 5.839765 0.000000 16 S 5.370633 4.422247 6.175531 6.420689 1.686645 17 O 5.546037 4.806206 6.378444 6.534497 2.577997 18 H 4.773468 2.928330 4.966977 5.838145 2.990677 19 H 4.170556 5.283681 5.853146 4.938446 2.063824 16 17 18 19 16 S 0.000000 17 O 1.464598 0.000000 18 H 2.400122 3.559527 0.000000 19 H 2.981538 2.838677 4.403539 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 0.508392 1.671939 -0.138683 2 6 0 -0.670348 0.737890 -0.081562 3 6 0 -0.565379 -0.656128 -0.216356 4 6 0 0.721848 -1.356495 -0.490541 5 1 0 -2.011120 2.400797 0.264261 6 1 0 0.320705 2.537864 -0.808685 7 6 0 -1.928855 1.319577 0.155087 8 6 0 -1.728728 -1.445161 -0.113962 9 1 0 0.771988 -2.314001 0.066359 10 6 0 -2.970918 -0.859328 0.119487 11 6 0 -3.072993 0.530558 0.254137 12 1 0 -1.655848 -2.526790 -0.215474 13 1 0 -3.861158 -1.481163 0.198990 14 1 0 -4.041520 0.991840 0.437076 15 8 0 1.683446 1.097774 -0.710272 16 16 0 2.208575 -0.380417 -0.090625 17 8 0 2.296343 -0.297605 1.368993 18 1 0 0.779373 -1.621383 -1.566419 19 1 0 0.763954 2.041043 0.878485 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1715931 0.7309917 0.6097338 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8976516248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000584 0.000107 -0.000059 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779966248328E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131127 0.000069952 -0.000053971 2 6 0.000070506 -0.000004807 0.000027196 3 6 -0.000020916 0.000093644 0.000004426 4 6 0.000051005 -0.000082940 -0.000014864 5 1 0.000003398 -0.000008272 0.000005642 6 1 0.000023776 -0.000015005 0.000004397 7 6 -0.000048460 0.000006125 0.000010558 8 6 0.000026792 -0.000052076 -0.000000007 9 1 -0.000049729 0.000046300 0.000024072 10 6 0.000011383 -0.000004684 0.000003006 11 6 -0.000001494 0.000021192 -0.000004661 12 1 -0.000017669 0.000008691 -0.000005875 13 1 0.000005094 -0.000004350 -0.000003191 14 1 -0.000000321 0.000004537 0.000005405 15 8 0.000053887 -0.000074549 -0.000047856 16 16 -0.000074704 0.000092400 0.000142267 17 8 0.000046824 -0.000027572 -0.000060533 18 1 0.000019374 -0.000015959 -0.000051116 19 1 0.000032380 -0.000052628 0.000015105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142267 RMS 0.000046242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067338 RMS 0.000020673 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 DE= -2.08D-06 DEPred=-8.20D-07 R= 2.54D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 1.3911D+00 8.5915D-02 Trust test= 2.54D+00 RLast= 2.86D-02 DXMaxT set to 8.27D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00217 0.01790 0.01823 0.01888 0.02017 Eigenvalues --- 0.02037 0.02123 0.02155 0.02205 0.02293 Eigenvalues --- 0.04584 0.05537 0.05716 0.06965 0.07625 Eigenvalues --- 0.09756 0.10375 0.12209 0.12343 0.12699 Eigenvalues --- 0.13866 0.16000 0.16015 0.16090 0.16219 Eigenvalues --- 0.20136 0.21492 0.21989 0.22327 0.23554 Eigenvalues --- 0.24722 0.26316 0.31227 0.33654 0.33690 Eigenvalues --- 0.33863 0.33892 0.37193 0.37377 0.37569 Eigenvalues --- 0.39366 0.40000 0.40563 0.42367 0.45375 Eigenvalues --- 0.46761 0.48250 0.48533 0.51712 0.61845 Eigenvalues --- 0.68769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.24421498D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.67800 -1.01386 0.28580 0.13386 -0.08379 Iteration 1 RMS(Cart)= 0.00193455 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84411 0.00003 0.00021 -0.00008 0.00013 2.84424 R2 2.09918 0.00002 0.00016 0.00002 0.00018 2.09936 R3 2.69717 -0.00004 -0.00022 -0.00008 -0.00031 2.69686 R4 2.10107 0.00004 -0.00001 0.00004 0.00003 2.10110 R5 2.65402 0.00002 0.00011 -0.00004 0.00007 2.65409 R6 2.65787 -0.00003 -0.00011 0.00001 -0.00010 2.65777 R7 2.81731 -0.00001 -0.00018 -0.00003 -0.00020 2.81710 R8 2.66340 -0.00002 -0.00009 0.00002 -0.00007 2.66333 R9 2.09536 0.00006 0.00027 -0.00001 0.00025 2.09561 R10 3.44481 0.00001 -0.00001 -0.00004 -0.00005 3.44476 R11 2.09665 0.00004 0.00014 -0.00005 0.00009 2.09674 R12 2.05947 0.00001 0.00005 -0.00001 0.00004 2.05951 R13 2.63304 0.00001 -0.00001 0.00007 0.00006 2.63310 R14 2.63258 0.00000 -0.00003 0.00007 0.00004 2.63262 R15 2.05758 0.00002 0.00006 0.00001 0.00006 2.05764 R16 2.64584 -0.00002 -0.00002 -0.00004 -0.00007 2.64578 R17 2.05757 0.00000 0.00000 0.00001 0.00001 2.05758 R18 2.05650 0.00000 0.00001 0.00000 0.00001 2.05651 R19 3.18730 0.00007 0.00000 0.00011 0.00011 3.18741 R20 2.76769 -0.00005 -0.00037 0.00012 -0.00025 2.76744 A1 1.95449 -0.00001 -0.00057 0.00000 -0.00057 1.95392 A2 1.99361 0.00003 0.00075 0.00011 0.00086 1.99447 A3 1.92979 0.00000 0.00000 0.00005 0.00005 1.92984 A4 1.78354 0.00001 0.00018 -0.00005 0.00013 1.78367 A5 1.90906 -0.00003 -0.00028 -0.00010 -0.00038 1.90867 A6 1.88671 0.00000 -0.00010 -0.00001 -0.00011 1.88660 A7 2.15775 0.00000 0.00010 0.00006 0.00016 2.15791 A8 2.03813 0.00000 -0.00010 -0.00004 -0.00014 2.03800 A9 2.08694 0.00000 0.00001 -0.00002 -0.00001 2.08693 A10 2.15133 -0.00003 -0.00017 -0.00007 -0.00023 2.15110 A11 2.07946 -0.00001 -0.00005 0.00000 -0.00006 2.07940 A12 2.05222 0.00004 0.00023 0.00007 0.00030 2.05252 A13 1.93087 0.00000 0.00002 0.00001 0.00003 1.93090 A14 1.99577 0.00001 -0.00001 -0.00010 -0.00012 1.99565 A15 1.91268 0.00000 0.00052 0.00000 0.00051 1.91319 A16 1.89159 -0.00002 -0.00015 -0.00007 -0.00021 1.89137 A17 1.85305 0.00001 -0.00031 0.00002 -0.00028 1.85276 A18 1.87369 0.00000 -0.00009 0.00014 0.00005 1.87374 A19 2.08829 0.00000 -0.00002 0.00001 -0.00001 2.08829 A20 2.10891 0.00001 0.00001 0.00003 0.00004 2.10895 A21 2.08598 0.00000 0.00001 -0.00005 -0.00004 2.08595 A22 2.10918 0.00001 0.00006 0.00003 0.00008 2.10926 A23 2.08761 -0.00002 -0.00012 0.00001 -0.00011 2.08750 A24 2.08639 0.00000 0.00006 -0.00004 0.00002 2.08641 A25 2.09275 -0.00001 -0.00002 -0.00003 -0.00005 2.09270 A26 2.09569 0.00001 0.00001 0.00002 0.00003 2.09572 A27 2.09475 0.00000 0.00001 0.00000 0.00001 2.09476 A28 2.08913 0.00000 0.00000 -0.00002 -0.00002 2.08912 A29 2.09755 0.00001 -0.00001 0.00002 0.00000 2.09755 A30 2.09651 0.00000 0.00001 0.00000 0.00001 2.09652 A31 2.05077 -0.00004 0.00061 0.00003 0.00064 2.05141 A32 1.70596 0.00000 0.00015 -0.00016 -0.00001 1.70594 A33 1.87317 0.00000 -0.00008 0.00009 0.00001 1.87318 A34 1.91266 -0.00002 0.00058 -0.00008 0.00050 1.91315 D1 2.31175 0.00001 -0.00305 -0.00106 -0.00411 2.30764 D2 -0.85902 0.00002 -0.00259 -0.00090 -0.00349 -0.86251 D3 0.29498 -0.00001 -0.00339 -0.00106 -0.00445 0.29053 D4 -2.87579 0.00000 -0.00293 -0.00090 -0.00383 -2.87962 D5 -1.83764 -0.00003 -0.00380 -0.00116 -0.00496 -1.84260 D6 1.27478 -0.00002 -0.00334 -0.00100 -0.00435 1.27043 D7 -0.89895 0.00000 0.00324 0.00061 0.00385 -0.89509 D8 -3.01327 0.00000 0.00342 0.00059 0.00401 -3.00926 D9 1.25708 0.00003 0.00369 0.00074 0.00443 1.26150 D10 -0.04823 0.00002 0.00135 0.00057 0.00191 -0.04632 D11 3.11398 0.00002 0.00086 0.00044 0.00129 3.11527 D12 3.12331 0.00002 0.00088 0.00041 0.00128 3.12459 D13 0.00233 0.00001 0.00039 0.00028 0.00066 0.00299 D14 0.02325 -0.00001 -0.00072 -0.00034 -0.00105 0.02219 D15 -3.11647 -0.00001 -0.00072 -0.00029 -0.00102 -3.11748 D16 3.13691 0.00000 -0.00028 -0.00019 -0.00046 3.13645 D17 -0.00280 -0.00001 -0.00028 -0.00014 -0.00042 -0.00323 D18 2.48336 -0.00001 0.00065 0.00022 0.00087 2.48423 D19 0.34189 0.00001 0.00084 0.00037 0.00122 0.34311 D20 -1.76242 0.00000 0.00059 0.00026 0.00085 -1.76157 D21 -0.67855 0.00000 0.00113 0.00035 0.00148 -0.67707 D22 -2.82001 0.00002 0.00132 0.00050 0.00182 -2.81819 D23 1.35886 0.00000 0.00107 0.00038 0.00146 1.36032 D24 -0.00142 -0.00001 -0.00020 -0.00020 -0.00041 -0.00183 D25 -3.13969 0.00000 -0.00027 -0.00012 -0.00039 -3.14009 D26 -3.12356 -0.00001 -0.00066 -0.00033 -0.00099 -3.12455 D27 0.02135 -0.00001 -0.00073 -0.00024 -0.00097 0.02037 D28 -0.73691 -0.00004 -0.00088 -0.00065 -0.00152 -0.73843 D29 1.24194 -0.00006 -0.00021 -0.00078 -0.00098 1.24096 D30 -2.89956 -0.00003 -0.00077 -0.00054 -0.00132 -2.90088 D31 -0.92071 -0.00005 -0.00011 -0.00067 -0.00078 -0.92149 D32 1.38892 -0.00003 -0.00030 -0.00061 -0.00091 1.38801 D33 -2.91541 -0.00005 0.00037 -0.00074 -0.00037 -2.91578 D34 0.00229 0.00000 -0.00002 -0.00007 -0.00009 0.00220 D35 -3.14119 0.00000 -0.00003 -0.00006 -0.00009 -3.14128 D36 -3.13742 0.00000 -0.00002 -0.00003 -0.00005 -3.13748 D37 0.00228 0.00000 -0.00004 -0.00001 -0.00005 0.00223 D38 0.00091 0.00000 -0.00009 -0.00001 -0.00010 0.00081 D39 -3.13875 0.00000 -0.00006 0.00002 -0.00004 -3.13879 D40 3.13919 0.00000 -0.00002 -0.00009 -0.00011 3.13908 D41 -0.00048 0.00000 0.00001 -0.00006 -0.00005 -0.00053 D42 -0.00133 0.00000 0.00020 0.00015 0.00035 -0.00098 D43 -3.14104 0.00000 0.00022 0.00013 0.00035 -3.14069 D44 3.13834 0.00000 0.00017 0.00012 0.00029 3.13862 D45 -0.00137 0.00000 0.00018 0.00011 0.00029 -0.00108 D46 1.05904 0.00001 -0.00125 0.00018 -0.00107 1.05797 D47 -0.88794 0.00001 -0.00140 0.00018 -0.00122 -0.88916 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.008083 0.001800 NO RMS Displacement 0.001935 0.001200 NO Predicted change in Energy=-3.115764D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.950861 -1.307891 0.051542 2 6 0 -2.287573 0.042481 0.008081 3 6 0 -2.993441 1.256664 0.017101 4 6 0 -4.482029 1.336739 0.013186 5 1 0 -0.332242 -0.884188 -0.010323 6 1 0 -2.541045 -1.996814 -0.717617 7 6 0 -0.881311 0.057240 -0.008180 8 6 0 -2.274291 2.468700 0.005944 9 1 0 -4.830102 2.172191 0.653992 10 6 0 -0.881286 2.472754 -0.011599 11 6 0 -0.179811 1.261098 -0.019313 12 1 0 -2.813868 3.414426 0.014250 13 1 0 -0.338397 3.416562 -0.017433 14 1 0 0.908369 1.260111 -0.032162 15 8 0 -4.341083 -1.289320 -0.270335 16 16 0 -5.318032 -0.189770 0.555211 17 8 0 -5.095728 -0.320437 1.996796 18 1 0 -4.840167 1.564118 -1.012061 19 1 0 -2.835370 -1.767699 1.057255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505106 0.000000 3 C 2.565140 1.404483 0.000000 4 C 3.056143 2.547698 1.490746 0.000000 5 H 2.653398 2.163880 3.415550 4.706783 0.000000 6 H 1.110932 2.179360 3.365946 3.926075 2.572356 7 C 2.479957 1.406433 2.429064 3.821354 1.089848 8 C 3.836987 2.426257 1.409373 2.481028 3.874749 9 H 4.000682 3.378952 2.148754 1.108949 5.478459 10 C 4.310500 2.807892 2.437396 3.775778 3.401546 11 C 3.779344 2.434838 2.813869 4.303006 2.150713 12 H 4.724451 3.412776 2.165223 2.664498 4.963583 13 H 5.399091 3.896712 3.422807 4.636409 4.300760 14 H 4.636303 3.420276 3.902123 5.391134 2.477421 15 O 1.427118 2.463353 2.894960 2.645077 4.037641 16 S 2.665965 3.088199 2.790243 1.822888 5.065585 17 O 3.059335 3.460120 3.290296 2.656608 5.199725 18 H 3.598494 3.141943 2.136375 1.109547 5.226765 19 H 1.111854 2.162775 3.202136 3.665937 2.861113 6 7 8 9 10 6 H 0.000000 7 C 2.734439 0.000000 8 C 4.531613 2.784912 0.000000 9 H 4.949919 4.528183 2.653310 0.000000 10 C 4.819783 2.415517 1.393122 4.015781 0.000000 11 C 4.083754 1.393378 2.417806 4.786296 1.400085 12 H 5.467320 3.873756 1.088857 2.453083 2.149951 13 H 5.886133 3.402924 2.155614 4.709000 1.088823 14 H 4.793316 2.156486 3.404624 5.850876 2.161895 15 O 1.985131 3.721823 4.297752 3.616016 5.117650 16 S 3.549247 4.479164 4.078421 2.413854 5.205288 17 O 4.087136 4.682294 4.438838 2.843743 5.440321 18 H 4.248870 4.353274 2.904879 1.773580 4.183215 19 H 1.813640 2.878176 4.400811 4.434445 4.789816 11 12 13 14 15 11 C 0.000000 12 H 3.402382 0.000000 13 H 2.161291 2.475675 0.000000 14 H 1.088257 4.300963 2.490968 0.000000 15 O 4.887108 4.953645 6.183104 5.840640 0.000000 16 S 5.369954 4.421957 6.174975 6.419909 1.686702 17 O 5.543662 4.804849 6.376086 6.531767 2.578391 18 H 4.774546 2.929649 4.968578 5.839374 2.990209 19 H 4.169484 5.286089 5.853750 4.936603 2.063616 16 17 18 19 16 S 0.000000 17 O 1.464465 0.000000 18 H 2.400171 3.559505 0.000000 19 H 2.984211 2.843681 4.404802 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 0.508282 1.672392 -0.140932 2 6 0 -0.670164 0.737961 -0.082205 3 6 0 -0.565273 -0.656024 -0.217760 4 6 0 0.722024 -1.355977 -0.492088 5 1 0 -2.010532 2.400595 0.266275 6 1 0 0.320198 2.536217 -0.813688 7 6 0 -1.928396 1.319448 0.156081 8 6 0 -1.728602 -1.445005 -0.115254 9 1 0 0.771856 -2.314355 0.063605 10 6 0 -2.970643 -0.859338 0.119519 11 6 0 -3.072515 0.530396 0.255529 12 1 0 -1.655782 -2.526580 -0.217728 13 1 0 -3.860872 -1.481191 0.199051 14 1 0 -4.040840 0.991573 0.439826 15 8 0 1.684650 1.098122 -0.709296 16 16 0 2.208365 -0.380516 -0.089364 17 8 0 2.294202 -0.298947 1.370306 18 1 0 0.780707 -1.619679 -1.568244 19 1 0 0.762322 2.045159 0.875299 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1705711 0.7311259 0.6098792 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8966392357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000126 0.000087 0.000028 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779972593789E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005771 0.000040754 -0.000024241 2 6 -0.000017539 -0.000021905 0.000003665 3 6 0.000023868 0.000043422 0.000021129 4 6 -0.000042380 0.000002912 -0.000018609 5 1 0.000002339 -0.000000216 0.000001384 6 1 -0.000005174 -0.000005319 0.000009451 7 6 -0.000002203 0.000001709 0.000008544 8 6 0.000003695 -0.000013561 0.000003534 9 1 -0.000023435 0.000011988 -0.000008132 10 6 -0.000003327 0.000003907 0.000001163 11 6 0.000000803 -0.000003469 -0.000003537 12 1 -0.000003898 0.000001243 -0.000002329 13 1 -0.000000236 -0.000005018 -0.000001840 14 1 -0.000003446 0.000001541 0.000003024 15 8 -0.000005781 -0.000008926 -0.000048595 16 16 -0.000060264 0.000055518 0.000054658 17 8 0.000063086 -0.000044774 0.000016936 18 1 0.000057694 -0.000033103 -0.000031522 19 1 0.000010427 -0.000026702 0.000015317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063086 RMS 0.000024561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068591 RMS 0.000014304 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 DE= -6.35D-07 DEPred=-3.12D-07 R= 2.04D+00 Trust test= 2.04D+00 RLast= 1.39D-02 DXMaxT set to 8.27D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00160 0.01496 0.01823 0.01880 0.02018 Eigenvalues --- 0.02036 0.02123 0.02155 0.02204 0.02294 Eigenvalues --- 0.03536 0.05528 0.05780 0.06865 0.07267 Eigenvalues --- 0.09605 0.10929 0.12356 0.12428 0.12681 Eigenvalues --- 0.13677 0.15921 0.16000 0.16016 0.16131 Eigenvalues --- 0.20037 0.21602 0.21988 0.22404 0.23425 Eigenvalues --- 0.24702 0.27092 0.31271 0.33653 0.33690 Eigenvalues --- 0.33799 0.33911 0.37200 0.37233 0.37547 Eigenvalues --- 0.39224 0.39818 0.40546 0.41775 0.44667 Eigenvalues --- 0.46484 0.48291 0.48552 0.51336 0.65609 Eigenvalues --- 0.68913 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.69459774D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.57050 -1.92085 0.31100 0.12995 -0.09060 Iteration 1 RMS(Cart)= 0.00240635 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84424 -0.00001 0.00004 0.00000 0.00004 2.84428 R2 2.09936 -0.00001 0.00013 0.00002 0.00015 2.09951 R3 2.69686 0.00000 -0.00029 0.00003 -0.00026 2.69660 R4 2.10110 0.00003 0.00015 -0.00002 0.00013 2.10123 R5 2.65409 0.00001 0.00005 0.00007 0.00012 2.65421 R6 2.65777 0.00000 -0.00008 0.00001 -0.00007 2.65770 R7 2.81710 0.00001 -0.00015 0.00002 -0.00013 2.81698 R8 2.66333 -0.00001 -0.00008 -0.00005 -0.00013 2.66320 R9 2.09561 0.00001 0.00031 -0.00008 0.00023 2.09584 R10 3.44476 0.00001 -0.00015 0.00008 -0.00007 3.44469 R11 2.09674 0.00000 0.00013 -0.00008 0.00005 2.09679 R12 2.05951 0.00000 0.00004 -0.00001 0.00003 2.05955 R13 2.63310 0.00000 0.00008 -0.00003 0.00004 2.63315 R14 2.63262 0.00000 0.00005 -0.00003 0.00002 2.63263 R15 2.05764 0.00000 0.00007 -0.00002 0.00005 2.05770 R16 2.64578 0.00000 -0.00006 0.00002 -0.00004 2.64574 R17 2.05758 0.00000 -0.00001 -0.00001 -0.00001 2.05756 R18 2.05651 0.00000 0.00000 -0.00001 -0.00001 2.05650 R19 3.18741 0.00002 0.00011 0.00009 0.00019 3.18760 R20 2.76744 0.00003 -0.00013 0.00003 -0.00010 2.76734 A1 1.95392 0.00000 -0.00038 -0.00003 -0.00041 1.95351 A2 1.99447 0.00000 0.00070 0.00007 0.00077 1.99524 A3 1.92984 0.00001 0.00013 0.00001 0.00014 1.92998 A4 1.78367 0.00000 0.00016 -0.00006 0.00010 1.78377 A5 1.90867 -0.00001 -0.00057 0.00005 -0.00052 1.90816 A6 1.88660 0.00000 -0.00009 -0.00005 -0.00014 1.88646 A7 2.15791 0.00001 0.00019 0.00004 0.00022 2.15813 A8 2.03800 -0.00001 -0.00014 -0.00001 -0.00016 2.03784 A9 2.08693 -0.00001 -0.00002 -0.00002 -0.00004 2.08689 A10 2.15110 -0.00001 -0.00032 -0.00001 -0.00034 2.15076 A11 2.07940 0.00000 -0.00003 0.00003 0.00000 2.07941 A12 2.05252 0.00001 0.00036 -0.00002 0.00035 2.05287 A13 1.93090 0.00000 -0.00006 0.00008 0.00002 1.93092 A14 1.99565 -0.00001 -0.00014 -0.00025 -0.00039 1.99526 A15 1.91319 -0.00002 0.00018 0.00009 0.00026 1.91346 A16 1.89137 0.00000 -0.00023 0.00004 -0.00018 1.89119 A17 1.85276 0.00001 -0.00004 0.00006 0.00001 1.85278 A18 1.87374 0.00002 0.00031 0.00000 0.00031 1.87405 A19 2.08829 0.00000 0.00001 0.00003 0.00004 2.08833 A20 2.10895 0.00000 0.00005 -0.00002 0.00002 2.10897 A21 2.08595 0.00000 -0.00006 -0.00001 -0.00006 2.08589 A22 2.10926 0.00000 0.00008 -0.00003 0.00004 2.10931 A23 2.08750 0.00000 -0.00012 0.00004 -0.00008 2.08742 A24 2.08641 0.00000 0.00005 -0.00001 0.00004 2.08645 A25 2.09270 0.00000 -0.00006 0.00002 -0.00003 2.09267 A26 2.09572 0.00000 0.00008 -0.00006 0.00002 2.09575 A27 2.09476 0.00000 -0.00003 0.00004 0.00001 2.09477 A28 2.08912 0.00000 -0.00001 0.00002 0.00001 2.08912 A29 2.09755 0.00000 0.00004 -0.00005 -0.00001 2.09754 A30 2.09652 0.00000 -0.00002 0.00003 0.00001 2.09653 A31 2.05141 -0.00002 0.00038 -0.00001 0.00037 2.05178 A32 1.70594 0.00000 -0.00015 -0.00015 -0.00030 1.70564 A33 1.87318 0.00002 0.00003 0.00012 0.00015 1.87333 A34 1.91315 -0.00003 0.00018 -0.00003 0.00015 1.91330 D1 2.30764 0.00000 -0.00375 -0.00101 -0.00475 2.30289 D2 -0.86251 0.00000 -0.00306 -0.00093 -0.00399 -0.86650 D3 0.29053 -0.00001 -0.00415 -0.00096 -0.00511 0.28543 D4 -2.87962 0.00000 -0.00347 -0.00088 -0.00434 -2.88396 D5 -1.84260 -0.00001 -0.00464 -0.00096 -0.00560 -1.84820 D6 1.27043 -0.00001 -0.00396 -0.00087 -0.00484 1.26559 D7 -0.89509 0.00000 0.00321 0.00057 0.00378 -0.89131 D8 -3.00926 -0.00001 0.00320 0.00061 0.00381 -3.00545 D9 1.26150 0.00001 0.00380 0.00060 0.00440 1.26590 D10 -0.04632 0.00001 0.00199 0.00028 0.00228 -0.04404 D11 3.11527 0.00001 0.00150 0.00021 0.00171 3.11698 D12 3.12459 0.00000 0.00130 0.00020 0.00149 3.12609 D13 0.00299 0.00000 0.00081 0.00012 0.00093 0.00392 D14 0.02219 0.00000 -0.00117 -0.00013 -0.00130 0.02089 D15 -3.11748 -0.00001 -0.00112 -0.00023 -0.00135 -3.11883 D16 3.13645 0.00000 -0.00051 -0.00005 -0.00057 3.13588 D17 -0.00323 0.00000 -0.00046 -0.00016 -0.00061 -0.00384 D18 2.48423 0.00000 0.00069 0.00063 0.00133 2.48556 D19 0.34311 0.00001 0.00114 0.00070 0.00184 0.34495 D20 -1.76157 0.00001 0.00071 0.00080 0.00151 -1.76006 D21 -0.67707 0.00000 0.00117 0.00071 0.00188 -0.67519 D22 -2.81819 0.00001 0.00162 0.00077 0.00239 -2.81580 D23 1.36032 0.00001 0.00119 0.00087 0.00206 1.36238 D24 -0.00183 0.00000 -0.00056 -0.00001 -0.00056 -0.00239 D25 -3.14009 0.00000 -0.00049 -0.00010 -0.00058 -3.14067 D26 -3.12455 0.00000 -0.00101 -0.00008 -0.00109 -3.12564 D27 0.02037 0.00000 -0.00094 -0.00017 -0.00111 0.01927 D28 -0.73843 -0.00003 -0.00176 -0.00089 -0.00265 -0.74108 D29 1.24096 -0.00005 -0.00163 -0.00094 -0.00257 1.23839 D30 -2.90088 -0.00002 -0.00141 -0.00085 -0.00226 -2.90314 D31 -0.92149 -0.00004 -0.00128 -0.00090 -0.00218 -0.92367 D32 1.38801 -0.00004 -0.00141 -0.00093 -0.00234 1.38567 D33 -2.91578 -0.00007 -0.00127 -0.00099 -0.00226 -2.91804 D34 0.00220 0.00000 -0.00016 0.00007 -0.00009 0.00212 D35 -3.14128 0.00000 -0.00015 0.00005 -0.00010 -3.14138 D36 -3.13748 0.00000 -0.00010 -0.00004 -0.00014 -3.13761 D37 0.00223 0.00000 -0.00010 -0.00005 -0.00015 0.00208 D38 0.00081 0.00000 -0.00005 -0.00008 -0.00014 0.00068 D39 -3.13879 0.00000 0.00001 -0.00010 -0.00009 -3.13888 D40 3.13908 0.00000 -0.00012 0.00001 -0.00012 3.13896 D41 -0.00053 0.00000 -0.00005 -0.00001 -0.00006 -0.00059 D42 -0.00098 0.00000 0.00041 0.00005 0.00047 -0.00052 D43 -3.14069 0.00000 0.00041 0.00007 0.00048 -3.14021 D44 3.13862 0.00000 0.00034 0.00007 0.00041 3.13904 D45 -0.00108 0.00000 0.00034 0.00009 0.00043 -0.00066 D46 1.05797 0.00002 -0.00047 0.00033 -0.00014 1.05783 D47 -0.88916 0.00001 -0.00048 0.00026 -0.00022 -0.88938 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.009426 0.001800 NO RMS Displacement 0.002406 0.001200 NO Predicted change in Energy=-2.775447D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951250 -1.307947 0.049545 2 6 0 -2.287993 0.042526 0.008015 3 6 0 -2.993749 1.256851 0.016366 4 6 0 -4.482290 1.336588 0.012583 5 1 0 -0.332702 -0.884291 -0.007691 6 1 0 -2.543024 -1.994594 -0.722605 7 6 0 -0.881750 0.057171 -0.006604 8 6 0 -2.274487 2.468742 0.005056 9 1 0 -4.830476 2.173299 0.651890 10 6 0 -0.881459 2.472690 -0.011311 11 6 0 -0.180108 1.260976 -0.017503 12 1 0 -2.814055 3.414515 0.012293 13 1 0 -0.338483 3.416437 -0.017358 14 1 0 0.908084 1.259863 -0.028979 15 8 0 -4.342260 -1.289500 -0.268288 16 16 0 -5.317194 -0.189041 0.558636 17 8 0 -5.091436 -0.318091 1.999776 18 1 0 -4.840970 1.561700 -1.013003 19 1 0 -2.832664 -1.770929 1.053516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505128 0.000000 3 C 2.565365 1.404545 0.000000 4 C 3.055980 2.547460 1.490679 0.000000 5 H 2.653215 2.163885 3.415588 4.706569 0.000000 6 H 1.111012 2.179151 3.364688 3.924031 2.574761 7 C 2.479825 1.406396 2.429054 3.821147 1.089864 8 C 3.837105 2.426256 1.409307 2.481174 3.874729 9 H 4.001673 3.379199 2.148798 1.109069 5.478492 10 C 4.310564 2.807920 2.437376 3.775882 3.401539 11 C 3.779297 2.434841 2.813848 4.302951 2.150709 12 H 4.724602 3.412781 2.165138 2.664731 4.963592 13 H 5.399152 3.896732 3.422775 4.636573 4.300743 14 H 4.636192 3.420261 3.902098 5.391080 2.477378 15 O 1.426979 2.463868 2.895412 2.644774 4.038398 16 S 2.666237 3.087534 2.789813 1.822850 5.064510 17 O 3.060002 3.457809 3.288563 2.656682 5.195772 18 H 3.596516 3.141347 2.136530 1.109574 5.226663 19 H 1.111923 2.162951 3.204541 3.668987 2.856938 6 7 8 9 10 6 H 0.000000 7 C 2.735366 0.000000 8 C 4.530228 2.784875 0.000000 9 H 4.949040 4.528140 2.653066 0.000000 10 C 4.819062 2.415524 1.393130 4.015496 0.000000 11 C 4.084026 1.393401 2.417774 4.786057 1.400065 12 H 5.465527 3.873748 1.088885 2.452684 2.150004 13 H 5.885289 3.402929 2.155630 4.708640 1.088815 14 H 4.794033 2.156496 3.404601 5.850557 2.161880 15 O 1.985148 3.722517 4.298231 3.616083 5.118326 16 S 3.549313 4.478089 4.077785 2.413761 5.204364 17 O 4.088572 4.678444 4.436276 2.844630 5.436620 18 H 4.244068 4.353375 2.906201 1.773706 4.184618 19 H 1.813429 2.876086 4.402913 4.439537 4.790549 11 12 13 14 15 11 C 0.000000 12 H 3.402395 0.000000 13 H 2.161272 2.475750 0.000000 14 H 1.088253 4.300993 2.490959 0.000000 15 O 4.887875 4.953978 6.183773 5.841458 0.000000 16 S 5.368812 4.421517 6.174044 6.418622 1.686805 17 O 5.539314 4.803010 6.372291 6.526869 2.578568 18 H 4.775468 2.931304 4.970287 