Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4320. 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 22-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6 .chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.35692 -1.13203 1.05591 C -0.91114 -1.13203 1.05591 C -0.21245 0.05841 1.05591 C -0.93895 1.2609 1.05604 C -2.32891 1.2609 1.05616 C -3.05546 0.05843 1.05616 C -2.78392 -2.52575 1.05568 C -0.48416 -2.52559 1.05577 H 0.88634 0.07494 1.05576 H -0.39298 2.21614 1.05606 H -2.87491 2.21611 1.0564 H -4.15422 0.07513 1.05636 H -3.36662 -2.72509 1.93068 H 0.09843 -2.72493 1.93084 S -1.6343 -3.33723 1.05559 O -0.59926 -4.24183 0.53472 O -2.46671 -4.46012 0.75375 H 0.09855 -2.72471 0.18072 H -3.36657 -2.72482 0.18058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,7) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,8) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,9) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,10) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.0989 estimate D2E/DX2 ! ! R13 R(7,13) 1.07 estimate D2E/DX2 ! ! R14 R(7,15) 1.4072 estimate D2E/DX2 ! ! R15 R(7,19) 1.07 estimate D2E/DX2 ! ! R16 R(8,14) 1.07 estimate D2E/DX2 ! ! R17 R(8,15) 1.4077 estimate D2E/DX2 ! ! R18 R(8,18) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.47 estimate D2E/DX2 ! ! R20 R(15,17) 1.43 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,7) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A19 A(1,7,13) 109.7261 estimate D2E/DX2 ! ! A20 A(1,7,15) 108.183 estimate D2E/DX2 ! ! A21 A(1,7,19) 109.7261 estimate D2E/DX2 ! ! A22 A(13,7,15) 109.7261 estimate D2E/DX2 ! ! A23 A(13,7,19) 109.731 estimate D2E/DX2 ! ! A24 A(15,7,19) 109.7262 estimate D2E/DX2 ! ! A25 A(2,8,14) 109.7276 estimate D2E/DX2 ! ! A26 A(2,8,15) 108.1756 estimate D2E/DX2 ! ! A27 A(2,8,18) 109.7276 estimate D2E/DX2 ! ! A28 A(14,8,15) 109.7276 estimate D2E/DX2 ! ! A29 A(14,8,18) 109.7325 estimate D2E/DX2 ! ! A30 A(15,8,18) 109.7276 estimate D2E/DX2 ! ! A31 A(7,15,8) 109.5728 estimate D2E/DX2 ! ! A32 A(7,15,16) 158.455 estimate D2E/DX2 ! ! A33 A(7,15,17) 88.6978 estimate D2E/DX2 ! ! A34 A(8,15,16) 77.2659 estimate D2E/DX2 ! ! A35 A(8,15,17) 158.1842 estimate D2E/DX2 ! ! A36 A(16,15,17) 81.4807 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9938 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9879 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 119.6838 estimate D2E/DX2 ! ! D10 D(2,1,7,15) 0.0018 estimate D2E/DX2 ! ! D11 D(2,1,7,19) -119.6802 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -60.313 estimate D2E/DX2 ! ! D13 D(6,1,7,15) -179.9951 estimate D2E/DX2 ! ! D14 D(6,1,7,19) 60.3229 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.991 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.9984 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.0013 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -119.6761 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 0.0041 estimate D2E/DX2 ! ! D21 D(1,2,8,18) 119.6843 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 60.3308 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -179.989 estimate D2E/DX2 ! ! D24 D(3,2,8,18) -60.3088 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.9989 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.9918 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.9987 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0076 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.9977 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 0.0008 estimate D2E/DX2 ! ! D38 D(1,7,15,16) -105.2764 estimate D2E/DX2 ! ! D39 D(1,7,15,17) -167.8195 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -119.6813 estimate D2E/DX2 ! ! D41 D(13,7,15,16) 135.0416 estimate D2E/DX2 ! ! D42 D(13,7,15,17) 72.4984 estimate D2E/DX2 ! ! D43 D(19,7,15,8) 119.6828 estimate D2E/DX2 ! ! D44 D(19,7,15,16) 14.4056 estimate D2E/DX2 ! ! D45 D(19,7,15,17) -48.1375 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -0.003 estimate D2E/DX2 ! ! D47 D(2,8,15,16) 158.7008 estimate D2E/DX2 ! ! D48 D(2,8,15,17) 145.4157 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 119.6771 estimate D2E/DX2 ! ! D50 D(14,8,15,16) -81.619 estimate D2E/DX2 ! ! D51 D(14,8,15,17) -94.9041 estimate D2E/DX2 ! ! D52 D(18,8,15,7) -119.6832 estimate D2E/DX2 ! ! D53 D(18,8,15,16) 39.0207 estimate D2E/DX2 ! ! D54 D(18,8,15,17) 25.7356 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356919 -1.132029 1.055910 2 6 0 -0.911140 -1.132029 1.055910 3 6 0 -0.212452 0.058411 1.055910 4 6 0 -0.938947 1.260899 1.056040 5 6 0 -2.328910 1.260898 1.056157 6 6 0 -3.055460 0.058433 1.056162 7 6 0 -2.783923 -2.525748 1.055680 8 6 0 -0.484163 -2.525588 1.055767 9 1 0 0.886335 0.074944 1.055763 10 1 0 -0.392980 2.216141 1.056060 11 1 0 -2.874915 2.216107 1.056395 12 1 0 -4.154222 0.075135 1.056364 13 1 0 -3.366620 -2.725089 1.930682 14 1 0 0.098427 -2.724927 1.930841 15 16 0 -1.634298 -3.337228 1.055588 16 8 0 -0.599263 -4.241828 0.534722 17 8 0 -2.466710 -4.460119 0.753748 18 1 0 0.098547 -2.724710 0.180725 19 1 0 -3.366568 -2.724816 0.180582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 C 1.457664 2.334474 3.645592 4.212200 3.813886 8 C 2.334357 1.457503 2.598245 3.813701 4.211955 9 H 3.460561 2.165110 1.098911 2.176728 3.426994 10 H 3.881662 3.388028 2.165269 1.100258 2.158776 11 H 3.387969 3.881550 3.427005 2.158795 1.100248 12 H 2.165073 3.460466 3.941806 3.426956 2.176648 13 H 2.079077 3.054906 4.296728 4.748336 4.210668 14 H 3.054759 2.078954 2.934129 4.210490 4.748035 15 S 2.320578 2.320746 3.681306 4.650407 4.650296 16 O 3.609964 3.168557 4.348944 5.537793 5.791680 17 O 3.343581 3.686093 5.058665 5.929206 5.730661 18 H 3.054815 2.078954 2.934013 4.210422 4.748052 19 H 2.079077 3.054881 4.296627 4.748231 4.210615 6 7 8 9 10 6 C 0.000000 7 C 2.598408 0.000000 8 C 3.645371 2.299760 0.000000 9 H 3.941830 4.498266 2.939563 0.000000 10 H 3.427025 5.310567 4.742606 2.494268 0.000000 11 H 2.165214 4.742728 5.310308 4.328000 2.481935 12 H 1.098889 2.939781 4.498121 5.040557 4.327915 13 H 2.934212 1.070000 3.018913 5.166555 5.832945 14 H 4.296412 3.018861 1.070000 3.037406 5.041911 15 S 3.681062 1.407174 1.407683 4.242229 5.690411 16 O 4.979663 2.826494 1.797280 4.594888 6.482261 17 O 4.566770 1.983325 2.786416 5.648089 6.997442 18 H 4.296514 3.018902 1.070000 3.037164 5.041807 19 H 2.934264 1.070000 3.018924 5.166409 5.832816 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 H 5.041980 3.037433 0.000000 14 H 5.832601 5.166244 3.465048 0.000000 15 S 5.690225 4.241962 2.035054 2.035514 0.000000 16 O 6.866997 5.616583 3.450720 2.176444 1.470000 17 O 6.695537 4.848484 2.281521 3.313060 1.430000 18 H 5.832662 5.166422 3.881976 1.750116 2.035514 19 H 5.041973 3.037617 1.750099 3.881958 2.035054 16 17 18 19 16 O 0.000000 17 O 1.892877 0.000000 18 H 1.707014 3.149689 0.000000 19 H 3.175644 2.037042 3.465115 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 -0.666797 -0.735328 0.026128 2 6 0 -0.652176 0.709993 0.059446 3 6 0 -1.834097 1.421807 0.018293 4 6 0 -3.042471 0.709023 -0.056152 5 6 0 -3.056533 -0.680503 -0.088066 6 6 0 -1.862883 -1.420306 -0.046972 7 6 0 0.720914 -1.177819 0.083089 8 6 0 0.744008 1.121212 0.136165 9 1 0 -1.839491 2.520435 0.042673 10 1 0 -3.991027 1.265527 -0.089492 11 1 0 -4.016110 -1.215630 -0.146351 12 1 0 -1.890686 -2.518537 -0.072895 13 1 0 0.871823 -1.782281 0.953004 14 1 0 0.906696 1.681667 1.033006 15 16 0 1.543035 -0.037655 0.148517 16 8 0 2.482175 0.998644 -0.304250 17 8 0 2.670727 -0.875593 -0.118071 18 1 0 0.991078 1.721220 -0.714627 19 1 0 0.956147 -1.742796 -0.794617 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0319643 0.7590118 0.6160742 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.1837158800 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) = 0.402733331257 A.U. after 22 cycles NFock= 21 Conv=0.25D-08 -V/T= 1.0115 ********************************************************************** 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 -- -1.34525 -1.14125 -1.11948 -1.06592 -0.98744 Alpha occ. eigenvalues -- -0.91698 -0.86512 -0.80404 -0.75570 -0.72728 Alpha occ. eigenvalues -- -0.69128 -0.66443 -0.61104 -0.59859 -0.58837 Alpha occ. eigenvalues -- -0.56585 -0.55362 -0.53792 -0.51426 -0.50992 Alpha occ. eigenvalues -- -0.49192 -0.46854 -0.43966 -0.40344 -0.39294 Alpha occ. eigenvalues -- -0.37804 -0.35184 -0.34478 -0.26948 Alpha virt. eigenvalues -- -0.02746 -0.02116 0.03399 0.06041 0.07337 Alpha virt. eigenvalues -- 0.09088 0.11724 0.12155 0.14024 0.14397 Alpha virt. eigenvalues -- 0.14834 0.14953 0.15867 0.16203 0.17195 Alpha virt. eigenvalues -- 0.17936 0.18281 0.19229 0.19534 0.19799 Alpha virt. eigenvalues -- 0.20430 0.23880 0.24516 0.43211 0.43568 Alpha virt. eigenvalues -- 0.44673 0.46011 0.47580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.023532 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.030425 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.152663 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125686 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.146337 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140889 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.918971 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.867492 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.834353 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844076 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.842520 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837576 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.730757 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.746692 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.239733 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 7.118750 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 7.047935 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.661628 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 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.689986 Mulliken charges: 1 1 C -0.023532 2 C -0.030425 3 C -0.152663 4 C -0.125686 5 C -0.146337 6 C -0.140889 7 C -0.918971 8 C -0.867492 9 H 0.165647 10 H 0.155924 11 H 0.157480 12 H 0.162424 13 H 0.269243 14 H 0.253308 15 S 2.760267 16 O -1.118750 17 O -1.047935 18 H 0.338372 19 H 0.310014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023532 2 C -0.030425 3 C 0.012984 4 C 0.030238 5 C 0.011143 6 C 0.021535 7 C -0.339714 8 C -0.275811 15 S 2.760267 16 O -1.118750 17 O -1.047935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.8835 Y= -1.0767 Z= 3.6261 Tot= 10.5826 N-N= 3.531837158800D+02 E-N=-6.324555015110D+02 KE=-3.489769963557D+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 0.016844474 0.071822518 0.000813945 2 6 -0.016623280 0.075648137 0.004705458 3 6 0.007078972 -0.002668938 -0.000199043 4 6 0.001170317 0.008540996 -0.000319159 5 6 -0.001344668 0.008608007 0.000069568 6 6 -0.008524497 -0.003394296 -0.000265609 7 6 -0.231269453 0.230856731 0.034281486 8 6 0.221822021 0.274828925 0.072942457 9 1 -0.004733152 -0.000578305 -0.000142424 10 1 -0.002157829 -0.003864365 -0.000048927 11 1 0.002167814 -0.004054081 -0.000034537 12 1 0.004754613 -0.000263948 -0.000174289 13 1 -0.046622182 -0.001071275 0.026518703 14 1 0.048180993 0.000997527 0.026471916 15 16 0.013430696 -0.433418681 -0.074330856 16 8 0.133375735 -0.122059346 -0.041404032 17 8 -0.148926517 -0.109503563 0.026836770 18 1 0.058131672 0.010402540 -0.042181385 19 1 -0.046755728 -0.000828583 -0.033540042 ------------------------------------------------------------------- Cartesian Forces: Max 0.433418681 RMS 0.096170837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.428521705 RMS 0.068393268 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01646 0.01661 0.02085 0.02110 0.02132 Eigenvalues --- 0.02148 0.02188 0.02224 0.02240 0.04391 Eigenvalues --- 0.05668 0.05793 0.06296 0.06933 0.08058 Eigenvalues --- 0.08068 0.10001 0.10077 0.10080 0.11078 Eigenvalues --- 0.13939 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20808 0.22000 0.22609 0.24021 0.24129 Eigenvalues --- 0.24643 0.33654 0.33655 0.33803 0.33805 Eigenvalues --- 0.34794 0.34811 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37283 0.42018 0.43663 0.46215 Eigenvalues --- 0.47671 0.48700 0.87536 1.04774 1.05454 Eigenvalues --- 1.12443 RFO step: Lambda=-4.08216228D-01 EMin= 1.64602147D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.04832562 RMS(Int)= 0.00108810 Iteration 2 RMS(Cart)= 0.00116836 RMS(Int)= 0.00039206 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00039205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.05150 0.00000 0.00061 -0.00068 2.73145 R2 2.60834 0.00568 0.00000 0.00188 0.00182 2.61016 R3 2.75459 0.08694 0.00000 0.04846 0.04811 2.80270 R4 2.60845 0.00551 0.00000 0.00187 0.00181 2.61025 R5 2.75428 0.09095 0.00000 0.05272 0.05235 2.80663 R6 2.65490 0.00102 0.00000 0.00215 0.00222 2.65711 R7 2.07664 -0.00474 0.00000 -0.00332 -0.00332 2.07332 R8 2.62665 -0.00693 0.00000 -0.00133 -0.00120 2.62545 R9 2.07919 -0.00443 0.00000 -0.00311 -0.00311 2.07608 R10 2.65491 0.00065 0.00000 0.00183 0.00190 2.65681 R11 2.07917 -0.00460 0.00000 -0.00323 -0.00323 2.07594 R12 2.07660 -0.00476 0.00000 -0.00334 -0.00334 2.07326 R13 2.02201 0.04727 0.00000 0.03169 0.03169 2.05370 R14 2.65917 0.39159 0.00000 0.14120 0.14212 2.80130 R15 2.02201 0.05304 0.00000 0.03556 0.03556 2.05757 R16 2.02201 0.04770 0.00000 0.03197 0.03197 2.05398 R17 2.66013 0.42852 0.00000 0.15413 0.15504 2.81518 R18 2.02201 0.06422 0.00000 0.04305 0.04305 2.06506 R19 2.77790 0.18369 0.00000 0.07488 0.07488 2.85278 R20 2.70231 0.16701 0.00000 0.05974 0.05974 2.76205 A1 2.10144 -0.01347 0.00000 -0.00136 -0.00107 2.10037 A2 1.86809 0.06873 0.00000 0.01643 0.01516 1.88326 A3 2.31365 -0.05526 0.00000 -0.01507 -0.01411 2.29955 A4 2.10154 -0.01436 0.00000 -0.00283 -0.00252 2.09902 A5 1.86811 0.06678 0.00000 0.01659 0.01532 1.88342 A6 2.31354 -0.05242 0.00000 -0.01377 -0.01279 2.30075 A7 2.06738 0.01395 0.00000 0.00404 0.00379 2.07117 A8 2.11658 -0.00750 0.00000 -0.00251 -0.00238 2.11420 A9 2.09922 -0.00645 0.00000 -0.00154 -0.00141 2.09781 A10 2.11427 0.00019 0.00000 -0.00157 -0.00162 2.11265 A11 2.07888 -0.00014 0.00000 0.00074 0.00077 2.07965 A12 2.09003 -0.00005 0.00000 0.00083 0.00085 2.09088 A13 2.11431 0.00008 0.00000 -0.00179 -0.00184 2.11247 A14 2.09008 0.00010 0.00000 0.00102 0.00105 2.09112 A15 2.07880 -0.00017 0.00000 0.00077 0.00080 2.07959 A16 2.06743 0.01362 0.00000 0.00350 0.00326 2.07069 A17 2.11664 -0.00701 0.00000 -0.00194 -0.00181 2.11483 A18 2.09911 -0.00661 0.00000 -0.00157 -0.00145 2.09767 A19 1.91508 -0.01553 0.00000 -0.01917 -0.01984 1.89524 A20 1.88815 0.00574 0.00000 0.02665 0.02721 1.91536 A21 1.91508 0.00014 0.00000 -0.00870 -0.00889 1.90619 A22 1.91508 0.01875 0.00000 0.01216 0.01234 1.92743 A23 1.91517 -0.01236 0.00000 -0.01139 -0.01149 1.90367 A24 1.91508 0.00356 0.00000 0.00093 0.00058 1.91566 A25 1.91511 -0.00547 0.00000 -0.01417 -0.01466 1.90045 A26 1.88802 -0.00461 0.00000 0.02123 0.02179 1.90981 A27 1.91511 -0.01320 0.00000 -0.02022 -0.02067 1.89444 A28 1.91511 0.01948 0.00000 0.01284 0.01285 1.92795 A29 1.91519 -0.01509 0.00000 -0.01343 -0.01373 1.90146 A30 1.91511 0.01913 0.00000 0.01421 0.01407 1.92918 A31 1.91241 -0.13664 0.00000 -0.08090 -0.07960 1.83281 A32 2.76556 0.02696 0.00000 0.02386 0.02466 2.79022 A33 1.54807 0.02013 0.00000 -0.00258 -0.00311 1.54496 A34 1.34854 0.12058 0.00000 0.07065 0.06969 1.41823 A35 2.76084 0.13488 0.00000 0.09879 0.09836 2.85920 A36 1.42211 0.01423 0.00000 0.02767 0.02772 1.44983 D1 -0.00021 -0.00029 0.00000 -0.00007 -0.00013 -0.00035 D2 3.14148 -0.00169 0.00000 -0.00140 -0.00157 3.13991 D3 3.14143 0.00493 0.00000 0.00450 0.00462 -3.13714 D4 -0.00006 0.00353 0.00000 0.00317 0.00318 0.00311 D5 0.00021 0.00162 0.00000 0.00134 0.00143 0.00164 D6 -3.14138 0.00193 0.00000 0.00162 0.00168 -3.13970 D7 -3.14144 -0.00516 0.00000 -0.00458 -0.00463 3.13711 D8 0.00015 -0.00485 0.00000 -0.00431 -0.00438 -0.00423 D9 2.08888 0.00430 0.00000 0.00846 0.00807 2.09694 D10 0.00003 -0.01281 0.00000 -0.01109 -0.01144 -0.01141 D11 -2.08881 -0.02065 0.00000 -0.02314 -0.02332 -2.11214 D12 -1.05266 0.01041 0.00000 0.01381 0.01356 -1.03910 D13 -3.14151 -0.00670 0.00000 -0.00575 -0.00595 3.13573 D14 1.05283 -0.01454 0.00000 -0.01779 -0.01783 1.03501 D15 0.00011 -0.00116 0.00000 -0.00121 -0.00119 -0.00109 D16 -3.14144 -0.00050 0.00000 -0.00050 -0.00052 3.14123 D17 3.14156 0.00067 0.00000 0.00053 0.00065 -3.14097 D18 0.00002 0.00133 0.00000 0.00123 0.00132 0.00135 D19 -2.08874 -0.01067 0.00000 -0.01418 -0.01390 -2.10264 D20 0.00007 0.00698 0.00000 0.00586 0.00613 0.00620 D21 2.08888 0.01970 0.00000 0.02404 0.02396 2.11285 D22 1.05297 -0.01232 0.00000 -0.01574 -0.01557 1.03740 D23 -3.14140 0.00533 0.00000 0.00430 0.00446 -3.13694 D24 -1.05259 0.01806 0.00000 0.02248 0.02229 -1.03029 D25 -0.00001 0.00127 0.00000 0.00120 0.00124 0.00123 D26 3.14157 0.00060 0.00000 0.00062 0.00062 -3.14100 D27 3.14153 0.00062 0.00000 0.00051 0.00056 -3.14109 D28 -0.00007 -0.00005 0.00000 -0.00008 -0.00006 -0.00013 D29 0.00001 0.00007 0.00000 0.00009 0.00007 0.00008 D30 3.14145 -0.00096 0.00000 -0.00083 -0.00087 3.14058 D31 -3.14157 0.00075 0.00000 0.00068 0.00069 -3.14088 D32 -0.00013 -0.00028 0.00000 -0.00025 -0.00024 -0.00038 D33 -0.00011 -0.00152 0.00000 -0.00137 -0.00141 -0.00152 D34 3.14148 -0.00183 0.00000 -0.00164 -0.00165 3.13982 D35 -3.14155 -0.00050 0.00000 -0.00045 -0.00047 3.14116 D36 0.00004 -0.00081 0.00000 -0.00072 -0.00072 -0.00068 D37 0.00001 0.01753 0.00000 0.01506 0.01473 0.01474 D38 -1.83742 0.00860 0.00000 0.00357 0.00340 -1.83402 D39 -2.92900 -0.05614 0.00000 -0.04104 -0.04101 -2.97001 D40 -2.08883 0.02198 0.00000 0.01522 0.01479 -2.07405 D41 2.35692 0.01306 0.00000 0.00373 0.00345 2.36037 D42 1.26534 -0.05168 0.00000 -0.04088 -0.04095 1.22438 D43 2.08886 0.02321 0.00000 0.02104 0.02085 2.10971 D44 0.25143 0.01429 0.00000 0.00955 0.00952 0.26095 D45 -0.84016 -0.05045 0.00000 -0.03506 -0.03489 -0.87504 D46 -0.00005 -0.01529 0.00000 -0.01305 -0.01273 -0.01278 D47 2.76985 0.02290 0.00000 0.01795 0.01750 2.78735 D48 2.53798 -0.01261 0.00000 -0.00396 -0.00396 2.53402 D49 2.08876 -0.01333 0.00000 -0.01000 -0.00951 2.07925 D50 -1.42452 0.02486 0.00000 0.02100 0.02072 -1.40380 D51 -1.65639 -0.01065 0.00000 -0.00091 -0.00074 -1.65713 D52 -2.08887 -0.00767 0.00000 -0.00957 -0.00929 -2.09816 D53 0.68104 0.03052 0.00000 0.02143 0.02094 0.70198 D54 0.44917 -0.00499 0.00000 -0.00048 -0.00053 0.44864 Item Value Threshold Converged? Maximum Force 0.428522 0.000450 NO RMS Force 0.068393 0.000300 NO Maximum Displacement 0.292994 0.001800 NO RMS Displacement 0.048050 0.001200 NO Predicted change in Energy=-1.778147D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352127 -1.114196 1.049757 2 6 0 -0.906717 -1.110143 1.053667 3 6 0 -0.213920 0.084818 1.060912 4 6 0 -0.942878 1.287184 1.063017 5 6 0 -2.332196 1.282803 1.059412 6 6 0 -3.053234 0.075866 1.053640 7 6 0 -2.804079 -2.526781 1.048465 8 6 0 -0.445957 -2.522065 1.050441 9 1 0 0.883050 0.104556 1.064292 10 1 0 -0.399937 2.242243 1.068195 11 1 0 -2.881360 2.234223 1.062113 12 1 0 -4.150283 0.088641 1.052522 13 1 0 -3.404761 -2.699152 1.937587 14 1 0 0.156597 -2.697571 1.937866 15 16 0 -1.627827 -3.428846 1.035677 16 8 0 -0.589512 -4.396873 0.522072 17 8 0 -2.535914 -4.547402 0.789664 18 1 0 0.172369 -2.683823 0.164057 19 1 0 -3.415494 -2.706627 0.165657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445421 0.000000 3 C 2.451467 1.381286 0.000000 4 C 2.784383 2.397618 1.406083 0.000000 5 C 2.397102 2.785357 2.433570 1.389329 0.000000 6 C 1.381236 2.452377 2.839338 2.433307 1.405926 7 C 1.483125 2.367884 3.678251 4.243891 3.838714 8 C 2.369722 1.485205 2.617210 3.841545 4.246764 9 H 3.457158 2.163070 1.097152 2.175459 3.424338 10 H 3.882920 3.390506 2.165442 1.098612 2.157366 11 H 3.390008 3.883822 3.425666 2.157452 1.098540 12 H 2.163375 3.458006 3.936374 3.424042 2.175204 13 H 2.099611 3.089739 4.324409 4.766195 4.216344 14 H 3.096693 2.105320 2.940751 4.225219 4.775892 15 S 2.425369 2.428314 3.787559 4.765590 4.764068 16 O 3.763142 3.344519 4.529566 5.720664 5.965267 17 O 3.447946 3.812969 5.188709 6.054328 5.839997 18 H 3.101818 2.105303 2.935803 4.221469 4.775838 19 H 2.109080 3.103431 4.340936 4.782219 4.229408 6 7 8 9 10 6 C 0.000000 7 C 2.614551 0.000000 8 C 3.680646 2.358128 0.000000 9 H 3.936403 4.529802 2.943738 0.000000 10 H 3.425403 5.340775 4.764564 2.493145 0.000000 11 H 2.165206 4.761651 5.343558 4.325074 2.481444 12 H 1.097124 2.941550 4.531868 5.033372 4.324736 13 H 2.933540 1.086770 3.094012 5.196994 5.848264 14 H 4.333223 3.096095 1.086920 3.023703 5.046565 15 S 3.783533 1.482382 1.489727 4.334773 5.802588 16 O 5.133994 2.945954 1.953122 4.767107 6.664237 17 O 4.659605 2.054702 2.921972 5.779745 7.123150 18 H 4.337252 3.109033 1.092780 3.015053 5.040945 19 H 2.943130 1.088817 3.104039 5.214190 5.865107 11 12 13 14 15 11 H 0.000000 12 H 2.492745 0.000000 13 H 5.037717 3.018433 0.000000 14 H 5.858218 5.205384 3.561358 0.000000 15 S 5.800207 4.328486 2.122119 2.129055 0.000000 16 O 7.036736 5.751549 3.579325 2.334262 1.509624 17 O 6.795882 4.916115 2.342787 3.462638 1.461613 18 H 5.858237 5.211646 3.992681 1.773932 2.134359 19 H 5.049845 3.023239 1.771979 3.987560 2.115252 16 17 18 19 16 O 0.000000 17 O 1.970469 0.000000 18 H 1.908711 3.346507 0.000000 19 H 3.312120 2.133424 3.587936 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 -0.709929 -0.729117 0.019144 2 6 0 -0.702827 0.715782 0.057311 3 6 0 -1.891252 1.418940 0.023149 4 6 0 -3.097979 0.700977 -0.050398 5 6 0 -3.104328 -0.687858 -0.086908 6 6 0 -1.904235 -1.419390 -0.051369 7 6 0 0.697455 -1.193602 0.075537 8 6 0 0.711151 1.163774 0.133502 9 1 0 -1.902525 2.515662 0.051720 10 1 0 -4.047869 1.252216 -0.078570 11 1 0 -4.059032 -1.228355 -0.143413 12 1 0 -1.925547 -2.515952 -0.079259 13 1 0 0.821637 -1.816478 0.957395 14 1 0 0.847986 1.743765 1.042502 15 16 0 1.608275 -0.025534 0.134529 16 8 0 2.608265 1.015781 -0.306659 17 8 0 2.730319 -0.937632 -0.078565 18 1 0 0.920697 1.801219 -0.729008 19 1 0 0.915246 -1.785756 -0.811842 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9549955 0.7209469 0.5875240 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 348.1807005789 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000811 0.000645 0.000307 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) = 0.229302275819 A.U. after 18 cycles NFock= 17 Conv=0.31D-08 -V/T= 1.0066 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 0.018839098 0.035857062 0.000663438 2 6 -0.018170232 0.035308019 0.002670254 3 6 0.006359118 -0.004316936 -0.000141865 4 6 0.001523574 0.006553350 -0.000054418 5 6 -0.001551248 0.006647324 0.000118779 6 6 -0.007060502 -0.004733239 -0.000164093 7 6 -0.146953308 0.181042789 0.023865590 8 6 0.136822638 0.198726272 0.049745166 9 1 -0.003837026 -0.000364162 -0.000157438 10 1 -0.001672070 -0.003351554 -0.000086215 11 1 0.001705207 -0.003393161 -0.000083079 12 1 0.003880530 -0.000217188 -0.000177670 13 1 -0.032622815 -0.000573621 0.014819067 14 1 0.032547898 0.000002698 0.013263607 15 16 0.031480085 -0.349600582 -0.084778802 16 8 0.077790892 -0.045434472 -0.013779912 17 8 -0.100376505 -0.054550201 0.032732193 18 1 0.033614701 0.002415776 -0.019680575 19 1 -0.032320034 -0.000018174 -0.018774028 ------------------------------------------------------------------- Cartesian Forces: Max 0.349600582 RMS 0.069761755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.274874880 RMS 0.043873832 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.73D-01 DEPred=-1.78D-01 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 5.0454D-01 9.4867D-01 Trust test= 9.75D-01 RLast= 3.16D-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)= 0.08068632 RMS(Int)= 0.01230408 Iteration 2 RMS(Cart)= 0.01597368 RMS(Int)= 0.00229492 Iteration 3 RMS(Cart)= 0.00010843 RMS(Int)= 0.00226223 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00226223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73145 0.02550 -0.00135 0.00000 -0.00866 2.72279 R2 2.61016 0.00198 0.00363 0.00000 0.00325 2.61341 R3 2.80270 0.04381 0.09623 0.00000 0.09413 2.89683 R4 2.61025 0.00191 0.00361 0.00000 0.00322 2.61347 R5 2.80663 0.04389 0.10470 0.00000 0.10247 2.90911 R6 2.65711 0.00087 0.00443 0.00000 0.00482 2.66193 R7 2.07332 -0.00384 -0.00665 0.00000 -0.00665 2.06667 R8 2.62545 -0.00387 -0.00240 0.00000 -0.00162 2.62383 R9 2.07608 -0.00374 -0.00622 0.00000 -0.00622 2.06986 R10 2.65681 0.00083 0.00381 0.00000 0.00421 2.66102 R11 2.07594 -0.00379 -0.00646 0.00000 -0.00646 2.06948 R12 2.07326 -0.00388 -0.00667 0.00000 -0.00667 2.06659 R13 2.05370 0.03025 0.06338 0.00000 0.06338 2.11708 R14 2.80130 0.26916 0.28425 0.00000 0.28916 3.09046 R15 2.05757 0.03337 0.07112 0.00000 0.07112 2.12868 R16 2.05398 0.02887 0.06395 0.00000 0.06395 2.11793 R17 2.81518 0.27487 0.31008 0.00000 0.31492 3.13010 R18 2.06506 0.03463 0.08610 0.00000 0.08610 2.15115 R19 2.85278 0.08733 0.14976 0.00000 0.14976 3.00253 R20 2.76205 0.09860 0.11948 0.00000 0.11948 2.88153 A1 2.10037 -0.00718 -0.00214 0.00000 -0.00048 2.09989 A2 1.88326 0.04442 0.03033 0.00000 0.02298 1.90624 A3 2.29955 -0.03726 -0.02821 0.00000 -0.02261 2.27694 A4 2.09902 -0.00777 -0.00505 0.00000 -0.00331 2.09571 A5 1.88342 0.04425 0.03063 0.00000 0.02323 1.90665 A6 2.30075 -0.03648 -0.02558 0.00000 -0.01993 2.28081 A7 2.07117 0.00832 0.00758 0.00000 0.00613 2.07730 A8 2.11420 -0.00447 -0.00476 0.00000 -0.00404 2.11017 A9 2.09781 -0.00385 -0.00282 0.00000 -0.00210 2.09572 A10 2.11265 -0.00067 -0.00323 0.00000 -0.00350 2.10915 A11 2.07965 0.00012 0.00153 0.00000 0.00167 2.08132 A12 2.09088 0.00054 0.00170 0.00000 0.00183 2.09272 A13 2.11247 -0.00076 -0.00368 0.00000 -0.00394 2.10853 A14 2.09112 0.00061 0.00209 0.00000 0.00222 2.09334 A15 2.07959 0.00015 0.00159 0.00000 0.00172 2.08131 A16 2.07069 0.00805 0.00652 0.00000 0.00509 2.07578 A17 2.11483 -0.00421 -0.00362 0.00000 -0.00291 2.11192 A18 2.09767 -0.00385 -0.00289 0.00000 -0.00218 2.09549 A19 1.89524 -0.00779 -0.03968 0.00000 -0.04336 1.85188 A20 1.91536 -0.00210 0.05443 0.00000 0.05756 1.97293 A21 1.90619 0.00167 -0.01778 0.00000 -0.01913 1.88707 A22 1.92743 0.01493 0.02469 0.00000 0.02555 1.95297 A23 1.90367 -0.01101 -0.02299 0.00000 -0.02365 1.88003 A24 1.91566 0.00402 0.00115 0.00000 -0.00059 1.91507 A25 1.90045 -0.00334 -0.02932 0.00000 -0.03234 1.86811 A26 1.90981 -0.00339 0.04357 0.00000 0.04662 1.95643 A27 1.89444 -0.00340 -0.04134 0.00000 -0.04387 1.85057 A28 1.92795 0.01417 0.02569 0.00000 0.02560 1.95356 A29 1.90146 -0.01169 -0.02746 0.00000 -0.02926 1.87221 A30 1.92918 0.00719 0.02814 0.00000 0.02754 1.95672 A31 1.83281 -0.08339 -0.15920 0.00000 -0.15133 1.68148 A32 2.79022 0.02506 0.04932 0.00000 0.05278 2.84301 A33 1.54496 0.00375 -0.00623 0.00000 -0.01081 1.53415 A34 1.41823 0.07063 0.13937 0.00000 0.13321 1.55144 A35 2.85920 0.09456 0.19672 0.00000 0.19406 3.05325 A36 1.44983 0.02268 0.05544 0.00000 0.05578 1.50561 D1 -0.00035 -0.00045 -0.00027 0.00000 -0.00065 -0.00100 D2 3.13991 -0.00208 -0.00315 0.00000 -0.00413 3.13578 D3 -3.13714 0.00308 0.00923 0.00000 0.00970 -3.12744 D4 0.00311 0.00146 0.00635 0.00000 0.00622 0.00933 D5 0.00164 0.00130 0.00285 0.00000 0.00328 0.00492 D6 -3.13970 0.00124 0.00335 0.00000 0.00363 -3.13608 D7 3.13711 -0.00292 -0.00927 0.00000 -0.00940 3.12771 D8 -0.00423 -0.00297 -0.00877 0.00000 -0.00905 -0.01328 D9 2.09694 0.00277 0.01613 0.00000 0.01394 2.11088 D10 -0.01141 -0.00941 -0.02289 0.00000 -0.02444 -0.03585 D11 -2.11214 -0.01409 -0.04664 0.00000 -0.04734 -2.15947 D12 -1.03910 0.00669 0.02712 0.00000 0.02558 -1.01352 D13 3.13573 -0.00548 -0.01190 0.00000 -0.01280 3.12293 D14 1.03501 -0.01016 -0.03565 0.00000 -0.03570 0.99931 D15 -0.00109 -0.00066 -0.00239 0.00000 -0.00231 -0.00340 D16 3.14123 -0.00044 -0.00103 0.00000 -0.00111 3.14012 D17 -3.14097 0.00134 0.00129 0.00000 0.00198 -3.13899 D18 0.00135 0.00155 0.00265 0.00000 0.00318 0.00453 D19 -2.10264 -0.00608 -0.02779 0.00000 -0.02603 -2.12867 D20 0.00620 0.00712 0.01225 0.00000 0.01347 0.01966 D21 2.11285 0.01178 0.04793 0.00000 0.04724 2.16008 D22 1.03740 -0.00792 -0.03113 0.00000 -0.02998 1.00743 D23 -3.13694 0.00528 0.00891 0.00000 0.00952 -3.12743 D24 -1.03029 0.00994 0.04459 0.00000 0.04329 -0.98701 D25 0.00123 0.00092 0.00247 0.00000 0.00263 0.00386 D26 -3.14100 0.00037 0.00123 0.00000 0.00121 -3.13979 D27 -3.14109 0.00071 0.00113 0.00000 0.00145 -3.13964 D28 -0.00013 0.00015 -0.00011 0.00000 0.00002 -0.00010 D29 0.00008 -0.00006 0.00014 0.00000 0.00002 0.00010 D30 3.14058 -0.00065 -0.00173 0.00000 -0.00189 3.13869 D31 -3.14088 0.00049 0.00139 0.00000 0.00146 -3.13942 D32 -0.00038 -0.00010 -0.00049 0.00000 -0.00046 -0.00083 D33 -0.00152 -0.00106 -0.00281 0.00000 -0.00299 -0.00451 D34 3.13982 -0.00101 -0.00331 0.00000 -0.00333 3.13649 D35 3.14116 -0.00047 -0.00095 0.00000 -0.00109 3.14007 D36 -0.00068 -0.00042 -0.00144 0.00000 -0.00143 -0.00211 D37 0.01474 0.01237 0.02946 0.00000 0.02751 0.04225 D38 -1.83402 0.01047 0.00680 0.00000 0.00613 -1.82789 D39 -2.97001 -0.04055 -0.08202 0.00000 -0.08099 -3.05100 D40 -2.07405 0.01400 0.02957 0.00000 0.02671 -2.04733 D41 2.36037 0.01209 0.00691 0.00000 0.00533 2.36570 D42 1.22438 -0.03892 -0.08191 0.00000 -0.08179 1.14260 D43 2.10971 0.01562 0.04171 0.00000 0.04032 2.15004 D44 0.26095 0.01372 0.01904 0.00000 0.01894 0.27989 D45 -0.87504 -0.03730 -0.06977 0.00000 -0.06817 -0.94322 D46 -0.01278 -0.01157 -0.02546 0.00000 -0.02353 -0.03631 D47 2.78735 0.01677 0.03500 0.00000 0.03295 2.82030 D48 2.53402 -0.00572 -0.00793 0.00000 -0.00790 2.52612 D49 2.07925 -0.00905 -0.01901 0.00000 -0.01622 2.06304 D50 -1.40380 0.01930 0.04144 0.00000 0.04026 -1.36354 D51 -1.65713 -0.00320 -0.00148 0.00000 -0.00059 -1.65772 D52 -2.09816 -0.00968 -0.01858 0.00000 -0.01716 -2.11532 D53 0.70198 0.01866 0.04188 0.00000 0.03932 0.74129 D54 0.44864 -0.00384 -0.00105 0.00000 -0.00153 0.44711 Item Value Threshold Converged? Maximum Force 0.274875 0.000450 NO RMS Force 0.043874 0.000300 NO Maximum Displacement 0.598688 0.001800 NO RMS Displacement 0.094320 0.001200 NO Predicted change in Energy=-1.187744D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340631 -1.077713 1.036408 2 6 0 -0.899894 -1.065613 1.048226 3 6 0 -0.217065 0.136845 1.070516 4 6 0 -0.950750 1.339307 1.077167 5 6 0 -2.339116 1.326215 1.066282 6 6 0 -3.048804 0.110106 1.048438 7 6 0 -2.833061 -2.529400 1.032664 8 6 0 -0.380250 -2.514661 1.039223 9 1 0 0.876233 0.161825 1.081087 10 1 0 -0.413766 2.293835 1.093081 11 1 0 -2.894679 2.269919 1.074412 12 1 0 -4.142385 0.114000 1.044835 13 1 0 -3.464579 -2.645714 1.950679 14 1 0 0.257157 -2.640563 1.952439 15 16 0 -1.614017 -3.618689 0.988941 16 8 0 -0.572861 -4.713685 0.497522 17 8 0 -2.670078 -4.711722 0.865861 18 1 0 0.305593 -2.597032 0.134427 19 1 0 -3.501226 -2.670405 0.136804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440836 0.000000 3 C 2.446600 1.382989 0.000000 4 C 2.788443 2.405632 1.408635 0.000000 5 C 2.404114 2.791510 2.432637 1.388471 0.000000 6 C 1.382956 2.449516 2.831952 2.431788 1.408153 7 C 1.532937 2.424881 3.735470 4.302554 3.887271 8 C 2.430622 1.539433 2.656708 3.896150 4.311638 9 H 3.447704 2.159239 1.093634 2.173556 3.419721 10 H 3.883730 3.394735 2.166057 1.095322 2.154990 11 H 3.393384 3.886596 3.423396 2.155205 1.095123 12 H 2.160224 3.450397 3.925470 3.418911 2.172947 13 H 2.134895 3.144638 4.366197 4.791946 4.221972 14 H 3.167036 2.153331 2.952401 4.250235 4.822990 15 S 2.643252 2.651732 4.007763 5.002942 4.998382 16 O 4.078689 3.703870 4.897199 6.092413 6.318508 17 O 3.652895 4.057205 5.437625 6.294099 6.050321 18 H 3.181886 2.152550 2.936583 4.238150 4.822313 19 H 2.166318 3.189509 4.420202 4.844275 4.264668 6 7 8 9 10 6 C 0.000000 7 C 2.648355 0.000000 8 C 3.743083 2.452864 0.000000 9 H 3.925514 4.583001 2.957039 0.000000 10 H 3.422586 5.396317 4.808915 2.491928 0.000000 11 H 2.165461 4.799896 5.405165 4.320172 2.481099 12 H 1.093593 2.949922 4.589505 5.018976 4.319329 13 H 2.929412 1.120310 3.218853 5.242243 5.868738 14 H 4.394630 3.226111 1.120760 2.999314 5.053406 15 S 3.995756 1.635399 1.656377 4.527927 6.034019 16 O 5.450025 3.188414 2.272937 5.119670 7.034582 17 O 4.840123 2.194747 3.178119 6.031094 7.363450 18 H 4.406358 3.265356 1.138341 2.972051 5.035580 19 H 2.960913 1.126451 3.252554 5.298617 5.923728 11 12 13 14 15 11 H 0.000000 12 H 2.491110 0.000000 13 H 5.025543 2.982616 0.000000 14 H 5.900664 5.269471 3.721740 0.000000 15 S 6.026865 4.508740 2.301347 2.320851 0.000000 16 O 7.382030 6.028897 3.840599 2.665249 1.588873 17 O 6.988365 5.048496 2.465046 3.746873 1.524839 18 H 5.900214 5.288009 4.185133 1.819178 2.336424 19 H 5.064959 2.998085 1.814413 4.174070 2.277485 16 17 18 19 16 O 0.000000 17 O 2.129318 0.000000 18 H 2.320289 3.723107 0.000000 19 H 3.588932 2.321488 3.807526 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 -0.798595 -0.714908 0.003779 2 6 0 -0.805251 0.725040 0.053935 3 6 0 -2.004480 1.413635 0.035358 4 6 0 -3.208852 0.686665 -0.037131 5 6 0 -3.201033 -0.700962 -0.084891 6 6 0 -1.988502 -1.416600 -0.061927 7 6 0 0.649433 -1.215044 0.058311 8 6 0 0.644627 1.236755 0.130449 9 1 0 -2.025388 2.506378 0.074240 10 1 0 -4.160750 1.228276 -0.053792 11 1 0 -4.146296 -1.251340 -0.138328 12 1 0 -1.996778 -2.509653 -0.095284 13 1 0 0.717581 -1.871566 0.963534 14 1 0 0.727884 1.848758 1.065661 15 16 0 1.744631 -0.001280 0.101329 16 8 0 2.866920 1.046628 -0.307169 17 8 0 2.837994 -1.059663 0.003788 18 1 0 0.774492 1.946134 -0.750311 19 1 0 0.831767 -1.859727 -0.847243 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8177966 0.6514761 0.5355130 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.1349124710 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000812 0.001187 0.000910 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734762304626E-01 A.U. after 18 cycles NFock= 17 Conv=0.49D-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 0.018194973 -0.017419310 0.000142421 2 6 -0.017676648 -0.021045736 0.000904720 3 6 0.005210670 -0.006417480 -0.000333225 4 6 0.002493124 0.002344459 0.000135607 5 6 -0.002269780 0.002603438 0.000170787 6 6 -0.004698950 -0.006270628 -0.000323275 7 6 -0.050758028 0.105863677 0.006708943 8 6 0.045136853 0.092034606 0.018639993 9 1 -0.002272524 0.000046488 -0.000083489 10 1 -0.000802110 -0.002394372 -0.000105892 11 1 0.000867126 -0.002245282 -0.000122948 12 1 0.002277572 -0.000081273 -0.000170598 13 1 -0.008207565 -0.002530158 -0.005093725 14 1 0.006656263 -0.001364683 -0.007071082 15 16 0.029256774 -0.213263070 -0.076468941 16 8 -0.003710799 0.054249444 0.018697631 17 8 -0.012792713 0.020144025 0.029751100 18 1 0.000310618 -0.004823572 0.009334987 19 1 -0.007214857 0.000569426 0.005286988 ------------------------------------------------------------------- Cartesian Forces: Max 0.213263070 RMS 0.038293157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094248306 RMS 0.014676123 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01639 0.01663 0.02020 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02223 0.02240 0.04268 Eigenvalues --- 0.05565 0.05597 0.06135 0.06669 0.08101 Eigenvalues --- 0.08176 0.10425 0.10574 0.10686 0.11388 Eigenvalues --- 0.13850 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21273 0.22000 0.22607 0.24079 0.24617 Eigenvalues --- 0.24651 0.33648 0.33654 0.33799 0.33804 Eigenvalues --- 0.34683 0.34999 0.37220 0.37230 0.37230 Eigenvalues --- 0.37232 0.40158 0.41982 0.43694 0.46224 Eigenvalues --- 0.47666 0.48707 0.64879 0.90565 1.06659 Eigenvalues --- 1.11287 RFO step: Lambda=-4.26619716D-02 EMin= 1.63897686D-02 Quartic linear search produced a step of 0.41238. Iteration 1 RMS(Cart)= 0.00514085 RMS(Int)= 0.04260258 Iteration 2 RMS(Cart)= 0.00053183 RMS(Int)= 0.04211255 Iteration 3 RMS(Cart)= 0.00051562 RMS(Int)= 0.04163739 Iteration 4 RMS(Cart)= 0.00050022 RMS(Int)= 0.04117636 Iteration 5 RMS(Cart)= 0.00048557 RMS(Int)= 0.04072878 Iteration 6 RMS(Cart)= 0.00047162 RMS(Int)= 0.04029400 Iteration 7 RMS(Cart)= 0.00045833 RMS(Int)= 0.03987144 Iteration 8 RMS(Cart)= 0.00044564 RMS(Int)= 0.03946053 Iteration 9 RMS(Cart)= 0.00043353 RMS(Int)= 0.03906075 Iteration 10 RMS(Cart)= 0.00042195 RMS(Int)= 0.03867161 Iteration 11 RMS(Cart)= 0.00008370 RMS(Int)= 0.03859443 Iteration 12 RMS(Cart)= 0.00008289 RMS(Int)= 0.03851800 Iteration 13 RMS(Cart)= 0.00008208 RMS(Int)= 0.03844231 Iteration 14 RMS(Cart)= 0.00008129 RMS(Int)= 0.03836735 Iteration 15 RMS(Cart)= 0.00008051 RMS(Int)= 0.03829310 Iteration 16 RMS(Cart)= 0.00007974 RMS(Int)= 0.03821957 Iteration 17 RMS(Cart)= 0.00007899 RMS(Int)= 0.03814673 Iteration 18 RMS(Cart)= 0.00007824 RMS(Int)= 0.03807458 Iteration 19 RMS(Cart)= 0.00007751 RMS(Int)= 0.03800310 Iteration 20 RMS(Cart)= 0.00007678 RMS(Int)= 0.03793229 Iteration 21 RMS(Cart)= 0.00007607 RMS(Int)= 0.03786214 Iteration 22 RMS(Cart)= 0.00007536 RMS(Int)= 0.03779264 Iteration 23 RMS(Cart)= 0.00007467 RMS(Int)= 0.03772377 Iteration 24 RMS(Cart)= 0.00007399 RMS(Int)= 0.03765554 Iteration 25 RMS(Cart)= 0.00007331 RMS(Int)= 0.03758792 Iteration 26 RMS(Cart)= 0.00007265 RMS(Int)= 0.03752091 Iteration 27 RMS(Cart)= 0.00007199 RMS(Int)= 0.03745451 Iteration 28 RMS(Cart)= 0.00007135 RMS(Int)= 0.03738870 Iteration 29 RMS(Cart)= 0.00007071 RMS(Int)= 0.03732348 Iteration 30 RMS(Cart)= 0.00007008 RMS(Int)= 0.03725884 Iteration 31 RMS(Cart)= 0.00006946 RMS(Int)= 0.03719477 Iteration 32 RMS(Cart)= 0.00006885 RMS(Int)= 0.03713126 Iteration 33 RMS(Cart)= 0.00006825 RMS(Int)= 0.03706830 Iteration 34 RMS(Cart)= 0.00006766 RMS(Int)= 0.03700589 Iteration 35 RMS(Cart)= 0.00006707 RMS(Int)= 0.03694403 Iteration 36 RMS(Cart)= 0.00006649 RMS(Int)= 0.03688269 Iteration 37 RMS(Cart)= 0.00006592 RMS(Int)= 0.03682188 Iteration 38 RMS(Cart)= 0.00006536 RMS(Int)= 0.03676159 Iteration 39 RMS(Cart)= 0.00006480 RMS(Int)= 0.03670181 Iteration 40 RMS(Cart)= 0.00006425 RMS(Int)= 0.03664254 Iteration 41 RMS(Cart)= 0.00006371 RMS(Int)= 0.03658376 Iteration 42 RMS(Cart)= 0.00006318 RMS(Int)= 0.03652548 Iteration 43 RMS(Cart)= 0.00006265 RMS(Int)= 0.03646768 Iteration 44 RMS(Cart)= 0.00006213 RMS(Int)= 0.03641037 Iteration 45 RMS(Cart)= 0.00006162 RMS(Int)= 0.03635352 Iteration 46 RMS(Cart)= 0.00006111 RMS(Int)= 0.03629715 Iteration 47 RMS(Cart)= 0.00006061 RMS(Int)= 0.03624123 Iteration 48 RMS(Cart)= 0.00006011 RMS(Int)= 0.03618577 Iteration 49 RMS(Cart)= 0.00005962 RMS(Int)= 0.03613077 Iteration 50 RMS(Cart)= 0.00005914 RMS(Int)= 0.03607620 Iteration 51 RMS(Cart)= 0.00005866 RMS(Int)= 0.03602208 Iteration 52 RMS(Cart)= 0.00005819 RMS(Int)= 0.03596839 Iteration 53 RMS(Cart)= 0.00005773 RMS(Int)= 0.03591512 Iteration 54 RMS(Cart)= 0.00005727 RMS(Int)= 0.03586228 Iteration 55 RMS(Cart)= 0.00005682 RMS(Int)= 0.03580986 Iteration 56 RMS(Cart)= 0.00005637 RMS(Int)= 0.03575785 Iteration 57 RMS(Cart)= 0.00005593 RMS(Int)= 0.03570625 Iteration 58 RMS(Cart)= 0.00005549 RMS(Int)= 0.03565505 Iteration 59 RMS(Cart)= 0.00005506 RMS(Int)= 0.03560425 Iteration 60 RMS(Cart)= 0.00005463 RMS(Int)= 0.03555385 Iteration 61 RMS(Cart)= 0.00005421 RMS(Int)= 0.03550383 Iteration 62 RMS(Cart)= 0.00005379 RMS(Int)= 0.03545419 Iteration 63 RMS(Cart)= 0.00005338 RMS(Int)= 0.03540494 Iteration 64 RMS(Cart)= 0.00005297 RMS(Int)= 0.03535606 Iteration 65 RMS(Cart)= 0.00005257 RMS(Int)= 0.03530755 Iteration 66 RMS(Cart)= 0.00005217 RMS(Int)= 0.03525941 Iteration 67 RMS(Cart)= 0.00005178 RMS(Int)= 0.03521163 Iteration 68 RMS(Cart)= 0.00005139 RMS(Int)= 0.03516421 Iteration 69 RMS(Cart)= 0.00005100 RMS(Int)= 0.03511715 Iteration 70 RMS(Cart)= 0.00005062 RMS(Int)= 0.03507043 Iteration 71 RMS(Cart)= 0.00005025 RMS(Int)= 0.03502406 Iteration 72 RMS(Cart)= 0.00004988 RMS(Int)= 0.03497804 Iteration 73 RMS(Cart)= 0.00004951 RMS(Int)= 0.03493235 Iteration 74 RMS(Cart)= 0.00004915 RMS(Int)= 0.03488699 Iteration 75 RMS(Cart)= 0.00004879 RMS(Int)= 0.03484197 Iteration 76 RMS(Cart)= 0.00004843 RMS(Int)= 0.03479728 Iteration 77 RMS(Cart)= 0.00004808 RMS(Int)= 0.03475290 Iteration 78 RMS(Cart)= 0.00004773 RMS(Int)= 0.03470885 Iteration 79 RMS(Cart)= 0.00004739 RMS(Int)= 0.03466512 Iteration 80 RMS(Cart)= 0.00004705 RMS(Int)= 0.03462170 Iteration 81 RMS(Cart)= 0.00004671 RMS(Int)= 0.03457859 Iteration 82 RMS(Cart)= 0.00004638 RMS(Int)= 0.03453578 Iteration 83 RMS(Cart)= 0.00004605 RMS(Int)= 0.03449328 Iteration 84 RMS(Cart)= 0.00004573 RMS(Int)= 0.03445108 Iteration 85 RMS(Cart)= 0.00004540 RMS(Int)= 0.03440917 Iteration 86 RMS(Cart)= 0.00004509 RMS(Int)= 0.03436756 Iteration 87 RMS(Cart)= 0.00004477 RMS(Int)= 0.03432624 Iteration 88 RMS(Cart)= 0.00004446 RMS(Int)= 0.03428521 Iteration 89 RMS(Cart)= 0.00004415 RMS(Int)= 0.03424446 Iteration 90 RMS(Cart)= 0.00004385 RMS(Int)= 0.03420399 Iteration 91 RMS(Cart)= 0.00004354 RMS(Int)= 0.03416380 Iteration 92 RMS(Cart)= 0.00004324 RMS(Int)= 0.03412389 Iteration 93 RMS(Cart)= 0.00004295 RMS(Int)= 0.03408425 Iteration 94 RMS(Cart)= 0.00004265 RMS(Int)= 0.03404488 Iteration 95 RMS(Cart)= 0.00004237 RMS(Int)= 0.03400577 Iteration 96 RMS(Cart)= 0.00004208 RMS(Int)= 0.03396694 Iteration 97 RMS(Cart)= 0.00004179 RMS(Int)= 0.03392836 Iteration 98 RMS(Cart)= 0.00004151 RMS(Int)= 0.03389004 Iteration 99 RMS(Cart)= 0.00004123 RMS(Int)= 0.03385198 Iteration100 RMS(Cart)= 0.00004096 RMS(Int)= 0.03381418 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 6.33D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00485600 RMS(Int)= 0.03988711 Iteration 2 RMS(Cart)= 0.00044703 RMS(Int)= 0.03947841 Iteration 3 RMS(Cart)= 0.00043495 RMS(Int)= 0.03908070 Iteration 4 RMS(Cart)= 0.00042341 RMS(Int)= 0.03869349 Iteration 5 RMS(Cart)= 0.00041236 RMS(Int)= 0.03831633 Iteration 6 RMS(Cart)= 0.00040179 RMS(Int)= 0.03794879 Iteration 7 RMS(Cart)= 0.00039166 RMS(Int)= 0.03759048 Iteration 8 RMS(Cart)= 0.00038194 RMS(Int)= 0.03724101 Iteration 9 RMS(Cart)= 0.00037262 RMS(Int)= 0.03690003 Iteration 10 RMS(Cart)= 0.00036367 RMS(Int)= 0.03656720 Iteration 11 RMS(Cart)= 0.00035508 RMS(Int)= 0.03624221 Iteration 12 RMS(Cart)= 0.00034681 RMS(Int)= 0.03592475 Iteration 13 RMS(Cart)= 0.00033885 RMS(Int)= 0.03561454 Iteration 14 RMS(Cart)= 0.00033120 RMS(Int)= 0.03531131 Iteration 15 RMS(Cart)= 0.00032383 RMS(Int)= 0.03501481 Iteration 16 RMS(Cart)= 0.00031672 RMS(Int)= 0.03472478 Iteration 17 RMS(Cart)= 0.00030987 RMS(Int)= 0.03444100 Iteration 18 RMS(Cart)= 0.00005195 RMS(Int)= 0.03439343 Iteration 19 RMS(Cart)= 0.00005157 RMS(Int)= 0.03434621 Iteration 20 RMS(Cart)= 0.00005120 RMS(Int)= 0.03429933 Iteration 21 RMS(Cart)= 0.00005083 RMS(Int)= 0.03425278 Iteration 22 RMS(Cart)= 0.00005046 RMS(Int)= 0.03420658 Iteration 23 RMS(Cart)= 0.00005010 RMS(Int)= 0.03416070 Iteration 24 RMS(Cart)= 0.00004974 RMS(Int)= 0.03411516 Iteration 25 RMS(Cart)= 0.00004938 RMS(Int)= 0.03406994 Iteration 26 RMS(Cart)= 0.00004903 RMS(Int)= 0.03402504 Iteration 27 RMS(Cart)= 0.00004868 RMS(Int)= 0.03398045 Iteration 28 RMS(Cart)= 0.00004834 RMS(Int)= 0.03393618 Iteration 29 RMS(Cart)= 0.00004800 RMS(Int)= 0.03389223 Iteration 30 RMS(Cart)= 0.00004766 RMS(Int)= 0.03384858 Iteration 31 RMS(Cart)= 0.00004733 RMS(Int)= 0.03380523 Iteration 32 RMS(Cart)= 0.00004700 RMS(Int)= 0.03376219 Iteration 33 RMS(Cart)= 0.00004667 RMS(Int)= 0.03371944 Iteration 34 RMS(Cart)= 0.00004635 RMS(Int)= 0.03367699 Iteration 35 RMS(Cart)= 0.00004603 RMS(Int)= 0.03363483 Iteration 36 RMS(Cart)= 0.00004572 RMS(Int)= 0.03359295 Iteration 37 RMS(Cart)= 0.00004541 RMS(Int)= 0.03355137 Iteration 38 RMS(Cart)= 0.00004510 RMS(Int)= 0.03351006 Iteration 39 RMS(Cart)= 0.00004479 RMS(Int)= 0.03346904 Iteration 40 RMS(Cart)= 0.00004449 RMS(Int)= 0.03342829 Iteration 41 RMS(Cart)= 0.00004419 RMS(Int)= 0.03338782 Iteration 42 RMS(Cart)= 0.00004389 RMS(Int)= 0.03334761 Iteration 43 RMS(Cart)= 0.00004360 RMS(Int)= 0.03330768 Iteration 44 RMS(Cart)= 0.00004331 RMS(Int)= 0.03326801 Iteration 45 RMS(Cart)= 0.00004302 RMS(Int)= 0.03322860 Iteration 46 RMS(Cart)= 0.00004274 RMS(Int)= 0.03318946 Iteration 47 RMS(Cart)= 0.00004245 RMS(Int)= 0.03315057 Iteration 48 RMS(Cart)= 0.00004218 RMS(Int)= 0.03311193 Iteration 49 RMS(Cart)= 0.00004190 RMS(Int)= 0.03307355 Iteration 50 RMS(Cart)= 0.00004163 RMS(Int)= 0.03303542 Iteration 51 RMS(Cart)= 0.00004135 RMS(Int)= 0.03299754 Iteration 52 RMS(Cart)= 0.00004109 RMS(Int)= 0.03295990 Iteration 53 RMS(Cart)= 0.00004082 RMS(Int)= 0.03292250 Iteration 54 RMS(Cart)= 0.00004056 RMS(Int)= 0.03288535 Iteration 55 RMS(Cart)= 0.00004030 RMS(Int)= 0.03284843 Iteration 56 RMS(Cart)= 0.00004004 RMS(Int)= 0.03281175 Iteration 57 RMS(Cart)= 0.00003979 RMS(Int)= 0.03277530 Iteration 58 RMS(Cart)= 0.00003953 RMS(Int)= 0.03273909 Iteration 59 RMS(Cart)= 0.00003928 RMS(Int)= 0.03270310 Iteration 60 RMS(Cart)= 0.00003903 RMS(Int)= 0.03266734 Iteration 61 RMS(Cart)= 0.00003879 RMS(Int)= 0.03263180 Iteration 62 RMS(Cart)= 0.00003855 RMS(Int)= 0.03259649 Iteration 63 RMS(Cart)= 0.00003830 RMS(Int)= 0.03256139 Iteration 64 RMS(Cart)= 0.00003807 RMS(Int)= 0.03252652 Iteration 65 RMS(Cart)= 0.00003783 RMS(Int)= 0.03249186 Iteration 66 RMS(Cart)= 0.00003760 RMS(Int)= 0.03245741 Iteration 67 RMS(Cart)= 0.00003736 RMS(Int)= 0.03242318 Iteration 68 RMS(Cart)= 0.00003713 RMS(Int)= 0.03238916 Iteration 69 RMS(Cart)= 0.00003691 RMS(Int)= 0.03235535 Iteration 70 RMS(Cart)= 0.00003668 RMS(Int)= 0.03232174 Iteration 71 RMS(Cart)= 0.00003646 RMS(Int)= 0.03228833 Iteration 72 RMS(Cart)= 0.00003624 RMS(Int)= 0.03225513 Iteration 73 RMS(Cart)= 0.00003602 RMS(Int)= 0.03222214 Iteration 74 RMS(Cart)= 0.00003580 RMS(Int)= 0.03218933 Iteration 75 RMS(Cart)= 0.00003558 RMS(Int)= 0.03215673 Iteration 76 RMS(Cart)= 0.00003537 RMS(Int)= 0.03212432 Iteration 77 RMS(Cart)= 0.00003516 RMS(Int)= 0.03209211 Iteration 78 RMS(Cart)= 0.00003495 RMS(Int)= 0.03206009 Iteration 79 RMS(Cart)= 0.00003474 RMS(Int)= 0.03202826 Iteration 80 RMS(Cart)= 0.00003453 RMS(Int)= 0.03199661 Iteration 81 RMS(Cart)= 0.00003433 RMS(Int)= 0.03196515 Iteration 82 RMS(Cart)= 0.00003413 RMS(Int)= 0.03193388 Iteration 83 RMS(Cart)= 0.00003393 RMS(Int)= 0.03190280 Iteration 84 RMS(Cart)= 0.00003373 RMS(Int)= 0.03187189 Iteration 85 RMS(Cart)= 0.00003353 RMS(Int)= 0.03184116 Iteration 86 RMS(Cart)= 0.00003334 RMS(Int)= 0.03181062 Iteration 87 RMS(Cart)= 0.00003314 RMS(Int)= 0.03178025 Iteration 88 RMS(Cart)= 0.00003295 RMS(Int)= 0.03175005 Iteration 89 RMS(Cart)= 0.00003276 RMS(Int)= 0.03172003 Iteration 90 RMS(Cart)= 0.00003257 RMS(Int)= 0.03169019 Iteration 91 RMS(Cart)= 0.00003238 RMS(Int)= 0.03166051 Iteration 92 RMS(Cart)= 0.00003220 RMS(Int)= 0.03163101 Iteration 93 RMS(Cart)= 0.00003201 RMS(Int)= 0.03160167 Iteration 94 RMS(Cart)= 0.00003183 RMS(Int)= 0.03157250 Iteration 95 RMS(Cart)= 0.00003165 RMS(Int)= 0.03154349 Iteration 96 RMS(Cart)= 0.00003147 RMS(Int)= 0.03151465 Iteration 97 RMS(Cart)= 0.00003129 RMS(Int)= 0.03148597 Iteration 98 RMS(Cart)= 0.00003112 RMS(Int)= 0.03145745 Iteration 99 RMS(Cart)= 0.00003094 RMS(Int)= 0.03142910 Iteration100 RMS(Cart)= 0.00003077 RMS(Int)= 0.03140090 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 6.12D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00459034 RMS(Int)= 0.03725325 Iteration 2 RMS(Cart)= 0.00037325 RMS(Int)= 0.03691606 Iteration 3 RMS(Cart)= 0.00036437 RMS(Int)= 0.03658684 Iteration 4 RMS(Cart)= 0.00035584 RMS(Int)= 0.03626528 Iteration 5 RMS(Cart)= 0.00034764 RMS(Int)= 0.03595108 Iteration 6 RMS(Cart)= 0.00033974 RMS(Int)= 0.03564399 Iteration 7 RMS(Cart)= 0.00033214 RMS(Int)= 0.03534372 Iteration 8 RMS(Cart)= 0.00032482 RMS(Int)= 0.03505004 Iteration 9 RMS(Cart)= 0.00031776 RMS(Int)= 0.03476271 Iteration 10 RMS(Cart)= 0.00031095 RMS(Int)= 0.03448150 Iteration 11 RMS(Cart)= 0.00030438 RMS(Int)= 0.03420620 Iteration 12 RMS(Cart)= 0.00029804 RMS(Int)= 0.03393661 Iteration 13 RMS(Cart)= 0.00029191 RMS(Int)= 0.03367253 Iteration 14 RMS(Cart)= 0.00028599 RMS(Int)= 0.03341378 Iteration 15 RMS(Cart)= 0.00028026 RMS(Int)= 0.03316019 Iteration 16 RMS(Cart)= 0.00027473 RMS(Int)= 0.03291158 Iteration 17 RMS(Cart)= 0.00026937 RMS(Int)= 0.03266780 Iteration 18 RMS(Cart)= 0.00026418 RMS(Int)= 0.03242870 Iteration 19 RMS(Cart)= 0.00025915 RMS(Int)= 0.03219412 Iteration 20 RMS(Cart)= 0.00025428 RMS(Int)= 0.03196392 Iteration 21 RMS(Cart)= 0.00024956 RMS(Int)= 0.03173798 Iteration 22 RMS(Cart)= 0.00024499 RMS(Int)= 0.03151617 Iteration 23 RMS(Cart)= 0.00024055 RMS(Int)= 0.03129836 Iteration 24 RMS(Cart)= 0.00023624 RMS(Int)= 0.03108443 Iteration 25 RMS(Cart)= 0.00023205 RMS(Int)= 0.03087427 Iteration 26 RMS(Cart)= 0.00022799 RMS(Int)= 0.03066778 Iteration 27 RMS(Cart)= 0.00022405 RMS(Int)= 0.03046484 Iteration 28 RMS(Cart)= 0.00022021 RMS(Int)= 0.03026536 Iteration 29 RMS(Cart)= 0.00021648 RMS(Int)= 0.03006925 Iteration 30 RMS(Cart)= 0.00002855 RMS(Int)= 0.03004339 Iteration 31 RMS(Cart)= 0.00002840 RMS(Int)= 0.03001766 Iteration 32 RMS(Cart)= 0.00002826 RMS(Int)= 0.02999206 Iteration 33 RMS(Cart)= 0.00002811 RMS(Int)= 0.02996660 Iteration 34 RMS(Cart)= 0.00002797 RMS(Int)= 0.02994126 Iteration 35 RMS(Cart)= 0.00002782 RMS(Int)= 0.02991606 Iteration 36 RMS(Cart)= 0.00002768 RMS(Int)= 0.02989098 Iteration 37 RMS(Cart)= 0.00002754 RMS(Int)= 0.02986603 Iteration 38 RMS(Cart)= 0.00002740 RMS(Int)= 0.02984121 Iteration 39 RMS(Cart)= 0.00002726 RMS(Int)= 0.02981652 Iteration 40 RMS(Cart)= 0.00002712 RMS(Int)= 0.02979194 Iteration 41 RMS(Cart)= 0.00002699 RMS(Int)= 0.02976750 Iteration 42 RMS(Cart)= 0.00002685 RMS(Int)= 0.02974317 Iteration 43 RMS(Cart)= 0.00002672 RMS(Int)= 0.02971897 Iteration 44 RMS(Cart)= 0.00002658 RMS(Int)= 0.02969488 Iteration 45 RMS(Cart)= 0.00002645 RMS(Int)= 0.02967092 Iteration 46 RMS(Cart)= 0.00002632 RMS(Int)= 0.02964708 Iteration 47 RMS(Cart)= 0.00002619 RMS(Int)= 0.02962335 Iteration 48 RMS(Cart)= 0.00002606 RMS(Int)= 0.02959974 Iteration 49 RMS(Cart)= 0.00002593 RMS(Int)= 0.02957625 Iteration 50 RMS(Cart)= 0.00002580 RMS(Int)= 0.02955288 Iteration 51 RMS(Cart)= 0.00002567 RMS(Int)= 0.02952962 Iteration 52 RMS(Cart)= 0.00002555 RMS(Int)= 0.02950647 Iteration 53 RMS(Cart)= 0.00002542 RMS(Int)= 0.02948344 Iteration 54 RMS(Cart)= 0.00002530 RMS(Int)= 0.02946052 Iteration 55 RMS(Cart)= 0.00002518 RMS(Int)= 0.02943771 Iteration 56 RMS(Cart)= 0.00002505 RMS(Int)= 0.02941501 Iteration 57 RMS(Cart)= 0.00002493 RMS(Int)= 0.02939242 Iteration 58 RMS(Cart)= 0.00002481 RMS(Int)= 0.02936994 Iteration 59 RMS(Cart)= 0.00002469 RMS(Int)= 0.02934757 Iteration 60 RMS(Cart)= 0.00002457 RMS(Int)= 0.02932530 Iteration 61 RMS(Cart)= 0.00002445 RMS(Int)= 0.02930315 Iteration 62 RMS(Cart)= 0.00002434 RMS(Int)= 0.02928110 Iteration 63 RMS(Cart)= 0.00002422 RMS(Int)= 0.02925915 Iteration 64 RMS(Cart)= 0.00002410 RMS(Int)= 0.02923731 Iteration 65 RMS(Cart)= 0.00002399 RMS(Int)= 0.02921557 Iteration 66 RMS(Cart)= 0.00002388 RMS(Int)= 0.02919394 Iteration 67 RMS(Cart)= 0.00002376 RMS(Int)= 0.02917241 Iteration 68 RMS(Cart)= 0.00002365 RMS(Int)= 0.02915098 Iteration 69 RMS(Cart)= 0.00002354 RMS(Int)= 0.02912965 Iteration 70 RMS(Cart)= 0.00002343 RMS(Int)= 0.02910842 Iteration 71 RMS(Cart)= 0.00002332 RMS(Int)= 0.02908729 Iteration 72 RMS(Cart)= 0.00002321 RMS(Int)= 0.02906626 Iteration 73 RMS(Cart)= 0.00002310 RMS(Int)= 0.02904533 Iteration 74 RMS(Cart)= 0.00002299 RMS(Int)= 0.02902450 Iteration 75 RMS(Cart)= 0.00002288 RMS(Int)= 0.02900376 Iteration 76 RMS(Cart)= 0.00002278 RMS(Int)= 0.02898312 Iteration 77 RMS(Cart)= 0.00002267 RMS(Int)= 0.02896257 Iteration 78 RMS(Cart)= 0.00002257 RMS(Int)= 0.02894212 Iteration 79 RMS(Cart)= 0.00002246 RMS(Int)= 0.02892177 Iteration 80 RMS(Cart)= 0.00002236 RMS(Int)= 0.02890150 Iteration 81 RMS(Cart)= 0.00002226 RMS(Int)= 0.02888133 Iteration 82 RMS(Cart)= 0.00002216 RMS(Int)= 0.02886126 Iteration 83 RMS(Cart)= 0.00002205 RMS(Int)= 0.02884127 Iteration 84 RMS(Cart)= 0.00002195 RMS(Int)= 0.02882138 Iteration 85 RMS(Cart)= 0.00002185 RMS(Int)= 0.02880157 Iteration 86 RMS(Cart)= 0.00002175 RMS(Int)= 0.02878186 Iteration 87 RMS(Cart)= 0.00002166 RMS(Int)= 0.02876223 Iteration 88 RMS(Cart)= 0.00002156 RMS(Int)= 0.02874270 Iteration 89 RMS(Cart)= 0.00002146 RMS(Int)= 0.02872325 Iteration 90 RMS(Cart)= 0.00002136 RMS(Int)= 0.02870389 Iteration 91 RMS(Cart)= 0.00002127 RMS(Int)= 0.02868462 Iteration 92 RMS(Cart)= 0.00002117 RMS(Int)= 0.02866543 Iteration 93 RMS(Cart)= 0.00002108 RMS(Int)= 0.02864633 Iteration 94 RMS(Cart)= 0.00002098 RMS(Int)= 0.02862731 Iteration 95 RMS(Cart)= 0.00002089 RMS(Int)= 0.02860838 Iteration 96 RMS(Cart)= 0.00002080 RMS(Int)= 0.02858953 Iteration 97 RMS(Cart)= 0.00002070 RMS(Int)= 0.02857077 Iteration 98 RMS(Cart)= 0.00002061 RMS(Int)= 0.02855209 Iteration 99 RMS(Cart)= 0.00002052 RMS(Int)= 0.02853349 Iteration100 RMS(Cart)= 0.00002043 RMS(Int)= 0.02851498 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 6.15D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00435256 RMS(Int)= 0.03471424 Iteration 2 RMS(Cart)= 0.00030946 RMS(Int)= 0.03443947 Iteration 3 RMS(Cart)= 0.00030304 RMS(Int)= 0.03417037 Iteration 4 RMS(Cart)= 0.00029683 RMS(Int)= 0.03390674 Iteration 5 RMS(Cart)= 0.00029084 RMS(Int)= 0.03364840 Iteration 6 RMS(Cart)= 0.00028504 RMS(Int)= 0.03339517 Iteration 7 RMS(Cart)= 0.00027944 RMS(Int)= 0.03314689 Iteration 8 RMS(Cart)= 0.00027401 RMS(Int)= 0.03290341 Iteration 9 RMS(Cart)= 0.00026876 RMS(Int)= 0.03266456 Iteration 10 RMS(Cart)= 0.00026367 RMS(Int)= 0.03243021 Iteration 11 RMS(Cart)= 0.00025874 RMS(Int)= 0.03220022 Iteration 12 RMS(Cart)= 0.00025395 RMS(Int)= 0.03197445 Iteration 13 RMS(Cart)= 0.00024932 RMS(Int)= 0.03175278 Iteration 14 RMS(Cart)= 0.00024482 RMS(Int)= 0.03153508 Iteration 15 RMS(Cart)= 0.00024046 RMS(Int)= 0.03132125 Iteration 16 RMS(Cart)= 0.00023622 RMS(Int)= 0.03111116 Iteration 17 RMS(Cart)= 0.00023210 RMS(Int)= 0.03090471 Iteration 18 RMS(Cart)= 0.00022810 RMS(Int)= 0.03070179 Iteration 19 RMS(Cart)= 0.00022422 RMS(Int)= 0.03050232 Iteration 20 RMS(Cart)= 0.00022044 RMS(Int)= 0.03030618 Iteration 21 RMS(Cart)= 0.00021677 RMS(Int)= 0.03011330 Iteration 22 RMS(Cart)= 0.00021319 RMS(Int)= 0.02992358 Iteration 23 RMS(Cart)= 0.00020972 RMS(Int)= 0.02973693 Iteration 24 RMS(Cart)= 0.00020633 RMS(Int)= 0.02955328 Iteration 25 RMS(Cart)= 0.00020304 RMS(Int)= 0.02937255 Iteration 26 RMS(Cart)= 0.00019983 RMS(Int)= 0.02919467 Iteration 27 RMS(Cart)= 0.00019670 RMS(Int)= 0.02901955 Iteration 28 RMS(Cart)= 0.00019366 RMS(Int)= 0.02884713 Iteration 29 RMS(Cart)= 0.00019069 RMS(Int)= 0.02867734 Iteration 30 RMS(Cart)= 0.00018779 RMS(Int)= 0.02851011 Iteration 31 RMS(Cart)= 0.00018497 RMS(Int)= 0.02834539 Iteration 32 RMS(Cart)= 0.00018222 RMS(Int)= 0.02818310 Iteration 33 RMS(Cart)= 0.00017953 RMS(Int)= 0.02802320 Iteration 34 RMS(Cart)= 0.00017691 RMS(Int)= 0.02786562 Iteration 35 RMS(Cart)= 0.00017435 RMS(Int)= 0.02771031 Iteration 36 RMS(Cart)= 0.00017185 RMS(Int)= 0.02755722 Iteration 37 RMS(Cart)= 0.00016941 RMS(Int)= 0.02740629 Iteration 38 RMS(Cart)= 0.00016702 RMS(Int)= 0.02725748 Iteration 39 RMS(Cart)= 0.00016469 RMS(Int)= 0.02711073 Iteration 40 RMS(Cart)= 0.00016242 RMS(Int)= 0.02696600 Iteration 41 RMS(Cart)= 0.00016019 RMS(Int)= 0.02682324 Iteration 42 RMS(Cart)= 0.00015802 RMS(Int)= 0.02668242 Iteration 43 RMS(Cart)= 0.00015589 RMS(Int)= 0.02654348 Iteration 44 RMS(Cart)= 0.00015381 RMS(Int)= 0.02640639 Iteration 45 RMS(Cart)= 0.00015177 RMS(Int)= 0.02627110 Iteration 46 RMS(Cart)= 0.00014978 RMS(Int)= 0.02613758 Iteration 47 RMS(Cart)= 0.00014783 RMS(Int)= 0.02600579 Iteration 48 RMS(Cart)= 0.00014593 RMS(Int)= 0.02587570 Iteration 49 RMS(Cart)= 0.00014406 RMS(Int)= 0.02574726 Iteration 50 RMS(Cart)= 0.00001332 RMS(Int)= 0.02573539 Iteration 51 RMS(Cart)= 0.00001327 RMS(Int)= 0.02572356 Iteration 52 RMS(Cart)= 0.00001322 RMS(Int)= 0.02571177 Iteration 53 RMS(Cart)= 0.00001318 RMS(Int)= 0.02570002 Iteration 54 RMS(Cart)= 0.00001313 RMS(Int)= 0.02568831 Iteration 55 RMS(Cart)= 0.00001309 RMS(Int)= 0.02567664 Iteration 56 RMS(Cart)= 0.00001304 RMS(Int)= 0.02566501 Iteration 57 RMS(Cart)= 0.00001300 RMS(Int)= 0.02565342 Iteration 58 RMS(Cart)= 0.00001296 RMS(Int)= 0.02564187 Iteration 59 RMS(Cart)= 0.00001291 RMS(Int)= 0.02563035 Iteration 60 RMS(Cart)= 0.00001287 RMS(Int)= 0.02561888 Iteration 61 RMS(Cart)= 0.00001282 RMS(Int)= 0.02560745 Iteration 62 RMS(Cart)= 0.00001278 RMS(Int)= 0.02559605 Iteration 63 RMS(Cart)= 0.00001274 RMS(Int)= 0.02558470 Iteration 64 RMS(Cart)= 0.00001269 RMS(Int)= 0.02557338 Iteration 65 RMS(Cart)= 0.00001265 RMS(Int)= 0.02556210 Iteration 66 RMS(Cart)= 0.00001261 RMS(Int)= 0.02555086 Iteration 67 RMS(Cart)= 0.00001257 RMS(Int)= 0.02553965 Iteration 68 RMS(Cart)= 0.00001252 RMS(Int)= 0.02552849 Iteration 69 RMS(Cart)= 0.00001248 RMS(Int)= 0.02551736 Iteration 70 RMS(Cart)= 0.00001244 RMS(Int)= 0.02550627 Iteration 71 RMS(Cart)= 0.00001240 RMS(Int)= 0.02549521 Iteration 72 RMS(Cart)= 0.00001236 RMS(Int)= 0.02548419 Iteration 73 RMS(Cart)= 0.00001232 RMS(Int)= 0.02547321 Iteration 74 RMS(Cart)= 0.00001227 RMS(Int)= 0.02546227 Iteration 75 RMS(Cart)= 0.00001223 RMS(Int)= 0.02545136 Iteration 76 RMS(Cart)= 0.00001219 RMS(Int)= 0.02544049 Iteration 77 RMS(Cart)= 0.00001215 RMS(Int)= 0.02542965 Iteration 78 RMS(Cart)= 0.00001211 RMS(Int)= 0.02541885 Iteration 79 RMS(Cart)= 0.00001207 RMS(Int)= 0.02540809 Iteration 80 RMS(Cart)= 0.00001203 RMS(Int)= 0.02539736 Iteration 81 RMS(Cart)= 0.00001199 RMS(Int)= 0.02538667 Iteration 82 RMS(Cart)= 0.00001195 RMS(Int)= 0.02537601 Iteration 83 RMS(Cart)= 0.00001191 RMS(Int)= 0.02536539 Iteration 84 RMS(Cart)= 0.00001187 RMS(Int)= 0.02535480 Iteration 85 RMS(Cart)= 0.00001184 RMS(Int)= 0.02534424 Iteration 86 RMS(Cart)= 0.00001180 RMS(Int)= 0.02533373 Iteration 87 RMS(Cart)= 0.00001176 RMS(Int)= 0.02532324 Iteration 88 RMS(Cart)= 0.00001172 RMS(Int)= 0.02531279 Iteration 89 RMS(Cart)= 0.00001168 RMS(Int)= 0.02530237 Iteration 90 RMS(Cart)= 0.00001164 RMS(Int)= 0.02529199 Iteration 91 RMS(Cart)= 0.00001161 RMS(Int)= 0.02528164 Iteration 92 RMS(Cart)= 0.00001157 RMS(Int)= 0.02527133 Iteration 93 RMS(Cart)= 0.00001153 RMS(Int)= 0.02526105 Iteration 94 RMS(Cart)= 0.00001149 RMS(Int)= 0.02525080 Iteration 95 RMS(Cart)= 0.00001146 RMS(Int)= 0.02524058 Iteration 96 RMS(Cart)= 0.00001142 RMS(Int)= 0.02523040 Iteration 97 RMS(Cart)= 0.00001138 RMS(Int)= 0.02522025 Iteration 98 RMS(Cart)= 0.00001134 RMS(Int)= 0.02521014 Iteration 99 RMS(Cart)= 0.00001131 RMS(Int)= 0.02520005 Iteration100 RMS(Cart)= 0.00001127 RMS(Int)= 0.02519000 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 6.44D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00414743 RMS(Int)= 0.03229258 Iteration 2 RMS(Cart)= 0.00025470 RMS(Int)= 0.03207180 Iteration 3 RMS(Cart)= 0.00025013 RMS(Int)= 0.03185495 Iteration 4 RMS(Cart)= 0.00024570 RMS(Int)= 0.03164191 Iteration 5 RMS(Cart)= 0.00024140 RMS(Int)= 0.03143257 Iteration 6 RMS(Cart)= 0.00023722 RMS(Int)= 0.03122683 Iteration 7 RMS(Cart)= 0.00023317 RMS(Int)= 0.03102459 Iteration 8 RMS(Cart)= 0.00022922 RMS(Int)= 0.03082575 Iteration 9 RMS(Cart)= 0.00022538 RMS(Int)= 0.03063021 Iteration 10 RMS(Cart)= 0.00022165 RMS(Int)= 0.03043789 Iteration 11 RMS(Cart)= 0.00021802 RMS(Int)= 0.03024870 Iteration 12 RMS(Cart)= 0.00021449 RMS(Int)= 0.03006255 Iteration 13 RMS(Cart)= 0.00021105 RMS(Int)= 0.02987937 Iteration 14 RMS(Cart)= 0.00020770 RMS(Int)= 0.02969908 Iteration 15 RMS(Cart)= 0.00020444 RMS(Int)= 0.02952159 Iteration 16 RMS(Cart)= 0.00020127 RMS(Int)= 0.02934685 Iteration 17 RMS(Cart)= 0.00019817 RMS(Int)= 0.02917478 Iteration 18 RMS(Cart)= 0.00019515 RMS(Int)= 0.02900532 Iteration 19 RMS(Cart)= 0.00019221 RMS(Int)= 0.02883839 Iteration 20 RMS(Cart)= 0.00018934 RMS(Int)= 0.02867395 Iteration 21 RMS(Cart)= 0.00018654 RMS(Int)= 0.02851192 Iteration 22 RMS(Cart)= 0.00018381 RMS(Int)= 0.02835225 Iteration 23 RMS(Cart)= 0.00018114 RMS(Int)= 0.02819488 Iteration 24 RMS(Cart)= 0.00017854 RMS(Int)= 0.02803976 Iteration 25 RMS(Cart)= 0.00017599 RMS(Int)= 0.02788683 Iteration 26 RMS(Cart)= 0.00017351 RMS(Int)= 0.02773606 Iteration 27 RMS(Cart)= 0.00017108 RMS(Int)= 0.02758737 Iteration 28 RMS(Cart)= 0.00016871 RMS(Int)= 0.02744074 Iteration 29 RMS(Cart)= 0.00016640 RMS(Int)= 0.02729611 Iteration 30 RMS(Cart)= 0.00016413 RMS(Int)= 0.02715343 Iteration 31 RMS(Cart)= 0.00016192 RMS(Int)= 0.02701267 Iteration 32 RMS(Cart)= 0.00015975 RMS(Int)= 0.02687378 Iteration 33 RMS(Cart)= 0.00015764 RMS(Int)= 0.02673672 Iteration 34 RMS(Cart)= 0.00015557 RMS(Int)= 0.02660145 Iteration 35 RMS(Cart)= 0.00015354 RMS(Int)= 0.02646793 Iteration 36 RMS(Cart)= 0.00015155 RMS(Int)= 0.02633614 Iteration 37 RMS(Cart)= 0.00014961 RMS(Int)= 0.02620602 Iteration 38 RMS(Cart)= 0.00014771 RMS(Int)= 0.02607754 Iteration 39 RMS(Cart)= 0.00014585 RMS(Int)= 0.02595068 Iteration 40 RMS(Cart)= 0.00014403 RMS(Int)= 0.02582540 Iteration 41 RMS(Cart)= 0.00014224 RMS(Int)= 0.02570166 Iteration 42 RMS(Cart)= 0.00014049 RMS(Int)= 0.02557943 Iteration 43 RMS(Cart)= 0.00013877 RMS(Int)= 0.02545869 Iteration 44 RMS(Cart)= 0.00013709 RMS(Int)= 0.02533941 Iteration 45 RMS(Cart)= 0.00013545 RMS(Int)= 0.02522155 Iteration 46 RMS(Cart)= 0.00013383 RMS(Int)= 0.02510509 Iteration 47 RMS(Cart)= 0.00013225 RMS(Int)= 0.02499000 Iteration 48 RMS(Cart)= 0.00013069 RMS(Int)= 0.02487625 Iteration 49 RMS(Cart)= 0.00012917 RMS(Int)= 0.02476382 Iteration 50 RMS(Cart)= 0.00012768 RMS(Int)= 0.02465269 Iteration 51 RMS(Cart)= 0.00012621 RMS(Int)= 0.02454283 Iteration 52 RMS(Cart)= 0.00012477 RMS(Int)= 0.02443421 Iteration 53 RMS(Cart)= 0.00012336 RMS(Int)= 0.02432682 Iteration 54 RMS(Cart)= 0.00012198 RMS(Int)= 0.02422063 Iteration 55 RMS(Cart)= 0.00012062 RMS(Int)= 0.02411562 Iteration 56 RMS(Cart)= 0.00011928 RMS(Int)= 0.02401176 Iteration 57 RMS(Cart)= 0.00011797 RMS(Int)= 0.02390904 Iteration 58 RMS(Cart)= 0.00011668 RMS(Int)= 0.02380743 Iteration 59 RMS(Cart)= 0.00011542 RMS(Int)= 0.02370693 Iteration 60 RMS(Cart)= 0.00011417 RMS(Int)= 0.02360750 Iteration 61 RMS(Cart)= 0.00011295 RMS(Int)= 0.02350912 Iteration 62 RMS(Cart)= 0.00011175 RMS(Int)= 0.02341179 Iteration 63 RMS(Cart)= 0.00011058 RMS(Int)= 0.02331548 Iteration 64 RMS(Cart)= 0.00010942 RMS(Int)= 0.02322017 Iteration 65 RMS(Cart)= 0.00010828 RMS(Int)= 0.02312585 Iteration 66 RMS(Cart)= 0.00010716 RMS(Int)= 0.02303250 Iteration 67 RMS(Cart)= 0.00010606 RMS(Int)= 0.02294011 Iteration 68 RMS(Cart)= 0.00010498 RMS(Int)= 0.02284865 Iteration 69 RMS(Cart)= 0.00010392 RMS(Int)= 0.02275812 Iteration 70 RMS(Cart)= 0.00010287 RMS(Int)= 0.02266849 Iteration 71 RMS(Cart)= 0.00010184 RMS(Int)= 0.02257976 Iteration 72 RMS(Cart)= 0.00010083 RMS(Int)= 0.02249190 Iteration 73 RMS(Cart)= 0.00009983 RMS(Int)= 0.02240491 Iteration 74 RMS(Cart)= 0.00009885 RMS(Int)= 0.02231877 Iteration 75 RMS(Cart)= 0.00009789 RMS(Int)= 0.02223347 Iteration 76 RMS(Cart)= 0.00009694 RMS(Int)= 0.02214899 Iteration 77 RMS(Cart)= 0.00009601 RMS(Int)= 0.02206532 Iteration 78 RMS(Cart)= 0.00009509 RMS(Int)= 0.02198245 Iteration 79 RMS(Cart)= 0.00009418 RMS(Int)= 0.02190036 Iteration 80 RMS(Cart)= 0.00009329 RMS(Int)= 0.02181905 Iteration 81 RMS(Cart)= 0.00009241 RMS(Int)= 0.02173849 Iteration 82 RMS(Cart)= 0.00009155 RMS(Int)= 0.02165869 Iteration 83 RMS(Cart)= 0.00009070 RMS(Int)= 0.02157963 Iteration 84 RMS(Cart)= 0.00008986 RMS(Int)= 0.02150129 Iteration 85 RMS(Cart)= 0.00000434 RMS(Int)= 0.02149751 Iteration 86 RMS(Cart)= 0.00000433 RMS(Int)= 0.02149373 Iteration 87 RMS(Cart)= 0.00000432 RMS(Int)= 0.02148996 Iteration 88 RMS(Cart)= 0.00000432 RMS(Int)= 0.02148620 Iteration 89 RMS(Cart)= 0.00000431 RMS(Int)= 0.02148244 Iteration 90 RMS(Cart)= 0.00000430 RMS(Int)= 0.02147870 Iteration 91 RMS(Cart)= 0.00000429 RMS(Int)= 0.02147496 Iteration 92 RMS(Cart)= 0.00000428 RMS(Int)= 0.02147123 Iteration 93 RMS(Cart)= 0.00000427 RMS(Int)= 0.02146751 Iteration 94 RMS(Cart)= 0.00000426 RMS(Int)= 0.02146379 Iteration 95 RMS(Cart)= 0.00000425 RMS(Int)= 0.02146009 Iteration 96 RMS(Cart)= 0.00000424 RMS(Int)= 0.02145639 Iteration 97 RMS(Cart)= 0.00000423 RMS(Int)= 0.02145270 Iteration 98 RMS(Cart)= 0.00000423 RMS(Int)= 0.02144901 Iteration 99 RMS(Cart)= 0.00000422 RMS(Int)= 0.02144534 Iteration100 RMS(Cart)= 0.00000421 RMS(Int)= 0.02144167 New curvilinear step not converged. ITry= 5 IFail=1 DXMaxC= 6.98D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00398002 RMS(Int)= 0.03001686 Iteration 2 RMS(Cart)= 0.00020795 RMS(Int)= 0.02984227 Iteration 3 RMS(Cart)= 0.00020477 RMS(Int)= 0.02967032 Iteration 4 RMS(Cart)= 0.00020167 RMS(Int)= 0.02950096 Iteration 5 RMS(Cart)= 0.00019865 RMS(Int)= 0.02933412 Iteration 6 RMS(Cart)= 0.00019570 RMS(Int)= 0.02916974 Iteration 7 RMS(Cart)= 0.00019282 RMS(Int)= 0.02900776 Iteration 8 RMS(Cart)= 0.00019001 RMS(Int)= 0.02884813 Iteration 9 RMS(Cart)= 0.00018727 RMS(Int)= 0.02869078 Iteration 10 RMS(Cart)= 0.00018460 RMS(Int)= 0.02853566 Iteration 11 RMS(Cart)= 0.00018198 RMS(Int)= 0.02838272 Iteration 12 RMS(Cart)= 0.00017943 RMS(Int)= 0.02823192 Iteration 13 RMS(Cart)= 0.00017694 RMS(Int)= 0.02808319 Iteration 14 RMS(Cart)= 0.00017450 RMS(Int)= 0.02793650 Iteration 15 RMS(Cart)= 0.00017212 RMS(Int)= 0.02779180 Iteration 16 RMS(Cart)= 0.00016979 RMS(Int)= 0.02764904 Iteration 17 RMS(Cart)= 0.00016752 RMS(Int)= 0.02750819 Iteration 18 RMS(Cart)= 0.00016529 RMS(Int)= 0.02736919 Iteration 19 RMS(Cart)= 0.00016311 RMS(Int)= 0.02723201 Iteration 20 RMS(Cart)= 0.00016098 RMS(Int)= 0.02709662 Iteration 21 RMS(Cart)= 0.00015890 RMS(Int)= 0.02696296 Iteration 22 RMS(Cart)= 0.00015686 RMS(Int)= 0.02683101 Iteration 23 RMS(Cart)= 0.00015486 RMS(Int)= 0.02670073 Iteration 24 RMS(Cart)= 0.00015290 RMS(Int)= 0.02657209 Iteration 25 RMS(Cart)= 0.00015099 RMS(Int)= 0.02644505 Iteration 26 RMS(Cart)= 0.00014911 RMS(Int)= 0.02631957 Iteration 27 RMS(Cart)= 0.00014727 RMS(Int)= 0.02619564 Iteration 28 RMS(Cart)= 0.00014547 RMS(Int)= 0.02607321 Iteration 29 RMS(Cart)= 0.00014371 RMS(Int)= 0.02595225 Iteration 30 RMS(Cart)= 0.00014198 RMS(Int)= 0.02583274 Iteration 31 RMS(Cart)= 0.00014028 RMS(Int)= 0.02571466 Iteration 32 RMS(Cart)= 0.00013862 RMS(Int)= 0.02559796 Iteration 33 RMS(Cart)= 0.00013699 RMS(Int)= 0.02548262 Iteration 34 RMS(Cart)= 0.00013539 RMS(Int)= 0.02536863 Iteration 35 RMS(Cart)= 0.00013383 RMS(Int)= 0.02525594 Iteration 36 RMS(Cart)= 0.00013229 RMS(Int)= 0.02514454 Iteration 37 RMS(Cart)= 0.00013078 RMS(Int)= 0.02503441 Iteration 38 RMS(Cart)= 0.00012930 RMS(Int)= 0.02492552 Iteration 39 RMS(Cart)= 0.00012785 RMS(Int)= 0.02481784 Iteration 40 RMS(Cart)= 0.00012642 RMS(Int)= 0.02471136 Iteration 41 RMS(Cart)= 0.00012502 RMS(Int)= 0.02460605 Iteration 42 RMS(Cart)= 0.00012364 RMS(Int)= 0.02450189 Iteration 43 RMS(Cart)= 0.00012229 RMS(Int)= 0.02439887 Iteration 44 RMS(Cart)= 0.00012097 RMS(Int)= 0.02429695 Iteration 45 RMS(Cart)= 0.00011966 RMS(Int)= 0.02419613 Iteration 46 RMS(Cart)= 0.00011838 RMS(Int)= 0.02409638 Iteration 47 RMS(Cart)= 0.00011713 RMS(Int)= 0.02399768 Iteration 48 RMS(Cart)= 0.00011589 RMS(Int)= 0.02390002 Iteration 49 RMS(Cart)= 0.00011468 RMS(Int)= 0.02380337 Iteration 50 RMS(Cart)= 0.00011349 RMS(Int)= 0.02370773 Iteration 51 RMS(Cart)= 0.00011231 RMS(Int)= 0.02361307 Iteration 52 RMS(Cart)= 0.00011116 RMS(Int)= 0.02351937 Iteration 53 RMS(Cart)= 0.00011003 RMS(Int)= 0.02342663 Iteration 54 RMS(Cart)= 0.00010891 RMS(Int)= 0.02333482 Iteration 55 RMS(Cart)= 0.00010782 RMS(Int)= 0.02324393 Iteration 56 RMS(Cart)= 0.00010674 RMS(Int)= 0.02315394 Iteration 57 RMS(Cart)= 0.00010568 RMS(Int)= 0.02306485 Iteration 58 RMS(Cart)= 0.00010463 RMS(Int)= 0.02297662 Iteration 59 RMS(Cart)= 0.00010361 RMS(Int)= 0.02288926 Iteration 60 RMS(Cart)= 0.00010260 RMS(Int)= 0.02280275 Iteration 61 RMS(Cart)= 0.00010160 RMS(Int)= 0.02271707 Iteration 62 RMS(Cart)= 0.00010063 RMS(Int)= 0.02263221 Iteration 63 RMS(Cart)= 0.00009966 RMS(Int)= 0.02254816 Iteration 64 RMS(Cart)= 0.00009872 RMS(Int)= 0.02246491 Iteration 65 RMS(Cart)= 0.00009778 RMS(Int)= 0.02238243 Iteration 66 RMS(Cart)= 0.00009686 RMS(Int)= 0.02230073 Iteration 67 RMS(Cart)= 0.00009596 RMS(Int)= 0.02221979 Iteration 68 RMS(Cart)= 0.00009507 RMS(Int)= 0.02213959 Iteration 69 RMS(Cart)= 0.00009419 RMS(Int)= 0.02206013 Iteration 70 RMS(Cart)= 0.00009333 RMS(Int)= 0.02198140 Iteration 71 RMS(Cart)= 0.00009248 RMS(Int)= 0.02190338 Iteration 72 RMS(Cart)= 0.00009164 RMS(Int)= 0.02182606 Iteration 73 RMS(Cart)= 0.00009081 RMS(Int)= 0.02174944 Iteration 74 RMS(Cart)= 0.00009000 RMS(Int)= 0.02167350 Iteration 75 RMS(Cart)= 0.00008920 RMS(Int)= 0.02159823 Iteration 76 RMS(Cart)= 0.00008841 RMS(Int)= 0.02152363 Iteration 77 RMS(Cart)= 0.00008763 RMS(Int)= 0.02144968 Iteration 78 RMS(Cart)= 0.00008686 RMS(Int)= 0.02137638 Iteration 79 RMS(Cart)= 0.00008611 RMS(Int)= 0.02130371 Iteration 80 RMS(Cart)= 0.00008536 RMS(Int)= 0.02123166 Iteration 81 RMS(Cart)= 0.00008463 RMS(Int)= 0.02116024 Iteration 82 RMS(Cart)= 0.00008390 RMS(Int)= 0.02108942 Iteration 83 RMS(Cart)= 0.00008319 RMS(Int)= 0.02101921 Iteration 84 RMS(Cart)= 0.00008248 RMS(Int)= 0.02094958 Iteration 85 RMS(Cart)= 0.00008179 RMS(Int)= 0.02088054 Iteration 86 RMS(Cart)= 0.00008110 RMS(Int)= 0.02081208 Iteration 87 RMS(Cart)= 0.00008043 RMS(Int)= 0.02074418 Iteration 88 RMS(Cart)= 0.00007976 RMS(Int)= 0.02067684 Iteration 89 RMS(Cart)= 0.00007910 RMS(Int)= 0.02061006 Iteration 90 RMS(Cart)= 0.00007845 RMS(Int)= 0.02054382 Iteration 91 RMS(Cart)= 0.00007781 RMS(Int)= 0.02047812 Iteration 92 RMS(Cart)= 0.00007718 RMS(Int)= 0.02041296 Iteration 93 RMS(Cart)= 0.00007656 RMS(Int)= 0.02034831 Iteration 94 RMS(Cart)= 0.00007594 RMS(Int)= 0.02028418 Iteration 95 RMS(Cart)= 0.00007534 RMS(Int)= 0.02022057 Iteration 96 RMS(Cart)= 0.00007474 RMS(Int)= 0.02015745 Iteration 97 RMS(Cart)= 0.00007415 RMS(Int)= 0.02009484 Iteration 98 RMS(Cart)= 0.00007356 RMS(Int)= 0.02003271 Iteration 99 RMS(Cart)= 0.00007299 RMS(Int)= 0.01997107 Iteration100 RMS(Cart)= 0.00007242 RMS(Int)= 0.01990991 New curvilinear step not converged. ITry= 6 IFail=1 DXMaxC= 7.46D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00385525 RMS(Int)= 0.02792292 Iteration 2 RMS(Cart)= 0.00016812 RMS(Int)= 0.02778739 Iteration 3 RMS(Cart)= 0.00016596 RMS(Int)= 0.02765358 Iteration 4 RMS(Cart)= 0.00016384 RMS(Int)= 0.02752147 Iteration 5 RMS(Cart)= 0.00016177 RMS(Int)= 0.02739102 Iteration 6 RMS(Cart)= 0.00015974 RMS(Int)= 0.02726220 Iteration 7 RMS(Cart)= 0.00015775 RMS(Int)= 0.02713497 Iteration 8 RMS(Cart)= 0.00015580 RMS(Int)= 0.02700929 Iteration 9 RMS(Cart)= 0.00015389 RMS(Int)= 0.02688515 Iteration 10 RMS(Cart)= 0.00015202 RMS(Int)= 0.02676251 Iteration 11 RMS(Cart)= 0.00015019 RMS(Int)= 0.02664134 Iteration 12 RMS(Cart)= 0.00014839 RMS(Int)= 0.02652160 Iteration 13 RMS(Cart)= 0.00014663 RMS(Int)= 0.02640327 Iteration 14 RMS(Cart)= 0.00014491 RMS(Int)= 0.02628633 Iteration 15 RMS(Cart)= 0.00014322 RMS(Int)= 0.02617075 Iteration 16 RMS(Cart)= 0.00014156 RMS(Int)= 0.02605650 Iteration 17 RMS(Cart)= 0.00013993 RMS(Int)= 0.02594355 Iteration 18 RMS(Cart)= 0.00013833 RMS(Int)= 0.02583188 Iteration 19 RMS(Cart)= 0.00013676 RMS(Int)= 0.02572148 Iteration 20 RMS(Cart)= 0.00013522 RMS(Int)= 0.02561230 Iteration 21 RMS(Cart)= 0.00013371 RMS(Int)= 0.02550434 Iteration 22 RMS(Cart)= 0.00013223 RMS(Int)= 0.02539757 Iteration 23 RMS(Cart)= 0.00013078 RMS(Int)= 0.02529196 Iteration 24 RMS(Cart)= 0.00012935 RMS(Int)= 0.02518750 Iteration 25 RMS(Cart)= 0.00012795 RMS(Int)= 0.02508416 Iteration 26 RMS(Cart)= 0.00012657 RMS(Int)= 0.02498194 Iteration 27 RMS(Cart)= 0.00012522 RMS(Int)= 0.02488080 Iteration 28 RMS(Cart)= 0.00012389 RMS(Int)= 0.02478072 Iteration 29 RMS(Cart)= 0.00012258 RMS(Int)= 0.02468170 Iteration 30 RMS(Cart)= 0.00012130 RMS(Int)= 0.02458370 Iteration 31 RMS(Cart)= 0.00012003 RMS(Int)= 0.02448672 Iteration 32 RMS(Cart)= 0.00011879 RMS(Int)= 0.02439074 Iteration 33 RMS(Cart)= 0.00011757 RMS(Int)= 0.02429573 Iteration 34 RMS(Cart)= 0.00011638 RMS(Int)= 0.02420169 Iteration 35 RMS(Cart)= 0.00011520 RMS(Int)= 0.02410859 Iteration 36 RMS(Cart)= 0.00011404 RMS(Int)= 0.02401643 Iteration 37 RMS(Cart)= 0.00011290 RMS(Int)= 0.02392518 Iteration 38 RMS(Cart)= 0.00011178 RMS(Int)= 0.02383483 Iteration 39 RMS(Cart)= 0.00011068 RMS(Int)= 0.02374536 Iteration 40 RMS(Cart)= 0.00010959 RMS(Int)= 0.02365677 Iteration 41 RMS(Cart)= 0.00010852 RMS(Int)= 0.02356904 Iteration 42 RMS(Cart)= 0.00010747 RMS(Int)= 0.02348215 Iteration 43 RMS(Cart)= 0.00010644 RMS(Int)= 0.02339609 Iteration 44 RMS(Cart)= 0.00010542 RMS(Int)= 0.02331085 Iteration 45 RMS(Cart)= 0.00010442 RMS(Int)= 0.02322641 Iteration 46 RMS(Cart)= 0.00010344 RMS(Int)= 0.02314277 Iteration 47 RMS(Cart)= 0.00010247 RMS(Int)= 0.02305991 Iteration 48 RMS(Cart)= 0.00010151 RMS(Int)= 0.02297781 Iteration 49 RMS(Cart)= 0.00010057 RMS(Int)= 0.02289647 Iteration 50 RMS(Cart)= 0.00009965 RMS(Int)= 0.02281588 Iteration 51 RMS(Cart)= 0.00009873 RMS(Int)= 0.02273602 Iteration 52 RMS(Cart)= 0.00009783 RMS(Int)= 0.02265688 Iteration 53 RMS(Cart)= 0.00009695 RMS(Int)= 0.02257846 Iteration 54 RMS(Cart)= 0.00009608 RMS(Int)= 0.02250073 Iteration 55 RMS(Cart)= 0.00009522 RMS(Int)= 0.02242370 Iteration 56 RMS(Cart)= 0.00009437 RMS(Int)= 0.02234735 Iteration 57 RMS(Cart)= 0.00009354 RMS(Int)= 0.02227167 Iteration 58 RMS(Cart)= 0.00009272 RMS(Int)= 0.02219665 Iteration 59 RMS(Cart)= 0.00009191 RMS(Int)= 0.02212229 Iteration 60 RMS(Cart)= 0.00009111 RMS(Int)= 0.02204857 Iteration 61 RMS(Cart)= 0.00009032 RMS(Int)= 0.02197548 Iteration 62 RMS(Cart)= 0.00008954 RMS(Int)= 0.02190301 Iteration 63 RMS(Cart)= 0.00008878 RMS(Int)= 0.02183116 Iteration 64 RMS(Cart)= 0.00008803 RMS(Int)= 0.02175992 Iteration 65 RMS(Cart)= 0.00008728 RMS(Int)= 0.02168928 Iteration 66 RMS(Cart)= 0.00008655 RMS(Int)= 0.02161922 Iteration 67 RMS(Cart)= 0.00008583 RMS(Int)= 0.02154976 Iteration 68 RMS(Cart)= 0.00008511 RMS(Int)= 0.02148086 Iteration 69 RMS(Cart)= 0.00008441 RMS(Int)= 0.02141253 Iteration 70 RMS(Cart)= 0.00008371 RMS(Int)= 0.02134476 Iteration 71 RMS(Cart)= 0.00008303 RMS(Int)= 0.02127754 Iteration 72 RMS(Cart)= 0.00008235 RMS(Int)= 0.02121087 Iteration 73 RMS(Cart)= 0.00008169 RMS(Int)= 0.02114473 Iteration 74 RMS(Cart)= 0.00008103 RMS(Int)= 0.02107913 Iteration 75 RMS(Cart)= 0.00008038 RMS(Int)= 0.02101404 Iteration 76 RMS(Cart)= 0.00007974 RMS(Int)= 0.02094948 Iteration 77 RMS(Cart)= 0.00007911 RMS(Int)= 0.02088542 Iteration 78 RMS(Cart)= 0.00007848 RMS(Int)= 0.02082186 Iteration 79 RMS(Cart)= 0.00007787 RMS(Int)= 0.02075880 Iteration 80 RMS(Cart)= 0.00007726 RMS(Int)= 0.02069623 Iteration 81 RMS(Cart)= 0.00007666 RMS(Int)= 0.02063415 Iteration 82 RMS(Cart)= 0.00007607 RMS(Int)= 0.02057254 Iteration 83 RMS(Cart)= 0.00007548 RMS(Int)= 0.02051140 Iteration 84 RMS(Cart)= 0.00007491 RMS(Int)= 0.02045073 Iteration 85 RMS(Cart)= 0.00007434 RMS(Int)= 0.02039052 Iteration 86 RMS(Cart)= 0.00007377 RMS(Int)= 0.02033076 Iteration 87 RMS(Cart)= 0.00007322 RMS(Int)= 0.02027146 Iteration 88 RMS(Cart)= 0.00007267 RMS(Int)= 0.02021259 Iteration 89 RMS(Cart)= 0.00007212 RMS(Int)= 0.02015416 Iteration 90 RMS(Cart)= 0.00007159 RMS(Int)= 0.02009617 Iteration 91 RMS(Cart)= 0.00007106 RMS(Int)= 0.02003860 Iteration 92 RMS(Cart)= 0.00007054 RMS(Int)= 0.01998145 Iteration 93 RMS(Cart)= 0.00007002 RMS(Int)= 0.01992472 Iteration 94 RMS(Cart)= 0.00006951 RMS(Int)= 0.01986840 Iteration 95 RMS(Cart)= 0.00006900 RMS(Int)= 0.01981249 Iteration 96 RMS(Cart)= 0.00006851 RMS(Int)= 0.01975698 Iteration 97 RMS(Cart)= 0.00006801 RMS(Int)= 0.01970187 Iteration 98 RMS(Cart)= 0.00006753 RMS(Int)= 0.01964715 Iteration 99 RMS(Cart)= 0.00006705 RMS(Int)= 0.01959281 Iteration100 RMS(Cart)= 0.00006657 RMS(Int)= 0.01953886 New curvilinear step not converged. ITry= 7 IFail=1 DXMaxC= 7.33D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00377734 RMS(Int)= 0.02605480 Iteration 2 RMS(Cart)= 0.00013409 RMS(Int)= 0.02595188 Iteration 3 RMS(Cart)= 0.00013266 RMS(Int)= 0.02585005 Iteration 4 RMS(Cart)= 0.00013125 RMS(Int)= 0.02574929 Iteration 5 RMS(Cart)= 0.00012987 RMS(Int)= 0.02564958 Iteration 6 RMS(Cart)= 0.00012852 RMS(Int)= 0.02555091 Iteration 7 RMS(Cart)= 0.00012719 RMS(Int)= 0.02545325 Iteration 8 RMS(Cart)= 0.00012588 RMS(Int)= 0.02535659 Iteration 9 RMS(Cart)= 0.00012459 RMS(Int)= 0.02526092 Iteration 10 RMS(Cart)= 0.00012333 RMS(Int)= 0.02516621 Iteration 11 RMS(Cart)= 0.00012208 RMS(Int)= 0.02507245 Iteration 12 RMS(Cart)= 0.00012086 RMS(Int)= 0.02497962 Iteration 13 RMS(Cart)= 0.00011966 RMS(Int)= 0.02488771 Iteration 14 RMS(Cart)= 0.00011847 RMS(Int)= 0.02479670 Iteration 15 RMS(Cart)= 0.00011731 RMS(Int)= 0.02470659 Iteration 16 RMS(Cart)= 0.00011617 RMS(Int)= 0.02461734 Iteration 17 RMS(Cart)= 0.00011504 RMS(Int)= 0.02452896 Iteration 18 RMS(Cart)= 0.00011393 RMS(Int)= 0.02444143 Iteration 19 RMS(Cart)= 0.00011284 RMS(Int)= 0.02435472 Iteration 20 RMS(Cart)= 0.00011177 RMS(Int)= 0.02426884 Iteration 21 RMS(Cart)= 0.00011071 RMS(Int)= 0.02418376 Iteration 22 RMS(Cart)= 0.00010967 RMS(Int)= 0.02409948 Iteration 23 RMS(Cart)= 0.00010865 RMS(Int)= 0.02401598 Iteration 24 RMS(Cart)= 0.00010764 RMS(Int)= 0.02393325 Iteration 25 RMS(Cart)= 0.00010665 RMS(Int)= 0.02385128 Iteration 26 RMS(Cart)= 0.00010567 RMS(Int)= 0.02377006 Iteration 27 RMS(Cart)= 0.00010471 RMS(Int)= 0.02368957 Iteration 28 RMS(Cart)= 0.00010376 RMS(Int)= 0.02360980 Iteration 29 RMS(Cart)= 0.00010283 RMS(Int)= 0.02353075 Iteration 30 RMS(Cart)= 0.00010191 RMS(Int)= 0.02345241 Iteration 31 RMS(Cart)= 0.00010100 RMS(Int)= 0.02337475 Iteration 32 RMS(Cart)= 0.00010011 RMS(Int)= 0.02329778 Iteration 33 RMS(Cart)= 0.00009923 RMS(Int)= 0.02322149 Iteration 34 RMS(Cart)= 0.00009836 RMS(Int)= 0.02314585 Iteration 35 RMS(Cart)= 0.00009750 RMS(Int)= 0.02307087 Iteration 36 RMS(Cart)= 0.00009666 RMS(Int)= 0.02299653 Iteration 37 RMS(Cart)= 0.00009583 RMS(Int)= 0.02292283 Iteration 38 RMS(Cart)= 0.00009501 RMS(Int)= 0.02284976 Iteration 39 RMS(Cart)= 0.00009421 RMS(Int)= 0.02277730 Iteration 40 RMS(Cart)= 0.00009341 RMS(Int)= 0.02270545 Iteration 41 RMS(Cart)= 0.00009263 RMS(Int)= 0.02263420 Iteration 42 RMS(Cart)= 0.00009185 RMS(Int)= 0.02256354 Iteration 43 RMS(Cart)= 0.00009109 RMS(Int)= 0.02249347 Iteration 44 RMS(Cart)= 0.00009034 RMS(Int)= 0.02242397 Iteration 45 RMS(Cart)= 0.00008959 RMS(Int)= 0.02235504 Iteration 46 RMS(Cart)= 0.00008886 RMS(Int)= 0.02228667 Iteration 47 RMS(Cart)= 0.00008814 RMS(Int)= 0.02221886 Iteration 48 RMS(Cart)= 0.00008743 RMS(Int)= 0.02215159 Iteration 49 RMS(Cart)= 0.00008672 RMS(Int)= 0.02208485 Iteration 50 RMS(Cart)= 0.00008603 RMS(Int)= 0.02201865 Iteration 51 RMS(Cart)= 0.00008535 RMS(Int)= 0.02195298 Iteration 52 RMS(Cart)= 0.00008467 RMS(Int)= 0.02188782 Iteration 53 RMS(Cart)= 0.00008400 RMS(Int)= 0.02182317 Iteration 54 RMS(Cart)= 0.00008335 RMS(Int)= 0.02175902 Iteration 55 RMS(Cart)= 0.00008270 RMS(Int)= 0.02169537 Iteration 56 RMS(Cart)= 0.00008205 RMS(Int)= 0.02163222 Iteration 57 RMS(Cart)= 0.00008142 RMS(Int)= 0.02156955 Iteration 58 RMS(Cart)= 0.00008080 RMS(Int)= 0.02150735 Iteration 59 RMS(Cart)= 0.00008018 RMS(Int)= 0.02144563 Iteration 60 RMS(Cart)= 0.00007957 RMS(Int)= 0.02138438 Iteration 61 RMS(Cart)= 0.00007897 RMS(Int)= 0.02132359 Iteration 62 RMS(Cart)= 0.00007837 RMS(Int)= 0.02126325 Iteration 63 RMS(Cart)= 0.00007779 RMS(Int)= 0.02120336 Iteration 64 RMS(Cart)= 0.00007721 RMS(Int)= 0.02114392 Iteration 65 RMS(Cart)= 0.00007664 RMS(Int)= 0.02108491 Iteration 66 RMS(Cart)= 0.00007607 RMS(Int)= 0.02102634 Iteration 67 RMS(Cart)= 0.00007551 RMS(Int)= 0.02096820 Iteration 68 RMS(Cart)= 0.00007496 RMS(Int)= 0.02091047 Iteration 69 RMS(Cart)= 0.00007441 RMS(Int)= 0.02085317 Iteration 70 RMS(Cart)= 0.00007388 RMS(Int)= 0.02079628 Iteration 71 RMS(Cart)= 0.00007334 RMS(Int)= 0.02073980 Iteration 72 RMS(Cart)= 0.00007282 RMS(Int)= 0.02068372 Iteration 73 RMS(Cart)= 0.00007230 RMS(Int)= 0.02062804 Iteration 74 RMS(Cart)= 0.00007179 RMS(Int)= 0.02057275 Iteration 75 RMS(Cart)= 0.00007128 RMS(Int)= 0.02051785 Iteration 76 RMS(Cart)= 0.00007078 RMS(Int)= 0.02046333 Iteration 77 RMS(Cart)= 0.00007028 RMS(Int)= 0.02040920 Iteration 78 RMS(Cart)= 0.00006979 RMS(Int)= 0.02035544 Iteration 79 RMS(Cart)= 0.00006931 RMS(Int)= 0.02030205 Iteration 80 RMS(Cart)= 0.00006883 RMS(Int)= 0.02024903 Iteration 81 RMS(Cart)= 0.00006835 RMS(Int)= 0.02019638 Iteration 82 RMS(Cart)= 0.00006789 RMS(Int)= 0.02014408 Iteration 83 RMS(Cart)= 0.00006742 RMS(Int)= 0.02009214 Iteration 84 RMS(Cart)= 0.00006697 RMS(Int)= 0.02004054 Iteration 85 RMS(Cart)= 0.00006651 RMS(Int)= 0.01998930 Iteration 86 RMS(Cart)= 0.00006607 RMS(Int)= 0.01993840 Iteration 87 RMS(Cart)= 0.00006562 RMS(Int)= 0.01988783 Iteration 88 RMS(Cart)= 0.00006519 RMS(Int)= 0.01983761 Iteration 89 RMS(Cart)= 0.00006475 RMS(Int)= 0.01978771 Iteration 90 RMS(Cart)= 0.00006433 RMS(Int)= 0.01973815 Iteration 91 RMS(Cart)= 0.00006390 RMS(Int)= 0.01968890 Iteration 92 RMS(Cart)= 0.00006348 RMS(Int)= 0.01963998 Iteration 93 RMS(Cart)= 0.00006307 RMS(Int)= 0.01959138 Iteration 94 RMS(Cart)= 0.00006266 RMS(Int)= 0.01954309 Iteration 95 RMS(Cart)= 0.00006225 RMS(Int)= 0.01949511 Iteration 96 RMS(Cart)= 0.00006185 RMS(Int)= 0.01944744 Iteration 97 RMS(Cart)= 0.00006146 RMS(Int)= 0.01940008 Iteration 98 RMS(Cart)= 0.00006106 RMS(Int)= 0.01935302 Iteration 99 RMS(Cart)= 0.00006067 RMS(Int)= 0.01930625 Iteration100 RMS(Cart)= 0.00006029 RMS(Int)= 0.01925978 New curvilinear step not converged. ITry= 8 IFail=1 DXMaxC= 7.06D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00374922 RMS(Int)= 0.02446443 Iteration 2 RMS(Cart)= 0.00010484 RMS(Int)= 0.02438833 Iteration 3 RMS(Cart)= 0.00010393 RMS(Int)= 0.02431289 Iteration 4 RMS(Cart)= 0.00010303 RMS(Int)= 0.02423809 Iteration 5 RMS(Cart)= 0.00010215 RMS(Int)= 0.02416394 Iteration 6 RMS(Cart)= 0.00010128 RMS(Int)= 0.02409041 Iteration 7 RMS(Cart)= 0.00010042 RMS(Int)= 0.02401751 Iteration 8 RMS(Cart)= 0.00009957 RMS(Int)= 0.02394521 Iteration 9 RMS(Cart)= 0.00009873 RMS(Int)= 0.02387352 Iteration 10 RMS(Cart)= 0.00009791 RMS(Int)= 0.02380243 Iteration 11 RMS(Cart)= 0.00009710 RMS(Int)= 0.02373192 Iteration 12 RMS(Cart)= 0.00009630 RMS(Int)= 0.02366199 Iteration 13 RMS(Cart)= 0.00009551 RMS(Int)= 0.02359264 Iteration 14 RMS(Cart)= 0.00009473 RMS(Int)= 0.02352384 Iteration 15 RMS(Cart)= 0.00009396 RMS(Int)= 0.02345560 Iteration 16 RMS(Cart)= 0.00009320 RMS(Int)= 0.02338791 Iteration 17 RMS(Cart)= 0.00009245 RMS(Int)= 0.02332076 Iteration 18 RMS(Cart)= 0.00009172 RMS(Int)= 0.02325415 Iteration 19 RMS(Cart)= 0.00009099 RMS(Int)= 0.02318805 Iteration 20 RMS(Cart)= 0.00009027 RMS(Int)= 0.02312248 Iteration 21 RMS(Cart)= 0.00008956 RMS(Int)= 0.02305742 Iteration 22 RMS(Cart)= 0.00008886 RMS(Int)= 0.02299287 Iteration 23 RMS(Cart)= 0.00008817 RMS(Int)= 0.02292882 Iteration 24 RMS(Cart)= 0.00008749 RMS(Int)= 0.02286526 Iteration 25 RMS(Cart)= 0.00008681 RMS(Int)= 0.02280218 Iteration 26 RMS(Cart)= 0.00008615 RMS(Int)= 0.02273959 Iteration 27 RMS(Cart)= 0.00008549 RMS(Int)= 0.02267747 Iteration 28 RMS(Cart)= 0.00008485 RMS(Int)= 0.02261582 Iteration 29 RMS(Cart)= 0.00008421 RMS(Int)= 0.02255463 Iteration 30 RMS(Cart)= 0.00008358 RMS(Int)= 0.02249390 Iteration 31 RMS(Cart)= 0.00008295 RMS(Int)= 0.02243362 Iteration 32 RMS(Cart)= 0.00008234 RMS(Int)= 0.02237378 Iteration 33 RMS(Cart)= 0.00008173 RMS(Int)= 0.02231439 Iteration 34 RMS(Cart)= 0.00008113 RMS(Int)= 0.02225543 Iteration 35 RMS(Cart)= 0.00008054 RMS(Int)= 0.02219689 Iteration 36 RMS(Cart)= 0.00007995 RMS(Int)= 0.02213878 Iteration 37 RMS(Cart)= 0.00007937 RMS(Int)= 0.02208110 Iteration 38 RMS(Cart)= 0.00007880 RMS(Int)= 0.02202382 Iteration 39 RMS(Cart)= 0.00007823 RMS(Int)= 0.02196695 Iteration 40 RMS(Cart)= 0.00007768 RMS(Int)= 0.02191049 Iteration 41 RMS(Cart)= 0.00007712 RMS(Int)= 0.02185443 Iteration 42 RMS(Cart)= 0.00007658 RMS(Int)= 0.02179876 Iteration 43 RMS(Cart)= 0.00007604 RMS(Int)= 0.02174348 Iteration 44 RMS(Cart)= 0.00007551 RMS(Int)= 0.02168859 Iteration 45 RMS(Cart)= 0.00007498 RMS(Int)= 0.02163407 Iteration 46 RMS(Cart)= 0.00007446 RMS(Int)= 0.02157994 Iteration 47 RMS(Cart)= 0.00007395 RMS(Int)= 0.02152617 Iteration 48 RMS(Cart)= 0.00007344 RMS(Int)= 0.02147278 Iteration 49 RMS(Cart)= 0.00007294 RMS(Int)= 0.02141974 Iteration 50 RMS(Cart)= 0.00007244 RMS(Int)= 0.02136707 Iteration 51 RMS(Cart)= 0.00007195 RMS(Int)= 0.02131475 Iteration 52 RMS(Cart)= 0.00007146 RMS(Int)= 0.02126279 Iteration 53 RMS(Cart)= 0.00007098 RMS(Int)= 0.02121117 Iteration 54 RMS(Cart)= 0.00007051 RMS(Int)= 0.02115989 Iteration 55 RMS(Cart)= 0.00007004 RMS(Int)= 0.02110896 Iteration 56 RMS(Cart)= 0.00006957 RMS(Int)= 0.02105836 Iteration 57 RMS(Cart)= 0.00006912 RMS(Int)= 0.02100810 Iteration 58 RMS(Cart)= 0.00006866 RMS(Int)= 0.02095816 Iteration 59 RMS(Cart)= 0.00006821 RMS(Int)= 0.02090855 Iteration 60 RMS(Cart)= 0.00006777 RMS(Int)= 0.02085926 Iteration 61 RMS(Cart)= 0.00006733 RMS(Int)= 0.02081028 Iteration 62 RMS(Cart)= 0.00006689 RMS(Int)= 0.02076163 Iteration 63 RMS(Cart)= 0.00006646 RMS(Int)= 0.02071328 Iteration 64 RMS(Cart)= 0.00006604 RMS(Int)= 0.02066524 Iteration 65 RMS(Cart)= 0.00006562 RMS(Int)= 0.02061751 Iteration 66 RMS(Cart)= 0.00006520 RMS(Int)= 0.02057008 Iteration 67 RMS(Cart)= 0.00006479 RMS(Int)= 0.02052295 Iteration 68 RMS(Cart)= 0.00006438 RMS(Int)= 0.02047611 Iteration 69 RMS(Cart)= 0.00006398 RMS(Int)= 0.02042957 Iteration 70 RMS(Cart)= 0.00006358 RMS(Int)= 0.02038331 Iteration 71 RMS(Cart)= 0.00006318 RMS(Int)= 0.02033734 Iteration 72 RMS(Cart)= 0.00006279 RMS(Int)= 0.02029166 Iteration 73 RMS(Cart)= 0.00006241 RMS(Int)= 0.02024625 Iteration 74 RMS(Cart)= 0.00006202 RMS(Int)= 0.02020113 Iteration 75 RMS(Cart)= 0.00006164 RMS(Int)= 0.02015627 Iteration 76 RMS(Cart)= 0.00006127 RMS(Int)= 0.02011169 Iteration 77 RMS(Cart)= 0.00006090 RMS(Int)= 0.02006738 Iteration 78 RMS(Cart)= 0.00006053 RMS(Int)= 0.02002333 Iteration 79 RMS(Cart)= 0.00006016 RMS(Int)= 0.01997955 Iteration 80 RMS(Cart)= 0.00005980 RMS(Int)= 0.01993603 Iteration 81 RMS(Cart)= 0.00005945 RMS(Int)= 0.01989277 Iteration 82 RMS(Cart)= 0.00005909 RMS(Int)= 0.01984977 Iteration 83 RMS(Cart)= 0.00005874 RMS(Int)= 0.01980701 Iteration 84 RMS(Cart)= 0.00005840 RMS(Int)= 0.01976451 Iteration 85 RMS(Cart)= 0.00005806 RMS(Int)= 0.01972226 Iteration 86 RMS(Cart)= 0.00005772 RMS(Int)= 0.01968026 Iteration 87 RMS(Cart)= 0.00005738 RMS(Int)= 0.01963849 Iteration 88 RMS(Cart)= 0.00005705 RMS(Int)= 0.01959697 Iteration 89 RMS(Cart)= 0.00005672 RMS(Int)= 0.01955569 Iteration 90 RMS(Cart)= 0.00005639 RMS(Int)= 0.01951465 Iteration 91 RMS(Cart)= 0.00005607 RMS(Int)= 0.01947384 Iteration 92 RMS(Cart)= 0.00005575 RMS(Int)= 0.01943326 Iteration 93 RMS(Cart)= 0.00005543 RMS(Int)= 0.01939291 Iteration 94 RMS(Cart)= 0.00005511 RMS(Int)= 0.01935279 Iteration 95 RMS(Cart)= 0.00005480 RMS(Int)= 0.01931290 Iteration 96 RMS(Cart)= 0.00005449 RMS(Int)= 0.01927323 Iteration 97 RMS(Cart)= 0.00005419 RMS(Int)= 0.01923378 Iteration 98 RMS(Cart)= 0.00005389 RMS(Int)= 0.01919455 Iteration 99 RMS(Cart)= 0.00005359 RMS(Int)= 0.01915554 Iteration100 RMS(Cart)= 0.00005329 RMS(Int)= 0.01911675 New curvilinear step not converged. ITry= 9 IFail=1 DXMaxC= 6.65D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00377199 RMS(Int)= 0.02320916 Iteration 2 RMS(Cart)= 0.00008795 RMS(Int)= 0.02314899 Iteration 3 RMS(Cart)= 0.00008714 RMS(Int)= 0.02308937 Iteration 4 RMS(Cart)= 0.00008634 RMS(Int)= 0.02303030 Iteration 5 RMS(Cart)= 0.00008556 RMS(Int)= 0.02297176 Iteration 6 RMS(Cart)= 0.00008480 RMS(Int)= 0.02291374 Iteration 7 RMS(Cart)= 0.00008405 RMS(Int)= 0.02285623 Iteration 8 RMS(Cart)= 0.00008331 RMS(Int)= 0.02279922 Iteration 9 RMS(Cart)= 0.00008259 RMS(Int)= 0.02274271 Iteration 10 RMS(Cart)= 0.00008188 RMS(Int)= 0.02268668 Iteration 11 RMS(Cart)= 0.00008118 RMS(Int)= 0.02263113 Iteration 12 RMS(Cart)= 0.00008049 RMS(Int)= 0.02257605 Iteration 13 RMS(Cart)= 0.00007982 RMS(Int)= 0.02252142 Iteration 14 RMS(Cart)= 0.00007915 RMS(Int)= 0.02246725 Iteration 15 RMS(Cart)= 0.00007850 RMS(Int)= 0.02241352 Iteration 16 RMS(Cart)= 0.00007786 RMS(Int)= 0.02236023 Iteration 17 RMS(Cart)= 0.00007723 RMS(Int)= 0.02230738 Iteration 18 RMS(Cart)= 0.00007661 RMS(Int)= 0.02225494 Iteration 19 RMS(Cart)= 0.00007600 RMS(Int)= 0.02220292 Iteration 20 RMS(Cart)= 0.00007540 RMS(Int)= 0.02215131 Iteration 21 RMS(Cart)= 0.00007481 RMS(Int)= 0.02210011 Iteration 22 RMS(Cart)= 0.00007422 RMS(Int)= 0.02204930 Iteration 23 RMS(Cart)= 0.00007365 RMS(Int)= 0.02199888 Iteration 24 RMS(Cart)= 0.00007309 RMS(Int)= 0.02194885 Iteration 25 RMS(Cart)= 0.00007253 RMS(Int)= 0.02189920 Iteration 26 RMS(Cart)= 0.00007198 RMS(Int)= 0.02184993 Iteration 27 RMS(Cart)= 0.00007144 RMS(Int)= 0.02180102 Iteration 28 RMS(Cart)= 0.00007091 RMS(Int)= 0.02175247 