5.840465 2.988755 19 H 4.168402 5.288981 5.854612 4.934642 2.063449 16 17 18 19 16 S 0.000000 17 O 1.464413 0.000000 18 H 2.400403 3.559942 0.000000 19 H 2.986665 2.847489 4.405703 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 0.508534 1.672690 -0.144020 2 6 0 -0.669629 0.738007 -0.083109 3 6 0 -0.565076 -0.655997 -0.219383 4 6 0 0.722251 -1.355658 -0.493949 5 1 0 -2.009335 2.400533 0.268449 6 1 0 0.320244 2.534089 -0.819953 7 6 0 -1.927457 1.319462 0.157158 8 6 0 -1.728458 -1.444760 -0.116712 9 1 0 0.771535 -2.315106 0.060184 10 6 0 -2.970209 -0.859073 0.119588 11 6 0 -3.071634 0.530522 0.257151 12 1 0 -1.655891 -2.526276 -0.220296 13 1 0 -3.860517 -1.480796 0.199149 14 1 0 -4.039636 0.991711 0.443085 15 8 0 1.686123 1.097826 -0.708895 16 16 0 2.208008 -0.380942 -0.087452 17 8 0 2.290413 -0.299389 1.372364 18 1 0 0.782037 -1.617476 -1.570532 19 1 0 0.761209 2.049741 0.871047 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1692493 0.7314108 0.6101876 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9055669067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000137 0.000074 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779979711085E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116499 -0.000019160 0.000027248 2 6 -0.000073143 -0.000007745 -0.000025451 3 6 0.000054374 -0.000043672 0.000039709 4 6 -0.000093192 0.000081430 -0.000002631 5 1 -0.000002777 0.000004385 -0.000001305 6 1 -0.000024620 0.000011132 0.000004924 7 6 0.000028103 -0.000000486 -0.000000614 8 6 -0.000016947 0.000029422 0.000009068 9 1 -0.000004497 -0.000018136 -0.000053326 10 6 0.000000451 0.000000689 -0.000000981 11 6 -0.000001794 -0.000009218 0.000001714 12 1 0.000008175 -0.000004172 0.000003807 13 1 -0.000000977 -0.000001521 0.000000863 14 1 -0.000001750 0.000000542 -0.000001119 15 8 -0.000067174 0.000038749 -0.000050546 16 16 -0.000030828 0.000014858 0.000017183 17 8 0.000057371 -0.000043611 0.000038339 18 1 0.000066387 -0.000048971 -0.000008215 19 1 -0.000013661 0.000015486 0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116499 RMS 0.000035714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066761 RMS 0.000016997 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -7.12D-07 DEPred=-2.78D-07 R= 2.56D+00 Trust test= 2.56D+00 RLast= 1.62D-02 DXMaxT set to 8.27D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00109 0.01093 0.01827 0.01880 0.02022 Eigenvalues --- 0.02035 0.02124 0.02155 0.02201 0.02292 Eigenvalues --- 0.02607 0.05530 0.05776 0.06889 0.07631 Eigenvalues --- 0.09011 0.10699 0.12266 0.12321 0.12669 Eigenvalues --- 0.13872 0.15936 0.16000 0.16026 0.16151 Eigenvalues --- 0.20295 0.21684 0.21987 0.22371 0.23531 Eigenvalues --- 0.24720 0.27981 0.31111 0.33655 0.33690 Eigenvalues --- 0.33880 0.33948 0.37149 0.37276 0.37653 Eigenvalues --- 0.39134 0.39964 0.40960 0.42540 0.46098 Eigenvalues --- 0.47009 0.48418 0.49500 0.51907 0.65135 Eigenvalues --- 0.69304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.11886784D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.81617 -2.47461 0.54776 0.21538 -0.10469 Iteration 1 RMS(Cart)= 0.00382621 RMS(Int)= 0.00000810 Iteration 2 RMS(Cart)= 0.00000982 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84428 -0.00004 -0.00006 0.00002 -0.00003 2.84425 R2 2.09951 -0.00002 0.00013 0.00000 0.00014 2.09965 R3 2.69660 0.00005 -0.00024 0.00007 -0.00018 2.69642 R4 2.10123 -0.00001 0.00020 -0.00005 0.00015 2.10137 R5 2.65421 -0.00002 0.00013 -0.00006 0.00007 2.65428 R6 2.65770 0.00002 -0.00003 -0.00001 -0.00004 2.65766 R7 2.81698 0.00003 -0.00007 0.00003 -0.00004 2.81694 R8 2.66320 0.00001 -0.00015 0.00004 -0.00011 2.66309 R9 2.09584 -0.00004 0.00018 -0.00007 0.00011 2.09595 R10 3.44469 0.00001 -0.00009 0.00006 -0.00003 3.44466 R11 2.09679 -0.00002 -0.00001 -0.00003 -0.00004 2.09675 R12 2.05955 -0.00001 0.00002 0.00000 0.00002 2.05957 R13 2.63315 -0.00001 0.00003 0.00001 0.00005 2.63319 R14 2.63263 0.00000 0.00001 0.00003 0.00004 2.63268 R15 2.05770 -0.00001 0.00004 0.00000 0.00004 2.05774 R16 2.64574 0.00000 -0.00003 -0.00002 -0.00005 2.64569 R17 2.05756 0.00000 -0.00003 0.00001 -0.00002 2.05754 R18 2.05650 0.00000 -0.00002 0.00001 -0.00001 2.05649 R19 3.18760 -0.00002 0.00020 0.00005 0.00025 3.18785 R20 2.76734 0.00005 0.00005 -0.00006 -0.00001 2.76733 A1 1.95351 0.00001 -0.00029 -0.00012 -0.00040 1.95311 A2 1.99524 -0.00001 0.00076 0.00014 0.00090 1.99614 A3 1.92998 0.00000 0.00023 -0.00004 0.00019 1.93018 A4 1.78377 -0.00001 0.00002 -0.00001 0.00001 1.78378 A5 1.90816 0.00001 -0.00059 0.00012 -0.00047 1.90769 A6 1.88646 0.00000 -0.00020 -0.00009 -0.00029 1.88617 A7 2.15813 0.00001 0.00032 0.00004 0.00035 2.15848 A8 2.03784 -0.00001 -0.00021 -0.00003 -0.00023 2.03760 A9 2.08689 -0.00001 -0.00008 -0.00002 -0.00010 2.08679 A10 2.15076 0.00001 -0.00043 -0.00008 -0.00051 2.15025 A11 2.07941 0.00001 0.00005 0.00002 0.00008 2.07949 A12 2.05287 -0.00002 0.00038 0.00005 0.00044 2.05331 A13 1.93092 0.00000 0.00001 0.00011 0.00012 1.93103 A14 1.99526 -0.00002 -0.00065 -0.00028 -0.00094 1.99432 A15 1.91346 -0.00002 0.00009 0.00007 0.00016 1.91362 A16 1.89119 0.00001 -0.00016 0.00012 -0.00003 1.89116 A17 1.85278 0.00001 0.00024 0.00005 0.00028 1.85306 A18 1.87405 0.00002 0.00055 -0.00005 0.00051 1.87456 A19 2.08833 0.00000 0.00008 -0.00005 0.00003 2.08836 A20 2.10897 0.00000 0.00001 0.00002 0.00003 2.10900 A21 2.08589 0.00000 -0.00010 0.00003 -0.00007 2.08582 A22 2.10931 -0.00001 0.00001 -0.00001 0.00000 2.10931 A23 2.08742 0.00001 -0.00004 0.00001 -0.00004 2.08739 A24 2.08645 0.00000 0.00003 0.00001 0.00004 2.08649 A25 2.09267 0.00000 -0.00002 -0.00002 -0.00004 2.09263 A26 2.09575 0.00000 0.00002 0.00002 0.00004 2.09578 A27 2.09477 0.00000 0.00001 0.00000 0.00000 2.09477 A28 2.08912 0.00000 0.00002 0.00000 0.00002 2.08915 A29 2.09754 0.00000 -0.00002 0.00001 -0.00001 2.09752 A30 2.09653 0.00000 0.00000 -0.00001 -0.00001 2.09652 A31 2.05178 -0.00001 0.00034 0.00002 0.00035 2.05213 A32 1.70564 0.00000 -0.00052 -0.00023 -0.00076 1.70488 A33 1.87333 0.00002 0.00026 0.00010 0.00036 1.87370 A34 1.91330 -0.00002 -0.00005 0.00004 0.00000 1.91330 D1 2.30289 -0.00001 -0.00585 -0.00117 -0.00701 2.29587 D2 -0.86650 -0.00001 -0.00495 -0.00119 -0.00614 -0.87264 D3 0.28543 0.00000 -0.00617 -0.00117 -0.00734 0.27808 D4 -2.88396 0.00000 -0.00528 -0.00119 -0.00647 -2.89043 D5 -1.84820 0.00001 -0.00664 -0.00112 -0.00777 -1.85597 D6 1.26559 0.00001 -0.00575 -0.00115 -0.00689 1.25870 D7 -0.89131 -0.00001 0.00428 0.00088 0.00516 -0.88615 D8 -3.00545 -0.00001 0.00422 0.00095 0.00517 -3.00028 D9 1.26590 -0.00002 0.00495 0.00086 0.00581 1.27171 D10 -0.04404 -0.00001 0.00266 -0.00001 0.00265 -0.04139 D11 3.11698 0.00000 0.00209 -0.00002 0.00207 3.11905 D12 3.12609 -0.00001 0.00175 0.00001 0.00176 3.12784 D13 0.00392 0.00000 0.00118 0.00000 0.00118 0.00510 D14 0.02089 0.00000 -0.00154 -0.00008 -0.00162 0.01927 D15 -3.11883 0.00000 -0.00166 0.00006 -0.00160 -3.12043 D16 3.13588 0.00000 -0.00068 -0.00010 -0.00078 3.13510 D17 -0.00384 0.00000 -0.00080 0.00004 -0.00076 -0.00460 D18 2.48556 0.00002 0.00190 0.00137 0.00326 2.48882 D19 0.34495 0.00001 0.00258 0.00133 0.00391 0.34885 D20 -1.76006 0.00002 0.00224 0.00153 0.00377 -1.75628 D21 -0.67519 0.00001 0.00246 0.00138 0.00383 -0.67136 D22 -2.81580 0.00001 0.00314 0.00134 0.00447 -2.81133 D23 1.36238 0.00001 0.00280 0.00154 0.00434 1.36672 D24 -0.00239 0.00000 -0.00070 -0.00004 -0.00074 -0.00313 D25 -3.14067 0.00000 -0.00073 0.00008 -0.00065 -3.14133 D26 -3.12564 0.00000 -0.00123 -0.00004 -0.00127 -3.12691 D27 0.01927 0.00001 -0.00126 0.00007 -0.00119 0.01807 D28 -0.74108 -0.00002 -0.00371 -0.00135 -0.00506 -0.74614 D29 1.23839 -0.00004 -0.00389 -0.00137 -0.00526 1.23313 D30 -2.90314 -0.00002 -0.00314 -0.00139 -0.00452 -2.90766 D31 -0.92367 -0.00004 -0.00332 -0.00140 -0.00472 -0.92839 D32 1.38567 -0.00005 -0.00362 -0.00148 -0.00509 1.38058 D33 -2.91804 -0.00007 -0.00380 -0.00149 -0.00529 -2.92334 D34 0.00212 0.00000 -0.00009 -0.00004 -0.00013 0.00198 D35 -3.14138 0.00000 -0.00011 -0.00006 -0.00017 -3.14155 D36 -3.13761 0.00000 -0.00020 0.00010 -0.00011 -3.13772 D37 0.00208 0.00000 -0.00023 0.00008 -0.00015 0.00193 D38 0.00068 0.00000 -0.00018 0.00003 -0.00015 0.00053 D39 -3.13888 0.00000 -0.00012 0.00005 -0.00007 -3.13895 D40 3.13896 0.00000 -0.00015 -0.00008 -0.00023 3.13873 D41 -0.00059 0.00000 -0.00009 -0.00006 -0.00016 -0.00075 D42 -0.00052 0.00000 0.00058 0.00001 0.00058 0.00007 D43 -3.14021 0.00000 0.00060 0.00003 0.00062 -3.13959 D44 3.13904 0.00000 0.00052 -0.00001 0.00051 3.13955 D45 -0.00066 0.00000 0.00054 0.00001 0.00055 -0.00011 D46 1.05783 0.00002 0.00039 0.00031 0.00070 1.05853 D47 -0.88938 0.00001 0.00034 0.00029 0.00063 -0.88875 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.015179 0.001800 NO RMS Displacement 0.003826 0.001200 NO Predicted change in Energy=-4.121775D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951911 -1.308005 0.046579 2 6 0 -2.288740 0.042568 0.007722 3 6 0 -2.994263 1.257078 0.015299 4 6 0 -4.482809 1.336362 0.011257 5 1 0 -0.333512 -0.884464 -0.004305 6 1 0 -2.546413 -1.991394 -0.729991 7 6 0 -0.882492 0.057050 -0.004561 8 6 0 -2.274864 2.468822 0.004131 9 1 0 -4.831366 2.175420 0.647384 10 6 0 -0.881794 2.472584 -0.010465 11 6 0 -0.180647 1.260772 -0.014808 12 1 0 -2.814366 3.414666 0.010152 13 1 0 -0.338662 3.416229 -0.016495 14 1 0 0.907558 1.259485 -0.024310 15 8 0 -4.344193 -1.289468 -0.265202 16 16 0 -5.315704 -0.187793 0.564397 17 8 0 -5.083403 -0.314449 2.004702 18 1 0 -4.841775 1.556924 -1.015196 19 1 0 -2.828911 -1.775422 1.048046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505110 0.000000 3 C 2.565624 1.404584 0.000000 4 C 3.055744 2.547127 1.490661 0.000000 5 H 2.652921 2.163897 3.415580 4.706270 0.000000 6 H 1.111086 2.178903 3.362826 3.920847 2.578535 7 C 2.479614 1.406376 2.429000 3.820886 1.089875 8 C 3.837267 2.426296 1.409249 2.481438 3.874718 9 H 4.003445 3.379818 2.148913 1.109129 5.478894 10 C 4.310626 2.807989 2.437344 3.776080 3.401532 11 C 3.779191 2.434868 2.813779 4.302904 2.150701 12 H 4.724815 3.412819 2.165081 2.665155 4.963604 13 H 5.399207 3.896791 3.422742 4.636870 4.300713 14 H 4.636004 3.420268 3.902023 5.391032 2.477332 15 O 1.426885 2.464488 2.895840 2.643979 4.039513 16 S 2.666557 3.086335 2.788951 1.822835 5.062708 17 O 3.060173 3.453337 3.285107 2.657012 5.188689 18 H 3.592600 3.139685 2.136615 1.109554 5.225582 19 H 1.112000 2.163134 3.207798 3.673351 2.851011 6 7 8 9 10 6 H 0.000000 7 C 2.736970 0.000000 8 C 4.528377 2.784855 0.000000 9 H 4.947779 4.528369 2.652463 0.000000 10 C 4.818275 2.415541 1.393152 4.014996 0.000000 11 C 4.084717 1.393427 2.417744 4.785840 1.400040 12 H 5.463067 3.873750 1.088908 2.451547 2.150065 13 H 5.884354 3.402937 2.155664 4.707943 1.088804 14 H 4.795426 2.156506 3.404572 5.850244 2.161846 15 O 1.985131 3.723496 4.298768 3.616020 5.119193 16 S 3.549280 4.476274 4.076543 2.413762 5.202656 17 O 4.089867 4.671488 4.431340 2.846978 5.429730 18 H 4.235634 4.352807 2.908542 1.773927 4.186809 19 H 1.813248 2.873061 4.405716 4.447416 4.791374 11 12 13 14 15 11 C 0.000000 12 H 3.402405 0.000000 13 H 2.161242 2.475848 0.000000 14 H 1.088248 4.301013 2.490917 0.000000 15 O 4.888920 4.954298 6.184636 5.842609 0.000000 16 S 5.366807 4.420587 6.172305 6.416399 1.686937 17 O 5.531433 4.799277 6.365199 6.518111 2.578674 18 H 4.776462 2.934780 4.973173 5.841674 2.985301 19 H 4.166705 5.292868 5.855581 4.931715 2.063215 16 17 18 19 16 S 0.000000 17 O 1.464405 0.000000 18 H 2.400783 3.560927 0.000000 19 H 2.989753 2.851731 4.406032 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 0.509135 1.673084 -0.148688 2 6 0 -0.668618 0.738114 -0.084761 3 6 0 -0.564639 -0.655879 -0.221980 4 6 0 0.722673 -1.355173 -0.497454 5 1 0 -2.007311 2.400532 0.271209 6 1 0 0.320929 2.530893 -0.829314 7 6 0 -1.925858 1.319572 0.158436 8 6 0 -1.728070 -1.444389 -0.118727 9 1 0 0.770944 -2.316681 0.053309 10 6 0 -2.969348 -0.858612 0.119948 11 6 0 -3.070092 0.530807 0.259514 12 1 0 -1.655912 -2.525824 -0.223665 13 1 0 -3.859760 -1.480122 0.199872 14 1 0 -4.037601 0.992029 0.447882 15 8 0 1.688478 1.097037 -0.708438 16 16 0 2.207384 -0.381744 -0.084179 17 8 0 2.283466 -0.299706 1.375946 18 1 0 0.784041 -1.612796 -1.574939 19 1 0 0.759884 2.056076 0.864715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1670806 0.7319573 0.6107718 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9274497403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000247 0.000131 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779990191645E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184497 -0.000097894 0.000076106 2 6 -0.000086311 0.000013564 -0.000060255 3 6 0.000055526 -0.000091676 0.000056675 4 6 -0.000092735 0.000131238 0.000034787 5 1 -0.000006430 0.000006709 -0.000007119 6 1 -0.000034707 0.000026726 -0.000001061 7 6 0.000057959 0.000002615 -0.000006164 8 6 -0.000026547 0.000056364 0.000025561 9 1 0.000003408 -0.000036772 -0.000101399 10 6 -0.000013447 0.000001998 -0.000004557 11 6 -0.000004801 -0.000025677 0.000006200 12 1 0.000017486 -0.000011461 0.000008044 13 1 -0.000002841 0.000003477 0.000004190 14 1 0.000001517 -0.000002041 -0.000007230 15 8 -0.000117199 0.000071382 -0.000049554 16 16 0.000015160 -0.000022778 0.000016003 17 8 0.000033679 -0.000028038 0.000017784 18 1 0.000052795 -0.000059067 0.000007212 19 1 -0.000037007 0.000061332 -0.000015224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184497 RMS 0.000053278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087045 RMS 0.000022288 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.05D-06 DEPred=-4.12D-07 R= 2.54D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 1.3911D+00 7.6719D-02 Trust test= 2.54D+00 RLast= 2.56D-02 DXMaxT set to 8.27D-01 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00069 0.00764 0.01828 0.01884 0.02028 Eigenvalues --- 0.02035 0.02124 0.02155 0.02195 0.02288 Eigenvalues --- 0.02523 0.05561 0.05675 0.06937 0.08065 Eigenvalues --- 0.08813 0.10315 0.12178 0.12304 0.12699 Eigenvalues --- 0.13896 0.15998 0.16010 0.16044 0.16155 Eigenvalues --- 0.20293 0.21667 0.21992 0.22345 0.23613 Eigenvalues --- 0.24715 0.27431 0.31058 0.33658 0.33691 Eigenvalues --- 0.33896 0.33934 0.37154 0.37374 0.37867 Eigenvalues --- 0.39305 0.39987 0.40786 0.43322 0.46171 Eigenvalues --- 0.47400 0.48439 0.50462 0.52910 0.63204 Eigenvalues --- 0.69290 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.54484251D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.38834 -3.70087 0.71026 0.83875 -0.23648 Iteration 1 RMS(Cart)= 0.00679571 RMS(Int)= 0.00002605 Iteration 2 RMS(Cart)= 0.00003205 RMS(Int)= 0.00000584 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84425 -0.00003 -0.00014 0.00010 -0.00004 2.84420 R2 2.09965 -0.00003 0.00012 -0.00001 0.00011 2.09976 R3 2.69642 0.00008 0.00000 0.00001 0.00001 2.69643 R4 2.10137 -0.00004 0.00009 -0.00002 0.00007 2.10144 R5 2.65428 -0.00003 0.00000 0.00005 0.00005 2.65433 R6 2.65766 0.00004 0.00004 0.00001 0.00005 2.65772 R7 2.81694 0.00003 0.00009 -0.00006 0.00004 2.81698 R8 2.66309 0.00002 -0.00007 -0.00007 -0.00014 2.66295 R9 2.09595 -0.00009 -0.00014 -0.00001 -0.00015 2.09580 R10 3.44466 0.00000 0.00009 -0.00002 0.00006 3.44472 R11 2.09675 -0.00004 -0.00022 0.00007 -0.00015 2.09661 R12 2.05957 -0.00001 -0.00001 0.00001 0.00001 2.05957 R13 2.63319 -0.00002 0.00003 -0.00002 0.00001 2.63320 R14 2.63268 -0.00001 0.00005 -0.00003 0.00002 2.63270 R15 2.05774 -0.00002 0.00000 0.00000 0.00000 2.05774 R16 2.64569 0.00002 -0.00003 0.00002 0.00000 2.64569 R17 2.05754 0.00000 -0.00002 0.00000 -0.00003 2.05752 R18 2.05649 0.00000 -0.00001 0.00001 -0.00001 2.05648 R19 3.18785 -0.00005 0.00023 0.00008 0.00031 3.18815 R20 2.76733 0.00003 0.00011 -0.00012 -0.00001 2.76731 A1 1.95311 0.00001 -0.00040 -0.00009 -0.00049 1.95261 A2 1.99614 -0.00002 0.00103 0.00023 0.00124 1.99737 A3 1.93018 -0.00001 0.00022 -0.00007 0.00016 1.93033 A4 1.78378 -0.00001 -0.00019 0.00004 -0.00014 1.78364 A5 1.90769 0.00003 -0.00020 0.00005 -0.00015 1.90754 A6 1.88617 0.00000 -0.00054 -0.00015 -0.00068 1.88549 A7 2.15848 0.00001 0.00053 0.00004 0.00055 2.15903 A8 2.03760 0.00000 -0.00035 -0.00003 -0.00036 2.03725 A9 2.08679 0.00000 -0.00017 -0.00001 -0.00018 2.08661 A10 2.15025 0.00002 -0.00065 -0.00019 -0.00086 2.14938 A11 2.07949 0.00001 0.00019 0.00003 0.00022 2.07971 A12 2.05331 -0.00004 0.00047 0.00017 0.00065 2.05395 A13 1.93103 0.00001 0.00030 0.00021 0.00051 1.93155 A14 1.99432 -0.00003 -0.00171 -0.00033 -0.00206 1.99226 A15 1.91362 -0.00001 0.00010 -0.00001 0.00010 1.91371 A16 1.89116 0.00002 0.00023 0.00017 0.00041 1.89157 A17 1.85306 0.00000 0.00058 -0.00001 0.00057 1.85363 A18 1.87456 0.00001 0.00067 -0.00002 0.00066 1.87522 A19 2.08836 0.00000 0.00002 0.00001 0.00003 2.08839 A20 2.10900 -0.00001 0.00003 -0.00002 0.00000 2.10900 A21 2.08582 0.00000 -0.00005 0.00002 -0.00003 2.08579 A22 2.10931 -0.00001 -0.00009 -0.00001 -0.00010 2.10921 A23 2.08739 0.00002 0.00006 -0.00004 0.00003 2.08741 A24 2.08649 0.00000 0.00002 0.00005 0.00007 2.08656 A25 2.09263 0.00001 -0.00003 0.00001 -0.00001 2.09262 A26 2.09578 -0.00001 0.00001 0.00000 0.00002 2.09580 A27 2.09477 0.00000 0.00002 -0.00002 0.00000 2.09477 A28 2.08915 0.00000 0.00005 0.00001 0.00006 2.08921 A29 2.09752 0.00000 -0.00004 0.00000 -0.00003 2.09749 A30 2.09652 0.00000 -0.00001 -0.00001 -0.00003 2.09649 A31 2.05213 0.00000 0.00051 0.00004 0.00053 2.05267 A32 1.70488 0.00000 -0.00130 -0.00030 -0.00163 1.70325 A33 1.87370 0.00002 0.00064 0.00014 0.00078 1.87448 A34 1.91330 -0.00001 -0.00004 0.00011 0.00008 1.91338 D1 2.29587 -0.00002 -0.01000 -0.00131 -0.01131 2.28456 D2 -0.87264 -0.00002 -0.00912 -0.00137 -0.01049 -0.88314 D3 0.27808 0.00000 -0.01016 -0.00144 -0.01161 0.26648 D4 -2.89043 0.00000 -0.00929 -0.00150 -0.01079 -2.90122 D5 -1.85597 0.00003 -0.01038 -0.00135 -0.01173 -1.86770 D6 1.25870 0.00003 -0.00950 -0.00141 -0.01092 1.24778 D7 -0.88615 -0.00001 0.00712 0.00129 0.00841 -0.87774 D8 -3.00028 -0.00001 0.00720 0.00125 0.00845 -2.99183 D9 1.27171 -0.00004 0.00772 0.00124 0.00895 1.28066 D10 -0.04139 -0.00002 0.00279 -0.00038 0.00241 -0.03899 D11 3.11905 -0.00001 0.00222 -0.00025 0.00197 3.12102 D12 3.12784 -0.00002 0.00190 -0.00032 0.00157 3.12941 D13 0.00510 -0.00001 0.00132 -0.00019 0.00113 0.00623 D14 0.01927 0.00001 -0.00181 0.00022 -0.00159 0.01768 D15 -3.12043 0.00001 -0.00172 0.00005 -0.00167 -3.12210 D16 3.13510 0.00001 -0.00096 0.00016 -0.00080 3.13430 D17 -0.00460 0.00000 -0.00087 -0.00001 -0.00088 -0.00548 D18 2.48882 0.00004 0.00607 0.00231 0.00837 2.49720 D19 0.34885 0.00002 0.00680 0.00216 0.00895 0.35781 D20 -1.75628 0.00004 0.00702 0.00242 0.00944 -1.74685 D21 -0.67136 0.00003 0.00664 0.00217 0.00880 -0.66255 D22 -2.81133 0.00001 0.00736 0.00202 0.00938 -2.80194 D23 1.36672 0.00003 0.00758 0.00228 0.00987 1.37659 D24 -0.00313 0.00001 -0.00081 0.00023 -0.00057 -0.00370 D25 -3.14133 0.00000 -0.00062 0.00000 -0.00061 3.14125 D26 -3.12691 0.00001 -0.00134 0.00037 -0.00097 -3.12788 D27 0.01807 0.00001 -0.00115 0.00014 -0.00101 0.01706 D28 -0.74614 -0.00002 -0.00808 -0.00198 -0.01006 -0.75620 D29 1.23313 -0.00002 -0.00847 -0.00194 -0.01041 1.22272 D30 -2.90766 -0.00003 -0.00744 -0.00216 -0.00960 -2.91726 D31 -0.92839 -0.00003 -0.00783 -0.00211 -0.00995 -0.93834 D32 1.38058 -0.00004 -0.00858 -0.00222 -0.01080 1.36978 D33 -2.92334 -0.00005 -0.00896 -0.00218 -0.01115 -2.93448 D34 0.00198 0.00000 -0.00012 0.00015 0.00004 0.00202 D35 -3.14155 0.00000 -0.00020 0.00015 -0.00005 3.14158 D36 -3.13772 0.00000 -0.00002 -0.00002 -0.00004 -3.13776 D37 0.00193 0.00000 -0.00011 -0.00002 -0.00013 0.00180 D38 0.00053 0.00000 -0.00018 -0.00009 -0.00027 0.00026 D39 -3.13895 0.00000 -0.00009 -0.00013 -0.00022 -3.13917 D40 3.13873 0.00000 -0.00037 0.00014 -0.00023 3.13850 D41 -0.00075 0.00000 -0.00028 0.00010 -0.00018 -0.00093 D42 0.00007 0.00000 0.00064 -0.00011 0.00053 0.00060 D43 -3.13959 -0.00001 0.00073 -0.00010 0.00062 -3.13896 D44 3.13955 0.00000 0.00055 -0.00007 0.00049 3.14003 D45 -0.00011 0.00000 0.00064 -0.00006 0.00058 0.00047 D46 1.05853 0.00002 0.00158 0.00034 0.00190 1.06043 D47 -0.88875 0.00000 0.00145 0.00029 0.00173 -0.88702 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.027985 0.001800 NO RMS Displacement 0.006798 0.001200 NO Predicted change in Energy=-2.548328D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953042 -1.308159 0.041913 2 6 0 -2.290016 0.042566 0.006836 3 6 0 -2.995134 1.257344 0.013726 4 6 0 -4.483735 1.335867 0.008123 5 1 0 -0.334870 -0.884799 -0.000505 6 1 0 -2.552729 -1.986353 -0.741953 7 6 0 -0.883714 0.056798 -0.002054 8 6 0 -2.275601 2.468932 0.003904 9 1 0 -4.833600 2.179829 0.636863 10 6 0 -0.882492 2.472378 -0.008022 11 6 0 -0.181630 1.260399 -0.010664 12 1 0 -2.814968 3.414860 0.008828 13 1 0 -0.339127 3.415878 -0.013243 14 1 0 0.906592 1.258882 -0.017491 15 8 0 -4.347636 -1.289279 -0.259363 16 16 0 -5.312886 -0.185364 0.574882 17 8 0 -5.068594 -0.307235 2.013608 18 1 0 -4.842315 1.546596 -1.020444 19 1 0 -2.822770 -1.782174 1.039392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505088 0.000000 3 C 2.566004 1.404609 0.000000 4 C 3.055329 2.546572 1.490681 0.000000 5 H 2.652519 2.163945 3.415551 4.705795 0.000000 6 H 1.111146 2.178581 3.359813 3.915168 2.584970 7 C 2.479346 1.406403 2.428921 3.820507 1.089879 8 C 3.837550 2.426411 1.409173 2.481876 3.874786 9 H 4.007059 3.381515 2.149240 1.109050 5.480580 10 C 4.310699 2.808083 2.437219 3.776357 3.401556 11 C 3.779019 2.434896 2.813612 4.302808 2.150689 12 H 4.725152 3.412909 2.165030 2.665895 4.963672 13 H 5.399270 3.896872 3.422626 4.637313 4.300698 14 H 4.635731 3.420281 3.901852 5.390938 2.477273 15 O 1.426891 2.465456 2.896400 2.642246 4.041399 16 S 2.667131 3.084213 2.787163 1.822869 5.059735 17 O 3.060228 3.445285 3.278212 2.657784 5.176715 18 H 3.584353 3.135544 2.136644 1.109476 5.221974 19 H 1.112036 2.163255 3.212534 3.680286 2.841885 6 7 8 9 10 6 H 0.000000 7 C 2.739987 0.000000 8 C 4.525778 2.784920 0.000000 9 H 4.945764 4.529578 2.650957 0.000000 10 C 4.817533 2.415587 1.393165 4.014065 0.000000 11 C 4.086355 1.393432 2.417743 4.785966 1.400038 12 H 5.459445 3.873814 1.088907 2.448387 2.150121 13 H 5.883465 3.402957 2.155675 4.706457 1.088791 14 H 4.798260 2.156488 3.404561 5.850310 2.161824 15 O 1.985068 3.725170 4.299627 3.615812 5.120592 16 S 3.549096 4.473149 4.073868 2.414062 5.199208 17 O 4.091715 4.659253 4.421179 2.852392 5.416335 18 H 4.219181 4.350533 2.913419 1.774183 4.190736 19 H 1.813230 2.868164 4.409482 4.461271 4.791969 11 12 13 14 15 11 C 0.000000 12 H 3.402433 0.000000 13 H 2.161227 2.475939 0.000000 14 H 1.088244 4.301040 2.490878 0.000000 15 O 4.890636 4.954788 6.186051 5.844531 0.000000 16 S 5.363104 4.418328 6.168720 6.412384 1.687099 17 O 5.517026 4.790821 6.351185 6.502380 2.578874 18 H 4.777400 2.942778 4.978691 5.842827 2.977607 19 H 4.163591 5.298234 5.856302 4.926780 2.062748 