Iteration 29 RMS(Cart)= 0.00007039 RMS(Int)= 0.02170429 Iteration 30 RMS(Cart)= 0.00006987 RMS(Int)= 0.02165645 Iteration 31 RMS(Cart)= 0.00006936 RMS(Int)= 0.02160896 Iteration 32 RMS(Cart)= 0.00006886 RMS(Int)= 0.02156182 Iteration 33 RMS(Cart)= 0.00006836 RMS(Int)= 0.02151502 Iteration 34 RMS(Cart)= 0.00006787 RMS(Int)= 0.02146854 Iteration 35 RMS(Cart)= 0.00006739 RMS(Int)= 0.02142240 Iteration 36 RMS(Cart)= 0.00006691 RMS(Int)= 0.02137658 Iteration 37 RMS(Cart)= 0.00006644 RMS(Int)= 0.02133109 Iteration 38 RMS(Cart)= 0.00006598 RMS(Int)= 0.02128591 Iteration 39 RMS(Cart)= 0.00006553 RMS(Int)= 0.02124104 Iteration 40 RMS(Cart)= 0.00006507 RMS(Int)= 0.02119647 Iteration 41 RMS(Cart)= 0.00006463 RMS(Int)= 0.02115221 Iteration 42 RMS(Cart)= 0.00006419 RMS(Int)= 0.02110826 Iteration 43 RMS(Cart)= 0.00006376 RMS(Int)= 0.02106459 Iteration 44 RMS(Cart)= 0.00006333 RMS(Int)= 0.02102122 Iteration 45 RMS(Cart)= 0.00006291 RMS(Int)= 0.02097814 Iteration 46 RMS(Cart)= 0.00006249 RMS(Int)= 0.02093534 Iteration 47 RMS(Cart)= 0.00006208 RMS(Int)= 0.02089283 Iteration 48 RMS(Cart)= 0.00006167 RMS(Int)= 0.02085059 Iteration 49 RMS(Cart)= 0.00006127 RMS(Int)= 0.02080863 Iteration 50 RMS(Cart)= 0.00006087 RMS(Int)= 0.02076694 Iteration 51 RMS(Cart)= 0.00006048 RMS(Int)= 0.02072551 Iteration 52 RMS(Cart)= 0.00006009 RMS(Int)= 0.02068436 Iteration 53 RMS(Cart)= 0.00005971 RMS(Int)= 0.02064346 Iteration 54 RMS(Cart)= 0.00005933 RMS(Int)= 0.02060282 Iteration 55 RMS(Cart)= 0.00005896 RMS(Int)= 0.02056244 Iteration 56 RMS(Cart)= 0.00005859 RMS(Int)= 0.02052231 Iteration 57 RMS(Cart)= 0.00005822 RMS(Int)= 0.02048242 Iteration 58 RMS(Cart)= 0.00005786 RMS(Int)= 0.02044279 Iteration 59 RMS(Cart)= 0.00005750 RMS(Int)= 0.02040340 Iteration 60 RMS(Cart)= 0.00005715 RMS(Int)= 0.02036425 Iteration 61 RMS(Cart)= 0.00005680 RMS(Int)= 0.02032534 Iteration 62 RMS(Cart)= 0.00005645 RMS(Int)= 0.02028666 Iteration 63 RMS(Cart)= 0.00005611 RMS(Int)= 0.02024822 Iteration 64 RMS(Cart)= 0.00005578 RMS(Int)= 0.02021001 Iteration 65 RMS(Cart)= 0.00005544 RMS(Int)= 0.02017203 Iteration 66 RMS(Cart)= 0.00005511 RMS(Int)= 0.02013427 Iteration 67 RMS(Cart)= 0.00005478 RMS(Int)= 0.02009674 Iteration 68 RMS(Cart)= 0.00005446 RMS(Int)= 0.02005942 Iteration 69 RMS(Cart)= 0.00005414 RMS(Int)= 0.02002233 Iteration 70 RMS(Cart)= 0.00005383 RMS(Int)= 0.01998545 Iteration 71 RMS(Cart)= 0.00005351 RMS(Int)= 0.01994878 Iteration 72 RMS(Cart)= 0.00005320 RMS(Int)= 0.01991233 Iteration 73 RMS(Cart)= 0.00005290 RMS(Int)= 0.01987608 Iteration 74 RMS(Cart)= 0.00005259 RMS(Int)= 0.01984004 Iteration 75 RMS(Cart)= 0.00005229 RMS(Int)= 0.01980421 Iteration 76 RMS(Cart)= 0.00005200 RMS(Int)= 0.01976858 Iteration 77 RMS(Cart)= 0.00005170 RMS(Int)= 0.01973315 Iteration 78 RMS(Cart)= 0.00005141 RMS(Int)= 0.01969792 Iteration 79 RMS(Cart)= 0.00005113 RMS(Int)= 0.01966289 Iteration 80 RMS(Cart)= 0.00005084 RMS(Int)= 0.01962805 Iteration 81 RMS(Cart)= 0.00005056 RMS(Int)= 0.01959340 Iteration 82 RMS(Cart)= 0.00005028 RMS(Int)= 0.01955894 Iteration 83 RMS(Cart)= 0.00005000 RMS(Int)= 0.01952468 Iteration 84 RMS(Cart)= 0.00004973 RMS(Int)= 0.01949060 Iteration 85 RMS(Cart)= 0.00004946 RMS(Int)= 0.01945670 Iteration 86 RMS(Cart)= 0.00004919 RMS(Int)= 0.01942299 Iteration 87 RMS(Cart)= 0.00004892 RMS(Int)= 0.01938946 Iteration 88 RMS(Cart)= 0.00004866 RMS(Int)= 0.01935611 Iteration 89 RMS(Cart)= 0.00004840 RMS(Int)= 0.01932294 Iteration 90 RMS(Cart)= 0.00004814 RMS(Int)= 0.01928995 Iteration 91 RMS(Cart)= 0.00004789 RMS(Int)= 0.01925713 Iteration 92 RMS(Cart)= 0.00004763 RMS(Int)= 0.01922448 Iteration 93 RMS(Cart)= 0.00004738 RMS(Int)= 0.01919201 Iteration 94 RMS(Cart)= 0.00004713 RMS(Int)= 0.01915970 Iteration 95 RMS(Cart)= 0.00004689 RMS(Int)= 0.01912756 Iteration 96 RMS(Cart)= 0.00004664 RMS(Int)= 0.01909559 Iteration 97 RMS(Cart)= 0.00004640 RMS(Int)= 0.01906379 Iteration 98 RMS(Cart)= 0.00004616 RMS(Int)= 0.01903215 Iteration 99 RMS(Cart)= 0.00004592 RMS(Int)= 0.01900067 Iteration100 RMS(Cart)= 0.00004569 RMS(Int)= 0.01896935 New curvilinear step not converged. ITry=10 IFail=1 DXMaxC= 6.27D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.01029042 RMS(Int)= 0.03780016 XScale= 4.93147787 RedQX1 iteration 1 Try 2 RMS(Cart)= 0.01028804 RMS(Int)= 0.03180606 XScale= 1.79876831 RedQX1 iteration 1 Try 3 RMS(Cart)= 0.01036196 RMS(Int)= 0.51651943 XScale= 0.09226948 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00621717 RMS(Int)= 0.51909298 XScale= 0.09185144 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00124343 RMS(Int)= 0.03737294 XScale= 1.33105582 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00125412 RMS(Int)= 0.48843068 XScale= 0.09628431 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00120395 RMS(Int)= 0.47801443 XScale= 0.09836953 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00024079 RMS(Int)= 0.03983469 XScale= 1.22156409 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00024158 RMS(Int)= 0.04414392 XScale= 1.07878109 RedQX1 iteration 5 Try 3 RMS(Cart)= 0.00024293 RMS(Int)= 0.05422995 XScale= 0.86068792 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00023904 RMS(Int)= 0.05391966 XScale= 0.86591817 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00004781 RMS(Int)= 0.04525142 XScale= 1.04842031 RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00004788 RMS(Int)= 0.04654214 XScale= 1.01556194 RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00004796 RMS(Int)= 0.04807216 XScale= 0.97965073 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00004780 RMS(Int)= 0.04806659 XScale= 0.97977591 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000956 RMS(Int)= 0.04681671 XScale= 1.00888206 RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00000956 RMS(Int)= 0.04710065 XScale= 1.00208370 RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00000957 RMS(Int)= 0.04739450 XScale= 0.99516170 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000956 RMS(Int)= 0.04739431 XScale= 0.99516621 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000191 RMS(Int)= 0.04715818 XScale= 1.00071926 RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.04721610 XScale= 0.99934991 RedQX1 iteration 11 Try 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.04727443 XScale= 0.99797560 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000191 RMS(Int)= 0.04727442 XScale= 0.99797578 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.04722772 XScale= 0.99907585 RedQX1 iteration 13 Try 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.04723935 XScale= 0.99880159 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.04723935 XScale= 0.99880159 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.04723004 XScale= 0.99902103 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72279 -0.00342 -0.00357 -0.04935 -0.02398 2.69881 R2 2.61341 -0.00328 0.00134 -0.01025 -0.00387 2.60954 R3 2.89683 -0.01952 0.03882 -0.08641 -0.02078 2.87605 R4 2.61347 -0.00333 0.00133 -0.01076 -0.00414 2.60934 R5 2.90911 -0.02166 0.04226 -0.09893 -0.02460 2.88451 R6 2.66193 -0.00084 0.00199 -0.00127 0.00037 2.66230 R7 2.06667 -0.00227 -0.00274 -0.00594 -0.00378 2.06289 R8 2.62383 0.00011 -0.00067 0.00501 0.00198 2.62581 R9 2.06986 -0.00248 -0.00256 -0.00674 -0.00404 2.06581 R10 2.66102 -0.00037 0.00174 0.00044 0.00102 2.66204 R11 2.06948 -0.00238 -0.00266 -0.00635 -0.00390 2.06558 R12 2.06659 -0.00228 -0.00275 -0.00592 -0.00375 2.06284 R13 2.11708 0.00072 0.02614 -0.01228 0.00620 2.12328 R14 3.09046 0.09425 0.11924 0.05560 0.07709 3.16755 R15 2.12868 0.00000 0.02933 -0.01593 0.00649 2.13517 R16 2.11793 -0.00182 0.02637 -0.01938 0.00328 2.12121 R17 3.13010 0.07174 0.12987 0.02927 0.07065 3.20075 R18 2.15115 -0.00688 0.03550 -0.03691 -0.00029 2.15086 R19 3.00253 -0.04560 0.06176 -0.08779 -0.01031 2.99222 R20 2.88153 -0.00798 0.04927 -0.03191 0.01300 2.89452 A1 2.09989 0.00008 -0.00020 0.00860 0.00385 2.10375 A2 1.90624 0.01803 0.00948 0.02457 0.01403 1.92026 A3 2.27694 -0.01812 -0.00932 -0.03306 -0.01787 2.25907 A4 2.09571 0.00000 -0.00136 0.01216 0.00493 2.10063 A5 1.90665 0.02044 0.00958 0.02682 0.01506 1.92172 A6 2.28081 -0.02045 -0.00822 -0.03900 -0.02001 2.26080 A7 2.07730 0.00136 0.00253 -0.00702 -0.00213 2.07516 A8 2.11017 -0.00058 -0.00166 0.00441 0.00128 2.11145 A9 2.09572 -0.00078 -0.00086 0.00261 0.00085 2.09657 A10 2.10915 -0.00127 -0.00144 -0.00399 -0.00240 2.10675 A11 2.08132 0.00014 0.00069 -0.00102 -0.00012 2.08119 A12 2.09272 0.00113 0.00076 0.00501 0.00253 2.09524 A13 2.10853 -0.00138 -0.00163 -0.00372 -0.00237 2.10616 A14 2.09334 0.00110 0.00091 0.00432 0.00231 2.09565 A15 2.08131 0.00028 0.00071 -0.00060 0.00006 2.08138 A16 2.07578 0.00121 0.00210 -0.00602 -0.00188 2.07390 A17 2.11192 -0.00068 -0.00120 0.00268 0.00072 2.11264 A18 2.09549 -0.00053 -0.00090 0.00335 0.00116 2.09665 A19 1.85188 0.00482 -0.01788 0.02890 0.00457 1.85645 A20 1.97293 -0.01399 0.02374 -0.02378 0.00013 1.97306 A21 1.88707 0.00485 -0.00789 0.00064 -0.00331 1.88376 A22 1.95297 0.00693 0.01054 0.01601 0.01132 1.96429 A23 1.88003 -0.00783 -0.00975 -0.05296 -0.02746 1.85257 A24 1.91507 0.00524 -0.00024 0.02846 0.01236 1.92742 A25 1.86811 0.00208 -0.01334 0.00857 -0.00237 1.86574 A26 1.95643 -0.00780 0.01923 -0.01248 0.00287 1.95930 A27 1.85057 0.00733 -0.01809 0.04097 0.00992 1.86049 A28 1.95356 0.00656 0.01056 0.02351 0.01473 1.96829 A29 1.87221 -0.00590 -0.01207 -0.04058 -0.02326 1.84895 A30 1.95672 -0.00204 0.01136 -0.01932 -0.00331 1.95341 A31 1.68148 -0.01694 -0.06240 -0.01585 -0.03272 1.64876 A32 2.84301 0.01431 0.02177 0.06774 0.03884 2.88185 A33 1.53415 -0.01473 -0.00446 -0.08354 -0.03981 1.49434 A34 1.55144 0.01055 0.05494 -0.02369 0.01255 1.56399 A35 3.05325 0.03804 0.08003 0.12113 0.08676 3.14001 A36 1.50561 0.02606 0.02300 0.13990 0.07042 1.57602 D1 -0.00100 -0.00029 -0.00027 0.00067 0.00018 -0.00082 D2 3.13578 -0.00137 -0.00170 -0.00500 -0.00302 3.13275 D3 -3.12744 0.00080 0.00400 -0.00554 -0.00071 -3.12815 D4 0.00933 -0.00028 0.00256 -0.01122 -0.00391 0.00542 D5 0.00492 0.00051 0.00135 -0.00089 0.00023 0.00515 D6 -3.13608 0.00027 0.00150 -0.00422 -0.00118 -3.13726 D7 3.12771 -0.00043 -0.00387 0.00752 0.00168 3.12939 D8 -0.01328 -0.00068 -0.00373 0.00419 0.00027 -0.01301 D9 2.11088 0.00006 0.00575 0.02334 0.01251 2.12339 D10 -0.03585 -0.00328 -0.01008 -0.00201 -0.00500 -0.04086 D11 -2.15947 -0.00427 -0.01952 -0.02307 -0.01841 -2.17788 D12 -1.01352 0.00103 0.01055 0.01572 0.01123 -1.00229 D13 3.12293 -0.00232 -0.00528 -0.00964 -0.00628 3.11664 D14 0.99931 -0.00330 -0.01472 -0.03069 -0.01969 0.97962 D15 -0.00340 -0.00013 -0.00095 -0.00038 -0.00061 -0.00400 D16 3.14012 -0.00023 -0.00046 -0.00128 -0.00079 3.13933 D17 -3.13899 0.00107 0.00082 0.00643 0.00316 -3.13583 D18 0.00453 0.00096 0.00131 0.00553 0.00297 0.00750 D19 -2.12867 -0.00037 -0.01073 -0.00586 -0.00704 -2.13571 D20 0.01966 0.00433 0.00555 0.02152 0.01163 0.03129 D21 2.16008 0.00200 0.01948 0.01743 0.01596 2.17604 D22 1.00743 -0.00151 -0.01236 -0.01212 -0.01051 0.99691 D23 -3.12743 0.00320 0.00392 0.01526 0.00815 -3.11927 D24 -0.98701 0.00086 0.01785 0.01118 0.01249 -0.97452 D25 0.00386 0.00032 0.00109 0.00028 0.00062 0.00448 D26 -3.13979 0.00010 0.00050 0.00085 0.00059 -3.13920 D27 -3.13964 0.00042 0.00060 0.00117 0.00081 -3.13883 D28 -0.00010 0.00021 0.00001 0.00174 0.00077 0.00067 D29 0.00010 -0.00010 0.00001 -0.00054 -0.00023 -0.00013 D30 3.13869 -0.00016 -0.00078 0.00194 0.00049 3.13918 D31 -3.13942 0.00012 0.00060 -0.00110 -0.00020 -3.13962 D32 -0.00083 0.00006 -0.00019 0.00138 0.00053 -0.00030 D33 -0.00451 -0.00032 -0.00123 0.00086 -0.00018 -0.00469 D34 3.13649 -0.00008 -0.00137 0.00416 0.00121 3.13771 D35 3.14007 -0.00026 -0.00045 -0.00161 -0.00091 3.13916 D36 -0.00211 -0.00002 -0.00059 0.00169 0.00049 -0.00163 D37 0.04225 0.00458 0.01134 0.01248 0.00942 0.05168 D38 -1.82789 0.00902 0.00253 0.07590 0.03809 -1.78980 D39 -3.05100 -0.01657 -0.03340 -0.05697 -0.03843 -3.08943 D40 -2.04733 0.00322 0.01102 -0.01970 -0.00487 -2.05221 D41 2.36570 0.00766 0.00220 0.04372 0.02380 2.38950 D42 1.14260 -0.01793 -0.03373 -0.08916 -0.05273 1.08987 D43 2.15004 0.00511 0.01663 0.01752 0.01410 2.16414 D44 0.27989 0.00955 0.00781 0.08094 0.04277 0.32266 D45 -0.94322 -0.01603 -0.02811 -0.05193 -0.03375 -0.97697 D46 -0.03631 -0.00498 -0.00970 -0.01956 -0.01182 -0.04813 D47 2.82030 0.00830 0.01359 0.03905 0.02307 2.84338 D48 2.52612 0.00038 -0.00326 0.02695 0.25915 2.78527 D49 2.06304 -0.00316 -0.00669 -0.00071 -0.00228 2.06076 D50 -1.36354 0.01012 0.01660 0.05790 0.03262 -1.33092 D51 -1.65772 0.00220 -0.00024 0.04580 0.26870 -1.38902 D52 -2.11532 -0.00757 -0.00708 -0.05008 -0.02426 -2.13958 D53 0.74129 0.00571 0.01621 0.00853 0.01064 0.75193 D54 0.44711 -0.00220 -0.00063 -0.00357 0.24672 0.69383 Item Value Threshold Converged? Maximum Force 0.094248 0.000450 NO RMS Force 0.014676 0.000300 NO Maximum Displacement 0.098244 0.001800 NO RMS Displacement 0.022417 0.001200 NO Predicted change in Energy=-1.532219D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332491 -1.083335 1.032704 2 6 0 -0.904454 -1.068755 1.042941 3 6 0 -0.218973 0.129595 1.069090 4 6 0 -0.951594 1.332900 1.080481 5 6 0 -2.341000 1.317830 1.071062 6 6 0 -3.046342 0.098628 1.049761 7 6 0 -2.838918 -2.518515 1.022807 8 6 0 -0.365035 -2.496644 1.032755 9 1 0 0.872374 0.152508 1.079245 10 1 0 -0.414606 2.284925 1.098893 11 1 0 -2.899027 2.257644 1.082331 12 1 0 -4.137941 0.097120 1.046171 13 1 0 -3.484418 -2.632779 1.935348 14 1 0 0.281717 -2.607626 1.943464 15 16 0 -1.603585 -3.649921 0.963647 16 8 0 -0.547892 -4.740887 0.513639 17 8 0 -2.722066 -4.694501 0.900331 18 1 0 0.336751 -2.572727 0.139904 19 1 0 -3.526677 -2.638602 0.134436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428148 0.000000 3 C 2.437105 1.380801 0.000000 4 C 2.783407 2.402411 1.408831 0.000000 5 C 2.401486 2.785722 2.432057 1.389520 0.000000 6 C 1.380910 2.439368 2.827604 2.431531 1.408692 7 C 1.521942 2.417511 3.725418 4.289372 3.868823 8 C 2.422463 1.526415 2.630549 3.874499 4.296059 9 H 3.435206 2.156368 1.091636 2.172599 3.418160 10 H 3.876575 3.389727 2.164395 1.093181 2.155700 11 H 3.389037 3.878764 3.422200 2.155841 1.093056 12 H 2.157152 3.437254 3.919169 3.417768 2.172498 13 H 2.131309 3.146232 4.363971 4.782532 4.202583 14 H 3.160227 2.141510 2.916780 4.218239 4.800931 15 S 2.668976 2.675348 4.026539 5.026654 5.023332 16 O 4.102671 3.727177 4.913076 6.113524 6.343028 17 O 3.634530 4.058335 5.437450 6.284631 6.026814 18 H 3.184373 2.148952 2.911144 4.218820 4.813921 19 H 2.156808 3.188394 4.413321 4.826892 4.235145 6 7 8 9 10 6 C 0.000000 7 C 2.625488 0.000000 8 C 3.731640 2.474000 0.000000 9 H 3.919198 4.572881 2.924270 0.000000 10 H 3.421745 5.381088 4.782283 2.490764 0.000000 11 H 2.164281 4.776908 5.387656 4.319152 2.484626 12 H 1.091606 2.920540 4.578495 5.010731 4.318853 13 H 2.904610 1.123591 3.250194 5.241410 5.857236 14 H 4.381609 3.254830 1.122496 2.951964 5.013504 15 S 4.017534 1.676194 1.693762 4.538965 6.054284 16 O 5.472713 3.232180 2.310745 5.126635 7.051406 17 O 4.806409 2.182561 3.225478 6.037012 7.353651 18 H 4.405598 3.296563 1.138189 2.931921 5.008091 19 H 2.925913 1.129884 3.289850 5.294773 5.903921 11 12 13 14 15 11 H 0.000000 12 H 2.490799 0.000000 13 H 4.998656 2.944499 0.000000 14 H 5.876184 5.258723 3.766228 0.000000 15 S 6.049097 4.524388 2.348683 2.366598 0.000000 16 O 7.404775 6.048004 3.884399 2.698788 1.583415 17 O 6.956778 4.998560 2.429638 3.803405 1.531717 18 H 5.889899 5.288882 4.222387 1.804737 2.367235 19 H 5.026497 2.947724 1.801417 4.216327 2.325648 16 17 18 19 16 O 0.000000 17 O 2.208781 0.000000 18 H 2.371327 3.799544 0.000000 19 H 3.665591 2.336817 3.863993 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 -0.799724 -0.706909 0.000656 2 6 0 -0.808756 0.720320 0.051095 3 6 0 -2.004040 1.411509 0.038225 4 6 0 -3.209538 0.685640 -0.030270 5 6 0 -3.199894 -0.703000 -0.078761 6 6 0 -1.984106 -1.414297 -0.060599 7 6 0 0.632060 -1.220913 0.046470 8 6 0 0.620180 1.251771 0.126240 9 1 0 -2.022812 2.502239 0.078524 10 1 0 -4.159042 1.227234 -0.043070 11 1 0 -4.141479 -1.255827 -0.129481 12 1 0 -1.987035 -2.505345 -0.095398 13 1 0 0.698688 -1.892721 0.944631 14 1 0 0.689078 1.871744 1.059452 15 16 0 1.770215 0.009219 0.078164 16 8 0 2.886396 1.071123 -0.287489 17 8 0 2.811909 -1.112868 0.033993 18 1 0 0.742940 1.978210 -0.741337 19 1 0 0.792681 -1.883811 -0.854310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7730163 0.6508212 0.5329796 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5814322956 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000395 0.000109 0.000468 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) = 0.515510391207E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 1.0015 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 0.011003495 -0.018278660 0.000028422 2 6 -0.010923319 -0.021240468 0.000666075 3 6 0.005709563 -0.000846219 -0.000307043 4 6 0.002335843 0.001399271 0.000133769 5 6 -0.002274164 0.001425497 0.000115942 6 6 -0.004922775 -0.000583207 -0.000383431 7 6 -0.037762876 0.088125771 0.002349964 8 6 0.034975856 0.068251229 0.014604123 9 1 -0.001355271 0.000233444 -0.000067820 10 1 -0.000573686 -0.001531899 -0.000081527 11 1 0.000616252 -0.001426737 -0.000078065 12 1 0.001356717 0.000096243 -0.000085296 13 1 -0.003806346 -0.003934513 -0.006364400 14 1 0.003150364 -0.003021193 -0.007401315 15 16 0.016961589 -0.176765863 -0.060488325 16 8 -0.023488885 0.056013486 0.018499916 17 8 0.013973680 0.018143568 0.022033422 18 1 -0.002005936 -0.005089342 0.009593873 19 1 -0.002970101 -0.000970411 0.007231719 ------------------------------------------------------------------- Cartesian Forces: Max 0.176765863 RMS 0.031612434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070783970 RMS 0.011356003 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.19D-02 DEPred=-1.53D-02 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.97D-01 DXNew= 8.4853D-01 1.4913D+00 Trust test= 1.43D+00 RLast= 4.97D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01636 0.01665 0.01741 0.02000 0.02085 Eigenvalues --- 0.02128 0.02134 0.02188 0.02223 0.02240 Eigenvalues --- 0.04276 0.05559 0.06096 0.06617 0.08076 Eigenvalues --- 0.08118 0.10426 0.10632 0.10778 0.11429 Eigenvalues --- 0.13901 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.22000 0.22566 0.24066 0.24244 0.24653 Eigenvalues --- 0.30712 0.33654 0.33661 0.33804 0.33816 Eigenvalues --- 0.35006 0.36057 0.37229 0.37230 0.37232 Eigenvalues --- 0.37920 0.39949 0.41967 0.43690 0.46230 Eigenvalues --- 0.47671 0.49311 0.60338 0.91828 1.08748 Eigenvalues --- 1.10872 RFO step: Lambda=-1.70836121D-02 EMin= 1.63614209D-02 Quartic linear search produced a step of 1.12838. Iteration 1 RMS(Cart)= 0.00304221 RMS(Int)= 0.47036909 Iteration 2 RMS(Cart)= 0.03037390 RMS(Int)= 0.45220305 Iteration 3 RMS(Cart)= 0.00199084 RMS(Int)= 0.42611360 Iteration 4 RMS(Cart)= 0.00093397 RMS(Int)= 0.39636034 Iteration 5 RMS(Cart)= 0.00090122 RMS(Int)= 0.36441903 Iteration 6 RMS(Cart)= 0.00093744 RMS(Int)= 0.33146964 Iteration 7 RMS(Cart)= 0.00096547 RMS(Int)= 0.29886238 Iteration 8 RMS(Cart)= 0.00097320 RMS(Int)= 0.26715846 Iteration 9 RMS(Cart)= 0.00093721 RMS(Int)= 0.23798274 Iteration 10 RMS(Cart)= 0.00076980 RMS(Int)= 0.21632243 Iteration 11 RMS(Cart)= 0.00036886 RMS(Int)= 0.20809326 Iteration 12 RMS(Cart)= 0.00018609 RMS(Int)= 0.20433487 Iteration 13 RMS(Cart)= 0.00015175 RMS(Int)= 0.20131201 Iteration 14 RMS(Cart)= 0.00013909 RMS(Int)= 0.19854617 Iteration 15 RMS(Cart)= 0.00013292 RMS(Int)= 0.19589603 Iteration 16 RMS(Cart)= 0.00012961 RMS(Int)= 0.19329786 Iteration 17 RMS(Cart)= 0.00012785 RMS(Int)= 0.19071196 Iteration 18 RMS(Cart)= 0.00012713 RMS(Int)= 0.18810430 Iteration 19 RMS(Cart)= 0.00012721 RMS(Int)= 0.18543422 Iteration 20 RMS(Cart)= 0.00012803 RMS(Int)= 0.18263562 Iteration 21 RMS(Cart)= 0.00012973 RMS(Int)= 0.17956173 Iteration 22 RMS(Cart)= 0.00013269 RMS(Int)= 0.17569908 Iteration 23 RMS(Cart)= 0.00013904 RMS(Int)= 0.16048795 Iteration 24 RMS(Cart)= 0.00019344 RMS(Int)= 0.35874165 Iteration 25 RMS(Cart)= 0.00055887 RMS(Int)= 0.15983788 Iteration 26 RMS(Cart)= 0.00022041 RMS(Int)= 0.15492266 Iteration 27 RMS(Cart)= 0.00022752 RMS(Int)= 0.35888979 Iteration 28 RMS(Cart)= 0.00018060 RMS(Int)= 0.16026015 Iteration 29 RMS(Cart)= 0.00020084 RMS(Int)= 0.35618999 Iteration 30 RMS(Cart)= 0.00055985 RMS(Int)= 0.16295236 Iteration 31 RMS(Cart)= 0.00021303 RMS(Int)= 0.15912491 Iteration 32 RMS(Cart)= 0.00021544 RMS(Int)= 0.14769815 Iteration 33 RMS(Cart)= 0.00025320 RMS(Int)= 0.37133945 Iteration 34 RMS(Cart)= 0.00052316 RMS(Int)= 0.14685505 Iteration 35 RMS(Cart)= 0.00027477 RMS(Int)= 0.13143905 Iteration 36 RMS(Cart)= 0.00033178 RMS(Int)= 0.38783891 Iteration 37 RMS(Cart)= 0.00047507 RMS(Int)= 0.12851252 Iteration 38 RMS(Cart)= 0.00035589 RMS(Int)= 0.38878360 Iteration 39 RMS(Cart)= 0.00046342 RMS(Int)= 0.12960864 Iteration 40 RMS(Cart)= 0.00035742 RMS(Int)= 0.38033691 Iteration 41 RMS(Cart)= 0.00048427 RMS(Int)= 0.13891663 Iteration 42 RMS(Cart)= 0.00031951 RMS(Int)= 0.13012578 Iteration 43 RMS(Cart)= 0.00034209 RMS(Int)= 0.38859712 Iteration 44 RMS(Cart)= 0.00046911 RMS(Int)= 0.12877924 Iteration 45 RMS(Cart)= 0.00035727 RMS(Int)= 0.38714023 Iteration 46 RMS(Cart)= 0.00046609 RMS(Int)= 0.13164735 Iteration 47 RMS(Cart)= 0.00034991 RMS(Int)= 0.33864678 New curvilinear step failed, DQL= 5.44D+00 SP=-3.34D-01. ITry= 1 IFail=1 DXMaxC= 1.27D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00294958 RMS(Int)= 0.47036437 Iteration 2 RMS(Cart)= 0.02924805 RMS(Int)= 0.45289493 Iteration 3 RMS(Cart)= 0.00187913 RMS(Int)= 0.42623973 Iteration 4 RMS(Cart)= 0.00094047 RMS(Int)= 0.39652172 Iteration 5 RMS(Cart)= 0.00091395 RMS(Int)= 0.36451421 Iteration 6 RMS(Cart)= 0.00095090 RMS(Int)= 0.33157313 Iteration 7 RMS(Cart)= 0.00098016 RMS(Int)= 0.29899651 Iteration 8 RMS(Cart)= 0.00098760 RMS(Int)= 0.26737340 Iteration 9 RMS(Cart)= 0.00094746 RMS(Int)= 0.23843484 Iteration 10 RMS(Cart)= 0.00076563 RMS(Int)= 0.21742264 Iteration 11 RMS(Cart)= 0.00035389 RMS(Int)= 0.20973921 Iteration 12 RMS(Cart)= 0.00018597 RMS(Int)= 0.20604380 Iteration 13 RMS(Cart)= 0.00015313 RMS(Int)= 0.20304009 Iteration 14 RMS(Cart)= 0.00014076 RMS(Int)= 0.20028244 Iteration 15 RMS(Cart)= 0.00013468 RMS(Int)= 0.19763630 Iteration 16 RMS(Cart)= 0.00013140 RMS(Int)= 0.19503984 Iteration 17 RMS(Cart)= 0.00012967 RMS(Int)= 0.19245399 Iteration 18 RMS(Cart)= 0.00012897 RMS(Int)= 0.18984469 Iteration 19 RMS(Cart)= 0.00012908 RMS(Int)= 0.18717065 Iteration 20 RMS(Cart)= 0.00012994 RMS(Int)= 0.18436374 Iteration 21 RMS(Cart)= 0.00013171 RMS(Int)= 0.18127028 Iteration 22 RMS(Cart)= 0.00013480 RMS(Int)= 0.17733510 Iteration 23 RMS(Cart)= 0.00014154 RMS(Int)= 0.15632695 Iteration 24 RMS(Cart)= 0.00022291 RMS(Int)= 0.36306020 Iteration 25 RMS(Cart)= 0.00055770 RMS(Int)= 0.15524733 Iteration 26 RMS(Cart)= 0.00024982 RMS(Int)= 0.14784551 Iteration 27 RMS(Cart)= 0.00026809 RMS(Int)= 0.37048353 Iteration 28 RMS(Cart)= 0.00053174 RMS(Int)= 0.14811474 Iteration 29 RMS(Cart)= 0.00028425 RMS(Int)= 0.13836004 Iteration 30 RMS(Cart)= 0.00031317 RMS(Int)= 0.38054301 Iteration 31 RMS(Cart)= 0.00050358 RMS(Int)= 0.13722583 Iteration 32 RMS(Cart)= 0.00033142 RMS(Int)= 0.37348272 Iteration 33 RMS(Cart)= 0.00051464 RMS(Int)= 0.14580624 Iteration 34 RMS(Cart)= 0.00030122 RMS(Int)= 0.13945206 Iteration 35 RMS(Cart)= 0.00031251 RMS(Int)= 0.37821393 Iteration 36 RMS(Cart)= 0.00050622 RMS(Int)= 0.14038977 Iteration 37 RMS(Cart)= 0.00032061 RMS(Int)= 0.10844790 Iteration 38 RMS(Cart)= 0.00015443 RMS(Int)= 0.41117942 Iteration 39 RMS(Cart)= 0.00038437 RMS(Int)= 0.10748632 Iteration 40 RMS(Cart)= 0.00048893 RMS(Int)= 0.41002915 Iteration 41 RMS(Cart)= 0.00039604 RMS(Int)= 0.10660876 Iteration 42 RMS(Cart)= 0.00048765 RMS(Int)= 0.41213639 Iteration 43 RMS(Cart)= 0.00039420 RMS(Int)= 0.09712070 Iteration 44 RMS(Cart)= 0.00053479 RMS(Int)= 0.42241801 Iteration 45 RMS(Cart)= 0.00036237 RMS(Int)= 0.41320481 Iteration 46 RMS(Cart)= 0.00037405 RMS(Int)= 0.10572060 Iteration 47 RMS(Cart)= 0.00049981 RMS(Int)= 0.41165411 Iteration 48 RMS(Cart)= 0.00038933 RMS(Int)= 0.10496269 Iteration 49 RMS(Cart)= 0.00049673 RMS(Int)= 0.41385373 Iteration 50 RMS(Cart)= 0.00038817 RMS(Int)= 0.09070903 Iteration 51 RMS(Cart)= 0.00018748 RMS(Int)= 0.42894480 Iteration 52 RMS(Cart)= 0.00031186 RMS(Int)= 0.08923646 Iteration 53 RMS(Cart)= 0.00058717 RMS(Int)= 0.42980437 Iteration 54 RMS(Cart)= 0.00032750 RMS(Int)= 0.41991384 Iteration 55 RMS(Cart)= 0.00034596 RMS(Int)= 0.09918323 Iteration 56 RMS(Cart)= 0.00053614 RMS(Int)= 0.41869918 Iteration 57 RMS(Cart)= 0.00036420 RMS(Int)= 0.09425506 Iteration 58 RMS(Cart)= 0.00055263 RMS(Int)= 0.42521898 Iteration 59 RMS(Cart)= 0.00035047 RMS(Int)= 0.41681345 Iteration 60 RMS(Cart)= 0.00036038 RMS(Int)= 0.10197056 Iteration 61 RMS(Cart)= 0.00051945 RMS(Int)= 0.41598148 Iteration 62 RMS(Cart)= 0.00037503 RMS(Int)= 0.09792701 Iteration 63 RMS(Cart)= 0.00053274 RMS(Int)= 0.42142318 Iteration 64 RMS(Cart)= 0.00036389 RMS(Int)= 0.40847521 Iteration 65 RMS(Cart)= 0.00039020 RMS(Int)= 0.11080227 Iteration 66 RMS(Cart)= 0.00047510 RMS(Int)= 0.40461685 Iteration 67 RMS(Cart)= 0.00041116 RMS(Int)= 0.11382555 Iteration 68 RMS(Cart)= 0.00045423 RMS(Int)= 0.40318797 Iteration 69 RMS(Cart)= 0.00041963 RMS(Int)= 0.11463807 Iteration 70 RMS(Cart)= 0.00044743 RMS(Int)= 0.40302439 Iteration 71 RMS(Cart)= 0.00042219 RMS(Int)= 0.11425953 Iteration 72 RMS(Cart)= 0.00044786 RMS(Int)= 0.40382488 Iteration 73 RMS(Cart)= 0.00042100 RMS(Int)= 0.11275798 Iteration 74 RMS(Cart)= 0.00045433 RMS(Int)= 0.40572419 Iteration 75 RMS(Cart)= 0.00041604 RMS(Int)= 0.10941340 Iteration 76 RMS(Cart)= 0.00047027 RMS(Int)= 0.40952477 Iteration 77 RMS(Cart)= 0.00040512 RMS(Int)= 0.09931676 Iteration 78 RMS(Cart)= 0.00052248 RMS(Int)= 0.42019768 Iteration 79 RMS(Cart)= 0.00037053 RMS(Int)= 0.40911967 Iteration 80 RMS(Cart)= 0.00038876 RMS(Int)= 0.11002083 Iteration 81 RMS(Cart)= 0.00047828 RMS(Int)= 0.40612836 Iteration 82 RMS(Cart)= 0.00040679 RMS(Int)= 0.11199173 Iteration 83 RMS(Cart)= 0.00046268 RMS(Int)= 0.40565503 Iteration 84 RMS(Cart)= 0.00041254 RMS(Int)= 0.11136548 Iteration 85 RMS(Cart)= 0.00046279 RMS(Int)= 0.40702818 Iteration 86 RMS(Cart)= 0.00041082 RMS(Int)= 0.10808241 Iteration 87 RMS(Cart)= 0.00047757 RMS(Int)= 0.41090030 Iteration 88 RMS(Cart)= 0.00040037 RMS(Int)= 0.09450953 Iteration 89 RMS(Cart)= 0.00018053 RMS(Int)= 0.42506861 Iteration 90 RMS(Cart)= 0.00032736 RMS(Int)= 0.09342478 Iteration 91 RMS(Cart)= 0.00056500 RMS(Int)= 0.42530953 Iteration 92 RMS(Cart)= 0.00034298 RMS(Int)= 0.39373263 Iteration 93 RMS(Cart)= 0.00014574 RMS(Int)= 0.12578334 Iteration 94 RMS(Cart)= 0.00038111 RMS(Int)= 0.39289299 Iteration 95 RMS(Cart)= 0.00046201 RMS(Int)= 0.12406771 Iteration 96 RMS(Cart)= 0.00039538 RMS(Int)= 0.39339705 Iteration 97 RMS(Cart)= 0.00045547 RMS(Int)= 0.12471874 Iteration 98 RMS(Cart)= 0.00039594 RMS(Int)= 0.39081231 Iteration 99 RMS(Cart)= 0.00046055 RMS(Int)= 0.12798054 Iteration100 RMS(Cart)= 0.00038303 RMS(Int)= 0.37938396 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 1.24D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00286590 RMS(Int)= 0.47036249 Iteration 2 RMS(Cart)= 0.02815919 RMS(Int)= 0.45343369 Iteration 3 RMS(Cart)= 0.00178137 RMS(Int)= 0.42639610 Iteration 4 RMS(Cart)= 0.00094729 RMS(Int)= 0.39668565 Iteration 5 RMS(Cart)= 0.00092673 RMS(Int)= 0.36461767 Iteration 6 RMS(Cart)= 0.00096435 RMS(Int)= 0.33168511 Iteration 7 RMS(Cart)= 0.00099512 RMS(Int)= 0.29913850 Iteration 8 RMS(Cart)= 0.00100230 RMS(Int)= 0.26759843 Iteration 9 RMS(Cart)= 0.00095802 RMS(Int)= 0.23890185 Iteration 10 RMS(Cart)= 0.00076084 RMS(Int)= 0.21852415 Iteration 11 RMS(Cart)= 0.00034068 RMS(Int)= 0.21131451 Iteration 12 RMS(Cart)= 0.00018604 RMS(Int)= 0.20767795 Iteration 13 RMS(Cart)= 0.00015456 RMS(Int)= 0.20469172 Iteration 14 RMS(Cart)= 0.00014246 RMS(Int)= 0.20194170 Iteration 15 RMS(Cart)= 0.00013647 RMS(Int)= 0.19929928 Iteration 16 RMS(Cart)= 0.00013322 RMS(Int)= 0.19670440 Iteration 17 RMS(Cart)= 0.00013151 RMS(Int)= 0.19411855 Iteration 18 RMS(Cart)= 0.00013084 RMS(Int)= 0.19150762 Iteration 19 RMS(Cart)= 0.00013097 RMS(Int)= 0.18882965 Iteration 20 RMS(Cart)= 0.00013188 RMS(Int)= 0.18601448 Iteration 21 RMS(Cart)= 0.00013365 RMS(Int)= 0.18290178 Iteration 22 RMS(Cart)= 0.00013693 RMS(Int)= 0.17889123 Iteration 23 RMS(Cart)= 0.00014408 RMS(Int)= 0.14414981 Iteration 24 RMS(Cart)= 0.00009687 RMS(Int)= 0.37539238 Iteration 25 RMS(Cart)= 0.00051872 RMS(Int)= 0.14380635 Iteration 26 RMS(Cart)= 0.00032237 RMS(Int)= 0.13541317 Iteration 27 RMS(Cart)= 0.00034387 RMS(Int)= 0.38327488 Iteration 28 RMS(Cart)= 0.00050202 RMS(Int)= 0.13451563 Iteration 29 RMS(Cart)= 0.00035898 RMS(Int)= 0.37916726 Iteration 30 RMS(Cart)= 0.00050609 RMS(Int)= 0.13999553 Iteration 31 RMS(Cart)= 0.00034046 RMS(Int)= 0.12788856 Iteration 32 RMS(Cart)= 0.00038137 RMS(Int)= 0.39130907 Iteration 33 RMS(Cart)= 0.00047844 RMS(Int)= 0.12451711 Iteration 34 RMS(Cart)= 0.00040580 RMS(Int)= 0.39369521 Iteration 35 RMS(Cart)= 0.00046460 RMS(Int)= 0.12380531 Iteration 36 RMS(Cart)= 0.00041353 RMS(Int)= 0.39335147 Iteration 37 RMS(Cart)= 0.00046224 RMS(Int)= 0.12492077 Iteration 38 RMS(Cart)= 0.00041074 RMS(Int)= 0.39052171 Iteration 39 RMS(Cart)= 0.00046897 RMS(Int)= 0.12830817 Iteration 40 RMS(Cart)= 0.00039634 RMS(Int)= 0.38035986 Iteration 41 RMS(Cart)= 0.00049986 RMS(Int)= 0.13897788 Iteration 42 RMS(Cart)= 0.00034735 RMS(Int)= 0.12862742 Iteration 43 RMS(Cart)= 0.00037855 RMS(Int)= 0.39040997 Iteration 44 RMS(Cart)= 0.00048018 RMS(Int)= 0.12607571 Iteration 45 RMS(Cart)= 0.00039893 RMS(Int)= 0.39170410 Iteration 46 RMS(Cart)= 0.00046972 RMS(Int)= 0.12630599 Iteration 47 RMS(Cart)= 0.00040240 RMS(Int)= 0.38951872 Iteration 48 RMS(Cart)= 0.00047294 RMS(Int)= 0.12926451 Iteration 49 RMS(Cart)= 0.00039119 RMS(Int)= 0.37884891 Iteration 50 RMS(Cart)= 0.00050459 RMS(Int)= 0.14050473 Iteration 51 RMS(Cart)= 0.00034022 RMS(Int)= 0.13152329 Iteration 52 RMS(Cart)= 0.00036424 RMS(Int)= 0.38730191 Iteration 53 RMS(Cart)= 0.00048922 RMS(Int)= 0.12998749 Iteration 54 RMS(Cart)= 0.00038061 RMS(Int)= 0.38650892 Iteration 55 RMS(Cart)= 0.00048438 RMS(Int)= 0.13220369 Iteration 56 RMS(Cart)= 0.00037576 RMS(Int)= 0.37125546 Iteration 57 RMS(Cart)= 0.00017355 RMS(Int)= 0.14812124 Iteration 58 RMS(Cart)= 0.00028162 RMS(Int)= 0.36967292 Iteration 59 RMS(Cart)= 0.00054141 RMS(Int)= 0.14911886 Iteration 60 RMS(Cart)= 0.00029387 RMS(Int)= 0.14057723 Iteration 61 RMS(Cart)= 0.00031693 RMS(Int)= 0.37813731 Iteration 62 RMS(Cart)= 0.00051830 RMS(Int)= 0.13994110 Iteration 63 RMS(Cart)= 0.00033343 RMS(Int)= 0.36232303 Iteration 64 RMS(Cart)= 0.00018269 RMS(Int)= 0.15708591 Iteration 65 RMS(Cart)= 0.00023985 RMS(Int)= 0.35918504 Iteration 66 RMS(Cart)= 0.00057021 RMS(Int)= 0.15997982 Iteration 67 RMS(Cart)= 0.00024837 RMS(Int)= 0.15557043 Iteration 68 RMS(Cart)= 0.00025238 RMS(Int)= 0.34371699 New curvilinear step failed, DQL= 5.44D+00 SP=-3.34D-01. ITry= 3 IFail=1 DXMaxC= 1.20D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00279228 RMS(Int)= 0.47036474 Iteration 2 RMS(Cart)= 0.02709659 RMS(Int)= 0.45393997 Iteration 3 RMS(Cart)= 0.00168090 RMS(Int)= 0.42645873 Iteration 4 RMS(Cart)= 0.00095505 RMS(Int)= 0.39676044 Iteration 5 RMS(Cart)= 0.00093978 RMS(Int)= 0.36462516 Iteration 6 RMS(Cart)= 0.00097815 RMS(Int)= 0.33170233 Iteration 7 RMS(Cart)= 0.00101009 RMS(Int)= 0.29918748 Iteration 8 RMS(Cart)= 0.00101677 RMS(Int)= 0.26773393 Iteration 9 RMS(Cart)= 0.00096797 RMS(Int)= 0.23929807 Iteration 10 RMS(Cart)= 0.00075474 RMS(Int)= 0.21958019 Iteration 11 RMS(Cart)= 0.00032805 RMS(Int)= 0.21280835 Iteration 12 RMS(Cart)= 0.00018620 RMS(Int)= 0.20922709 Iteration 13 RMS(Cart)= 0.00015600 RMS(Int)= 0.20625832 Iteration 14 RMS(Cart)= 0.00014417 RMS(Int)= 0.20351599 Iteration 15 RMS(Cart)= 0.00013826 RMS(Int)= 0.20087734 Iteration 16 RMS(Cart)= 0.00013506 RMS(Int)= 0.19828404 Iteration 17 RMS(Cart)= 0.00013338 RMS(Int)= 0.19569810 Iteration 18 RMS(Cart)= 0.00013272 RMS(Int)= 0.19308536 Iteration 19 RMS(Cart)= 0.00013289 RMS(Int)= 0.19040313 Iteration 20 RMS(Cart)= 0.00013384 RMS(Int)= 0.18757900 Iteration 21 RMS(Cart)= 0.00013569 RMS(Int)= 0.18444467 Iteration 22 RMS(Cart)= 0.00013911 RMS(Int)= 0.18034736 Iteration 23 RMS(Cart)= 0.00014674 RMS(Int)= 0.05537983 Iteration 24 RMS(Cart)= 0.00026775 RMS(Int)= 0.46520655 Iteration 25 RMS(Cart)= 0.00016176 RMS(Int)= 0.45978896 Iteration 26 RMS(Cart)= 0.00017599 RMS(Int)= 0.05773812 Iteration 27 RMS(Cart)= 0.00026452 RMS(Int)= 0.46253699 Iteration 28 RMS(Cart)= 0.00016922 RMS(Int)= 0.44516943 Iteration 29 RMS(Cart)= 0.00023822 RMS(Int)= 0.07479780 Iteration 30 RMS(Cart)= 0.00071606 RMS(Int)= 0.44450292 Iteration 31 RMS(Cart)= 0.00027501 RMS(Int)= 0.43983170 Iteration 32 RMS(Cart)= 0.00027713 RMS(Int)= 0.07072752 Iteration 33 RMS(Cart)= 0.00023928 RMS(Int)= 0.44934408 Iteration 34 RMS(Cart)= 0.00023067 RMS(Int)= 0.06127481 Iteration 35 RMS(Cart)= 0.00025733 RMS(Int)= 0.45903802 Iteration 36 RMS(Cart)= 0.00018722 RMS(Int)= 0.44362750 Iteration 37 RMS(Cart)= 0.00024599 RMS(Int)= 0.07625835 Iteration 38 RMS(Cart)= 0.00070754 RMS(Int)= 0.44299187 Iteration 39 RMS(Cart)= 0.00028112 RMS(Int)= 0.43805663 Iteration 40 RMS(Cart)= 0.00028393 RMS(Int)= 0.07604322 Iteration 41 RMS(Cart)= 0.00022948 RMS(Int)= 0.44380099 Iteration 42 RMS(Cart)= 0.00025389 RMS(Int)= 0.07304101 Iteration 43 RMS(Cart)= 0.00071870 RMS(Int)= 0.44684695 Iteration 44 RMS(Cart)= 0.00027249 RMS(Int)= 0.44307256 Iteration 45 RMS(Cart)= 0.00027068 RMS(Int)= 0.43372534 Iteration 46 RMS(Cart)= 0.00029418 RMS(Int)= 0.08555435 Iteration 47 RMS(Cart)= 0.00065184 RMS(Int)= 0.43345977 Iteration 48 RMS(Cart)= 0.00032041 RMS(Int)= 0.42554637 Iteration 49 RMS(Cart)= 0.00033287 RMS(Int)= 0.09328809 Iteration 50 RMS(Cart)= 0.00060560 RMS(Int)= 0.42551067 Iteration 51 RMS(Cart)= 0.00035220 RMS(Int)= 0.40362833 Iteration 52 RMS(Cart)= 0.00041876 RMS(Int)= 0.11596061 Iteration 53 RMS(Cart)= 0.00048358 RMS(Int)= 0.39599513 Iteration 54 RMS(Cart)= 0.00045285 RMS(Int)= 0.12314461 Iteration 55 RMS(Cart)= 0.00044101 RMS(Int)= 0.38845463 Iteration 56 RMS(Cart)= 0.00048021 RMS(Int)= 0.13077346 Iteration 57 RMS(Cart)= 0.00040165 RMS(Int)= 0.32359677 New curvilinear step failed, DQL= 5.44D+00 SP=-3.33D-01. ITry= 4 IFail=1 DXMaxC= 1.17D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00272861 RMS(Int)= 0.47037023 Iteration 2 RMS(Cart)= 0.02607078 RMS(Int)= 0.45437192 Iteration 3 RMS(Cart)= 0.00158882 RMS(Int)= 0.42651766 Iteration 4 RMS(Cart)= 0.00096341 RMS(Int)= 0.39681734 Iteration 5 RMS(Cart)= 0.00095313 RMS(Int)= 0.36461903 Iteration 6 RMS(Cart)= 0.00099206 RMS(Int)= 0.33170642 Iteration 7 RMS(Cart)= 0.00102513 RMS(Int)= 0.29922391 Iteration 8 RMS(Cart)= 0.00103179 RMS(Int)= 0.26785960 Iteration 9 RMS(Cart)= 0.00097738 RMS(Int)= 0.23968219 Iteration 10 RMS(Cart)= 0.00074794 RMS(Int)= 0.22062504 Iteration 11 RMS(Cart)= 0.00031691 RMS(Int)= 0.21423550 Iteration 12 RMS(Cart)= 0.00018648 RMS(Int)= 0.21070639 Iteration 13 RMS(Cart)= 0.00015749 RMS(Int)= 0.20775388 Iteration 14 RMS(Cart)= 0.00014592 RMS(Int)= 0.20501887 Iteration 15 RMS(Cart)= 0.00014010 RMS(Int)= 0.20238380 Iteration 16 RMS(Cart)= 0.00013692 RMS(Int)= 0.19979196 Iteration 17 RMS(Cart)= 0.00013527 RMS(Int)= 0.19720587 Iteration 18 RMS(Cart)= 0.00013465 RMS(Int)= 0.19459128 Iteration 19 RMS(Cart)= 0.00013485 RMS(Int)= 0.19190473 Iteration 20 RMS(Cart)= 0.00013585 RMS(Int)= 0.18907148 Iteration 21 RMS(Cart)= 0.00013775 RMS(Int)= 0.18591493 Iteration 22 RMS(Cart)= 0.00014132 RMS(Int)= 0.18172454 Iteration 23 RMS(Cart)= 0.00014945 RMS(Int)= 0.28215497 New curvilinear step failed, DQL= 5.44D+00 SP=-3.31D-01. ITry= 5 IFail=1 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00267651 RMS(Int)= 0.47038024 Iteration 2 RMS(Cart)= 0.02508464 RMS(Int)= 0.45474585 Iteration 3 RMS(Cart)= 0.00150031 RMS(Int)= 0.42653288 Iteration 4 RMS(Cart)= 0.00097202 RMS(Int)= 0.39682441 Iteration 5 RMS(Cart)= 0.00096644 RMS(Int)= 0.36456150 Iteration 6 RMS(Cart)= 0.00100623 RMS(Int)= 0.33165980 Iteration 7 RMS(Cart)= 0.00104037 RMS(Int)= 0.29921111 Iteration 8 RMS(Cart)= 0.00104643 RMS(Int)= 0.26794011 Iteration 9 RMS(Cart)= 0.00098665 RMS(Int)= 0.24003485 Iteration 10 RMS(Cart)= 0.00074019 RMS(Int)= 0.22164318 Iteration 11 RMS(Cart)= 0.00030687 RMS(Int)= 0.21559420 Iteration 12 RMS(Cart)= 0.00018683 RMS(Int)= 0.21211407 Iteration 13 RMS(Cart)= 0.00015900 RMS(Int)= 0.20917751 Iteration 14 RMS(Cart)= 0.00014767 RMS(Int)= 0.20644962 Iteration 15 RMS(Cart)= 0.00014193 RMS(Int)= 0.20381803 Iteration 16 RMS(Cart)= 0.00013880 RMS(Int)= 0.20122760 Iteration 17 RMS(Cart)= 0.00013717 RMS(Int)= 0.19864130 Iteration 18 RMS(Cart)= 0.00013656 RMS(Int)= 0.19602475 Iteration 19 RMS(Cart)= 0.00013679 RMS(Int)= 0.19333368 Iteration 20 RMS(Cart)= 0.00013783 RMS(Int)= 0.19049093 Iteration 21 RMS(Cart)= 0.00013984 RMS(Int)= 0.18731070 Iteration 22 RMS(Cart)= 0.00014356 RMS(Int)= 0.18301617 Iteration 23 RMS(Cart)= 0.00015228 RMS(Int)= 0.31393748 New curvilinear step failed, DQL= 5.44D+00 SP=-3.32D-01. ITry= 6 IFail=1 DXMaxC= 1.10D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00263627 RMS(Int)= 0.47039461 Iteration 2 RMS(Cart)= 0.02414615 RMS(Int)= 0.45505664 Iteration 3 RMS(Cart)= 0.00141917 RMS(Int)= 0.42653078 Iteration 4 RMS(Cart)= 0.00098118 RMS(Int)= 0.39680849 Iteration 5 RMS(Cart)= 0.00098011 RMS(Int)= 0.36448027 Iteration 6 RMS(Cart)= 0.00102070 RMS(Int)= 0.33159056 Iteration 7 RMS(Cart)= 0.00105535 RMS(Int)= 0.29917537 Iteration 8 RMS(Cart)= 0.00106072 RMS(Int)= 0.26799854 Iteration 9 RMS(Cart)= 0.00099585 RMS(Int)= 0.24037841 Iteration 10 RMS(Cart)= 0.00073188 RMS(Int)= 0.22264361 Iteration 11 RMS(Cart)= 0.00029816 RMS(Int)= 0.21689178 Iteration 12 RMS(Cart)= 0.00018732 RMS(Int)= 0.21345635 Iteration 13 RMS(Cart)= 0.00016052 RMS(Int)= 0.21053501 Iteration 14 RMS(Cart)= 0.00014944 RMS(Int)= 0.20781407 Iteration 15 RMS(Cart)= 0.00014378 RMS(Int)= 0.20518589 Iteration 16 RMS(Cart)= 0.00014068 RMS(Int)= 0.20259679 Iteration 17 RMS(Cart)= 0.00013908 RMS(Int)= 0.20001020 Iteration 18 RMS(Cart)= 0.00013851 RMS(Int)= 0.19739157 Iteration 19 RMS(Cart)= 0.00013877 RMS(Int)= 0.19469577 Iteration 20 RMS(Cart)= 0.00013986 RMS(Int)= 0.19184296 Iteration 21 RMS(Cart)= 0.00014195 RMS(Int)= 0.18863751 Iteration 22 RMS(Cart)= 0.00014584 RMS(Int)= 0.18422618 Iteration 23 RMS(Cart)= 0.00015540 RMS(Int)= 0.32202074 New curvilinear step failed, DQL= 5.44D+00 SP=-3.32D-01. ITry= 7 IFail=1 DXMaxC= 1.07D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00260856 RMS(Int)= 0.47041363 Iteration 2 RMS(Cart)= 0.02325468 RMS(Int)= 0.45532466 Iteration 3 RMS(Cart)= 0.00134195 RMS(Int)= 0.42649509 Iteration 4 RMS(Cart)= 0.00099103 RMS(Int)= 0.39675348 Iteration 5 RMS(Cart)= 0.00099391 RMS(Int)= 0.36436109 Iteration 6 RMS(Cart)= 0.00103528 RMS(Int)= 0.33148320 Iteration 7 RMS(Cart)= 0.00107105 RMS(Int)= 0.29910485 Iteration 8 RMS(Cart)= 0.00107551 RMS(Int)= 0.26802697 Iteration 9 RMS(Cart)= 0.00100443 RMS(Int)= 0.24069905 Iteration 10 RMS(Cart)= 0.00072262 RMS(Int)= 0.22362243 Iteration 11 RMS(Cart)= 0.00029054 RMS(Int)= 0.21813146 Iteration 12 RMS(Cart)= 0.00018790 RMS(Int)= 0.21473818 Iteration 13 RMS(Cart)= 0.00016208 RMS(Int)= 0.21183128 Iteration 14 RMS(Cart)= 0.00015122 RMS(Int)= 0.20911698 Iteration 15 RMS(Cart)= 0.00014564 RMS(Int)= 0.20649205 Iteration 16 RMS(Cart)= 0.00014259 RMS(Int)= 0.20390421 Iteration 17 RMS(Cart)= 0.00014101 RMS(Int)= 0.20131726 Iteration 18 RMS(Cart)= 0.00014046 RMS(Int)= 0.19869649 Iteration 19 RMS(Cart)= 0.00014076 RMS(Int)= 0.19599585 Iteration 20 RMS(Cart)= 0.00014191 RMS(Int)= 0.19313277 Iteration 21 RMS(Cart)= 0.00014407 RMS(Int)= 0.18990104 Iteration 22 RMS(Cart)= 0.00014814 RMS(Int)= 0.18536091 Iteration 23 RMS(Cart)= 0.00015839 RMS(Int)= 0.32503577 New curvilinear step failed, DQL= 5.44D+00 SP=-3.32D-01. ITry= 8 IFail=1 DXMaxC= 1.04D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00259379 RMS(Int)= 0.47043745 Iteration 2 RMS(Cart)= 0.02242033 RMS(Int)= 0.45554480 Iteration 3 RMS(Cart)= 0.00127237 RMS(Int)= 0.42643822 Iteration 4 RMS(Cart)= 0.00100145 RMS(Int)= 0.39667153 Iteration 5 RMS(Cart)= 0.00100756 RMS(Int)= 0.36421592 Iteration 6 RMS(Cart)= 0.00105008 RMS(Int)= 0.33135074 Iteration 7 RMS(Cart)= 0.00108684 RMS(Int)= 0.29900961 Iteration 8 RMS(Cart)= 0.00109037 RMS(Int)= 0.26803335 Iteration 9 RMS(Cart)= 0.00101226 RMS(Int)= 0.24098418 Iteration 10 RMS(Cart)= 0.00071251 RMS(Int)= 0.22458082 Iteration 11 RMS(Cart)= 0.00028412 RMS(Int)= 0.21931766 Iteration 12 RMS(Cart)= 0.00018868 RMS(Int)= 0.21596286 Iteration 13 RMS(Cart)= 0.00016372 RMS(Int)= 0.21306944 Iteration 14 RMS(Cart)= 0.00015307 RMS(Int)= 0.21036139 Iteration 15 RMS(Cart)= 0.00014756 RMS(Int)= 0.20773952 Iteration 16 RMS(Cart)= 0.00014454 RMS(Int)= 0.20515283 Iteration 17 RMS(Cart)= 0.00014298 RMS(Int)= 0.20256549 Iteration 18 RMS(Cart)= 0.00014246 RMS(Int)= 0.19994259 Iteration 19 RMS(Cart)= 0.00014280 RMS(Int)= 0.19723718 Iteration 20 RMS(Cart)= 0.00014399 RMS(Int)= 0.19436389 Iteration 21 RMS(Cart)= 0.00014624 RMS(Int)= 0.19110570 Iteration 22 RMS(Cart)= 0.00015049 RMS(Int)= 0.18642779 Iteration 23 RMS(Cart)= 0.00016139 RMS(Int)= 0.32629979 New curvilinear step failed, DQL= 5.44D+00 SP=-3.32D-01. ITry= 9 IFail=1 DXMaxC= 1.00D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00259171 RMS(Int)= 0.47046621 Iteration 2 RMS(Cart)= 0.02164832 RMS(Int)= 0.45572887 Iteration 3 RMS(Cart)= 0.00120761 RMS(Int)= 0.42635219 Iteration 4 RMS(Cart)= 0.00101420 RMS(Int)= 0.39656584 Iteration 5 RMS(Cart)= 0.00102191 RMS(Int)= 0.36404120 Iteration 6 RMS(Cart)= 0.00106457 RMS(Int)= 0.33118898 Iteration 7 RMS(Cart)= 0.00110341 RMS(Int)= 0.29888716 Iteration 8 RMS(Cart)= 0.00110499 RMS(Int)= 0.26801439 Iteration 9 RMS(Cart)= 0.00102006 RMS(Int)= 0.24128391 Iteration 10 RMS(Cart)= 0.00070198 RMS(Int)= 0.22551760 Iteration 11 RMS(Cart)= 0.00027854 RMS(Int)= 0.22045328 Iteration 12 RMS(Cart)= 0.00018946 RMS(Int)= 0.21713376 Iteration 13 RMS(Cart)= 0.00016532 RMS(Int)= 0.21425339 Iteration 14 RMS(Cart)= 0.00015487 RMS(Int)= 0.21155145 Iteration 15 RMS(Cart)= 0.00014944 RMS(Int)= 0.20893259 Iteration 16 RMS(Cart)= 0.00014645 RMS(Int)= 0.20634700 Iteration 17 RMS(Cart)= 0.00014493 RMS(Int)= 0.20375917 Iteration 18 RMS(Cart)= 0.00014444 RMS(Int)= 0.20113397 Iteration 19 RMS(Cart)= 0.00014481 RMS(Int)= 0.19842346 Iteration 20 RMS(Cart)= 0.00014607 RMS(Int)= 0.19553920 Iteration 21 RMS(Cart)= 0.00014840 RMS(Int)= 0.19225213 Iteration 22 RMS(Cart)= 0.00015285 RMS(Int)= 0.18741387 Iteration 23 RMS(Cart)= 0.00016468 RMS(Int)= 0.32693076 New curvilinear step failed, DQL= 5.44D+00 SP=-3.32D-01. ITry=10 IFail=1 DXMaxC= 9.69D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00601904 RMS(Int)= 0.46978430 XScale= 0.11667994 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00120381 RMS(Int)= 0.46947028 XScale= 0.11683962 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00024076 RMS(Int)= 0.05968553 XScale= 84.00127034 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00024076 RMS(Int)= 0.05674744 XScale= 14.43679647 RedQX1 iteration 3 Try 3 RMS(Cart)= 0.00024076 RMS(Int)= 0.46602443 XScale= 0.11763514 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00023691 RMS(Int)= 0.46588328 XScale= 0.11766766 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00004738 RMS(Int)= 0.05391739 XScale= 7.74800099 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00004738 RMS(Int)= 0.04019269 XScale= 2.07425831 RedQX1 iteration 5 Try 3 RMS(Cart)= 0.00004739 RMS(Int)= 0.45138603 XScale= 0.12110062 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00004724 RMS(Int)= 0.45128170 XScale= 0.12112604 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000945 RMS(Int)= 0.03607435 XScale= 1.06266524 RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00000945 RMS(Int)= 0.21263096 XScale= 0.23375513 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000945 RMS(Int)= 0.21248557 XScale= 0.23388861 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000189 RMS(Int)= 0.04085492 XScale= 0.86909581 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.03662693 XScale= 1.02367847 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.03735196 XScale= 0.98483696 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.03735195 XScale= 0.98483745 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.03675727 XScale= 1.01590039 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69881 -0.00005 -0.02705 -0.00518 -0.00066 2.69815 R2 2.60954 0.00174 -0.00436 0.01385 0.00018 2.60973 R3 2.87605 -0.01631 -0.02345 -0.03250 -0.00110 2.87496 R4 2.60934 0.00188 -0.00467 0.01430 0.00019 2.60952 R5 2.88451 -0.01765 -0.02776 -0.03842 -0.00130 2.88320 R6 2.66230 -0.00049 0.00042 0.00037 0.00002 2.66232 R7 2.06289 -0.00135 -0.00426 -0.00205 -0.00012 2.06277 R8 2.62581 0.00103 0.00224 0.00519 0.00014 2.62596 R9 2.06581 -0.00162 -0.00456 -0.00303 -0.00015 2.06567 R10 2.66204 -0.00032 0.00115 0.00032 0.00003 2.66207 R11 2.06558 -0.00154 -0.00441 -0.00290 -0.00014 2.06544 R12 2.06284 -0.00136 -0.00424 -0.00206 -0.00012 2.06271 R13 2.12328 -0.00258 0.00700 -0.01130 -0.00008 2.12320 R14 3.16755 0.07078 0.08699 0.07313 0.00314 3.17069 R15 2.13517 -0.00377 0.00732 -0.01527 -0.00015 2.13502 R16 2.12121 -0.00389 0.00370 -0.01169 -0.00016 2.12105 R17 3.20075 0.04951 0.07972 0.05489 0.00265 3.20340 R18 2.15086 -0.00842 -0.00033 -0.02142 -0.00042 2.15044 R19 2.99222 -0.05951 -0.01164 -0.07991 -0.00178 2.99044 R20 2.89452 -0.02349 0.01467 -0.02917 -0.00028 2.89424 A1 2.10375 -0.00049 0.00435 -0.00029 0.00008 2.10383 A2 1.92026 0.01204 0.01583 0.01011 0.00049 1.92076 A3 2.25907 -0.01155 -0.02016 -0.00969 -0.00057 2.25849 A4 2.10063 -0.00054 0.00556 0.00239 0.00016 2.10080 A5 1.92172 0.01446 0.01700 0.01357 0.00058 1.92230 A6 2.26080 -0.01392 -0.02258 -0.01593 -0.00074 2.26006 A7 2.07516 0.00077 -0.00241 -0.00352 -0.00012 2.07505 A8 2.11145 -0.00012 0.00145 0.00434 0.00011 2.11157 A9 2.09657 -0.00065 0.00096 -0.00081 0.00000 2.09657 A10 2.10675 -0.00022 -0.00271 0.00164 -0.00002 2.10672 A11 2.08119 -0.00015 -0.00014 -0.00102 -0.00002 2.08117 A12 2.09524 0.00037 0.00285 -0.00061 0.00004 2.09529 A13 2.10616 -0.00028 -0.00267 0.00198 -0.00002 2.10615 A14 2.09565 0.00035 0.00260 -0.00093 0.00003 2.09568 A15 2.08138 -0.00007 0.00007 -0.00104 -0.00002 2.08136 A16 2.07390 0.00076 -0.00213 -0.00217 -0.00009 2.07381 A17 2.11264 -0.00028 0.00082 0.00269 0.00007 2.11271 A18 2.09665 -0.00048 0.00131 -0.00052 0.00002 2.09666 A19 1.85645 0.00638 0.00515 0.03451 0.00083 1.85727 A20 1.97306 -0.00947 0.00015 -0.00047 0.00004 1.97310 A21 1.88376 0.00323 -0.00373 0.01726 0.00018 1.88394 A22 1.96429 0.00195 0.01277 -0.02230 -0.00025 1.96405 A23 1.85257 -0.00553 -0.03098 -0.02804 -0.00114 1.85143 A24 1.92742 0.00374 0.01394 -0.00034 0.00030 1.92772 A25 1.86574 0.00227 -0.00267 0.02518 0.00039 1.86613 A26 1.95930 -0.00404 0.00324 0.00502 0.00021 1.95951 A27 1.86049 0.00629 0.01120 0.03295 0.00087 1.86136 A28 1.96829 0.00218 0.01662 -0.01470 0.00001 1.96829 A29 1.84895 -0.00385 -0.02625 -0.02146 -0.00092 1.84802 A30 1.95341 -0.00242 -0.00373 -0.02400 -0.00054 1.95288 A31 1.64876 -0.01307 -0.03693 -0.02748 -0.00131 1.64744 A32 2.88185 0.00720 0.04383 0.00543 0.00092 2.88277 A33 1.49434 -0.00256 -0.04492 0.04657 -0.00017 1.49417 A34 1.56399 0.00914 0.01416 0.01413 0.00061 1.56461 A35 3.14001 0.01640 0.09790 -0.02004 0.00155 3.14157 A36 1.57602 0.00723 0.07946 -0.03413 0.00094 1.57696 D1 -0.00082 -0.00001 0.00020 -0.00073 0.00000 -0.00082 D2 3.13275 -0.00053 -0.00341 0.00265 0.00000 3.13276 D3 -3.12815 -0.00010 -0.00080 -0.00988 -0.00023 -3.12839 D4 0.00542 -0.00062 -0.00441 -0.00650 -0.00023 0.00519 D5 0.00515 0.00000 0.00026 -0.00273 -0.00007 0.00508 D6 -3.13726 -0.00014 -0.00133 -0.00303 -0.00010 -3.13736 D7 3.12939 0.00036 0.00189 0.00860 0.00023 3.12963 D8 -0.01301 0.00021 0.00030 0.00830 0.00020 -0.01282 D9 2.12339 0.00065 0.01412 0.00920 0.00053 2.12392 D10 -0.04086 -0.00028 -0.00565 0.01308 0.00023 -0.04063 D11 -2.17788 -0.00113 -0.02077 0.00157 -0.00030 -2.17818 D12 -1.00229 0.00040 0.01267 -0.00113 0.00026 -1.00204 D13 3.11664 -0.00053 -0.00709 0.00275 -0.00005 3.11659 D14 0.97962 -0.00138 -0.02221 -0.00875 -0.00058 0.97904 D15 -0.00400 -0.00001 -0.00068 0.00352 0.00005 -0.00395 D16 3.13933 -0.00008 -0.00090 0.00250 0.00003 3.13936 D17 -3.13583 0.00046 0.00356 -0.00077 0.00005 -3.13579 D18 0.00750 0.00039 0.00335 -0.00179 0.00002 0.00752 D19 -2.13571 0.00005 -0.00794 -0.00417 -0.00024 -2.13595 D20 0.03129 0.00177 0.01312 -0.00179 0.00017 0.03147 D21 2.17604 0.00053 0.01801 -0.00616 0.00023 2.17628 D22 0.99691 -0.00043 -0.01186 -0.00026 -0.00024 0.99668 D23 -3.11927 0.00129 0.00920 0.00213 0.00018 -3.11909 D24 -0.97452 0.00005 0.01409 -0.00225 0.00024 -0.97428 D25 0.00448 0.00003 0.00070 -0.00289 -0.00005 0.00443 D26 -3.13920 0.00002 0.00066 -0.00103 -0.00001 -3.13921 D27 -3.13883 0.00011 0.00091 -0.00187 -0.00003 -3.13886 D28 0.00067 0.00010 0.00087 -0.00001 0.00002 0.00069 D29 -0.00013 -0.00004 -0.00026 -0.00059 -0.00001 -0.00014 D30 3.13918 0.00005 0.00056 0.00198 0.00006 3.13924 D31 -3.13962 -0.00003 -0.00022 -0.00246 -0.00006 -3.13967 D32 -0.00030 0.00006 0.00060 0.00011 0.00002 -0.00029 D33 -0.00469 0.00002 -0.00021 0.00338 0.00007 -0.00462 D34 3.13771 0.00016 0.00137 0.00368 0.00011 3.13781 D35 3.13916 -0.00007 -0.00102 0.00084 0.00000 3.13916 D36 -0.00163 0.00007 0.00055 0.00113 0.00004 -0.00159 D37 0.05168 0.00058 0.01063 -0.01326 -0.00015 0.05153 D38 -1.78980 0.00674 0.04298 0.03130 0.00149 -1.78831 D39 -3.08943 -0.00442 -0.04337 -0.00715 -0.00063 -3.09007 D40 -2.05221 -0.00230 -0.00550 -0.04168 -0.00108 -2.05329 D41 2.38950 0.00387 0.02685 0.00288 0.00056 2.39006 D42 1.08987 -0.00729 -0.05950 -0.03558 -0.00157 1.08830 D43 2.16414 0.00090 0.01592 0.00840 0.00032 2.16446 D44 0.32266 0.00706 0.04826 0.05295 0.00196 0.32462 D45 -0.97697 -0.00410 -0.03809 0.01450 -0.00016 -0.97714 D46 -0.04813 -0.00110 -0.01334 0.00920 0.00001 -0.04812 D47 2.84338 0.00539 0.02604 0.01128 0.00078 2.84415 D48 2.78527 0.00068 0.29242 0.00409 0.35998 -3.13793 D49 2.06076 0.00048 -0.00257 0.03507 0.00068 2.06144 D50 -1.33092 0.00698 0.03680 0.03715 0.00144 -1.32948 D51 -1.38902 0.00227 0.30319 0.02997 0.36065 -1.02838 D52 -2.13958 -0.00468 -0.02737 -0.01985 -0.00088 -2.14046 D53 0.75193 0.00182 0.01200 -0.01777 -0.00012 0.75181 D54 0.69383 -0.00289 0.27839 -0.02495 0.35908 1.05291 Item Value Threshold Converged? Maximum Force 0.070784 0.000450 NO RMS Force 0.011356 0.000300 NO Maximum Displacement 0.002128 0.001800 NO RMS Displacement 0.000586 0.001200 YES Predicted change in Energy=-5.250813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332341 -1.083506 1.032762 2 6 0 -0.904654 -1.068905 1.042861 3 6 0 -0.218949 0.129433 1.068974 4 6 0 -0.951544 1.332762 1.080530 5 6 0 -2.341028 1.317692 1.071249 6 6 0 -3.046361 0.098468 1.049910 7 6 0 -2.839256 -2.517895 1.022545 8 6 0 -0.364629 -2.495827 1.032603 9 1 0 0.872335 0.152313 1.078995 10 1 0 -0.414549 2.284693 1.098919 11 1 0 -2.899046 2.257424 1.082590 12 1 0 -4.137895 0.096927 1.046328 13 1 0 -3.485317 -2.632810 1.934553 14 1 0 0.282516 -2.606770 1.942936 15 16 0 -1.603273 -3.651047 0.963257 16 8 0 -0.547801 -4.741436 0.514652 17 8 0 -2.722352 -4.694808 0.900603 18 1 0 0.337360 -2.572337 0.140235 19 1 0 -3.527397 -2.637516 0.134510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427798 0.000000 3 C 2.436997 1.380900 0.000000 4 C 2.783385 2.402419 1.408839 0.000000 5 C 2.401522 2.785645 2.432114 1.389596 0.000000 6 C 1.381007 2.439204 2.827645 2.431599 1.408708 7 C 1.521361 2.417162 3.725119 4.288866 3.868117 8 C 2.422094 1.525726 2.629551 3.873610 4.295413 9 H 3.435016 2.156471 1.091571 2.172555 3.418168 10 H 3.876476 3.389684 2.164324 1.093103 2.155731 11 H 3.389019 3.878613 3.422199 2.155868 1.092981 12 H 2.157228 3.437008 3.919146 3.417790 2.172469 13 H 2.131413 3.146543 4.364444 4.782794 4.202518 14 H 3.160100 2.141153 2.915834 4.217412 4.800440 15 S 2.669951 2.676166 4.027352 5.027609 5.024372 16 O 4.102862 3.727444 4.913328 6.113846 6.343383 17 O 3.634705 4.058502 5.437709 6.284881 6.026997 18 H 3.184419 2.148870 2.910601 4.218439 4.813821 19 H 2.156377 3.188169 4.413055 4.826290 4.234220 6 7 8 9 10 6 C 0.000000 7 C 2.624690 0.000000 8 C 3.731267 2.474746 0.000000 9 H 3.919174 4.572648 2.923162 0.000000 10 H 3.421756 5.380510 4.781240 2.490685 0.000000 11 H 2.164222 4.776070 5.386943 4.319123 2.484700 12 H 1.091541 2.919644 4.578220 5.010643 4.318841 13 H 2.904334 1.123548 3.251302 5.241948 5.857451 14 H 4.381465 3.255839 1.122414 2.950732 5.012452 15 S 4.018566 1.677857 1.695164 4.539557 6.055120 16 O 5.473023 3.233089 2.311836 5.126797 7.051639 17 O 4.806535 2.183458 3.226732 6.037233 7.353823 18 H 4.405709 3.297321 1.137965 2.931073 5.007513 19 H 2.924887 1.129802 3.290858 5.294604 5.903223 11 12 13 14 15 11 H 0.000000 12 H 2.490744 0.000000 13 H 4.998393 2.943852 0.000000 14 H 5.875620 5.258700 3.767932 0.000000 15 S 6.050066 4.525320 2.349960 2.367803 0.000000 16 O 7.405062 6.048241 3.884769 2.699301 1.582472 17 O 6.956858 4.998573 2.429610 3.804681 1.531568 18 H 5.889732 5.289034 4.223280 1.803864 2.367918 19 H 5.025347 2.946404 1.800541 4.217439 2.327299 16 17 18 19 16 O 0.000000 17 O 2.209028 0.000000 18 H 2.372486 3.800642 0.000000 19 H 3.667286 2.338258 3.865310 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 -0.799794 -0.706790 0.000742 2 6 0 -0.808822 0.720095 0.050972 3 6 0 -2.004083 1.411523 0.038078 4 6 0 -3.209624 0.685687 -0.030185 5 6 0 -3.200006 -0.703036 -0.078481 6 6 0 -1.984202 -1.414338 -0.060362 7 6 0 0.631210 -1.221285 0.046163 8 6 0 0.619162 1.252145 0.125950 9 1 0 -2.022801 2.502196 0.078197 10 1 0 -4.159028 1.227299 -0.042998 11 1 0 -4.141519 -1.255848 -0.129074 12 1 0 -1.987113 -2.505322 -0.095103 13 1 0 0.698529 -1.893603 0.943835 14 1 0 0.688077 1.872561 1.058767 15 16 0 1.771134 0.009479 0.077746 16 8 0 2.886671 1.071097 -0.286619 17 8 0 2.811960 -1.113233 0.034197 18 1 0 0.742310 1.978733 -0.741153 19 1 0 0.791312 -1.884610 -0.854292 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7725990 0.6507290 0.5328846 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5699702094 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000000 0.000002 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) = 0.508561179994E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0015 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 0.010779024 -0.018108692 0.000026003 2 6 -0.010701908 -0.021009427 0.000654204 3 6 0.005608532 -0.000743149 -0.000302480 4 6 0.002327117 0.001326915 0.000130704 5 6 -0.002267057 0.001347989 0.000111641 6 6 -0.004829935 -0.000482784 -0.000379018 7 6 -0.037306420 0.087167721 0.002285351 8 6 0.034633002 0.067317355 0.014514051 9 1 -0.001336841 0.000226063 -0.000067716 10 1 -0.000565577 -0.001500197 -0.000079816 11 1 0.000606805 -0.001397060 -0.000075764 12 1 0.001337070 0.000091342 -0.000082497 13 1 -0.003704492 -0.003927705 -0.006342658 14 1 0.003083410 -0.003039679 -0.007345510 15 16 0.016481559 -0.175217269 -0.060064435 16 8 -0.023325136 0.055842334 0.018366320 17 8 0.014062916 0.018186040 0.021936208 18 1 -0.002015724 -0.005052733 0.009510311 19 1 -0.002866345 -0.001027063 0.007205100 ------------------------------------------------------------------- Cartesian Forces: Max 0.175217269 RMS 0.031324318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069063601 RMS 0.011052430 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.95D-04 DEPred=-5.25D-03 R= 1.32D-01 Trust test= 1.32D-01 RLast= 6.23D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.01637 0.01666 0.02003 0.02085 Eigenvalues --- 0.02128 0.02134 0.02188 0.02223 0.02240 Eigenvalues --- 0.04280 0.05556 0.06064 0.06605 0.07933 Eigenvalues --- 0.08089 0.10388 0.10639 0.10905 0.11420 Eigenvalues --- 0.13801 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.22000 0.22572 0.24076 0.24649 0.27159 Eigenvalues --- 0.31809 0.33654 0.33678 0.33804 0.33826 Eigenvalues --- 0.35006 0.37180 0.37230 0.37232 0.37241 Eigenvalues --- 0.39729 0.41966 0.43675 0.46227 0.47671 Eigenvalues --- 0.48046 0.49376 0.90997 1.08300 1.10829 Eigenvalues --- 2.01685 RFO step: Lambda=-2.96779264D-02 EMin= 1.42128858D-05 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03452127 RMS(Int)= 0.11880211 Iteration 2 RMS(Cart)= 0.00476124 RMS(Int)= 0.09035022 Iteration 3 RMS(Cart)= 0.00064886 RMS(Int)= 0.05733085 Iteration 4 RMS(Cart)= 0.00056687 RMS(Int)= 0.02441335 Iteration 5 RMS(Cart)= 0.00044151 RMS(Int)= 0.00121240 Iteration 6 RMS(Cart)= 0.00018269 RMS(Int)= 0.00118317 Iteration 7 RMS(Cart)= 0.00001294 RMS(Int)= 0.00118313 Iteration 8 RMS(Cart)= 0.00000003 RMS(Int)= 0.00118313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69815 0.00107 -0.00133 -0.02003 -0.02133 2.67682 R2 2.60973 0.00176 0.00037 0.00590 0.00627 2.61600 R3 2.87496 -0.01573 -0.00220 -0.04528 -0.04746 2.82749 R4 2.60952 0.00189 0.00037 0.00595 0.00633 2.61585 R5 2.88320 -0.01709 -0.00261 -0.05447 -0.05707 2.82614 R6 2.66232 -0.00054 0.00003 0.00005 0.00008 2.66240 R7 2.06277 -0.00133 -0.00025 -0.00622 -0.00646 2.05631 R8 2.62596 0.00102 0.00029 0.00575 0.00603 2.63199 R9 2.06567 -0.00159 -0.00030 -0.00713 -0.00743 2.05824 R10 2.66207 -0.00036 0.00006 0.00077 0.00082 2.66289 R11 2.06544 -0.00151 -0.00028 -0.00687 -0.00716 2.05828 R12 2.06271 -0.00134 -0.00025 -0.00620 -0.00644 2.05627 R13 2.12320 -0.00262 -0.00017 -0.00086 -0.00103 2.12217 R14 3.17069 0.06906 0.00629 0.14582 0.15211 3.32280 R15 2.13502 -0.00381 -0.00031 -0.00370 -0.00401 2.13101 R16 2.12105 -0.00388 -0.00031 -0.00457 -0.00488 2.11617 R17 3.20340 0.04807 0.00530 0.12322 0.12847 3.33186 R18 2.15044 -0.00836 -0.00085 -0.01656 -0.01741 2.13303 R19 2.99044 -0.05924 -0.00356 -0.07647 -0.08004 2.91040 R20 2.89424 -0.02357 -0.00056 -0.00919 -0.00976 2.88449 A1 2.10383 -0.00066 0.00017 0.00182 0.00194 2.10577 A2 1.92076 0.01232 0.00099 0.03391 0.03490 1.95565 A3 2.25849 -0.01165 -0.00115 -0.03550 -0.03674 2.22176 A4 2.10080 -0.00070 0.00032 0.00504 0.00537 2.10616 A5 1.92230 0.01465 0.00116 0.03740 0.03858 1.96087 A6 2.26006 -0.01396 -0.00148 -0.04245 -0.04396 2.21609 A7 2.07505 0.00084 -0.00024 -0.00301 -0.00324 2.07181 A8 2.11157 -0.00016 0.00023 0.00344 0.00366 2.11522 A9 2.09657 -0.00068 0.00001 -0.00042 -0.00042 2.09615 A10 2.10672 -0.00013 -0.00005 -0.00120 -0.00125 2.10548 A11 2.08117 -0.00019 -0.00004 -0.00100 -0.00105 2.08012 A12 2.09529 0.00032 0.00009 0.00220 0.00229 2.09758 A13 2.10615 -0.00018 -0.00003 -0.00089 -0.00092 2.10523 A14 2.09568 0.00029 0.00007 0.00173 0.00179 2.09747 A15 2.08136 -0.00011 -0.00004 -0.00083 -0.00087 2.08049 A16 2.07381 0.00083 -0.00017 -0.00173 -0.00189 2.07192 A17 2.11271 -0.00033 0.00014 0.00162 0.00175 2.11446 A18 2.09666 -0.00051 0.00003 0.00011 0.00013 2.09680 A19 1.85727 0.00778 0.00166 0.04356 0.04450 1.90178 A20 1.97310 -0.01085 0.00008 -0.02584 -0.02555 1.94755 A21 1.88394 0.00280 0.00035 0.01080 0.01196 1.89590 A22 1.96405 0.00165 -0.00049 0.00157 0.00186 1.96590 A23 1.85143 -0.00566 -0.00229 -0.05181 -0.05410 1.79732 A24 1.92772 0.00467 0.00060 0.02080 0.02082 1.94854 A25 1.86613 0.00242 0.00078 0.01879 0.01968 1.88581 A26 1.95951 -0.00543 0.00042 -0.01760 -0.01710 1.94241 A27 1.86136 0.00709 0.00175 0.04704 0.04866 1.91002 A28 1.96829 0.00224 0.00001 0.01007 0.01031 1.97861 A29 1.84802 -0.00399 -0.00184 -0.04251 -0.04477 1.80325 A30 1.95288 -0.00181 -0.00107 -0.01378 -0.01504 1.93784 A31 1.64744 -0.01069 -0.00262 -0.02722 -0.03041 1.61703 A32 2.88277 0.00691 0.00183 0.05450 0.05534 2.93810 A33 1.49417 0.00141 -0.00033 0.04432 0.03810 1.53227 A34 1.56461 0.00647 0.00122 -0.01192 -0.00441 1.56020 A35 3.14157 0.00929 0.00311 -0.01712 -0.01072 3.13085 A36 1.57696 0.00240 0.00188 -0.00444 -0.00164 1.57533 D1 -0.00082 0.00017 0.00001 0.00265 0.00255 0.00173 D2 3.13276 -0.00025 0.00001 0.00046 0.00010 3.13286 D3 -3.12839 -0.00046 -0.00047 -0.01247 -0.01306 -3.14145 D4 0.00519 -0.00088 -0.00047 -0.01466 -0.01551 -0.01032 D5 0.00508 -0.00024 -0.00013 -0.00494 -0.00485 0.00023 D6 -3.13736 -0.00037 -0.00020 -0.00677 -0.00673 3.13910 D7 3.12963 0.00077 0.00047 0.01414 0.01405 -3.13951 D8 -0.01282 0.00063 0.00040 0.01232 0.01218 -0.00064 D9 2.12392 0.00147 0.00106 0.03470 0.03483 2.15875 D10 -0.04063 0.00082 0.00045 0.01830 0.01763 -0.02300 D11 -2.17818 0.00001 -0.00061 0.00117 -0.00028 -2.17847 D12 -1.00204 0.00063 0.00051 0.01738 0.01748 -0.98456 D13 3.11659 -0.00002 -0.00009 0.00098 0.00028 3.11687 D14 0.97904 -0.00083 -0.00116 -0.01615 -0.01764 0.96141 D15 -0.00395 -0.00001 0.00011 0.00091 0.00095 -0.00300 D16 3.13936 -0.00008 0.00006 -0.00003 -0.00001 3.13935 D17 -3.13579 0.00033 0.00009 0.00310 0.00331 -3.13247 D18 0.00752 0.00026 0.00004 0.00216 0.00235 0.00987 D19 -2.13595 0.00010 -0.00049 -0.00766 -0.00782 -2.14378 D20 0.03147 0.00111 0.00035 0.00684 0.00777 0.03923 D21 2.17628 0.00031 0.00046 0.01076 0.01126 2.18754 D22 0.99668 -0.00026 -0.00047 -0.00977 -0.01013 0.98655 D23 -3.11909 0.00074 0.00036 0.00472 0.00547 -3.11363 D24 -0.97428 -0.00005 0.00048 0.00865 0.00896 -0.96532 D25 0.00443 -0.00006 -0.00010 -0.00208 -0.00206 0.00238 D26 -3.13921 0.00001 -0.00002 -0.00015 -0.00013 -3.13934 D27 -3.13886 0.00000 -0.00005 -0.00115 -0.00110 -3.13996 D28 0.00069 0.00008 0.00003 0.00078 0.00082 0.00151 D29 -0.00014 -0.00001 -0.00003 -0.00028 -0.00031 -0.00046 D30 3.13924 0.00015 0.00011 0.00303 0.00303 -3.14091 D31 -3.13967 -0.00008 -0.00011 -0.00222 -0.00225 3.14126 D32 -0.00029 0.00008 0.00003 0.00109 0.00109 0.00080 D33 -0.00462 0.00016 0.00014 0.00380 0.00377 -0.00085 D34 3.13781 0.00029 0.00022 0.00561 0.00562 -3.13975 D35 3.13916 0.00000 0.00000 0.00051 0.00045 3.13962 D36 -0.00159 0.00013 0.00007 0.00232 0.00231 0.00072 D37 0.05153 -0.00067 -0.00030 -0.01381 -0.01261 0.03892 D38 -1.78831 0.00740 0.00299 0.08076 0.08385 -1.70446 D39 -3.09007 -0.00018 -0.00127 -0.01470 -0.02009 -3.11016 D40 -2.05329 -0.00413 -0.00217 -0.05313 -0.05338 -2.10667 D41 2.39006 0.00393 0.00112 0.04144 0.04308 2.43314 D42 1.08830 -0.00365 -0.00313 -0.05401 -0.06086 1.02744 D43 2.16446 -0.00120 0.00063 -0.00277 -0.00021 2.16424 D44 0.32462 0.00687 0.00392 0.09179 0.09624 0.42086 D45 -0.97714 -0.00072 -0.00033 -0.00366 -0.00770 -0.98484 D46 -0.04812 -0.00002 0.00002 0.00474 0.00362 -0.04450 D47 2.84415 0.00607 0.00155 0.05049 0.05250 2.89665 D48 -3.13793 0.00109 0.71995 0.00240 0.72209 -2.41584 D49 2.06144 0.00078 0.00135 0.02370 0.02417 2.08561 D50 -1.32948 0.00686 0.00289 0.06945 0.07305 -1.25642 D51 -1.02838 0.00189 0.72129 0.02136 0.74265 -0.28573 D52 -2.14046 -0.00408 -0.00177 -0.03379 -0.03633 -2.17679 D53 0.75181 0.00200 -0.00023 0.01196 0.01255 0.76436 D54 1.05291 -0.00297 0.71817 -0.03614 0.68214 1.73505 Item Value Threshold Converged? Maximum Force 0.069064 0.000450 NO RMS Force 0.011052 0.000300 NO Maximum Displacement 0.147010 0.001800 NO RMS Displacement 0.036680 0.001200 NO Predicted change in Energy=-1.721807D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331828 -1.092208 1.038836 2 6 0 -0.915365 -1.080801 1.036914 3 6 0 -0.218757 0.115174 1.059767 4 6 0 -0.946061 1.321618 1.081282 5 6 0 -2.338807 1.310788 1.082434 6 6 0 -3.047121 0.092784 1.061545 7 6 0 -2.882414 -2.483209 1.012061 8 6 0 -0.335577 -2.459298 1.022956 9 1 0 0.869235 0.133752 1.060579 10 1 0 -0.405794 2.267214 1.097195 11 1 0 -2.893595 2.247962 1.098497 12 1 0 -4.135253 0.093521 1.060873 13 1 0 -3.563111 -2.623309 1.894197 14 1 0 0.332299 -2.563849 1.915722 15 16 0 -1.600618 -3.685200 0.948654 16 8 0 -0.536517 -4.737806 0.585793 17 8 0 -2.687579 -4.755518 0.895287 18 1 0 0.376287 -2.558565 0.152625 19 1 0 -3.583604 -2.576195 0.133795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416511 0.000000 3 C 2.433779 1.384248 0.000000 4 C 2.783650 2.403025 1.408880 0.000000 5 C 2.403401 2.783515 2.434054 1.392788 0.000000 6 C 1.384328 2.433576 2.828453 2.434106 1.409141 7 C 1.496244 2.415916 3.721416 4.269773 3.833389 8 C 2.419547 1.495528 2.577384 3.830329 4.269662 9 H 3.427864 2.158818 1.088150 2.169506 3.417224 10 H 3.872819 3.387109 2.160477 1.089172 2.156736 11 H 3.387606 3.872706 3.421264 2.156686 1.089194 12 H 2.158420 3.427432 3.916556 3.417540 2.170120 13 H 2.142888 3.181953 4.402302 4.803355 4.199404 14 H 3.167370 2.128003 2.865918 4.174607 4.779329 15 S 2.695628 2.694486 4.045334 5.051164 5.052001 16 O 4.088860 3.704149 4.886414 6.093427 6.330907 17 O 3.683342 4.082198 5.463129 6.324481 6.079204 18 H 3.204600 2.152700 2.885457 4.203193 4.817486 19 H 2.142022 3.189252 4.407163 4.800761 4.190235 6 7 8 9 10 6 C 0.000000 7 C 2.581727 0.000000 8 C 3.723853 2.546972 0.000000 9 H 3.916570 4.574462 2.859527 0.000000 10 H 3.421407 5.357930 4.727617 2.485699 0.000000 11 H 2.160956 4.731974 5.357934 4.316272 2.487876 12 H 1.088132 2.865576 4.577757 5.004649 4.316842 13 H 2.887336 1.123004 3.347078 5.286018 5.875464 14 H 4.382669 3.340282 1.119831 2.880385 4.955193 15 S 4.047008 1.758352 1.763146 4.549406 6.072965 16 O 5.464803 3.281486 2.328752 5.092508 7.024880 17 O 4.864456 2.283634 3.289504 6.048405 7.386885 18 H 4.424422 3.370971 1.128752 2.883739 4.979158 19 H 2.876105 1.127682 3.369563 5.294385 5.872413 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 4.981031 2.898783 0.000000 14 H 5.850450 5.267960 3.895923 0.000000 15 S 6.074261 4.551450 2.423436 2.434916 0.000000 16 O 7.390510 6.043040 3.917051 2.692516 1.540117 17 O 7.009455 5.063236 2.512109 3.868380 1.526405 18 H 5.889780 5.311541 4.307681 1.763653 2.410627 19 H 4.967821 2.879439 1.761151 4.302292 2.413736 16 17 18 19 16 O 0.000000 17 O 2.173285 0.000000 18 H 2.402069 3.842580 0.000000 19 H 3.763192 2.476324 3.959976 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 -0.801956 -0.708315 0.008214 2 6 0 -0.805097 0.707800 0.041564 3 6 0 -1.996788 1.411908 0.025863 4 6 0 -3.207078 0.692688 -0.027659 5 6 0 -3.204339 -0.699693 -0.061205 6 6 0 -1.990804 -1.415705 -0.042804 7 6 0 0.585567 -1.267706 0.032844 8 6 0 0.575845 1.278169 0.106978 9 1 0 -2.009114 2.499642 0.053303 10 1 0 -4.149246 1.238943 -0.042490 11 1 0 -4.144411 -1.248188 -0.103172 12 1 0 -1.997779 -2.503449 -0.071015 13 1 0 0.680045 -1.971181 0.903094 14 1 0 0.642084 1.922794 1.020264 15 16 0 1.796576 0.006896 0.058340 16 8 0 2.871217 1.072394 -0.227706 17 8 0 2.861939 -1.085799 0.027806 18 1 0 0.720088 2.010844 -0.739462 19 1 0 0.715767 -1.947369 -0.857533 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7550188 0.6477283 0.5292480 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9944392817 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000109 -0.000132 -0.000506 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) = 0.290777966400E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 1.0009 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 0.002969547 -0.010175146 -0.000176602 2 6 -0.002730551 -0.009723114 0.000188825 3 6 0.000961589 0.004657157 -0.000089357 4 6 0.001309031 -0.001434922 -0.000011293 5 6 -0.001396472 -0.001692028 -0.000068082 6 6 -0.000869085 0.004442056 -0.000089931 7 6 -0.016432344 0.039956487 -0.000117462 8 6 0.015158969 0.032351025 0.011062387 9 1 -0.000037808 -0.000057362 -0.000088085 10 1 -0.000079979 0.000217693 -0.000000247 11 1 0.000057278 0.000176370 0.000034830 12 1 0.000033961 -0.000017909 0.000072705 13 1 0.002239272 -0.004074116 -0.005792987 14 1 -0.000697443 -0.004803123 -0.005267441 15 16 0.002243442 -0.118942305 -0.040513383 16 8 -0.005735361 0.044417854 0.009396313 17 8 0.003779047 0.032604198 0.019153328 18 1 -0.003389665 -0.003803912 0.006066431 19 1 0.002616571 -0.004098904 0.006240049 ------------------------------------------------------------------- Cartesian Forces: Max 0.118942305 RMS 0.020129101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036534292 RMS 0.005697822 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.18D-02 DEPred=-1.72D-02 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.29D+00 DXNew= 1.4270D+00 3.8573D+00 Trust test= 1.26D+00 RLast= 1.29D+00 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.01631 0.01672 0.01975 0.02085 Eigenvalues --- 0.02128 0.02134 0.02188 0.02224 0.02240 Eigenvalues --- 0.04185 0.05494 0.05595 0.06573 0.07988 Eigenvalues --- 0.08026 0.09659 0.10516 0.10647 0.11224 Eigenvalues --- 0.13595 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.22000 0.22490 0.22737 0.24078 0.24668 Eigenvalues --- 0.29406 0.33654 0.33657 0.33794 0.33804 Eigenvalues --- 0.35050 0.36681 0.37172 0.37231 0.37239 Eigenvalues --- 0.37698 0.39311 0.41967 0.43633 0.45648 Eigenvalues --- 0.46305 0.47676 0.49642 0.86867 1.05493 Eigenvalues --- 1.11018 RFO step: Lambda=-9.90182570D-03 EMin= 1.23831723D-04 Quartic linear search produced a step of 0.87326. Iteration 1 RMS(Cart)= 0.03573945 RMS(Int)= 0.11916531 Iteration 2 RMS(Cart)= 0.00273920 RMS(Int)= 0.08568636 Iteration 3 RMS(Cart)= 0.00112169 RMS(Int)= 0.05270319 Iteration 4 RMS(Cart)= 0.00107127 RMS(Int)= 0.01981328 Iteration 5 RMS(Cart)= 0.00064966 RMS(Int)= 0.00228731 Iteration 6 RMS(Cart)= 0.00017115 RMS(Int)= 0.00228231 Iteration 7 RMS(Cart)= 0.00000131 RMS(Int)= 0.00228231 Iteration 8 RMS(Cart)= 0.00000001 RMS(Int)= 0.00228231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67682 0.00664 -0.01863 0.02847 0.00966 2.68648 R2 2.61600 0.00356 0.00548 0.01061 0.01611 2.63211 R3 2.82749 -0.00395 -0.04145 0.01255 -0.02894 2.79855 R4 2.61585 0.00391 0.00552 0.01181 0.01734 2.63319 R5 2.82614 -0.00302 -0.04983 0.02077 -0.02919 2.79694 R6 2.66240 -0.00162 0.00007 -0.00546 -0.00542 2.65698 R7 2.05631 -0.00004 -0.00564 0.00237 -0.00327 2.05304 R8 2.63199 0.00015 0.00527 -0.00240 0.00283 2.63482 R9 2.05824 0.00015 -0.00649 0.00374 -0.00274 2.05549 R10 2.66289 -0.00189 0.00072 -0.00692 -0.00622 2.65667 R11 2.05828 0.00012 -0.00625 0.00346 -0.00279 2.05549 R12 2.05627 -0.00003 -0.00563 0.00239 -0.00323 2.05304 R13 2.12217 -0.00540 -0.00090 -0.01726 -0.01816 2.10401 R14 3.32280 0.01965 0.13284 -0.01751 0.11552 3.43832 R15 2.13101 -0.00615 -0.00350 -0.01830 -0.02180 2.10921 R16 2.11617 -0.00417 -0.00426 -0.00971 -0.01398 2.10220 R17 3.33186 0.01529 0.11219 -0.01173 0.10056 3.43242 R18 2.13303 -0.00648 -0.01520 -0.01164 -0.02684 2.10619 R19 2.91040 -0.03653 -0.06990 -0.02377 -0.09366 2.81674 R20 2.88449 -0.02622 -0.00852 -0.02729 -0.03581 2.84868 A1 2.10577 -0.00181 0.00170 -0.00766 -0.00601 2.09976 A2 1.95565 0.00603 0.03047 0.00836 0.03877 1.99442 A3 2.22176 -0.00421 -0.03208 -0.00071 -0.03295 2.18880 A4 2.10616 -0.00203 0.00469 -0.01006 -0.00529 2.10088 A5 1.96087 0.00596 0.03369 0.00457 0.03818 1.99905 A6 2.21609 -0.00393 -0.03839 0.00552 -0.03288 2.18321 A7 2.07181 0.00114 -0.00283 0.00718 0.00435 2.07616 A8 2.11522 -0.00063 0.00320 -0.00521 -0.00202 2.11321 A9 2.09615 -0.00051 -0.00037 -0.00197 -0.00234 2.09382 A10 2.10548 0.00072 -0.00109 0.00179 0.00066 2.10614 A11 2.08012 -0.00018 -0.00091 0.00191 0.00102 2.08115 A12 2.09758 -0.00054 0.00200 -0.00371 -0.00168 2.09590 A13 2.10523 0.00078 -0.00080 0.00202 0.00118 2.10640 A14 2.09747 -0.00054 0.00156 -0.00321 -0.00163 2.09584 A15 2.08049 -0.00025 -0.00076 0.00120 0.00045 2.08094 A16 2.07192 0.00120 -0.00165 0.00673 0.00511 2.07703 A17 2.11446 -0.00062 0.00153 -0.00384 -0.00232 2.11214 A18 2.09680 -0.00058 0.00012 -0.00289 -0.00278 2.09401 A19 1.90178 0.00726 0.03886 0.03972 0.07765 1.97943 A20 1.94755 -0.00866 -0.02231 -0.02579 -0.04679 1.90076 A21 1.89590 0.00473 0.01044 0.04033 0.04988 1.94577 A22 1.96590 -0.00076 0.00162 -0.02629 -0.02358 1.94233 A23 1.79732 -0.00211 -0.04725 0.00999 -0.03963 1.75769 A24 1.94854 0.00055 0.01818 -0.03141 -0.01328 1.93526 A25 1.88581 0.00518 0.01718 0.04031 0.05628 1.94209 A26 1.94241 -0.00771 -0.01493 -0.02840 -0.04220 1.90021 A27 1.91002 0.00632 0.04249 0.02938 0.07121 1.98123 A28 1.97861 -0.00038 0.00901 -0.02864 -0.01937 1.95924 A29 1.80325 -0.00197 -0.03910 0.00350 -0.03853 1.76472 A30 1.93784 -0.00050 -0.01313 -0.01062 -0.02322 1.91461 A31 1.61703 0.00441 -0.02656 0.04182 0.01250 1.62954 A32 2.93810 0.00292 0.04832 0.00607 0.05130 2.98940 A33 1.53227 -0.00561 0.03327 -0.03773 -0.02030 1.51198 A34 1.56020 -0.00604 -0.00385 -0.05468 -0.04367 1.51653 A35 3.13085 0.00168 -0.00936 -0.00755 -0.01206 3.11879 A36 1.57533 0.00697 -0.00143 0.05195 0.05328 1.62861 D1 0.00173 0.00012 0.00223 -0.00179 0.00034 0.00207 D2 3.13286 0.00003 0.00009 0.00092 0.00065 3.13351 D3 -3.14145 -0.00047 -0.01141 -0.00604 -0.01832 3.12342 D4 -0.01032 -0.00056 -0.01355 -0.00332 -0.01801 -0.02833 D5 0.00023 -0.00019 -0.00424 -0.00015 -0.00419 -0.00396 D6 3.13910 -0.00018 -0.00587 0.00188 -0.00378 3.13532 D7 -3.13951 0.00049 0.01227 0.00478 0.01660 -3.12291 D8 -0.00064 0.00050 0.01063 0.00682 0.01701 0.01637 D9 2.15875 -0.00087 0.03042 -0.01226 0.01667 2.17542 D10 -0.02300 0.00089 0.01540 0.01064 0.02541 0.00241 D11 -2.17847 0.00266 -0.00025 0.03942 0.04000 -2.13847 D12 -0.98456 -0.00150 0.01526 -0.01686 -0.00306 -0.98762 D13 3.11687 0.00025 0.00024 0.00605 0.00568 3.12256 D14 0.96141 0.00202 -0.01540 0.03482 0.02027 0.98167 D15 -0.00300 0.00001 0.00083 0.00224 0.00301 0.00001 D16 3.13935 0.00002 -0.00001 0.00296 0.00289 -3.14095 D17 -3.13247 0.00005 0.00289 -0.00087 0.00218 -3.13030 D18 0.00987 0.00005 0.00205 -0.00016 0.00206 0.01193 D19 -2.14378 0.00192 -0.00683 0.02124 0.01576 -2.12801 D20 0.03923 -0.00009 0.00678 -0.00569 0.00113 0.04037 D21 2.18754 -0.00153 0.00984 -0.01790 -0.00919 2.17835 D22 0.98655 0.00184 -0.00884 0.02405 0.01632 1.00287 D23 -3.11363 -0.00016 0.00477 -0.00288 0.00169 -3.11193 D24 -0.96532 -0.00161 0.00782 -0.01509 -0.00862 -0.97395 D25 0.00238 -0.00007 -0.00180 -0.00081 -0.00250 -0.00012 D26 -3.13934 -0.00002 -0.00011 -0.00130 -0.00139 -3.14073 D27 -3.13996 -0.00007 -0.00096 -0.00152 -0.00238 3.14084 D28 0.00151 -0.00002 0.00072 -0.00201 -0.00127 0.00024 D29 -0.00046 0.00000 -0.00027 -0.00109 -0.00138 -0.00183 D30 -3.14091 0.00006 0.00265 -0.00165 0.00090 -3.14001 D31 3.14126 -0.00005 -0.00197 -0.00060 -0.00250 3.13877 D32 0.00080 0.00001 0.00095 -0.00115 -0.00022 0.00059 D33 -0.00085 0.00013 0.00329 0.00156 0.00471 0.00386 D34 -3.13975 0.00013 0.00491 -0.00045 0.00431 -3.13544 D35 3.13962 0.00007 0.00040 0.00211 0.00245 -3.14112 D36 0.00072 0.00006 0.00201 0.00010 0.00204 0.00276 D37 0.03892 -0.00079 -0.01101 -0.01099 -0.02109 0.01783 D38 -1.70446 0.00527 0.07322 0.05245 0.12647 -1.57799 D39 -3.11016 0.00037 -0.01755 -0.01762 -0.03644 3.13658 D40 -2.10667 -0.00324 -0.04661 -0.02422 -0.07020 -2.17687 D41 2.43314 0.00282 0.03762 0.03922 0.07736 2.51050 D42 1.02744 -0.00208 -0.05315 -0.03086 -0.08556 0.94188 D43 2.16424 -0.00046 -0.00019 0.00033 0.00078 2.16503 D44 0.42086 0.00560 0.08404 0.06377 0.14834 0.56921 D45 -0.98484 0.00070 -0.00672 -0.00630 -0.01457 -0.99941 D46 -0.04450 0.00053 0.00316 0.00928 0.01205 -0.03246 D47 2.89665 0.00318 0.04584 0.01289 0.06011 2.95676 D48 -2.41584 0.00079 0.63057 0.18620 0.81682 -1.59903 D49 2.08561 0.00124 0.02111 0.01982 0.04014 2.12575 D50 -1.25642 0.00388 0.06379 0.02344 0.08821 -1.16821 D51 -0.28573 0.00150 0.64852 0.19674 0.84491 0.55918 D52 -2.17679 -0.00182 -0.03173 -0.00104 -0.03332 -2.21011 D53 0.76436 0.00082 0.01096 0.00258 0.01474 0.77910 D54 1.73505 -0.00156 0.59569 0.17588 0.77145 2.50650 Item Value Threshold Converged? Maximum Force 0.036534 0.000450 NO RMS Force 0.005698 0.000300 NO Maximum Displacement 0.151708 0.001800 NO RMS Displacement 0.034910 0.001200 NO Predicted change in Energy=-9.150423D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335725 -1.104353 1.044336 2 6 0 -0.914204 -1.094035 1.030547 3 6 0 -0.218212 0.112974 1.049434 4 6 0 -0.943958 1.316755 1.082271 5 6 0 -2.338144 1.306615 1.095659 6 6 0 -3.047066 0.092782 1.074389 7 6 0 -2.935170 -2.457706 0.996833 8 6 0 -0.289973 -2.435871 1.009449 9 1 0 0.867944 0.134266 1.038586 10 1 0 -0.405376 2.261671 1.096296 11 1 0 -2.889988 2.243647 1.119601 12 1 0 -4.133461 0.098461 1.079347 13 1 0 -3.636924 -2.660489 1.837111 14 1 0 0.385886 -2.580363 1.881142 15 16 0 -1.599840 -3.692228 0.938858 16 8 0 -0.521418 -4.684369 0.666074 17 8 0 -2.686907 -4.736315 0.914621 18 1 0 0.418334 -2.583557 0.161685 19 1 0 -3.619977 -2.571030 0.122774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421625 0.000000 3 C 2.442492 1.393424 0.000000 4 C 2.792887 2.411528 1.406013 0.000000 5 C 2.411516 2.791947 2.433316 1.394288 0.000000 6 C 1.392854 2.441221 2.829036 2.433360 1.405850 7 C 1.480931 2.438245 3.740724 4.268347 3.812653 8 C 2.441159 1.480079 2.550168 3.809882 4.267159 9 H 3.434779 2.164450 1.086420 2.164065 3.414186 10 H 3.880601 3.394701 2.157342 1.087719 2.155858 11 H 3.394404 3.879662 3.418052 2.155819 1.087719 12 H 2.163295 3.433372 3.915390 3.414262 2.164039 13 H 2.177882 3.243073 4.472149 4.862131 4.239634 14 H 3.207182 2.150097 2.882834 4.194545 4.811021 15 S 2.692535 2.688700 4.049775 5.053776 5.055503 16 O 4.031291 3.630099 4.822178 6.030361 6.275104 17 O 3.651205 4.052421 5.443181 6.301240 6.055693 18 H 3.248377 2.179278 2.909393 4.232700 4.858386 19 H 2.156321 3.213529 4.431092 4.816283 4.198301 6 7 8 9 10 6 C 0.000000 7 C 2.554119 0.000000 8 C 3.741639 2.645317 0.000000 9 H 3.915394 4.602580 2.819083 0.000000 10 H 3.418053 5.355583 4.699762 2.480025 0.000000 11 H 2.157067 4.703173 5.354447 4.310233 2.484787 12 H 1.086421 2.824306 4.604360 5.001700 4.310265 13 H 2.917220 1.113394 3.455077 5.361169 5.934590 14 H 4.425123 3.438962 1.112435 2.882966 4.968639 15 S 4.054519 1.819480 1.816361 4.554334 6.074573 16 O 5.419113 3.300549 2.286311 5.028751 6.960318 17 O 4.845143 2.293567 3.323601 6.031160 7.362757 18 H 4.472674 3.458222 1.114546 2.890963 5.002822 19 H 2.886120 1.116146 3.448679 5.319659 5.885270 11 12 13 14 15 11 H 0.000000 12 H 2.479853 0.000000 13 H 5.012313 2.903887 0.000000 14 H 5.880677 5.314459 4.023849 0.000000 15 S 6.077150 4.561611 2.453784 2.463179 0.000000 16 O 7.335749 6.007754 3.895356 2.593537 1.490553 17 O 6.985923 5.049229 2.462230 3.876125 1.507454 18 H 5.929966 5.362291 4.388404 1.719766 2.430262 19 H 4.970681 2.881819 1.716754 4.374800 2.450312 16 17 18 19 16 O 0.000000 17 O 2.180324 0.000000 18 H 2.356046 3.852765 0.000000 19 H 3.789781 2.487186 4.038517 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 -0.784617 -0.713236 0.013200 2 6 0 -0.785850 0.708264 0.032012 3 6 0 -1.988368 1.412029 0.014799 4 6 0 -3.196745 0.694124 -0.021377 5 6 0 -3.195511 -0.700040 -0.039961 6 6 0 -1.986148 -1.416724 -0.025133 7 6 0 0.565923 -1.320845 0.010411 8 6 0 0.559335 1.323453 0.083529 9 1 0 -2.002692 2.498271 0.028280 10 1 0 -4.138150 1.238810 -0.035758 11 1 0 -4.135973 -1.245747 -0.069432 12 1 0 -1.998516 -2.502881 -0.045669 13 1 0 0.727826 -2.043098 0.842147 14 1 0 0.669854 1.978102 0.976128 15 16 0 1.809738 0.006833 0.036973 16 8 0 2.819206 1.084295 -0.167476 17 8 0 2.847392 -1.086637 0.032703 18 1 0 0.747927 2.049988 -0.740360 19 1 0 0.713021 -1.986180 -0.873599 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7001138 0.6549523 0.5311373 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0659944333 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 -0.000312 -0.000409 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) = 0.187494666490E-01 A.U. after 17 cycles NFock= 16 Conv=0.84D-08 -V/T= 1.0005 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 0.003152925 0.000443191 -0.000428066 2 6 -0.002609485 0.001940589 0.000200069 3 6 -0.004270646 0.000964181 0.000067425 4 6 0.001093297 -0.002068666 -0.000079733 5 6 -0.000973297 -0.001946606 -0.000136268 6 6 0.003698325 0.000941095 0.000210549 7 6 0.006325229 0.016790719 -0.002064064 8 6 -0.005995026 0.016441225 0.010168118 9 1 0.000538041 -0.000660568 -0.000058167 10 1 0.000226290 0.000889389 0.000030144 11 1 -0.000242616 0.000908786 0.000078087 12 1 -0.000600303 -0.000609327 0.000119507 13 1 0.003500778 -0.000537864 -0.001297882 14 1 -0.002004078 -0.002252260 -0.001567019 15 16 -0.010295113 -0.068232896 -0.021215555 16 8 0.008357417 0.016094645 0.000121849 17 8 -0.000203031 0.022747485 0.013362466 18 1 -0.002420380 0.000101097 0.000670791 19 1 0.002721673 -0.001954215 0.001817748 ------------------------------------------------------------------- Cartesian Forces: Max 0.068232896 RMS 0.011150790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015823703 RMS 0.002752766 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.03D-02 DEPred=-9.15D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.46D+00 DXNew= 2.4000D+00 4.3788D+00 Trust test= 1.13D+00 RLast= 1.46D+00 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00021 0.01623 0.01679 0.01949 0.02085 Eigenvalues --- 0.02128 0.02134 0.02188 0.02223 0.02240 Eigenvalues --- 0.03574 0.04454 0.05453 0.06563 0.07840 Eigenvalues --- 0.07998 0.08391 0.10269 0.10448 0.11015 Eigenvalues --- 0.13478 0.15999 0.16000 0.16001 0.16006 Eigenvalues --- 0.17757 0.22000 0.22645 0.24080 0.24662 Eigenvalues --- 0.30269 0.33654 0.33661 0.33770 0.33804 Eigenvalues --- 0.34824 0.35357 0.37226 0.37231 0.37247 Eigenvalues --- 0.38025 0.39883 0.41970 0.43467 0.45458 Eigenvalues --- 0.46334 0.47670 0.49622 0.89309 1.03655 Eigenvalues --- 1.11333 RFO step: Lambda=-5.16816323D-03 EMin= 2.05639063D-04 Quartic linear search produced a step of 0.32284. Iteration 1 RMS(Cart)= 0.02511416 RMS(Int)= 0.03772136 Iteration 2 RMS(Cart)= 0.00473398 RMS(Int)= 0.00527914 Iteration 3 RMS(Cart)= 0.00076694 RMS(Int)= 0.00267170 Iteration 4 RMS(Cart)= 0.00006805 RMS(Int)= 0.00267109 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00267109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68648 -0.00454 0.00312 -0.01752 -0.01746 2.66902 R2 2.63211 -0.00133 0.00520 -0.00115 0.00406 2.63617 R3 2.79855 -0.00008 -0.00934 -0.01032 -0.02096 2.77759 R4 2.63319 -0.00167 0.00560 -0.00194 0.00367 2.63686 R5 2.79694 0.00084 -0.00943 -0.00762 -0.01839 2.77855 R6 2.65698 -0.00193 -0.00175 -0.00616 -0.00791 2.64907 R7 2.05304 0.00053 -0.00106 0.00115 0.00009 2.05313 R8 2.63482 -0.00052 0.00092 -0.00010 0.00080 2.63562 R9 2.05549 0.00089 -0.00089 0.00256 0.00168 2.05717 R10 2.65667 -0.00180 -0.00201 -0.00580 -0.00781 2.64886 R11 2.05549 0.00091 -0.00090 0.00267 0.00177 2.05726 R12 2.05304 0.00060 -0.00104 0.00143 0.00039 2.05343 R13 2.10401 -0.00309 -0.00586 -0.01336 -0.01922 2.08479 R14 3.43832 0.00040 0.03729 0.02064 0.06017 3.49849 R15 2.10921 -0.00289 -0.00704 -0.01362 -0.02066 2.08855 R16 2.10220 -0.00215 -0.00451 -0.00992 -0.01444 2.08776 R17 3.43242 0.00333 0.03247 0.01951 0.05419 3.48662 R18 2.10619 -0.00206 -0.00867 -0.01234 -0.02101 2.08518 R19 2.81674 -0.00469 -0.03024 -0.02853 -0.05877 2.75797 R20 2.84868 -0.01582 -0.01156 -0.02733 -0.03889 2.80979 A1 2.09976 -0.00010 -0.00194 -0.00119 -0.00270 2.09707 A2 1.99442 0.00025 0.01252 0.00507 0.01634 2.01077 A3 2.18880 -0.00012 -0.01064 -0.00365 -0.01355 2.17525 A4 2.10088 -0.00017 -0.00171 -0.00158 -0.00283 2.09804 A5 1.99905 -0.00049 0.01233 0.00199 0.01310 2.01215 A6 2.18321 0.00066 -0.01062 -0.00036 -0.01022 2.17299 A7 2.07616 0.00114 0.00140 0.00584 0.00702 2.08318 A8 2.11321 -0.00126 -0.00065 -0.00815 -0.00869 2.10452 A9 2.09382 0.00012 -0.00075 0.00231 0.00166 2.09548 A10 2.10614 -0.00090 0.00021 -0.00413 -0.00416 2.10198 A11 2.08115 0.00070 0.00033 0.00411 0.00456 2.08570 A12 2.09590 0.00020 -0.00054 0.00003 -0.00040 2.09551 A13 2.10640 -0.00096 0.00038 -0.00428 -0.00414 2.10227 A14 2.09584 0.00022 -0.00053 0.00006 -0.00035 2.09549 A15 2.08094 0.00074 0.00015 0.00422 0.00449 2.08543 A16 2.07703 0.00098 0.00165 0.00536 0.00679 2.08382 A17 2.11214 -0.00112 -0.00075 -0.00750 -0.00815 2.10399 A18 2.09401 0.00014 -0.00090 0.00215 0.00136 2.09538 A19 1.97943 -0.00160 0.02507 0.01096 0.03497 2.01440 A20 1.90076 0.00209 -0.01511 0.00380 -0.00695 1.89381 A21 1.94577 0.00237 0.01610 0.02465 0.03822 1.98399 A22 1.94233 -0.00106 -0.00761 -0.02300 -0.03217 1.91016 A23 1.75769 0.00114 -0.01279 0.00555 -0.00900 1.74869 A24 1.93526 -0.00319 -0.00429 -0.02291 -0.02779 1.90746 A25 1.94209 0.00183 0.01817 0.02306 0.03931 1.98140 A26 1.90021 0.00134 -0.01362 0.00493 -0.00437 1.89584 A27 1.98123 -0.00102 0.02299 0.00761 0.02914 2.01037 A28 1.95924 -0.00203 -0.00625 -0.02639 -0.03408 1.92515 A29 1.76472 0.00082 -0.01244 0.00266 -0.01139 1.75333 A30 1.91461 -0.00114 -0.00750 -0.01335 -0.02169 1.89292 A31 1.62954 -0.00322 0.00404 -0.01547 -0.01778 1.61175 A32 2.98940 -0.00058 0.01656 0.00338 0.01838 3.00778 A33 1.51198 0.00317 -0.00655 0.01515 -0.01014 1.50184 A34 1.51653 0.00320 -0.01410 0.00489 0.00143 1.51796 A35 3.11879 -0.01106 -0.00389 -0.08073 -0.08473 3.03406 A36 1.62861 -0.00146 0.01720 0.00761 0.03652 1.66513 D1 0.00207 -0.00034 0.00011 -0.00865 -0.00845 -0.00638 D2 3.13351 -0.00037 0.00021 -0.00313 -0.00268 3.13083 D3 3.12342 0.00066 -0.00591 0.00343 -0.00295 3.12047 D4 -0.02833 0.00063 -0.00581 0.00895 0.00283 -0.02550 D5 -0.00396 0.00042 -0.00135 0.00751 0.00604 0.00208 D6 3.13532 0.00048 -0.00122 0.00949 0.00813 -3.13974 D7 -3.12291 -0.00071 0.00536 -0.00612 -0.00040 -3.12330 D8 0.01637 -0.00065 0.00549 -0.00413 0.00169 0.01806 D9 2.17542 -0.00244 0.00538 -0.02397 -0.01819 2.15723 D10 0.00241 -0.00151 0.00820 -0.00472 0.00439 0.00680 D11 -2.13847 -0.00049 0.01291 0.00530 0.01925 -2.11922 D12 -0.98762 -0.00137 -0.00099 -0.01112 -0.01223 -0.99985 D13 3.12256 -0.00044 0.00183 0.00812 0.01034 3.13290 D14 0.98167 0.00058 0.00654 0.01814 0.02521 1.00689 D15 0.00001 0.00006 0.00097 0.00435 0.00536 0.00537 D16 -3.14095 0.00007 0.00093 0.00441 0.00536 -3.13559 D17 -3.13030 0.00010 0.00070 -0.00180 -0.00112 -3.13142 D18 0.01193 0.00011 0.00067 -0.00174 -0.00113 0.01081 D19 -2.12801 0.00097 0.00509 0.00562 0.01078 -2.11723 D20 0.04037 0.00059 0.00037 -0.00878 -0.00914 0.03123 D21 2.17835 -0.00060 -0.00297 -0.01714 -0.02050 2.15786 D22 1.00287 0.00093 0.00527 0.01143 0.01690 1.01977 D23 -3.11193 0.00055 0.00055 -0.00296 -0.00302 -3.11495 D24 -0.97395 -0.00064 -0.00278 -0.01132 -0.01438 -0.98832 D25 -0.00012 0.00014 -0.00081 0.00085 -0.00002 -0.00013 D26 -3.14073 0.00000 -0.00045 -0.00148 -0.00195 3.14051 D27 3.14084 0.00013 -0.00077 0.00079 -0.00002 3.14083 D28 0.00024 -0.00001 -0.00041 -0.00154 -0.00195 -0.00171 D29 -0.00183 -0.00006 -0.00044 -0.00189 -0.00234 -0.00417 D30 -3.14001 -0.00022 0.00029 -0.00440 -0.00403 3.13914 D31 3.13877 0.00009 -0.00081 0.00046 -0.00039 3.13838 D32 0.00059 -0.00007 -0.00007 -0.00204 -0.00208 -0.00149 D33 0.00386 -0.00023 0.00152 -0.00233 -0.00070 0.00316 D34 -3.13544 -0.00028 0.00139 -0.00428 -0.00277 -3.13821 D35 -3.14112 -0.00007 0.00079 0.00015 0.00098 -3.14014 D36 0.00276 -0.00012 0.00066 -0.00181 -0.00109 0.00167 D37 0.01783 0.00153 -0.00681 -0.00055 -0.00834 0.00949 D38 -1.57799 0.00153 0.04083 0.06734 0.10856 -1.46942 D39 3.13658 -0.00954 -0.01177 -0.08140 -0.08948 3.04710 D40 -2.17687 0.00281 -0.02266 -0.00122 -0.02562 -2.20249 D41 2.51050 0.00281 0.02497 0.06668 0.09128 2.60178 D42 0.94188 -0.00826 -0.02762 -0.08206 -0.10676 0.83512 D43 2.16503 0.00383 0.00025 0.01793 0.01664 2.18166 D44 0.56921 0.00383 0.04789 0.08583 0.13354 0.70275 D45 -0.99941 -0.00725 -0.00470 -0.06291 -0.06451 -1.06392 D46 -0.03246 -0.00119 0.00389 0.00524 0.01008 -0.02238 D47 2.95676 -0.00175 0.01941 0.00840 0.02902 2.98578 D48 -1.59903 -0.00062 0.26370 0.00904 0.27190 -1.32713 D49 2.12575 0.00073 0.01296 0.02023 0.03381 2.15956 D50 -1.16821 0.00017 0.02848 0.02340 0.05275 -1.11546 D51 0.55918 0.00130 0.27278 0.02404 0.29563 0.85481 D52 -2.21011 -0.00005 -0.01076 0.00126 -0.00904 -2.21915 D53 0.77910 -0.00061 0.00476 0.00442 0.00990 0.78901 D54 2.50650 0.00052 0.24906 0.00506 0.25278 2.75928 Item Value Threshold Converged? Maximum Force 0.015824 0.000450 NO RMS Force 0.002753 0.000300 NO Maximum Displacement 0.188608 0.001800 NO RMS Displacement 0.024411 0.001200 NO Predicted change in Energy=-2.124145D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329962 -1.105833 1.030836 2 6 0 -0.917635 -1.094694 1.024492 3 6 0 -0.224953 0.116301 1.051412 4 6 0 -0.944352 1.318794 1.091303 5 6 0 -2.338961 1.307647 1.103875 6 6 0 -3.039997 0.094252 1.071762 7 6 0 -2.945755 -2.439178 0.972412 8 6 0 -0.279225 -2.418870 0.994332 9 1 0 0.861352 0.132056 1.041094 10 1 0 -0.406324 2.264893 1.113390 11 1 0 -2.891551 2.245039 1.137204 12 1 0 -4.126603 0.093150 1.078614 13 1 0 -3.640796 -2.676223 1.795718 14 1 0 0.390445 -2.605239 1.853041 15 16 0 -1.597875 -3.707169 0.919411 16 8 0 -0.531035 -4.675136 0.685109 17 8 0 -2.684958 -4.717130 1.014428 18 1 0 0.419028 -2.584538 0.156147 19 1 0 -3.615020 -2.581268 0.104432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412386 0.000000 3 C 2.434152 1.395364 0.000000 4 C 2.793276 2.414561 1.401826 0.000000 5 C 2.414602 2.792439 