16 17 18 19 16 S 0.000000 17 O 1.464398 0.000000 18 H 2.401289 3.562775 0.000000 19 H 2.994370 2.858019 4.404793 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 0.510230 1.673940 -0.155895 2 6 0 -0.666864 0.738462 -0.087901 3 6 0 -0.563663 -0.655465 -0.226618 4 6 0 0.723519 -1.353871 -0.505046 5 1 0 -2.004215 2.400593 0.274688 6 1 0 0.322747 2.525947 -0.844064 7 6 0 -1.923280 1.319793 0.159973 8 6 0 -1.726899 -1.443891 -0.121561 9 1 0 0.770035 -2.320007 0.037550 10 6 0 -2.967427 -0.858119 0.121068 11 6 0 -3.067382 0.531100 0.263145 12 1 0 -1.655219 -2.525187 -0.228240 13 1 0 -3.857829 -1.479467 0.202169 14 1 0 -4.034204 0.992243 0.455178 15 8 0 1.692673 1.095908 -0.707008 16 16 0 2.206191 -0.383070 -0.078338 17 8 0 2.270462 -0.301001 1.382345 18 1 0 0.787587 -1.601645 -1.584601 19 1 0 0.757554 2.065710 0.855032 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1631246 0.7330233 0.6118725 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9719503979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000119 0.000465 0.000211 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780009321804E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178644 -0.000152570 0.000092240 2 6 -0.000050588 0.000035242 -0.000089083 3 6 0.000017670 -0.000113760 0.000069898 4 6 -0.000032378 0.000119264 0.000091649 5 1 -0.000010212 0.000008082 -0.000009867 6 1 -0.000029013 0.000034551 -0.000000854 7 6 0.000051665 -0.000000178 -0.000022447 8 6 -0.000020169 0.000065234 0.000035302 9 1 -0.000006088 -0.000036984 -0.000137912 10 6 -0.000015074 -0.000000117 -0.000008259 11 6 -0.000006008 -0.000026413 0.000013349 12 1 0.000019750 -0.000012553 0.000015004 13 1 -0.000001240 0.000008378 0.000009784 14 1 0.000004615 -0.000002472 -0.000012827 15 8 -0.000129994 0.000084560 -0.000036961 16 16 0.000064411 -0.000046734 0.000033835 17 8 -0.000004419 -0.000000747 -0.000027440 18 1 0.000017061 -0.000056433 0.000007601 19 1 -0.000048633 0.000093648 -0.000023011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178644 RMS 0.000059273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104408 RMS 0.000025771 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.91D-06 DEPred=-2.55D-07 R= 7.51D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 1.3911D+00 1.3931D-01 Trust test= 7.51D+00 RLast= 4.64D-02 DXMaxT set to 8.27D-01 ITU= 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00038 0.00566 0.01827 0.01888 0.02027 Eigenvalues --- 0.02035 0.02125 0.02155 0.02191 0.02290 Eigenvalues --- 0.02653 0.05600 0.05644 0.06988 0.07858 Eigenvalues --- 0.09425 0.10116 0.12124 0.12329 0.12786 Eigenvalues --- 0.13993 0.15995 0.16003 0.16076 0.16135 Eigenvalues --- 0.20096 0.21579 0.21992 0.22331 0.23563 Eigenvalues --- 0.24713 0.26342 0.31147 0.33657 0.33691 Eigenvalues --- 0.33852 0.33918 0.37154 0.37428 0.38027 Eigenvalues --- 0.39411 0.40032 0.40510 0.43529 0.45060 Eigenvalues --- 0.46950 0.48451 0.49779 0.52062 0.63898 Eigenvalues --- 0.69277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.14748033D-07. DidBck=F Rises=F RFO-DIIS coefs: 5.16569 -7.94299 2.26409 3.33583 -1.82262 Iteration 1 RMS(Cart)= 0.01552565 RMS(Int)= 0.00013990 Iteration 2 RMS(Cart)= 0.00017343 RMS(Int)= 0.00002308 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84420 -0.00001 0.00013 -0.00004 0.00009 2.84429 R2 2.09976 -0.00003 0.00005 -0.00003 0.00002 2.09978 R3 2.69643 0.00009 0.00055 -0.00012 0.00044 2.69687 R4 2.10144 -0.00007 -0.00040 0.00016 -0.00024 2.10121 R5 2.65433 -0.00003 -0.00014 0.00009 -0.00006 2.65426 R6 2.65772 0.00003 0.00028 -0.00014 0.00014 2.65785 R7 2.81698 0.00001 0.00011 -0.00009 0.00001 2.81698 R8 2.66295 0.00003 -0.00011 0.00000 -0.00012 2.66283 R9 2.09580 -0.00010 -0.00094 0.00008 -0.00086 2.09494 R10 3.44472 -0.00002 0.00039 -0.00019 0.00019 3.44491 R11 2.09661 -0.00002 -0.00038 0.00018 -0.00020 2.09640 R12 2.05957 -0.00001 -0.00002 -0.00002 -0.00004 2.05954 R13 2.63320 -0.00002 -0.00010 0.00003 -0.00007 2.63314 R14 2.63270 0.00000 -0.00001 0.00002 0.00001 2.63271 R15 2.05774 -0.00002 -0.00013 0.00005 -0.00008 2.05765 R16 2.64569 0.00002 0.00009 -0.00001 0.00010 2.64579 R17 2.05752 0.00001 0.00000 -0.00001 0.00000 2.05751 R18 2.05648 0.00000 0.00004 -0.00002 0.00002 2.05651 R19 3.18815 -0.00006 0.00024 0.00004 0.00029 3.18845 R20 2.76731 -0.00003 -0.00031 -0.00001 -0.00032 2.76699 A1 1.95261 0.00001 -0.00094 0.00004 -0.00088 1.95174 A2 1.99737 -0.00002 0.00216 0.00031 0.00241 1.99979 A3 1.93033 -0.00002 -0.00021 -0.00016 -0.00035 1.92998 A4 1.78364 -0.00001 -0.00054 0.00019 -0.00033 1.78331 A5 1.90754 0.00005 0.00125 -0.00030 0.00095 1.90848 A6 1.88549 0.00000 -0.00175 -0.00009 -0.00182 1.88367 A7 2.15903 -0.00001 0.00092 0.00008 0.00093 2.15996 A8 2.03725 0.00000 -0.00062 -0.00010 -0.00066 2.03659 A9 2.08661 0.00001 -0.00030 0.00002 -0.00027 2.08634 A10 2.14938 0.00003 -0.00158 -0.00039 -0.00205 2.14733 A11 2.07971 0.00000 0.00052 -0.00003 0.00051 2.08022 A12 2.05395 -0.00003 0.00106 0.00041 0.00154 2.05549 A13 1.93155 0.00003 0.00172 0.00037 0.00212 1.93367 A14 1.99226 -0.00001 -0.00467 -0.00024 -0.00500 1.98726 A15 1.91371 -0.00001 0.00033 -0.00027 0.00008 1.91379 A16 1.89157 0.00002 0.00172 0.00010 0.00187 1.89343 A17 1.85363 -0.00002 0.00078 -0.00008 0.00069 1.85432 A18 1.87522 -0.00001 0.00045 0.00013 0.00059 1.87581 A19 2.08839 0.00000 -0.00007 0.00003 -0.00004 2.08836 A20 2.10900 -0.00001 -0.00007 0.00001 -0.00008 2.10893 A21 2.08579 0.00001 0.00014 -0.00003 0.00011 2.08590 A22 2.10921 -0.00001 -0.00034 0.00001 -0.00035 2.10886 A23 2.08741 0.00002 0.00019 -0.00004 0.00016 2.08757 A24 2.08656 0.00000 0.00015 0.00003 0.00019 2.08675 A25 2.09262 0.00001 0.00005 -0.00002 0.00003 2.09264 A26 2.09580 -0.00001 -0.00004 0.00006 0.00002 2.09582 A27 2.09477 0.00000 -0.00001 -0.00004 -0.00004 2.09472 A28 2.08921 0.00000 0.00013 0.00002 0.00016 2.08937 A29 2.09749 0.00000 -0.00007 0.00002 -0.00005 2.09744 A30 2.09649 0.00000 -0.00007 -0.00004 -0.00011 2.09638 A31 2.05267 0.00002 0.00150 0.00020 0.00164 2.05431 A32 1.70325 0.00000 -0.00346 -0.00039 -0.00395 1.69931 A33 1.87448 0.00001 0.00167 0.00017 0.00184 1.87632 A34 1.91338 0.00002 0.00100 0.00013 0.00115 1.91453 D1 2.28456 -0.00001 -0.02090 -0.00097 -0.02188 2.26268 D2 -0.88314 -0.00001 -0.02084 -0.00124 -0.02209 -0.90523 D3 0.26648 0.00001 -0.02099 -0.00145 -0.02244 0.24403 D4 -2.90122 0.00000 -0.02093 -0.00172 -0.02265 -2.92388 D5 -1.86770 0.00004 -0.02011 -0.00143 -0.02153 -1.88923 D6 1.24778 0.00004 -0.02005 -0.00170 -0.02174 1.22604 D7 -0.87774 -0.00001 0.01686 0.00163 0.01851 -0.85923 D8 -2.99183 0.00000 0.01723 0.00129 0.01853 -2.97330 D9 1.28066 -0.00005 0.01676 0.00158 0.01834 1.29900 D10 -0.03899 -0.00004 0.00006 -0.00096 -0.00091 -0.03989 D11 3.12102 -0.00002 0.00014 -0.00068 -0.00055 3.12046 D12 3.12941 -0.00003 0.00000 -0.00068 -0.00068 3.12873 D13 0.00623 -0.00001 0.00008 -0.00041 -0.00033 0.00590 D14 0.01768 0.00002 -0.00044 0.00020 -0.00024 0.01744 D15 -3.12210 0.00002 -0.00072 0.00078 0.00006 -3.12204 D16 3.13430 0.00001 -0.00037 -0.00005 -0.00042 3.13388 D17 -0.00548 0.00001 -0.00064 0.00052 -0.00012 -0.00560 D18 2.49720 0.00006 0.02214 0.00313 0.02526 2.52245 D19 0.35781 0.00002 0.02197 0.00289 0.02484 0.38264 D20 -1.74685 0.00005 0.02431 0.00308 0.02740 -1.71945 D21 -0.66255 0.00004 0.02206 0.00285 0.02490 -0.63765 D22 -2.80194 0.00001 0.02188 0.00261 0.02448 -2.77746 D23 1.37659 0.00004 0.02423 0.00281 0.02704 1.40363 D24 -0.00370 0.00001 0.00050 -0.00001 0.00050 -0.00320 D25 3.14125 0.00001 0.00009 0.00049 0.00059 -3.14135 D26 -3.12788 0.00002 0.00060 0.00026 0.00087 -3.12702 D27 0.01706 0.00002 0.00020 0.00076 0.00096 0.01802 D28 -0.75620 -0.00001 -0.02159 -0.00229 -0.02387 -0.78007 D29 1.22272 0.00001 -0.02142 -0.00226 -0.02368 1.19904 D30 -2.91726 -0.00005 -0.02188 -0.00268 -0.02454 -2.94180 D31 -0.93834 -0.00003 -0.02170 -0.00265 -0.02435 -0.96269 D32 1.36978 -0.00003 -0.02387 -0.00270 -0.02657 1.34321 D33 -2.93448 -0.00001 -0.02370 -0.00267 -0.02638 -2.96087 D34 0.00202 0.00000 0.00063 -0.00021 0.00042 0.00245 D35 3.14158 0.00000 0.00043 -0.00035 0.00008 -3.14152 D36 -3.13776 0.00000 0.00036 0.00036 0.00072 -3.13704 D37 0.00180 0.00000 0.00015 0.00022 0.00037 0.00218 D38 0.00026 0.00000 -0.00052 0.00032 -0.00020 0.00006 D39 -3.13917 0.00000 -0.00057 0.00045 -0.00012 -3.13929 D40 3.13850 0.00000 -0.00011 -0.00018 -0.00029 3.13821 D41 -0.00093 0.00000 -0.00016 -0.00005 -0.00021 -0.00114 D42 0.00060 -0.00001 -0.00005 -0.00021 -0.00026 0.00034 D43 -3.13896 -0.00001 0.00015 -0.00007 0.00009 -3.13888 D44 3.14003 -0.00001 0.00000 -0.00034 -0.00034 3.13969 D45 0.00047 -0.00001 0.00020 -0.00020 0.00000 0.00048 D46 1.06043 0.00001 0.00355 0.00011 0.00362 1.06405 D47 -0.88702 -0.00001 0.00294 0.00006 0.00299 -0.88402 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.059414 0.001800 NO RMS Displacement 0.015539 0.001200 NO Predicted change in Energy=-4.041092D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955298 -1.308599 0.033241 2 6 0 -2.292542 0.042441 0.003587 3 6 0 -2.996902 1.257618 0.010861 4 6 0 -4.485579 1.334054 -0.000838 5 1 0 -0.337681 -0.885614 0.001491 6 1 0 -2.567326 -1.976689 -0.765385 7 6 0 -0.886139 0.056185 -0.000166 8 6 0 -2.277226 2.469080 0.006998 9 1 0 -4.840414 2.190562 0.607001 10 6 0 -0.884077 2.471896 -0.000059 11 6 0 -0.183713 1.259571 -0.003458 12 1 0 -2.816319 3.415106 0.012819 13 1 0 -0.340244 3.415138 -0.000816 14 1 0 0.904538 1.257707 -0.006413 15 8 0 -4.355083 -1.289340 -0.244092 16 16 0 -5.306430 -0.179353 0.598339 17 8 0 -5.037154 -0.287713 2.033511 18 1 0 -4.841555 1.518927 -1.035150 19 1 0 -2.809122 -1.794012 1.022863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505136 0.000000 3 C 2.566652 1.404575 0.000000 4 C 3.053938 2.545131 1.490684 0.000000 5 H 2.651763 2.163971 3.415404 4.704465 0.000000 6 H 1.111157 2.178006 3.353779 3.901954 2.598050 7 C 2.478945 1.406475 2.428761 3.819543 1.089860 8 C 3.838141 2.426689 1.409109 2.482975 3.875027 9 H 4.015842 3.386766 2.150419 1.108594 5.486721 10 C 4.310825 2.808209 2.436928 3.776970 3.401679 11 C 3.778694 2.434875 2.813226 4.302511 2.150709 12 H 4.725794 3.413107 2.165034 2.667845 4.963866 13 H 5.399385 3.896996 3.422406 4.638395 4.300754 14 H 4.635281 3.420276 3.901478 5.390660 2.477295 15 O 1.427124 2.467602 2.897697 2.637877 4.045099 16 S 2.668774 3.080007 2.782793 1.822968 5.054058 17 O 3.062256 3.429648 3.262175 2.659499 5.154769 18 H 3.562910 3.123532 2.136625 1.109369 5.209733 19 H 1.111911 2.162946 3.220536 3.693679 2.824254 6 7 8 9 10 6 H 0.000000 7 C 2.746730 0.000000 8 C 4.521680 2.785181 0.000000 9 H 4.941290 4.534369 2.647170 0.000000 10 C 4.817568 2.415712 1.393170 4.012515 0.000000 11 C 4.090908 1.393396 2.417813 4.787930 1.400090 12 H 5.453353 3.874031 1.088863 2.439165 2.150203 13 H 5.883559 3.403024 2.155687 4.703250 1.088789 14 H 4.805330 2.156436 3.404589 5.852432 2.161813 15 O 1.985011 3.728740 4.301889 3.615193 5.123898 16 S 3.548641 4.466840 4.066935 2.415314 5.190801 17 O 4.097134 4.635194 4.395891 2.866266 5.385062 18 H 4.179021 4.342363 2.926541 1.774192 4.200142 19 H 1.813744 2.857915 4.414617 4.491761 4.790630 11 12 13 14 15 11 C 0.000000 12 H 3.402530 0.000000 13 H 2.161245 2.476112 0.000000 14 H 1.088256 4.301106 2.490788 0.000000 15 O 4.894403 4.956371 6.189526 5.848722 0.000000 16 S 5.354895 4.411760 6.159737 6.403670 1.687253 17 O 5.486276 4.767198 6.317480 6.469413 2.579914 18 H 4.777776 2.965690 4.992721 5.843296 2.957836 19 H 4.155777 5.306143 5.854786 4.915655 2.061520 16 17 18 19 16 S 0.000000 17 O 1.464230 0.000000 18 H 2.401781 3.566355 0.000000 19 H 3.003979 2.873060 4.397927 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 0.512096 1.676596 -0.168239 2 6 0 -0.663638 0.739706 -0.095287 3 6 0 -0.561079 -0.653904 -0.237280 4 6 0 0.725786 -1.348802 -0.525783 5 1 0 -1.999410 2.400526 0.279096 6 1 0 0.327373 2.517393 -0.870810 7 6 0 -1.918824 1.320040 0.161406 8 6 0 -1.723020 -1.443312 -0.126302 9 1 0 0.769186 -2.327781 -0.007421 10 6 0 -2.962258 -0.858393 0.124857 11 6 0 -3.061877 0.530599 0.269873 12 1 0 -1.651371 -2.524367 -0.234974 13 1 0 -3.851927 -1.480188 0.210418 14 1 0 -4.027737 0.990932 0.468640 15 8 0 1.702006 1.095559 -0.700396 16 16 0 2.203414 -0.385280 -0.065946 17 8 0 2.241693 -0.308302 1.395759 18 1 0 0.795908 -1.568806 -1.610855 19 1 0 0.750648 2.083537 0.838656 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1542588 0.7354597 0.6142855 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0706714175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000956 0.001058 0.000338 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) = -0.780054186699E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013188 -0.000082022 0.000002487 2 6 0.000032587 0.000005922 -0.000081423 3 6 -0.000066158 0.000007827 0.000044749 4 6 0.000100513 0.000020812 0.000134627 5 1 -0.000000362 0.000006896 -0.000017185 6 1 -0.000000337 0.000006291 0.000018138 7 6 0.000007452 -0.000015389 -0.000014934 8 6 -0.000011931 0.000001054 0.000049983 9 1 -0.000030113 -0.000005956 -0.000116307 10 6 0.000001324 -0.000012844 -0.000011666 11 6 0.000002832 0.000012615 0.000012377 12 1 0.000009010 -0.000006724 0.000009925 13 1 -0.000001444 0.000006434 0.000010582 14 1 0.000002372 -0.000002547 -0.000015999 15 8 -0.000033099 0.000041380 0.000004435 16 16 0.000068692 -0.000034112 0.000020309 17 8 -0.000038094 0.000021551 -0.000039488 18 1 -0.000030086 -0.000025165 -0.000015280 19 1 -0.000026346 0.000053976 0.000004669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134627 RMS 0.000039145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060253 RMS 0.000020984 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -4.49D-06 DEPred=-4.04D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.3911D+00 3.2493D-01 Trust test= 1.11D+00 RLast= 1.08D-01 DXMaxT set to 8.27D-01 ITU= 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00026 0.00460 0.01826 0.01887 0.02019 Eigenvalues --- 0.02034 0.02120 0.02155 0.02172 0.02278 Eigenvalues --- 0.02377 0.05524 0.05771 0.07055 0.07489 Eigenvalues --- 0.09359 0.10129 0.12100 0.12315 0.12690 Eigenvalues --- 0.13708 0.15929 0.16000 0.16020 0.16125 Eigenvalues --- 0.19898 0.21574 0.21990 0.22337 0.23425 Eigenvalues --- 0.24712 0.25974 0.31055 0.33655 0.33691 Eigenvalues --- 0.33780 0.33915 0.37167 0.37419 0.37606 Eigenvalues --- 0.39404 0.39922 0.40596 0.42523 0.43784 Eigenvalues --- 0.46875 0.48450 0.49299 0.51394 0.63631 Eigenvalues --- 0.69358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.80300955D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.44322 -2.89169 -0.56824 3.94149 -1.92479 Iteration 1 RMS(Cart)= 0.01043955 RMS(Int)= 0.00006381 Iteration 2 RMS(Cart)= 0.00007850 RMS(Int)= 0.00000574 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84429 0.00002 0.00034 -0.00008 0.00027 2.84457 R2 2.09978 -0.00002 -0.00012 -0.00002 -0.00014 2.09964 R3 2.69687 0.00000 0.00047 -0.00016 0.00031 2.69718 R4 2.10121 -0.00002 -0.00049 0.00024 -0.00025 2.10096 R5 2.65426 0.00002 -0.00008 0.00012 0.00005 2.65431 R6 2.65785 0.00001 0.00006 0.00001 0.00008 2.65793 R7 2.81698 -0.00004 -0.00022 -0.00009 -0.00031 2.81667 R8 2.66283 -0.00001 0.00001 -0.00014 -0.00013 2.66270 R9 2.09494 -0.00006 -0.00082 0.00002 -0.00080 2.09414 R10 3.44491 -0.00002 0.00010 -0.00004 0.00005 3.44496 R11 2.09640 0.00002 0.00009 0.00007 0.00017 2.09657 R12 2.05954 -0.00001 -0.00004 0.00000 -0.00004 2.05950 R13 2.63314 0.00001 -0.00013 0.00011 -0.00002 2.63311 R14 2.63271 0.00000 -0.00007 0.00007 0.00000 2.63271 R15 2.05765 -0.00001 -0.00010 0.00002 -0.00008 2.05757 R16 2.64579 0.00000 0.00017 -0.00013 0.00004 2.64583 R17 2.05751 0.00000 0.00004 -0.00002 0.00002 2.05754 R18 2.05651 0.00000 0.00005 -0.00002 0.00002 2.05653 R19 3.18845 -0.00004 -0.00015 0.00010 -0.00006 3.18839 R20 2.76699 -0.00005 -0.00060 0.00016 -0.00044 2.76655 A1 1.95174 0.00001 -0.00052 0.00029 -0.00024 1.95149 A2 1.99979 -0.00001 0.00136 0.00013 0.00152 2.00131 A3 1.92998 -0.00003 -0.00085 -0.00004 -0.00090 1.92908 A4 1.78331 0.00000 -0.00011 0.00011 -0.00001 1.78330 A5 1.90848 0.00002 0.00154 -0.00050 0.00105 1.90953 A6 1.88367 0.00000 -0.00132 -0.00002 -0.00135 1.88233 A7 2.15996 -0.00002 0.00026 -0.00001 0.00026 2.16022 A8 2.03659 0.00001 -0.00027 0.00006 -0.00022 2.03637 A9 2.08634 0.00001 -0.00003 -0.00004 -0.00008 2.08626 A10 2.14733 0.00001 -0.00134 -0.00019 -0.00152 2.14581 A11 2.08022 -0.00001 0.00026 -0.00001 0.00025 2.08047 A12 2.05549 0.00000 0.00106 0.00020 0.00125 2.05674 A13 1.93367 0.00004 0.00210 0.00019 0.00230 1.93597 A14 1.98726 0.00001 -0.00308 -0.00001 -0.00309 1.98417 A15 1.91379 0.00000 0.00016 -0.00028 -0.00012 1.91367 A16 1.89343 0.00000 0.00182 0.00007 0.00189 1.89533 A17 1.85432 -0.00003 -0.00038 -0.00005 -0.00043 1.85390 A18 1.87581 -0.00002 -0.00053 0.00006 -0.00047 1.87534 A19 2.08836 0.00001 -0.00009 0.00011 0.00002 2.08838 A20 2.10893 -0.00001 -0.00013 0.00001 -0.00011 2.10881 A21 2.08590 0.00000 0.00022 -0.00012 0.00010 2.08599 A22 2.10886 0.00000 -0.00027 0.00005 -0.00021 2.10865 A23 2.08757 0.00000 0.00011 -0.00003 0.00008 2.08766 A24 2.08675 -0.00001 0.00016 -0.00002 0.00013 2.08688 A25 2.09264 0.00001 0.00008 0.00000 0.00008 2.09272 A26 2.09582 -0.00001 -0.00003 0.00001 -0.00002 2.09580 A27 2.09472 0.00000 -0.00005 -0.00001 -0.00006 2.09466 A28 2.08937 0.00000 0.00010 -0.00001 0.00009 2.08945 A29 2.09744 0.00000 -0.00002 0.00001 0.00000 2.09744 A30 2.09638 0.00000 -0.00008 0.00000 -0.00008 2.09629 A31 2.05431 0.00002 0.00160 -0.00002 0.00161 2.05592 A32 1.69931 0.00000 -0.00238 -0.00016 -0.00253 1.69678 A33 1.87632 -0.00001 0.00108 0.00011 0.00119 1.87750 A34 1.91453 0.00004 0.00184 -0.00015 0.00168 1.91621 D1 2.26268 0.00002 -0.01020 0.00044 -0.00976 2.25292 D2 -0.90523 0.00001 -0.01198 0.00035 -0.01163 -0.91686 D3 0.24403 0.00001 -0.01060 0.00001 -0.01059 0.23344 D4 -2.92388 0.00001 -0.01238 -0.00008 -0.01246 -2.93634 D5 -1.88923 0.00003 -0.00920 -0.00002 -0.00922 -1.89846 D6 1.22604 0.00003 -0.01098 -0.00011 -0.01109 1.21495 D7 -0.85923 0.00001 0.01141 0.00021 0.01161 -0.84762 D8 -2.97330 0.00000 0.01140 -0.00029 0.01111 -2.96219 D9 1.29900 -0.00003 0.01024 0.00022 0.01046 1.30946 D10 -0.03989 -0.00004 -0.00576 -0.00063 -0.00638 -0.04627 D11 3.12046 -0.00002 -0.00453 -0.00041 -0.00494 3.11552 D12 3.12873 -0.00003 -0.00393 -0.00053 -0.00446 3.12427 D13 0.00590 -0.00002 -0.00270 -0.00032 -0.00302 0.00288 D14 0.01744 0.00002 0.00274 0.00056 0.00329 0.02074 D15 -3.12204 0.00002 0.00313 0.00011 0.00324 -3.11880 D16 3.13388 0.00001 0.00104 0.00047 0.00151 3.13540 D17 -0.00560 0.00001 0.00144 0.00003 0.00146 -0.00414 D18 2.52245 0.00006 0.02030 0.00122 0.02152 2.54397 D19 0.38264 0.00002 0.01854 0.00098 0.01953 0.40217 D20 -1.71945 0.00004 0.02118 0.00111 0.02229 -1.69716 D21 -0.63765 0.00005 0.01908 0.00101 0.02009 -0.61757 D22 -2.77746 0.00001 0.01732 0.00077 0.01810 -2.75936 D23 1.40363 0.00003 0.01996 0.00090 0.02086 1.42449 D24 -0.00320 0.00001 0.00195 0.00038 0.00232 -0.00088 D25 -3.14135 0.00001 0.00193 -0.00003 0.00190 -3.13945 D26 -3.12702 0.00002 0.00313 0.00058 0.00371 -3.12330 D27 0.01802 0.00002 0.00312 0.00017 0.00329 0.02132 D28 -0.78007 0.00001 -0.01478 -0.00067 -0.01546 -0.79553 D29 1.19904 0.00004 -0.01345 -0.00087 -0.01432 1.18472 D30 -2.94180 -0.00005 -0.01674 -0.00097 -0.01771 -2.95951 D31 -0.96269 -0.00002 -0.01540 -0.00117 -0.01657 -0.97926 D32 1.34321 -0.00001 -0.01694 -0.00098 -0.01792 1.32529 D33 -2.96087 0.00003 -0.01560 -0.00118 -0.01678 -2.97765 D34 0.00245 0.00000 0.00065 0.00022 0.00087 0.00331 D35 -3.14152 0.00001 0.00034 0.00031 0.00064 -3.14088 D36 -3.13704 0.00000 0.00104 -0.00022 0.00082 -3.13622 D37 0.00218 0.00000 0.00074 -0.00014 0.00060 0.00277 D38 0.00006 0.00000 0.00013 -0.00013 0.00000 0.00005 D39 -3.13929 0.00000 0.00012 -0.00025 -0.00013 -3.13942 D40 3.13821 0.00001 0.00014 0.00027 0.00042 3.13862 D41 -0.00114 0.00000 0.00014 0.00015 0.00029 -0.00085 D42 0.00034 -0.00001 -0.00143 -0.00017 -0.00160 -0.00126 D43 -3.13888 -0.00001 -0.00112 -0.00025 -0.00137 -3.14025 D44 3.13969 -0.00001 -0.00142 -0.00005 -0.00147 3.13822 D45 0.00048 -0.00001 -0.00112 -0.00013 -0.00125 -0.00078 D46 1.06405 -0.00002 0.00078 0.00006 0.00085 1.06489 D47 -0.88402 -0.00002 0.00011 0.00006 0.00017 -0.88385 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.045450 0.001800 NO RMS Displacement 0.010447 0.001200 NO Predicted change in Energy=-2.005289D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956479 -1.308927 0.029596 2 6 0 -2.293726 0.042289 0.000603 3 6 0 -2.997807 1.257642 0.009920 4 6 0 -4.486347 1.332267 -0.008044 5 1 0 -0.338974 -0.886057 -0.003712 6 1 0 -2.576404 -1.972558 -0.776408 7 6 0 -0.887279 0.055806 -0.002355 8 6 0 -2.278148 2.469039 0.012588 9 1 0 -4.846351 2.197809 0.582950 10 6 0 -0.884992 2.471569 0.007167 11 6 0 -0.184791 1.259147 -0.001109 12 1 0 -2.817140 3.415045 0.021828 13 1 0 -0.340960 3.414702 0.011356 14 1 0 0.903471 1.257229 -0.004098 15 8 0 -4.359362 -1.290030 -0.232534 16 16 0 -5.302676 -0.175074 0.612306 17 8 0 -5.020727 -0.272471 2.045589 18 1 0 -4.838987 1.498088 -1.046816 19 1 0 -2.800589 -1.798549 1.015507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505280 0.000000 3 C 2.566977 1.404599 0.000000 4 C 3.052510 2.543954 1.490518 0.000000 5 H 2.651652 2.164001 3.415409 4.703369 0.000000 6 H 1.111082 2.177903 3.351131 3.893601 2.604541 7 C 2.478933 1.406516 2.428762 3.818727 1.089838 8 C 3.838418 2.426829 1.409042 2.483711 3.875220 9 H 4.021817 3.391354 2.151602 1.108169 5.492799 10 C 4.310883 2.808198 2.436722 3.777300 3.401751 11 C 3.778651 2.434821 2.813038 4.302183 2.150740 12 H 4.726033 3.413194 2.164987 2.669290 4.964014 13 H 5.399439 3.896996 3.422243 4.639089 4.300786 14 H 4.635246 3.420259 3.901303 5.390342 2.477368 15 O 1.427288 2.469064 2.898836 2.634950 4.047106 16 S 2.670172 3.078182 2.779922 1.822994 5.052060 17 O 3.065876 3.423095 3.252292 2.660480 5.147323 18 H 3.547088 3.113646 2.136458 1.109459 5.198301 19 H 1.111778 2.162319 3.223415 3.700195 2.816202 6 7 8 9 10 6 H 0.000000 7 C 2.750738 0.000000 8 C 4.520979 2.785396 0.000000 9 H 4.938873 4.539274 2.644720 0.000000 10 C 4.819245 2.415783 1.393168 4.012335 0.000000 11 C 4.094486 1.393384 2.417885 4.790861 1.400113 12 H 5.451733 3.874201 1.088818 2.431916 2.150245 13 H 5.885605 3.403062 2.155685 4.701712 1.088801 14 H 4.810147 2.156434 3.404623 5.855746 2.161793 15 O 1.985090 3.730900 4.303735 3.614857 5.126239 16 S 3.548526 4.463950 4.061867 2.416541 5.185253 17 O 4.102277 4.624634 4.378437 2.876109 5.365559 18 H 4.151842 4.334406 2.936491 1.773640 4.206260 19 H 1.814248 2.852267 4.414872 4.510335 4.787501 11 12 13 14 15 11 C 0.000000 12 H 3.402599 0.000000 13 H 2.161240 2.476202 0.000000 14 H 1.088268 4.301138 2.490689 0.000000 15 O 4.896826 4.957911 6.192054 5.851335 0.000000 16 S 5.350329 4.406303 6.153557 6.399040 1.687224 17 O 5.470019 4.748597 6.295520 6.452700 2.581217 18 H 4.776205 2.984056 5.002538 5.841327 2.943926 