2.427156 1.394710 0.000000 6 C 1.395001 2.433156 2.815204 2.427265 1.401718 7 C 1.469837 2.433849 3.733561 4.259355 3.797918 8 C 2.435348 1.470346 2.536394 3.797622 4.259277 9 H 3.423004 2.161015 1.086468 2.161350 3.409979 10 H 3.881880 3.399437 2.157124 1.088607 2.156732 11 H 3.399271 3.881091 3.413155 2.156762 1.088655 12 H 2.160500 3.422189 3.901813 3.410145 2.161320 13 H 2.183908 3.242165 4.474390 4.871055 4.247899 14 H 3.213231 2.163172 2.903120 4.214257 4.829243 15 S 2.704684 2.701628 4.064636 5.071188 5.072634 16 O 4.011931 3.617210 4.815157 6.021879 6.263997 17 O 3.628741 4.030580 5.423565 6.282357 6.035368 18 H 3.241697 2.181817 2.917318 4.239024 4.863518 19 H 2.164833 3.214389 4.434659 4.828754 4.213178 6 7 8 9 10 6 C 0.000000 7 C 2.537127 0.000000 8 C 3.734118 2.666698 0.000000 9 H 3.901653 4.594564 2.794696 0.000000 10 H 3.413159 5.347604 4.687000 2.482181 0.000000 11 H 2.156898 4.687428 5.347589 4.307924 2.485420 12 H 1.086628 2.796133 4.595613 4.988247 4.307917 13 H 2.925851 1.103225 3.465344 5.359592 5.944915 14 H 4.434589 3.454463 1.104796 2.893751 4.990001 15 S 4.068627 1.851322 1.845038 4.560949 6.092861 16 O 5.402911 3.303472 2.291237 5.017426 6.954351 17 O 4.824804 2.293218 3.327155 6.007631 7.345109 18 H 4.469802 3.465428 1.103430 2.891136 5.011438 19 H 2.902547 1.105212 3.456272 5.317646 5.899067 11 12 13 14 15 11 H 0.000000 12 H 2.481817 0.000000 13 H 5.021338 2.901667 0.000000 14 H 5.899925 5.318342 4.032273 0.000000 15 S 6.095065 4.567519 2.450365 2.457506 0.000000 16 O 7.325657 5.984940 3.860015 2.549053 1.459454 17 O 6.966316 5.022077 2.385234 3.823802 1.486876 18 H 5.936938 5.355719 4.379358 1.697262 2.431208 19 H 4.988313 2.891929 1.694145 4.370578 2.449636 16 17 18 19 16 O 0.000000 17 O 2.179357 0.000000 18 H 2.356485 3.862555 0.000000 19 H 3.772589 2.501003 4.034381 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 -0.780210 -0.707018 -0.003950 2 6 0 -0.782735 0.704990 0.028596 3 6 0 -1.989729 1.405136 0.027094 4 6 0 -3.197093 0.693358 -0.000433 5 6 0 -3.194702 -0.701112 -0.026264 6 6 0 -1.985153 -1.409483 -0.030087 7 6 0 0.550736 -1.330296 -0.026957 8 6 0 0.545351 1.334691 0.068378 9 1 0 -1.998638 2.491396 0.046412 10 1 0 -4.140127 1.237189 -0.000638 11 1 0 -4.135931 -1.247826 -0.045263 12 1 0 -1.990751 -2.495845 -0.053452 13 1 0 0.750920 -2.049429 0.785372 14 1 0 0.701571 1.979095 0.952070 15 16 0 1.827782 0.009612 0.007550 16 8 0 2.810552 1.075699 -0.158668 17 8 0 2.826748 -1.086731 0.111952 18 1 0 0.748166 2.054623 -0.742870 19 1 0 0.723081 -1.976341 -0.906967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7050367 0.6558431 0.5318964 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.4612969949 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000099 0.000137 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) = 0.142600674758E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 1.0004 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 -0.002796772 0.004441696 0.000116545 2 6 0.002912899 0.004984086 -0.000065294 3 6 -0.001325699 0.001050460 0.000109709 4 6 0.001886252 -0.000344783 0.000039171 5 6 -0.001838819 -0.000260012 -0.000003719 6 6 0.000951018 0.001264596 0.000202221 7 6 0.014374608 0.002229800 -0.007735150 8 6 -0.012358046 0.002121090 0.008861397 9 1 0.000805032 -0.000374456 0.000044257 10 1 0.000085461 0.000397637 -0.000018140 11 1 -0.000077933 0.000409132 0.000007441 12 1 -0.000779668 -0.000383119 -0.000005048 13 1 0.000995712 0.001002224 0.003392507 14 1 -0.000518735 0.000362761 0.001989549 15 16 -0.017644740 -0.031721157 -0.002139673 16 8 0.022511290 0.000468818 -0.009867425 17 8 -0.007497033 0.011597373 0.010540801 18 1 0.000239035 0.001906378 -0.003498953 19 1 0.000076137 0.000847477 -0.001970196 ------------------------------------------------------------------- Cartesian Forces: Max 0.031721157 RMS 0.007070087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017728618 RMS 0.003258680 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.49D-03 DEPred=-2.12D-03 R= 2.11D+00 TightC=F SS= 1.41D+00 RLast= 5.74D-01 DXNew= 4.0363D+00 1.7212D+00 Trust test= 2.11D+00 RLast= 5.74D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00096 0.01619 0.01685 0.01929 0.02085 Eigenvalues --- 0.02128 0.02134 0.02187 0.02222 0.02240 Eigenvalues --- 0.02404 0.04375 0.05396 0.06522 0.07625 Eigenvalues --- 0.07748 0.09187 0.10507 0.10685 0.11383 Eigenvalues --- 0.15810 0.15999 0.16000 0.16002 0.16277 Eigenvalues --- 0.17436 0.22000 0.22747 0.24092 0.24668 Eigenvalues --- 0.29818 0.33653 0.33654 0.33804 0.33805 Eigenvalues --- 0.35267 0.37008 0.37226 0.37232 0.37394 Eigenvalues --- 0.37799 0.40429 0.41929 0.43631 0.45490 Eigenvalues --- 0.46323 0.47663 0.50569 0.97361 1.10769 Eigenvalues --- 1.14428 RFO step: Lambda=-5.69684604D-03 EMin= 9.63875409D-04 Quartic linear search produced a step of 0.49836. Iteration 1 RMS(Cart)= 0.03778232 RMS(Int)= 0.01818625 Iteration 2 RMS(Cart)= 0.00484102 RMS(Int)= 0.00392194 Iteration 3 RMS(Cart)= 0.00037241 RMS(Int)= 0.00391060 Iteration 4 RMS(Cart)= 0.00000335 RMS(Int)= 0.00391060 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00391060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66902 -0.00044 -0.00870 -0.00424 -0.01920 2.64982 R2 2.63617 0.00069 0.00202 0.00445 0.00646 2.64263 R3 2.77759 0.00386 -0.01045 -0.00003 -0.01314 2.76445 R4 2.63686 0.00031 0.00183 0.00347 0.00529 2.64215 R5 2.77855 0.00399 -0.00917 0.00171 -0.01014 2.76841 R6 2.64907 0.00014 -0.00394 -0.00338 -0.00731 2.64175 R7 2.05313 0.00080 0.00005 0.00300 0.00305 2.05618 R8 2.63562 0.00213 0.00040 0.00587 0.00629 2.64191 R9 2.05717 0.00039 0.00084 0.00220 0.00303 2.06020 R10 2.64886 0.00022 -0.00389 -0.00318 -0.00706 2.64180 R11 2.05726 0.00039 0.00088 0.00224 0.00312 2.06038 R12 2.05343 0.00078 0.00019 0.00305 0.00324 2.05667 R13 2.08479 0.00169 -0.00958 -0.00494 -0.01452 2.07027 R14 3.49849 -0.00276 0.02999 0.01688 0.05131 3.54981 R15 2.08855 0.00139 -0.01030 -0.00717 -0.01747 2.07108 R16 2.08776 0.00117 -0.00719 -0.00442 -0.01161 2.07615 R17 3.48662 0.00013 0.02701 0.01684 0.04824 3.53486 R18 2.08518 0.00252 -0.01047 -0.00377 -0.01423 2.07095 R19 2.75797 0.01773 -0.02929 -0.00628 -0.03556 2.72240 R20 2.80979 -0.00172 -0.01938 -0.02294 -0.04232 2.76746 A1 2.09707 0.00032 -0.00134 -0.00070 -0.00111 2.09595 A2 2.01077 -0.00280 0.00815 -0.00376 0.00170 2.01246 A3 2.17525 0.00249 -0.00675 0.00453 -0.00051 2.17474 A4 2.09804 0.00034 -0.00141 -0.00082 -0.00131 2.09673 A5 2.01215 -0.00298 0.00653 -0.00598 -0.00213 2.01002 A6 2.17299 0.00264 -0.00509 0.00683 0.00343 2.17642 A7 2.08318 -0.00012 0.00350 0.00230 0.00531 2.08849 A8 2.10452 -0.00034 -0.00433 -0.00578 -0.00987 2.09466 A9 2.09548 0.00045 0.00083 0.00348 0.00455 2.10004 A10 2.10198 -0.00013 -0.00207 -0.00129 -0.00382 2.09816 A11 2.08570 0.00019 0.00227 0.00259 0.00509 2.09079 A12 2.09551 -0.00006 -0.00020 -0.00130 -0.00127 2.09424 A13 2.10227 -0.00019 -0.00206 -0.00145 -0.00397 2.09830 A14 2.09549 -0.00005 -0.00017 -0.00130 -0.00125 2.09424 A15 2.08543 0.00024 0.00224 0.00275 0.00522 2.09065 A16 2.08382 -0.00023 0.00338 0.00194 0.00483 2.08865 A17 2.10399 -0.00028 -0.00406 -0.00545 -0.00927 2.09473 A18 2.09538 0.00051 0.00068 0.00351 0.00443 2.09981 A19 2.01440 -0.00486 0.01743 -0.00585 0.01078 2.02518 A20 1.89381 0.00528 -0.00346 0.01564 0.01994 1.91374 A21 1.98399 0.00009 0.01905 0.01268 0.02787 2.01187 A22 1.91016 -0.00095 -0.01603 -0.02558 -0.04549 1.86467 A23 1.74869 0.00209 -0.00449 0.01245 0.00716 1.75585 A24 1.90746 -0.00212 -0.01385 -0.01228 -0.02795 1.87952 A25 1.98140 -0.00002 0.01959 0.01202 0.02907 2.01047 A26 1.89584 0.00454 -0.00218 0.01649 0.02204 1.91788 A27 2.01037 -0.00460 0.01452 -0.00913 0.00360 2.01397 A28 1.92515 -0.00194 -0.01699 -0.02454 -0.04489 1.88026 A29 1.75333 0.00184 -0.00568 0.01018 0.00403 1.75735 A30 1.89292 -0.00023 -0.01081 -0.00821 -0.02122 1.87170 A31 1.61175 -0.00403 -0.00886 -0.02174 -0.04126 1.57049 A32 3.00778 -0.00731 0.00916 -0.06232 -0.05389 2.95389 A33 1.50184 0.00098 -0.00505 -0.00166 -0.02383 1.47801 A34 1.51796 0.00344 0.00071 0.00379 0.00786 1.52582 A35 3.03406 -0.01177 -0.04223 -0.07699 -0.11957 2.91448 A36 1.66513 0.00179 0.01820 0.03502 0.07878 1.74391 D1 -0.00638 -0.00048 -0.00421 -0.00465 -0.00863 -0.01501 D2 3.13083 -0.00009 -0.00133 0.00358 0.00275 3.13358 D3 3.12047 0.00059 -0.00147 0.00068 -0.00149 3.11898 D4 -0.02550 0.00098 0.00141 0.00891 0.00988 -0.01562 D5 0.00208 0.00044 0.00301 0.00296 0.00562 0.00770 D6 -3.13974 0.00043 0.00405 0.00330 0.00698 -3.13276 D7 -3.12330 -0.00068 -0.00020 -0.00282 -0.00223 -3.12553 D8 0.01806 -0.00069 0.00084 -0.00248 -0.00087 0.01719 D9 2.15723 -0.00158 -0.00907 -0.01698 -0.02386 2.13337 D10 0.00680 -0.00102 0.00219 0.00852 0.01277 0.01957 D11 -2.11922 -0.00219 0.00960 0.00447 0.01488 -2.10433 D12 -0.99985 -0.00048 -0.00610 -0.01144 -0.01636 -1.01622 D13 3.13290 0.00007 0.00516 0.01407 0.02026 -3.13002 D14 1.00689 -0.00110 0.01256 0.01002 0.02237 1.02926 D15 0.00537 0.00023 0.00267 0.00388 0.00663 0.01200 D16 -3.13559 0.00019 0.00267 0.00297 0.00570 -3.12989 D17 -3.13142 -0.00018 -0.00056 -0.00512 -0.00588 -3.13730 D18 0.01081 -0.00022 -0.00056 -0.00603 -0.00680 0.00400 D19 -2.11723 -0.00112 0.00537 -0.01029 -0.00603 -2.12326 D20 0.03123 -0.00028 -0.00455 -0.02148 -0.02738 0.00385 D21 2.15786 -0.00029 -0.01021 -0.02589 -0.03568 2.12217 D22 1.01977 -0.00072 0.00842 -0.00168 0.00592 1.02569 D23 -3.11495 0.00012 -0.00150 -0.01287 -0.01543 -3.13039 D24 -0.98832 0.00011 -0.00717 -0.01728 -0.02373 -1.01206 D25 -0.00013 0.00004 -0.00001 -0.00147 -0.00165 -0.00178 D26 3.14051 -0.00003 -0.00097 -0.00053 -0.00154 3.13897 D27 3.14083 0.00007 -0.00001 -0.00057 -0.00072 3.14010 D28 -0.00171 0.00001 -0.00097 0.00037 -0.00062 -0.00233 D29 -0.00417 -0.00006 -0.00116 -0.00019 -0.00132 -0.00549 D30 3.13914 -0.00013 -0.00201 -0.00036 -0.00219 3.13695 D31 3.13838 0.00000 -0.00019 -0.00114 -0.00143 3.13695 D32 -0.00149 -0.00007 -0.00104 -0.00131 -0.00230 -0.00379 D33 0.00316 -0.00018 -0.00035 -0.00055 -0.00065 0.00251 D34 -3.13821 -0.00017 -0.00138 -0.00090 -0.00201 -3.14022 D35 -3.14014 -0.00011 0.00049 -0.00039 0.00021 -3.13993 D36 0.00167 -0.00010 -0.00054 -0.00073 -0.00115 0.00053 D37 0.00949 0.00069 -0.00416 -0.01754 -0.02351 -0.01401 D38 -1.46942 0.00013 0.05410 0.07602 0.12960 -1.33983 D39 3.04710 -0.01068 -0.04459 -0.09103 -0.12697 2.92012 D40 -2.20249 0.00382 -0.01277 -0.00354 -0.01956 -2.22205 D41 2.60178 0.00326 0.04549 0.09001 0.13354 2.73532 D42 0.83512 -0.00755 -0.05321 -0.07704 -0.12303 0.71209 D43 2.18166 0.00289 0.00829 0.00049 0.00577 2.18743 D44 0.70275 0.00233 0.06655 0.09404 0.15887 0.86162 D45 -1.06392 -0.00849 -0.03215 -0.07300 -0.09770 -1.16161 D46 -0.02238 -0.00026 0.00502 0.02188 0.02847 0.00609 D47 2.98578 -0.00753 0.01446 -0.03907 -0.02033 2.96546 D48 -1.32713 -0.00026 0.13550 0.05528 0.18796 -1.13917 D49 2.15956 0.00153 0.01685 0.03190 0.04946 2.20902 D50 -1.11546 -0.00573 0.02629 -0.02906 0.00067 -1.11479 D51 0.85481 0.00153 0.14733 0.06530 0.20896 1.06377 D52 -2.21915 0.00263 -0.00451 0.02782 0.02375 -2.19541 D53 0.78901 -0.00464 0.00494 -0.03314 -0.02504 0.76396 D54 2.75928 0.00263 0.12598 0.06122 0.18324 2.94252 Item Value Threshold Converged? Maximum Force 0.017729 0.000450 NO RMS Force 0.003259 0.000300 NO Maximum Displacement 0.299282 0.001800 NO RMS Displacement 0.036586 0.001200 NO Predicted change in Energy=-3.567644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323049 -1.103315 1.013898 2 6 0 -0.920915 -1.090725 1.023872 3 6 0 -0.230152 0.124255 1.062984 4 6 0 -0.944508 1.325118 1.106636 5 6 0 -2.342487 1.312460 1.109048 6 6 0 -3.035324 0.099184 1.061198 7 6 0 -2.935976 -2.429670 0.942250 8 6 0 -0.285765 -2.410184 0.981617 9 1 0 0.857897 0.132114 1.059637 10 1 0 -0.408059 2.273639 1.139664 11 1 0 -2.895949 2.251056 1.147540 12 1 0 -4.123607 0.087736 1.061716 13 1 0 -3.619694 -2.688135 1.758299 14 1 0 0.381358 -2.635270 1.825012 15 16 0 -1.594895 -3.744822 0.918844 16 8 0 -0.535008 -4.680687 0.642761 17 8 0 -2.695099 -4.677427 1.172801 18 1 0 0.391049 -2.579078 0.136401 19 1 0 -3.583996 -2.599394 0.074833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402226 0.000000 3 C 2.426841 1.398163 0.000000 4 C 2.793969 2.417375 1.397956 0.000000 5 C 2.417727 2.793461 2.424029 1.398039 0.000000 6 C 1.398419 2.426521 2.805285 2.424148 1.397982 7 C 1.462884 2.420725 3.722714 4.253398 3.792570 8 C 2.420635 1.464982 2.536354 3.795003 4.254929 9 H 3.412740 2.158885 1.088082 2.161973 3.411468 10 H 3.884176 3.405198 2.158096 1.090211 2.160281 11 H 3.405566 3.883755 3.411291 2.160361 1.090304 12 H 2.159374 3.412834 3.893627 3.411715 2.162077 13 H 2.178779 3.220949 4.458924 4.866979 4.249417 14 H 3.212259 2.173329 2.927390 4.237765 4.849383 15 S 2.741679 2.740348 4.105247 5.114934 5.115777 16 O 4.016520 3.630703 4.832908 6.037596 6.277119 17 O 3.596936 4.004291 5.398535 6.252959 6.000596 18 H 3.211574 2.173487 2.924458 4.238845 4.854105 19 H 2.170272 3.204490 4.432040 4.840796 4.232440 6 7 8 9 10 6 C 0.000000 7 C 2.533598 0.000000 8 C 3.723350 2.650575 0.000000 9 H 3.893361 4.579300 2.788786 0.000000 10 H 3.411295 5.343262 4.688083 2.489011 0.000000 11 H 2.158109 4.685397 5.344880 4.311497 2.488005 12 H 1.088343 2.786049 4.579852 4.981702 4.311559 13 H 2.931993 1.095541 3.434469 5.337673 5.942769 14 H 4.442338 3.438931 1.098650 2.910550 5.018991 15 S 4.107491 1.878476 1.870567 4.589841 6.138339 16 O 5.410530 3.304758 2.309141 5.027626 6.973212 17 O 4.790013 2.272354 3.313885 5.980658 7.317716 18 H 4.446163 3.426487 1.095898 2.901874 5.019359 19 H 2.925111 1.095969 3.425840 5.306730 5.913280 11 12 13 14 15 11 H 0.000000 12 H 2.488868 0.000000 13 H 5.029159 2.905962 0.000000 14 H 5.922490 5.319031 4.001957 0.000000 15 S 6.139674 4.593832 2.433328 2.440864 0.000000 16 O 7.340158 5.982594 3.837966 2.534004 1.440634 17 O 6.931440 4.975918 2.270456 3.749716 1.464478 18 H 5.929330 5.324492 4.327644 1.689573 2.432107 19 H 5.015075 2.913037 1.686181 4.334563 2.445584 16 17 18 19 16 O 0.000000 17 O 2.224173 0.000000 18 H 2.351753 3.873177 0.000000 19 H 3.735057 2.512746 3.975573 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 -0.783263 -0.698109 -0.032195 2 6 0 -0.786775 0.702619 0.032527 3 6 0 -1.997712 1.401125 0.056624 4 6 0 -3.204138 0.695341 0.030427 5 6 0 -3.200964 -0.701720 -0.021760 6 6 0 -1.991437 -1.401943 -0.054724 7 6 0 0.540640 -1.318469 -0.081855 8 6 0 0.537591 1.328246 0.061115 9 1 0 -1.998140 2.488500 0.095843 10 1 0 -4.149609 1.237739 0.051619 11 1 0 -4.144029 -1.248656 -0.037675 12 1 0 -1.987325 -2.489470 -0.096653 13 1 0 0.765797 -2.035647 0.715121 14 1 0 0.737508 1.960031 0.937421 15 16 0 1.864784 0.011825 -0.006803 16 8 0 2.816835 1.074096 -0.208308 17 8 0 2.780522 -1.104974 0.235850 18 1 0 0.740496 2.036210 -0.750431 19 1 0 0.736251 -1.933419 -0.967699 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7025220 0.6526825 0.5309671 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5803670196 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000617 0.000086 0.000881 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) = 0.872475880050E-02 A.U. after 17 cycles NFock= 16 Conv=0.72D-08 -V/T= 1.0003 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 -0.008516640 0.006419894 -0.000008956 2 6 0.007891259 0.005414464 -0.000185369 3 6 0.001845593 0.000056764 0.000386749 4 6 0.000919460 0.000892833 0.000054534 5 6 -0.000978416 0.000842983 0.000102152 6 6 -0.001674982 0.000393022 0.000123528 7 6 0.015745948 -0.006684944 -0.013319472 8 6 -0.012206699 -0.010907013 0.010712824 9 1 0.000120351 0.000117050 0.000120681 10 1 -0.000351903 -0.000579671 -0.000050581 11 1 0.000385171 -0.000577599 -0.000061909 12 1 -0.000011065 0.000047381 -0.000108110 13 1 -0.002588566 0.002470060 0.006824092 14 1 0.001766180 0.003255258 0.004398598 15 16 -0.018163921 0.009448229 0.006669641 16 8 0.020646726 -0.010856802 -0.017302592 17 8 -0.004611344 -0.005676982 0.012617932 18 1 0.002300020 0.002555234 -0.006190378 19 1 -0.002517171 0.003369839 -0.004783364 ------------------------------------------------------------------- Cartesian Forces: Max 0.020646726 RMS 0.006973718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025558640 RMS 0.004150791 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -5.54D-03 DEPred=-3.57D-03 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 4.0363D+00 1.5544D+00 Trust test= 1.55D+00 RLast= 5.18D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00405 0.00901 0.01630 0.01692 0.01965 Eigenvalues --- 0.02085 0.02128 0.02133 0.02186 0.02222 Eigenvalues --- 0.02240 0.04488 0.05359 0.06448 0.07440 Eigenvalues --- 0.07461 0.09287 0.10694 0.10849 0.11721 Eigenvalues --- 0.13530 0.16000 0.16000 0.16002 0.16144 Eigenvalues --- 0.20116 0.22000 0.22960 0.24113 0.24676 Eigenvalues --- 0.26692 0.33654 0.33697 0.33803 0.33814 Eigenvalues --- 0.35266 0.36744 0.37212 0.37231 0.37345 Eigenvalues --- 0.38101 0.39420 0.41900 0.43563 0.45920 Eigenvalues --- 0.46392 0.47661 0.50364 0.92617 1.09829 Eigenvalues --- 1.16511 RFO step: Lambda=-1.17219602D-02 EMin= 4.04688982D-03 Quartic linear search produced a step of 0.31674. Iteration 1 RMS(Cart)= 0.07091041 RMS(Int)= 0.01990289 Iteration 2 RMS(Cart)= 0.01060755 RMS(Int)= 0.00463758 Iteration 3 RMS(Cart)= 0.00036757 RMS(Int)= 0.00462844 Iteration 4 RMS(Cart)= 0.00000292 RMS(Int)= 0.00462844 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00462844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64982 0.00280 -0.00608 -0.00729 -0.01496 2.63486 R2 2.64263 0.00068 0.00205 0.00689 0.00890 2.65153 R3 2.76445 0.00388 -0.00416 -0.00435 -0.00905 2.75540 R4 2.64215 0.00060 0.00168 0.00534 0.00698 2.64912 R5 2.76841 0.00318 -0.00321 -0.00320 -0.00713 2.76129 R6 2.64175 0.00108 -0.00232 -0.00675 -0.00904 2.63272 R7 2.05618 0.00012 0.00097 0.00456 0.00553 2.06170 R8 2.64191 0.00217 0.00199 0.01042 0.01247 2.65438 R9 2.06020 -0.00068 0.00096 0.00226 0.00322 2.06342 R10 2.64180 0.00103 -0.00224 -0.00652 -0.00873 2.63307 R11 2.06038 -0.00069 0.00099 0.00230 0.00329 2.06367 R12 2.05667 0.00001 0.00103 0.00444 0.00546 2.06213 R13 2.07027 0.00612 -0.00460 -0.00257 -0.00717 2.06311 R14 3.54981 0.00061 0.01625 0.03216 0.04957 3.59937 R15 2.07108 0.00475 -0.00553 -0.01015 -0.01568 2.05540 R16 2.07615 0.00378 -0.00368 -0.00585 -0.00953 2.06662 R17 3.53486 -0.00085 0.01528 0.02835 0.04458 3.57944 R18 2.07095 0.00580 -0.00451 -0.00315 -0.00766 2.06329 R19 2.72240 0.02556 -0.01126 -0.00812 -0.01939 2.70302 R20 2.76746 0.00927 -0.01341 -0.04520 -0.05860 2.70886 A1 2.09595 0.00070 -0.00035 0.00037 0.00024 2.09620 A2 2.01246 -0.00436 0.00054 -0.01341 -0.01400 1.99846 A3 2.17474 0.00367 -0.00016 0.01317 0.01368 2.18843 A4 2.09673 0.00073 -0.00042 0.00063 0.00050 2.09723 A5 2.01002 -0.00363 -0.00067 -0.01609 -0.01802 1.99200 A6 2.17642 0.00290 0.00109 0.01531 0.01708 2.19350 A7 2.08849 -0.00149 0.00168 0.00015 0.00162 2.09012 A8 2.09466 0.00087 -0.00312 -0.00701 -0.01003 2.08462 A9 2.10004 0.00062 0.00144 0.00686 0.00841 2.10844 A10 2.09816 0.00077 -0.00121 -0.00045 -0.00177 2.09639 A11 2.09079 -0.00036 0.00161 0.00380 0.00547 2.09626 A12 2.09424 -0.00041 -0.00040 -0.00335 -0.00370 2.09054 A13 2.09830 0.00075 -0.00126 -0.00062 -0.00197 2.09632 A14 2.09424 -0.00042 -0.00039 -0.00344 -0.00379 2.09045 A15 2.09065 -0.00034 0.00165 0.00406 0.00576 2.09641 A16 2.08865 -0.00147 0.00153 -0.00021 0.00114 2.08978 A17 2.09473 0.00078 -0.00293 -0.00693 -0.00977 2.08495 A18 2.09981 0.00069 0.00140 0.00714 0.00864 2.10845 A19 2.02518 -0.00666 0.00342 -0.03275 -0.02945 1.99573 A20 1.91374 0.00665 0.00631 0.03911 0.04678 1.96052 A21 2.01187 -0.00224 0.00883 0.01261 0.02137 2.03324 A22 1.86467 -0.00005 -0.01441 -0.03783 -0.05112 1.81355 A23 1.75585 0.00235 0.00227 0.02509 0.02677 1.78262 A24 1.87952 -0.00017 -0.00885 -0.01161 -0.02367 1.85585 A25 2.01047 -0.00193 0.00921 0.01562 0.02343 2.03391 A26 1.91788 0.00695 0.00698 0.04139 0.04961 1.96749 A27 2.01397 -0.00684 0.00114 -0.03666 -0.03355 1.98042 A28 1.88026 -0.00110 -0.01422 -0.03202 -0.04598 1.83429 A29 1.75735 0.00235 0.00128 0.02310 0.02377 1.78113 A30 1.87170 0.00035 -0.00672 -0.01692 -0.02531 1.84638 A31 1.57049 -0.00561 -0.01307 -0.05097 -0.06537 1.50512 A32 2.95389 -0.01175 -0.01707 -0.15046 -0.16684 2.78705 A33 1.47801 0.00293 -0.00755 0.03244 0.05701 1.53502 A34 1.52582 0.00280 0.00249 -0.00807 -0.03083 1.49500 A35 2.91448 -0.00812 -0.03787 -0.17487 -0.21260 2.70188 A36 1.74391 0.00323 0.02495 0.08268 0.12201 1.86592 D1 -0.01501 -0.00057 -0.00273 -0.01146 -0.01422 -0.02923 D2 3.13358 0.00039 0.00087 0.01058 0.00965 -3.13995 D3 3.11898 0.00007 -0.00047 0.00786 0.00793 3.12691 D4 -0.01562 0.00103 0.00313 0.02990 0.03180 0.01618 D5 0.00770 0.00033 0.00178 0.00808 0.01026 0.01796 D6 -3.13276 0.00025 0.00221 0.00812 0.01066 -3.12210 D7 -3.12553 -0.00033 -0.00071 -0.01301 -0.01433 -3.13986 D8 0.01719 -0.00041 -0.00028 -0.01298 -0.01393 0.00326 D9 2.13337 0.00044 -0.00756 -0.04558 -0.05429 2.07908 D10 0.01957 0.00002 0.00405 -0.00304 -0.00181 0.01776 D11 -2.10433 -0.00333 0.00471 -0.02707 -0.02441 -2.12875 D12 -1.01622 0.00110 -0.00518 -0.02534 -0.03086 -1.04708 D13 -3.13002 0.00067 0.00642 0.01720 0.02162 -3.10840 D14 1.02926 -0.00268 0.00709 -0.00683 -0.00098 1.02828 D15 0.01200 0.00045 0.00210 0.00854 0.01032 0.02231 D16 -3.12989 0.00039 0.00181 0.00812 0.00955 -3.12034 D17 -3.13730 -0.00063 -0.00186 -0.01586 -0.01666 3.12922 D18 0.00400 -0.00069 -0.00216 -0.01629 -0.01743 -0.01343 D19 -2.12326 -0.00402 -0.00191 -0.04266 -0.04309 -2.16635 D20 0.00385 -0.00144 -0.00867 -0.04140 -0.04692 -0.04308 D21 2.12217 -0.00045 -0.01130 -0.05769 -0.06680 2.05538 D22 1.02569 -0.00300 0.00187 -0.01940 -0.01759 1.00810 D23 -3.13039 -0.00042 -0.00489 -0.01814 -0.02143 3.13137 D24 -1.01206 0.00056 -0.00752 -0.03443 -0.04130 -1.05336 D25 -0.00178 -0.00014 -0.00052 -0.00231 -0.00244 -0.00422 D26 3.13897 -0.00009 -0.00049 -0.00125 -0.00162 3.13735 D27 3.14010 -0.00007 -0.00023 -0.00189 -0.00166 3.13844 D28 -0.00233 -0.00003 -0.00020 -0.00082 -0.00084 -0.00317 D29 -0.00549 -0.00008 -0.00042 -0.00101 -0.00145 -0.00694 D30 3.13695 0.00000 -0.00069 -0.00110 -0.00203 3.13493 D31 3.13695 -0.00013 -0.00045 -0.00208 -0.00228 3.13467 D32 -0.00379 -0.00005 -0.00073 -0.00217 -0.00285 -0.00665 D33 0.00251 -0.00002 -0.00021 -0.00187 -0.00241 0.00011 D34 -3.14022 0.00006 -0.00064 -0.00191 -0.00282 3.14015 D35 -3.13993 -0.00010 0.00007 -0.00178 -0.00183 3.14142 D36 0.00053 -0.00002 -0.00036 -0.00182 -0.00225 -0.00172 D37 -0.01401 -0.00070 -0.00745 -0.01686 -0.01964 -0.03365 D38 -1.33983 -0.00116 0.04105 0.10620 0.14284 -1.19699 D39 2.92012 -0.00836 -0.04022 -0.20015 -0.24026 2.67986 D40 -2.22205 0.00333 -0.00620 0.02396 0.02218 -2.19987 D41 2.73532 0.00286 0.04230 0.14703 0.18465 2.91997 D42 0.71209 -0.00434 -0.03897 -0.15932 -0.19845 0.51364 D43 2.18743 0.00076 0.00183 0.01668 0.02221 2.20964 D44 0.86162 0.00029 0.05032 0.13974 0.18468 1.04630 D45 -1.16161 -0.00691 -0.03094 -0.16660 -0.19842 -1.36003 D46 0.00609 0.00115 0.00902 0.03184 0.03627 0.04235 D47 2.96546 -0.01025 -0.00644 -0.10852 -0.10688 2.85857 D48 -1.13917 -0.00234 0.05953 -0.22653 -0.16334 -1.30250 D49 2.20902 0.00259 0.01567 0.05692 0.06609 2.27511 D50 -1.11479 -0.00881 0.00021 -0.08345 -0.07706 -1.19185 D51 1.06377 -0.00091 0.06618 -0.20146 -0.13351 0.93025 D52 -2.19541 0.00493 0.00752 0.06207 0.06388 -2.13153 D53 0.76396 -0.00647 -0.00793 -0.07829 -0.07927 0.68469 D54 2.94252 0.00144 0.05804 -0.19630 -0.13572 2.80680 Item Value Threshold Converged? Maximum Force 0.025559 0.000450 NO RMS Force 0.004151 0.000300 NO Maximum Displacement 0.561476 0.001800 NO RMS Displacement 0.072742 0.001200 NO Predicted change in Energy=-8.857638D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324137 -1.094517 0.981170 2 6 0 -0.930864 -1.088249 1.034506 3 6 0 -0.233869 0.126397 1.098004 4 6 0 -0.939255 1.327240 1.134607 5 6 0 -2.343517 1.320952 1.102852 6 6 0 -3.035576 0.114034 1.026278 7 6 0 -2.920189 -2.422652 0.898564 8 6 0 -0.324782 -2.416550 0.976052 9 1 0 0.856902 0.118273 1.119145 10 1 0 -0.402266 2.276484 1.188096 11 1 0 -2.890979 2.265202 1.138121 12 1 0 -4.126395 0.095870 1.002296 13 1 0 -3.578610 -2.673168 1.732614 14 1 0 0.346143 -2.683988 1.797217 15 16 0 -1.610912 -3.805889 0.917373 16 8 0 -0.532452 -4.638136 0.481184 17 8 0 -2.609642 -4.673100 1.469921 18 1 0 0.313324 -2.565308 0.102659 19 1 0 -3.557103 -2.616038 0.038351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394307 0.000000 3 C 2.423531 1.401856 0.000000 4 C 2.793985 2.417578 1.393174 0.000000 5 C 2.418610 2.793656 2.424377 1.404636 0.000000 6 C 1.403131 2.423916 2.802653 2.424493 1.393363 7 C 1.458096 2.399276 3.708605 4.247530 3.793265 8 C 2.396918 1.461210 2.547493 3.797194 4.249741 9 H 3.407185 2.158464 1.091006 2.165184 3.418975 10 H 3.885879 3.409462 2.158552 1.091916 2.165355 11 H 3.410814 3.885669 3.411206 2.165413 1.092046 12 H 2.160001 3.408020 3.893823 3.419305 2.165547 13 H 2.151862 3.163840 4.407674 4.829811 4.227890 14 H 3.212902 2.181480 2.953571 4.263948 4.874009 15 S 2.804336 2.803882 4.170342 5.181441 5.182241 16 O 4.002169 3.614774 4.813564 6.014829 6.259166 17 O 3.623072 3.982341 5.368221 6.237525 6.011175 18 H 3.145029 2.144305 2.921542 4.217322 4.812713 19 H 2.173508 3.197435 4.437082 4.858431 4.255096 6 7 8 9 10 6 C 0.000000 7 C 2.542519 0.000000 8 C 3.708744 2.596571 0.000000 9 H 3.893588 4.557563 2.800390 0.000000 10 H 3.411260 5.339068 4.698461 2.499626 0.000000 11 H 2.158921 4.694062 5.341389 4.319291 2.489240 12 H 1.091234 2.794396 4.556886 4.984718 4.319576 13 H 2.926139 1.091749 3.350468 5.276576 5.906328 14 H 4.456377 3.397763 1.093606 2.928024 5.053457 15 S 4.172209 1.904706 1.894159 4.640029 6.207204 16 O 5.398692 3.283879 2.285490 4.996072 6.951880 17 O 4.826479 2.342521 3.249078 5.924292 7.297167 18 H 4.387149 3.333080 1.091844 2.920673 5.013301 19 H 2.949794 1.087669 3.371495 5.303585 5.933943 11 12 13 14 15 11 H 0.000000 12 H 2.500141 0.000000 13 H 5.021330 2.915648 0.000000 14 H 5.950449 5.325702 3.925299 0.000000 15 S 6.208498 4.643123 2.412366 2.421332 0.000000 16 O 7.324636 5.966472 3.834873 2.514471 1.430374 17 O 6.951926 5.026160 2.237775 3.577758 1.433466 18 H 5.888426 5.253791 4.220845 1.699025 2.430121 19 H 5.047744 2.933893 1.695363 4.281769 2.444603 16 17 18 19 16 O 0.000000 17 O 2.300769 0.000000 18 H 2.270514 3.854338 0.000000 19 H 3.665173 2.679288 3.871293 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 -0.798643 -0.694528 -0.084325 2 6 0 -0.790541 0.692766 0.055119 3 6 0 -1.998478 1.400522 0.127022 4 6 0 -3.207865 0.710164 0.085510 5 6 0 -3.216705 -0.689429 -0.033084 6 6 0 -2.016053 -1.391349 -0.117946 7 6 0 0.524441 -1.301864 -0.165791 8 6 0 0.545745 1.283679 0.072310 9 1 0 -1.978506 2.487710 0.215996 10 1 0 -4.152066 1.255339 0.145080 11 1 0 -4.167780 -1.225488 -0.058806 12 1 0 -2.009666 -2.478759 -0.209008 13 1 0 0.742857 -2.013718 0.632629 14 1 0 0.796654 1.899095 0.940804 15 16 0 1.921412 -0.014647 -0.026336 16 8 0 2.778362 1.077557 -0.370863 17 8 0 2.760578 -1.056929 0.487737 18 1 0 0.727325 1.972404 -0.755222 19 1 0 0.735662 -1.887024 -1.057978 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6952256 0.6441760 0.5309300 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.4949208508 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000535 -0.000261 0.001159 Ang= 0.15 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) = -0.187815888916E-02 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 0.9999 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 -0.009608044 0.007884743 -0.000182891 2 6 0.009758089 0.005096598 0.000165454 3 6 0.004809728 -0.002746442 0.000833524 4 6 -0.002448235 0.002569587 0.000011890 5 6 0.002234609 0.002382249 0.000261294 6 6 -0.004345434 -0.003203671 -0.000537349 7 6 0.005978887 -0.027100770 -0.019408838 8 6 -0.006343632 -0.016521532 0.016529214 9 1 -0.001347033 0.000725795 0.000211730 10 1 -0.000870645 -0.001616989 -0.000097825 11 1 0.000914244 -0.001705577 -0.000101513 12 1 0.001553504 0.000756429 -0.000155381 13 1 -0.005880866 0.002457042 0.008499760 14 1 0.004389285 0.005981382 0.005462839 15 16 0.002655003 0.058122598 0.012148152 16 8 0.005162956 -0.024878229 -0.027884229 17 8 -0.006271083 -0.015736280 0.018563658 18 1 0.004650469 0.001784208 -0.007412968 19 1 -0.004991802 0.005748859 -0.006906520 ------------------------------------------------------------------- Cartesian Forces: Max 0.058122598 RMS 0.011903455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026871052 RMS 0.004726052 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.06D-02 DEPred=-8.86D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 6.81D-01 DXNew= 4.0363D+00 2.0432D+00 Trust test= 1.20D+00 RLast= 6.81D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00439 0.01615 0.01673 0.01865 0.02084 Eigenvalues --- 0.02128 0.02132 0.02184 0.02221 0.02241 Eigenvalues --- 0.03345 0.04991 0.06090 0.06982 0.07176 Eigenvalues --- 0.07445 0.09398 0.10260 0.10959 0.11124 Eigenvalues --- 0.12325 0.16000 0.16000 0.16006 0.16094 Eigenvalues --- 0.20243 0.22000 0.22866 0.24127 0.24649 Eigenvalues --- 0.25054 0.33654 0.33695 0.33804 0.33833 Eigenvalues --- 0.35213 0.37050 0.37196 0.37231 0.37393 Eigenvalues --- 0.38157 0.39352 0.41897 0.43562 0.45668 Eigenvalues --- 0.46422 0.47668 0.50320 0.87428 1.10307 Eigenvalues --- 1.13909 RFO step: Lambda=-1.47135960D-02 EMin= 4.39490519D-03 Quartic linear search produced a step of 0.28459. Iteration 1 RMS(Cart)= 0.07526583 RMS(Int)= 0.02078173 Iteration 2 RMS(Cart)= 0.01563539 RMS(Int)= 0.00536864 Iteration 3 RMS(Cart)= 0.00063724 RMS(Int)= 0.00533433 Iteration 4 RMS(Cart)= 0.00001043 RMS(Int)= 0.00533432 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00533432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63486 0.00712 -0.00426 0.01828 0.02016 2.65502 R2 2.65153 -0.00135 0.00253 -0.00301 -0.00045 2.65109 R3 2.75540 0.00470 -0.00257 0.01783 0.01776 2.77316 R4 2.64912 -0.00058 0.00199 -0.00296 -0.00095 2.64818 R5 2.76129 0.00191 -0.00203 0.01355 0.01398 2.77527 R6 2.63272 0.00213 -0.00257 -0.00006 -0.00266 2.63005 R7 2.06170 -0.00135 0.00157 0.00135 0.00292 2.06462 R8 2.65438 -0.00060 0.00355 0.00317 0.00666 2.66103 R9 2.06342 -0.00184 0.00092 -0.00102 -0.00011 2.06332 R10 2.63307 0.00193 -0.00248 -0.00018 -0.00269 2.63038 R11 2.06367 -0.00194 0.00094 -0.00123 -0.00030 2.06337 R12 2.06213 -0.00156 0.00156 0.00079 0.00234 2.06447 R13 2.06311 0.00948 -0.00204 0.01901 0.01698 2.08008 R14 3.59937 -0.00376 0.01411 -0.03478 -0.02477 3.57460 R15 2.05540 0.00736 -0.00446 0.01085 0.00639 2.06179 R16 2.06662 0.00533 -0.00271 0.00775 0.00504 2.07166 R17 3.57944 0.00112 0.01269 -0.02743 -0.01903 3.56041 R18 2.06329 0.00840 -0.00218 0.01930 0.01712 2.08041 R19 2.70302 0.02687 -0.00552 0.04543 0.03991 2.74292 R20 2.70886 0.02104 -0.01668 -0.00990 -0.02658 2.68228 A1 2.09620 0.00048 0.00007 0.00135 0.00043 2.09663 A2 1.99846 -0.00187 -0.00398 -0.01628 -0.01799 1.98047 A3 2.18843 0.00137 0.00389 0.01456 0.01660 2.20503 A4 2.09723 0.00063 0.00014 0.00156 0.00073 2.09796 A5 1.99200 -0.00236 -0.00513 -0.01996 -0.02260 1.96940 A6 2.19350 0.00171 0.00486 0.01773 0.02065 2.21415 A7 2.09012 -0.00231 0.00046 -0.00586 -0.00489 2.08523 A8 2.08462 0.00190 -0.00286 0.00234 -0.00076 2.08386 A9 2.10844 0.00041 0.00239 0.00352 0.00566 2.11410 A10 2.09639 0.00151 -0.00050 0.00417 0.00409 2.10048 A11 2.09626 -0.00080 0.00156 -0.00053 0.00082 2.09708 A12 2.09054 -0.00072 -0.00105 -0.00365 -0.00491 2.08563 A13 2.09632 0.00168 -0.00056 0.00428 0.00414 2.10047 A14 2.09045 -0.00077 -0.00108 -0.00371 -0.00500 2.08545 A15 2.09641 -0.00091 0.00164 -0.00057 0.00086 2.09726 A16 2.08978 -0.00200 0.00032 -0.00575 -0.00492 2.08487 A17 2.08495 0.00174 -0.00278 0.00236 -0.00068 2.08427 A18 2.10845 0.00026 0.00246 0.00340 0.00560 2.11404 A19 1.99573 -0.00697 -0.00838 -0.07181 -0.07673 1.91901 A20 1.96052 0.00200 0.01331 0.02061 0.02582 1.98635 A21 2.03324 -0.00173 0.00608 -0.00891 -0.00255 2.03068 A22 1.81355 0.00348 -0.01455 0.01097 -0.00067 1.81288 A23 1.78262 0.00141 0.00762 0.03229 0.03840 1.82102 A24 1.85585 0.00272 -0.00674 0.02355 0.01866 1.87451 A25 2.03391 -0.00214 0.00667 -0.00961 -0.00319 2.03072 A26 1.96749 0.00184 0.01412 0.02157 0.02743 1.99492 A27 1.98042 -0.00556 -0.00955 -0.06451 -0.06952 1.91090 A28 1.83429 0.00356 -0.01308 0.02172 0.01210 1.84639 A29 1.78113 0.00113 0.00676 0.02995 0.03517 1.81629 A30 1.84638 0.00192 -0.00720 0.00716 0.00172 1.84810 A31 1.50512 0.00040 -0.01860 -0.00634 -0.01442 1.49070 A32 2.78705 -0.00777 -0.04748 -0.13417 -0.18239 2.60465 A33 1.53502 0.00030 0.01622 0.07929 0.13824 1.67326 A34 1.49500 -0.00028 -0.00877 -0.01370 -0.03021 1.46478 A35 2.70188 -0.00756 -0.06050 -0.12586 -0.19503 2.50685 A36 1.86592 0.00477 0.03472 0.02916 0.04811 1.91403 D1 -0.02923 -0.00078 -0.00405 -0.01187 -0.01549 -0.04472 D2 -3.13995 0.00007 0.00275 0.01023 0.01171 -3.12824 D3 3.12691 0.00038 0.00226 0.01414 0.01623 -3.14005 D4 0.01618 0.00123 0.00905 0.03624 0.04344 0.05962 D5 0.01796 0.00057 0.00292 0.00925 0.01202 0.02998 D6 -3.12210 0.00043 0.00303 0.00792 0.01088 -3.11122 D7 -3.13986 -0.00075 -0.00408 -0.02008 -0.02444 3.11888 D8 0.00326 -0.00089 -0.00396 -0.02140 -0.02558 -0.02232 D9 2.07908 -0.00029 -0.01545 -0.05159 -0.06786 2.01122 D10 0.01776 -0.00138 -0.00051 -0.03021 -0.03174 -0.01398 D11 -2.12875 -0.00544 -0.00695 -0.07325 -0.07886 -2.20760 D12 -1.04708 0.00095 -0.00878 -0.02383 -0.03361 -1.08069 D13 -3.10840 -0.00013 0.00615 -0.00246 0.00251 -3.10589 D14 1.02828 -0.00420 -0.00028 -0.04550 -0.04461 0.98367 D15 0.02231 0.00047 0.00294 0.00790 0.01033 0.03264 D16 -3.12034 0.00036 0.00272 0.00749 0.00978 -3.11056 D17 3.12922 -0.00056 -0.00474 -0.01769 -0.02189 3.10733 D18 -0.01343 -0.00067 -0.00496 -0.01810 -0.02245 -0.03587 D19 -2.16635 -0.00527 -0.01226 -0.06677 -0.07600 -2.24235 D20 -0.04308 -0.00053 -0.01335 -0.02639 -0.03788 -0.08096 D21 2.05538 -0.00073 -0.01901 -0.04845 -0.06670 1.98868 D22 1.00810 -0.00434 -0.00501 -0.04285 -0.04612 0.96198 D23 3.13137 0.00040 -0.00610 -0.00247 -0.00800 3.12337 D24 -1.05336 0.00020 -0.01175 -0.02453 -0.03682 -1.09018 D25 -0.00422 -0.00006 -0.00070 -0.00160 -0.00209 -0.00632 D26 3.13735 -0.00011 -0.00046 -0.00152 -0.00186 3.13550 D27 3.13844 0.00005 -0.00047 -0.00119 -0.00153 3.13691 D28 -0.00317 0.00000 -0.00024 -0.00110 -0.00129 -0.00446 D29 -0.00694 -0.00012 -0.00041 -0.00091 -0.00124 -0.00819 D30 3.13493 -0.00010 -0.00058 -0.00107 -0.00173 3.13320 D31 3.13467 -0.00007 -0.00065 -0.00099 -0.00148 3.13319 D32 -0.00665 -0.00005 -0.00081 -0.00116 -0.00196 -0.00861 D33 0.00011 -0.00016 -0.00068 -0.00296 -0.00379 -0.00369 D34 3.14015 -0.00002 -0.00080 -0.00161 -0.00264 3.13751 D35 3.14142 -0.00018 -0.00052 -0.00279 -0.00331 3.13811 D36 -0.00172 -0.00004 -0.00064 -0.00145 -0.00215 -0.00388 D37 -0.03365 0.00083 -0.00559 0.01192 0.00819 -0.02546 D38 -1.19699 -0.00910 0.04065 -0.09234 -0.04980 -1.24680 D39 2.67986 -0.00710 -0.06838 -0.13482 -0.20083 2.47903 D40 -2.19987 0.00591 0.00631 0.08075 0.08795 -2.11191 D41 2.91997 -0.00403 0.05255 -0.02352 0.02996 2.94993 D42 0.51364 -0.00203 -0.05648 -0.06600 -0.12107 0.39257 D43 2.20964 0.00206 0.00632 0.03276 0.03894 2.24858 D44 1.04630 -0.00787 0.05256 -0.07151 -0.01906 1.02724 D45 -1.36003 -0.00587 -0.05647 -0.11399 -0.17009 -1.53012 D46 0.04235 -0.00012 0.01032 0.00766 0.01629 0.05864 D47 2.85857 -0.00866 -0.03042 -0.13015 -0.16277 2.69581 D48 -1.30250 -0.00594 -0.04648 -0.23982 -0.27374 -1.57624 D49 2.27511 0.00102 0.01881 0.02593 0.04081 2.31592 D50 -1.19185 -0.00752 -0.02193 -0.11188 -0.13825 -1.33010 D51 0.93025 -0.00479 -0.03800 -0.22155 -0.24923 0.68103 D52 -2.13153 0.00434 0.01818 0.06995 0.08526 -2.04626 D53 0.68469 -0.00419 -0.02256 -0.06786 -0.09379 0.59090 D54 2.80680 -0.00147 -0.03862 -0.17754 -0.20477 2.60203 Item Value Threshold Converged? Maximum Force 0.026871 0.000450 NO RMS Force 0.004726 0.000300 NO Maximum Displacement 0.458125 0.001800 NO RMS Displacement 0.079890 0.001200 NO Predicted change in Energy=-1.324397D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336336 -1.088421 0.948971 2 6 0 -0.935772 -1.092756 1.060144 3 6 0 -0.231564 0.115814 1.145253 4 6 0 -0.933148 1.317738 1.158190 5 6 0 -2.339057 1.321805 1.078755 6 6 0 -3.041154 0.124253 0.976664 7 6 0 -2.920767 -2.432329 0.872199 8 6 0 -0.362919 -2.443424 0.994242 9 1 0 0.859373 0.097980 1.201861 10 1 0 -0.395982 2.265611 1.229934 11 1 0 -2.875724 2.272510 1.098019 12 1 0 -4.131990 0.112394 0.918078 13 1 0 -3.547556 -2.620442 1.757276 14 1 0 0.326780 -2.719346 1.800467 15 16 0 -1.641597 -3.825082 0.918115 16 8 0 -0.578018 -4.563819 0.262447 17 8 0 -2.417835 -4.709018 1.712351 18 1 0 0.241758 -2.541647 0.079523 19 1 0 -3.582669 -2.624967 0.026523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404975 0.000000 3 C 2.432852 1.401354 0.000000 4 C 2.793262 2.412489 1.391765 0.000000 5 C 2.413719 2.792787 2.429067 1.408158 0.000000 6 C 1.402895 2.433251 2.814656 2.429207 1.391938 7 C 1.467495 2.402079 3.714754 4.253871 3.804546 8 C 2.394255 1.468608 2.567052 3.807674 4.253142 9 H 3.418195 2.158815 1.092550 2.168605 3.426785 10 H 3.885028 3.405706 2.157738 1.091860 2.165448 11 H 3.407200 3.884567 3.412499 2.165367 1.091890 12 H 2.160390 3.418827 3.907037 3.426821 2.168663 13 H 2.113646 3.105033 4.342518 4.764797 4.178776 14 H 3.236842 2.188130 2.962969 4.277614 4.894738 15 S 2.823638 2.825592 4.191712 5.196936 5.196413 16 O 3.954919 3.579467 4.774761 5.959965 6.197434 17 O 3.701097 3.962226 5.327324 6.231628 6.064526 18 H 3.084538 2.108905 2.902053 4.175977 4.752403 19 H 2.182941 3.228328 4.471391 4.883191 4.269751 6 7 8 9 10 6 C 0.000000 7 C 2.561546 0.000000 8 C 3.710285 2.560782 0.000000 9 H 3.907110 4.560767 2.827692 0.000000 10 H 3.412696 5.345386 4.715046 2.505060 0.000000 11 H 2.158032 4.710471 5.344623 4.323229 2.483258 12 H 1.092473 2.818648 4.554547 4.999444 4.323350 13 H 2.898128 1.100732 3.279553 5.207622 5.838152 14 H 4.484159 3.389782 1.096274 2.929046 5.069289 15 S 4.190398 1.891599 1.884089 4.661093 6.224575 16 O 5.343703 3.225449 2.253412 4.967994 6.900021 17 O 4.928516 2.478328 3.141859 5.840199 7.277779 18 H 4.323124 3.262185 1.100905 2.934062 4.983963 19 H 2.958753 1.091051 3.366931 5.341123 5.959943 11 12 13 14 15 11 H 0.000000 12 H 2.505332 0.000000 13 H 4.982666 2.917911 0.000000 14 H 5.972277 5.355183 3.875838 0.000000 15 S 6.223831 4.658946 2.405832 2.423986 0.000000 16 O 7.260374 5.909952 3.850893 2.566369 1.451493 17 O 7.023447 5.178340 2.374961 3.391087 1.419401 18 H 5.825130 5.184282 4.144872 1.732181 2.428471 19 H 5.062920 2.930830 1.731115 4.294133 2.450097 16 17 18 19 16 O 0.000000 17 O 2.346962 0.000000 18 H 2.189674 3.799613 0.000000 19 H 3.583676 2.922691 3.825702 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 -0.810735 -0.702870 -0.122397 2 6 0 -0.785720 0.686089 0.087657 3 6 0 -1.984068 1.405062 0.191743 4 6 0 -3.197581 0.726914 0.124574 5 6 0 -3.223261 -0.669613 -0.054203 6 6 0 -2.035439 -1.385080 -0.175352 7 6 0 0.524684 -1.305502 -0.206267 8 6 0 0.575698 1.236787 0.096670 9 1 0 -1.949336 2.488797 0.325822 10 1 0 -4.137825 1.275349 0.210116 11 1 0 -4.183064 -1.188425 -0.097034 12 1 0 -2.040438 -2.469131 -0.310644 13 1 0 0.678602 -1.996356 0.636727 14 1 0 0.841695 1.862832 0.956396 15 16 0 1.937115 -0.059004 -0.034718 16 8 0 2.710862 1.034019 -0.594582 17 8 0 2.786403 -0.905546 0.724739 18 1 0 0.708389 1.902315 -0.770197 19 1 0 0.728533 -1.909817 -1.091502 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6762166 0.6376415 0.5360825 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2107873850 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.008752 -0.001162 0.000473 Ang= 1.01 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) = -0.176527206809E-01 A.U. after 17 cycles NFock= 16 Conv=0.98D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002168558 0.003922601 0.000054064 2 6 -0.000809319 0.000361825 -0.000355528 3 6 0.004692584 -0.006320907 0.001217171 4 6 -0.006207305 0.004008161 -0.000226956 5 6 0.005991679 0.003903104 0.000619438 6 6 -0.004556839 -0.007738427 -0.001548286 7 6 -0.005598309 -0.036094675 -0.015426592 8 6 -0.001246009 -0.005811067 0.022149285 9 1 -0.002171907 0.000978369 0.000231172 10 1 -0.000739419 -0.001558690 -0.000109115 11 1 0.000755690 -0.001718336 -0.000071837 12 1 0.002321810 0.001172632 -0.000160827 13 1 -0.005405705 -0.000332258 0.004451964 14 1 0.003776698 0.006035387 0.002462753 15 16 0.038860538 0.066450305 0.001855058 16 8 -0.021549554 -0.022698636 -0.028441636 17 8 -0.011254587 -0.009841804 0.021592474 18 1 0.004844155 -0.001130969 -0.003761218 19 1 -0.003872759 0.006413385 -0.004531383 ------------------------------------------------------------------- Cartesian Forces: Max 0.066450305 RMS 0.013904280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024366110 RMS 0.005277930 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.58D-02 DEPred=-1.32D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.01D-01 DXNew= 4.0363D+00 2.1019D+00 Trust test= 1.19D+00 RLast= 7.01D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.01625 0.01679 0.01886 0.02084 Eigenvalues --- 0.02128 0.02131 0.02184 0.02220 0.02240 Eigenvalues --- 0.03491 0.04110 0.05228 0.06192 0.07517 Eigenvalues --- 0.07609 0.10404 0.10951 0.11438 0.12029 Eigenvalues --- 0.14036 0.16000 0.16000 0.16004 0.16182 Eigenvalues --- 0.22000 0.22670 0.23132 0.24189 0.24646 Eigenvalues --- 0.31654 0.33654 0.33709 0.33804 0.33878 Eigenvalues --- 0.35142 0.36097 0.37193 0.37234 0.37282 Eigenvalues --- 0.38392 0.39176 0.41929 0.43891 0.46387 Eigenvalues --- 0.47651 0.48339 0.52046 0.91786 1.11110 Eigenvalues --- 1.14790 RFO step: Lambda=-2.22734419D-02 EMin= 2.75593842D-03 Quartic linear search produced a step of 0.78787. Iteration 1 RMS(Cart)= 0.10137171 RMS(Int)= 0.03712573 Iteration 2 RMS(Cart)= 0.03553462 RMS(Int)= 0.01252458 Iteration 3 RMS(Cart)= 0.00215609 RMS(Int)= 0.01238237 Iteration 4 RMS(Cart)= 0.00006105 RMS(Int)= 0.01238231 Iteration 5 RMS(Cart)= 0.00000236 RMS(Int)= 0.01238231 Iteration 6 RMS(Cart)= 0.00000010 RMS(Int)= 0.01238231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65502 0.00178 0.01588 0.03218 0.06065 2.71567 R2 2.65109 -0.00356 -0.00035 -0.01400 -0.01431 2.63677 R3 2.77316 0.00168 0.01399 0.03671 0.05588 2.82905 R4 2.64818 -0.00230 -0.00075 -0.01216 -0.01281 2.63536 R5 2.77527 -0.00266 0.01101 0.02634 0.04357 2.81883 R6 2.63005 0.00309 -0.00210 0.00568 0.00355 2.63361 R7 2.06462 -0.00217 0.00230 -0.00256 -0.00026 2.06436 R8 2.66103 -0.00484 0.00524 -0.00787 -0.00274 2.65829 R9 2.06332 -0.00172 -0.00008 -0.00322 -0.00331 2.06001 R10 2.63038 0.00296 -0.00212 0.00530 0.00309 2.63347 R11 2.06337 -0.00187 -0.00023 -0.00373 -0.00396 2.05941 R12 2.06447 -0.00232 0.00184 -0.00332 -0.00148 2.06299 R13 2.08008 0.00671 0.01337 0.03452 0.04789 2.12798 R14 3.57460 -0.01373 -0.01951 -0.09236 -0.12125 3.45336 R15 2.06179 0.00473 0.00504 0.02469 0.02972 2.09151 R16 2.07166 0.00267 0.00397 0.01624 0.02021 2.09187 R17 3.56041 0.00157 -0.01499 -0.06805 -0.09276 3.46765 R18 2.08041 0.00589 0.01349 0.03774 0.05123 2.13164 R19 2.74292 0.00861 0.03144 0.08241 0.11385 2.85678 R20 2.68228 0.02437 -0.02094 0.01963 -0.00131 2.68097 A1 2.09663 0.00038 0.00034 0.00097 -0.00051 2.09612 A2 1.98047 0.00320 -0.01417 -0.00846 -0.01759 1.96289 A3 2.20503 -0.00368 0.01308 0.00648 0.01514 2.22017 A4 2.09796 0.00049 0.00058 0.00046 -0.00116 2.09680 A5 1.96940 0.00113 -0.01781 -0.01623 -0.02803 1.94136 A6 2.21415 -0.00164 0.01627 0.01440 0.02579 2.23994 A7 2.08523 -0.00123 -0.00386 -0.00666 -0.00939 2.07584 A8 2.08386 0.00160 -0.00060 0.00700 0.00583 2.08969 A9 2.11410 -0.00037 0.00446 -0.00034 0.00356 2.11765 A10 2.10048 0.00048 0.00322 0.00543 0.00955 2.11003 A11 2.09708 -0.00037 0.00065 -0.00225 -0.00206 2.09502 A12 2.08563 -0.00011 -0.00387 -0.00317 -0.00749 2.07814 A13 2.10047 0.00069 0.00326 0.00567 0.00977 2.11024 A14 2.08545 -0.00015 -0.00394 -0.00304 -0.00740 2.07805 A15 2.09726 -0.00054 0.00068 -0.00263 -0.00237 2.09489 A16 2.08487 -0.00083 -0.00387 -0.00630 -0.00917 2.07570 A17 2.08427 0.00158 -0.00054 0.00778 0.00675 2.09102 A18 2.11404 -0.00075 0.00441 -0.00148 0.00243 2.11647 A19 1.91901 -0.00444 -0.06045 -0.08682 -0.13387 1.78514 A20 1.98635 -0.00517 0.02035 -0.00886 -0.00725 1.97910 A21 2.03068 0.00167 -0.00201 -0.00970 -0.01602 2.01466 A22 1.81288 0.00533 -0.00053 0.03873 0.03606 1.84893 A23 1.82102 -0.00072 0.03025 0.02781 0.05073 1.87174 A24 1.87451 0.00415 0.01470 0.04734 0.07095 1.94546 A25 2.03072 0.00061 -0.00251 -0.01027 -0.01568 2.01504 A26 1.99492 -0.00701 0.02161 -0.00866 -0.00653 1.98840 A27 1.91090 -0.00108 -0.05477 -0.07538 -0.11756 1.79334 A28 1.84639 0.00764 0.00953 0.05159 0.06917 1.91555 A29 1.81629 -0.00153 0.02771 0.02189 0.04301 1.85930 A30 1.84810 0.00206 0.00135 0.02901 0.03048 1.87858 A31 1.49070 0.00796 -0.01136 0.04023 0.05337 1.54407 A32 2.60465 -0.00362 -0.14370 -0.12132 -0.27745 2.32720 A33 1.67326 -0.00635 0.10892 0.06309 0.23858 1.91184 A34 1.46478 0.00296 -0.02381 0.04833 0.07249 1.53727 A35 2.50685 -0.01082 -0.15366 -0.07317 -0.25613 2.25072 A36 1.91403 0.00520 0.03791 -0.01743 -0.02016 1.89387 D1 -0.04472 -0.00077 -0.01221 -0.01332 -0.02234 -0.06706 D2 -3.12824 -0.00046 0.00923 0.00994 0.01897 -3.10927 D3 -3.14005 0.00169 0.01279 0.00871 0.02067 -3.11938 D4 0.05962 0.00201 0.03422 0.03197 0.06198 0.12160 D5 0.02998 0.00089 0.00947 0.00923 0.01618 0.04616 D6 -3.11122 0.00074 0.00857 0.00735 0.01405 -3.09718 D7 3.11888 -0.00170 -0.01926 -0.01631 -0.03476 3.08412 D8 -0.02232 -0.00184 -0.02016 -0.01819 -0.03689 -0.05921 D9 2.01122 -0.00366 -0.05347 -0.03865 -0.08751 1.92371 D10 -0.01398 -0.00418 -0.02501 -0.02379 -0.04500 -0.05897 D11 -2.20760 -0.00683 -0.06213 -0.07470 -0.12611 -2.33371 D12 -1.08069 -0.00116 -0.02648 -0.01478 -0.04020 -1.12088 D13 -3.10589 -0.00168 0.00198 0.00008 0.00232 -3.10357 D14 0.98367 -0.00433 -0.03515 -0.05083 -0.07879 0.90488 D15 0.03264 0.00017 0.00814 0.00965 0.01563 0.04828 D16 -3.11056 0.00007 0.00771 0.00854 0.01473 -3.09582 D17 3.10733 -0.00008 -0.01725 -0.01834 -0.03565 3.07168 D18 -0.03587 -0.00018 -0.01768 -0.01946 -0.03655 -0.07242 D19 -2.24235 -0.00347 -0.05988 -0.08374 -0.13477 -2.37713 D20 -0.08096 0.00159 -0.02984 -0.02734 -0.05577 -0.13673 D21 1.98868 -0.00109 -0.05255 -0.04927 -0.09877 1.88990 D22 0.96198 -0.00323 -0.03634 -0.05794 -0.08789 0.87408 D23 3.12337 0.00184 -0.00630 -0.00154 -0.00889 3.11448 D24 -1.09018 -0.00085 -0.02901 -0.02347 -0.05189 -1.14207 D25 -0.00632 0.00022 -0.00165 -0.00262 -0.00428 -0.01060 D26 3.13550 -0.00001 -0.00146 -0.00253 -0.00355 3.13194 D27 3.13691 0.00033 -0.00120 -0.00149 -0.00337 3.13354 D28 -0.00446 0.00010 -0.00102 -0.00140 -0.00264 -0.00710 D29 -0.00819 -0.00008 -0.00098 -0.00130 -0.00164 -0.00982 D30 3.13320 -0.00029 -0.00136 -0.00128 -0.00218 3.13102 D31 3.13319 0.00015 -0.00117 -0.00140 -0.00236 3.13083 D32 -0.00861 -0.00006 -0.00155 -0.00137 -0.00291 -0.01152 D33 -0.00369 -0.00049 -0.00299 -0.00219 -0.00481 -0.00850 D34 3.13751 -0.00034 -0.00208 -0.00027 -0.00264 3.13487 D35 3.13811 -0.00027 -0.00261 -0.00221 -0.00426 3.13385 D36 -0.00388 -0.00013 -0.00170 -0.00029 -0.00209 -0.00597 D37 -0.02546 0.00389 0.00646 0.00570 0.00932 -0.01613 D38 -1.24680 -0.01924 -0.03924 -0.25236 -0.26874 -1.51554 D39 2.47903 -0.00650 -0.15823 -0.06501 -0.20632 2.27271 D40 -2.11191 0.00861 0.06930 0.09098 0.15184 -1.96007 D41 2.94993 -0.01452 0.02360 -0.16707 -0.12622 2.82371 D42 0.39257 -0.00178 -0.09539 0.02027 -0.06380 0.32877 D43 2.24858 0.00558 0.03068 0.02566 0.04420 2.29278 D44 1.02724 -0.01755 -0.01502 -0.23240 -0.23386 0.79337 D45 -1.53012 -0.00481 -0.13401 -0.04506 -0.17145 -1.70157 D46 0.05864 -0.00298 0.01283 0.01259 0.02730 0.08595 D47 2.69581 -0.01081 -0.12824 -0.14900 -0.28056 2.41525 D48 -1.57624 -0.00298 -0.21567 -0.14785 -0.32959 -1.90584 D49 2.31592 -0.00110 0.03215 0.03472 0.06018 2.37610 D50 -1.33010 -0.00893 -0.10892 -0.12687 -0.24767 -1.57778 D51 0.68103 -0.00110 -0.19636 -0.12572 -0.29671 0.38432 D52 -2.04626 0.00113 0.06718 0.09185 0.15598 -1.89028 D53 0.59090 -0.00670 -0.07390 -0.06974 -0.15188 0.43902 D54 2.60203 0.00113 -0.16133 -0.06859 -0.20092 2.40112 Item Value Threshold Converged? Maximum Force 0.024366 0.000450 NO RMS Force 0.005278 0.000300 NO Maximum Displacement 0.673498 0.001800 NO RMS Displacement 0.122634 0.001200 NO Predicted change in Energy=-2.803217D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350306 -1.089350 0.911048 2 6 0 -0.928031 -1.101683 1.116370 3 6 0 -0.225656 0.098307 1.223755 4 6 0 -0.932392 1.298902 1.187127 5 6 0 -2.330441 1.309647 1.031679 6 6 0 -3.045019 0.120664 0.898470 7 6 0 -2.931647 -2.467640 0.851304 8 6 0 -0.384461 -2.489124 1.048586 9 1 0 0.860778 0.081885 1.336708 10 1 0 -0.402360 2.247079 1.278584 11 1 0 -2.854143 2.265246 1.016994 12 1 0 -4.130664 0.121915 0.783760 13 1 0 -3.518237 -2.521986 1.810994 14 1 0 0.353819 -2.749597 1.831195 15 16 0 -1.675007 -3.790317 0.955756 16 8 0 -0.820295 -4.493088 -0.074263 17 8 0 -2.061435 -4.735259 1.940890 18 1 0 0.173248 -2.490394 0.068088 19 1 0 -3.641930 -2.648353 0.021966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437071 0.000000 3 C 2.454069 1.394575 0.000000 4 C 2.791138 2.401632 1.393645 0.000000 5 C 2.402111 2.790777 2.436054 1.406706 0.000000 6 C 1.395321 2.454231 2.838154 2.436136 1.393573 7 C 1.497067 2.439380 3.747692 4.277457 3.829083 8 C 2.417194 1.491663 2.598212 3.829957 4.268230 9 H 3.444421 2.156205 1.092413 2.172318 3.432831 10 H 3.880894 3.393649 2.156723 1.090109 2.158063 11 H 3.393875 3.880205 3.412817 2.157752 1.089792 12 H 2.157092 3.444515 3.929790 3.431756 2.170938 13 H 2.055824 3.034622 4.248751 4.655641 4.086515 14 H 3.303843 2.206748 2.969063 4.296453 4.931728 15 S 2.784466 2.795089 4.158587 5.148317 5.142470 16 O 3.859690 3.595949 4.808260 5.928813 6.097163 17 O 3.799562 3.894524 5.219936 6.184982 6.118817 18 H 3.006964 2.059183 2.862877 4.102860 4.651590 19 H 2.211164 3.309857 4.545258 4.927476 4.290138 6 7 8 9 10 6 C 0.000000 7 C 2.591215 0.000000 8 C 3.729892 2.554905 0.000000 9 H 3.930497 4.595452 2.871188 0.000000 10 H 3.413176 5.367349 4.741819 2.507382 0.000000 11 H 2.156319 4.736419 5.357645 4.320871 2.465765 12 H 1.091690 2.854470 4.574025 5.022136 4.319887 13 H 2.835531 1.126076 3.225353 5.116724 5.721550 14 H 4.545380 3.440055 1.106969 2.918700 5.083695 15 S 4.144393 1.827438 1.835001 4.644274 6.178512 16 O 5.213667 3.068701 2.338079 5.074172 6.887287 17 O 5.063010 2.662060 2.941695 5.666502 7.207235 18 H 4.226630 3.202237 1.128016 2.949358 4.923442 19 H 2.965134 1.106779 3.419123 5.427442 6.003262 11 12 13 14 15 11 H 0.000000 12 H 2.505548 0.000000 13 H 4.897861 2.901808 0.000000 14 H 6.008543 5.427089 3.878793 0.000000 15 S 6.169599 4.622272 2.395328 2.442464 0.000000 16 O 7.141601 5.743954 3.836448 2.837090 1.511741 17 O 7.105564 5.404887 2.652871 3.128633 1.418707 18 H 5.716785 5.085274 4.082375 1.791184 2.427716 19 H 5.074854 2.914375 1.797746 4.387433 2.458624 16 17 18 19 16 O 0.000000 17 O 2.379058 0.000000 18 H 2.240128 3.679758 0.000000 19 H 3.372526 3.245829 3.818725 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 -0.810573 -0.719000 -0.130618 2 6 0 -0.774123 0.696191 0.116525 3 6 0 -1.961692 1.420783 0.213923 4 6 0 -3.175311 0.741323 0.126126 5 6 0 -3.210970 -0.651126 -0.070430 6 6 0 -2.033983 -1.386934 -0.194271 7 6 0 0.556465 -1.327832 -0.172338 8 6 0 0.625576 1.211580 0.099956 9 1 0 -1.925708 2.502917 0.359033 10 1 0 -4.114362 1.288735 0.208957 11 1 0 -4.176507 -1.153558 -0.124717 12 1 0 -2.054741 -2.468555 -0.340728 13 1 0 0.573664 -1.942803 0.770828 14 1 0 0.880842 1.921295 0.910218 15 16 0 1.901727 -0.103394 0.002442 16 8 0 2.648610 0.765298 -0.983916 17 8 0 2.812515 -0.538178 0.999517 18 1 0 0.663904 1.797093 -0.863437 19 1 0 0.743936 -2.017693 -1.017268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6380803 0.6320010 0.5510196 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7346846405 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999131 0.041662 -0.001482 0.000235 Ang= 4.78 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) = -0.464091193328E-01 A.U. after 17 cycles NFock= 16 Conv=0.79D-08 -V/T= 0.9986 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023195360 -0.009265725 0.002037227 2 6 -0.022806450 -0.012121041 -0.004486454 3 6 0.003109939 -0.010979323 0.001908027 4 6 -0.009932704 0.005996660 -0.000921394 5 6 0.009959324 0.006119667 0.001510132 6 6 -0.003559980 -0.012343460 -0.002499289 7 6 -0.014578534 -0.019955253 0.003758753 8 6 0.005470710 0.010669367 0.019557993 9 1 -0.002011213 0.001144442 0.000282468 10 1 0.000327501 -0.000517401 0.000011769 11 1 -0.000344599 -0.000551665 -0.000134851 12 1 0.001863447 0.001413907 -0.000362598 13 1 -0.005027649 -0.005463156 -0.005707922 14 1 -0.000658221 0.004814782 -0.003664615 15 16 0.077690937 0.031898169 -0.047611426 16 8 -0.051763886 0.010204543 0.004217614 17 8 -0.015758786 0.002354824 0.024736458 18 1 0.002436898 -0.008967120 0.005143234 19 1 0.002387907 0.005547784 0.002224874 ------------------------------------------------------------------- Cartesian Forces: Max 0.077690937 RMS 0.016923016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036883905 RMS 0.008123688 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.88D-02 DEPred=-2.80D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 4.0363D+00 3.1034D+00 Trust test= 1.03D+00 RLast= 1.03D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00721 0.01642 0.01680 0.01886 0.02084 Eigenvalues --- 0.02128 0.02131 0.02184 0.02220 0.02240 Eigenvalues --- 0.02934 0.03580 0.05360 0.06233 0.07804 Eigenvalues --- 0.08065 0.10390 0.10546 0.11480 0.12512 Eigenvalues --- 0.15800 0.16000 0.16000 0.16005 0.17554 Eigenvalues --- 0.22000 0.22913 0.24005 0.24538 0.26473 Eigenvalues --- 0.32753 0.33654 0.33746 0.33805 0.33938 Eigenvalues --- 0.34876 0.35334 0.37193 0.37231 0.37282 Eigenvalues --- 0.38562 0.40613 0.42003 0.44080 0.46647 Eigenvalues --- 0.47675 0.49533 0.53566 1.08023 1.12472 Eigenvalues --- 1.17995 RFO step: Lambda=-1.99320550D-02 EMin= 7.20808455D-03 Quartic linear search produced a step of 0.45219. Iteration 1 RMS(Cart)= 0.10296783 RMS(Int)= 0.02290363 Iteration 2 RMS(Cart)= 0.02442656 RMS(Int)= 0.01031701 Iteration 3 RMS(Cart)= 0.00107413 RMS(Int)= 0.01026897 Iteration 4 RMS(Cart)= 0.00002834 RMS(Int)= 0.01026896 Iteration 5 RMS(Cart)= 0.00000090 RMS(Int)= 0.01026896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71567 -0.01301 0.02743 0.00102 0.03090 2.74657 R2 2.63677 -0.00406 -0.00647 -0.00882 -0.01543 2.62134 R3 2.82905 -0.00978 0.02527 0.00622 0.03324 2.86228 R4 2.63536 -0.00334 -0.00579 -0.00817 -0.01399 2.62138 R5 2.81883 -0.01281 0.01970 -0.00199 0.02131 2.84015 R6 2.63361 0.00500 0.00161 0.00879 0.01054 2.64415 R7 2.06436 -0.00199 -0.00012 -0.00309 -0.00320 2.06116 R8 2.65829 -0.00906 -0.00124 -0.01221 -0.01328 2.64501 R9 2.06001 -0.00029 -0.00150 -0.00076 -0.00226 2.05775 R10 2.63347 0.00512 0.00140 0.00888 0.01032 2.64379 R11 2.05941 -0.00032 -0.00179 -0.00088 -0.00267 2.05674 R12 2.06299 -0.00181 -0.00067 -0.00295 -0.00362 2.05937 R13 2.12798 -0.00198 0.02166 0.01343 0.03509 2.16306 R14 3.45336 -0.01887 -0.05483 -0.05078 -0.10882 3.34454 R15 2.09151 -0.00411 0.01344 0.00246 0.01590 2.10741 R16 2.09187 -0.00416 0.00914 0.00094 0.01008 2.10195 R17 3.46765 -0.00746 -0.04195 -0.03798 -0.08340 3.38425 R18 2.13164 -0.00326 0.02317 0.01321 0.03638 2.16802 R19 2.85678 -0.03688 0.05148 0.01037 0.06185 2.91863 R20 2.68097 0.01990 -0.00059 0.01036 0.00977 2.69074 A1 2.09612 0.00093 -0.00023 -0.00040 -0.00049 2.09563 A2 1.96289 0.00856 -0.00795 0.01751 0.00953 1.97242 A3 2.22017 -0.00969 0.00685 -0.01816 -0.01197 2.20821 A4 2.09680 0.00046 -0.00053 -0.00198 -0.00305 2.09375 A5 1.94136 0.00760 -0.01268 0.01384 0.00253 1.94390 A6 2.23994 -0.00808 0.01166 -0.01348 -0.00335 2.23659 A7 2.07584 0.00146 -0.00424 0.00381 -0.00032 2.07552 A8 2.08969 0.00044 0.00264 0.00177 0.00435 2.09403 A9 2.11765 -0.00189 0.00161 -0.00557 -0.00402 2.11363 A10 2.11003 -0.00212 0.00432 -0.00208 0.00253 2.11256 A11 2.09502 0.00050 -0.00093 -0.00027 -0.00135 2.09367 A12 2.07814 0.00161 -0.00339 0.00235 -0.00119 2.07694 A13 2.11024 -0.00217 0.00442 -0.00241 0.00220 2.11244 A14 2.07805 0.00168 -0.00335 0.00261 -0.00083 2.07722 A15 2.09489 0.00049 -0.00107 -0.00021 -0.00137 2.09352 A16 2.07570 0.00143 -0.00415 0.00336 -0.00091 2.07479 A17 2.09102 0.00071 0.00305 0.00304 0.00615 2.09717 A18 2.11647 -0.00215 0.00110 -0.00639 -0.00524 2.11123 A19 1.78514 0.00287 -0.06053 -0.01721 -0.06527 1.71987 A20 1.97910 -0.01527 -0.00328 -0.04875 -0.05948 1.91962 A21 2.01466 0.00629 -0.00724 0.01375 0.00072 2.01538 A22 1.84893 0.00526 0.01631 0.02997 0.03811 1.88704 A23 1.87174 -0.00425 0.02294 -0.00920 0.00754 1.87928 A24 1.94546 0.00548 0.03208 0.03119 0.06904 2.01450 A25 2.01504 0.00566 -0.00709 0.02375 0.01183 2.02687 A26 1.98840 -0.01685 -0.00295 -0.04827 -0.05983 1.92856 A27 1.79334 0.00719 -0.05316 -0.00564 -0.04852 1.74482 A28 1.91555 0.00957 0.03128 0.03515 0.07210 1.98765 A29 1.85930 -0.00446 0.01945 -0.00857 0.00678 1.86608 A30 1.87858 -0.00121 0.01378 0.00117 0.00892 1.88751 A31 1.54407 0.01602 0.02414 0.06150 0.09789 1.64196 A32 2.32720 -0.01065 -0.12546 -0.14160 -0.29033 2.03687 A33 1.91184 -0.01563 0.10788 0.03280 0.17710 2.08894 A34 1.53727 0.00658 0.03278 0.06031 0.15897 1.69624 A35 2.25072 -0.00921 -0.11582 -0.07639 -0.21427 2.03646 A36 1.89387 0.01452 -0.00912 0.03747 0.01802 1.91189 D1 -0.06706 0.00012 -0.01010 0.00615 -0.00046 -0.06752 D2 -3.10927 0.00070 0.00858 0.02270 0.03211 -3.07716 D3 -3.11938 0.00288 0.00935 0.01872 0.02839 -3.09099 D4 0.12160 0.00345 0.02803 0.03527 0.06095 0.18255 D5 0.04616 0.00036 0.00732 -0.00394 0.00077 0.04694 D6 -3.09718 0.00027 0.00635 -0.00285 0.00154 -3.09564 D7 3.08412 -0.00170 -0.01572 -0.01636 -0.03098 3.05314 D8 -0.05921 -0.00179 -0.01668 -0.01527 -0.03021 -0.08943 D9 1.92371 -0.00397 -0.03957 -0.01825 -0.05080 1.87291 D10 -0.05897 -0.00523 -0.02035 -0.02277 -0.03874 -0.09771 D11 -2.33371 -0.00427 -0.05703 -0.03374 -0.08152 -2.41524 D12 -1.12088 -0.00174 -0.01818 -0.00590 -0.02055 -1.14143 D13 -3.10357 -0.00301 0.00105 -0.01042 -0.00850 -3.11206 D14 0.90488 -0.00205 -0.03563 -0.02140 -0.05127 0.85360 D15 0.04828 -0.00039 0.00707 -0.00289 0.00184 0.05012 D16 -3.09582 -0.00038 0.00666 -0.00007 0.00491 -3.09092 D17 3.07168 0.00003 -0.01612 -0.02070 -0.03640 3.03528 D18 -0.07242 0.00004 -0.01653 -0.01787 -0.03333 -0.10575 D19 -2.37713 -0.00078 -0.06094 -0.05479 -0.10811 -2.48524 D20 -0.13673 0.00232 -0.02522 -0.02754 -0.05039 -0.18712 D21 1.88990 -0.00267 -0.04466 -0.05222 -0.09109 1.79882 D22 0.87408 -0.00088 -0.03974 -0.03757 -0.07228 0.80180 D23 3.11448 0.00223 -0.00402 -0.01032 -0.01456 3.09992 D24 -1.14207 -0.00277 -0.02346 -0.03500 -0.05526 -1.19733 D25 -0.01060 0.00031 -0.00194 -0.00228 -0.00408 -0.01468 D26 3.13194 0.00019 -0.00161 0.00161 0.00055 3.13250 D27 3.13354 0.00030 -0.00152 -0.00516 -0.00719 3.12635 D28 -0.00710 0.00017 -0.00119 -0.00127 -0.00256 -0.00966 D29 -0.00982 0.00020 -0.00074 0.00435 0.00435 -0.00548 D30 3.13102 -0.00009 -0.00099 0.00270 0.00224 3.13326 D31 3.13083 0.00032 -0.00107 0.00049 -0.00024 3.13058 D32 -0.01152 0.00003 -0.00132 -0.00116 -0.00235 -0.01387 D33 -0.00850 -0.00044 -0.00217 -0.00117 -0.00291 -0.01140 D34 3.13487 -0.00035 -0.00120 -0.00228 -0.00369 3.13118 D35 3.13385 -0.00014 -0.00192 0.00049 -0.00078 3.13307 D36 -0.00597 -0.00005 -0.00095 -0.00062 -0.00157 -0.00753 D37 -0.01613 0.00485 0.00422 0.00390 0.00456 -0.01157 D38 -1.51554 -0.02041 -0.12152 -0.15085 -0.24402 -1.75956 D39 2.27271 -0.00237 -0.09330 -0.04327 -0.12053 2.15217 D40 -1.96007 0.00567 0.06866 0.03030 0.08839 -1.87168 D41 2.82371 -0.01959 -0.05708 -0.12446 -0.16019 2.66352 D42 0.32877 -0.00154 -0.02885 -0.01688 -0.03670 0.29206 D43 2.29278 0.00486 0.01999 0.00786 0.01363 2.30641 D44 0.79337 -0.02040 -0.10575 -0.14690 -0.23496 0.55842 D45 -1.70157 -0.00235 -0.07753 -0.03932 -0.11147 -1.81304 D46 0.08595 -0.00429 0.01235 0.01313 0.02682 0.11276 D47 2.41525 -0.01656 -0.12687 -0.13742 -0.25023 2.16503 D48 -1.90584 0.00554 -0.14904 -0.05876 -0.18513 -2.09097 D49 2.37610 -0.00233 0.02721 0.03625 0.05492 2.43102 D50 -1.57778 -0.01460 -0.11200 -0.11430 -0.22212 -1.79990 D51 0.38432 0.00750 -0.13417 -0.03564 -0.15703 0.22729 D52 -1.89028 -0.00327 0.07053 0.04517 0.10963 -1.78066 D53 0.43902 -0.01554 -0.06868 -0.10538 -0.16742 0.27161 D54 2.40112 0.00656 -0.09085 -0.02672 -0.10232 2.29880 Item Value Threshold Converged? Maximum Force 0.036884 0.000450 NO RMS Force 0.008124 0.000300 NO Maximum Displacement 0.738454 0.001800 NO RMS Displacement 0.116511 0.001200 NO Predicted change in Energy=-2.369434D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343097 -1.110594 0.887831 2 6 0 -0.916884 -1.119704 1.167603 3 6 0 -0.228688 0.077693 1.297509 4 6 0 -0.940460 1.279548 1.215334 5 6 0 -2.321595 1.286347 0.988346 6 6 0 -3.032412 0.091782 0.830073 7 6 0 -2.947362 -2.498896 0.847052 8 6 0 -0.353517 -2.511239 1.096355 9 1 0 0.849796 0.071580 1.460298 10 1 0 -0.418542 2.229104 1.323419 11 1 0 -2.843673 2.240020 0.938206 12 1 0 -4.109283 0.098032 0.662993 13 1 0 -3.524539 -2.462171 1.834840 14 1 0 0.430878 -2.761083 1.844368 15 16 0 -1.673260 -3.717891 0.999019 16 8 0 -1.211067 -4.405028 -0.304672 17 8 0 -1.738797 -4.679626 2.046967 18 1 0 0.163637 -2.464040 0.073348 19 1 0 -3.685313 -2.676979 0.030124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453424 0.000000 3 C 2.459795 1.387173 0.000000 4 C 2.790597 2.399842 1.399224 0.000000 5 C 2.399144 2.791850 2.436532 1.399681 0.000000 6 C 1.387155 2.461114 2.842457 2.436284 1.399034 7 C 1.514656 2.475433 3.772654 4.294174 3.839221 8 C 2.442072 1.502940 2.599734 3.837802 4.278628 9 H 3.452509 2.150810 1.090717 2.173525 3.428720 10 H 3.879076 3.389268 2.159927 1.088916 2.150041 11 H 3.388175 3.879805 3.412170 2.149774 1.088380 12 H 2.151915 3.453827 3.932180 3.426733 2.171122 13 H 2.029628 3.007871 4.195506 4.589305 4.026787 14 H 3.366603 2.229035 2.965254 4.313113 4.968961 15 S 2.694261 2.711291 4.072142 5.055510 5.046073 16 O 3.681963 3.612132 4.860745 5.890505 5.941121 17 O 3.800889 3.757907 5.047197 6.069654 6.087131 18 H 2.962924 2.042587 2.848315 4.066647 4.591188 19 H 2.234002 3.373894 4.598124 4.959138 4.299520 6 7 8 9 10 6 C 0.000000 7 C 2.592129 0.000000 8 C 3.744743 2.605827 0.000000 9 H 3.933081 4.626211 2.872520 0.000000 10 H 3.412309 5.382922 4.746224 2.506457 0.000000 11 H 2.159223 4.740927 5.366596 4.314676 2.455559 12 H 1.089773 2.850960 4.593677 5.022833 4.312678 13 H 2.788265 1.144643 3.256247 5.069022 5.649498 14 H 4.600218 3.532123 1.112305 2.889114 5.088700 15 S 4.048388 1.769853 1.790866 4.575879 6.086567 16 O 4.982594 2.823920 2.506931 5.234720 6.876808 17 O 5.091227 2.766949 2.743094 5.442329 7.070865 18 H 4.161681 3.205955 1.147266 2.970491 4.891545 19 H 2.955036 1.115193 3.502167 5.492466 6.034406 11 12 13 14 15 11 H 0.000000 12 H 2.503122 0.000000 13 H 4.835094 2.875725 0.000000 14 H 6.046060 5.493928 3.966706 0.000000 15 S 6.072089 4.539646 2.388025 2.461197 0.000000 16 O 6.954625 5.441836 3.701940 3.164951 1.544471 17 O 7.094476 5.510045 2.854991 2.903333 1.423876 18 H 5.649786 5.016945 4.087236 1.815534 2.408982 19 H 5.070488 2.877666 1.824552 4.499064 2.463861 16 17 18 19 16 O 0.000000 17 O 2.425718 0.000000 18 H 2.408349 3.524662 0.000000 19 H 3.036467 3.444875 3.855078 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 -0.772017 -0.726152 -0.065455 2 6 0 -0.747090 0.719967 0.077928 3 6 0 -1.936090 1.433884 0.107081 4 6 0 -3.146806 0.734190 0.057856 5 6 0 -3.170138 -0.662063 -0.037212 6 6 0 -1.983558 -1.401159 -0.092529 7 6 0 0.606712 -1.350673 -0.008328 8 6 0 0.654999 1.254706 -0.005918 9 1 0 -1.916667 2.522783 0.166953 10 1 0 -4.090237 1.277098 0.088278 11 1 0 -4.130554 -1.173320 -0.065332 12 1 0 -2.002972 -2.488860 -0.156827 13 1 0 0.533162 -1.830544 1.028263 14 1 0 0.896987 2.103277 0.671275 15 16 0 1.841917 -0.084848 0.057508 16 8 0 2.572377 0.241490 -1.263598 17 8 0 2.773096 -0.063517 1.134482 18 1 0 0.644651 1.672638 -1.074303 19 1 0 0.795101 -2.165492 -0.746050 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5844014 0.6431639 0.5733834 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.4283235511 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996508 0.083480 -0.000525 -0.001565 Ang= 9.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675193723205E-01 A.U. after 17 cycles NFock= 16 Conv=0.87D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026247037 -0.014852020 0.004604394 2 6 -0.027485990 -0.016247767 -0.008614899 3 6 0.002317444 -0.008670238 0.002220948 4 6 -0.007820349 0.005032514 -0.001231283 5 6 0.008024219 0.005245182 0.001727134 6 6 -0.002563256 -0.008987467 -0.002254923 7 6 -0.015178398 0.005565853 0.026136175 8 6 0.006409869 0.018625296 0.002589977 9 1 -0.000940907 0.001198501 0.000490847 10 1 0.001238541 0.000047801 0.000304059 11 1 -0.001277830 0.000177672 -0.000386084 12 1 0.000636801 0.001340234 -0.000696229 13 1 -0.005179959 -0.008747323 -0.011948387 14 1 -0.005116458 0.003822110 -0.004845901 15 16 0.065741028 -0.011154122 -0.090780356 16 8 -0.038258048 0.030358849 0.043976999 17 8 -0.015883498 0.005785874 0.024069453 18 1 0.001586389 -0.011658581 0.010558777 19 1 0.007503364 0.003117633 0.004079298 ------------------------------------------------------------------- Cartesian Forces: Max 0.090780356 RMS 0.019756308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062076729 RMS 0.008850603 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -2.11D-02 DEPred=-2.37D-02 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 8.42D-01 DXNew= 5.0454D+00 2.5249D+00 Trust test= 8.91D-01 RLast= 8.42D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01609 0.01651 0.01892 0.02084 0.02126 Eigenvalues --- 0.02131 0.02185 0.02206 0.02240 0.02563 Eigenvalues --- 0.03211 0.03684 0.05897 0.06419 0.07854 Eigenvalues --- 0.08374 0.09783 0.10034 0.11287 0.12120 Eigenvalues --- 0.15868 0.16000 0.16000 0.16009 0.17820 Eigenvalues --- 0.22000 0.22814 0.23960 0.24334 0.25023 Eigenvalues --- 0.30466 0.33654 0.33718 0.33804 0.33915 Eigenvalues --- 0.35213 0.35821 0.37200 0.37230 0.37283 Eigenvalues --- 0.38557 0.42005 0.42684 0.44590 0.46809 Eigenvalues --- 0.47636 0.48109 0.51873 0.91550 1.12009 Eigenvalues --- 1.16671 RFO step: Lambda=-1.97206267D-02 EMin= 1.60923302D-02 Quartic linear search produced a step of 0.16720. Iteration 1 RMS(Cart)= 0.05426647 RMS(Int)= 0.00357522 Iteration 2 RMS(Cart)= 0.00290583 RMS(Int)= 0.00199208 Iteration 3 RMS(Cart)= 0.00001161 RMS(Int)= 0.00199206 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00199206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74657 -0.01847 0.00517 -0.02992 -0.02495 2.72162 R2 2.62134 -0.00093 -0.00258 0.00244 -0.00022 2.62112 R3 2.86228 -0.01361 0.00556 -0.02273 -0.01701 2.84528 R4 2.62138 -0.00095 -0.00234 0.00191 -0.00049 2.62089 R5 2.84015 -0.01363 0.00356 -0.02500 -0.02090 2.81925 R6 2.64415 0.00434 0.00176 0.01042 0.01227 2.65642 R7 2.06116 -0.00086 -0.00054 -0.00250 -0.00304 2.05812 R8 2.64501 -0.00684 -0.00222 -0.00979 -0.01186 2.63315 R9 2.05775 0.00067 -0.00038 0.00078 0.00040 2.05815 R10 2.64379 0.00458 0.00173 0.01096 0.01275 2.65654 R11 2.05674 0.00079 -0.00045 0.00119 0.00074 2.05748 R12 2.05937 -0.00051 -0.00061 -0.00154 -0.00215 2.05723 R13 2.16306 -0.00798 0.00587 -0.01212 -0.00626 2.15680 R14 3.34454 -0.00895 -0.01820 0.00886 -0.00961 3.33492 R15 2.10741 -0.00845 0.00266 -0.01619 -0.01353 2.09387 R16 2.10195 -0.00773 0.00169 -0.01385 -0.01217 2.08979 R17 3.38425 -0.00843 -0.01395 0.00441 -0.00980 3.37444 R18 2.16802 -0.00918 0.00608 -0.01573 -0.00965 2.15837 R19 2.91863 -0.06208 0.01034 -0.07033 -0.05999 2.85864 R20 2.69074 0.01454 0.00163 0.01320 0.01483 2.70557 A1 2.09563 0.00136 -0.00008 0.00067 0.00063 2.09627 A2 1.97242 0.00698 0.00159 0.02975 0.03102 2.00344 A3 2.20821 -0.00843 -0.00200 -0.03006 -0.03177 2.17643 A4 2.09375 0.00055 -0.00051 -0.00105 -0.00162 2.09213 A5 1.94390 0.00884 0.00042 0.03789 0.03814 1.98203 A6 2.23659 -0.00928 -0.00056 -0.03598 -0.03635 2.20024 A7 2.07552 0.00214 -0.00005 0.00849 0.00826 2.08378 A8 2.09403 0.00017 0.00073 0.00204 0.00285 2.09689 A9 2.11363 -0.00231 -0.00067 -0.01053 -0.01112 2.10251 A10 2.11256 -0.00275 0.00042 -0.00675 -0.00631 2.10625 A11 2.09367 0.00026 -0.00023 -0.00271 -0.00295 2.09071 A12 2.07694 0.00249 -0.00020 0.00944 0.00922 2.08617 A13 2.11244 -0.00296 0.00037 -0.00731 -0.00693 2.10551 A14 2.07722 0.00259 -0.00014 0.00959 0.00944 2.08666 A15 2.09352 0.00037 -0.00023 -0.00229 -0.00253 2.09099 A16 2.07479 0.00174 -0.00015 0.00751 0.00715 2.08194 A17 2.09717 0.00048 0.00103 0.00263 0.00376 2.10093 A18 2.11123 -0.00222 -0.00088 -0.01014 -0.01091 2.10032 A19 1.71987 0.00804 -0.01091 0.05939 0.05174 1.77161 A20 1.91962 -0.01304 -0.00995 -0.06148 -0.07217 1.84744 A21 2.01538 0.00491 0.00012 0.01909 0.01726 2.03264 A22 1.88704 0.00384 0.00637 0.02947 0.03548 1.92252 A23 1.87928 -0.00468 0.00126 -0.03573 -0.03575 1.84353 A24 2.01450 0.00229 0.01154 0.00123 0.01373 2.02822 A25 2.02687 0.00381 0.00198 0.02740 0.02851 2.05538 A26 1.92856 -0.01400 -0.01000 -0.06363 -0.07434 1.85422 A27 1.74482 0.01036 -0.00811 0.05791 0.05093 1.79575 A28 1.98765 0.00731 0.01206 0.02034 0.03379 2.02144 A29 1.86608 -0.00420 0.00113 -0.02931 -0.02915 1.83693 A30 1.88751 -0.00303 0.00149 -0.00907 -0.00750 1.88001 A31 1.64196 0.01136 0.01637 0.05511 0.07285 1.71482 A32 2.03687 -0.00792 -0.04854 -0.06364 -0.11897 1.91790 A33 2.08894 -0.02010 0.02961 -0.03533 -0.00215 2.08679 A34 1.69624 0.00741 0.02658 0.03154 0.07174 1.76798 A35 2.03646 -0.00091 -0.03583 -0.02062 -0.05855 1.97791 A36 1.91189 0.01497 0.00301 0.04525 0.04716 1.95905 D1 -0.06752 0.00173 -0.00008 0.03190 0.03255 -0.03497 D2 -3.07716 0.00164 0.00537 0.02842 0.03417 -3.04299 D3 -3.09099 0.00307 0.00475 0.03096 0.03583 -3.05516 D4 0.18255 0.00298 0.01019 0.02747 0.03745 0.22000 D5 0.04694 -0.00077 0.00013 -0.01999 -0.02053 0.02641 D6 -3.09564 -0.00072 0.00026 -0.01702 -0.01723 -3.11286 D7 3.05314 -0.00106 -0.00518 -0.01415 -0.01928 3.03387 D8 -0.08943 -0.00100 -0.00505 -0.01119 -0.01597 -0.10540 D9 1.87291 -0.00053 -0.00849 0.01491 0.00715 1.88007 D10 -0.09771 -0.00434 -0.00648 -0.02555 -0.03007 -0.12778 D11 -2.41524 0.00060 -0.01363 0.01539 0.00360 -2.41164 D12 -1.14143 0.00002 -0.00344 0.01099 0.00768 -1.13375 D13 -3.11206 -0.00379 -0.00142 -0.02947 -0.02954 3.14159 D14 0.85360 0.00114 -0.00857 0.01147 0.00413 0.85773 D15 0.05012 -0.00138 0.00031 -0.02127 -0.02149 0.02862 D16 -3.09092 -0.00122 0.00082 -0.01673 -0.01623 -3.10715 D17 3.03528 0.00042 -0.00609 -0.01033 -0.01666 3.01863 D18 -0.10575 0.00058 -0.00557 -0.00579 -0.01139 -0.11714 D19 -2.48524 0.00241 -0.01808 0.00455 -0.01210 -2.49734 D20 -0.18712 0.00277 -0.00843 -0.00312 -0.01058 -0.19770 D21 1.79882 -0.00060 -0.01523 -0.00790 -0.02314 1.77568 D22 0.80180 0.00120 -0.01209 -0.00334 -0.01420 0.78760 D23 3.09992 0.00156 -0.00243 -0.01102 -0.01268 3.08724 D24 -1.19733 -0.00181 -0.00924 -0.01580 -0.02524 -1.22257 D25 -0.01468 0.00037 -0.00068 0.00062 -0.00011 -0.01480 D26 3.13250 0.00039 0.00009 0.00513 0.00529 3.13778 D27 3.12635 0.00021 -0.00120 -0.00396 -0.00539 3.12095 D28 -0.00966 0.00023 -0.00043 0.00055 0.00001 -0.00965 D29 -0.00548 0.00059 0.00073 0.01105 0.01193 0.00646 D30 3.13326 0.00026 0.00038 0.00739 0.00785 3.14111 D31 3.13058 0.00056 -0.00004 0.00654 0.00651 3.13709 D32 -0.01387 0.00023 -0.00039 0.00288 0.00242 -0.01144 D33 -0.01140 -0.00022 -0.00049 -0.00066 -0.00108 -0.01249 D34 3.13118 -0.00028 -0.00062 -0.00366 -0.00439 3.12678 D35 3.13307 0.00011 -0.00013 0.00302 0.00299 3.13606 D36 -0.00753 0.00005 -0.00026 0.00002 -0.00032 -0.00785 D37 -0.01157 0.00458 0.00076 0.01806 0.01775 0.00619 D38 -1.75956 -0.00846 -0.04080 -0.03614 -0.07115 -1.83071 D39 2.15217 0.00236 -0.02015 0.01634 -0.00207 2.15010 D40 -1.87168 -0.00066 0.01478 -0.03695 -0.02402 -1.89570 D41 2.66352 -0.01371 -0.02678 -0.09115 -0.11293 2.55059 D42 0.29206 -0.00289 -0.00614 -0.03867 -0.04385 0.24822 D43 2.30641 0.00100 0.00228 -0.01365 -0.01385 2.29256 D44 0.55842 -0.01204 -0.03929 -0.06786 -0.10275 0.45566 D45 -1.81304 -0.00123 -0.01864 -0.01538 -0.03368 -1.84671 D46 0.11276 -0.00483 0.00448 -0.01090 -0.00653 0.10623 D47 2.16503 -0.00978 -0.04184 -0.06121 -0.09874 2.06628 D48 -2.09097 0.01221 -0.03095 0.00401 -0.02395 -2.11492 D49 2.43102 -0.00596 0.00918 -0.01349 -0.00631 2.42471 D50 -1.79990 -0.01091 -0.03714 -0.06379 -0.09853 -1.89843 D51 0.22729 0.01108 -0.02626 0.00143 -0.02373 0.20356 D52 -1.78066 -0.00881 0.01833 -0.04396 -0.02757 -1.80823 D53 0.27161 -0.01375 -0.02799 -0.09426 -0.11979 0.15182 D54 2.29880 0.00823 -0.01711 -0.02904 -0.04499 2.25380 Item Value Threshold Converged? Maximum Force 0.062077 0.000450 NO RMS Force 0.008851 0.000300 NO Maximum Displacement 0.346364 0.001800 NO RMS Displacement 0.054328 0.001200 NO Predicted change in Energy=-1.251312D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329679 -1.137886 0.888774 2 6 0 -0.917813 -1.143453 1.173085 3 6 0 -0.238554 0.056478 1.322437 4 6 0 -0.947257 1.266798 1.228102 5 6 0 -2.316454 1.270651 0.969540 6 6 0 -3.017912 0.063479 0.805504 7 6 0 -2.974229 -2.498398 0.865111 8 6 0 -0.299621 -2.499131 1.097652 9 1 0 0.835042 0.058064 1.505603 10 1 0 -0.420943 2.212758 1.347886 11 1 0 -2.847361 2.218715 0.900690 12 1 0 -4.090130 0.071727 0.617325 13 1 0 -3.581347 -2.479529 1.831388 14 1 0 0.494072 -2.744734 1.827498 15 16 0 -1.652740 -3.660240 0.999967 16 8 0 -1.394355 -4.304014 -0.344332 17 8 0 -1.658101 -4.615555 2.066352 18 1 0 0.220838 -2.485603 0.081055 19 1 0 -3.707634 -2.683272 0.055376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440218 0.000000 3 C 2.446910 1.386915 0.000000 4 C 2.794412 2.411058 1.405714 0.000000 5 C 2.409927 2.797414 2.432369 1.393402 0.000000 6 C 1.387039 2.449942 2.827030 2.431908 1.405779 7 C 1.505655 2.481848 3.771002 4.291512 3.827440 8 C 2.453111 1.491883 2.566202 3.823436 4.277298 9 H 3.438929 2.150980 1.089111 2.171321 3.419014 10 H 3.883410 3.397291 2.164130 1.089126 2.150274 11 H 3.396309 3.886069 3.414530 2.150289 1.088774 12 H 2.153146 3.442256 3.915616 3.417439 2.169654 13 H 2.062814 3.051701 4.226656 4.619237 4.050504 14 H 3.381823 2.232885 2.939151 4.304543 4.975787 15 S 2.613977 2.627604 3.989724 4.982514 4.975452 16 O 3.524166 3.538191 4.809146 5.805720 5.801156 17 O 3.732544 3.660798 4.939272 5.984149 6.023607 18 H 2.995644 2.071334 2.866051 4.093980 4.619166 19 H 2.231934 3.376895 4.598498 4.959639 4.290056 6 7 8 9 10 6 C 0.000000 7 C 2.562942 0.000000 8 C 3.747189 2.684699 0.000000 9 H 3.916047 4.632092 2.827212 0.000000 10 H 3.414356 5.380273 4.720088 2.499016 0.000000 11 H 2.164068 4.718953 5.365431 4.312126 2.467291 12 H 1.088637 2.812859 4.605213 5.004652 4.310530 13 H 2.799426 1.141332 3.362809 5.103921 5.677983 14 H 4.611351 3.607767 1.105867 2.841752 5.063991 15 S 3.970843 1.764766 1.785679 4.502278 6.010863 16 O 4.799276 2.686820 2.556436 5.236430 6.802900 17 O 5.033109 2.767224 2.695014 5.326624 6.976576 18 H 4.184752 3.289888 1.142160 2.979400 4.908293 19 H 2.929684 1.108031 3.568586 5.500363 6.036889 11 12 13 14 15 11 H 0.000000 12 H 2.496863 0.000000 13 H 4.845455 2.870839 0.000000 14 H 6.054748 5.514696 4.084041 0.000000 15 S 5.999924 4.473798 2.409329 2.476239 0.000000 16 O 6.797595 5.228680 3.584053 3.273279 1.512728 17 O 7.034228 5.475862 2.883868 2.861620 1.431724 18 H 5.675937 5.041028 4.185727 1.786580 2.394674 19 H 5.048178 2.837624 1.792115 4.560540 2.463597 16 17 18 19 16 O 0.000000 17 O 2.444998 0.000000 18 H 2.469093 3.465330 0.000000 19 H 2.852688 3.460972 3.933526 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 -0.724608 -0.717043 -0.027688 2 6 0 -0.710747 0.721088 0.048569 3 6 0 -1.906498 1.423591 0.062839 4 6 0 -3.121777 0.717558 0.037415 5 6 0 -3.134148 -0.674625 -0.019525 6 6 0 -1.931008 -1.401280 -0.044882 7 6 0 0.628578 -1.368089 0.081957 8 6 0 0.653477 1.311811 -0.076543 9 1 0 -1.900863 2.512396 0.087994 10 1 0 -4.064604 1.262592 0.052018 11 1 0 -4.085960 -1.202965 -0.037971 12 1 0 -1.946319 -2.489379 -0.075480 13 1 0 0.576099 -1.827977 1.125216 14 1 0 0.887897 2.201448 0.537081 15 16 0 1.801290 -0.049559 0.057040 16 8 0 2.484844 0.005746 -1.291308 17 8 0 2.726678 0.093345 1.140123 18 1 0 0.673972 1.678878 -1.157918 19 1 0 0.827337 -2.212850 -0.606959 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5509364 0.6643470 0.5900242 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8461627139 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999417 0.034075 -0.001018 -0.001595 Ang= 3.91 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) = -0.834270318579E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 0.9976 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 0.011138430 -0.006387153 0.004211266 2 6 -0.013415000 -0.005075780 -0.006888456 3 6 0.000592244 -0.000733354 0.001480796 4 6 -0.001410056 0.000282496 -0.000482834 5 6 0.001513363 0.000267097 0.000598830 6 6 -0.000249692 -0.000891684 -0.001042326 7 6 -0.005328292 0.007663152 0.031238082 8 6 -0.001901902 0.009510553 -0.005143497 9 1 -0.000146197 0.000745363 0.000507371 10 1 0.000955018 -0.000172694 0.000406370 11 1 -0.000973829 -0.000107958 -0.000440436 12 1 0.000078011 0.000728394 -0.000646830 13 1 -0.002313742 -0.006921563 -0.010868012 14 1 -0.005044048 0.003018815 -0.000846240 15 16 0.038860691 -0.023692669 -0.074243993 16 8 -0.018366522 0.020315977 0.035391488 17 8 -0.012073330 0.007173130 0.017865961 18 1 0.001721469 -0.007314318 0.008884974 19 1 0.006363386 0.001592196 0.000017486 ------------------------------------------------------------------- Cartesian Forces: Max 0.074243993 RMS 0.014582559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043233974 RMS 0.005775242 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.59D-02 DEPred=-1.25D-02 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 5.0454D+00 1.1448D+00 Trust test= 1.27D+00 RLast= 3.82D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01641 0.01665 0.01858 0.02084 0.02127 Eigenvalues --- 0.02132 0.02187 0.02215 0.02240 0.02989 Eigenvalues --- 0.03667 0.03988 0.05857 0.06463 0.07641 Eigenvalues --- 0.08357 0.09072 0.09719 0.10840 0.11681 Eigenvalues --- 0.15789 0.15902 0.16000 0.16000 0.16251 Eigenvalues --- 0.19623 0.22000 0.22801 0.23939 0.24522 Eigenvalues --- 0.30506 0.33654 0.33709 0.33804 0.33853 Eigenvalues --- 0.35034 0.35332 0.37228 0.37244 0.37252 Eigenvalues --- 0.38388 0.41957 0.43365 0.43557 0.45785 Eigenvalues --- 0.47556 0.47815 0.50978 0.75967 1.12598 Eigenvalues --- 1.17237 RFO step: Lambda=-1.11709390D-02 EMin= 1.64100618D-02 Quartic linear search produced a step of 0.75130. Iteration 1 RMS(Cart)= 0.03759409 RMS(Int)= 0.00182982 Iteration 2 RMS(Cart)= 0.00154690 RMS(Int)= 0.00113270 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00113270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72162 -0.01115 -0.01875 -0.02944 -0.04803 2.67359 R2 2.62112 0.00058 -0.00016 0.00975 0.00952 2.63065 R3 2.84528 -0.00592 -0.01278 -0.01956 -0.03195 2.81333 R4 2.62089 0.00098 -0.00037 0.01014 0.00971 2.63059 R5 2.81925 -0.00331 -0.01570 -0.00624 -0.02167 2.79758 R6 2.65642 -0.00036 0.00922 -0.00930 -0.00003 2.65638 R7 2.05812 -0.00006 -0.00228 0.00220 -0.00009 2.05803 R8 2.63315 -0.00135 -0.00891 0.00674 -0.00205 2.63110 R9 2.05815 0.00036 0.00030 0.00198 0.00228 2.06043 R10 2.65654 -0.00026 0.00958 -0.00896 0.00068 2.65721 R11 2.05748 0.00041 0.00056 0.00228 0.00284 2.06032 R12 2.05723 0.00004 -0.00161 0.00246 0.00085 2.05808 R13 2.15680 -0.00808 -0.00470 -0.03843 -0.04314 2.11367 R14 3.33492 -0.00322 -0.00722 0.04641 0.03887 3.37380 R15 2.09387 -0.00449 -0.01017 -0.01777 -0.02793 2.06594 R16 2.08979 -0.00485 -0.00914 -0.01651 -0.02565 2.06413 R17 3.37444 -0.00501 -0.00737 0.03122 0.02340 3.39784 R18 2.15837 -0.00721 -0.00725 -0.03425 -0.04150 2.11687 R19 2.85864 -0.04323 -0.04507 -0.08729 -0.13236 2.72629 R20 2.70557 0.00857 0.01114 -0.00318 0.00796 2.71353 A1 2.09627 0.00092 0.00048 0.00003 0.00003 2.09630 A2 2.00344 0.00092 0.02330 0.00354 0.02738 2.03082 A3 2.17643 -0.00185 -0.02387 -0.00072 -0.02489 2.15155 A4 2.09213 0.00061 -0.00122 0.00184 0.00014 2.09226 A5 1.98203 0.00283 0.02865 0.01283 0.04155 2.02359 A6 2.20024 -0.00323 -0.02731 -0.00998 -0.03752 2.16271 A7 2.08378 0.00044 0.00620 0.00217 0.00812 2.09190 A8 2.09689 0.00056 0.00214 0.00015 0.00241 2.09930 A9 2.10251 -0.00100 -0.00836 -0.00231 -0.01056 2.09195 A10 2.10625 -0.00115 -0.00474 -0.00329 -0.00809 2.09817 A11 2.09071 -0.00042 -0.00222 -0.00427 -0.00646 2.08425 A12 2.08617 0.00157 0.00693 0.00757 0.01452 2.10069 A13 2.10551 -0.00116 -0.00521 -0.00277 -0.00803 2.09748 A14 2.08666 0.00157 0.00709 0.00716 0.01427 2.10094 A15 2.09099 -0.00041 -0.00190 -0.00440 -0.00628 2.08471 A16 2.08194 0.00038 0.00537 0.00283 0.00798 2.08992 A17 2.10093 0.00054 0.00282 -0.00152 0.00141 2.10234 A18 2.10032 -0.00092 -0.00820 -0.00130 -0.00940 2.09092 A19 1.77161 0.00485 0.03887 0.06245 0.10291 1.87453 A20 1.84744 -0.00138 -0.05422 0.01194 -0.04332 1.80412 A21 2.03264 -0.00007 0.01297 -0.00352 0.00525 2.03789 A22 1.92252 0.00195 0.02665 0.00176 0.02905 1.95157 A23 1.84353 -0.00167 -0.02686 -0.00687 -0.03487 1.80866 A24 2.02822 -0.00245 0.01031 -0.05051 -0.04028 1.98794 A25 2.05538 -0.00156 0.02142 -0.01038 0.00960 2.06499 A26 1.85422 -0.00259 -0.05585 0.00792 -0.04830 1.80592 A27 1.79575 0.00612 0.03826 0.05270 0.09129 1.88704 A28 2.02144 0.00251 0.02538 -0.02986 -0.00389 2.01755 A29 1.83693 -0.00181 -0.02190 -0.01067 -0.03414 1.80279 A30 1.88001 -0.00225 -0.00563 0.00088 -0.00300 1.87700 A31 1.71482 0.00046 0.05473 -0.02944 0.02539 1.74021 A32 1.91790 -0.00153 -0.08938 0.07777 -0.01513 1.90277 A33 2.08679 -0.01567 -0.00162 -0.09938 -0.10024 1.98655 A34 1.76798 0.00673 0.05390 -0.05388 0.00534 1.77331 A35 1.97791 0.00380 -0.04399 0.06621 0.02145 1.99936 A36 1.95905 0.00879 0.03543 0.03825 0.07038 2.02943 D1 -0.03497 0.00174 0.02446 0.03249 0.05754 0.02257 D2 -3.04299 0.00040 0.02567 -0.00216 0.02310 -3.01989 D3 -3.05516 0.00195 0.02692 0.00808 0.03489 -3.02027 D4 0.22000 0.00061 0.02814 -0.02657 0.00046 0.22046 D5 0.02641 -0.00086 -0.01542 -0.02053 -0.03679 -0.01038 D6 -3.11286 -0.00077 -0.01294 -0.02058 -0.03393 3.13639 D7 3.03387 -0.00086 -0.01448 0.00676 -0.00853 3.02534 D8 -0.10540 -0.00077 -0.01200 0.00671 -0.00567 -0.11108 D9 1.88007 0.00037 0.00537 0.03653 0.04167 1.92174 D10 -0.12778 -0.00326 -0.02259 0.00481 -0.01602 -0.14380 D11 -2.41164 0.00141 0.00270 0.06643 0.07061 -2.34103 D12 -1.13375 0.00035 0.00577 0.01076 0.01609 -1.11766 D13 3.14159 -0.00328 -0.02219 -0.02096 -0.04159 3.09999 D14 0.85773 0.00140 0.00310 0.04066 0.04503 0.90277 D15 0.02862 -0.00144 -0.01615 -0.02353 -0.04025 -0.01163 D16 -3.10715 -0.00130 -0.01219 -0.02416 -0.03649 3.13954 D17 3.01863 0.00064 -0.01251 0.01783 0.00389 3.02252 D18 -0.11714 0.00078 -0.00856 0.01720 0.00764 -0.10950 D19 -2.49734 0.00306 -0.00909 0.07786 0.06975 -2.42758 D20 -0.19770 0.00278 -0.00795 0.03417 0.02725 -0.17045 D21 1.77568 0.00185 -0.01738 0.05992 0.04114 1.81682 D22 0.78760 0.00122 -0.01067 0.03944 0.03000 0.81760 D23 3.08724 0.00095 -0.00953 -0.00425 -0.01250 3.07474 D24 -1.22257 0.00002 -0.01896 0.02149 0.00139 -1.22118 D25 -0.01480 0.00036 -0.00009 0.00378 0.00337 -0.01142 D26 3.13778 0.00030 0.00397 0.00176 0.00566 -3.13974 D27 3.12095 0.00022 -0.00405 0.00442 -0.00032 3.12063 D28 -0.00965 0.00016 0.00001 0.00240 0.00197 -0.00768 D29 0.00646 0.00054 0.00897 0.00816 0.01725 0.02371 D30 3.14111 0.00023 0.00590 0.00712 0.01300 -3.12908 D31 3.13709 0.00059 0.00489 0.01010 0.01481 -3.13129 D32 -0.01144 0.00028 0.00182 0.00906 0.01056 -0.00089 D33 -0.01249 -0.00023 -0.00081 0.00065 -0.00022 -0.01271 D34 3.12678 -0.00032 -0.00330 0.00070 -0.00304 3.12375 D35 3.13606 0.00007 0.00225 0.00165 0.00391 3.13997 D36 -0.00785 -0.00002 -0.00024 0.00170 0.00109 -0.00676 D37 0.00619 0.00418 0.01334 0.01457 0.02732 0.03351 D38 -1.83071 -0.00298 -0.05346 0.06626 0.01503 -1.81568 D39 2.15010 0.00092 -0.00156 0.02247 0.02034 2.17044 D40 -1.89570 -0.00154 -0.01805 -0.06363 -0.08195 -1.97765 D41 2.55059 -0.00870 -0.08484 -0.01194 -0.09424 2.45635 D42 0.24822 -0.00480 -0.03294 -0.05573 -0.08894 0.15928 D43 2.29256 0.00088 -0.01040 -0.02015 -0.03021 2.26234 D44 0.45566 -0.00628 -0.07720 0.03154 -0.04250 0.41316 D45 -1.84671 -0.00239 -0.02530 -0.01225 -0.03720 -1.88391 D46 0.10623 -0.00449 -0.00491 -0.02972 -0.03473 0.07151 D47 2.06628 -0.00435 -0.07419 0.03076 -0.04211 2.02418 D48 -2.11492 0.01212 -0.01799 0.07521 0.05864 -2.05628 D49 2.42471 -0.00695 -0.00474 -0.06209 -0.06746 2.35725 D50 -1.89843 -0.00681 -0.07402 -0.00161 -0.07484 -1.97327 D51 0.20356 0.00966 -0.01783 0.04283 0.02591 0.22946 D52 -1.80823 -0.00931 -0.02072 -0.09327 -0.11476 -1.92299 D53 0.15182 -0.00918 -0.09000 -0.03279 -0.12213 0.02968 D54 2.25380 0.00730 -0.03380 0.01166 -0.02139 2.23242 Item Value Threshold Converged? Maximum Force 0.043234 0.000450 NO RMS Force 0.005775 0.000300 NO Maximum Displacement 0.169829 0.001800 NO RMS Displacement 0.037499 0.001200 NO Predicted change in Energy=-1.063571D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.319981 -1.156615 0.906845 2 6 0 -0.925611 -1.159863 1.146411 3 6 0 -0.247810 0.044562 1.313000 4 6 0 -0.949254 1.259810 1.228542 5 6 0 -2.316483 1.262870 0.965429 6 6 0 -3.009250 0.049030 0.810878 7 6 0 -2.992532 -2.484773 0.899974 8 6 0 -0.258824 -2.479541 1.072379 9 1 0 0.825135 0.049643 1.499615 10 1 0 -0.410939 2.199049 1.358439 11 1 0 -2.860861 2.204323 0.887814 12 1 0 -4.081756 0.058202 0.621777 13 1 0 -3.634084 -2.539612 1.814555 14 1 0 0.505992 -2.715995 1.815512 15 16 0 -1.631067 -3.637289 0.974453 16 8 0 -1.431315 -4.214144 -0.332715 17 8 0 -1.712206 -4.560637 2.071157 18 1 0 0.298916 -2.534134 0.102433 19 1 0 -3.692248 -2.678032 0.082514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414804 0.000000 3 C 2.429337 1.392051 0.000000 4 C 2.796693 2.421182 1.405697 0.000000 5 C 2.420197 2.799449 2.425796 1.392319 0.000000 6 C 1.392079 2.432192 2.806724 2.425699 1.406137 7 C 1.488750 2.467444 3.755213 4.278416 3.808695 8 C 2.454771 1.480418 2.535570 3.805762 4.272124 9 H 3.420262 2.157028 1.089065 2.164819 3.409845 10 H 3.887011 3.404721 2.161131 1.090332 2.159163 11 H 3.404235 3.889705 3.416633 2.159268 1.090277 12 H 2.158911 3.423474 3.895782 3.409486 2.164604 13 H 2.112696 3.112226 4.289098 4.689065 4.112901 14 H 3.353127 2.217821 2.905411 4.274261 4.951806 15 S 2.575445 2.581643 3.947663 4.950860 4.947872 16 O 3.416829 3.431062 4.716529 5.712625 5.697929 17 O 3.648613 3.610977 4.891536 5.930405 5.958274 18 H 3.066473 2.116123 2.900699 4.149706 4.690662 19 H 2.208472 3.330315 4.559689 4.933963 4.266495 6 7 8 9 10 6 C 0.000000 7 C 2.535424 0.000000 8 C 3.745250 2.739144 0.000000 9 H 3.895751 4.621409 2.784648 0.000000 10 H 3.416668 5.367774 4.689794 2.483497 0.000000 11 H 2.161764 4.690960 5.361272 4.313179 2.494720 12 H 1.089087 2.780382 4.610639 4.984802 4.312863 13 H 2.845848 1.118506 3.456417 5.166049 5.749053 14 H 4.583840 3.623720 1.092292 2.801856 5.020691 15 S 3.938921 1.785337 1.798061 4.461187 5.974864 16 O 4.687467 2.635839 2.521483 5.160318 6.710455 17 O 4.951733 2.705572 2.727791 5.293340 6.920594 18 H 4.256594 3.387054 1.120200 2.984112 4.948177 19 H 2.904112 1.093248 3.578775 5.463985 6.015055 11 12 13 14 15 11 H 0.000000 12 H 2.483383 0.000000 13 H 4.895062 2.893401 0.000000 14 H 6.033726 5.492596 4.143832 0.000000 15 S 5.970287 4.448248 2.433669 2.474507 0.000000 16 O 6.688050 5.117503 3.502431 3.257681 1.442689 17 O 6.963074 5.389726 2.800715 2.896284 1.435937 18 H 5.749259 5.116660 4.289508 1.735106 2.387929 19 H 5.017679 2.815937 1.738536 4.542020 2.442170 16 17 18 19 16 O 0.000000 17 O 2.444905 0.000000 18 H 2.450610 3.468026 0.000000 19 H 2.764756 3.379271 3.993806 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 -0.690289 -0.705049 -0.019767 2 6 0 -0.683881 0.708443 0.040806 3 6 0 -1.887663 1.406065 0.085961 4 6 0 -3.105004 0.703763 0.057027 5 6 0 -3.110387 -0.685803 -0.030334 6 6 0 -1.897630 -1.396771 -0.061388 7 6 0 0.632816 -1.377586 0.096259 8 6 0 0.641968 1.355863 -0.080060 9 1 0 -1.890370 2.494039 0.134610 10 1 0 -4.043672 1.257453 0.090990 11 1 0 -4.053133 -1.232386 -0.064708 12 1 0 -1.909098 -2.484576 -0.112960 13 1 0 0.657969 -1.897856 1.086078 14 1 0 0.863224 2.208123 0.566315 15 16 0 1.792343 -0.021675 0.029725 16 8 0 2.406344 0.008302 -1.275439 17 8 0 2.684564 0.034081 1.153447 18 1 0 0.727140 1.785586 -1.111046 19 1 0 0.843601 -2.176202 -0.619962 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5442522 