19 H 4.150350 5.307469 5.851160 4.908914 2.060575 16 17 18 19 16 S 0.000000 17 O 1.463995 0.000000 18 H 2.401492 3.568035 0.000000 19 H 3.009765 2.884268 4.390451 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 0.512514 1.678997 -0.172050 2 6 0 -0.662506 0.740924 -0.099856 3 6 0 -0.559207 -0.652445 -0.243906 4 6 0 0.727429 -1.343392 -0.541908 5 1 0 -1.999063 2.400236 0.278562 6 1 0 0.330382 2.515057 -0.880806 7 6 0 -1.917594 1.319861 0.160670 8 6 0 -1.719421 -1.443491 -0.127510 9 1 0 0.769996 -2.332529 -0.044076 10 6 0 -2.958374 -0.859987 0.128296 11 6 0 -3.059323 0.529007 0.272591 12 1 0 -1.646728 -2.524450 -0.235987 13 1 0 -3.846881 -1.482888 0.217944 14 1 0 -4.025251 0.988205 0.473705 15 8 0 1.707578 1.097816 -0.692820 16 16 0 2.201744 -0.385857 -0.059387 17 8 0 2.225299 -0.317438 1.402819 18 1 0 0.801022 -1.541214 -1.631104 19 1 0 0.744498 2.091435 0.833997 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489245 0.7369064 0.6156115 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1230380630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001308 0.000633 0.000055 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) = -0.780080132019E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092957 0.000077436 -0.000072517 2 6 0.000060298 -0.000055633 -0.000015063 3 6 -0.000040198 0.000077011 0.000011569 4 6 0.000070728 -0.000036001 0.000051558 5 1 0.000005104 0.000004762 -0.000001618 6 1 0.000014875 -0.000024205 0.000025380 7 6 -0.000060155 -0.000028394 -0.000017748 8 6 -0.000024298 -0.000035402 0.000004445 9 1 -0.000020630 0.000013678 -0.000022378 10 6 0.000037824 -0.000013126 -0.000004706 11 6 0.000009217 0.000042820 0.000006376 12 1 -0.000000517 0.000007778 0.000006730 13 1 -0.000003779 0.000002385 0.000005770 14 1 -0.000002191 -0.000005201 -0.000002599 15 8 0.000062113 -0.000006729 0.000019678 16 16 -0.000003969 0.000001705 -0.000019825 17 8 -0.000007586 0.000001211 0.000015988 18 1 -0.000018263 0.000002537 -0.000023660 19 1 0.000014382 -0.000026633 0.000032619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092957 RMS 0.000033610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062880 RMS 0.000013833 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.59D-06 DEPred=-2.01D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 1.3911D+00 2.2096D-01 Trust test= 1.29D+00 RLast= 7.37D-02 DXMaxT set to 8.27D-01 ITU= 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00040 0.00358 0.01340 0.01829 0.01890 Eigenvalues --- 0.02032 0.02034 0.02130 0.02155 0.02201 Eigenvalues --- 0.02294 0.05121 0.05499 0.06842 0.07450 Eigenvalues --- 0.07984 0.10068 0.12052 0.12267 0.12563 Eigenvalues --- 0.13567 0.15831 0.16000 0.16020 0.16127 Eigenvalues --- 0.19835 0.21509 0.21983 0.22311 0.23396 Eigenvalues --- 0.24664 0.25407 0.31050 0.33657 0.33691 Eigenvalues --- 0.33739 0.33908 0.37018 0.37245 0.37550 Eigenvalues --- 0.39068 0.39746 0.40278 0.42574 0.43629 Eigenvalues --- 0.46948 0.48451 0.49413 0.51609 0.63120 Eigenvalues --- 0.69476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.35321040D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40232 -0.62587 -0.11487 0.80573 -0.46732 Iteration 1 RMS(Cart)= 0.00124690 RMS(Int)= 0.00001115 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00001114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84457 -0.00001 0.00009 -0.00009 0.00000 2.84456 R2 2.09964 0.00000 -0.00003 -0.00001 -0.00005 2.09960 R3 2.69718 -0.00006 -0.00006 -0.00008 -0.00014 2.69704 R4 2.10096 0.00004 0.00000 0.00013 0.00013 2.10108 R5 2.65431 0.00004 0.00005 0.00009 0.00014 2.65445 R6 2.65793 -0.00004 -0.00003 -0.00011 -0.00014 2.65779 R7 2.81667 -0.00002 -0.00016 0.00003 -0.00012 2.81655 R8 2.66270 -0.00002 -0.00003 -0.00005 -0.00007 2.66263 R9 2.09414 0.00001 -0.00003 -0.00001 -0.00003 2.09410 R10 3.44496 0.00000 -0.00006 -0.00001 -0.00006 3.44490 R11 2.09657 0.00003 0.00015 0.00003 0.00018 2.09675 R12 2.05950 0.00000 0.00000 -0.00001 -0.00001 2.05948 R13 2.63311 0.00003 0.00003 0.00006 0.00008 2.63320 R14 2.63271 0.00002 0.00001 0.00006 0.00007 2.63278 R15 2.05757 0.00001 0.00001 0.00001 0.00002 2.05759 R16 2.64583 -0.00002 -0.00002 -0.00003 -0.00006 2.64577 R17 2.05754 0.00000 0.00001 0.00000 0.00001 2.05754 R18 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R19 3.18839 0.00000 -0.00007 0.00014 0.00006 3.18845 R20 2.76655 0.00001 -0.00011 0.00008 -0.00003 2.76652 A1 1.95149 0.00001 0.00008 0.00017 0.00024 1.95173 A2 2.00131 0.00001 0.00007 -0.00005 0.00005 2.00136 A3 1.92908 -0.00001 -0.00025 -0.00002 -0.00027 1.92881 A4 1.78330 0.00000 0.00012 0.00006 0.00018 1.78348 A5 1.90953 -0.00002 0.00004 -0.00026 -0.00022 1.90931 A6 1.88233 0.00000 -0.00004 0.00008 0.00004 1.88236 A7 2.16022 0.00000 -0.00013 -0.00004 -0.00014 2.16008 A8 2.03637 0.00000 0.00007 0.00004 0.00009 2.03645 A9 2.08626 0.00000 0.00004 -0.00001 0.00003 2.08630 A10 2.14581 -0.00002 -0.00010 -0.00005 -0.00011 2.14569 A11 2.08047 -0.00001 -0.00005 0.00001 -0.00005 2.08042 A12 2.05674 0.00002 0.00015 0.00004 0.00015 2.05690 A13 1.93597 0.00001 0.00033 0.00003 0.00035 1.93632 A14 1.98417 0.00001 0.00013 0.00005 0.00023 1.98440 A15 1.91367 0.00000 -0.00002 -0.00010 -0.00014 1.91353 A16 1.89533 -0.00001 0.00019 0.00002 0.00019 1.89552 A17 1.85390 -0.00001 -0.00039 0.00001 -0.00037 1.85352 A18 1.87534 -0.00001 -0.00031 -0.00001 -0.00032 1.87502 A19 2.08838 0.00001 0.00002 0.00003 0.00005 2.08843 A20 2.10881 0.00000 -0.00001 0.00001 0.00000 2.10881 A21 2.08599 -0.00001 -0.00001 -0.00005 -0.00006 2.08594 A22 2.10865 0.00000 0.00003 -0.00001 0.00002 2.10867 A23 2.08766 0.00000 -0.00003 0.00005 0.00002 2.08767 A24 2.08688 -0.00001 0.00000 -0.00004 -0.00004 2.08683 A25 2.09272 0.00000 0.00001 -0.00001 0.00000 2.09272 A26 2.09580 0.00000 0.00000 -0.00004 -0.00004 2.09576 A27 2.09466 0.00001 -0.00001 0.00005 0.00004 2.09471 A28 2.08945 0.00000 -0.00001 0.00001 0.00000 2.08945 A29 2.09744 -0.00001 0.00001 -0.00006 -0.00004 2.09740 A30 2.09629 0.00001 0.00000 0.00005 0.00005 2.09634 A31 2.05592 0.00001 0.00027 -0.00024 0.00004 2.05597 A32 1.69678 0.00000 0.00006 -0.00008 0.00002 1.69680 A33 1.87750 0.00000 -0.00003 0.00008 0.00006 1.87756 A34 1.91621 0.00001 0.00039 -0.00024 0.00014 1.91635 D1 2.25292 0.00002 0.00151 0.00097 0.00248 2.25541 D2 -0.91686 0.00002 0.00094 0.00082 0.00177 -0.91509 D3 0.23344 0.00000 0.00125 0.00080 0.00205 0.23550 D4 -2.93634 0.00000 0.00068 0.00065 0.00134 -2.93500 D5 -1.89846 0.00000 0.00144 0.00074 0.00218 -1.89628 D6 1.21495 0.00000 0.00087 0.00059 0.00146 1.21641 D7 -0.84762 0.00000 0.00010 -0.00079 -0.00071 -0.84832 D8 -2.96219 -0.00002 -0.00012 -0.00102 -0.00114 -2.96333 D9 1.30946 0.00000 -0.00020 -0.00079 -0.00099 1.30847 D10 -0.04627 -0.00001 -0.00194 -0.00032 -0.00226 -0.04853 D11 3.11552 -0.00001 -0.00156 -0.00024 -0.00179 3.11373 D12 3.12427 -0.00001 -0.00135 -0.00017 -0.00153 3.12275 D13 0.00288 0.00000 -0.00098 -0.00009 -0.00106 0.00182 D14 0.02074 0.00000 0.00116 0.00006 0.00121 0.02195 D15 -3.11880 0.00001 0.00111 0.00034 0.00145 -3.11735 D16 3.13540 0.00000 0.00061 -0.00008 0.00052 3.13592 D17 -0.00414 0.00001 0.00056 0.00020 0.00076 -0.00337 D18 2.54397 0.00002 0.00170 0.00003 0.00174 2.54570 D19 0.40217 0.00001 0.00110 -0.00006 0.00105 0.40322 D20 -1.69716 0.00001 0.00141 -0.00001 0.00140 -1.69576 D21 -0.61757 0.00002 0.00133 -0.00006 0.00127 -0.61629 D22 -2.75936 0.00000 0.00072 -0.00015 0.00058 -2.75878 D23 1.42449 0.00001 0.00104 -0.00009 0.00094 1.42543 D24 -0.00088 0.00000 0.00067 -0.00008 0.00059 -0.00029 D25 -3.13945 0.00000 0.00053 0.00018 0.00071 -3.13873 D26 -3.12330 0.00000 0.00104 0.00001 0.00104 -3.12226 D27 0.02132 0.00001 0.00090 0.00026 0.00116 0.02247 D28 -0.79553 0.00001 0.00016 0.00003 0.00018 -0.79535 D29 1.18472 0.00001 0.00060 -0.00025 0.00035 1.18508 D30 -2.95951 -0.00001 -0.00051 -0.00006 -0.00058 -2.96009 D31 -0.97926 -0.00001 -0.00007 -0.00034 -0.00040 -0.97966 D32 1.32529 0.00001 0.00001 -0.00008 -0.00008 1.32521 D33 -2.97765 0.00001 0.00044 -0.00035 0.00010 -2.97755 D34 0.00331 0.00000 0.00018 -0.00015 0.00003 0.00334 D35 -3.14088 0.00000 0.00018 -0.00021 -0.00003 -3.14091 D36 -3.13622 0.00000 0.00013 0.00013 0.00026 -3.13596 D37 0.00277 0.00000 0.00013 0.00007 0.00021 0.00298 D38 0.00005 0.00000 0.00006 0.00013 0.00019 0.00025 D39 -3.13942 0.00000 0.00002 0.00021 0.00023 -3.13919 D40 3.13862 0.00000 0.00020 -0.00013 0.00007 3.13870 D41 -0.00085 0.00000 0.00015 -0.00005 0.00011 -0.00074 D42 -0.00126 0.00000 -0.00049 -0.00001 -0.00051 -0.00176 D43 -3.14025 0.00000 -0.00049 0.00004 -0.00045 -3.14070 D44 3.13822 0.00000 -0.00044 -0.00009 -0.00054 3.13768 D45 -0.00078 0.00000 -0.00044 -0.00004 -0.00048 -0.00126 D46 1.06489 -0.00001 -0.00079 0.00037 -0.00039 1.06450 D47 -0.88385 -0.00001 -0.00089 0.00039 -0.00050 -0.88435 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004875 0.001800 NO RMS Displacement 0.001247 0.001200 NO Predicted change in Energy=-6.397671D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956397 -1.308860 0.030437 2 6 0 -2.293564 0.042288 0.000185 3 6 0 -2.997724 1.257678 0.010221 4 6 0 -4.486202 1.332104 -0.008471 5 1 0 -0.338840 -0.886008 -0.006292 6 1 0 -2.575868 -1.973755 -0.774275 7 6 0 -0.887196 0.055817 -0.003878 8 6 0 -2.278066 2.469027 0.013791 9 1 0 -4.846935 2.197986 0.581545 10 6 0 -0.884876 2.471576 0.007842 11 6 0 -0.184690 1.259196 -0.002111 12 1 0 -2.817027 3.415051 0.024267 13 1 0 -0.340885 3.414732 0.012953 14 1 0 0.903567 1.257241 -0.005937 15 8 0 -4.359096 -1.290266 -0.232285 16 16 0 -5.302992 -0.175051 0.611627 17 8 0 -5.022320 -0.272064 2.045172 18 1 0 -4.838268 1.497374 -1.047626 19 1 0 -2.800889 -1.797101 1.017169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505278 0.000000 3 C 2.566950 1.404676 0.000000 4 C 3.052296 2.543887 1.490455 0.000000 5 H 2.651746 2.163960 3.415454 4.703258 0.000000 6 H 1.111058 2.178053 3.351948 3.894167 2.603322 7 C 2.478934 1.406439 2.428785 3.818609 1.089832 8 C 3.838339 2.426827 1.409003 2.483738 3.875211 9 H 4.021918 3.391860 2.151783 1.108151 5.493586 10 C 4.310848 2.808185 2.436736 3.777328 3.401724 11 C 3.778668 2.434795 2.813062 4.302135 2.150740 12 H 4.725970 3.413227 2.164973 2.669435 4.964015 13 H 5.399401 3.896986 3.422234 4.639122 4.300784 14 H 4.635247 3.420204 3.901324 5.390289 2.477315 15 O 1.427212 2.469041 2.898993 2.634972 4.046845 16 S 2.670171 3.078595 2.780047 1.822960 5.052730 17 O 3.066291 3.424456 3.252710 2.660494 5.149798 18 H 3.546634 3.112989 2.136375 1.109553 5.197089 19 H 1.111845 2.162172 3.222477 3.699208 2.817668 6 7 8 9 10 6 H 0.000000 7 C 2.750325 0.000000 8 C 4.521952 2.785393 0.000000 9 H 4.939577 4.539949 2.644787 0.000000 10 C 4.819972 2.415789 1.393205 4.012717 0.000000 11 C 4.094624 1.393428 2.417885 4.791504 1.400081 12 H 5.452986 3.874208 1.088829 2.431529 2.150260 13 H 5.886482 3.403094 2.155697 4.701941 1.088805 14 H 4.810005 2.156445 3.404645 5.856484 2.161789 15 O 1.985148 3.730710 4.303896 3.614998 5.126336 16 S 3.548699 4.464459 4.061863 2.416650 5.185454 17 O 4.102458 4.626593 4.378472 2.876475 5.366257 18 H 4.152338 4.333413 2.936894 1.773452 4.206232 19 H 1.814142 2.852729 4.413611 4.509633 4.786591 11 12 13 14 15 11 C 0.000000 12 H 3.402588 0.000000 13 H 2.161240 2.476167 0.000000 14 H 1.088265 4.301148 2.490741 0.000000 15 O 4.896775 4.958205 6.192186 5.851209 0.000000 16 S 5.350772 4.406114 6.153654 6.399548 1.687256 17 O 5.471635 4.747862 6.295889 6.454607 2.581359 18 H 4.775523 2.985273 5.002753 5.840501 2.943692 19 H 4.150227 5.305906 5.850067 4.909047 2.060588 16 17 18 19 16 S 0.000000 17 O 1.463981 0.000000 18 H 2.401270 3.567939 0.000000 19 H 3.009323 2.883970 4.389517 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 0.512265 1.679069 -0.170397 2 6 0 -0.662879 0.741031 -0.099805 3 6 0 -0.559222 -0.652406 -0.243687 4 6 0 0.727423 -1.342796 -0.542619 5 1 0 -2.000010 2.400176 0.277079 6 1 0 0.330389 2.516580 -0.877466 7 6 0 -1.918163 1.319768 0.159810 8 6 0 -1.719168 -1.443692 -0.126729 9 1 0 0.770452 -2.332633 -0.046262 10 6 0 -2.958327 -0.860400 0.128757 11 6 0 -3.059739 0.528645 0.271922 12 1 0 -1.646166 -2.524723 -0.234392 13 1 0 -3.846579 -1.483579 0.219046 14 1 0 -4.025846 0.987753 0.472365 15 8 0 1.707288 1.098650 -0.691901 16 16 0 2.201890 -0.385586 -0.060041 17 8 0 2.226413 -0.318622 1.402201 18 1 0 0.800733 -1.539421 -1.632148 19 1 0 0.744050 2.089674 0.836519 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1491843 0.7368203 0.6154922 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1176938258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000199 -0.000034 -0.000056 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082404452E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050307 0.000056390 -0.000036860 2 6 0.000007784 -0.000029375 -0.000003660 3 6 0.000000428 0.000043414 0.000005227 4 6 0.000012815 -0.000014664 -0.000001441 5 1 0.000006462 0.000000689 -0.000003026 6 1 0.000005886 -0.000016104 0.000009584 7 6 -0.000025451 -0.000016557 0.000004556 8 6 -0.000028643 -0.000024929 0.000005815 9 1 -0.000003544 0.000004682 0.000002134 10 6 0.000032560 -0.000014045 -0.000000960 11 6 0.000004970 0.000037334 -0.000000521 12 1 0.000001211 0.000003580 -0.000001902 13 1 -0.000003745 -0.000000307 -0.000000630 14 1 -0.000001341 -0.000003470 -0.000000741 15 8 0.000030409 0.000000676 0.000009568 16 16 -0.000005111 -0.000002399 -0.000013172 17 8 0.000003646 -0.000003977 0.000015841 18 1 0.000000785 0.000001228 -0.000008209 19 1 0.000011184 -0.000022167 0.000018397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056390 RMS 0.000017989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033596 RMS 0.000007391 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.27D-07 DEPred=-6.40D-08 R= 3.55D+00 Trust test= 3.55D+00 RLast= 7.52D-03 DXMaxT set to 8.27D-01 ITU= 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00032 0.00400 0.01132 0.01828 0.01892 Eigenvalues --- 0.02030 0.02035 0.02151 0.02158 0.02199 Eigenvalues --- 0.02295 0.04923 0.05602 0.06677 0.06894 Eigenvalues --- 0.07815 0.10134 0.11892 0.12302 0.12605 Eigenvalues --- 0.13645 0.15717 0.16000 0.16004 0.16128 Eigenvalues --- 0.19713 0.21291 0.21985 0.22290 0.23134 Eigenvalues --- 0.24705 0.25342 0.31344 0.33647 0.33691 Eigenvalues --- 0.33698 0.33908 0.36534 0.37051 0.37433 Eigenvalues --- 0.38979 0.39244 0.40100 0.41294 0.43622 Eigenvalues --- 0.46846 0.48453 0.49175 0.50682 0.62625 Eigenvalues --- 0.69501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.03143407D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.44583 -0.31335 -0.35373 0.72304 -0.50179 Iteration 1 RMS(Cart)= 0.00107505 RMS(Int)= 0.00000975 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84456 -0.00001 -0.00001 -0.00003 -0.00004 2.84452 R2 2.09960 0.00000 0.00001 0.00001 0.00002 2.09961 R3 2.69704 -0.00003 -0.00011 -0.00001 -0.00012 2.69691 R4 2.10108 0.00003 0.00011 0.00003 0.00014 2.10122 R5 2.65445 0.00001 0.00011 -0.00002 0.00008 2.65453 R6 2.65779 -0.00001 -0.00006 0.00000 -0.00006 2.65773 R7 2.81655 -0.00001 -0.00008 0.00002 -0.00005 2.81650 R8 2.66263 -0.00002 -0.00009 -0.00001 -0.00011 2.66252 R9 2.09410 0.00001 -0.00001 -0.00002 -0.00002 2.09408 R10 3.44490 0.00000 -0.00003 0.00002 -0.00001 3.44489 R11 2.09675 0.00001 0.00007 -0.00001 0.00006 2.09681 R12 2.05948 0.00000 0.00000 0.00001 0.00001 2.05949 R13 2.63320 0.00002 0.00005 0.00003 0.00009 2.63328 R14 2.63278 0.00002 0.00004 0.00004 0.00008 2.63285 R15 2.05759 0.00000 0.00002 0.00000 0.00001 2.05760 R16 2.64577 -0.00002 -0.00005 -0.00003 -0.00007 2.64570 R17 2.05754 0.00000 -0.00001 0.00000 -0.00001 2.05753 R18 2.05652 0.00000 -0.00001 0.00000 -0.00001 2.05652 R19 3.18845 -0.00001 0.00011 -0.00006 0.00006 3.18851 R20 2.76652 0.00002 -0.00001 0.00001 0.00000 2.76653 A1 1.95173 0.00001 0.00002 0.00004 0.00007 1.95181 A2 2.00136 0.00001 0.00031 -0.00002 0.00026 2.00162 A3 1.92881 0.00000 -0.00008 0.00000 -0.00008 1.92873 A4 1.78348 0.00000 0.00008 -0.00001 0.00008 1.78356 A5 1.90931 -0.00001 -0.00024 -0.00005 -0.00029 1.90902 A6 1.88236 0.00000 -0.00010 0.00003 -0.00006 1.88230 A7 2.16008 0.00000 0.00004 -0.00001 0.00000 2.16008 A8 2.03645 0.00000 -0.00002 0.00002 0.00002 2.03648 A9 2.08630 0.00000 -0.00002 -0.00001 -0.00003 2.08627 A10 2.14569 -0.00001 -0.00023 -0.00001 -0.00027 2.14543 A11 2.08042 0.00000 0.00001 0.00001 0.00003 2.08045 A12 2.05690 0.00001 0.00022 -0.00001 0.00023 2.05713 A13 1.93632 0.00000 0.00025 -0.00004 0.00022 1.93654 A14 1.98440 0.00000 -0.00024 0.00000 -0.00027 1.98413 A15 1.91353 0.00000 -0.00005 -0.00001 -0.00005 1.91349 A16 1.89552 0.00000 0.00013 -0.00002 0.00013 1.89564 A17 1.85352 0.00000 -0.00009 0.00005 -0.00004 1.85348 A18 1.87502 0.00000 -0.00001 0.00002 0.00002 1.87504 A19 2.08843 0.00001 0.00005 0.00001 0.00007 2.08850 A20 2.10881 0.00000 0.00000 0.00001 0.00000 2.10882 A21 2.08594 -0.00001 -0.00005 -0.00002 -0.00007 2.08587 A22 2.10867 0.00000 0.00001 0.00000 0.00000 2.10867 A23 2.08767 0.00000 0.00000 0.00003 0.00003 2.08770 A24 2.08683 0.00000 -0.00001 -0.00003 -0.00003 2.08680 A25 2.09272 0.00000 -0.00001 -0.00001 -0.00001 2.09271 A26 2.09576 0.00000 -0.00001 -0.00002 -0.00003 2.09573 A27 2.09471 0.00000 0.00002 0.00002 0.00004 2.09475 A28 2.08945 0.00000 0.00001 0.00000 0.00000 2.08945 A29 2.09740 0.00000 -0.00003 -0.00002 -0.00004 2.09735 A30 2.09634 0.00000 0.00002 0.00002 0.00004 2.09638 A31 2.05597 0.00000 0.00014 -0.00003 0.00008 2.05605 A32 1.69680 0.00000 -0.00027 -0.00002 -0.00032 1.69648 A33 1.87756 0.00000 0.00017 0.00000 0.00016 1.87772 A34 1.91635 0.00000 0.00007 -0.00001 0.00007 1.91642 D1 2.25541 0.00001 -0.00102 0.00020 -0.00082 2.25459 D2 -0.91509 0.00001 -0.00113 0.00015 -0.00098 -0.91607 D3 0.23550 0.00000 -0.00135 0.00020 -0.00115 0.23435 D4 -2.93500 0.00000 -0.00146 0.00014 -0.00132 -2.93632 D5 -1.89628 -0.00001 -0.00137 0.00018 -0.00119 -1.89747 D6 1.21641 -0.00001 -0.00149 0.00012 -0.00136 1.21505 D7 -0.84832 0.00000 0.00135 -0.00018 0.00118 -0.84715 D8 -2.96333 -0.00001 0.00110 -0.00022 0.00089 -2.96244 D9 1.30847 0.00001 0.00138 -0.00017 0.00121 1.30968 D10 -0.04853 0.00000 -0.00044 -0.00013 -0.00057 -0.04910 D11 3.11373 0.00000 -0.00034 -0.00003 -0.00038 3.11335 D12 3.12275 0.00000 -0.00033 -0.00007 -0.00040 3.12235 D13 0.00182 0.00000 -0.00023 0.00002 -0.00021 0.00161 D14 0.02195 0.00000 0.00023 0.00008 0.00031 0.02226 D15 -3.11735 0.00000 0.00022 0.00001 0.00024 -3.11711 D16 3.13592 0.00000 0.00013 0.00002 0.00015 3.13607 D17 -0.00337 0.00000 0.00012 -0.00004 0.00008 -0.00330 D18 2.54570 0.00000 0.00224 -0.00005 0.00219 2.54789 D19 0.40322 0.00000 0.00205 0.00001 0.00205 0.40527 D20 -1.69576 0.00000 0.00225 -0.00001 0.00224 -1.69351 D21 -0.61629 0.00000 0.00214 -0.00014 0.00200 -0.61430 D22 -2.75878 0.00000 0.00195 -0.00008 0.00186 -2.75692 D23 1.42543 0.00000 0.00215 -0.00010 0.00205 1.42749 D24 -0.00029 0.00000 0.00017 0.00001 0.00018 -0.00010 D25 -3.13873 0.00000 0.00013 -0.00006 0.00007 -3.13866 D26 -3.12226 0.00000 0.00027 0.00010 0.00037 -3.12189 D27 0.02247 0.00000 0.00023 0.00003 0.00026 0.02273 D28 -0.79535 0.00000 -0.00174 0.00002 -0.00172 -0.79707 D29 1.18508 0.00000 -0.00172 0.00000 -0.00172 1.18335 D30 -2.96009 0.00000 -0.00199 0.00008 -0.00191 -2.96200 D31 -0.97966 0.00000 -0.00198 0.00007 -0.00191 -0.98158 D32 1.32521 0.00000 -0.00195 0.00002 -0.00193 1.32328 D33 -2.97755 0.00000 -0.00194 0.00000 -0.00194 -2.97949 D34 0.00334 0.00000 0.00005 0.00003 0.00008 0.00343 D35 -3.14091 0.00000 0.00003 0.00005 0.00008 -3.14083 D36 -3.13596 0.00000 0.00005 -0.00004 0.00001 -3.13595 D37 0.00298 0.00000 0.00002 -0.00002 0.00001 0.00298 D38 0.00025 0.00000 0.00000 -0.00002 -0.00002 0.00022 D39 -3.13919 0.00000 0.00000 -0.00006 -0.00005 -3.13925 D40 3.13870 0.00000 0.00004 0.00005 0.00009 3.13879 D41 -0.00074 0.00000 0.00004 0.00001 0.00006 -0.00069 D42 -0.00176 0.00000 -0.00011 0.00000 -0.00011 -0.00187 D43 -3.14070 0.00000 -0.00009 -0.00002 -0.00010 -3.14080 D44 3.13768 0.00000 -0.00012 0.00004 -0.00008 3.13760 D45 -0.00126 0.00000 -0.00009 0.00002 -0.00007 -0.00133 D46 1.06450 0.00000 0.00009 0.00007 0.00014 1.06464 D47 -0.88435 0.00000 0.00001 0.00008 0.00008 -0.88427 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004590 0.001800 NO RMS Displacement 0.001075 0.001200 YES Predicted change in Energy=-1.818500D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956627 -1.308795 0.029974 2 6 0 -2.293726 0.042300 -0.000106 3 6 0 -2.997832 1.257768 0.010143 4 6 0 -4.486287 1.331902 -0.009197 5 1 0 -0.338997 -0.886025 -0.006735 6 1 0 -2.576819 -1.973375 -0.775353 7 6 0 -0.887387 0.055783 -0.004016 8 6 0 -2.278163 2.469041 0.014330 9 1 0 -4.847602 2.198684 0.579116 10 6 0 -0.884931 2.471547 0.008561 11 6 0 -0.184813 1.259175 -0.001800 12 1 0 -2.817071 3.415101 0.025042 13 1 0 -0.340941 3.414696 0.014100 14 1 0 0.903441 1.257133 -0.005585 15 8 0 -4.359553 -1.290287 -0.231178 16 16 0 -5.302589 -0.174595 0.613126 17 8 0 -5.020381 -0.270647 2.046436 18 1 0 -4.837985 1.495236 -1.048819 19 1 0 -2.800004 -1.797678 1.016295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505257 0.000000 3 C 2.566970 1.404718 0.000000 4 C 3.051996 2.543714 1.490426 0.000000 5 H 2.651805 2.163977 3.415485 4.703108 0.000000 6 H 1.111068 2.178094 3.351796 3.893317 2.604026 7 C 2.478907 1.406409 2.428774 3.818453 1.089836 8 C 3.838307 2.426835 1.408944 2.483838 3.875214 9 H 4.022407 3.392311 2.151907 1.108139 5.494195 10 C 4.310843 2.808206 2.436722 3.777416 3.401701 11 C 3.778682 2.434811 2.813045 4.302096 2.150740 12 H 4.725960 3.413256 2.164944 2.669677 4.964026 13 H 5.399392 3.897003 3.422196 4.639232 4.300773 14 H 4.635232 3.420194 3.901304 5.390248 2.477253 15 O 1.427146 2.469174 2.899156 2.634618 4.047057 16 S 2.670209 3.078369 2.779777 1.822957 5.052485 17 O 3.066423 3.423582 3.251653 2.660648 5.148743 18 H 3.544840 3.111925 2.136341 1.109587 5.195887 19 H 1.111920 2.162153 3.222922 3.699927 2.816781 6 7 8 9 10 6 H 0.000000 7 C 2.750750 0.000000 8 C 4.521931 2.785392 0.000000 9 H 4.939344 4.540415 2.644635 0.000000 10 C 4.820201 2.415798 1.393246 4.012824 0.000000 11 C 4.095053 1.393473 2.417882 4.791842 1.400042 12 H 5.452892 3.874215 1.088837 2.430993 2.150286 13 H 5.886739 3.403120 2.155712 4.701907 1.088800 14 H 4.810503 2.156458 3.404662 5.856867 2.161776 15 O 1.985164 3.730877 4.304069 3.614926 5.126585 16 S 3.548705 4.464073 4.061345 2.416738 5.184908 17 O 4.102775 4.625208 4.376655 2.877582 5.364188 18 H 4.149568 4.332535 2.937903 1.773444 4.206884 19 H 1.814023 2.852097 4.413745 4.511618 4.786368 11 12 13 14 15 11 C 0.000000 12 H 3.402576 0.000000 13 H 2.161226 2.476154 0.000000 14 H 1.088262 4.301159 2.490773 0.000000 15 O 4.897023 4.958385 6.192437 5.851440 0.000000 16 S 5.350278 4.405629 6.153032 6.399020 1.687286 17 O 5.469767 4.746088 6.293593 6.452640 2.581450 18 H 4.775352 2.987165 5.003752 5.840291 2.942205 19 H 4.149710 5.306217 5.849806 4.908321 2.060541 16 17 18 19 16 S 0.000000 17 O 1.463982 0.000000 18 H 2.401303 3.568223 0.000000 19 H 3.009963 2.884976 4.388775 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 0.512405 1.679178 -0.170951 2 6 0 -0.662706 0.741137 -0.100298 3 6 0 -0.559060 -0.652326 -0.244350 4 6 0 0.727580 -1.342251 -0.544235 5 1 0 -1.999875 2.400173 0.277029 6 1 0 0.330825 2.516344 -0.878520 7 6 0 -1.917913 1.319770 0.159754 8 6 0 -1.718840 -1.443675 -0.126867 9 1 0 0.770554 -2.333112 -0.049946 10 6 0 -2.957983 -0.860458 0.129097 11 6 0 -3.059440 0.528548 0.272233 12 1 0 -1.645833 -2.524708 -0.234588 13 1 0 -3.846128 -1.483731 0.219736 14 1 0 -4.025496 0.987638 0.472946 15 8 0 1.707886 1.098774 -0.691240 16 16 0 2.201708 -0.385720 -0.059296 17 8 0 2.224572 -0.319347 1.403002 18 1 0 0.801209 -1.536635 -1.634178 19 1 0 0.743503 2.090608 0.835868 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486624 0.7369759 0.6156456 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1242786387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000107 0.000070 0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082673728E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003461 0.000007651 -0.000002977 2 6 0.000011631 -0.000014703 0.000002147 3 6 0.000004878 0.000015877 -0.000000933 4 6 -0.000007505 0.000005495 -0.000005117 5 1 0.000001125 0.000001124 0.000000361 6 1 0.000001668 -0.000003077 -0.000000566 7 6 -0.000008699 -0.000004619 -0.000000872 8 6 -0.000015105 -0.000003703 -0.000001730 9 1 0.000002643 -0.000000637 0.000001657 10 6 0.000012623 -0.000007986 0.000000509 11 6 -0.000002010 0.000013394 -0.000000400 12 1 0.000002831 0.000000183 0.000000668 13 1 -0.000002619 0.000000744 0.000000018 14 1 -0.000000206 -0.000002575 0.000000481 15 8 0.000000543 0.000000071 0.000004178 16 16 -0.000000366 -0.000003411 -0.000002290 17 8 -0.000000408 -0.000000141 0.000000337 18 1 0.000001567 -0.000000962 0.000003491 19 1 0.000000869 -0.000002727 0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015877 RMS 0.000005433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012140 RMS 0.000002264 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.69D-08 DEPred=-1.82D-08 R= 1.48D+00 Trust test= 1.48D+00 RLast= 7.74D-03 DXMaxT set to 8.27D-01 ITU= 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00033 0.00435 0.00998 0.01827 0.01891 Eigenvalues --- 0.02028 0.02034 0.02155 0.02174 0.02198 Eigenvalues --- 0.02295 0.04881 0.05689 0.05784 0.06772 Eigenvalues --- 0.07876 0.10061 0.11546 0.12249 0.12522 Eigenvalues --- 0.13620 0.15371 0.15986 0.16001 0.16134 Eigenvalues --- 0.19648 0.21072 0.21985 0.22296 0.23061 Eigenvalues --- 0.24698 0.25890 0.30954 0.32907 0.33670 Eigenvalues --- 0.33691 0.33773 0.33912 0.37039 0.37347 Eigenvalues --- 0.38584 0.38945 0.39889 0.40480 0.43528 Eigenvalues --- 0.46276 0.48457 0.49182 0.50643 0.61773 Eigenvalues --- 0.69463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-9.55532473D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.99707 0.05405 -0.08028 0.01825 0.01090 Iteration 1 RMS(Cart)= 0.00046748 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84452 0.00000 -0.00001 -0.00001 -0.00001 2.84451 R2 2.09961 0.00000 0.00000 0.00001 0.00001 2.09962 R3 2.69691 0.00000 -0.00002 0.00000 -0.00002 2.69690 R4 2.10122 0.00000 0.00002 0.00000 0.00002 2.10124 R5 2.65453 0.00001 0.00001 0.00002 0.00003 2.65456 R6 2.65773 -0.00001 -0.00001 -0.00001 -0.00002 2.65771 R7 2.81650 0.00000 0.00000 0.00001 0.00001 2.81651 R8 2.66252 -0.00001 0.00000 -0.00002 -0.00001 2.66251 R9 2.09408 0.00000 0.00003 -0.00001 0.00002 2.09410 R10 3.44489 0.00000 -0.00001 0.00001 0.00001 3.44490 R11 2.09681 0.00000 0.00001 -0.00002 -0.00001 2.09680 R12 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R13 2.63328 0.00001 0.00001 0.00001 0.00001 2.63330 R14 2.63285 0.00001 0.00000 0.00001 0.00001 2.63287 R15 2.05760 0.00000 0.00000 -0.00001 0.00000 2.05760 R16 2.64570 -0.00001 -0.00001 -0.00002 -0.00002 2.64567 R17 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R18 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R19 3.18851 0.00000 0.00000 -0.00002 -0.00002 3.18849 R20 2.76653 0.00000 0.00002 0.00000 0.00001 2.76654 A1 1.95181 0.00000 0.00003 0.00001 0.00004 1.95184 A2 2.00162 0.00000 -0.00007 0.00000 -0.00006 2.00156 A3 1.92873 0.00000 0.00002 0.00000 0.00002 1.92875 A4 1.78356 0.00000 0.00001 0.00000 0.00001 1.78357 A5 1.90902 0.00000 -0.00005 0.00000 -0.00006 1.90896 A6 1.88230 0.00000 0.00006 -0.00001 0.00005 1.88235 A7 2.16008 0.00000 -0.00002 0.00000 -0.00002 2.16006 A8 2.03648 0.00000 0.00002 0.00001 0.00002 2.03650 A9 2.08627 0.00000 0.00001 -0.00001 0.00000 2.08626 A10 2.14543 0.00000 0.00006 0.00000 0.00007 2.14550 A11 2.08045 0.00000 -0.00002 0.00001 -0.00001 2.08044 A12 2.05713 0.00000 -0.00005 -0.00001 -0.00006 2.05707 A13 1.93654 0.00000 -0.00007 -0.00001 -0.00009 1.93645 A14 1.98413 0.00000 0.00016 -0.00001 0.00015 1.98428 A15 1.91349 0.00000 0.00000 0.00000 -0.00001 1.91348 A16 1.89564 0.00000 -0.00007 0.00001 -0.00006 1.89558 A17 1.85348 0.00000 -0.00001 0.00002 0.00001 1.85349 A18 1.87504 0.00000 -0.00001 0.00000 -0.00001 1.87503 A19 2.08850 0.00000 0.00000 0.00001 0.00001 2.08851 A20 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A21 2.08587 0.00000 -0.00001 -0.00001 -0.00002 2.08585 A22 2.10867 0.00000 0.00001 -0.00001 0.00001 2.10868 A23 2.08770 0.00000 0.00000 0.00002 0.00002 2.08772 A24 2.08680 0.00000 -0.00001 -0.00001 -0.00002 2.08678 A25 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A26 2.09573 0.00000 0.00000 -0.00002 -0.00002 2.09571 A27 2.09475 0.00000 0.00000 0.00001 0.00002 2.09477 A28 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A29 2.09735 0.00000 0.00000 -0.00002 -0.00002 2.09733 A30 2.09638 0.00000 0.00001 0.00001 0.00002 2.09640 A31 2.05605 0.00000 -0.00006 0.00002 -0.00004 2.05601 A32 1.69648 0.00000 0.00012 0.00001 0.00013 1.69661 A33 1.87772 0.00000 -0.00005 0.00000 -0.00005 1.87767 A34 1.91642 0.00000 -0.00005 0.00001 -0.00005 1.91637 D1 2.25459 0.00000 0.00065 -0.00002 0.00063 2.25522 D2 -0.91607 0.00000 0.00067 -0.00002 0.00065 -0.91542 D3 0.23435 0.00000 0.00066 -0.00003 0.00063 0.23498 D4 -2.93632 0.00000 0.00068 -0.00003 0.00065 -2.93566 D5 -1.89747 0.00000 0.00062 -0.00002 0.00060 -1.89688 D6 1.21505 0.00000 0.00064 -0.00002 0.00062 1.21567 D7 -0.84715 0.00000 -0.00058 0.00004 -0.00054 -0.84769 D8 -2.96244 0.00000 -0.00059 0.00003 -0.00056 -2.96300 D9 1.30968 0.00000 -0.00056 0.00004 -0.00052 1.30915 D10 -0.04910 0.00000 0.00008 0.00000 0.00008 -0.04903 D11 3.11335 0.00000 0.00006 -0.00001 0.00005 3.11340 D12 3.12235 0.00000 0.00006 -0.00001 0.00005 3.12240 D13 0.00161 0.00000 0.00004 -0.00001 0.00003 0.00164 D14 0.02226 0.00000 -0.00003 0.00001 -0.00003 0.02223 D15 -3.11711 0.00000 -0.00002 0.00000 -0.00002 -3.11713 D16 3.13607 0.00000 -0.00001 0.00001 -0.00001 3.13606 D17 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D18 2.54789 0.00000 -0.00082 0.00001 -0.00081 2.54708 D19 0.40527 0.00000 -0.00079 0.00001 -0.00078 0.40449 D20 -1.69351 0.00000 -0.00088 0.00002 -0.00086 -1.69437 D21 -0.61430 0.00000 -0.00080 0.00001 -0.00079 -0.61509 D22 -2.75692 0.00000 -0.00077 0.00002 -0.00075 -2.75767 D23 1.42749 0.00000 -0.00086 0.00002 -0.00084 1.42665 D24 -0.00010 0.00000 -0.00004 0.00001 -0.00004 -0.00014 D25 -3.13866 0.00000 -0.00003 0.00001 -0.00001 -3.13867 D26 -3.12189 0.00000 -0.00007 0.00000 -0.00006 -3.12195 D27 0.02273 0.00000 -0.00005 0.00001 -0.00004 0.02270 D28 -0.79707 0.00000 0.00073 0.00000 0.00073 -0.79634 D29 1.18335 0.00000 0.00070 0.00001 0.00071 1.18406 D30 -2.96200 0.00000 0.00076 0.00002 0.00078 -2.96122 D31 -0.98158 0.00000 0.00073 0.00003 0.00076 -0.98081 D32 1.32328 0.00000 0.00081 -0.00001 0.00081 1.32408 D33 -2.97949 0.00000 0.00079 0.00000 0.00079 -2.97870 D34 0.00343 0.00000 -0.00003 0.00001 -0.00002 0.00340 D35 -3.14083 0.00000 -0.00002 0.00000 -0.00002 -3.14086 D36 -3.13595 0.00000 -0.00002 0.00000 -0.00002 -3.13596 D37 0.00298 0.00000 -0.00001 -0.00001 -0.00002 0.00296 D38 0.00022 0.00000 0.00001 0.00000 0.00002 0.00024 D39 -3.13925 0.00000 0.00002 0.00000 0.00002 -3.13923 D40 3.13879 0.00000 -0.00001 0.00000 -0.00001 3.13878 D41 -0.00069 0.00000 0.00000 -0.00001 -0.00001 -0.00070 D42 -0.00187 0.00000 0.00002 -0.00001 0.00001 -0.00186 D43 -3.14080 0.00000 0.00002 0.00000 0.00002 -3.14079 D44 3.13760 0.00000 0.00002 0.00000 0.00001 3.13762 D45 -0.00133 0.00000 0.00001 0.00000 0.00002 -0.00131 D46 1.06464 0.00000 -0.00008 -0.00002 -0.00010 1.06453 D47 -0.88427 0.00000 -0.00006 -0.00002 -0.00009 -0.88436 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001798 0.001800 YES RMS Displacement 0.000467 0.001200 YES Predicted change in Energy=-2.501551D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5053 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1111 -DE/DX = 0.0 ! ! R3 R(1,15) 1.4271 -DE/DX = 0.0 ! ! R4 R(1,19) 1.1119 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4047 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4064 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4904 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4089 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1081 -DE/DX = 0.0 ! ! R10 R(4,16) 1.823 -DE/DX = 0.0 ! ! R11 R(4,18) 1.1096 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0898 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3935 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3932 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0888 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0888 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0883 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.8303 -DE/DX = 0.0 ! ! A2 A(2,1,15) 114.6844 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.508 -DE/DX = 0.0 ! ! A4 A(6,1,15) 102.1904 -DE/DX = 0.0 ! ! A5 A(6,1,19) 109.3785 -DE/DX = 0.0 ! ! A6 A(15,1,19) 107.8477 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.7637 -DE/DX = 0.0 ! ! A8 A(1,2,7) 116.6814 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.5342 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.9239 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.2009 -DE/DX = 0.0 ! ! A12 A(4,3,8) 117.8648 -DE/DX = 0.0 ! ! A13 A(3,4,9) 110.9555 -DE/DX = 0.0 ! ! A14 A(3,4,16) 113.6822 -DE/DX = 0.0 ! ! A15 A(3,4,18) 109.6348 -DE/DX = 0.0 ! ! A16 A(9,4,16) 108.6124 -DE/DX = 0.0 ! ! A17 A(9,4,18) 106.1968 -DE/DX = 0.0 ! ! A18 A(16,4,18) 107.4318 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.662 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.8265 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.5114 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.8181 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.6166 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.5651 -DE/DX = 0.0 ! ! A25 A(8,10,11) 119.9033 -DE/DX = 0.0 ! ! A26 A(8,10,13) 120.0765 -DE/DX = 0.0 ! ! A27 A(11,10,13) 120.0202 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.7167 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.1695 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.1136 -DE/DX = 0.0 ! ! A31 A(1,15,16) 117.8029 -DE/DX = 0.0 ! ! A32 A(4,16,15) 97.2009 -DE/DX = 0.0 ! ! A33 A(4,16,17) 107.5856 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.8028 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 129.1785 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -52.4872 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 13.4272 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -168.2386 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -108.7171 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) 69.6171 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -48.5379 -DE/DX = 0.0 ! ! D8 D(6,1,15,16) -169.7354 -DE/DX = 0.0 ! ! D9 D(19,1,15,16) 75.0389 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -2.8135 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 178.3816 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) 178.8972 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) 0.0923 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) 1.2752 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) -178.5974 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) 179.6836 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) -0.1889 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 145.9833 -DE/DX = 0.0 ! ! D19 D(2,3,4,16) 23.2201 -DE/DX = 0.0 ! ! D20 D(2,3,4,18) -97.031 -DE/DX = 0.0 ! ! D21 D(8,3,4,9) -35.1967 -DE/DX = 0.0 ! ! D22 D(8,3,4,16) -157.9599 -DE/DX = 0.0 ! ! D23 D(8,3,4,18) 81.789 -DE/DX = 0.0 ! ! D24 D(2,3,8,10) -0.0059 -DE/DX = 0.0 ! ! D25 D(2,3,8,12) -179.8321 -DE/DX = 0.0 ! ! D26 D(4,3,8,10) -178.8712 -DE/DX = 0.0 ! ! D27 D(4,3,8,12) 1.3026 -DE/DX = 0.0 ! ! D28 D(3,4,16,15) -45.6685 -DE/DX = 0.0 ! ! D29 D(3,4,16,17) 67.8011 -DE/DX = 0.0 ! ! D30 D(9,4,16,15) -169.7099 -DE/DX = 0.0 ! ! D31 D(9,4,16,17) -56.2403 -DE/DX = 0.0 ! ! D32 D(18,4,16,15) 75.8183 -DE/DX = 0.0 ! ! D33 D(18,4,16,17) -170.7121 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) 0.1963 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) -179.9564 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) -179.6765 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) 0.1709 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) 0.0129 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) -179.8656 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) 179.8392 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) -0.0393 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) -0.1072 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) -179.9546 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) 179.7713 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) -0.0761 -DE/DX = 0.0 ! ! D46 D(1,15,16,4) 60.9991 -DE/DX = 0.0 ! ! D47 D(1,15,16,17) -50.6651 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956627 -1.308795 0.029974 2 6 0 -2.293726 0.042300 -0.000106 3 6 0 -2.997832 1.257768 0.010143 4 6 0 -4.486287 1.331902 -0.009197 5 1 0 -0.338997 -0.886025 -0.006735 6 1 0 -2.576819 -1.973375 -0.775353 7 6 0 -0.887387 0.055783 -0.004016 8 6 0 -2.278163 2.469041 0.014330 9 1 0 -4.847602 2.198684 0.579116 10 6 0 -0.884931 2.471547 0.008561 11 6 0 -0.184813 1.259175 -0.001800 12 1 0 -2.817071 3.415101 0.025042 13 1 0 -0.340941 3.414696 0.014100 14 1 0 0.903441 1.257133 -0.005585 15 8 0 -4.359553 -1.290287 -0.231178 16 16 0 -5.302589 -0.174595 0.613126 17 8 0 -5.020381 -0.270647 2.046436 18 1 0 -4.837985 1.495236 -1.048819 19 1 0 -2.800004 -1.797678 1.016295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505257 0.000000 3 C 2.566970 1.404718 0.000000 4 C 3.051996 2.543714 1.490426 0.000000 5 H 2.651805 2.163977 3.415485 4.703108 0.000000 6 H 1.111068 2.178094 3.351796 3.893317 2.604026 7 C 2.478907 1.406409 2.428774 3.818453 1.089836 8 C 3.838307 2.426835 1.408944 2.483838 3.875214 9 H 4.022407 3.392311 2.151907 1.108139 5.494195 10 C 4.310843 2.808206 2.436722 3.777416 3.401701 11 C 3.778682 2.434811 2.813045 4.302096 2.150740 12 H 4.725960 3.413256 2.164944 2.669677 4.964026 13 H 5.399392 3.897003 3.422196 4.639232 4.300773 14 H 4.635232 3.420194 3.901304 5.390248 2.477253 15 O 1.427146 2.469174 2.899156 2.634618 4.047057 16 S 2.670209 3.078369 2.779777 1.822957 5.052485 17 O 3.066423 3.423582 3.251653 2.660648 5.148743 18 H 3.544840 3.111925 2.136341 1.109587 5.195887 19 H 1.111920 2.162153 3.222922 3.699927 2.816781 6 7 8 9 10 6 H 0.000000 7 C 2.750750 0.000000 8 C 4.521931 2.785392 0.000000 9 H 4.939344 4.540415 2.644635 0.000000 10 C 4.820201 2.415798 1.393246 4.012824 0.000000 11 C 4.095053 1.393473 2.417882 4.791842 1.400042 12 H 5.452892 3.874215 1.088837 2.430993 2.150286 13 H 5.886739 3.403120 2.155712 4.701907 1.088800 14 H 4.810503 2.156458 3.404662 5.856867 2.161776 15 O 1.985164 3.730877 4.304069 3.614926 5.126585 16 S 3.548705 4.464073 4.061345 2.416738 5.184908 17 O 4.102775 4.625208 4.376655 2.877582 5.364188 18 H 4.149568 4.332535 2.937903 1.773444 4.206884 19 H 1.814023 2.852097 4.413745 4.511618 4.786368 11 12 13 14 15 11 C 0.000000 12 H 3.402576 0.000000 13 H 2.161226 2.476154 0.000000 14 H 1.088262 4.301159 2.490773 0.000000 15 O 4.897023 4.958385 6.192437 5.851440 0.000000 16 S 5.350278 4.405629 6.153032 6.399020 1.687286 17 O 5.469767 4.746088 6.293593 6.452640 2.581450 18 H 4.775352 2.987165 5.003752 5.840291 2.942205 19 H 4.149710 5.306217 5.849806 4.908321 2.060541 16 17 18 19 16 S 0.000000 17 O 1.463982 0.000000 18 H 2.401303 3.568223 0.000000 19 H 3.009963 2.884976 4.388775 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 0.512405 1.679178 -0.170951 2 6 0 -0.662706 0.741137 -0.100298 3 6 0 -0.559060 -0.652326 -0.244350 4 6 0 0.727580 -1.342251 -0.544235 5 1 0 -1.999875 2.400173 0.277029 6 1 0 0.330825 2.516344 -0.878520 7 6 0 -1.917913 1.319770 0.159754 8 6 0 -1.718840 -1.443675 -0.126867 9 1 0 0.770554 -2.333112 -0.049946 10 6 0 -2.957983 -0.860458 0.129097 11 6 0 -3.059440 0.528548 0.272233 12 1 0 -1.645833 -2.524708 -0.234588 13 1 0 -3.846128 -1.483731 0.219736 14 1 0 -4.025496 0.987638 0.472946 15 8 0 1.707886 1.098774 -0.691240 16 16 0 2.201708 -0.385720 -0.059296 17 8 0 2.224572 -0.319347 1.403002 18 1 0 0.801209 -1.536635 -1.634178 19 1 0 0.743503 2.090608 0.835868 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486624 0.7369759 0.6156456 ********************************************************************** 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 -- -1.16460 -1.10358 -1.06583 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78518 -0.70602 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57238 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44569 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18009 0.18555 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.019409 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.092870 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896947 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.606979 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852361 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844783 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 4.142134 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.201204 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.807131 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.119043 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.158015 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847930 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854400 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850819 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572277 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784069 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691571 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805152 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852904 Mulliken charges: 1 1 C -0.019409 2 C -0.092870 3 C 0.103053 4 C -0.606979 5 H 0.147639 6 H 0.155217 7 C -0.142134 8 C -0.201204 9 H 0.192869 10 C -0.119043 11 C -0.158015 12 H 0.152070 13 H 0.145600 14 H 0.149181 15 O -0.572277 16 S 1.215931 17 O -0.691571 18 H 0.194848 19 H 0.147096 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.282904 2 C -0.092870 3 C 0.103053 4 C -0.219263 7 C 0.005505 8 C -0.049134 10 C 0.026557 11 C -0.008834 15 O -0.572277 16 S 1.215931 17 O -0.691571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4414 Y= -0.9226 Z= -2.6677 Tot= 3.1695 N-N= 3.431242786387D+02 E-N=-6.145792033470D+02 KE=-3.440788703349D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C8H8O2S1|KZ1015|14-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.956626734,-1.3087949014,0.0299740957|C,-2.2937 26176,0.0422995907,-0.0001056216|C,-2.9978318221,1.2577678155,0.010142 6573|C,-4.4862870833,1.3319023987,-0.0091973532|H,-0.3389969792,-0.886 0253373,-0.0067351615|H,-2.5768192232,-1.9733750117,-0.7753525628|C,-0 .8873872329,0.0557834675,-0.0040164834|C,-2.2781630783,2.4690413384,0. 0143301469|H,-4.8476024263,2.1986840734,0.5791164458|C,-0.8849308285,2 .4715471879,0.0085611625|C,-0.1848126207,1.2591754789,-0.0017995976|H, -2.817070901,3.4151012899,0.0250419971|H,-0.3409408162,3.4146963841,0. 0140998404|H,0.9034408543,1.257133363,-0.0055849566|O,-4.3595530893,-1 .2902869732,-0.2311776451|S,-5.3025892739,-0.1745951205,0.6131263271|O ,-5.020380726,-0.2706474103,2.046435997|H,-4.8379850661,1.4952359389,- 1.048818924|H,-2.8000036874,-1.7976781123,1.0162946459||Version=EM64W- G09RevD.01|State=1-A|HF=-0.0780083|RMSD=6.768e-009|RMSF=5.433e-006|Dip ole=0.1540459,0.5905552,-1.0874013|PG=C01 [X(C8H8O2S1)]||@ LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 20:21:16 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.956626734,-1.3087949014,0.0299740957 C,0,-2.293726176,0.0422995907,-0.0001056216 C,0,-2.9978318221,1.2577678155,0.0101426573 C,0,-4.4862870833,1.3319023987,-0.0091973532 H,0,-0.3389969792,-0.8860253373,-0.0067351615 H,0,-2.5768192232,-1.9733750117,-0.7753525628 C,0,-0.8873872329,0.0557834675,-0.0040164834 C,0,-2.2781630783,2.4690413384,0.0143301469 H,0,-4.8476024263,2.1986840734,0.5791164458 C,0,-0.8849308285,2.4715471879,0.0085611625 C,0,-0.1848126207,1.2591754789,-0.0017995976 H,0,-2.817070901,3.4151012899,0.0250419971 H,0,-0.3409408162,3.4146963841,0.0140998404 H,0,0.9034408543,1.257133363,-0.0055849566 O,0,-4.3595530893,-1.2902869732,-0.2311776451 S,0,-5.3025892739,-0.1745951205,0.6131263271 O,0,-5.020380726,-0.2706474103,2.046435997 H,0,-4.8379850661,1.4952359389,-1.048818924 H,0,-2.8000036874,-1.7976781123,1.0162946459 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5053 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.1111 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.4271 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.1119 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4047 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4064 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4089 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1081 calculate D2E/DX2 analytically ! ! R10 R(4,16) 1.823 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.1096 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0898 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3935 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3932 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0888 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0888 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6873 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.8303 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 114.6844 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.508 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 102.1904 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 109.3785 calculate D2E/DX2 analytically ! ! A6 A(15,1,19) 107.8477 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.7637 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 116.6814 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.5342 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.9239 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 119.2009 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 117.8648 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 110.9555 calculate D2E/DX2 analytically ! ! A14 A(3,4,16) 113.6822 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 109.6348 calculate D2E/DX2 analytically ! ! A16 A(9,4,16) 108.6124 calculate D2E/DX2 analytically ! ! A17 A(9,4,18) 106.1968 calculate D2E/DX2 analytically ! ! A18 A(16,4,18) 107.4318 calculate D2E/DX2 analytically ! ! A19 A(2,7,5) 119.662 calculate D2E/DX2 analytically ! ! A20 A(2,7,11) 120.8265 calculate D2E/DX2 analytically ! ! A21 A(5,7,11) 119.5114 calculate D2E/DX2 analytically ! ! A22 A(3,8,10) 120.8181 calculate D2E/DX2 analytically ! ! A23 A(3,8,12) 119.6166 calculate D2E/DX2 analytically ! ! A24 A(10,8,12) 119.5651 calculate D2E/DX2 analytically ! ! A25 A(8,10,11) 119.9033 calculate D2E/DX2 analytically ! ! A26 A(8,10,13) 120.0765 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 120.0202 calculate D2E/DX2 analytically ! ! A28 A(7,11,10) 119.7167 calculate D2E/DX2 analytically ! ! A29 A(7,11,14) 120.1695 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 120.1136 calculate D2E/DX2 analytically ! ! A31 A(1,15,16) 117.8029 calculate D2E/DX2 analytically ! ! A32 A(4,16,15) 97.2009 calculate D2E/DX2 analytically ! ! A33 A(4,16,17) 107.5856 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.8028 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 129.1785 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -52.4872 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 13.4272 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -168.2386 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -108.7171 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,7) 69.6171 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -48.5379 calculate D2E/DX2 analytically ! ! D8 D(6,1,15,16) -169.7354 calculate D2E/DX2 analytically ! ! D9 D(19,1,15,16) 75.0389 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -2.8135 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) 178.3816 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) 178.8972 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) 0.0923 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,5) 1.2752 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,11) -178.5974 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,5) 179.6836 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,11) -0.1889 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) 145.9833 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,16) 23.2201 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,18) -97.031 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,9) -35.1967 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,16) -157.9599 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,18) 81.789 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,10) -0.0059 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,12) -179.8321 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,10) -178.8712 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,12) 1.3026 calculate D2E/DX2 analytically ! ! D28 D(3,4,16,15) -45.6685 calculate D2E/DX2 analytically ! ! D29 D(3,4,16,17) 67.8011 calculate D2E/DX2 analytically ! ! D30 D(9,4,16,15) -169.7099 calculate D2E/DX2 analytically ! ! D31 D(9,4,16,17) -56.2403 calculate D2E/DX2 analytically ! ! D32 D(18,4,16,15) 75.8183 calculate D2E/DX2 analytically ! ! D33 D(18,4,16,17) -170.7121 calculate D2E/DX2 analytically ! ! D34 D(2,7,11,10) 0.1963 calculate D2E/DX2 analytically ! ! D35 D(2,7,11,14) -179.9564 calculate D2E/DX2 analytically ! ! D36 D(5,7,11,10) -179.6765 calculate D2E/DX2 analytically ! ! D37 D(5,7,11,14) 0.1709 calculate D2E/DX2 analytically ! ! D38 D(3,8,10,11) 0.0129 calculate D2E/DX2 analytically ! ! D39 D(3,8,10,13) -179.8656 calculate D2E/DX2 analytically ! ! D40 D(12,8,10,11) 179.8392 calculate D2E/DX2 analytically ! ! D41 D(12,8,10,13) -0.0393 calculate D2E/DX2 analytically ! ! D42 D(8,10,11,7) -0.1072 calculate D2E/DX2 analytically ! ! D43 D(8,10,11,14) -179.9546 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,7) 179.7713 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,14) -0.0761 calculate D2E/DX2 analytically ! ! D46 D(1,15,16,4) 60.9991 calculate D2E/DX2 analytically ! ! D47 D(1,15,16,17) -50.6651 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 -2.956627 -1.308795 0.029974 2 6 0 -2.293726 0.042300 -0.000106 3 6 0 -2.997832 1.257768 0.010143 4 6 0 -4.486287 1.331902 -0.009197 5 1 0 -0.338997 -0.886025 -0.006735 6 1 0 -2.576819 -1.973375 -0.775353 7 6 0 -0.887387 0.055783 -0.004016 8 6 0 -2.278163 2.469041 0.014330 9 1 0 -4.847602 2.198684 0.579116 10 6 0 -0.884931 2.471547 0.008561 11 6 0 -0.184813 1.259175 -0.001800 12 1 0 -2.817071 3.415101 0.025042 13 1 0 -0.340941 3.414696 0.014100 14 1 0 0.903441 1.257133 -0.005585 15 8 0 -4.359553 -1.290287 -0.231178 16 16 0 -5.302589 -0.174595 0.613126 17 8 0 -5.020381 -0.270647 2.046436 18 1 0 -4.837985 1.495236 -1.048819 19 1 0 -2.800004 -1.797678 1.016295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505257 0.000000 3 C 2.566970 1.404718 0.000000 4 C 3.051996 2.543714 1.490426 0.000000 5 H 2.651805 2.163977 3.415485 4.703108 0.000000 6 H 1.111068 2.178094 3.351796 3.893317 2.604026 7 C 2.478907 1.406409 2.428774 3.818453 1.089836 8 C 3.838307 2.426835 1.408944 2.483838 3.875214 9 H 4.022407 3.392311 2.151907 1.108139 5.494195 10 C 4.310843 2.808206 2.436722 3.777416 3.401701 11 C 3.778682 2.434811 2.813045 4.302096 2.150740 12 H 4.725960 3.413256 2.164944 2.669677 4.964026 13 H 5.399392 3.897003 3.422196 4.639232 4.300773 14 H 4.635232 3.420194 3.901304 5.390248 2.477253 15 O 1.427146 2.469174 2.899156 2.634618 4.047057 16 S 2.670209 3.078369 2.779777 1.822957 5.052485 17 O 3.066423 3.423582 3.251653 2.660648 5.148743 18 H 3.544840 3.111925 2.136341 1.109587 5.195887 19 H 1.111920 2.162153 3.222922 3.699927 2.816781 6 7 8 9 10 6 H 0.000000 7 C 2.750750 0.000000 8 C 4.521931 2.785392 0.000000 9 H 4.939344 4.540415 2.644635 0.000000 10 C 4.820201 2.415798 1.393246 4.012824 0.000000 11 C 4.095053 1.393473 2.417882 4.791842 1.400042 12 H 5.452892 3.874215 1.088837 2.430993 2.150286 13 H 5.886739 3.403120 2.155712 4.701907 1.088800 14 H 4.810503 2.156458 3.404662 5.856867 2.161776 15 O 1.985164 3.730877 4.304069 3.614926 5.126585 16 S 3.548705 4.464073 4.061345 2.416738 5.184908 17 O 4.102775 4.625208 4.376655 2.877582 5.364188 18 H 4.149568 4.332535 2.937903 1.773444 4.206884 19 H 1.814023 2.852097 4.413745 4.511618 4.786368 11 12 13 14 15 11 C 0.000000 12 H 3.402576 0.000000 13 H 2.161226 2.476154 0.000000 14 H 1.088262 4.301159 2.490773 0.000000 15 O 4.897023 4.958385 6.192437 5.851440 0.000000 16 S 5.350278 4.405629 6.153032 6.399020 1.687286 17 O 5.469767 4.746088 6.293593 6.452640 2.581450 18 H 4.775352 2.987165 5.003752 5.840291 2.942205 19 H 4.149710 5.306217 5.849806 4.908321 2.060541 16 17 18 19 16 S 0.000000 17 O 1.463982 0.000000 18 H 2.401303 3.568223 0.000000 19 H 3.009963 2.884976 4.388775 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 0.512405 1.679178 -0.170951 2 6 0 -0.662706 0.741137 -0.100298 3 6 0 -0.559060 -0.652326 -0.244350 4 6 0 0.727580 -1.342251 -0.544235 5 1 0 -1.999875 2.400173 0.277029 6 1 0 0.330825 2.516344 -0.878520 7 6 0 -1.917913 1.319770 0.159754 8 6 0 -1.718840 -1.443675 -0.126867 9 1 0 0.770554 -2.333112 -0.049946 10 6 0 -2.957983 -0.860458 0.129097 11 6 0 -3.059440 0.528548 0.272233 12 1 0 -1.645833 -2.524708 -0.234588 13 1 0 -3.846128 -1.483731 0.219736 14 1 0 -4.025496 0.987638 0.472946 15 8 0 1.707886 1.098774 -0.691240 16 16 0 2.201708 -0.385720 -0.059296 17 8 0 2.224572 -0.319347 1.403002 18 1 0 0.801209 -1.536635 -1.634178 19 1 0 0.743503 2.090608 0.835868 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486624 0.7369759 0.6156456 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1242786387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-1.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) = -0.780082673719E-01 A.U. after 2 cycles NFock= 1 Conv=0.88D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.86D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.02D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16460 -1.10358 -1.06583 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78518 -0.70602 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57238 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44569 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18009 0.18555 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.019409 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.092870 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896947 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.606979 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852361 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844783 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 4.142134 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.201204 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.807131 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.119043 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.158015 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847930 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854400 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850819 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572277 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784069 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691571 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805152 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852904 Mulliken charges: 1 1 C -0.019409 2 C -0.092870 3 C 0.103053 4 C -0.606979 5 H 0.147639 6 H 0.155217 7 C -0.142134 8 C -0.201204 9 H 0.192869 10 C -0.119043 11 C -0.158015 12 H 0.152070 13 H 0.145600 14 H 0.149181 15 O -0.572277 16 S 1.215931 17 O -0.691571 18 H 0.194848 19 H 0.147096 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.282904 2 C -0.092870 3 C 0.103053 4 C -0.219263 7 C 0.005505 8 C -0.049134 10 C 0.026557 11 C -0.008834 15 O -0.572277 16 S 1.215931 17 O -0.691571 APT charges: 1 1 C 0.083901 2 C -0.109847 3 C 0.192383 4 C -0.813806 5 H 0.170477 6 H 0.131710 7 C -0.124393 8 C -0.242665 9 H 0.217861 10 C -0.133473 11 C -0.241841 12 H 0.178499 13 H 0.180704 14 H 0.188372 15 O -0.781158 16 S 1.564271 17 O -0.775135 18 H 0.200786 19 H 0.113366 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.328977 2 C -0.109847 3 C 0.192383 4 C -0.395159 7 C 0.046084 8 C -0.064167 10 C 0.047231 11 C -0.053468 15 O -0.781158 16 S 1.564271 17 O -0.775135 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4414 Y= -0.9226 Z= -2.6677 Tot= 3.1695 N-N= 3.431242786387D+02 E-N=-6.145792033252D+02 KE=-3.440788703373D+01 Exact polarizability: 119.833 0.596 102.526 -1.179 0.675 50.099 Approx polarizability: 87.917 -0.839 93.851 -3.000 0.606 44.299 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 --- -1.5702 -0.5508 -0.1192 0.1346 1.0086 1.2541 Low frequencies --- 27.9588 97.2453 141.3199 Diagonal vibrational polarizability: 183.9390106 48.8714311 58.8430761 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 27.9588 97.2453 141.3199 Red. masses -- 4.1164 5.3653 2.9703 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6957 9.0855 11.3941 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.19 0.06 -0.05 -0.01 0.08 -0.05 0.22 2 6 -0.02 -0.01 0.09 0.05 -0.04 0.08 0.03 -0.01 0.02 3 6 -0.03 -0.01 0.09 0.01 -0.03 -0.05 0.03 -0.01 0.03 4 6 -0.02 -0.06 0.21 0.01 -0.07 0.06 0.01 0.01 -0.11 5 1 -0.03 0.01 -0.03 0.14 -0.05 0.42 0.01 0.02 -0.18 6 1 -0.01 0.11 0.37 0.00 -0.03 0.04 0.10 0.19 0.50 7 6 -0.04 0.01 -0.03 0.09 -0.03 0.24 0.02 0.01 -0.09 8 6 -0.05 0.01 -0.02 -0.04 0.01 -0.22 0.04 -0.02 0.12 9 1 -0.01 0.05 0.43 -0.02 -0.02 0.16 0.03 -0.06 -0.25 10 6 -0.07 0.03 -0.13 -0.01 0.02 -0.14 0.04 0.00 0.07 11 6 -0.06 0.03 -0.14 0.06 0.00 0.14 0.02 0.01 -0.09 12 1 -0.06 0.01 -0.02 -0.09 0.02 -0.41 0.05 -0.03 0.21 13 1 -0.09 0.04 -0.22 -0.05 0.05 -0.28 0.05 -0.01 0.15 14 1 -0.07 0.04 -0.22 0.09 0.00 0.27 0.00 0.02 -0.19 15 8 -0.08 -0.01 -0.02 -0.03 -0.10 -0.19 -0.02 -0.01 -0.06 16 16 0.03 0.00 -0.08 -0.01 -0.02 0.03 -0.01 -0.02 -0.03 17 8 0.25 0.06 -0.08 -0.14 0.29 0.03 -0.18 0.11 -0.03 18 1 -0.07 -0.31 0.25 0.07 -0.17 0.08 -0.04 0.16 -0.14 19 1 0.09 -0.24 0.26 0.20 -0.10 -0.02 0.17 -0.39 0.34 4 5 6 A A A Frequencies -- 225.4815 254.8803 294.3746 Red. masses -- 3.1033 3.3798 7.3389 Frc consts -- 0.0930 0.1294 0.3747 IR Inten -- 5.3581 3.3120 19.6147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.08 0.00 0.06 0.01 -0.03 -0.07 -0.02 2 6 0.04 -0.01 0.18 0.06 -0.02 0.00 0.06 -0.19 -0.02 3 6 0.03 -0.01 0.18 0.05 -0.02 0.02 -0.08 -0.19 -0.01 4 6 0.00 0.03 -0.04 0.02 -0.13 0.16 -0.04 -0.08 -0.09 5 1 0.04 -0.03 0.28 0.07 -0.01 -0.02 0.24 -0.06 0.05 6 1 -0.11 -0.15 -0.27 -0.04 0.05 0.02 -0.08 -0.23 -0.21 7 6 0.03 -0.01 0.16 0.06 -0.01 -0.01 0.12 -0.07 0.01 8 6 0.04 -0.02 0.16 0.03 -0.01 0.00 -0.16 -0.08 0.05 9 1 0.07 -0.05 -0.22 0.05 0.08 0.61 0.06 -0.11 -0.17 10 6 -0.01 0.01 -0.16 0.04 0.00 0.00 -0.11 0.06 0.00 11 6 -0.02 0.01 -0.16 0.06 0.01 0.01 0.02 0.07 -0.02 12 1 0.07 -0.03 0.28 0.02 -0.01 0.00 -0.27 -0.09 0.12 13 1 -0.05 0.03 -0.38 0.04 0.02 0.00 -0.19 0.16 -0.01 14 1 -0.06 0.02 -0.38 0.07 0.01 0.03 0.07 0.19 -0.06 15 8 -0.01 -0.01 -0.05 0.03 0.11 0.03 0.23 0.18 0.32 16 16 0.00 0.01 -0.02 -0.04 0.07 -0.08 -0.03 -0.03 -0.07 17 8 -0.06 -0.05 -0.02 -0.22 -0.13 -0.06 0.03 0.28 -0.09 18 1 -0.11 0.22 -0.09 -0.03 -0.61 0.26 -0.04 0.01 -0.10 19 1 0.05 0.27 -0.20 -0.03 0.06 0.02 -0.29 0.16 -0.05 7 8 9 A A A Frequencies -- 338.9679 393.0082 410.1243 Red. masses -- 5.8802 9.0011 2.4859 Frc consts -- 0.3981 0.8191 0.2464 IR Inten -- 20.3335 26.3109 12.1038 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.13 -0.01 0.09 -0.17 -0.05 -0.01 0.03 0.00 2 6 -0.01 0.21 0.03 -0.12 0.04 0.00 0.05 -0.03 0.20 3 6 0.03 0.22 0.02 -0.09 0.05 0.13 0.03 -0.03 0.18 4 6 -0.10 0.00 0.05 0.02 0.20 0.10 0.00 0.00 0.00 5 1 -0.28 0.01 0.05 -0.25 -0.03 -0.11 -0.06 0.05 -0.54 6 1 0.20 0.02 -0.18 0.16 -0.14 -0.03 -0.12 -0.14 -0.17 7 6 -0.11 0.02 0.02 -0.20 -0.03 -0.02 0.00 0.01 -0.15 8 6 0.15 0.05 -0.01 -0.13 0.05 0.00 -0.02 0.00 -0.16 9 1 -0.26 0.04 0.18 0.07 0.24 0.19 0.06 -0.08 -0.18 10 6 0.09 -0.14 -0.02 -0.19 -0.04 -0.02 0.02 0.00 0.06 11 6 -0.02 -0.14 -0.01 -0.20 -0.05 0.11 0.03 0.00 0.03 12 1 0.32 0.06 -0.03 -0.10 0.06 -0.09 -0.09 0.04 -0.55 13 1 0.16 -0.24 -0.04 -0.17 -0.08 -0.13 0.02 0.00 0.12 14 1 -0.08 -0.26 -0.02 -0.18 -0.07 0.24 0.03 0.01 0.05 15 8 0.09 -0.02 0.16 0.25 -0.01 -0.01 -0.02 0.00 0.00 16 16 -0.07 -0.19 -0.06 0.31 0.01 -0.07 -0.01 0.00 -0.01 17 8 -0.02 0.16 -0.08 -0.22 -0.02 -0.04 -0.01 0.00 -0.01 18 1 -0.18 -0.19 0.08 -0.12 0.14 0.10 -0.11 0.19 -0.05 19 1 0.04 0.26 -0.07 0.09 -0.24 -0.01 0.05 0.26 -0.12 10 11 12 A A A Frequencies -- 437.0466 454.8050 568.7259 Red. masses -- 6.2559 2.7002 6.2537 Frc consts -- 0.7040 0.3291 1.1918 IR Inten -- 21.7305 1.4290 1.5806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.03 0.02 0.06 -0.01 0.00 -0.08 -0.16 -0.02 2 6 -0.11 -0.05 0.06 0.04 0.00 0.12 -0.14 -0.01 -0.03 3 6 0.14 -0.02 -0.12 -0.06 0.02 -0.13 -0.18 0.00 0.05 4 6 0.16 -0.11 -0.05 -0.03 0.03 0.00 -0.10 0.21 0.10 5 1 0.05 0.07 0.12 0.00 -0.06 0.23 0.06 0.26 0.17 6 1 -0.16 -0.22 -0.25 -0.02 -0.08 -0.07 -0.02 -0.15 -0.03 7 6 -0.07 0.07 0.06 0.01 -0.04 0.09 0.04 0.29 0.06 8 6 0.08 0.10 -0.03 -0.06 0.01 -0.08 0.03 -0.31 -0.07 9 1 0.08 -0.04 0.09 -0.07 0.10 0.16 -0.06 0.21 0.12 10 6 0.11 0.14 0.08 -0.02 -0.05 0.19 0.22 -0.02 0.00 11 6 -0.10 0.14 -0.07 -0.05 -0.02 -0.19 0.25 0.03 -0.08 12 1 -0.02 0.09 -0.02 -0.04 0.02 -0.19 0.05 -0.28 -0.11 13 1 0.17 0.06 0.25 0.04 -0.08 0.57 0.09 0.17 0.13 14 1 -0.15 0.09 -0.24 -0.10 0.04 -0.56 0.14 -0.14 -0.14 15 8 -0.22 -0.13 0.17 0.07 0.01 -0.05 -0.01 -0.06 0.06 16 16 0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 0.01 -0.03 17 8 -0.09 0.07 -0.04 0.01 -0.01 0.02 -0.03 0.00 -0.03 18 1 0.19 -0.27 -0.01 0.06 -0.13 0.04 -0.16 0.22 0.09 19 1 -0.28 0.24 -0.08 0.14 0.09 -0.07 -0.14 -0.18 0.01 13 14 15 A A A Frequencies -- 613.9193 639.1757 663.1814 Red. masses -- 6.2174 3.4203 5.8211 Frc consts -- 1.3806 0.8233 1.5084 IR Inten -- 36.0469 26.2549 68.1835 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.24 0.07 0.06 -0.12 0.04 -0.08 0.08 0.03 2 6 0.17 0.06 -0.02 0.00 -0.02 0.22 -0.01 -0.04 0.19 3 6 -0.14 0.03 -0.09 -0.03 0.03 -0.19 -0.08 0.00 -0.19 4 6 -0.08 0.08 0.01 -0.03 0.00 -0.10 -0.01 0.03 -0.02 5 1 0.07 -0.08 -0.04 -0.10 0.07 -0.39 -0.05 0.09 -0.32 6 1 0.13 0.07 -0.18 0.00 -0.32 -0.19 -0.46 0.01 0.02 7 6 0.18 -0.07 -0.07 -0.05 0.05 -0.07 -0.02 0.07 -0.05 8 6 -0.15 -0.04 0.05 0.03 -0.01 0.08 -0.02 -0.10 0.06 9 1 -0.12 0.12 0.07 -0.06 0.15 0.23 -0.17 0.10 0.20 10 6 -0.20 -0.12 -0.01 0.02 0.01 -0.08 0.02 0.00 -0.06 11 6 0.19 -0.10 -0.02 -0.01 0.00 0.08 0.05 0.02 0.05 12 1 -0.02 -0.05 0.24 0.09 -0.04 0.36 0.01 -0.12 0.34 13 1 -0.28 0.02 0.01 0.00 0.01 -0.22 -0.05 0.09 -0.12 14 1 0.30 0.09 0.10 -0.01 -0.06 0.20 0.04 -0.04 0.13 15 8 -0.21 -0.17 0.10 0.07 -0.14 0.04 -0.03 0.32 -0.17 16 16 0.13 0.02 -0.02 -0.05 0.10 -0.01 0.09 -0.18 0.05 17 8 -0.05 0.02 -0.02 0.02 0.01 0.00 0.00 -0.01 0.05 18 1 -0.05 0.07 0.02 0.11 -0.34 0.00 0.13 -0.21 0.04 19 1 0.03 0.48 -0.05 0.19 0.14 -0.10 -0.03 0.23 -0.06 16 17 18 A A A Frequencies -- 746.9588 792.7687 828.0867 Red. masses -- 4.9284 1.2672 4.6017 Frc consts -- 1.6201 0.4692 1.8592 IR Inten -- 22.7448 47.8512 13.0727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.02 -0.02 -0.02 -0.03 -0.12 -0.24 -0.03 2 6 0.06 -0.08 0.02 0.00 -0.01 -0.02 -0.03 -0.02 0.03 3 6 0.03 -0.01 -0.08 0.01 0.01 -0.01 0.10 0.10 0.04 4 6 0.21 0.38 0.19 0.02 0.06 -0.04 0.03 0.00 -0.05 5 1 0.17 -0.15 0.03 -0.03 0.02 -0.36 0.01 0.08 0.17 6 1 -0.11 -0.15 -0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 7 6 0.06 -0.16 -0.05 0.03 -0.02 0.04 0.06 0.12 -0.02 8 6 0.03 0.05 -0.01 0.00 0.02 0.05 -0.02 0.28 0.01 9 1 0.22 0.32 0.16 0.01 0.15 0.17 -0.02 0.04 0.07 10 6 0.00 0.05 -0.02 -0.01 -0.02 0.06 -0.19 -0.15 -0.01 11 6 -0.06 0.03 0.01 0.03 -0.01 0.05 0.23 -0.11 -0.08 12 1 0.03 0.03 0.27 -0.05 0.06 -0.39 0.22 0.27 0.09 13 1 0.07 -0.02 0.15 -0.11 0.04 -0.52 -0.11 -0.16 0.28 14 1 0.03 0.13 0.18 -0.05 0.07 -0.53 0.31 -0.02 0.25 15 8 -0.03 -0.03 0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 16 16 -0.12 -0.08 -0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 17 8 -0.02 -0.01 -0.06 0.00 0.00 0.01 0.01 0.00 0.01 18 1 0.31 0.39 0.14 0.04 -0.16 0.01 -0.03 -0.14 -0.02 19 1 -0.02 0.06 -0.03 -0.07 -0.13 0.04 -0.18 -0.24 0.01 19 20 21 A A A Frequencies -- 854.8533 873.4880 897.5037 Red. masses -- 1.9679 2.7169 1.4066 Frc consts -- 0.8473 1.2214 0.6675 IR Inten -- 41.2835 16.6018 10.1533 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.06 0.11 0.00 0.01 -0.03 0.06 2 6 -0.04 0.03 0.02 -0.06 0.05 0.01 0.00 0.00 0.00 3 6 0.00 -0.02 -0.09 0.02 -0.09 0.05 -0.01 0.01 -0.05 4 6 0.10 -0.10 0.15 0.22 0.03 -0.11 -0.02 -0.02 0.05 5 1 -0.16 0.12 -0.26 -0.11 0.10 0.32 0.09 -0.05 0.53 6 1 0.05 0.04 0.01 0.16 0.12 0.01 -0.11 -0.19 -0.12 7 6 -0.02 0.10 0.05 -0.06 0.15 -0.02 -0.02 0.01 -0.09 8 6 -0.03 0.01 -0.02 -0.06 -0.09 0.04 0.02 0.01 0.09 9 1 0.02 -0.33 -0.40 0.43 0.16 0.22 -0.12 -0.10 -0.11 10 6 -0.06 -0.04 0.02 -0.10 -0.03 0.01 0.02 -0.01 0.06 11 6 0.05 -0.04 0.04 0.01 -0.02 -0.04 0.00 0.00 -0.03 12 1 0.00 -0.02 0.20 -0.19 -0.07 -0.25 -0.06 0.06 -0.51 13 1 -0.10 0.01 -0.11 -0.16 0.07 0.05 -0.05 0.02 -0.43 14 1 -0.03 -0.03 -0.31 0.03 -0.08 0.26 0.03 -0.02 0.18 15 8 0.03 0.00 0.00 0.02 -0.03 0.00 0.00 0.01 -0.02 16 16 -0.02 0.01 -0.01 -0.04 -0.03 0.00 0.00 0.01 0.00 17 8 -0.02 -0.01 -0.05 0.01 0.00 0.01 -0.01 0.00 -0.02 18 1 0.38 0.47 0.03 0.22 -0.38 -0.02 0.12 0.18 0.02 19 1 0.04 0.00 0.00 0.12 0.08 -0.01 0.04 0.19 -0.05 22 23 24 A A A Frequencies -- 943.8457 971.1589 984.4295 Red. masses -- 1.6089 1.7346 1.7161 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2850 8.7266 0.4698 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.11 0.05 -0.04 0.13 -0.02 0.01 -0.05 2 6 -0.02 0.01 -0.08 -0.02 0.01 -0.12 0.01 0.00 0.06 3 6 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 -0.01 0.29 -0.08 0.05 -0.43 0.08 -0.05 0.43 6 1 -0.12 -0.29 -0.22 -0.10 -0.33 -0.25 0.03 0.12 0.09 7 6 -0.02 0.02 -0.05 0.00 0.00 0.10 -0.01 0.00 -0.11 8 6 -0.02 0.01 -0.10 0.01 -0.01 0.09 0.01 -0.01 0.07 9 1 0.15 0.04 0.05 -0.01 -0.01 0.00 -0.06 0.00 0.00 10 6 0.00 -0.01 0.04 -0.02 0.00 -0.10 -0.02 0.01 -0.13 11 6 0.02 -0.01 0.09 0.00 0.00 0.00 0.02 -0.01 0.15 12 1 0.08 -0.04 0.47 -0.06 0.04 -0.41 -0.04 0.02 -0.25 13 1 -0.04 0.01 -0.19 0.08 -0.05 0.47 0.09 -0.04 0.52 14 1 -0.09 0.03 -0.50 -0.02 -0.02 -0.01 -0.09 0.06 -0.58 15 8 0.00 0.01 -0.03 -0.01 0.02 -0.03 0.00 -0.01 0.01 16 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.17 -0.10 -0.02 0.04 0.01 0.00 0.06 0.02 0.01 19 1 0.05 0.35 -0.08 0.01 0.38 -0.08 0.01 -0.14 0.03 25 26 27 A A A Frequencies -- 1057.9722 1070.2349 1092.8463 Red. masses -- 2.3386 5.3176 1.7068 Frc consts -- 1.5422 3.5886 1.2010 IR Inten -- 94.4533 125.1277 40.0865 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.06 -0.08 -0.02 0.01 0.01 -0.01 2 6 0.05 -0.05 -0.03 -0.12 0.16 0.02 0.04 -0.05 0.00 3 6 0.06 0.07 0.09 -0.11 -0.17 0.03 0.02 0.04 -0.07 4 6 0.00 0.01 -0.06 -0.06 0.00 -0.04 0.01 -0.01 0.03 5 1 0.15 0.01 0.01 -0.40 -0.05 0.06 0.13 0.04 -0.03 6 1 -0.06 -0.01 0.01 0.08 -0.04 -0.03 -0.07 0.04 0.05 7 6 -0.07 -0.01 0.01 0.17 0.00 -0.03 -0.05 0.02 0.01 8 6 -0.08 -0.04 -0.02 0.17 0.05 -0.03 -0.04 0.00 0.03 9 1 -0.58 0.05 0.08 0.16 0.09 0.13 0.59 0.01 -0.02 10 6 0.02 -0.07 0.00 -0.05 0.18 0.02 0.01 -0.05 -0.01 11 6 0.01 0.08 0.01 -0.04 -0.19 -0.01 0.00 0.05 0.00 12 1 0.13 -0.04 0.10 -0.38 0.00 0.10 0.16 0.03 -0.10 13 1 -0.12 0.14 0.03 0.27 -0.29 -0.07 -0.05 0.03 0.00 14 1 -0.07 -0.09 0.00 0.17 0.25 0.00 -0.07 -0.11 0.00 15 8 -0.01 0.00 0.00 -0.05 0.05 0.02 0.00 0.00 0.00 16 16 0.00 0.01 0.09 0.01 0.00 0.14 0.00 0.00 0.08 17 8 -0.01 -0.01 -0.19 -0.01 -0.01 -0.27 0.00 0.00 -0.13 18 1 0.66 -0.12 0.05 0.15 -0.10 0.02 -0.71 0.06 -0.04 19 1 -0.03 0.01 0.01 0.06 0.06 -0.06 0.02 -0.01 0.00 28 29 30 A A A Frequencies -- 1114.5299 1151.4982 1155.3991 Red. masses -- 5.7772 1.2207 1.3541 Frc consts -- 4.2281 0.9536 1.0650 IR Inten -- 37.1560 4.8550 4.1007 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.26 -0.15 0.00 0.04 0.03 0.02 -0.02 0.00 2 6 0.10 0.10 0.04 -0.01 -0.06 0.03 0.03 0.00 0.01 3 6 -0.05 0.09 0.00 0.01 -0.04 -0.01 0.02 0.00 -0.01 4 6 0.09 -0.05 0.00 -0.04 0.01 0.00 0.00 0.01 0.01 5 1 0.07 0.01 0.03 0.28 0.07 -0.01 -0.39 -0.09 0.06 6 1 0.61 -0.10 -0.18 0.58 0.00 -0.17 0.16 -0.01 -0.04 7 6 -0.01 0.00 -0.01 0.01 0.05 0.00 -0.04 -0.05 0.00 8 6 -0.02 -0.11 -0.01 0.00 0.04 0.00 -0.05 0.05 0.01 9 1 0.03 -0.10 -0.12 0.01 0.05 0.07 -0.02 0.00 -0.01 10 6 -0.02 -0.03 0.00 -0.01 -0.03 0.00 0.07 0.06 -0.01 11 6 -0.09 0.05 0.02 -0.01 0.00 0.00 0.08 -0.05 -0.02 12 1 0.24 -0.07 -0.05 -0.03 0.03 0.02 -0.48 0.02 0.08 13 1 -0.08 0.05 0.02 0.18 -0.30 -0.06 -0.17 0.40 0.06 14 1 -0.07 0.07 0.02 -0.08 -0.15 0.00 -0.16 -0.52 -0.02 15 8 -0.28 0.18 0.09 0.01 0.00 -0.05 -0.01 0.01 -0.01 16 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.05 -0.05 -0.01 0.04 0.06 0.00 -0.09 -0.01 0.00 19 1 -0.26 -0.10 0.00 -0.59 0.07 0.14 -0.19 0.01 0.04 31 32 33 A A A Frequencies -- 1162.5027 1204.4217 1235.0038 Red. masses -- 1.3675 1.1581 1.1517 Frc consts -- 1.0888 0.9898 1.0350 IR Inten -- 22.1930 39.4113 44.0202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.04 -0.01 -0.01 0.00 -0.02 0.01 0.01 2 6 -0.02 0.06 0.03 0.02 0.01 0.00 -0.01 0.03 0.00 3 6 0.00 0.06 0.00 -0.03 0.00 0.02 -0.06 -0.01 0.01 4 6 0.03 -0.02 0.00 -0.07 -0.07 -0.04 -0.04 0.04 0.02 5 1 -0.26 -0.09 0.05 -0.05 -0.01 0.01 0.28 0.01 -0.04 6 1 0.29 -0.07 -0.13 -0.03 0.01 0.02 -0.01 -0.05 -0.07 7 6 -0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 -0.01 -0.01 8 6 0.02 -0.06 -0.01 -0.01 0.02 0.00 0.02 0.02 0.00 9 1 0.10 -0.04 -0.06 0.45 0.22 0.46 0.27 -0.16 -0.39 10 6 -0.01 0.01 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 11 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 12 1 0.27 -0.03 -0.05 0.27 0.04 -0.02 0.35 0.05 -0.05 13 1 -0.26 0.38 0.08 -0.06 0.12 0.02 -0.14 0.21 0.04 14 1 0.24 0.48 0.01 -0.07 -0.15 0.00 -0.19 -0.39 0.00 15 8 0.04 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 17 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.02 -0.05 0.00 0.40 0.48 -0.08 0.24 -0.42 0.12 19 1 -0.42 0.00 0.11 0.02 0.01 -0.01 0.04 -0.08 0.03 34 35 36 A A A Frequencies -- 1242.6941 1245.3250 1275.8387 Red. masses -- 1.1656 1.2201 1.4344 Frc consts -- 1.0605 1.1149 1.3757 IR Inten -- 19.1901 4.0718 45.4889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.03 -0.07 -0.01 0.00 0.01 0.00 2 6 -0.06 -0.02 0.00 0.06 0.01 -0.01 -0.07 -0.04 0.00 3 6 0.03 -0.04 -0.01 -0.03 0.03 0.01 0.05 0.01 -0.01 4 6 0.01 0.00 0.00 -0.02 0.01 0.01 -0.10 0.02 0.02 5 1 0.27 0.02 -0.04 -0.29 -0.03 0.05 0.20 -0.01 -0.04 6 1 0.27 0.31 0.33 0.00 0.30 0.42 0.41 -0.01 -0.14 7 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.03 0.01 8 6 0.05 0.01 -0.01 -0.05 0.00 0.01 -0.01 0.03 0.00 9 1 -0.25 0.04 0.11 0.27 -0.08 -0.21 0.35 -0.03 -0.12 10 6 -0.03 0.00 0.01 0.03 -0.01 -0.01 0.05 -0.04 -0.01 11 6 -0.01 -0.03 0.00 0.01 0.04 0.00 0.05 -0.01 -0.01 12 1 0.14 0.01 -0.02 -0.02 0.00 0.00 -0.32 0.00 0.05 13 1 -0.24 0.32 0.07 0.22 -0.28 -0.06 -0.02 0.06 0.01 14 1 -0.04 -0.08 0.00 0.03 0.06 0.00 0.22 0.35 0.00 15 8 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.04 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 0.11 -0.03 0.20 -0.21 0.06 0.24 -0.11 0.05 19 1 0.14 0.48 -0.25 -0.18 0.47 -0.18 0.48 -0.03 -0.10 37 38 39 A A A Frequencies -- 1282.1245 1304.2951 1347.8005 Red. masses -- 2.0810 1.3123 4.2170 Frc consts -- 2.0155 1.3153 4.5135 IR Inten -- 33.1402 16.4638 1.8393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.07 0.03 -0.11 -0.02 0.03 -0.13 -0.06 0.02 2 6 0.05 0.16 0.01 0.04 -0.01 -0.01 0.21 0.05 -0.03 3 6 -0.06 0.13 0.02 -0.04 -0.01 0.00 0.24 -0.05 -0.05 4 6 0.09 -0.07 -0.02 0.06 -0.01 -0.01 -0.17 0.07 0.03 5 1 0.65 0.02 -0.11 -0.33 -0.04 0.05 -0.45 0.10 0.08 6 1 0.09 -0.04 -0.02 0.52 -0.05 -0.20 0.13 -0.07 -0.09 7 6 0.03 -0.05 -0.01 0.03 -0.01 0.00 0.10 0.15 0.00 8 6 -0.01 -0.06 0.00 -0.05 0.00 0.01 0.14 -0.11 -0.03 9 1 0.09 0.01 0.09 -0.18 0.00 0.04 0.13 0.03 -0.03 10 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.14 -0.11 0.01 11 6 -0.01 -0.01 0.00 0.02 0.04 0.00 -0.16 0.07 0.03 12 1 -0.60 -0.10 0.09 0.34 0.03 -0.05 -0.42 -0.15 0.05 13 1 0.06 -0.10 -0.02 0.17 -0.21 -0.05 -0.32 0.17 0.07 14 1 -0.08 -0.16 0.00 -0.09 -0.18 0.00 -0.24 -0.11 0.03 15 8 0.03 0.00 -0.02 0.00 0.03 0.00 0.00 0.01 0.00 16 16 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.01 0.10 -0.05 -0.12 0.02 -0.02 0.07 0.00 0.04 19 1 0.05 0.01 -0.03 0.50 -0.07 -0.09 0.14 -0.09 -0.01 40 41 42 A A A Frequencies -- 1477.8446 1535.3056 1645.1258 Red. masses -- 4.6888 4.9089 10.4015 Frc consts -- 6.0335 6.8175 16.5861 IR Inten -- 18.5135 35.4976 0.9159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 2 6 0.26 -0.05 -0.05 0.17 0.19 -0.01 -0.11 -0.32 -0.01 3 6 -0.24 -0.11 0.03 0.23 -0.16 -0.05 0.17 0.44 0.01 4 6 0.08 0.00 -0.01 -0.07 0.05 0.02 0.00 -0.03 0.00 5 1 0.09 0.15 0.00 0.48 0.09 -0.07 -0.18 0.07 0.03 6 1 0.07 -0.02 -0.05 -0.11 -0.05 -0.02 0.12 0.04 0.03 7 6 -0.06 0.17 0.03 -0.20 0.04 0.04 0.34 0.19 -0.04 8 6 0.01 0.18 0.02 -0.20 -0.08 0.03 -0.26 -0.13 0.03 9 1 -0.12 0.00 0.00 -0.09 0.02 0.03 0.20 0.00 -0.04 10 6 0.20 -0.12 -0.04 0.00 0.23 0.02 0.08 0.19 0.00 11 6 -0.17 -0.17 0.01 0.04 -0.22 -0.03 -0.26 -0.40 0.01 12 1 -0.05 0.14 0.02 0.49 -0.01 -0.08 0.02 -0.04 -0.01 13 1 -0.22 0.47 0.08 0.21 -0.14 -0.05 0.07 0.06 -0.01 14 1 0.17 0.52 0.02 0.18 0.15 -0.02 0.02 0.14 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.04 0.00 -0.07 0.03 -0.01 0.07 0.01 0.00 19 1 0.06 -0.04 0.01 -0.08 -0.06 0.04 0.08 0.05 -0.06 43 44 45 A A A Frequencies -- 1647.6792 2648.0081 2663.5248 Red. masses -- 10.6679 1.0840 1.0861 Frc consts -- 17.0638 4.4784 4.5397 IR Inten -- 16.7773 51.2191 102.2730 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.02 -0.01 0.08 0.00 0.00 0.00 2 6 0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 0.23 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 5 1 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.15 0.03 -0.01 -0.09 0.45 -0.33 0.00 0.00 0.00 7 6 -0.35 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 0.00 -0.05 0.00 0.00 0.00 -0.04 0.62 -0.27 10 6 -0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 -0.02 0.03 0.00 0.00 0.01 0.06 -0.16 -0.71 19 1 0.10 0.01 -0.02 -0.17 -0.34 -0.73 0.00 0.00 -0.01 46 47 48 A A A Frequencies -- 2711.6418 2732.1193 2747.7564 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5289 4.6095 4.7578 IR Inten -- 65.6068 102.8159 26.1311 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 0.00 0.00 5 1 0.00 -0.05 -0.01 0.00 0.01 0.00 -0.05 0.61 0.07 6 1 -0.15 0.62 -0.51 0.01 -0.03 0.02 0.00 0.02 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 9 1 0.00 0.03 -0.02 -0.03 0.64 -0.33 0.00 0.04 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 12 1 0.00 0.00 0.00 0.01 -0.11 -0.01 -0.02 0.35 0.04 13 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 0.04 14 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.22 -0.09 15 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.03 -0.05 0.11 0.67 0.00 0.00 0.03 19 1 0.12 0.20 0.52 -0.01 -0.01 -0.02 0.00 0.01 0.02 49 50 51 A A A Frequencies -- 2752.4849 2757.7569 2767.2894 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2407 205.9868 130.5985 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.05 0.63 0.07 -0.02 0.30 0.03 0.03 -0.33 -0.04 6 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 7 6 0.00 -0.05 -0.01 0.01 -0.02 0.00 0.00 0.03 0.00 8 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 9 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 0.05 -0.02 10 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 11 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.04 0.02 0.01 12 1 0.03 -0.44 -0.04 -0.05 0.68 0.07 -0.03 0.44 0.04 13 1 0.51 0.36 -0.05 0.23 0.16 -0.02 0.45 0.32 -0.05 14 1 0.10 -0.05 -0.02 -0.53 0.25 0.11 0.54 -0.26 -0.11 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 0.04 19 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.937092448.846912931.46109 X 0.99998 0.00115 -0.00655 Y -0.00098 0.99966 0.02610 Z 0.00657 -0.02609 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10312 0.03537 0.02955 Rotational constants (GHZ): 2.14866 0.73698 0.61565 Zero-point vibrational energy 355783.3 (Joules/Mol) 85.03426 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.23 139.91 203.33 324.42 366.72 (Kelvin) 423.54 487.70 565.45 590.08 628.81 654.36 818.27 883.29 919.63 954.17 1074.71 1140.62 1191.43 1229.94 1256.75 1291.31 1357.98 1397.28 1416.37 1522.18 1539.83 1572.36 1603.56 1656.75 1662.36 1672.58 1732.89 1776.89 1787.96 1791.74 1835.65 1844.69 1876.59 1939.18 2126.29 2208.96 2366.97 2370.64 3809.89 3832.21 3901.44 3930.91 3953.40 3960.21 3967.79 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099708 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021700 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.335 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.891 Vibration 1 0.593 1.984 5.969 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137228D-45 -45.862559 -105.602444 Total V=0 0.293707D+17 16.467914 37.918772 Vib (Bot) 0.182362D-59 -59.739065 -137.554282 Vib (Bot) 1 0.740619D+01 0.869595 2.002316 Vib (Bot) 2 0.211152D+01 0.324596 0.747409 Vib (Bot) 3 0.143832D+01 0.157855 0.363475 Vib (Bot) 4 0.875213D+00 -0.057886 -0.133288 Vib (Bot) 5 0.763954D+00 -0.116933 -0.269248 Vib (Bot) 6 0.648067D+00 -0.188380 -0.433761 Vib (Bot) 7 0.548152D+00 -0.261099 -0.601202 Vib (Bot) 8 0.455827D+00 -0.341200 -0.785642 Vib (Bot) 9 0.431347D+00 -0.365174 -0.840843 Vib (Bot) 10 0.396472D+00 -0.401787 -0.925150 Vib (Bot) 11 0.375583D+00 -0.425295 -0.979277 Vib (Bot) 12 0.270955D+00 -0.567103 -1.305803 Vib (Bot) 13 0.239736D+00 -0.620267 -1.428219 Vib (V=0) 0.390307D+03 2.591407 5.966935 Vib (V=0) 1 0.792304D+01 0.898892 2.069776 Vib (V=0) 2 0.266991D+01 0.426497 0.982046 Vib (V=0) 3 0.202275D+01 0.305942 0.704457 Vib (V=0) 4 0.150797D+01 0.178392 0.410763 Vib (V=0) 5 0.141303D+01 0.150152 0.345737 Vib (V=0) 6 0.131853D+01 0.120090 0.276517 Vib (V=0) 7 0.124194D+01 0.094100 0.216673 Vib (V=0) 8 0.117659D+01 0.070626 0.162623 Vib (V=0) 9 0.116035D+01 0.064588 0.148720 Vib (V=0) 10 0.113811D+01 0.056186 0.129373 Vib (V=0) 11 0.112535D+01 0.051288 0.118094 Vib (V=0) 12 0.106870D+01 0.028855 0.066440 Vib (V=0) 13 0.105450D+01 0.023048 0.053069 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879008D+06 5.943993 13.686549 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003462 0.000007651 -0.000002977 2 6 0.000011633 -0.000014704 0.000002146 3 6 0.000004878 0.000015878 -0.000000934 4 6 -0.000007505 0.000005496 -0.000005117 5 1 0.000001125 0.000001124 0.000000361 6 1 0.000001668 -0.000003077 -0.000000566 7 6 -0.000008700 -0.000004620 -0.000000872 8 6 -0.000015106 -0.000003704 -0.000001729 9 1 0.000002643 -0.000000637 0.000001658 10 6 0.000012624 -0.000007986 0.000000509 11 6 -0.000002010 0.000013395 -0.000000400 12 1 0.000002830 0.000000183 0.000000668 13 1 -0.000002619 0.000000743 0.000000019 14 1 -0.000000206 -0.000002575 0.000000481 15 8 0.000000544 0.000000071 0.000004178 16 16 -0.000000366 -0.000003410 -0.000002292 17 8 -0.000000407 -0.000000141 0.000000338 18 1 0.000001567 -0.000000962 0.000003491 19 1 0.000000869 -0.000002727 0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015878 RMS 0.000005433 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012140 RMS 0.000002264 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 --- 0.00033 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02664 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07471 0.08148 0.08910 0.09104 Eigenvalues --- 0.09384 0.10663 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15870 0.16010 Eigenvalues --- 0.16695 0.19257 0.20706 0.24243 0.24998 Eigenvalues --- 0.25242 0.25460 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35814 0.37866 0.40882 Eigenvalues --- 0.48204 0.49711 0.52466 0.53121 0.54000 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 83.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037909 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84452 0.00000 0.00000 -0.00002 -0.00002 2.84451 R2 2.09961 0.00000 0.00000 0.00001 0.00001 2.09963 R3 2.69691 0.00000 0.00000 -0.00001 -0.00001 2.69690 R4 2.10122 0.00000 0.00000 0.00001 0.00001 2.10124 R5 2.65453 0.00001 0.00000 0.00005 0.00005 2.65458 R6 2.65773 -0.00001 0.00000 -0.00004 -0.00004 2.65769 R7 2.81650 0.00000 0.00000 0.00002 0.00002 2.81652 R8 2.66252 -0.00001 0.00000 -0.00004 -0.00004 2.66248 R9 2.09408 0.00000 0.00000 0.00001 0.00001 2.09409 R10 3.44489 0.00000 0.00000 0.00001 0.00001 3.44490 R11 2.09681 0.00000 0.00000 -0.00002 -0.00002 2.09679 R12 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R13 2.63328 0.00001 0.00000 0.00004 0.00004 2.63332 R14 2.63285 0.00001 0.00000 0.00004 0.00004 2.63290 R15 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R16 2.64570 -0.00001 0.00000 -0.00005 -0.00005 2.64565 R17 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R18 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R19 3.18851 0.00000 0.00000 -0.00003 -0.00003 3.18848 R20 2.76653 0.00000 0.00000 0.00001 0.00001 2.76654 A1 1.95181 0.00000 0.00000 0.00003 0.00003 1.95183 A2 2.00162 0.00000 0.00000 -0.00005 -0.00005 2.00158 A3 1.92873 0.00000 0.00000 0.00002 0.00002 1.92875 A4 1.78356 0.00000 0.00000 0.00001 0.00001 1.78357 A5 1.90902 0.00000 0.00000 -0.00005 -0.00005 1.90897 A6 1.88230 0.00000 0.00000 0.00004 0.00004 1.88234 A7 2.16008 0.00000 0.00000 -0.00002 -0.00002 2.16006 A8 2.03648 0.00000 0.00000 0.00003 0.00003 2.03651 A9 2.08627 0.00000 0.00000 -0.00001 -0.00001 2.08626 A10 2.14543 0.00000 0.00000 0.00006 0.00006 2.14548 A11 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A12 2.05713 0.00000 0.00000 -0.00005 -0.00005 2.05707 A13 1.93654 0.00000 0.00000 -0.00009 -0.00009 1.93645 A14 1.98413 0.00000 0.00000 0.00012 0.00012 1.98425 A15 1.91349 0.00000 0.00000 -0.00001 -0.00001 1.91348 A16 1.89564 0.00000 0.00000 -0.00005 -0.00005 1.89559 A17 1.85348 0.00000 0.00000 0.00003 0.00003 1.85352 A18 1.87504 0.00000 0.00000 -0.00001 -0.00001 1.87503 A19 2.08850 0.00000 0.00000 0.00002 0.00002 2.08852 A20 2.10882 0.00000 0.00000 0.00001 0.00001 2.10883 A21 2.08587 0.00000 0.00000 -0.00003 -0.00003 2.08584 A22 2.10867 0.00000 0.00000 0.00000 0.00000 2.10868 A23 2.08770 0.00000 0.00000 0.00004 0.00004 2.08774 A24 2.08680 0.00000 0.00000 -0.00004 -0.00004 2.08676 A25 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A26 2.09573 0.00000 0.00000 -0.00004 -0.00004 2.09569 A27 2.09475 0.00000 0.00000 0.00004 0.00004 2.09479 A28 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A29 2.09735 0.00000 0.00000 -0.00004 -0.00004 2.09731 A30 2.09638 0.00000 0.00000 0.00004 0.00004 2.09642 A31 2.05605 0.00000 0.00000 -0.00002 -0.00002 2.05603 A32 1.69648 0.00000 0.00000 0.00011 0.00011 1.69659 A33 1.87772 0.00000 0.00000 -0.00005 -0.00005 1.87767 A34 1.91642 0.00000 0.00000 -0.00003 -0.00003 1.91639 D1 2.25459 0.00000 0.00000 0.00048 0.00048 2.25507 D2 -0.91607 0.00000 0.00000 0.00050 0.00050 -0.91557 D3 0.23435 0.00000 0.00000 0.00048 0.00048 0.23483 D4 -2.93632 0.00000 0.00000 0.00051 0.00051 -2.93581 D5 -1.89747 0.00000 0.00000 0.00045 0.00045 -1.89702 D6 1.21505 0.00000 0.00000 0.00048 0.00048 1.21552 D7 -0.84715 0.00000 0.00000 -0.00042 -0.00042 -0.84756 D8 -2.96244 0.00000 0.00000 -0.00043 -0.00043 -2.96287 D9 1.30968 0.00000 0.00000 -0.00039 -0.00039 1.30928 D10 -0.04910 0.00000 0.00000 0.00008 0.00008 -0.04902 D11 3.11335 0.00000 0.00000 0.00006 0.00006 3.11340 D12 3.12235 0.00000 0.00000 0.00006 0.00006 3.12240 D13 0.00161 0.00000 0.00000 0.00003 0.00003 0.00164 D14 0.02226 0.00000 0.00000 -0.00003 -0.00003 0.02222 D15 -3.11711 0.00000 0.00000 -0.00003 -0.00003 -3.11714 D16 3.13607 0.00000 0.00000 -0.00001 -0.00001 3.13606 D17 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D18 2.54789 0.00000 0.00000 -0.00069 -0.00069 2.54720 D19 0.40527 0.00000 0.00000 -0.00064 -0.00064 0.40462 D20 -1.69351 0.00000 0.00000 -0.00071 -0.00071 -1.69422 D21 -0.61430 0.00000 0.00000 -0.00067 -0.00067 -0.61496 D22 -2.75692 0.00000 0.00000 -0.00062 -0.00062 -2.75754 D23 1.42749 0.00000 0.00000 -0.00069 -0.00069 1.42680 D24 -0.00010 0.00000 0.00000 -0.00004 -0.00004 -0.00014 D25 -3.13866 0.00000 0.00000 -0.00001 -0.00001 -3.13867 D26 -3.12189 0.00000 0.00000 -0.00006 -0.00006 -3.12195 D27 0.02273 0.00000 0.00000 -0.00004 -0.00004 0.02270 D28 -0.79707 0.00000 0.00000 0.00060 0.00060 -0.79647 D29 1.18335 0.00000 0.00000 0.00059 0.00059 1.18395 D30 -2.96200 0.00000 0.00000 0.00067 0.00067 -2.96133 D31 -0.98158 0.00000 0.00000 0.00066 0.00066 -0.98091 D32 1.32328 0.00000 0.00000 0.00066 0.00066 1.32394 D33 -2.97949 0.00000 0.00000 0.00066 0.00066 -2.97883 D34 0.00343 0.00000 0.00000 -0.00002 -0.00002 0.00340 D35 -3.14083 0.00000 0.00000 -0.00002 -0.00002 -3.14086 D36 -3.13595 0.00000 0.00000 -0.00001 -0.00001 -3.13596 D37 0.00298 0.00000 0.00000 -0.00002 -0.00002 0.00297 D38 0.00022 0.00000 0.00000 0.00001 0.00001 0.00024 D39 -3.13925 0.00000 0.00000 0.00001 0.00001 -3.13924 D40 3.13879 0.00000 0.00000 -0.00001 -0.00001 3.13877 D41 -0.00069 0.00000 0.00000 -0.00001 -0.00001 -0.00070 D42 -0.00187 0.00000 0.00000 0.00002 0.00002 -0.00185 D43 -3.14080 0.00000 0.00000 0.00002 0.00002 -3.14078 D44 3.13760 0.00000 0.00000 0.00002 0.00002 3.13762 D45 -0.00133 0.00000 0.00000 0.00002 0.00002 -0.00131 D46 1.06464 0.00000 0.00000 -0.00010 -0.00010 1.06454 D47 -0.88427 0.00000 0.00000 -0.00008 -0.00008 -0.88435 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001508 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-3.529502D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5053 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1111 -DE/DX = 0.0 ! ! R3 R(1,15) 1.4271 -DE/DX = 0.0 ! ! R4 R(1,19) 1.1119 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4047 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4064 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4904 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4089 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1081 -DE/DX = 0.0 ! ! R10 R(4,16) 1.823 -DE/DX = 0.0 ! ! R11 R(4,18) 1.1096 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0898 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3935 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3932 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0888 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0888 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0883 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.8303 -DE/DX = 0.0 ! ! A2 A(2,1,15) 114.6844 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.508 -DE/DX = 0.0 ! ! A4 A(6,1,15) 102.1904 -DE/DX = 0.0 ! ! A5 A(6,1,19) 109.3785 -DE/DX = 0.0 ! ! A6 A(15,1,19) 107.8477 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.7637 -DE/DX = 0.0 ! ! A8 A(1,2,7) 116.6814 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.5342 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.9239 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.2009 -DE/DX = 0.0 ! ! A12 A(4,3,8) 117.8648 -DE/DX = 0.0 ! ! A13 A(3,4,9) 110.9555 -DE/DX = 0.0 ! ! A14 A(3,4,16) 113.6822 -DE/DX = 0.0 ! ! A15 A(3,4,18) 109.6348 -DE/DX = 0.0 ! ! A16 A(9,4,16) 108.6124 -DE/DX = 0.0 ! ! A17 A(9,4,18) 106.1968 -DE/DX = 0.0 ! ! A18 A(16,4,18) 107.4318 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.662 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.8265 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.5114 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.8181 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.6166 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.5651 -DE/DX = 0.0 ! ! A25 A(8,10,11) 119.9033 -DE/DX = 0.0 ! ! A26 A(8,10,13) 120.0765 -DE/DX = 0.0 ! ! A27 A(11,10,13) 120.0202 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.7167 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.1695 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.1136 -DE/DX = 0.0 ! ! A31 A(1,15,16) 117.8029 -DE/DX = 0.0 ! ! A32 A(4,16,15) 97.2009 -DE/DX = 0.0 ! ! A33 A(4,16,17) 107.5856 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.8028 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 129.1785 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -52.4872 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 13.4272 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -168.2386 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -108.7171 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) 69.6171 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -48.5379 -DE/DX = 0.0 ! ! D8 D(6,1,15,16) -169.7354 -DE/DX = 0.0 ! ! D9 D(19,1,15,16) 75.0389 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -2.8135 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 178.3816 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) 178.8972 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) 0.0923 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) 1.2752 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) -178.5974 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) 179.6836 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) -0.1889 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 145.9833 -DE/DX = 0.0 ! ! D19 D(2,3,4,16) 23.2201 -DE/DX = 0.0 ! ! D20 D(2,3,4,18) -97.031 -DE/DX = 0.0 ! ! D21 D(8,3,4,9) -35.1967 -DE/DX = 0.0 ! ! D22 D(8,3,4,16) -157.9599 -DE/DX = 0.0 ! ! D23 D(8,3,4,18) 81.789 -DE/DX = 0.0 ! ! D24 D(2,3,8,10) -0.0059 -DE/DX = 0.0 ! ! D25 D(2,3,8,12) -179.8321 -DE/DX = 0.0 ! ! D26 D(4,3,8,10) -178.8712 -DE/DX = 0.0 ! ! D27 D(4,3,8,12) 1.3026 -DE/DX = 0.0 ! ! D28 D(3,4,16,15) -45.6685 -DE/DX = 0.0 ! ! D29 D(3,4,16,17) 67.8011 -DE/DX = 0.0 ! ! D30 D(9,4,16,15) -169.7099 -DE/DX = 0.0 ! ! D31 D(9,4,16,17) -56.2403 -DE/DX = 0.0 ! ! D32 D(18,4,16,15) 75.8183 -DE/DX = 0.0 ! ! D33 D(18,4,16,17) -170.7121 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) 0.1963 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) -179.9564 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) -179.6765 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) 0.1709 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) 0.0129 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) -179.8656 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) 179.8392 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) -0.0393 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) -0.1072 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) -179.9546 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) 179.7713 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) -0.0761 -DE/DX = 0.0 ! ! D46 D(1,15,16,4) 60.9991 -DE/DX = 0.0 ! ! D47 D(1,15,16,17) -50.6651 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RPM6|ZDO|C8H8O2S1|KZ1015|14-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.956626734,-1.3087949014,0.0299740957|C,-2 .293726176,0.0422995907,-0.0001056216|C,-2.9978318221,1.2577678155,0.0 101426573|C,-4.4862870833,1.3319023987,-0.0091973532|H,-0.3389969792,- 0.8860253373,-0.0067351615|H,-2.5768192232,-1.9733750117,-0.7753525628 |C,-0.8873872329,0.0557834675,-0.0040164834|C,-2.2781630783,2.46904133 84,0.0143301469|H,-4.8476024263,2.1986840734,0.5791164458|C,-0.8849308 285,2.4715471879,0.0085611625|C,-0.1848126207,1.2591754789,-0.00179959 76|H,-2.817070901,3.4151012899,0.0250419971|H,-0.3409408162,3.41469638 41,0.0140998404|H,0.9034408543,1.257133363,-0.0055849566|O,-4.35955308 93,-1.2902869732,-0.2311776451|S,-5.3025892739,-0.1745951205,0.6131263 271|O,-5.020380726,-0.2706474103,2.046435997|H,-4.8379850661,1.4952359 389,-1.048818924|H,-2.8000036874,-1.7976781123,1.0162946459||Version=E M64W-G09RevD.01|State=1-A|HF=-0.0780083|RMSD=8.787e-010|RMSF=5.433e-00 6|ZeroPoint=0.1355107|Thermal=0.145011|Dipole=0.1540459,0.5905552,-1.0 874013|DipoleDeriv=0.5821733,0.1936696,0.021208,0.2197675,-0.1313028,- 0.1305223,0.2167916,-0.1162827,-0.1991665,-0.3247559,-0.0334143,-0.017 1417,0.1738466,0.0634106,-0.0077099,-0.0224384,-0.0007479,-0.0681964,0 .5906159,0.1026411,-0.0554854,-0.1793923,-0.1495845,0.0175292,0.046516 1,0.0289593,0.1361163,-0.9028991,-0.2032371,0.0413653,0.110566,-0.7420 343,0.1321173,-0.0043442,0.1438264,-0.7964848,0.1507795,-0.0939449,-0. 0033889,-0.1035417,0.2140282,0.0033837,0.0021552,-0.000208,0.1466221,- 0.0029855,0.006778,0.0090395,-0.0386211,0.1979004,0.05395,-0.0571683,0 .0859476,0.2002146,-0.0548974,0.0909638,0.003109,0.0643535,-0.1752419, -0.0006662,-0.0038375,-0.005485,-0.1430401,-0.2863964,0.1060633,0.0176 634,-0.0029121,-0.2219874,0.0069919,-0.0064576,0.0002203,-0.2196119,0. 1989017,-0.0592856,0.007621,-0.0583474,0.2672136,-0.0022681,0.0253703, 0.0827078,0.1874681,-0.1513073,-0.1558383,0.0038398,-0.0440003,-0.1315 793,0.0067938,-0.0031042,-0.0015136,-0.1175326,-0.3009598,-0.0152625,0 .0083708,-0.0788371,-0.2450327,0.0022997,0.0050286,-0.0004636,-0.17952 97,0.1195785,-0.0825251,0.002611,-0.0656575,0.2591144,-0.0063977,0.002 2755,0.0020002,0.1568028,0.1409332,0.098595,-0.0011391,0.1142034,0.253 4222,-0.0055368,0.0024773,0.0017689,0.147757,0.3281703,0.0154633,-0.00 71444,-0.0032669,0.0815277,-0.0000217,0.0008102,0.0002353,0.1554191,-1 .0839606,0.2116032,0.2271522,-0.0522974,-0.660447,-0.0650657,0.0281839 ,-0.0961796,-0.5990658,1.450725,-0.0235733,-0.0723476,0.17517,1.458595 5,0.0438108,-0.9791133,-0.0952778,1.7834923,-0.6524019,-0.0517411,-0.2 354405,-0.1317384,-0.6337377,-0.0220658,0.7001827,0.1390284,-1.039265, 0.1652016,-0.0519782,0.0407333,-0.0731622,0.1507312,-0.0013158,0.04014 55,-0.0788494,0.2864254,0.0335104,-0.0550013,0.0093395,-0.0261731,0.14 49743,-0.0252647,0.0065829,-0.0896122,0.1616137|Polar=114.3777398,7.11 92037,106.1829189,-10.8087198,-0.4376587,51.8968078|HyperPolar=154.719 0038,29.8065238,-79.8410966,2.3792405,35.2108135,-18.6910388,40.108745 1,-33.4540704,19.975261,-105.2276483|PG=C01 [X(C8H8O2S1)]|NImag=0||0.4 5359539,0.01846946,0.45670266,0.00764189,0.01380733,0.39383671,-0.0784 8826,-0.05715334,0.00229026,0.65345793,-0.06412409,-0.19684633,0.00322 956,-0.00123972,0.68583930,0.00164127,0.00466129,-0.06039521,-0.002595 48,-0.00331811,0.16033868,0.01215835,-0.00252707,0.00106546,-0.1427768 0,0.15489897,0.00042684,0.68610567,0.00494484,-0.04378828,-0.00025071, 0.02976721,-0.25204326,-0.00127831,-0.01802030,0.65105936,-0.00006065, 0.00039105,0.00459591,0.00029496,-0.00149357,-0.06393678,0.00378127,0. 00220765,0.16349157,-0.00373925,-0.00249704,-0.00345544,-0.03306839,0. 01670078,0.00048531,-0.24535121,0.00925692,-0.00144020,0.47286000,-0.0 0377663,-0.00236224,-0.00067499,0.02739457,-0.00535440,0.00093288,0.01 352788,-0.05354054,-0.00152099,-0.02606595,0.36064388,-0.00127181,0.00 192766,-0.00056979,0.00037087,0.00075782,0.00460704,-0.00201896,-0.001 44239,-0.06050649,0.00782027,0.02313771,0.37602155,-0.00304861,-0.0003 1270,-0.00005630,-0.03112426,0.02617390,0.00021343,-0.00296989,-0.0007 6159,-0.00001512,-0.00023458,0.00046562,0.00006408,0.11133737,-0.00026 210,0.00037084,-0.00000983,0.01176194,-0.00166696,-0.00006606,0.000397 27,-0.00027315,0.00004246,-0.00055258,-0.00008100,0.00006313,-0.093779 15,0.21720270,0.00013397,0.00000070,-0.00138016,-0.00002437,-0.0000940 6,0.00580339,0.00005660,-0.00003461,0.00528864,0.00000460,-0.00001747, -0.00048775,-0.00035339,0.00063833,0.02331834,-0.04703780,0.03220507,0 .03930209,0.00543463,-0.00640360,-0.00463344,-0.00103190,-0.00070167,- 0.00013707,0.00138301,-0.00000728,-0.00055639,-0.00044183,-0.00035256, -0.00017035,0.07978582,0.03376857,-0.09260496,-0.07472078,-0.00022780, -0.03199421,-0.01990139,-0.00130721,-0.00084859,-0.00011889,-0.0001393 6,0.00050234,-0.00012166,-0.00044508,0.00012001,-0.00026559,-0.0450774 2,0.12294172,0.04280643,-0.07757683,-0.12764077,-0.00158738,-0.0091671 1,0.00033527,0.00026056,0.00024224,-0.00009299,0.00043259,0.00024981,- 0.00041350,-0.00032024,-0.00005902,0.00018105,-0.05555420,0.09700696,0 .14677919,-0.03257504,-0.02401668,0.00089635,-0.29987803,-0.05819897,0 .00019190,-0.04371427,0.13587819,0.00100314,0.00062763,0.00004465,0.00 041042,-0.08071984,0.08030588,0.00032126,-0.00091892,-0.00067078,-0.00 030716,0.63187673,-0.02875921,-0.00873028,0.00081799,0.06449315,-0.090 64374,-0.00031994,0.02817777,0.05342978,0.00027195,0.00260120,-0.00217 899,-0.00034320,0.08058239,-0.17173781,-0.00039261,-0.00134068,-0.0011 5301,-0.00012354,0.03544906,0.63750722,0.00035488,0.00016177,0.0050545 0,0.00135916,0.00001767,-0.06434522,0.00058541,0.00007878,0.00458481,- 0.00039702,0.00008981,0.00557168,0.00021222,-0.00040341,-0.04188418,-0 .00013676,-0.00044110,-0.00003334,-0.00207216,0.00099493,0.14134676,-0 .00258186,0.00146561,-0.00035075,0.09984755,-0.05313322,-0.00083560,-0 .13855322,-0.02424560,0.00089794,-0.04169057,-0.02886044,-0.00047333,0 .00032462,-0.00028832,0.00003629,0.00024562,-0.00003584,0.00003947,-0. 08975834,-0.04747782,-0.00032296,0.66614670,0.00137786,-0.00083529,-0. 00013935,0.05200024,-0.09017938,-0.00056077,-0.14850244,-0.24610928,-0 .00028824,-0.01997237,-0.00258603,-0.00081669,-0.00014240,0.00058860,0 .00002296,-0.00015865,-0.00049440,0.00017700,-0.04569778,-0.03570881,- 0.00033398,0.01172562,0.59948803,0.00028004,0.00011693,0.00561500,-0.0 0065747,-0.00036361,0.00489907,0.00011588,-0.00132010,-0.06511353,-0.0 0084645,-0.00069759,0.00677827,0.00001431,-0.00003858,0.00008707,0.000 37008,0.00067482,-0.00008205,0.00031002,0.00034155,-0.00299640,-0.0023 0645,0.00350391,0.13991255,0.00005889,0.00015141,0.00039291,-0.0023523 9,-0.00018770,0.00000432,-0.02474481,0.02376628,0.01551962,-0.05111470 ,0.04249245,0.02982790,-0.00010952,0.00004875,0.00003002,-0.00013301,0 .00001283,-0.00001363,-0.00031250,0.00028167,-0.00055848,-0.00270248,- 0.00027802,0.00048770,0.07286416,-0.00000307,0.00042888,0.00040459,-0. 00060216,0.00021809,-0.00011024,0.01517940,-0.00248252,-0.00457163,0.0 4663612,-0.14346696,-0.07673254,-0.00000910,-0.00000224,-0.00000370,-0 .00011422,-0.00005208,-0.00009872,0.00016467,0.00002869,-0.00002908,-0 .00074165,-0.00008995,-0.00011206,-0.05606560,0.17747979,0.00040674,-0 .00026328,-0.00008051,-0.00015488,-0.00026658,0.00005127,0.00688005,-0 .00365965,0.00206644,0.03122571,-0.07441740,-0.08448558,-0.00001200,-0 .00000603,0.00000922,0.00005335,-0.00000328,0.00001539,-0.00020968,0.0 0001878,-0.00003341,0.00047747,0.00025775,-0.00009800,-0.04132382,0.09 141267,0.09464916,0.00128148,0.00028683,0.00003752,-0.08998104,0.04593 686,0.00050701,-0.04628373,-0.13706354,-0.00070890,0.00083271,-0.00079 698,0.00029510,-0.00096252,-0.00174309,-0.00000867,-0.00007204,0.00033 382,-0.00006039,0.10187534,0.05461360,0.00040020,-0.33344009,0.0646217 9,0.00117474,0.00028086,0.00002875,0.00001860,0.65576231,0.00003401,-0 .00050894,0.00022254,0.04863413,-0.03416466,-0.00049628,-0.02788444,0. 05418208,0.00048722,-0.00261610,-0.00269457,0.00015629,-0.00139503,-0. 00217805,-0.00002504,-0.00012403,-0.00001539,0.00009434,-0.05504068,-0 .09520322,-0.00047196,-0.06784211,-0.09620035,0.00013697,0.00006922,-0 .00015321,-0.00016241,-0.01699034,0.62111883,-0.00007546,-0.00001141,0 .00004627,0.00065553,-0.00021614,-0.00296890,-0.00010480,0.00063283,0. 00465744,0.00002199,-0.00008649,0.00500453,-0.00000280,-0.00000580,0.0 0557430,0.00000573,-0.00000596,-0.00000385,-0.00062911,-0.00086167,0.0 0629268,0.00076133,-0.00037320,-0.06402753,-0.00027847,0.00016803,-0.0 0003532,-0.00213390,0.00332188,0.14157221,-0.00257463,0.00098400,-0.00 010989,-0.04389846,-0.03010198,0.00027040,-0.00630008,0.00002524,0.000 05696,-0.00093751,0.00023850,-0.00027750,0.00705094,0.00484020,-0.0000 0541,0.00002076,0.00008341,0.00013236,-0.15707291,-0.17024398,-0.00037 174,-0.04567868,0.03082721,0.00054005,0.00009222,-0.00019741,0.0000580 4,-0.15096903,0.16246493,0.00123211,0.61638297,0.00189662,0.00183108,- 0.00019478,-0.13833752,0.05045525,0.00074586,-0.00166547,-0.11792443,- 0.00076481,0.00028982,0.00120063,-0.00004469,-0.00946606,-0.04137761,- 0.00013815,0.00015632,0.00026838,-0.00013063,-0.03808279,-0.27199854,- 0.00001267,0.14012304,0.05264965,-0.00062102,0.00013487,-0.00013614,0. 00011604,0.02836722,-0.26068819,-0.00138196,0.00644833,0.65962519,0.00 001013,-0.00016377,0.00483057,-0.00048020,0.00029732,0.00536962,0.0000 1521,-0.00053536,-0.00329201,0.00004169,-0.00006654,0.00018807,-0.0000 0273,-0.00014077,0.00584094,-0.00006741,0.00050078,-0.00008993,0.00021 183,0.00007742,-0.06407647,0.00093202,0.00019338,0.00648652,-0.0000005 7,0.00002284,-0.00001552,0.00057846,-0.00202902,-0.06534007,-0.0021068 2,0.00262406,0.14028073,0.00044952,-0.00015266,0.00004844,-0.00115104, -0.00103466,0.00004146,0.00778316,-0.01062839,-0.00014314,-0.00118935, -0.00030373,-0.00020583,-0.00005717,0.00010511,0.00000003,-0.00005778, -0.00002944,0.00002422,0.00040274,-0.00023277,-0.00002135,-0.07890844, 0.07955998,0.00094970,-0.00059941,-0.00060782,0.00028221,-0.03140505,0 .02706370,0.00035489,-0.00318606,-0.00056228,0.00004133,0.10910676,0.0 0009076,-0.00036960,-0.00002299,-0.00139545,-0.00230051,-0.00003660,0. 00326821,-0.03998557,-0.00042934,-0.00019572,-0.00142966,0.00005895,0. 00010646,-0.00018018,0.00000388,-0.00002365,-0.00006852,-0.00001146,-0 .00043786,0.00042911,0.00003183,0.07956323,-0.17422372,-0.00157202,-0. 00077181,0.00014111,0.00019520,0.01313503,-0.00331747,-0.00007786,-0.0 0011155,0.00043121,-0.00007402,-0.09307123,0.21986163,0.00004013,-0.00 001503,-0.00039910,0.00000384,-0.00007060,0.00513069,0.00007137,-0.000 20081,0.00595358,-0.00006911,0.00006982,-0.00196038,-0.00000250,0.0000 0039,-0.00081746,-0.00001264,-0.00003493,0.00002842,-0.00001573,-0.000 00272,0.00007497,0.00090434,-0.00159345,-0.04141134,0.00032557,0.00002 929,0.00033186,0.00027103,-0.00017681,0.00564597,0.00002294,-0.0000153 8,0.00556559,-0.00127635,0.00201074,0.02314674,-0.00024155,-0.00001912 ,-0.00006581,0.00032941,-0.00002151,0.00003013,-0.00304325,0.00076287, 0.00001750,-0.00027060,-0.00051545,0.00002599,0.00022588,0.00016999,-0 .00000280,0.00003522,-0.00003836,-0.00002140,-0.00102524,0.00139731,0. 00001333,-0.03120692,-0.02695020,-0.00005444,0.00001212,-0.00001443,-0 .00001338,-0.08024190,-0.08014233,-0.00050521,0.00692186,0.00988551,0. 00009577,-0.00075894,-0.00017311,-0.00000168,0.10870052,-0.00039043,-0 .00000018,-0.00008119,0.00029401,0.00026831,0.00004597,-0.00032837,0.0 0014970,-0.00008849,0.00046907,0.00005325,-0.00001178,-0.00015681,-0.0 0040125,0.00000594,0.00006364,-0.00006395,-0.00003709,0.00165148,-0.00 214561,-0.00005836,-0.01215121,-0.00299636,0.00004336,-0.00008008,0.00 006837,0.00002722,-0.07999339,-0.17321527,-0.00078178,-0.00490727,-0.0 4026038,-0.00029787,0.00014439,0.00092664,0.00001555,0.09473689,0.2178 9413,-0.00001682,0.00000192,-0.00086963,0.00003585,-0.00002461,0.00023 406,0.00002669,0.00003234,0.00572160,0.00002208,0.00004215,-0.00049317 ,-0.00000527,-0.00001026,-0.00035956,-0.00002266,-0.00009599,0.0000187 0,0.00002606,-0.00006116,0.00519187,0.00001758,0.00001125,0.00552665,0 .00003246,-0.00000005,0.00003537,-0.00046442,-0.00077156,-0.04195710,- 0.00003661,-0.00034255,0.00572320,-0.00000112,0.00001877,-0.00134535,0 .00042981,0.00114692,0.02361550,-0.00035858,-0.00006286,-0.00000871,-0 .00016330,-0.00169995,0.00001168,-0.00008434,0.00028298,-0.00003057,0. 00063570,-0.00008011,0.00008015,0.00049725,-0.00057276,-0.00001339,0.0 0002466,-0.00004735,-0.00004787,-0.02726200,-0.01472144,0.00009604,-0. 00027783,0.00142275,0.00000713,-0.00007395,0.00008816,-0.00001390,-0.0 2650907,0.01452063,0.00024783,-0.21959833,0.00050078,0.00059097,-0.000 23881,0.00010900,0.00000004,0.00049259,0.00053288,-0.00000651,0.273060 74,-0.00031839,0.00010817,0.00001561,-0.00097203,-0.00249828,-0.000004 40,-0.00004435,0.00014440,-0.00000140,0.00001875,0.00004027,0.00000284 ,-0.00088519,-0.00032824,0.00000838,-0.00001641,0.00003031,0.00003343, -0.02926365,-0.00713360,0.00004307,0.00112446,-0.00262785,-0.00006329, -0.00000604,-0.00000548,0.00000049,0.02908427,-0.00704861,-0.00016252, 0.00041111,-0.03415231,0.00002512,0.00043329,0.00006057,0.00000059,0.0 0083730,-0.00030920,0.00000009,-0.00021246,0.05387273,0.00002066,0.000 01493,-0.00027561,0.00000293,-0.00004333,0.00550470,-0.00004180,0.0000 1842,0.00030720,0.00003292,0.00002669,-0.00094272,-0.00000904,0.000007 02,-0.00131971,-0.00001791,-0.00003164,0.00003441,-0.00000004,-0.00002 646,0.00531999,0.00005146,-0.00006919,0.00513860,0.00006681,-0.0000214 0,0.00001811,0.00028107,-0.00011659,0.00553142,0.00064227,0.00003620,- 0.04140958,0.00000678,-0.00000003,-0.00029329,-0.00000146,0.00000145,- 0.00113872,-0.00092637,0.00016468,0.02345540,-0.22621965,0.00098117,-0 .05648749,-0.03864334,-0.01979176,-0.00426990,-0.00624206,0.00299407,- 0.00048566,0.01726351,0.00677911,-0.00129782,0.00058439,-0.00012984,-0 .00006601,-0.03584127,0.01404488,0.00937508,-0.00049648,-0.00398919,0. 00001988,0.00219603,-0.00019072,-0.00018395,-0.00067895,-0.00160754,-0 .00007455,-0.00066519,-0.00017973,0.00009242,-0.00083773,-0.00065756,0 .00015511,-0.00042243,0.00018047,0.00002185,0.00028649,0.00038122,0.00 001715,0.00015491,-0.00023457,-0.00001571,0.39317624,-0.00475577,-0.04 540150,-0.00562799,-0.02798971,-0.00221252,-0.00438764,0.00354424,0.00 039226,-0.00055408,0.00818315,-0.02853457,-0.00907184,-0.00000033,-0.0 0048442,-0.00001114,0.02237573,-0.00253800,-0.00108898,-0.00121174,-0. 00201259,-0.00013546,-0.00080622,-0.00021005,0.00028346,-0.00186874,-0 .00212893,0.00204905,0.00008708,0.00021512,-0.00002438,-0.00106669,0.0 0007349,0.00023616,0.00006552,0.00021674,-0.00000777,0.00001201,0.0000 6193,-0.00004048,0.00023584,-0.00009063,0.00002082,-0.04986237,0.15913 692,-0.05259379,-0.00765936,-0.05110634,-0.00327443,-0.00196361,0.0034 7272,0.00142842,-0.00019686,-0.00043379,0.00087349,-0.00407726,0.00299 040,-0.00000097,-0.00001144,-0.00013778,0.02048075,-0.00513071,0.00327 977,0.00006321,-0.00008974,0.00027207,-0.00030481,-0.00006562,0.000051 09,-0.00042678,0.00004470,0.00042446,0.00010502,-0.00001999,0.00001370 ,-0.00010276,0.00014718,0.00008171,0.00002997,0.00007693,-0.00008502,- 0.00000915,0.00000905,-0.00003691,0.00004936,0.00000119,-0.00005114,0. 02981557,0.06953516,0.12071266,-0.03776227,0.02585409,0.02306005,-0.00 080141,0.00042553,0.00081312,-0.01791343,-0.02180357,0.00909297,-0.079 76428,-0.03969756,0.00747606,-0.00007728,0.00033241,0.00009521,-0.0069 9716,0.00080367,-0.00168446,0.00042104,0.00011482,-0.00034803,-0.00305 421,0.00106776,0.00004071,0.00528910,-0.00271430,-0.00001032,0.0000570 1,-0.00022667,-0.00044327,0.00044085,0.00030043,-0.00007391,0.00045004 ,-0.00017021,0.00021748,-0.00030448,-0.00035298,0.00002930,-0.00035790 ,0.00003215,0.00007986,-0.08214344,0.03544936,0.01919690,0.27331193,0. 03155765,-0.00385350,-0.00418177,0.00000256,0.00013182,-0.00007010,-0. 02343922,-0.00710679,0.00408908,-0.04544892,-0.08098744,0.01403671,0.0 0017400,0.00047533,-0.00000472,0.00039530,0.00013745,-0.00052131,-0.00 039626,-0.00179825,0.00006147,0.00233390,0.00061342,-0.00002018,-0.005 31086,-0.03213635,0.00215169,-0.00054896,-0.00011485,-0.00010685,0.000 69431,-0.00040678,-0.00005995,-0.00041033,-0.00023385,0.00021795,0.000 05783,-0.00004002,0.00002728,-0.00045851,-0.00005745,0.00000542,0.0428 5715,-0.07638504,-0.03994948,-0.00016924,0.23352892,0.02380963,0.00093 702,0.00315505,-0.00224966,-0.00061190,-0.00038109,0.00940614,0.003275 11,0.00278690,0.01335296,0.01850198,-0.04194890,0.00018742,-0.00026603 ,0.00028707,-0.00137917,-0.00086078,-0.00060062,-0.00001134,-0.0002194 8,-0.00029993,-0.00093852,-0.00055815,-0.00063855,-0.00253019,-0.00236 296,0.00880438,-0.00037419,-0.00029558,-0.00018736,-0.00068603,-0.0003 6448,-0.00015376,-0.00012580,0.00039371,0.00044850,0.00012419,0.000358 36,0.00016302,0.00040667,-0.00005487,0.00014397,0.02643619,-0.04411587 ,-0.05146318,0.02331050,-0.02392153,0.51207864,-0.00161506,-0.00196086 ,-0.00215606,0.00011597,-0.00000186,0.00060133,-0.00114627,0.00087650, -0.00080306,0.01259939,0.00117203,0.01186054,0.00002635,-0.00006172,-0 .00015213,0.00154927,0.00002390,0.00038636,-0.00007127,0.00010751,0.00 019684,0.00064242,-0.00015903,0.00020703,-0.00037911,0.00011425,-0.001 02911,-0.00003887,0.00001349,0.00011152,0.00002005,-0.00005722,0.00008 211,-0.00012974,0.00006548,-0.00016653,0.00007650,0.00009086,-0.000057 32,0.00007298,0.00001127,-0.00007198,0.00991787,0.00415333,0.01372317, -0.05579843,0.00003417,-0.09122174,0.03478017,-0.00151913,0.00025455,0 .00131070,-0.00046586,0.00026524,-0.00012913,0.00130441,0.00068649,-0. 00038289,0.00346353,-0.00472915,0.02264456,0.00001830,-0.00014330,0.00 000741,-0.00079456,-0.00006628,-0.00009151,0.00005009,0.00017851,0.000 05345,-0.00021314,-0.00017466,0.00020429,-0.00014486,0.00066463,-0.001 25946,0.00012835,0.00011019,0.00004909,-0.00022503,0.00010960,0.000036 14,0.00010007,0.00003322,-0.00016263,0.00002003,0.00001340,-0.00003395 ,0.00013283,-0.00000128,-0.00002288,0.00296546,-0.00228097,-0.01605505 ,-0.00165040,-0.02113189,0.02700170,-0.00123263,0.02909326,-0.00437046 ,-0.00245497,-0.00447777,0.00134906,-0.00032585,0.00019633,-0.00433950 ,0.00120976,-0.00111805,0.00500319,0.01536398,-0.01873947,-0.00017036, 0.00023433,-0.00012898,0.00108411,0.00058154,0.00074754,-0.00017344,0. 00001735,0.00012810,0.00094678,0.00052981,0.00026838,0.00098629,-0.001 83131,-0.00240057,0.00025728,0.00013119,0.00015033,0.00067225,0.000290 11,0.00005846,0.00007584,-0.00044771,-0.00018199,-0.00011159,-0.000312 37,-0.00008317,-0.00043166,0.00002442,-0.00007188,0.01206938,-0.010869 30,-0.01750068,-0.08263434,0.03128346,-0.41930809,0.06875047,-0.034851 44,0.46230708,0.00009584,0.00022593,-0.00002120,-0.00078166,0.00000275 ,-0.00008625,-0.02560051,0.00488146,-0.02702055,-0.04883533,0.00798335 ,-0.05222399,-0.00003498,0.00006200,-0.00006267,-0.00011239,0.00001692 ,-0.00003083,-0.00014632,-0.00012152,0.00087660,-0.00127081,-0.0003289 3,0.00004281,0.00463034,0.00047709,0.00341872,0.00024422,-0.00001438,0 .00068023,-0.00001320,0.00017490,0.00002625,-0.00006822,-0.00014965,-0 .00034639,-0.00002046,-0.00007024,-0.00007032,-0.00003292,-0.00000186, -0.00013521,-0.00075930,-0.00075269,-0.00038393,0.00592716,-0.00168364 ,0.00555069,-0.00125063,-0.00158295,0.00140266,0.06803160,0.00042097,- 0.00014451,0.00022070,0.00036756,-0.00014753,-0.00022514,0.00469881,0. 00467704,0.00261309,0.00985110,-0.03492079,0.02581576,-0.00000634,0.00 000120,0.00002858,-0.00003222,-0.00006765,-0.00000720,-0.00019861,-0.0 0019418,0.00003914,-0.00056486,-0.00057226,0.00031529,-0.00224978,0.00 167975,-0.01620154,0.00032354,-0.00012263,-0.00005852,-0.00012810,0.00 016598,0.00000574,-0.00041136,0.00005435,-0.00012461,0.00001447,0.0000 3276,-0.00002366,0.00006143,-0.00000454,-0.00000754,-0.00044017,0.0006 2230,-0.00100226,-0.00004022,-0.00963341,0.02295490,-0.00259360,-0.002 84063,0.00093398,-0.00916031,0.04146189,-0.00025139,-0.00012101,-0.000 30317,0.00057191,-0.00008267,-0.00007391,-0.01722267,0.00168313,-0.004 88439,-0.05326695,0.02320961,-0.19041335,0.00000156,0.00003360,0.00004 107,0.00006482,0.00001126,0.00017433,-0.00005921,-0.00012443,-0.000054 65,0.00027373,0.00010849,-0.00031581,-0.00254064,-0.00622157,-0.019282 41,-0.00004893,0.00013236,0.00003310,0.00012823,0.00001969,-0.00004524 ,-0.00004235,-0.00013663,0.00013940,0.00000377,-0.00005950,0.00004369, -0.00006193,0.00000048,0.00002078,0.00146128,-0.00110056,-0.00112850,0 .00150516,0.01707620,-0.01558475,0.00114462,0.00084833,0.00145813,0.06 838427,-0.03532708,0.23018986,-0.03139750,0.00807800,-0.01202357,0.003 92344,-0.00820012,0.00718361,-0.00028991,-0.00020867,0.00018040,-0.000 00623,0.00000730,0.00009460,-0.00026605,-0.00028163,0.00018111,0.00416 529,-0.00106891,0.00617075,-0.00125414,-0.00093391,0.00011287,-0.00028 313,-0.00022383,-0.00049246,-0.00002680,-0.00001139,0.00002049,0.00023 697,-0.00034487,0.00000941,0.00013715,0.00055371,-0.00004860,-0.000020 00,-0.00001863,0.00001232,0.00003319,0.00006637,0.00004405,0.00001832, 0.00000211,0.00003498,-0.03062912,0.01420890,-0.02866993,-0.00092290,- 0.00024376,-0.00306417,0.00062786,-0.00035358,-0.00036842,-0.00000190, 0.00008723,-0.00004528,0.05595565,0.01134674,-0.06425100,0.06587444,-0 .00632498,-0.02712834,0.02451594,-0.00127644,-0.00061202,0.00011228,0. 00001729,0.00042465,-0.00001769,-0.00016093,0.00009540,0.00027099,-0.0 0004885,0.00596708,-0.00889058,-0.00033516,-0.00093839,0.00031585,0.00 001829,-0.00033384,-0.00081180,0.00000584,-0.00005544,0.00001121,0.000 19602,-0.00000536,-0.00001771,-0.00003456,0.00014086,-0.00065235,-0.00 002775,-0.00004545,0.00006062,-0.00002013,-0.00003565,0.00012354,-0.00 003202,0.00000120,0.00004371,0.00590189,0.00155764,0.00640687,0.002441 85,-0.00099677,0.00020756,-0.00059415,-0.00004298,0.00049580,0.0000415 1,-0.00004716,0.00005046,-0.01111486,0.08630603,-0.01850654,0.06624566 ,-0.16963788,0.00409353,0.01373585,-0.00383885,-0.00039190,-0.00045554 ,-0.00007952,0.00015888,-0.00006645,-0.00020171,0.00025778,-0.00000224 ,0.00008480,0.00132675,0.00295670,-0.02263700,0.00003861,0.00002267,-0 .00011567,0.00018773,-0.00000877,-0.00007671,-0.00000127,0.00001311,0. 00002543,-0.00012112,-0.00012118,-0.00000389,-0.00005835,0.00003802,0. 00000061,-0.00003863,0.00001865,0.00002745,0.00004640,0.00007491,0.000 00993,0.00005087,-0.00003391,0.00002868,-0.01658365,0.00491253,-0.0093 5573,0.00027948,-0.00011546,0.00270033,-0.00140620,0.00083354,-0.00130 346,-0.00000041,0.00005094,-0.00001421,0.03066791,-0.08809852,0.204387 19||0.00000346,-0.00000765,0.00000298,-0.00001163,0.00001470,-0.000002 15,-0.00000488,-0.00001588,0.00000093,0.00000751,-0.00000550,0.0000051 2,-0.00000112,-0.00000112,-0.00000036,-0.00000167,0.00000308,0.0000005 7,0.00000870,0.00000462,0.00000087,0.00001511,0.00000370,0.00000173,-0 .00000264,0.00000064,-0.00000166,-0.00001262,0.00000799,-0.00000051,0. 00000201,-0.00001340,0.00000040,-0.00000283,-0.00000018,-0.00000067,0. 00000262,-0.00000074,-0.00000002,0.00000021,0.00000257,-0.00000048,-0. 00000054,-0.00000007,-0.00000418,0.00000037,0.00000341,0.00000229,0.00 000041,0.00000014,-0.00000034,-0.00000157,0.00000096,-0.00000349,-0.00 000087,0.00000273,-0.00000104|||@ LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON 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 Thu Dec 14 20:21:20 2017.