0.6805071 0.6020212 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 341.3806733368 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.006968 -0.001069 -0.001204 Ang= -0.82 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) = -0.937658878638E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9973 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 -0.007847855 0.004548510 0.002000115 2 6 0.006796079 0.006355687 -0.001767943 3 6 0.000765803 0.004125863 0.000338500 4 6 0.002955674 -0.001958704 0.000143170 5 6 -0.003112930 -0.002209554 -0.000252759 6 6 -0.000255868 0.004232933 -0.000054900 7 6 0.007612028 -0.005067906 0.019007525 8 6 -0.010881448 -0.005834174 -0.000654225 9 1 -0.000128917 -0.000110519 0.000113519 10 1 -0.000459846 -0.000424748 0.000144776 11 1 0.000465656 -0.000483538 -0.000160127 12 1 0.000276506 -0.000173402 -0.000146865 13 1 -0.001409287 -0.002709139 -0.002431378 14 1 -0.000449629 0.002395902 0.005497757 15 16 0.013715328 -0.001383510 -0.018711701 16 8 -0.006907081 -0.006639104 -0.009670971 17 8 -0.003962915 0.004929381 0.011873791 18 1 0.002935120 -0.001119539 0.001105383 19 1 -0.000106418 0.001525561 -0.006373665 ------------------------------------------------------------------- Cartesian Forces: Max 0.019007525 RMS 0.005696538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010460799 RMS 0.002921994 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.03D-02 DEPred=-1.06D-02 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 4.29D-01 DXNew= 5.0454D+00 1.2880D+00 Trust test= 9.72D-01 RLast= 4.29D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01626 0.01672 0.01764 0.02085 0.02127 Eigenvalues --- 0.02134 0.02188 0.02217 0.02240 0.03067 Eigenvalues --- 0.03653 0.03845 0.06217 0.06870 0.07910 Eigenvalues --- 0.08131 0.08804 0.09693 0.10396 0.11367 Eigenvalues --- 0.15493 0.15978 0.15999 0.16000 0.16284 Eigenvalues --- 0.19571 0.21998 0.22819 0.23968 0.24622 Eigenvalues --- 0.29673 0.33654 0.33738 0.33804 0.33962 Eigenvalues --- 0.34730 0.35431 0.37224 0.37233 0.37384 Eigenvalues --- 0.38197 0.41843 0.41986 0.43846 0.46384 Eigenvalues --- 0.47049 0.47677 0.51208 0.79332 1.12807 Eigenvalues --- 1.17336 RFO step: Lambda=-4.51446227D-03 EMin= 1.62561788D-02 Quartic linear search produced a step of 0.07975. Iteration 1 RMS(Cart)= 0.02668812 RMS(Int)= 0.00088593 Iteration 2 RMS(Cart)= 0.00084396 RMS(Int)= 0.00028128 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00028128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67359 0.00401 -0.00383 0.01592 0.01218 2.68577 R2 2.63065 0.00118 0.00076 0.00037 0.00115 2.63180 R3 2.81333 0.00416 -0.00255 0.01701 0.01455 2.82788 R4 2.63059 0.00159 0.00077 0.00090 0.00170 2.63230 R5 2.79758 0.00552 -0.00173 0.02191 0.02015 2.81774 R6 2.65638 -0.00197 0.00000 -0.00468 -0.00470 2.65168 R7 2.05803 -0.00011 -0.00001 0.00088 0.00087 2.05891 R8 2.63110 0.00278 -0.00016 0.00363 0.00342 2.63452 R9 2.06043 -0.00058 0.00018 -0.00002 0.00017 2.06059 R10 2.65721 -0.00223 0.00005 -0.00510 -0.00507 2.65215 R11 2.06032 -0.00064 0.00023 -0.00011 0.00011 2.06044 R12 2.05808 -0.00025 0.00007 0.00063 0.00070 2.05878 R13 2.11367 -0.00105 -0.00344 -0.00709 -0.01053 2.10313 R14 3.37380 -0.00248 0.00310 -0.03554 -0.03245 3.34135 R15 2.06594 0.00456 -0.00223 0.00858 0.00635 2.07229 R16 2.06413 0.00291 -0.00205 0.00391 0.00187 2.06600 R17 3.39784 -0.00201 0.00187 -0.03258 -0.03080 3.36704 R18 2.11687 0.00056 -0.00331 -0.00034 -0.00365 2.11322 R19 2.72629 0.01046 -0.01056 0.00897 -0.00159 2.72470 R20 2.71353 0.00612 0.00064 0.00463 0.00527 2.71879 A1 2.09630 0.00008 0.00000 -0.00081 -0.00101 2.09529 A2 2.03082 -0.00411 0.00218 -0.00928 -0.00719 2.02362 A3 2.15155 0.00401 -0.00198 0.01317 0.01088 2.16243 A4 2.09226 0.00024 0.00001 -0.00022 -0.00048 2.09179 A5 2.02359 -0.00334 0.00331 -0.00562 -0.00270 2.02089 A6 2.16271 0.00325 -0.00299 0.00979 0.00644 2.16915 A7 2.09190 -0.00148 0.00065 -0.00348 -0.00281 2.08909 A8 2.09930 0.00063 0.00019 0.00137 0.00155 2.10085 A9 2.09195 0.00085 -0.00084 0.00214 0.00128 2.09323 A10 2.09817 0.00114 -0.00064 0.00339 0.00270 2.10086 A11 2.08425 -0.00041 -0.00052 -0.00208 -0.00258 2.08168 A12 2.10069 -0.00072 0.00116 -0.00126 -0.00008 2.10061 A13 2.09748 0.00124 -0.00064 0.00359 0.00291 2.10039 A14 2.10094 -0.00075 0.00114 -0.00126 -0.00009 2.10084 A15 2.08471 -0.00049 -0.00050 -0.00231 -0.00279 2.08192 A16 2.08992 -0.00123 0.00064 -0.00298 -0.00233 2.08759 A17 2.10234 0.00043 0.00011 0.00067 0.00077 2.10311 A18 2.09092 0.00079 -0.00075 0.00233 0.00157 2.09249 A19 1.87453 -0.00101 0.00821 0.01096 0.01918 1.89371 A20 1.80412 0.00581 -0.00345 0.00513 0.00133 1.80546 A21 2.03789 -0.00261 0.00042 -0.01718 -0.01743 2.02047 A22 1.95157 -0.00028 0.00232 0.01289 0.01506 1.96663 A23 1.80866 0.00119 -0.00278 0.00992 0.00733 1.81600 A24 1.98794 -0.00322 -0.00321 -0.01918 -0.02259 1.96535 A25 2.06499 -0.00472 0.00077 -0.02507 -0.02446 2.04052 A26 1.80592 0.00507 -0.00385 0.00215 -0.00208 1.80383 A27 1.88704 0.00025 0.00728 0.00757 0.01497 1.90201 A28 2.01755 -0.00010 -0.00031 -0.00216 -0.00274 2.01481 A29 1.80279 0.00083 -0.00272 0.00698 0.00424 1.80703 A30 1.87700 -0.00138 -0.00024 0.01495 0.01484 1.89184 A31 1.74021 -0.00327 0.00202 0.01624 0.01841 1.75861 A32 1.90277 0.00001 -0.00121 -0.04752 -0.04988 1.85289 A33 1.98655 -0.00636 -0.00799 -0.01245 -0.02072 1.96583 A34 1.77331 0.00802 0.00043 0.06341 0.06463 1.83794 A35 1.99936 -0.00061 0.00171 -0.01867 -0.01709 1.98227 A36 2.02943 0.00276 0.00561 0.00613 0.01010 2.03953 D1 0.02257 0.00045 0.00459 0.02939 0.03393 0.05650 D2 -3.01989 -0.00130 0.00184 -0.01344 -0.01158 -3.03147 D3 -3.02027 0.00053 0.00278 -0.00493 -0.00211 -3.02237 D4 0.22046 -0.00123 0.00004 -0.04776 -0.04762 0.17284 D5 -0.01038 -0.00002 -0.00293 -0.01971 -0.02264 -0.03301 D6 3.13639 -0.00003 -0.00271 -0.02330 -0.02605 3.11034 D7 3.02534 -0.00059 -0.00068 0.01570 0.01528 3.04062 D8 -0.11108 -0.00061 -0.00045 0.01211 0.01186 -0.09921 D9 1.92174 -0.00011 0.00332 0.04572 0.04926 1.97100 D10 -0.14380 -0.00216 -0.00128 0.02378 0.02266 -0.12114 D11 -2.34103 -0.00087 0.00563 0.05592 0.06164 -2.27939 D12 -1.11766 0.00023 0.00128 0.01113 0.01247 -1.10518 D13 3.09999 -0.00182 -0.00332 -0.01081 -0.01413 3.08586 D14 0.90277 -0.00053 0.00359 0.02133 0.02485 0.92762 D15 -0.01163 -0.00060 -0.00321 -0.02140 -0.02454 -0.03617 D16 3.13954 -0.00062 -0.00291 -0.02511 -0.02801 3.11154 D17 3.02252 0.00090 0.00031 0.02404 0.02447 3.04699 D18 -0.10950 0.00087 0.00061 0.02033 0.02101 -0.08849 D19 -2.42758 0.00164 0.00556 0.06162 0.06712 -2.36047 D20 -0.17045 0.00249 0.00217 0.04177 0.04394 -0.12651 D21 1.81682 0.00338 0.00328 0.06271 0.06597 1.88279 D22 0.81760 0.00002 0.00239 0.01754 0.01981 0.83741 D23 3.07474 0.00086 -0.00100 -0.00230 -0.00337 3.07137 D24 -1.22118 0.00176 0.00011 0.01864 0.01867 -1.20252 D25 -0.01142 0.00034 0.00027 0.00412 0.00437 -0.00705 D26 -3.13974 0.00008 0.00045 -0.00018 0.00025 -3.13949 D27 3.12063 0.00037 -0.00003 0.00781 0.00782 3.12845 D28 -0.00768 0.00011 0.00016 0.00351 0.00370 -0.00398 D29 0.02371 0.00012 0.00138 0.00565 0.00701 0.03071 D30 -3.12908 -0.00002 0.00104 0.00838 0.00944 -3.11963 D31 -3.13129 0.00038 0.00118 0.00999 0.01115 -3.12014 D32 -0.00089 0.00025 0.00084 0.01271 0.01359 0.01270 D33 -0.01271 -0.00024 -0.00002 0.00237 0.00240 -0.01031 D34 3.12375 -0.00022 -0.00024 0.00593 0.00579 3.12954 D35 3.13997 -0.00010 0.00031 -0.00034 -0.00003 3.13995 D36 -0.00676 -0.00009 0.00009 0.00322 0.00337 -0.00339 D37 0.03351 0.00331 0.00218 0.00183 0.00401 0.03751 D38 -1.81568 -0.00414 0.00120 -0.06098 -0.05904 -1.87472 D39 2.17044 -0.00255 0.00162 -0.01625 -0.01488 2.15555 D40 -1.97765 0.00140 -0.00654 -0.01963 -0.02634 -2.00399 D41 2.45635 -0.00605 -0.00752 -0.08244 -0.08939 2.36696 D42 0.15928 -0.00446 -0.00709 -0.03770 -0.04523 0.11405 D43 2.26234 0.00225 -0.00241 -0.02848 -0.03081 2.23153 D44 0.41316 -0.00520 -0.00339 -0.09128 -0.09386 0.31930 D45 -1.88391 -0.00361 -0.00297 -0.04655 -0.04970 -1.93361 D46 0.07151 -0.00322 -0.00277 -0.02315 -0.02600 0.04551 D47 2.02418 -0.00201 -0.00336 -0.05167 -0.05479 1.96938 D48 -2.05628 0.00682 0.00468 -0.00959 -0.00459 -2.06086 D49 2.35725 -0.00529 -0.00538 -0.05625 -0.06186 2.29538 D50 -1.97327 -0.00409 -0.00597 -0.08476 -0.09066 -2.06393 D51 0.22946 0.00475 0.00207 -0.04268 -0.04045 0.18901 D52 -1.92299 -0.00525 -0.00915 -0.03871 -0.04806 -1.97105 D53 0.02968 -0.00404 -0.00974 -0.06722 -0.07686 -0.04718 D54 2.23242 0.00479 -0.00171 -0.02514 -0.02666 2.20576 Item Value Threshold Converged? Maximum Force 0.010461 0.000450 NO RMS Force 0.002922 0.000300 NO Maximum Displacement 0.179812 0.001800 NO RMS Displacement 0.026763 0.001200 NO Predicted change in Energy=-2.551970D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322422 -1.153752 0.921572 2 6 0 -0.916194 -1.153387 1.127666 3 6 0 -0.240917 0.052800 1.299212 4 6 0 -0.948265 1.262325 1.223715 5 6 0 -2.319117 1.262524 0.970023 6 6 0 -3.013294 0.051545 0.823941 7 6 0 -2.981521 -2.497147 0.906185 8 6 0 -0.252051 -2.487226 1.071870 9 1 0 0.832508 0.061473 1.485637 10 1 0 -0.412388 2.202570 1.357095 11 1 0 -2.864974 2.203077 0.891064 12 1 0 -4.086563 0.060107 0.637022 13 1 0 -3.642112 -2.576666 1.798324 14 1 0 0.481227 -2.707957 1.852154 15 16 0 -1.619961 -3.623774 0.963455 16 8 0 -1.526467 -4.207544 -0.351609 17 8 0 -1.701056 -4.534257 2.074476 18 1 0 0.341742 -2.558557 0.126963 19 1 0 -3.652354 -2.689300 0.060248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421250 0.000000 3 C 2.435373 1.392952 0.000000 4 C 2.795894 2.417834 1.403208 0.000000 5 C 2.416763 2.798155 2.427080 1.394129 0.000000 6 C 1.392687 2.437609 2.812820 2.426963 1.403456 7 C 1.496449 2.473928 3.763989 4.285859 3.818112 8 C 2.467221 1.491083 2.550205 3.816662 4.282962 9 H 3.427612 2.159164 1.089528 2.163747 3.411909 10 H 3.886233 3.401310 2.157375 1.090420 2.160817 11 H 3.400528 3.888390 3.417009 2.160890 1.090337 12 H 2.160234 3.429947 3.902248 3.411517 2.163460 13 H 2.129545 3.147401 4.327971 4.724917 4.144366 14 H 3.337961 2.212319 2.906719 4.266325 4.938097 15 S 2.568310 2.573920 3.941027 4.938914 4.936068 16 O 3.402967 3.447980 4.746408 5.721489 5.683014 17 O 3.625342 3.597602 4.875873 5.906848 5.933337 18 H 3.114908 2.135021 2.921103 4.179249 4.731974 19 H 2.206469 3.314359 4.548851 4.927584 4.268737 6 7 8 9 10 6 C 0.000000 7 C 2.550217 0.000000 8 C 3.759161 2.734512 0.000000 9 H 3.902324 4.629160 2.800597 0.000000 10 H 3.416998 5.375045 4.701197 2.480038 0.000000 11 H 2.157682 4.701693 5.372058 4.314089 2.496471 12 H 1.089458 2.798770 4.624011 4.991734 4.313724 13 H 2.872686 1.112931 3.468177 5.203824 5.785058 14 H 4.569874 3.595820 1.093281 2.815578 5.015667 15 S 3.933041 1.768166 1.781761 4.457390 5.963176 16 O 4.661804 2.573846 2.570977 5.211981 6.726843 17 O 4.931064 2.674755 2.700957 5.280759 6.896387 18 H 4.307514 3.413947 1.118270 2.991890 4.974964 19 H 2.916137 1.096608 3.553346 5.450915 6.009125 11 12 13 14 15 11 H 0.000000 12 H 2.479745 0.000000 13 H 4.926764 2.915258 0.000000 14 H 6.019885 5.477538 4.125780 0.000000 15 S 5.958816 4.445408 2.425394 2.458353 0.000000 16 O 6.665726 5.073887 3.428984 3.337090 1.441847 17 O 6.938792 5.372625 2.770582 2.854322 1.438724 18 H 5.791376 5.169859 4.320286 1.737257 2.383838 19 H 5.024497 2.842611 1.741751 4.505304 2.412394 16 17 18 19 16 O 0.000000 17 O 2.454203 0.000000 18 H 2.537400 3.445174 0.000000 19 H 2.644634 3.356866 3.996792 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 -0.684893 -0.705523 0.004060 2 6 0 -0.688583 0.715681 0.014846 3 6 0 -1.897996 1.405578 0.055774 4 6 0 -3.106148 0.692014 0.042022 5 6 0 -3.101524 -0.700693 -0.020766 6 6 0 -1.888122 -1.405800 -0.033744 7 6 0 0.657024 -1.357646 0.119622 8 6 0 0.647671 1.368670 -0.091731 9 1 0 -1.910076 2.494417 0.092572 10 1 0 -4.048879 1.239150 0.072284 11 1 0 -4.040394 -1.254207 -0.052086 12 1 0 -1.893254 -2.494589 -0.071568 13 1 0 0.708454 -1.889201 1.096054 14 1 0 0.846421 2.202684 0.586635 15 16 0 1.784184 0.001242 0.022942 16 8 0 2.407261 -0.085639 -1.274421 17 8 0 2.660823 0.075518 1.161323 18 1 0 0.748466 1.827127 -1.106712 19 1 0 0.873064 -2.137958 -0.619965 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5365213 0.6829799 0.6038140 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 341.4793093809 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.011106 0.000587 -0.001494 Ang= 1.29 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) = -0.967969250133E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9972 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 -0.003410195 0.000718435 0.000464835 2 6 0.002552336 0.002029504 0.000336612 3 6 0.000832148 0.000034398 -0.000421899 4 6 0.000939097 -0.000020985 0.000024875 5 6 -0.000983893 -0.000169695 0.000003688 6 6 -0.000335893 0.000427852 0.000126158 7 6 0.006096169 0.007681568 0.015744515 8 6 -0.009445851 0.001002277 -0.003604437 9 1 -0.000307716 -0.000255544 -0.000345381 10 1 -0.000665404 -0.000177290 -0.000071431 11 1 0.000657273 -0.000166915 0.000061455 12 1 0.000320084 -0.000392194 0.000311838 13 1 -0.002009247 -0.001832889 -0.000905608 14 1 0.000218392 0.002002598 0.005326895 15 16 0.003621449 -0.010377915 -0.013384451 16 8 0.000881607 -0.006557647 -0.009426094 17 8 -0.000225830 0.003855028 0.009980398 18 1 0.002549714 0.000169501 0.001095952 19 1 -0.001284240 0.002029914 -0.005317921 ------------------------------------------------------------------- Cartesian Forces: Max 0.015744515 RMS 0.004402093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011309455 RMS 0.002440968 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -3.03D-03 DEPred=-2.55D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D+00 9.2004D-01 Trust test= 1.19D+00 RLast= 3.07D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01361 0.01625 0.01752 0.02085 0.02127 Eigenvalues --- 0.02133 0.02188 0.02224 0.02240 0.02729 Eigenvalues --- 0.03737 0.04245 0.06645 0.07405 0.07928 Eigenvalues --- 0.08087 0.09071 0.09634 0.10272 0.12321 Eigenvalues --- 0.15734 0.15997 0.16000 0.16008 0.16801 Eigenvalues --- 0.19138 0.21998 0.22447 0.23398 0.24037 Eigenvalues --- 0.24716 0.33654 0.33714 0.33804 0.33872 Eigenvalues --- 0.35321 0.35687 0.37075 0.37230 0.37260 Eigenvalues --- 0.38202 0.41886 0.41922 0.44013 0.45832 Eigenvalues --- 0.47215 0.47669 0.52094 0.77730 1.13001 Eigenvalues --- 1.14255 RFO step: Lambda=-4.00247168D-03 EMin= 1.36063404D-02 Quartic linear search produced a step of 0.40536. Iteration 1 RMS(Cart)= 0.03449097 RMS(Int)= 0.00116493 Iteration 2 RMS(Cart)= 0.00118716 RMS(Int)= 0.00041150 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00041149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68577 -0.00144 0.00494 -0.00309 0.00161 2.68738 R2 2.63180 -0.00039 0.00047 0.00479 0.00526 2.63706 R3 2.82788 -0.00147 0.00590 -0.00938 -0.00357 2.82431 R4 2.63230 -0.00037 0.00069 0.00409 0.00481 2.63711 R5 2.81774 -0.00037 0.00817 -0.00259 0.00545 2.82319 R6 2.65168 -0.00004 -0.00191 -0.00514 -0.00705 2.64463 R7 2.05891 -0.00036 0.00035 0.00097 0.00133 2.06024 R8 2.63452 0.00056 0.00139 0.00665 0.00800 2.64252 R9 2.06059 -0.00049 0.00007 -0.00001 0.00005 2.06065 R10 2.65215 -0.00014 -0.00205 -0.00545 -0.00754 2.64461 R11 2.06044 -0.00048 0.00005 0.00013 0.00017 2.06061 R12 2.05878 -0.00037 0.00028 0.00106 0.00134 2.06012 R13 2.10313 0.00060 -0.00427 -0.01281 -0.01708 2.08605 R14 3.34135 0.00628 -0.01315 0.01912 0.00618 3.34753 R15 2.07229 0.00453 0.00257 0.00770 0.01028 2.08257 R16 2.06600 0.00354 0.00076 0.00631 0.00707 2.07307 R17 3.36704 0.00117 -0.01249 0.00715 -0.00515 3.36189 R18 2.11322 0.00042 -0.00148 -0.01178 -0.01326 2.09997 R19 2.72470 0.01131 -0.00064 -0.00671 -0.00735 2.71734 R20 2.71879 0.00528 0.00213 -0.01093 -0.00880 2.71000 A1 2.09529 0.00053 -0.00041 0.00008 -0.00033 2.09495 A2 2.02362 -0.00206 -0.00292 -0.01057 -0.01397 2.00965 A3 2.16243 0.00150 0.00441 0.01133 0.01561 2.17804 A4 2.09179 0.00065 -0.00019 0.00219 0.00181 2.09359 A5 2.02089 -0.00103 -0.00110 -0.00601 -0.00790 2.01298 A6 2.16915 0.00043 0.00261 0.00513 0.00741 2.17657 A7 2.08909 -0.00073 -0.00114 -0.00268 -0.00377 2.08532 A8 2.10085 0.00009 0.00063 -0.00342 -0.00281 2.09804 A9 2.09323 0.00064 0.00052 0.00610 0.00659 2.09982 A10 2.10086 0.00008 0.00109 0.00107 0.00212 2.10298 A11 2.08168 0.00046 -0.00104 0.00454 0.00350 2.08518 A12 2.10061 -0.00054 -0.00003 -0.00556 -0.00558 2.09502 A13 2.10039 0.00010 0.00118 0.00128 0.00240 2.10278 A14 2.10084 -0.00055 -0.00004 -0.00566 -0.00567 2.09517 A15 2.08192 0.00045 -0.00113 0.00441 0.00330 2.08523 A16 2.08759 -0.00063 -0.00094 -0.00182 -0.00278 2.08481 A17 2.10311 -0.00008 0.00031 -0.00515 -0.00483 2.09828 A18 2.09249 0.00071 0.00064 0.00697 0.00761 2.10010 A19 1.89371 -0.00086 0.00777 0.01972 0.02715 1.92085 A20 1.80546 0.00508 0.00054 0.03006 0.03047 1.83593 A21 2.02047 -0.00307 -0.00706 -0.02793 -0.03497 1.98550 A22 1.96663 -0.00043 0.00610 -0.01058 -0.00570 1.96093 A23 1.81600 0.00073 0.00297 0.01127 0.01455 1.83055 A24 1.96535 -0.00165 -0.00916 -0.02292 -0.03200 1.93335 A25 2.04052 -0.00498 -0.00992 -0.03928 -0.04920 1.99132 A26 1.80383 0.00554 -0.00084 0.02929 0.02790 1.83173 A27 1.90201 -0.00024 0.00607 0.01387 0.01903 1.92104 A28 2.01481 -0.00035 -0.00111 -0.02492 -0.02615 1.98866 A29 1.80703 0.00087 0.00172 0.01143 0.01371 1.82074 A30 1.89184 -0.00091 0.00601 0.01398 0.01910 1.91094 A31 1.75861 -0.00745 0.00746 -0.03704 -0.02989 1.72873 A32 1.85289 0.00538 -0.02022 0.02982 0.00940 1.86229 A33 1.96583 -0.00210 -0.00840 -0.00988 -0.02074 1.94508 A34 1.83794 0.00309 0.02620 -0.00551 0.02104 1.85898 A35 1.98227 -0.00068 -0.00693 -0.03758 -0.04578 1.93649 A36 2.03953 0.00112 0.00409 0.05118 0.05528 2.09481 D1 0.05650 -0.00015 0.01375 -0.00042 0.01345 0.06995 D2 -3.03147 -0.00120 -0.00469 -0.02638 -0.03056 -3.06203 D3 -3.02237 0.00028 -0.00085 -0.01514 -0.01545 -3.03782 D4 0.17284 -0.00077 -0.01930 -0.04110 -0.05946 0.11338 D5 -0.03301 0.00034 -0.00918 0.00015 -0.00911 -0.04212 D6 3.11034 0.00036 -0.01056 0.00059 -0.01005 3.10029 D7 3.04062 -0.00026 0.00619 0.01523 0.02157 3.06219 D8 -0.09921 -0.00024 0.00481 0.01568 0.02063 -0.07858 D9 1.97100 0.00021 0.01997 0.02666 0.04726 2.01826 D10 -0.12114 -0.00155 0.00918 0.01392 0.02332 -0.09782 D11 -2.27939 -0.00136 0.02499 0.03773 0.06266 -2.21672 D12 -1.10518 0.00070 0.00506 0.01180 0.01750 -1.08768 D13 3.08586 -0.00106 -0.00573 -0.00094 -0.00644 3.07942 D14 0.92762 -0.00086 0.01007 0.02287 0.03290 0.96052 D15 -0.03617 -0.00014 -0.00995 -0.00210 -0.01209 -0.04826 D16 3.11154 -0.00014 -0.01135 -0.00246 -0.01386 3.09768 D17 3.04699 0.00096 0.00992 0.02582 0.03578 3.08276 D18 -0.08849 0.00096 0.00851 0.02546 0.03401 -0.05448 D19 -2.36047 0.00124 0.02721 0.07676 0.10368 -2.25678 D20 -0.12651 0.00190 0.01781 0.04074 0.05867 -0.06784 D21 1.88279 0.00348 0.02674 0.07691 0.10400 1.98679 D22 0.83741 0.00013 0.00803 0.04963 0.05753 0.89494 D23 3.07137 0.00080 -0.00136 0.01361 0.01251 3.08388 D24 -1.20252 0.00238 0.00757 0.04978 0.05784 -1.14467 D25 -0.00705 0.00029 0.00177 0.00504 0.00680 -0.00025 D26 -3.13949 0.00004 0.00010 -0.00134 -0.00125 -3.14074 D27 3.12845 0.00029 0.00317 0.00536 0.00854 3.13699 D28 -0.00398 0.00004 0.00150 -0.00101 0.00048 -0.00350 D29 0.03071 -0.00014 0.00284 -0.00543 -0.00258 0.02814 D30 -3.11963 -0.00021 0.00383 -0.00067 0.00318 -3.11646 D31 -3.12014 0.00012 0.00452 0.00107 0.00557 -3.11457 D32 0.01270 0.00005 0.00551 0.00583 0.01132 0.02402 D33 -0.01031 -0.00018 0.00097 0.00284 0.00384 -0.00646 D34 3.12954 -0.00021 0.00235 0.00238 0.00477 3.13431 D35 3.13995 -0.00011 -0.00001 -0.00182 -0.00183 3.13811 D36 -0.00339 -0.00014 0.00136 -0.00228 -0.00090 -0.00430 D37 0.03751 0.00248 0.00162 0.01027 0.01139 0.04890 D38 -1.87472 0.00029 -0.02393 0.02105 -0.00288 -1.87760 D39 2.15555 -0.00382 -0.00603 -0.06130 -0.06731 2.08825 D40 -2.00399 0.00071 -0.01068 -0.02577 -0.03677 -2.04076 D41 2.36696 -0.00148 -0.03623 -0.01498 -0.05104 2.31592 D42 0.11405 -0.00559 -0.01833 -0.09733 -0.11547 -0.00142 D43 2.23153 0.00119 -0.01249 -0.01726 -0.03003 2.20150 D44 0.31930 -0.00100 -0.03805 -0.00647 -0.04430 0.27500 D45 -1.93361 -0.00511 -0.02015 -0.08882 -0.10873 -2.04234 D46 0.04551 -0.00257 -0.01054 -0.02825 -0.03847 0.00704 D47 1.96938 0.00148 -0.02221 -0.01110 -0.03320 1.93618 D48 -2.06086 0.00488 -0.00186 0.02454 0.02202 -2.03884 D49 2.29538 -0.00485 -0.02508 -0.07313 -0.09774 2.19764 D50 -2.06393 -0.00080 -0.03675 -0.05599 -0.09247 -2.15639 D51 0.18901 0.00260 -0.01640 -0.02035 -0.03725 0.15176 D52 -1.97105 -0.00458 -0.01948 -0.06401 -0.08340 -2.05445 D53 -0.04718 -0.00054 -0.03116 -0.04687 -0.07812 -0.12530 D54 2.20576 0.00287 -0.01080 -0.01123 -0.02290 2.18286 Item Value Threshold Converged? Maximum Force 0.011309 0.000450 NO RMS Force 0.002441 0.000300 NO Maximum Displacement 0.155290 0.001800 NO RMS Displacement 0.034669 0.001200 NO Predicted change in Energy=-2.490910D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330168 -1.147345 0.934829 2 6 0 -0.917828 -1.148381 1.101168 3 6 0 -0.234782 0.057290 1.266158 4 6 0 -0.942408 1.263283 1.207987 5 6 0 -2.323071 1.265859 0.986232 6 6 0 -3.022843 0.061288 0.852698 7 6 0 -2.967248 -2.499026 0.906474 8 6 0 -0.271413 -2.494897 1.069853 9 1 0 0.842305 0.058917 1.434929 10 1 0 -0.408416 2.205360 1.336129 11 1 0 -2.863431 2.210584 0.918857 12 1 0 -4.100277 0.066090 0.686635 13 1 0 -3.640344 -2.618560 1.773208 14 1 0 0.399051 -2.689596 1.916035 15 16 0 -1.619448 -3.648162 0.936635 16 8 0 -1.536999 -4.223020 -0.378834 17 8 0 -1.681877 -4.499380 2.089059 18 1 0 0.382020 -2.583462 0.175386 19 1 0 -3.607002 -2.669987 0.025570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422102 0.000000 3 C 2.439584 1.395498 0.000000 4 C 2.794927 2.414153 1.399477 0.000000 5 C 2.413762 2.795796 2.428981 1.398361 0.000000 6 C 1.395471 2.440518 2.818555 2.428834 1.399466 7 C 1.494562 2.462168 3.759055 4.283206 3.820430 8 C 2.464264 1.493967 2.559988 3.820108 4.284808 9 H 3.430708 2.160332 1.090230 2.164994 3.417257 10 H 3.885203 3.400336 2.156212 1.090448 2.161248 11 H 3.400046 3.886033 3.415712 2.161321 1.090428 12 H 2.160397 3.431438 3.908706 3.417194 2.165102 13 H 2.141008 3.166253 4.360634 4.760991 4.176512 14 H 3.284804 2.184839 2.893003 4.233921 4.890819 15 S 2.599849 2.601586 3.969416 4.965310 4.964389 16 O 3.437238 3.468023 4.766846 5.742043 5.710439 17 O 3.603980 3.576157 4.851237 5.876341 5.904689 18 H 3.161510 2.146190 2.922977 4.197358 4.774124 19 H 2.185291 3.271675 4.510983 4.895792 4.249969 6 7 8 9 10 6 C 0.000000 7 C 2.561482 0.000000 8 C 3.761862 2.700784 0.000000 9 H 3.908756 4.618986 2.809914 0.000000 10 H 3.415550 5.372473 4.709786 2.486218 0.000000 11 H 2.156215 4.710770 5.374282 4.316072 2.490229 12 H 1.090167 2.812811 4.622306 4.998912 4.316035 13 H 2.900040 1.103890 3.443790 5.232347 5.822937 14 H 4.517456 3.519588 1.097021 2.825290 4.994886 15 S 3.966937 1.771437 1.779035 4.477830 5.990819 16 O 4.698904 2.582593 2.585886 5.223582 6.748249 17 O 4.911871 2.655580 2.654457 5.251425 6.866014 18 H 4.364234 3.429171 1.111255 2.963187 4.990483 19 H 2.912944 1.102046 3.499619 5.406435 5.976414 11 12 13 14 15 11 H 0.000000 12 H 2.486477 0.000000 13 H 4.965294 2.932496 0.000000 14 H 5.970755 5.417489 4.042543 0.000000 15 S 5.989384 4.473554 2.417427 2.439757 0.000000 16 O 6.695871 5.109021 3.410225 3.371365 1.437956 17 O 6.912963 5.353408 2.733649 2.763244 1.434068 18 H 5.836829 5.231872 4.328241 1.743965 2.391435 19 H 5.017054 2.857700 1.748713 4.429752 2.395253 16 17 18 19 16 O 0.000000 17 O 2.487541 0.000000 18 H 2.584172 3.404785 0.000000 19 H 2.619230 3.363150 3.992771 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 -0.693959 -0.710008 0.016026 2 6 0 -0.693920 0.711982 -0.001791 3 6 0 -1.902236 1.409276 0.032425 4 6 0 -3.107884 0.698713 0.025368 5 6 0 -3.107485 -0.699039 -0.015883 6 6 0 -1.901387 -1.408850 -0.016800 7 6 0 0.655813 -1.343878 0.116229 8 6 0 0.654995 1.350427 -0.070727 9 1 0 -1.906040 2.499143 0.060296 10 1 0 -4.052001 1.243734 0.051298 11 1 0 -4.051157 -1.244639 -0.044829 12 1 0 -1.904102 -2.498718 -0.042160 13 1 0 0.743767 -1.899030 1.066305 14 1 0 0.823167 2.124965 0.687735 15 16 0 1.807682 -0.002212 0.010786 16 8 0 2.426958 -0.090022 -1.284013 17 8 0 2.619239 0.085960 1.189834 18 1 0 0.775893 1.882728 -1.038677 19 1 0 0.854365 -2.092044 -0.668201 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5316311 0.6794014 0.6026348 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 341.4035318769 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000120 0.001480 0.000347 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) = -0.995933916672E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9971 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 0.001746494 -0.000359491 0.000134001 2 6 -0.001263110 -0.000373083 0.001842638 3 6 0.001106108 -0.003389862 -0.001195617 4 6 -0.001896785 0.001676244 0.000105998 5 6 0.001892585 0.001685733 0.000005672 6 6 -0.000922851 -0.003694706 0.000194682 7 6 0.001995557 0.004203335 0.005067703 8 6 -0.003957304 0.003396650 -0.001962428 9 1 -0.000781412 0.000046411 -0.000583296 10 1 -0.000514130 -0.000280002 -0.000265027 11 1 0.000517565 -0.000294236 0.000245533 12 1 0.000756716 0.000003965 0.000589558 13 1 -0.003613940 -0.000544162 0.001890577 14 1 0.001301457 0.000819508 0.003990955 15 16 0.004148389 0.008458899 -0.006716089 16 8 0.000462944 -0.009941126 -0.008460988 17 8 -0.001254643 -0.004576713 0.008514537 18 1 0.002872284 0.000744637 -0.000323852 19 1 -0.002595924 0.002418001 -0.003074556 ------------------------------------------------------------------- Cartesian Forces: Max 0.009941126 RMS 0.003235282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011741020 RMS 0.002099372 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -2.80D-03 DEPred=-2.49D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-01 DXNew= 5.0454D+00 1.1212D+00 Trust test= 1.12D+00 RLast= 3.74D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00949 0.01624 0.01817 0.02085 0.02126 Eigenvalues --- 0.02133 0.02187 0.02233 0.02240 0.03177 Eigenvalues --- 0.03870 0.04131 0.06482 0.07896 0.08007 Eigenvalues --- 0.08256 0.09427 0.09713 0.10224 0.11978 Eigenvalues --- 0.15529 0.15931 0.15997 0.16000 0.16170 Eigenvalues --- 0.18881 0.21999 0.22540 0.23728 0.24191 Eigenvalues --- 0.24892 0.33654 0.33717 0.33804 0.33856 Eigenvalues --- 0.35302 0.35663 0.36879 0.37232 0.37287 Eigenvalues --- 0.38232 0.41005 0.41940 0.44030 0.45727 Eigenvalues --- 0.47094 0.47671 0.52316 0.74825 1.10907 Eigenvalues --- 1.13115 RFO step: Lambda=-2.65924338D-03 EMin= 9.49297020D-03 Quartic linear search produced a step of 0.30661. Iteration 1 RMS(Cart)= 0.05218173 RMS(Int)= 0.00160575 Iteration 2 RMS(Cart)= 0.00170069 RMS(Int)= 0.00031474 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00031473 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68738 -0.00267 0.00049 -0.00205 -0.00194 2.68544 R2 2.63706 -0.00214 0.00161 -0.00355 -0.00196 2.63510 R3 2.82431 -0.00243 -0.00109 -0.00386 -0.00510 2.81922 R4 2.63711 -0.00194 0.00148 -0.00320 -0.00175 2.63536 R5 2.82319 -0.00286 0.00167 -0.00138 0.00016 2.82335 R6 2.64463 0.00139 -0.00216 0.00278 0.00064 2.64527 R7 2.06024 -0.00086 0.00041 -0.00246 -0.00206 2.05818 R8 2.64252 -0.00202 0.00245 -0.00303 -0.00053 2.64199 R9 2.06065 -0.00052 0.00002 -0.00142 -0.00140 2.05925 R10 2.64461 0.00142 -0.00231 0.00263 0.00034 2.64494 R11 2.06061 -0.00053 0.00005 -0.00135 -0.00130 2.05931 R12 2.06012 -0.00084 0.00041 -0.00228 -0.00187 2.05824 R13 2.08605 0.00375 -0.00524 0.00464 -0.00059 2.08546 R14 3.34753 0.00599 0.00190 -0.00573 -0.00359 3.34394 R15 2.08257 0.00359 0.00315 0.01674 0.01989 2.10245 R16 2.07307 0.00373 0.00217 0.01582 0.01799 2.09106 R17 3.36189 0.00285 -0.00158 -0.01271 -0.01402 3.34787 R18 2.09997 0.00189 -0.00406 0.00164 -0.00242 2.09754 R19 2.71734 0.01174 -0.00225 0.02019 0.01794 2.73528 R20 2.71000 0.00961 -0.00270 0.01964 0.01694 2.72694 A1 2.09495 0.00046 -0.00010 0.00102 0.00094 2.09589 A2 2.00965 0.00125 -0.00428 -0.00070 -0.00572 2.00392 A3 2.17804 -0.00173 0.00479 0.00024 0.00530 2.18334 A4 2.09359 0.00048 0.00055 0.00223 0.00276 2.09635 A5 2.01298 0.00107 -0.00242 0.00092 -0.00228 2.01070 A6 2.17657 -0.00155 0.00227 -0.00305 -0.00054 2.17602 A7 2.08532 -0.00005 -0.00116 -0.00124 -0.00249 2.08283 A8 2.09804 0.00005 -0.00086 0.00043 -0.00039 2.09765 A9 2.09982 0.00000 0.00202 0.00082 0.00289 2.10271 A10 2.10298 -0.00045 0.00065 0.00002 0.00062 2.10361 A11 2.08518 0.00057 0.00107 0.00327 0.00436 2.08953 A12 2.09502 -0.00012 -0.00171 -0.00329 -0.00499 2.09004 A13 2.10278 -0.00042 0.00073 0.00024 0.00092 2.10371 A14 2.09517 -0.00013 -0.00174 -0.00337 -0.00510 2.09007 A15 2.08523 0.00055 0.00101 0.00315 0.00417 2.08940 A16 2.08481 0.00000 -0.00085 -0.00062 -0.00159 2.08322 A17 2.09828 0.00002 -0.00148 -0.00060 -0.00203 2.09625 A18 2.10010 -0.00002 0.00233 0.00123 0.00362 2.10372 A19 1.92085 -0.00008 0.00832 0.01794 0.02600 1.94685 A20 1.83593 -0.00037 0.00934 0.00206 0.01092 1.84685 A21 1.98550 -0.00135 -0.01072 -0.02774 -0.03826 1.94724 A22 1.96093 0.00086 -0.00175 0.00934 0.00671 1.96764 A23 1.83055 -0.00068 0.00446 -0.00632 -0.00158 1.82897 A24 1.93335 0.00165 -0.00981 0.00507 -0.00458 1.92877 A25 1.99132 -0.00209 -0.01509 -0.03315 -0.04842 1.94289 A26 1.83173 0.00072 0.00855 0.00213 0.00957 1.84130 A27 1.92104 0.00024 0.00584 0.01559 0.02048 1.94152 A28 1.98866 0.00092 -0.00802 -0.01071 -0.01894 1.96973 A29 1.82074 -0.00016 0.00420 0.00007 0.00484 1.82558 A30 1.91094 0.00043 0.00586 0.02972 0.03467 1.94561 A31 1.72873 -0.00266 -0.00916 0.00085 -0.00845 1.72027 A32 1.86229 0.00375 0.00288 0.05039 0.05317 1.91546 A33 1.94508 -0.00181 -0.00636 -0.04937 -0.05609 1.88899 A34 1.85898 0.00264 0.00645 0.02024 0.02609 1.88507 A35 1.93649 0.00040 -0.01404 0.04413 0.02912 1.96560 A36 2.09481 -0.00222 0.01695 -0.05388 -0.03663 2.05817 D1 0.06995 -0.00054 0.00412 -0.02948 -0.02518 0.04477 D2 -3.06203 -0.00089 -0.00937 -0.04106 -0.05011 -3.11214 D3 -3.03782 -0.00005 -0.00474 -0.04669 -0.05100 -3.08883 D4 0.11338 -0.00040 -0.01823 -0.05827 -0.07593 0.03745 D5 -0.04212 0.00050 -0.00279 0.01750 0.01456 -0.02756 D6 3.10029 0.00052 -0.00308 0.01524 0.01208 3.11237 D7 3.06219 0.00003 0.00661 0.03645 0.04296 3.10516 D8 -0.07858 0.00005 0.00633 0.03420 0.04049 -0.03809 D9 2.01826 0.00023 0.01449 0.05602 0.07094 2.08920 D10 -0.09782 -0.00054 0.00715 0.03399 0.04131 -0.05651 D11 -2.21672 -0.00155 0.01921 0.04258 0.06170 -2.15502 D12 -1.08768 0.00069 0.00537 0.03786 0.04375 -1.04393 D13 3.07942 -0.00008 -0.00197 0.01583 0.01412 3.09354 D14 0.96052 -0.00108 0.01009 0.02441 0.03451 0.99503 D15 -0.04826 0.00024 -0.00371 0.02054 0.01671 -0.03156 D16 3.09768 0.00026 -0.00425 0.01724 0.01294 3.11062 D17 3.08276 0.00064 0.01097 0.03329 0.04413 3.12689 D18 -0.05448 0.00066 0.01043 0.02999 0.04036 -0.01412 D19 -2.25678 0.00092 0.03179 0.08429 0.11578 -2.14100 D20 -0.06784 0.00127 0.01799 0.05084 0.06917 0.00134 D21 1.98679 0.00229 0.03189 0.09459 0.12681 2.11359 D22 0.89494 0.00053 0.01764 0.07205 0.08954 0.98448 D23 3.08388 0.00088 0.00384 0.03860 0.04293 3.12682 D24 -1.14467 0.00190 0.01774 0.08235 0.10057 -1.04411 D25 -0.00025 0.00011 0.00209 0.00008 0.00216 0.00191 D26 -3.14074 0.00002 -0.00038 -0.00347 -0.00385 3.13860 D27 3.13699 0.00010 0.00262 0.00338 0.00593 -3.14026 D28 -0.00350 0.00000 0.00015 -0.00017 -0.00008 -0.00358 D29 0.02814 -0.00020 -0.00079 -0.01221 -0.01294 0.01520 D30 -3.11646 -0.00027 0.00097 -0.00720 -0.00622 -3.12268 D31 -3.11457 -0.00010 0.00171 -0.00863 -0.00692 -3.12148 D32 0.02402 -0.00018 0.00347 -0.00362 -0.00020 0.02383 D33 -0.00646 -0.00014 0.00118 0.00319 0.00437 -0.00209 D34 3.13431 -0.00017 0.00146 0.00545 0.00686 3.14117 D35 3.13811 -0.00007 -0.00056 -0.00177 -0.00233 3.13579 D36 -0.00430 -0.00009 -0.00028 0.00048 0.00016 -0.00414 D37 0.04890 0.00107 0.00349 -0.00248 0.00075 0.04965 D38 -1.87760 -0.00183 -0.00088 -0.03886 -0.04007 -1.91767 D39 2.08825 -0.00054 -0.02064 0.02959 0.00922 2.09747 D40 -2.04076 0.00092 -0.01128 -0.03062 -0.04205 -2.08281 D41 2.31592 -0.00198 -0.01565 -0.06701 -0.08286 2.23306 D42 -0.00142 -0.00069 -0.03540 0.00144 -0.03358 -0.03500 D43 2.20150 0.00015 -0.00921 -0.03194 -0.04131 2.16019 D44 0.27500 -0.00275 -0.01358 -0.06833 -0.08212 0.19287 D45 -2.04234 -0.00146 -0.03334 0.00012 -0.03284 -2.07518 D46 0.00704 -0.00137 -0.01180 -0.02608 -0.03787 -0.03083 D47 1.93618 0.00242 -0.01018 0.03437 0.02430 1.96049 D48 -2.03884 0.00189 0.00675 0.01293 0.01968 -2.01916 D49 2.19764 -0.00291 -0.02997 -0.07352 -0.10340 2.09425 D50 -2.15639 0.00089 -0.02835 -0.01308 -0.04123 -2.19762 D51 0.15176 0.00036 -0.01142 -0.03452 -0.04585 0.10592 D52 -2.05445 -0.00225 -0.02557 -0.06008 -0.08598 -2.14043 D53 -0.12530 0.00154 -0.02395 0.00036 -0.02381 -0.14911 D54 2.18286 0.00102 -0.00702 -0.02108 -0.02843 2.15443 Item Value Threshold Converged? Maximum Force 0.011741 0.000450 NO RMS Force 0.002099 0.000300 NO Maximum Displacement 0.191290 0.001800 NO RMS Displacement 0.052263 0.001200 NO Predicted change in Energy=-1.635263D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332144 -1.144014 0.954758 2 6 0 -0.916557 -1.143108 1.079541 3 6 0 -0.226383 0.061771 1.209010 4 6 0 -0.938033 1.266749 1.176255 5 6 0 -2.327107 1.267058 1.017836 6 6 0 -3.030497 0.062024 0.907651 7 6 0 -2.954550 -2.498505 0.894546 8 6 0 -0.277000 -2.493350 1.079771 9 1 0 0.855597 0.062455 1.333703 10 1 0 -0.405376 2.211760 1.279656 11 1 0 -2.866450 2.213061 0.976302 12 1 0 -4.112703 0.062245 0.784630 13 1 0 -3.661993 -2.656816 1.726618 14 1 0 0.319615 -2.655755 1.997436 15 16 0 -1.609733 -3.648472 0.912018 16 8 0 -1.491725 -4.282707 -0.383716 17 8 0 -1.757033 -4.497842 2.069264 18 1 0 0.453509 -2.592440 0.249965 19 1 0 -3.565615 -2.627258 -0.026233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421076 0.000000 3 C 2.439833 1.394573 0.000000 4 C 2.793632 2.411892 1.399818 0.000000 5 C 2.411902 2.793270 2.429466 1.398078 0.000000 6 C 1.394433 2.439391 2.820261 2.429386 1.399645 7 C 1.491865 2.454534 3.754570 4.280518 3.819470 8 C 2.461697 1.494051 2.558888 3.818982 4.283392 9 H 3.429411 2.158359 1.089142 2.166153 3.417666 10 H 3.883196 3.399484 2.158583 1.089707 2.157327 11 H 3.399396 3.882860 3.413525 2.157378 1.089742 12 H 2.157405 3.428585 3.909422 3.418001 2.166636 13 H 2.157043 3.201162 4.411581 4.808037 4.204888 14 H 3.225579 2.158415 2.881784 4.200245 4.832517 15 S 2.606916 2.604881 3.970864 4.967937 4.968727 16 O 3.514145 3.511271 4.797119 5.791075 5.784643 17 O 3.580648 3.597249 4.886000 5.890564 5.887662 18 H 3.217846 2.160056 2.902904 4.205679 4.818420 19 H 2.164211 3.231555 4.461745 4.849068 4.217781 6 7 8 9 10 6 C 0.000000 7 C 2.561689 0.000000 8 C 3.760493 2.683954 0.000000 9 H 3.909379 4.611789 2.807027 0.000000 10 H 3.413358 5.369655 4.711104 2.492486 0.000000 11 H 2.158375 4.713098 5.372733 4.313522 2.479700 12 H 1.089176 2.812622 4.618527 4.998548 4.313901 13 H 2.908880 1.103576 3.450117 5.287479 5.874382 14 H 4.449405 3.458504 1.106542 2.848945 4.973281 15 S 3.973206 1.769537 1.771616 4.475114 5.993992 16 O 4.786662 2.637648 2.611350 5.228755 6.791543 17 O 4.874775 2.609858 2.680967 5.306902 6.889791 18 H 4.429111 3.469751 1.109972 2.895623 4.987813 19 H 2.896676 1.112570 3.472199 5.350804 5.925247 11 12 13 14 15 11 H 0.000000 12 H 2.493169 0.000000 13 H 4.991148 2.912692 0.000000 14 H 5.907545 5.338901 3.990807 0.000000 15 S 5.995084 4.477779 2.420479 2.426108 0.000000 16 O 6.777501 5.207030 3.436145 3.405555 1.447449 17 O 6.889237 5.290923 2.671264 2.776853 1.443034 18 H 5.885790 5.308814 4.372870 1.753736 2.410495 19 H 4.992253 2.861858 1.755747 4.380760 2.397638 16 17 18 19 16 O 0.000000 17 O 2.476648 0.000000 18 H 2.653769 3.439027 0.000000 19 H 2.677560 3.340833 4.028753 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 -0.700333 -0.710824 0.007511 2 6 0 -0.703652 0.710244 0.010723 3 6 0 -1.911461 1.407019 0.033865 4 6 0 -3.115480 0.693237 0.015304 5 6 0 -3.112024 -0.704293 -0.023709 6 6 0 -1.904830 -1.412587 -0.026516 7 6 0 0.654405 -1.333920 0.053336 8 6 0 0.646660 1.349652 0.008703 9 1 0 -1.915128 2.495695 0.065508 10 1 0 -4.062876 1.231261 0.036042 11 1 0 -4.056626 -1.246733 -0.055684 12 1 0 -1.902134 -2.501347 -0.056511 13 1 0 0.779088 -1.967402 0.948341 14 1 0 0.774350 2.022775 0.877630 15 16 0 1.805133 0.009318 0.000432 16 8 0 2.489382 0.017170 -1.275048 17 8 0 2.608695 -0.037169 1.198127 18 1 0 0.779134 2.006724 -0.876026 19 1 0 0.817749 -2.021238 -0.806155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5420002 0.6747483 0.5991532 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 341.0482553241 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999752 -0.022166 0.001822 -0.000600 Ang= -2.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100861453846 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9971 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 0.002880725 -0.000759084 0.000340717 2 6 -0.001898819 -0.000665899 0.001572162 3 6 0.000694027 -0.002591602 -0.000881076 4 6 -0.001720790 0.001368269 0.000426870 5 6 0.001774234 0.001489619 -0.000417886 6 6 -0.000882591 -0.002958151 -0.000019319 7 6 -0.001569683 0.004542240 -0.006764587 8 6 0.000825987 0.002838316 0.002969363 9 1 -0.000288817 0.000354198 -0.000407527 10 1 0.000172627 -0.000178478 -0.000292103 11 1 -0.000170219 -0.000186076 0.000303098 12 1 0.000246349 0.000392297 0.000483297 13 1 -0.002150686 -0.000424398 0.001984231 14 1 0.001248982 -0.000315573 0.000850736 15 16 -0.002389773 -0.004251195 -0.004329784 16 8 -0.000121267 -0.000222247 -0.001222176 17 8 0.003896204 -0.000106524 0.004578142 18 1 0.001059607 0.000314332 -0.000147558 19 1 -0.001606097 0.001359956 0.000973402 ------------------------------------------------------------------- Cartesian Forces: Max 0.006764587 RMS 0.002004796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005488629 RMS 0.001202449 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -1.27D-03 DEPred=-1.64D-03 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 3.90D-01 DXNew= 5.0454D+00 1.1695D+00 Trust test= 7.75D-01 RLast= 3.90D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00851 0.01627 0.01804 0.02085 0.02124 Eigenvalues --- 0.02133 0.02186 0.02216 0.02240 0.03183 Eigenvalues --- 0.03862 0.06215 0.06708 0.08039 0.08053 Eigenvalues --- 0.08458 0.09731 0.09798 0.10017 0.11993 Eigenvalues --- 0.15017 0.15986 0.15998 0.16000 0.16081 Eigenvalues --- 0.18591 0.22000 0.22696 0.23962 0.24336 Eigenvalues --- 0.25080 0.33654 0.33719 0.33804 0.33842 Eigenvalues --- 0.35290 0.35842 0.36690 0.37232 0.37274 Eigenvalues --- 0.38208 0.39523 0.41951 0.43961 0.45697 Eigenvalues --- 0.46778 0.47672 0.51276 0.72202 1.06452 Eigenvalues --- 1.13021 RFO step: Lambda=-1.07755746D-03 EMin= 8.51063884D-03 Quartic linear search produced a step of -0.11568. Iteration 1 RMS(Cart)= 0.02180711 RMS(Int)= 0.00024964 Iteration 2 RMS(Cart)= 0.00027939 RMS(Int)= 0.00006103 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68544 -0.00121 0.00022 -0.00302 -0.00283 2.68262 R2 2.63510 -0.00095 0.00023 -0.00070 -0.00049 2.63461 R3 2.81922 -0.00110 0.00059 -0.00568 -0.00509 2.81413 R4 2.63536 -0.00095 0.00020 -0.00049 -0.00030 2.63506 R5 2.82335 -0.00151 -0.00002 -0.00558 -0.00560 2.81775 R6 2.64527 0.00116 -0.00007 0.00175 0.00169 2.64697 R7 2.05818 -0.00033 0.00024 -0.00156 -0.00132 2.05686 R8 2.64199 -0.00126 0.00006 -0.00116 -0.00106 2.64092 R9 2.05925 -0.00010 0.00016 -0.00103 -0.00086 2.05838 R10 2.64494 0.00128 -0.00004 0.00185 0.00183 2.64677 R11 2.05931 -0.00009 0.00015 -0.00100 -0.00085 2.05847 R12 2.05824 -0.00030 0.00022 -0.00147 -0.00126 2.05699 R13 2.08546 0.00294 0.00007 0.00690 0.00697 2.09243 R14 3.34394 0.00549 0.00042 0.01277 0.01319 3.35713 R15 2.10245 -0.00008 -0.00230 0.00520 0.00290 2.10535 R16 2.09106 0.00143 -0.00208 0.00895 0.00687 2.09793 R17 3.34787 0.00291 0.00162 0.00602 0.00764 3.35551 R18 2.09754 0.00078 0.00028 0.00012 0.00040 2.09794 R19 2.73528 0.00118 -0.00208 0.00108 -0.00100 2.73429 R20 2.72694 0.00334 -0.00196 0.00200 0.00004 2.72697 A1 2.09589 0.00015 -0.00011 0.00052 0.00032 2.09622 A2 2.00392 0.00186 0.00066 0.00468 0.00538 2.00930 A3 2.18334 -0.00201 -0.00061 -0.00518 -0.00570 2.17764 A4 2.09635 0.00011 -0.00032 0.00157 0.00115 2.09750 A5 2.01070 0.00132 0.00026 0.00276 0.00304 2.01374 A6 2.17602 -0.00143 0.00006 -0.00424 -0.00410 2.17193 A7 2.08283 0.00025 0.00029 -0.00045 -0.00023 2.08260 A8 2.09765 0.00022 0.00005 0.00139 0.00147 2.09912 A9 2.10271 -0.00047 -0.00033 -0.00094 -0.00124 2.10147 A10 2.10361 -0.00034 -0.00007 -0.00033 -0.00042 2.10318 A11 2.08953 -0.00005 -0.00050 0.00089 0.00039 2.08993 A12 2.09004 0.00039 0.00058 -0.00055 0.00004 2.09007 A13 2.10371 -0.00035 -0.00011 -0.00006 -0.00019 2.10352 A14 2.09007 0.00039 0.00059 -0.00071 -0.00011 2.08996 A15 2.08940 -0.00004 -0.00048 0.00078 0.00030 2.08970 A16 2.08322 0.00020 0.00018 -0.00005 0.00007 2.08329 A17 2.09625 0.00032 0.00023 0.00115 0.00141 2.09766 A18 2.10372 -0.00052 -0.00042 -0.00110 -0.00148 2.10223 A19 1.94685 -0.00024 -0.00301 0.00503 0.00201 1.94886 A20 1.84685 -0.00201 -0.00126 -0.00350 -0.00477 1.84209 A21 1.94724 0.00075 0.00443 -0.00957 -0.00513 1.94211 A22 1.96764 0.00060 -0.00078 -0.00401 -0.00467 1.96297 A23 1.82897 -0.00100 0.00018 -0.00626 -0.00611 1.82287 A24 1.92877 0.00205 0.00053 0.01858 0.01909 1.94785 A25 1.94289 0.00072 0.00560 -0.01067 -0.00502 1.93788 A26 1.84130 -0.00090 -0.00111 -0.00114 -0.00222 1.83908 A27 1.94152 -0.00029 -0.00237 0.00517 0.00285 1.94437 A28 1.96973 0.00050 0.00219 -0.00599 -0.00382 1.96591 A29 1.82558 -0.00054 -0.00056 -0.00064 -0.00124 1.82434 A30 1.94561 0.00055 -0.00401 0.01348 0.00960 1.95520 A31 1.72027 -0.00026 0.00098 -0.00208 -0.00112 1.71916 A32 1.91546 -0.00033 -0.00615 -0.00711 -0.01325 1.90221 A33 1.88899 0.00235 0.00649 0.01472 0.02094 1.90993 A34 1.88507 0.00074 -0.00302 0.01973 0.01683 1.90190 A35 1.96560 -0.00375 -0.00337 -0.04631 -0.04943 1.91618 A36 2.05817 0.00106 0.00424 0.01762 0.02182 2.07999 D1 0.04477 -0.00078 0.00291 -0.03518 -0.03233 0.01244 D2 -3.11214 -0.00054 0.00580 -0.02861 -0.02284 -3.13498 D3 -3.08883 -0.00041 0.00590 -0.03893 -0.03311 -3.12194 D4 0.03745 -0.00017 0.00878 -0.03235 -0.02363 0.01382 D5 -0.02756 0.00056 -0.00168 0.02222 0.02057 -0.00700 D6 3.11237 0.00055 -0.00140 0.02073 0.01934 3.13171 D7 3.10516 0.00018 -0.00497 0.02642 0.02149 3.12665 D8 -0.03809 0.00016 -0.00468 0.02493 0.02027 -0.01783 D9 2.08920 -0.00059 -0.00821 0.01550 0.00724 2.09644 D10 -0.05651 0.00014 -0.00478 0.01973 0.01489 -0.04162 D11 -2.15502 -0.00152 -0.00714 0.00475 -0.00239 -2.15741 D12 -1.04393 -0.00021 -0.00506 0.01151 0.00637 -1.03756 D13 3.09354 0.00051 -0.00163 0.01574 0.01402 3.10757 D14 0.99503 -0.00114 -0.00399 0.00075 -0.00325 0.99177 D15 -0.03156 0.00050 -0.00193 0.02514 0.02325 -0.00831 D16 3.11062 0.00049 -0.00150 0.02322 0.02174 3.13236 D17 3.12689 0.00021 -0.00510 0.01783 0.01279 3.13967 D18 -0.01412 0.00020 -0.00467 0.01592 0.01128 -0.00284 D19 -2.14100 -0.00021 -0.01339 0.04236 0.02897 -2.11203 D20 0.00134 0.00024 -0.00800 0.02812 0.02003 0.02137 D21 2.11359 0.00019 -0.01467 0.04659 0.03187 2.14546 D22 0.98448 0.00005 -0.01036 0.04934 0.03897 1.02345 D23 3.12682 0.00051 -0.00497 0.03510 0.03003 -3.12634 D24 -1.04411 0.00045 -0.01163 0.05357 0.04187 -1.00224 D25 0.00191 -0.00003 -0.00025 -0.00275 -0.00299 -0.00108 D26 3.13860 0.00000 0.00045 -0.00157 -0.00112 3.13748 D27 -3.14026 -0.00002 -0.00069 -0.00082 -0.00148 3.14144 D28 -0.00358 0.00001 0.00001 0.00036 0.00039 -0.00319 D29 0.01520 -0.00019 0.00150 -0.01017 -0.00868 0.00652 D30 -3.12268 -0.00028 0.00072 -0.01021 -0.00950 -3.13217 D31 -3.12148 -0.00022 0.00080 -0.01136 -0.01055 -3.13204 D32 0.02383 -0.00030 0.00002 -0.01140 -0.01137 0.01246 D33 -0.00209 -0.00009 -0.00051 0.00021 -0.00030 -0.00239 D34 3.14117 -0.00008 -0.00079 0.00170 0.00093 -3.14109 D35 3.13579 -0.00001 0.00027 0.00025 0.00051 3.13630 D36 -0.00414 0.00001 -0.00002 0.00174 0.00174 -0.00240 D37 0.04965 -0.00004 -0.00009 -0.00247 -0.00252 0.04713 D38 -1.91767 -0.00064 0.00464 -0.02115 -0.01647 -1.93414 D39 2.09747 -0.00351 -0.00107 -0.04963 -0.05081 2.04666 D40 -2.08281 0.00125 0.00486 -0.00394 0.00095 -2.08186 D41 2.23306 0.00065 0.00959 -0.02263 -0.01300 2.22006 D42 -0.03500 -0.00221 0.00388 -0.05110 -0.04734 -0.08233 D43 2.16019 0.00078 0.00478 -0.00581 -0.00100 2.15919 D44 0.19287 0.00019 0.00950 -0.02449 -0.01495 0.17792 D45 -2.07518 -0.00268 0.00380 -0.05297 -0.04929 -2.12447 D46 -0.03083 -0.00012 0.00438 -0.01377 -0.00935 -0.04018 D47 1.96049 -0.00036 -0.00281 -0.01633 -0.01915 1.94133 D48 -2.01916 -0.00135 -0.00228 -0.01325 -0.01565 -2.03481 D49 2.09425 0.00047 0.01196 -0.03121 -0.01920 2.07504 D50 -2.19762 0.00022 0.00477 -0.03377 -0.02901 -2.22663 D51 0.10592 -0.00076 0.00530 -0.03069 -0.02550 0.08041 D52 -2.14043 0.00049 0.00995 -0.02684 -0.01681 -2.15724 D53 -0.14911 0.00024 0.00275 -0.02939 -0.02662 -0.17572 D54 2.15443 -0.00074 0.00329 -0.02632 -0.02311 2.13132 Item Value Threshold Converged? Maximum Force 0.005489 0.000450 NO RMS Force 0.001202 0.000300 NO Maximum Displacement 0.081528 0.001800 NO RMS Displacement 0.021822 0.001200 NO Predicted change in Energy=-5.858901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332878 -1.147903 0.955602 2 6 0 -0.919011 -1.147870 1.082832 3 6 0 -0.225056 0.056681 1.191772 4 6 0 -0.936306 1.263065 1.164139 5 6 0 -2.327136 1.263576 1.027616 6 6 0 -3.032184 0.057792 0.924134 7 6 0 -2.960320 -2.495958 0.873732 8 6 0 -0.278534 -2.494327 1.096389 9 1 0 0.858187 0.058154 1.298026 10 1 0 -0.401498 2.207853 1.252576 11 1 0 -2.867008 2.209232 0.998732 12 1 0 -4.115444 0.059602 0.817368 13 1 0 -3.678286 -2.663463 1.699868 14 1 0 0.292772 -2.654354 2.034733 15 16 0 -1.611248 -3.651475 0.901838 16 8 0 -1.502606 -4.280044 -0.396885 17 8 0 -1.713891 -4.480756 2.078341 18 1 0 0.478065 -2.591234 0.289745 19 1 0 -3.571796 -2.601717 -0.051546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419580 0.000000 3 C 2.439204 1.394413 0.000000 4 C 2.794041 2.412368 1.400715 0.000000 5 C 2.412560 2.793016 2.429462 1.397515 0.000000 6 C 1.394173 2.438095 2.819858 2.429607 1.400612 7 C 1.489174 2.455199 3.754835 4.279161 3.815586 8 C 2.460286 1.491087 2.553351 3.815134 4.280577 9 H 3.428516 2.158527 1.088443 2.165627 3.416497 10 H 3.883235 3.399634 2.159252 1.089249 2.156467 11 H 3.399634 3.882255 3.413305 2.156433 1.089294 12 H 2.157480 3.427192 3.908364 3.416942 2.166056 13 H 2.158930 3.208014 4.425172 4.819033 4.207037 14 H 3.213714 2.155001 2.885904 4.196992 4.819583 15 S 2.606054 2.603841 3.969384 4.967600 4.968505 16 O 3.511251 3.512927 4.791988 5.786497 5.782799 17 O 3.570938 3.568052 4.857054 5.867868 5.871749 18 H 3.229237 2.159654 2.884352 4.197693 4.824227 19 H 2.159361 3.230750 4.451246 4.833243 4.201697 6 7 8 9 10 6 C 0.000000 7 C 2.555258 0.000000 8 C 3.758400 2.691014 0.000000 9 H 3.908296 4.613514 2.801419 0.000000 10 H 3.413377 5.368140 4.706380 2.492003 0.000000 11 H 2.159061 4.707775 5.369656 4.312052 2.478543 12 H 1.088511 2.805062 4.617606 4.996803 4.312514 13 H 2.902489 1.107264 3.457038 5.305494 5.887879 14 H 4.432212 3.457690 1.110176 2.867077 4.973413 15 S 3.972181 1.776515 1.775659 4.473971 5.993182 16 O 4.785553 2.631038 2.630019 5.221688 6.784243 17 O 4.865029 2.635164 2.640147 5.275052 6.865985 18 H 4.443155 3.488927 1.110183 2.860136 4.973118 19 H 2.883768 1.114104 3.489249 5.340506 5.906224 11 12 13 14 15 11 H 0.000000 12 H 2.492468 0.000000 13 H 4.989281 2.895686 0.000000 14 H 5.891687 5.317886 3.985163 0.000000 15 S 5.994515 4.477748 2.426040 2.429607 0.000000 16 O 6.776433 5.209017 3.426848 3.432057 1.446922 17 O 6.873949 5.288890 2.702711 2.713732 1.443053 18 H 5.893780 5.329694 4.389638 1.755934 2.421569 19 H 4.974439 2.851873 1.755735 4.392063 2.419645 16 17 18 19 16 O 0.000000 17 O 2.492322 0.000000 18 H 2.691950 3.402064 0.000000 19 H 2.686557 3.393968 4.064229 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 -0.698428 -0.711448 0.015019 2 6 0 -0.697867 0.708125 0.010683 3 6 0 -1.903013 1.409546 0.006305 4 6 0 -3.110174 0.699152 -0.003910 5 6 0 -3.110813 -0.698346 -0.010975 6 6 0 -1.904700 -1.410305 -0.000090 7 6 0 0.649288 -1.344175 0.045949 8 6 0 0.649533 1.346704 0.019087 9 1 0 -1.904381 2.497974 0.011656 10 1 0 -4.055586 1.240132 -0.003490 11 1 0 -4.056719 -1.238291 -0.027803 12 1 0 -1.906591 -2.498797 -0.006081 13 1 0 0.780665 -1.982534 0.941087 14 1 0 0.774132 2.002470 0.906182 15 16 0 1.808172 0.001355 -0.004472 16 8 0 2.488706 -0.011023 -1.281305 17 8 0 2.589227 0.007947 1.208916 18 1 0 0.781727 2.025258 -0.849588 19 1 0 0.789574 -2.038805 -0.813723 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5299703 0.6764253 0.6007027 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 341.0806725029 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005858 0.000397 0.000604 Ang= 0.68 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) = -0.101513248556 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9971 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 0.001867045 0.000624621 0.001039599 2 6 -0.000740474 0.000667681 0.000322419 3 6 -0.000090070 -0.001279534 -0.000228548 4 6 -0.001192979 0.000628945 0.000156114 5 6 0.001190155 0.000736179 -0.000178820 6 6 -0.000286600 -0.001461594 -0.000315605 7 6 -0.002229232 0.000308549 -0.003540351 8 6 0.001378346 0.001608096 0.000780289 9 1 -0.000022688 0.000243240 -0.000125393 10 1 0.000316799 -0.000051224 -0.000171674 11 1 -0.000316366 -0.000067421 0.000183803 12 1 0.000001847 0.000337127 0.000217885 13 1 -0.000866393 -0.000080622 0.000656190 14 1 0.000273337 -0.000665709 -0.000374538 15 16 0.000012656 0.001129007 -0.002921033 16 8 0.000018948 -0.001077473 0.000287328 17 8 0.000161182 -0.001822530 0.002369065 18 1 0.000400285 -0.000017537 0.000278417 19 1 0.000124203 0.000240199 0.001564852 ------------------------------------------------------------------- Cartesian Forces: Max 0.003540351 RMS 0.001040595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002967360 RMS 0.000520581 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 18 19 DE= -6.52D-04 DEPred=-5.86D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 5.0454D+00 5.2423D-01 Trust test= 1.11D+00 RLast= 1.75D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00850 0.01624 0.01781 0.02084 0.02122 Eigenvalues --- 0.02131 0.02186 0.02191 0.02240 0.03287 Eigenvalues --- 0.03875 0.06115 0.06925 0.07767 0.08056 Eigenvalues --- 0.08415 0.09684 0.09843 0.10069 0.12172 Eigenvalues --- 0.14482 0.15997 0.16000 0.16005 0.16109 Eigenvalues --- 0.18506 0.22000 0.22622 0.23711 0.24098 Eigenvalues --- 0.24723 0.33654 0.33711 0.33804 0.33849 Eigenvalues --- 0.35199 0.35506 0.36706 0.37152 0.37249 Eigenvalues --- 0.38066 0.39968 0.41951 0.44174 0.45212 Eigenvalues --- 0.46626 0.47676 0.50813 0.71935 1.03841 Eigenvalues --- 1.13170 RFO step: Lambda=-1.31901074D-04 EMin= 8.49751844D-03 Quartic linear search produced a step of 0.17487. Iteration 1 RMS(Cart)= 0.01048199 RMS(Int)= 0.00004672 Iteration 2 RMS(Cart)= 0.00005900 RMS(Int)= 0.00001611 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68262 -0.00043 -0.00049 -0.00103 -0.00156 2.68106 R2 2.63461 -0.00033 -0.00009 -0.00029 -0.00039 2.63422 R3 2.81413 0.00088 -0.00089 0.00252 0.00163 2.81576 R4 2.63506 -0.00051 -0.00005 -0.00074 -0.00080 2.63425 R5 2.81775 0.00027 -0.00098 0.00061 -0.00038 2.81737 R6 2.64697 0.00058 0.00030 0.00165 0.00195 2.64892 R7 2.05686 -0.00003 -0.00023 -0.00025 -0.00048 2.05638 R8 2.64092 -0.00076 -0.00019 -0.00150 -0.00167 2.63925 R9 2.05838 0.00010 -0.00015 0.00015 0.00000 2.05838 R10 2.64677 0.00060 0.00032 0.00170 0.00203 2.64881 R11 2.05847 0.00009 -0.00015 0.00014 -0.00001 2.05846 R12 2.05699 -0.00002 -0.00022 -0.00020 -0.00042 2.05656 R13 2.09243 0.00106 0.00122 0.00304 0.00425 2.09668 R14 3.35713 0.00183 0.00231 0.00511 0.00743 3.36456 R15 2.10535 -0.00139 0.00051 -0.00388 -0.00337 2.10198 R16 2.09793 -0.00008 0.00120 0.00021 0.00141 2.09934 R17 3.35551 0.00184 0.00134 0.00437 0.00572 3.36123 R18 2.09794 0.00007 0.00007 -0.00016 -0.00009 2.09785 R19 2.73429 0.00021 -0.00017 -0.00024 -0.00042 2.73387 R20 2.72697 0.00297 0.00001 0.00476 0.00476 2.73174 A1 2.09622 0.00002 0.00006 0.00006 0.00008 2.09630 A2 2.00930 0.00092 0.00094 0.00358 0.00449 2.01380 A3 2.17764 -0.00094 -0.00100 -0.00360 -0.00455 2.17309 A4 2.09750 -0.00008 0.00020 -0.00027 -0.00010 2.09740 A5 2.01374 0.00030 0.00053 0.00094 0.00143 2.01518 A6 2.17193 -0.00022 -0.00072 -0.00065 -0.00132 2.17061 A7 2.08260 0.00026 -0.00004 0.00078 0.00071 2.08330 A8 2.09912 0.00012 0.00026 0.00152 0.00179 2.10091 A9 2.10147 -0.00037 -0.00022 -0.00229 -0.00250 2.09897 A10 2.10318 -0.00015 -0.00007 -0.00042 -0.00050 2.10268 A11 2.08993 -0.00022 0.00007 -0.00193 -0.00186 2.08807 A12 2.09007 0.00037 0.00001 0.00235 0.00236 2.09244 A13 2.10352 -0.00021 -0.00003 -0.00060 -0.00064 2.10288 A14 2.08996 0.00040 -0.00002 0.00245 0.00243 2.09239 A15 2.08970 -0.00019 0.00005 -0.00185 -0.00179 2.08792 A16 2.08329 0.00017 0.00001 0.00053 0.00052 2.08381 A17 2.09766 0.00027 0.00025 0.00236 0.00262 2.10028 A18 2.10223 -0.00044 -0.00026 -0.00289 -0.00313 2.09910 A19 1.94886 0.00003 0.00035 0.00022 0.00057 1.94943 A20 1.84209 -0.00096 -0.00083 -0.00419 -0.00506 1.83703 A21 1.94211 0.00049 -0.00090 0.00381 0.00292 1.94504 A22 1.96297 0.00033 -0.00082 -0.00065 -0.00145 1.96152 A23 1.82287 -0.00046 -0.00107 -0.00519 -0.00626 1.81661 A24 1.94785 0.00064 0.00334 0.00642 0.00976 1.95761 A25 1.93788 0.00048 -0.00088 0.00423 0.00335 1.94123 A26 1.83908 -0.00042 -0.00039 -0.00209 -0.00251 1.83657 A27 1.94437 0.00022 0.00050 0.00391 0.00441 1.94878 A28 1.96591 -0.00011 -0.00067 -0.00372 -0.00440 1.96151 A29 1.82434 -0.00034 -0.00022 -0.00435 -0.00457 1.81977 A30 1.95520 0.00021 0.00168 0.00236 0.00406 1.95926 A31 1.71916 0.00018 -0.00020 0.00202 0.00182 1.72097 A32 1.90221 0.00022 -0.00232 0.00644 0.00410 1.90631 A33 1.90993 0.00022 0.00366 -0.00347 0.00016 1.91009 A34 1.90190 0.00034 0.00294 0.00098 0.00393 1.90583 A35 1.91618 -0.00038 -0.00864 0.00382 -0.00479 1.91138 A36 2.07999 -0.00045 0.00382 -0.00788 -0.00406 2.07593 D1 0.01244 -0.00015 -0.00565 -0.00803 -0.01369 -0.00125 D2 -3.13498 -0.00013 -0.00399 -0.00495 -0.00895 3.13926 D3 -3.12194 -0.00016 -0.00579 -0.01388 -0.01971 3.14154 D4 0.01382 -0.00015 -0.00413 -0.01080 -0.01496 -0.00114 D5 -0.00700 0.00010 0.00360 0.00418 0.00779 0.00079 D6 3.13171 0.00015 0.00338 0.00651 0.00990 -3.14157 D7 3.12665 0.00013 0.00376 0.01066 0.01443 3.14108 D8 -0.01783 0.00018 0.00354 0.01299 0.01654 -0.00129 D9 2.09644 -0.00005 0.00127 0.00611 0.00737 2.10381 D10 -0.04162 0.00015 0.00260 0.00950 0.01208 -0.02954 D11 -2.15741 -0.00030 -0.00042 0.00220 0.00178 -2.15563 D12 -1.03756 -0.00007 0.00111 -0.00007 0.00103 -1.03653 D13 3.10757 0.00013 0.00245 0.00332 0.00574 3.11331 D14 0.99177 -0.00032 -0.00057 -0.00399 -0.00456 0.98721 D15 -0.00831 0.00009 0.00407 0.00589 0.00996 0.00165 D16 3.13236 0.00013 0.00380 0.00734 0.01115 -3.13968 D17 3.13967 0.00007 0.00224 0.00251 0.00476 -3.13875 D18 -0.00284 0.00011 0.00197 0.00396 0.00595 0.00310 D19 -2.11203 0.00020 0.00507 0.00981 0.01488 -2.09715 D20 0.02137 0.00008 0.00350 0.00639 0.00987 0.03123 D21 2.14546 0.00019 0.00557 0.01014 0.01571 2.16117 D22 1.02345 0.00022 0.00681 0.01304 0.01985 1.04330 D23 -3.12634 0.00009 0.00525 0.00962 0.01484 -3.11150 D24 -1.00224 0.00021 0.00732 0.01337 0.02068 -0.98156 D25 -0.00108 0.00002 -0.00052 -0.00004 -0.00056 -0.00164 D26 3.13748 0.00006 -0.00020 0.00246 0.00227 3.13974 D27 3.14144 -0.00002 -0.00026 -0.00150 -0.00175 3.13970 D28 -0.00319 0.00002 0.00007 0.00101 0.00108 -0.00211 D29 0.00652 -0.00006 -0.00152 -0.00380 -0.00532 0.00120 D30 -3.13217 -0.00013 -0.00166 -0.00600 -0.00766 -3.13983 D31 -3.13204 -0.00011 -0.00185 -0.00630 -0.00814 -3.14017 D32 0.01246 -0.00017 -0.00199 -0.00850 -0.01048 0.00198 D33 -0.00239 0.00000 -0.00005 0.00167 0.00162 -0.00077 D34 -3.14109 -0.00005 0.00016 -0.00067 -0.00050 3.14159 D35 3.13630 0.00007 0.00009 0.00388 0.00396 3.14026 D36 -0.00240 0.00002 0.00030 0.00153 0.00184 -0.00056 D37 0.04713 -0.00011 -0.00044 -0.00490 -0.00531 0.04183 D38 -1.93414 -0.00063 -0.00288 -0.00888 -0.01175 -1.94589 D39 2.04666 -0.00038 -0.00888 -0.00086 -0.00975 2.03692 D40 -2.08186 0.00029 0.00017 -0.00201 -0.00184 -2.08369 D41 2.22006 -0.00022 -0.00227 -0.00600 -0.00828 2.21178 D42 -0.08233 0.00002 -0.00828 0.00202 -0.00627 -0.08860 D43 2.15919 0.00023 -0.00017 0.00071 0.00055 2.15974 D44 0.17792 -0.00029 -0.00261 -0.00328 -0.00590 0.17203 D45 -2.12447 -0.00004 -0.00862 0.00474 -0.00389 -2.12836 D46 -0.04018 0.00001 -0.00163 -0.00056 -0.00218 -0.04236 D47 1.94133 0.00044 -0.00335 0.00774 0.00440 1.94574 D48 -2.03481 -0.00019 -0.00274 0.00112 -0.00163 -2.03644 D49 2.07504 0.00026 -0.00336 0.00113 -0.00222 2.07282 D50 -2.22663 0.00069 -0.00507 0.00943 0.00436 -2.22227 D51 0.08041 0.00006 -0.00446 0.00280 -0.00167 0.07874 D52 -2.15724 -0.00010 -0.00294 -0.00532 -0.00825 -2.16549 D53 -0.17572 0.00033 -0.00465 0.00298 -0.00167 -0.17739 D54 2.13132 -0.00030 -0.00404 -0.00364 -0.00770 2.12362 Item Value Threshold Converged? Maximum Force 0.002967 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.038658 0.001800 NO RMS Displacement 0.010475 0.001200 NO Predicted change in Energy=-8.136436D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331800 -1.148735 0.959091 2 6 0 -0.918641 -1.148083 1.084997 3 6 0 -0.224505 0.056837 1.182674 4 6 0 -0.936270 1.264162 1.157209 5 6 0 -2.327395 1.263798 1.033299 6 6 0 -3.032174 0.056253 0.934053 7 6 0 -2.963824 -2.494639 0.862680 8 6 0 -0.276215 -2.493330 1.103682 9 1 0 0.859531 0.061208 1.277570 10 1 0 -0.398518 2.208217 1.234964 11 1 0 -2.870724 2.207689 1.012888 12 1 0 -4.116173 0.060081 0.837625 13 1 0 -3.688648 -2.667215 1.684794 14 1 0 0.284868 -2.657976 2.048257 15 16 0 -1.610633 -3.651200 0.897805 16 8 0 -1.493505 -4.286759 -0.396526 17 8 0 -1.716836 -4.480296 2.077211 18 1 0 0.492134 -2.591498 0.308444 19 1 0 -3.574852 -2.591659 -0.061706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418756 0.000000 3 C 2.438050 1.393987 0.000000 4 C 2.794428 2.413391 1.401746 0.000000 5 C 2.413679 2.793641 2.429241 1.396632 0.000000 6 C 1.393969 2.437259 2.818656 2.429332 1.401687 7 C 1.490036 2.458742 3.757167 4.280924 3.815757 8 C 2.460542 1.490888 2.551914 3.815401 4.281156 9 H 3.427825 2.159020 1.088190 2.164830 3.415024 10 H 3.883660 3.399672 2.159039 1.089249 2.157119 11 H 3.399841 3.882916 3.414303 2.157123 1.089290 12 H 2.158698 3.427107 3.906936 3.415219 2.164936 13 H 2.161819 3.215658 4.435411 4.828007 4.210738 14 H 3.211081 2.157795 2.894634 4.203369 4.820204 15 S 2.605027 2.603745 3.968885 4.968183 4.968834 16 O 3.519606 3.518048 4.792814 5.791142 5.792103 17 O 3.567586 3.567246 4.859304 5.869795 5.870022 18 H 3.237207 2.162583 2.879501 4.198435 4.830990 19 H 2.160841 3.233310 4.448353 4.828584 4.197587 6 7 8 9 10 6 C 0.000000 7 C 2.552806 0.000000 8 C 3.758251 2.698393 0.000000 9 H 3.906840 4.617633 2.801039 0.000000 10 H 3.414328 5.369939 4.704969 2.488805 0.000000 11 H 2.158925 4.705648 5.370223 4.311872 2.482160 12 H 1.088286 2.802701 4.619087 4.995116 4.311997 13 H 2.900319 1.109516 3.465923 5.319404 5.898910 14 H 4.428460 3.462120 1.110921 2.884121 4.980792 15 S 3.970806 1.780447 1.778685 4.475255 5.992968 16 O 4.795800 2.638016 2.636059 5.219597 6.785681 17 O 4.859754 2.640625 2.640300 5.282268 6.869028 18 H 4.452271 3.501458 1.110136 2.847987 4.968799 19 H 2.880534 1.112320 3.499828 5.338081 5.899937 11 12 13 14 15 11 H 0.000000 12 H 2.488791 0.000000 13 H 4.988501 2.887666 0.000000 14 H 5.891048 5.312497 3.990115 0.000000 15 S 5.993968 4.478276 2.430170 2.429601 0.000000 16 O 6.786828 5.224608 3.431249 3.434022 1.446702 17 O 6.869744 5.282841 2.707267 2.707122 1.445572 18 H 5.902309 5.342976 4.402160 1.753375 2.427333 19 H 4.968329 2.851938 1.751834 4.399293 2.429288 16 17 18 19 16 O 0.000000 17 O 2.491326 0.000000 18 H 2.704378 3.402300 0.000000 19 H 2.705082 3.405016 4.083796 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 -0.698424 -0.710422 0.015761 2 6 0 -0.697889 0.708335 0.016048 3 6 0 -1.902676 1.409411 0.002633 4 6 0 -3.111132 0.699207 -0.009085 5 6 0 -3.111937 -0.697425 -0.009346 6 6 0 -1.904512 -1.409244 0.003557 7 6 0 0.647454 -1.349637 0.030702 8 6 0 0.648339 1.348755 0.032785 9 1 0 -1.906064 2.497595 0.001015 10 1 0 -4.055159 1.242529 -0.017836 11 1 0 -4.056633 -1.239630 -0.020168 12 1 0 -1.909252 -2.497519 0.003311 13 1 0 0.783257 -1.998954 0.920068 14 1 0 0.776978 1.991144 0.929966 15 16 0 1.807655 0.000370 -0.006774 16 8 0 2.495785 0.001878 -1.279339 17 8 0 2.587674 -0.001669 1.210290 18 1 0 0.782156 2.043578 -0.822618 19 1 0 0.779220 -2.040208 -0.831276 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5270436 0.6760423 0.6001759 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9640943184 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002267 0.000189 0.000070 Ang= -0.26 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) = -0.101607263377 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9971 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 0.000131829 0.000392004 0.000502069 2 6 0.000303619 0.000315614 -0.000024751 3 6 -0.000350782 -0.000378655 -0.000023549 4 6 -0.000479838 0.000059951 -0.000055937 5 6 0.000480008 0.000102323 0.000056255 6 6 0.000129834 -0.000512491 -0.000104595 7 6 -0.000520536 -0.000370470 -0.001332574 8 6 0.000262326 0.000504639 0.000514075 9 1 0.000085747 0.000056407 0.000048330 10 1 0.000160039 0.000001626 -0.000037620 11 1 -0.000150736 -0.000009332 0.000028066 12 1 -0.000063345 0.000091820 0.000005706 13 1 0.000073947 0.000017775 0.000039848 14 1 -0.000034541 -0.000305447 -0.000519986 15 16 -0.000350626 0.000594736 -0.001179565 16 8 -0.000092353 -0.000302735 0.000307410 17 8 -0.000025764 -0.000259472 0.000663726 18 1 -0.000092493 0.000029420 0.000202296 19 1 0.000533667 -0.000027713 0.000910796 ------------------------------------------------------------------- Cartesian Forces: Max 0.001332574 RMS 0.000388668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001047651 RMS 0.000173664 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 DE= -9.40D-05 DEPred=-8.14D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 7.18D-02 DXNew= 5.0454D+00 2.1544D-01 Trust test= 1.16D+00 RLast= 7.18D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00866 0.01616 0.01782 0.02084 0.02117 Eigenvalues --- 0.02131 0.02180 0.02188 0.02239 0.03169 Eigenvalues --- 0.03896 0.05821 0.07000 0.07642 0.08080 Eigenvalues --- 0.08422 0.09599 0.09807 0.10092 0.11877 Eigenvalues --- 0.14195 0.15907 0.15998 0.16000 0.16097 Eigenvalues --- 0.18351 0.22000 0.22750 0.23931 0.24091 Eigenvalues --- 0.24635 0.33654 0.33693 0.33805 0.33856 Eigenvalues --- 0.34734 0.35361 0.36437 0.37154 0.37250 Eigenvalues --- 0.38151 0.40827 0.41947 0.44125 0.45618 Eigenvalues --- 0.46619 0.47675 0.50490 0.72222 1.02810 Eigenvalues --- 1.13247 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-6.41478665D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19600 -0.19600 Iteration 1 RMS(Cart)= 0.00164822 RMS(Int)= 0.00000304 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68106 -0.00003 -0.00030 0.00026 -0.00005 2.68101 R2 2.63422 -0.00033 -0.00008 -0.00072 -0.00080 2.63342 R3 2.81576 0.00020 0.00032 0.00025 0.00056 2.81632 R4 2.63425 -0.00035 -0.00016 -0.00072 -0.00087 2.63338 R5 2.81737 -0.00002 -0.00007 -0.00019 -0.00026 2.81711 R6 2.64892 0.00007 0.00038 0.00005 0.00043 2.64935 R7 2.05638 0.00009 -0.00009 0.00032 0.00023 2.05661 R8 2.63925 -0.00031 -0.00033 -0.00055 -0.00088 2.63838 R9 2.05838 0.00008 0.00000 0.00021 0.00021 2.05859 R10 2.64881 0.00008 0.00040 0.00008 0.00048 2.64929 R11 2.05846 0.00007 0.00000 0.00017 0.00017 2.05863 R12 2.05656 0.00006 -0.00008 0.00022 0.00014 2.05670 R13 2.09668 -0.00002 0.00083 -0.00022 0.00061 2.09729 R14 3.36456 -0.00039 0.00146 -0.00091 0.00055 3.36511 R15 2.10198 -0.00105 -0.00066 -0.00268 -0.00334 2.09864 R16 2.09934 -0.00041 0.00028 -0.00124 -0.00096 2.09837 R17 3.36123 0.00033 0.00112 -0.00020 0.00093 3.36215 R18 2.09785 -0.00021 -0.00002 -0.00049 -0.00051 2.09734 R19 2.73387 -0.00015 -0.00008 -0.00006 -0.00014 2.73373 R20 2.73174 0.00069 0.00093 0.00029 0.00122 2.73296 A1 2.09630 0.00004 0.00002 0.00019 0.00020 2.09650 A2 2.01380 0.00012 0.00088 0.00013 0.00100 2.01480 A3 2.17309 -0.00017 -0.00089 -0.00032 -0.00120 2.17189 A4 2.09740 -0.00006 -0.00002 -0.00029 -0.00032 2.09708 A5 2.01518 -0.00012 0.00028 -0.00052 -0.00024 2.01493 A6 2.17061 0.00018 -0.00026 0.00081 0.00056 2.17117 A7 2.08330 0.00007 0.00014 0.00021 0.00034 2.08365 A8 2.10091 0.00002 0.00035 0.00012 0.00047 2.10138 A9 2.09897 -0.00010 -0.00049 -0.00033 -0.00081 2.09816 A10 2.10268 -0.00003 -0.00010 -0.00001 -0.00011 2.10257 A11 2.08807 -0.00013 -0.00036 -0.00074 -0.00110 2.08697 A12 2.09244 0.00015 0.00046 0.00075 0.00121 2.09365 A13 2.10288 -0.00005 -0.00012 -0.00009 -0.00022 2.10266 A14 2.09239 0.00016 0.00048 0.00076 0.00124 2.09363 A15 2.08792 -0.00011 -0.00035 -0.00067 -0.00102 2.08689 A16 2.08381 0.00002 0.00010 0.00000 0.00010 2.08390 A17 2.10028 0.00008 0.00051 0.00038 0.00089 2.10117 A18 2.09910 -0.00010 -0.00061 -0.00037 -0.00099 2.09812 A19 1.94943 -0.00012 0.00011 -0.00171 -0.00160 1.94783 A20 1.83703 -0.00003 -0.00099 0.00006 -0.00094 1.83609 A21 1.94504 0.00020 0.00057 0.00191 0.00248 1.94752 A22 1.96152 0.00000 -0.00029 -0.00071 -0.00099 1.96052 A23 1.81661 0.00000 -0.00123 0.00061 -0.00061 1.81600 A24 1.95761 -0.00005 0.00191 -0.00018 0.00173 1.95934 A25 1.94123 0.00018 0.00066 0.00166 0.00232 1.94354 A26 1.83657 0.00000 -0.00049 0.00038 -0.00012 1.83645 A27 1.94878 0.00004 0.00086 -0.00033 0.00054 1.94932 A28 1.96151 -0.00014 -0.00086 -0.00097 -0.00184 1.95967 A29 1.81977 -0.00009 -0.00090 -0.00079 -0.00169 1.81808 A30 1.95926 0.00002 0.00080 0.00008 0.00087 1.96014 A31 1.72097 0.00004 0.00036 0.00006 0.00041 1.72138 A32 1.90631 0.00003 0.00080 -0.00036 0.00044 1.90675 A33 1.91009 -0.00001 0.00003 0.00020 0.00023 1.91033 A34 1.90583 0.00022 0.00077 0.00071 0.00148 1.90730 A35 1.91138 -0.00017 -0.00094 -0.00044 -0.00138 1.91000 A36 2.07593 -0.00009 -0.00080 -0.00013 -0.00093 2.07501 D1 -0.00125 0.00001 -0.00268 0.00154 -0.00115 -0.00239 D2 3.13926 -0.00001 -0.00175 0.00129 -0.00047 3.13879 D3 3.14154 0.00000 -0.00386 0.00061 -0.00326 3.13828 D4 -0.00114 -0.00002 -0.00293 0.00037 -0.00257 -0.00372 D5 0.00079 -0.00001 0.00153 -0.00118 0.00035 0.00114 D6 -3.14157 0.00000 0.00194 -0.00093 0.00101 -3.14056 D7 3.14108 0.00001 0.00283 -0.00017 0.00266 -3.13945 D8 -0.00129 0.00002 0.00324 0.00008 0.00332 0.00203 D9 2.10381 -0.00006 0.00144 -0.00077 0.00068 2.10449 D10 -0.02954 0.00003 0.00237 0.00103 0.00340 -0.02614 D11 -2.15563 -0.00001 0.00035 0.00013 0.00048 -2.15515 D12 -1.03653 -0.00008 0.00020 -0.00174 -0.00154 -1.03807 D13 3.11331 0.00001 0.00112 0.00006 0.00119 3.11449 D14 0.98721 -0.00003 -0.00089 -0.00083 -0.00173 0.98548 D15 0.00165 -0.00002 0.00195 -0.00152 0.00043 0.00208 D16 -3.13968 -0.00002 0.00218 -0.00159 0.00060 -3.13908 D17 -3.13875 0.00000 0.00093 -0.00125 -0.00031 -3.13906 D18 0.00310 0.00000 0.00117 -0.00131 -0.00015 0.00296 D19 -2.09715 0.00007 0.00292 -0.00156 0.00135 -2.09580 D20 0.03123 0.00000 0.00193 -0.00157 0.00036 0.03159 D21 2.16117 0.00005 0.00308 -0.00142 0.00165 2.16282 D22 1.04330 0.00005 0.00389 -0.00182 0.00207 1.04537 D23 -3.11150 -0.00002 0.00291 -0.00183 0.00107 -3.11043 D24 -0.98156 0.00002 0.00405 -0.00168 0.00237 -0.97920 D25 -0.00164 0.00003 -0.00011 0.00118 0.00108 -0.00056 D26 3.13974 0.00003 0.00044 0.00093 0.00137 3.14111 D27 3.13970 0.00003 -0.00034 0.00125 0.00091 3.14060 D28 -0.00211 0.00002 0.00021 0.00099 0.00120 -0.00091 D29 0.00120 -0.00002 -0.00104 -0.00085 -0.00189 -0.00069 D30 -3.13983 -0.00003 -0.00150 -0.00048 -0.00198 3.14138 D31 -3.14017 -0.00002 -0.00160 -0.00059 -0.00218 3.14083 D32 0.00198 -0.00002 -0.00205 -0.00022 -0.00228 -0.00030 D33 -0.00077 0.00001 0.00032 0.00084 0.00116 0.00039 D34 3.14159 0.00000 -0.00010 0.00060 0.00050 -3.14110 D35 3.14026 0.00002 0.00078 0.00047 0.00125 3.14151 D36 -0.00056 0.00001 0.00036 0.00023 0.00059 0.00003 D37 0.04183 -0.00003 -0.00104 -0.00172 -0.00275 0.03908 D38 -1.94589 -0.00030 -0.00230 -0.00241 -0.00471 -1.95060 D39 2.03692 -0.00020 -0.00191 -0.00211 -0.00402 2.03289 D40 -2.08369 0.00014 -0.00036 0.00074 0.00038 -2.08331 D41 2.21178 -0.00013 -0.00162 0.00005 -0.00158 2.21020 D42 -0.08860 -0.00003 -0.00123 0.00034 -0.00089 -0.08949 D43 2.15974 0.00017 0.00011 0.00055 0.00066 2.16040 D44 0.17203 -0.00010 -0.00116 -0.00014 -0.00130 0.17073 D45 -2.12836 0.00000 -0.00076 0.00016 -0.00061 -2.12897 D46 -0.04236 0.00001 -0.00043 0.00188 0.00146 -0.04090 D47 1.94574 0.00014 0.00086 0.00174 0.00260 1.94834 D48 -2.03644 0.00006 -0.00032 0.00178 0.00146 -2.03498 D49 2.07282 0.00015 -0.00044 0.00360 0.00317 2.07599 D50 -2.22227 0.00028 0.00085 0.00346 0.00431 -2.21796 D51 0.07874 0.00021 -0.00033 0.00350 0.00317 0.08191 D52 -2.16549 -0.00005 -0.00162 0.00199 0.00038 -2.16511 D53 -0.17739 0.00008 -0.00033 0.00185 0.00152 -0.17587 D54 2.12362 0.00001 -0.00151 0.00189 0.00038 2.12400 Item Value Threshold Converged? Maximum Force 0.001048 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.005805 0.001800 NO RMS Displacement 0.001648 0.001200 NO Predicted change in Energy=-8.195931D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331232 -1.148651 0.959582 2 6 0 -0.918091 -1.147809 1.085384 3 6 0 -0.224652 0.057050 1.182170 4 6 0 -0.936641 1.264504 1.156493 5 6 0 -2.327472 1.263785 1.034527 6 6 0 -3.031851 0.055719 0.935169 7 6 0 -2.964247 -2.494160 0.859608 8 6 0 -0.275866 -2.492999 1.103949 9 1 0 0.859553 0.062440 1.276460 10 1 0 -0.397722 2.208170 1.232389 11 1 0 -2.872357 2.206914 1.015663 12 1 0 -4.116013 0.060122 0.839781 13 1 0 -3.689467 -2.666651 1.681827 14 1 0 0.284549 -2.660558 2.047810 15 16 0 -1.610856 -3.650850 0.897441 16 8 0 -1.493323 -4.289825 -0.395086 17 8 0 -1.717294 -4.478267 2.078795 18 1 0 0.493525 -2.591161 0.310094 19 1 0 -3.574723 -2.590917 -0.063044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418730 0.000000 3 C 2.437405 1.393525 0.000000 4 C 2.794096 2.413432 1.401974 0.000000 5 C 2.413603 2.793694 2.428963 1.396168 0.000000 6 C 1.393546 2.437012 2.818046 2.429002 1.401944 7 C 1.490334 2.459754 3.757406 4.280990 3.815525 8 C 2.460212 1.490749 2.551763 3.815522 4.281043 9 H 3.427574 2.158989 1.088310 2.164639 3.414512 10 H 3.883443 3.399263 2.158655 1.089358 2.157532 11 H 3.399379 3.883064 3.414672 2.157537 1.089380 12 H 2.158918 3.427262 3.906396 3.414564 2.164627 13 H 2.161195 3.216077 4.435443 4.827836 4.209793 14 H 3.211295 2.158939 2.897243 4.206170 4.821812 15 S 2.604574 2.603932 3.968773 4.968136 4.968498 16 O 3.521958 3.520646 4.795059 5.793778 5.795013 17 O 3.565936 3.566166 4.858088 5.868515 5.868047 18 H 3.237580 2.162637 2.879118 4.198562 4.831505 19 H 2.161519 3.234059 4.448063 4.828148 4.197502 6 7 8 9 10 6 C 0.000000 7 C 2.551894 0.000000 8 C 3.757646 2.699462 0.000000 9 H 3.906348 4.618594 2.801643 0.000000 10 H 3.414677 5.370095 4.704502 2.487336 0.000000 11 H 2.158601 4.704561 5.370172 4.312069 2.484107 12 H 1.088359 2.802020 4.618976 4.994692 4.312069 13 H 2.898492 1.109839 3.466522 5.320324 5.899276 14 H 4.428843 3.463263 1.110412 2.887963 4.983465 15 S 3.969800 1.780739 1.779175 4.476059 5.992663 16 O 4.797958 2.638614 2.637782 5.222289 6.787706 17 O 4.857260 2.641589 2.639949 5.282225 6.867759 18 H 4.452524 3.502507 1.109866 2.847708 4.967749 19 H 2.880247 1.110553 3.500560 5.338293 5.899383 11 12 13 14 15 11 H 0.000000 12 H 2.487234 0.000000 13 H 4.986289 2.885528 0.000000 14 H 5.892680 5.312851 3.990838 0.000000 15 S 5.993227 4.477773 2.429925 2.428289 0.000000 16 O 6.789666 5.227374 3.430935 3.432650 1.446627 17 O 6.867028 5.280718 2.707213 2.704145 1.446218 18 H 5.903263 5.343942 4.402814 1.751611 2.428237 19 H 4.967506 2.852384 1.750279 4.399379 2.429560 16 17 18 19 16 O 0.000000 17 O 2.491137 0.000000 18 H 2.707454 3.402527 0.000000 19 H 2.707169 3.405819 4.085324 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 -0.698452 -0.709837 0.015901 2 6 0 -0.698155 0.708893 0.016270 3 6 0 -1.902872 1.409154 0.002012 4 6 0 -3.111421 0.698665 -0.010113 5 6 0 -3.111898 -0.697503 -0.008640 6 6 0 -1.903921 -1.408891 0.004156 7 6 0 0.647195 -1.350305 0.027410 8 6 0 0.647995 1.349151 0.033119 9 1 0 -1.907294 2.497453 -0.000118 10 1 0 -4.054998 1.242951 -0.020820 11 1 0 -4.055882 -1.241155 -0.017917 12 1 0 -1.909239 -2.497236 0.004788 13 1 0 0.782846 -2.000123 0.916836 14 1 0 0.779461 1.990692 0.929867 15 16 0 1.807370 0.000189 -0.007090 16 8 0 2.498962 0.002453 -1.277690 17 8 0 2.585514 -0.002048 1.211939 18 1 0 0.781811 2.045253 -0.820893 19 1 0 0.778738 -2.040052 -0.832983 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5269651 0.6760186 0.6001367 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9585081618 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000106 0.000128 -0.000016 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) = -0.101618345445 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9971 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 -0.000190409 0.000145184 0.000135402 2 6 0.000305669 0.000038080 0.000017888 3 6 -0.000085468 -0.000137849 0.000011508 4 6 -0.000199006 0.000099482 -0.000017892 5 6 0.000202897 0.000121206 0.000031288 6 6 -0.000007152 -0.000184908 -0.000008922 7 6 0.000119151 -0.000364973 -0.000234495 8 6 -0.000004048 0.000213157 0.000265661 9 1 0.000049559 0.000010935 0.000043117 10 1 0.000048174 0.000009120 -0.000004997 11 1 -0.000042194 0.000004717 -0.000001857 12 1 -0.000035932 0.000018787 -0.000023093 13 1 0.000083733 -0.000025939 -0.000008624 14 1 0.000053114 -0.000150617 -0.000231205 15 16 -0.000368022 0.000239503 -0.000777144 16 8 -0.000040507 -0.000156952 0.000288395 17 8 -0.000056832 0.000103409 0.000238843 18 1 -0.000082909 0.000031169 0.000038534 19 1 0.000250181 -0.000013513 0.000237594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777144 RMS 0.000180642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513818 RMS 0.000089848 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 DE= -1.11D-05 DEPred=-8.20D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 5.0454D+00 4.8859D-02 Trust test= 1.35D+00 RLast= 1.63D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 ITU= 0 Eigenvalues --- 0.00877 0.01628 0.01773 0.02026 0.02088 Eigenvalues --- 0.02129 0.02181 0.02190 0.02235 0.02655 Eigenvalues --- 0.03786 0.05358 0.07061 0.07755 0.08083 Eigenvalues --- 0.08447 0.09498 0.09778 0.10089 0.11498 Eigenvalues --- 0.13785 0.15895 0.15999 0.16000 0.16180 Eigenvalues --- 0.17943 0.22000 0.22659 0.24035 0.24387 Eigenvalues --- 0.25812 0.33499 0.33656 0.33747 0.33808 Eigenvalues --- 0.34308 0.35410 0.35955 0.36927 0.37250 Eigenvalues --- 0.38280 0.39243 0.41946 0.44527 0.45721 Eigenvalues --- 0.46674 0.47681 0.51026 0.72124 1.03093 Eigenvalues --- 1.12134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-2.05787953D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79632 -0.89741 0.10109 Iteration 1 RMS(Cart)= 0.00185441 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68101 0.00012 0.00012 0.00064 0.00076 2.68178 R2 2.63342 -0.00005 -0.00060 0.00024 -0.00036 2.63306 R3 2.81632 0.00009 0.00028 0.00022 0.00050 2.81683 R4 2.63338 -0.00006 -0.00061 0.00019 -0.00042 2.63296 R5 2.81711 -0.00002 -0.00017 0.00002 -0.00015 2.81696 R6 2.64935 0.00013 0.00015 0.00056 0.00070 2.65005 R7 2.05661 0.00005 0.00023 0.00008 0.00031 2.05692 R8 2.63838 -0.00009 -0.00053 -0.00002 -0.00055 2.63782 R9 2.05859 0.00003 0.00016 0.00003 0.00020 2.05878 R10 2.64929 0.00014 0.00018 0.00059 0.00077 2.65006 R11 2.05863 0.00003 0.00014 0.00002 0.00016 2.05879 R12 2.05670 0.00004 0.00015 0.00006 0.00022 2.05692 R13 2.09729 -0.00006 0.00006 0.00016 0.00022 2.09751 R14 3.36511 -0.00051 -0.00031 -0.00027 -0.00058 3.36453 R15 2.09864 -0.00033 -0.00232 -0.00003 -0.00235 2.09629 R16 2.09837 -0.00015 -0.00091 0.00014 -0.00077 2.09761 R17 3.36215 0.00013 0.00016 0.00010 0.00026 3.36242 R18 2.09734 -0.00009 -0.00040 -0.00005 -0.00045 2.09690 R19 2.73373 -0.00019 -0.00007 -0.00029 -0.00036 2.73337 R20 2.73296 0.00014 0.00049 0.00007 0.00056 2.73352 A1 2.09650 0.00002 0.00015 0.00000 0.00015 2.09665 A2 2.01480 -0.00005 0.00035 -0.00024 0.00011 2.01491 A3 2.17189 0.00004 -0.00050 0.00024 -0.00026 2.17163 A4 2.09708 -0.00003 -0.00024 -0.00012 -0.00037 2.09672 A5 2.01493 -0.00011 -0.00034 -0.00013 -0.00046 2.01447 A6 2.17117 0.00015 0.00058 0.00025 0.00083 2.17200 A7 2.08365 0.00002 0.00020 0.00010 0.00030 2.08395 A8 2.10138 0.00000 0.00019 0.00002 0.00021 2.10160 A9 2.09816 -0.00002 -0.00040 -0.00012 -0.00051 2.09764 A10 2.10257 0.00000 -0.00003 0.00002 -0.00001 2.10256 A11 2.08697 -0.00004 -0.00069 -0.00004 -0.00073 2.08623 A12 2.09365 0.00004 0.00073 0.00002 0.00075 2.09439 A13 2.10266 -0.00001 -0.00011 -0.00001 -0.00012 2.10254 A14 2.09363 0.00004 0.00074 0.00002 0.00076 2.09439 A15 2.08689 -0.00003 -0.00063 -0.00001 -0.00064 2.08625 A16 2.08390 0.00000 0.00002 0.00002 0.00005 2.08395 A17 2.10117 0.00002 0.00044 0.00005 0.00049 2.10166 A18 2.09812 -0.00002 -0.00047 -0.00007 -0.00054 2.09758 A19 1.94783 -0.00008 -0.00133 -0.00022 -0.00155 1.94629 A20 1.83609 0.00013 -0.00023 0.00026 0.00003 1.83612 A21 1.94752 0.00004 0.00168 0.00023 0.00191 1.94943 A22 1.96052 -0.00005 -0.00064 -0.00056 -0.00121 1.95932 A23 1.81600 0.00006 0.00015 0.00033 0.00048 1.81648 A24 1.95934 -0.00011 0.00039 -0.00007 0.00032 1.95966 A25 1.94354 0.00005 0.00151 0.00024 0.00175 1.94529 A26 1.83645 0.00003 0.00016 0.00020 0.00036 1.83680 A27 1.94932 0.00002 -0.00002 0.00022 0.00020 1.94953 A28 1.95967 -0.00006 -0.00102 -0.00035 -0.00137 1.95830 A29 1.81808 -0.00003 -0.00088 -0.00039 -0.00127 1.81681 A30 1.96014 -0.00002 0.00029 0.00009 0.00037 1.96051 A31 1.72138 0.00001 0.00014 -0.00003 0.00011 1.72150 A32 1.90675 0.00007 -0.00006 0.00105 0.00099 1.90774 A33 1.91033 -0.00009 0.00017 -0.00086 -0.00069 1.90964 A34 1.90730 0.00013 0.00078 0.00030 0.00108 1.90838 A35 1.91000 -0.00009 -0.00062 -0.00021 -0.00083 1.90917 A36 2.07501 -0.00002 -0.00033 -0.00021 -0.00054 2.07447 D1 -0.00239 0.00002 0.00047 0.00024 0.00071 -0.00168 D2 3.13879 0.00000 0.00053 0.00032 0.00086 3.13965 D3 3.13828 0.00003 -0.00060 0.00079 0.00020 3.13848 D4 -0.00372 0.00001 -0.00054 0.00088 0.00035 -0.00337 D5 0.00114 -0.00001 -0.00051 0.00010 -0.00041 0.00073 D6 -3.14056 -0.00001 -0.00020 -0.00011 -0.00031 -3.14088 D7 -3.13945 -0.00002 0.00066 -0.00051 0.00015 -3.13930 D8 0.00203 -0.00002 0.00097 -0.00072 0.00025 0.00228 D9 2.10449 -0.00005 -0.00021 -0.00045 -0.00065 2.10383 D10 -0.02614 -0.00002 0.00149 0.00018 0.00167 -0.02447 D11 -2.15515 0.00001 0.00020 -0.00003 0.00017 -2.15498 D12 -1.03807 -0.00004 -0.00133 0.00013 -0.00119 -1.03926 D13 3.11449 -0.00001 0.00036 0.00077 0.00113 3.11562 D14 0.98548 0.00001 -0.00092 0.00055 -0.00036 0.98512 D15 0.00208 -0.00002 -0.00066 -0.00011 -0.00078 0.00131 D16 -3.13908 -0.00003 -0.00065 -0.00042 -0.00107 -3.14015 D17 -3.13906 0.00000 -0.00073 -0.00021 -0.00094 -3.14000 D18 0.00296 -0.00001 -0.00072 -0.00052 -0.00124 0.00172 D19 -2.09580 0.00001 -0.00043 -0.00131 -0.00173 -2.09753 D20 0.03159 0.00000 -0.00071 -0.00147 -0.00218 0.02941 D21 2.16282 0.00001 -0.00027 -0.00111 -0.00138 2.16144 D22 1.04537 -0.00001 -0.00036 -0.00121 -0.00157 1.04379 D23 -3.11043 -0.00002 -0.00065 -0.00138 -0.00202 -3.11245 D24 -0.97920 -0.00001 -0.00021 -0.00102 -0.00122 -0.98042 D25 -0.00056 0.00001 0.00091 -0.00035 0.00057 0.00000 D26 3.14111 0.00001 0.00086 0.00015 0.00101 -3.14106 D27 3.14060 0.00002 0.00090 -0.00004 0.00086 3.14147 D28 -0.00091 0.00002 0.00085 0.00046 0.00131 0.00040 D29 -0.00069 0.00000 -0.00097 0.00069 -0.00028 -0.00096 D30 3.14138 0.00000 -0.00080 0.00016 -0.00064 3.14073 D31 3.14083 0.00001 -0.00092 0.00019 -0.00072 3.14010 D32 -0.00030 0.00000 -0.00075 -0.00034 -0.00109 -0.00139 D33 0.00039 0.00000 0.00076 -0.00056 0.00020 0.00059 D34 -3.14110 0.00000 0.00045 -0.00035 0.00010 -3.14100 D35 3.14151 0.00000 0.00059 -0.00003 0.00056 -3.14111 D36 0.00003 0.00000 0.00028 0.00018 0.00046 0.00049 D37 0.03908 0.00001 -0.00165 -0.00093 -0.00258 0.03649 D38 -1.95060 -0.00016 -0.00256 -0.00158 -0.00415 -1.95475 D39 2.03289 -0.00012 -0.00222 -0.00146 -0.00367 2.02922 D40 -2.08331 0.00006 0.00049 -0.00051 -0.00002 -2.08333 D41 2.21020 -0.00011 -0.00042 -0.00117 -0.00159 2.20861 D42 -0.08949 -0.00007 -0.00007 -0.00104 -0.00111 -0.09061 D43 2.16040 0.00009 0.00047 -0.00052 -0.00005 2.16035 D44 0.17073 -0.00008 -0.00044 -0.00118 -0.00161 0.16912 D45 -2.12897 -0.00004 -0.00009 -0.00105 -0.00114 -2.13010 D46 -0.04090 -0.00001 0.00138 0.00136 0.00274 -0.03816 D47 1.94834 0.00011 0.00163 0.00261 0.00424 1.95258 D48 -2.03498 0.00012 0.00133 0.00240 0.00372 -2.03125 D49 2.07599 0.00005 0.00274 0.00158 0.00433 2.08031 D50 -2.21796 0.00017 0.00299 0.00283 0.00582 -2.21214 D51 0.08191 0.00018 0.00269 0.00262 0.00531 0.08722 D52 -2.16511 -0.00004 0.00113 0.00091 0.00204 -2.16307 D53 -0.17587 0.00008 0.00138 0.00216 0.00354 -0.17233 D54 2.12400 0.00008 0.00108 0.00195 0.00303 2.12702 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.008674 0.001800 NO RMS Displacement 0.001854 0.001200 NO Predicted change in Energy=-3.577219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331013 -1.148415 0.958948 2 6 0 -0.917497 -1.147545 1.085088 3 6 0 -0.224757 0.057354 1.183164 4 6 0 -0.937055 1.265058 1.157571 5 6 0 -2.327544 1.264208 1.035075 6 6 0 -3.031768 0.055660 0.934711 7 6 0 -2.964146 -2.494071 0.857743 8 6 0 -0.275769 -2.492904 1.102192 9 1 0 0.859497 0.063367 1.278726 10 1 0 -0.397490 2.208463 1.233609 11 1 0 -2.873345 2.206917 1.016810 12 1 0 -4.115996 0.060418 0.838805 13 1 0 -3.688782 -2.665925 1.680767 14 1 0 0.286178 -2.662780 2.044249 15 16 0 -1.611241 -3.650784 0.897780 16 8 0 -1.494039 -4.294415 -0.392252 17 8 0 -1.717936 -4.474669 2.081941 18 1 0 0.492634 -2.591069 0.307711 19 1 0 -3.574110 -2.592013 -0.063625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419134 0.000000 3 C 2.437307 1.393301 0.000000 4 C 2.794177 2.413771 1.402345 0.000000 5 C 2.413826 2.794153 2.429021 1.395875 0.000000 6 C 1.393356 2.437306 2.817985 2.429019 1.402352 7 C 1.490601 2.460404 3.757648 4.281361 3.815937 8 C 2.460122 1.490669 2.552052 3.816103 4.281375 9 H 3.427831 2.159053 1.088474 2.164795 3.414472 10 H 3.883630 3.399303 2.158623 1.089461 2.157810 11 H 3.399371 3.883609 3.415159 2.157807 1.089464 12 H 2.159137 3.427861 3.906448 3.414446 2.164762 13 H 2.160416 3.215639 4.434335 4.826838 4.209018 14 H 3.212612 2.159806 2.898560 4.208374 4.824025 15 S 2.604547 2.604337 3.969140 4.968654 4.968812 16 O 3.524710 3.523879 4.799052 5.798269 5.799162 17 O 3.563839 3.564291 4.855576 5.865894 5.865345 18 H 3.237027 2.162531 2.880141 4.199522 4.831731 19 H 2.162156 3.234752 4.448796 4.829325 4.198989 6 7 8 9 10 6 C 0.000000 7 C 2.551789 0.000000 8 C 3.757493 2.699468 0.000000 9 H 3.906449 4.619303 2.802590 0.000000 10 H 3.415161 5.370552 4.704778 2.486663 0.000000 11 H 2.158644 4.704555 5.370568 4.312483 2.485329 12 H 1.088473 2.802237 4.619109 4.994904 4.312454 13 H 2.897463 1.109955 3.466027 5.319540 5.898493 14 H 4.430548 3.464227 1.110007 2.889047 4.985334 15 S 3.969508 1.780432 1.779314 4.477118 5.993059 16 O 4.800895 2.639116 2.638747 5.227003 6.792148 17 O 4.854501 2.640922 2.639536 5.280349 6.864948 18 H 4.451933 3.501609 1.109630 2.850173 4.968412 19 H 2.881142 1.109310 3.499715 5.339458 5.900704 11 12 13 14 15 11 H 0.000000 12 H 2.486630 0.000000 13 H 4.985014 2.885196 0.000000 14 H 5.895097 5.314889 3.991546 0.000000 15 S 5.993308 4.477756 2.428826 2.427086 0.000000 16 O 6.793766 5.230175 3.430201 3.430444 1.446436 17 O 6.863896 5.278551 2.704946 2.702006 1.446516 18 H 5.903668 5.343399 4.401718 1.750237 2.428470 19 H 4.968716 2.853666 1.749719 4.398860 2.428611 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 2.708913 3.403301 0.000000 19 H 2.707926 3.404884 4.083662 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 -0.698543 -0.709621 0.015043 2 6 0 -0.698408 0.709513 0.015255 3 6 0 -1.903281 1.409082 0.002078 4 6 0 -3.112023 0.698186 -0.009754 5 6 0 -3.112226 -0.697688 -0.008381 6 6 0 -1.903664 -1.408902 0.003686 7 6 0 0.647356 -1.350196 0.025590 8 6 0 0.647912 1.349267 0.030535 9 1 0 -1.908470 2.497543 0.000832 10 1 0 -4.055389 1.243043 -0.020569 11 1 0 -4.055770 -1.242284 -0.016817 12 1 0 -1.909222 -2.497360 0.004146 13 1 0 0.782369 -1.999061 0.915954 14 1 0 0.781691 1.992474 0.925242 15 16 0 1.807346 0.000098 -0.007074 16 8 0 2.503526 0.001900 -1.274949 17 8 0 2.581809 -0.001681 1.214651 18 1 0 0.781717 2.044065 -0.824234 19 1 0 0.780117 -2.039586 -0.833295 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5271500 0.6758954 0.6000287 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9494820286 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000107 0.000207 -0.000023 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) = -0.101623916322 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9971 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 -0.000145176 0.000090996 -0.000061087 2 6 0.000038847 0.000010620 0.000052973 3 6 -0.000033969 -0.000027203 0.000029468 4 6 -0.000026290 -0.000024214 -0.000027890 5 6 0.000025925 -0.000034423 0.000030607 6 6 0.000066342 -0.000022812 0.000030404 7 6 0.000450840 -0.000190804 0.000344973 8 6 -0.000090623 0.000091099 0.000114919 9 1 -0.000028773 -0.000006753 0.000007664 10 1 -0.000028409 -0.000016286 0.000017986 11 1 0.000028516 -0.000016761 -0.000019229 12 1 0.000031644 -0.000014976 -0.000016315 13 1 -0.000011129 -0.000051885 -0.000017911 14 1 0.000128317 -0.000032690 0.000002316 15 16 -0.000296662 0.000045159 -0.000378874 16 8 -0.000006643 -0.000099960 0.000139767 17 8 -0.000034004 0.000197633 0.000068641 18 1 -0.000034978 0.000048659 -0.000101760 19 1 -0.000033775 0.000054600 -0.000216653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450840 RMS 0.000121281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354860 RMS 0.000057545 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 DE= -5.57D-06 DEPred=-3.58D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 5.0454D+00 4.8348D-02 Trust test= 1.56D+00 RLast= 1.61D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 1 0 Eigenvalues --- 0.00792 0.01434 0.01641 0.01812 0.02086 Eigenvalues --- 0.02130 0.02162 0.02188 0.02216 0.02263 Eigenvalues --- 0.03611 0.05570 0.07004 0.07788 0.07983 Eigenvalues --- 0.08439 0.09442 0.09798 0.10166 0.12387 Eigenvalues --- 0.13760 0.15963 0.16000 0.16009 0.16355 Eigenvalues --- 0.17523 0.22000 0.22414 0.23879 0.24153 Eigenvalues --- 0.25085 0.33654 0.33718 0.33803 0.33890 Eigenvalues --- 0.35118 0.35648 0.36649 0.37246 0.37901 Eigenvalues --- 0.38231 0.41896 0.42612 0.44903 0.45753 Eigenvalues --- 0.47216 0.47759 0.51561 0.71503 1.03138 Eigenvalues --- 1.09813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-8.78754732D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56812 -0.51555 -0.09685 0.04428 Iteration 1 RMS(Cart)= 0.00226654 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68178 -0.00004 0.00050 -0.00011 0.00039 2.68217 R2 2.63306 -0.00011 -0.00023 -0.00038 -0.00061 2.63245 R3 2.81683 -0.00005 0.00024 -0.00004 0.00020 2.81703 R4 2.63296 -0.00009 -0.00025 -0.00032 -0.00057 2.63238 R5 2.81696 -0.00007 -0.00008 -0.00008 -0.00017 2.81679 R6 2.65005 -0.00005 0.00033 -0.00013 0.00020 2.65025 R7 2.05692 -0.00003 0.00021 -0.00012 0.00009 2.05701 R8 2.63782 -0.00008 -0.00029 -0.00031 -0.00060 2.63722 R9 2.05878 -0.00003 0.00012 -0.00009 0.00003 2.05882 R10 2.65006 -0.00005 0.00037 -0.00015 0.00022 2.65028 R11 2.05879 -0.00003 0.00010 -0.00009 0.00000 2.05879 R12 2.05692 -0.00003 0.00015 -0.00012 0.00003 2.05694 R13 2.09751 0.00000 -0.00003 0.00023 0.00020 2.09771 R14 3.36453 -0.00035 -0.00063 -0.00030 -0.00093 3.36360 R15 2.09629 0.00019 -0.00136 0.00043 -0.00093 2.09536 R16 2.09761 0.00007 -0.00055 0.00030 -0.00025 2.09736 R17 3.36242 0.00007 -0.00006 0.00009 0.00003 3.36244 R18 2.09690 0.00004 -0.00028 0.00015 -0.00013 2.09677 R19 2.73337 -0.00008 -0.00019 -0.00009 -0.00028 2.73309 R20 2.73352 -0.00005 0.00017 0.00006 0.00023 2.73375 A1 2.09665 0.00000 0.00009 0.00001 0.00010 2.09675 A2 2.01491 -0.00006 -0.00008 -0.00009 -0.00017 2.01474 A3 2.17163 0.00005 -0.00001 0.00008 0.00007 2.17170 A4 2.09672 0.00001 -0.00022 -0.00001 -0.00023 2.09649 A5 2.01447 -0.00002 -0.00034 0.00005 -0.00029 2.01418 A6 2.17200 0.00001 0.00056 -0.00004 0.00052 2.17252 A7 2.08395 -0.00001 0.00016 0.00000 0.00016 2.08411 A8 2.10160 0.00000 0.00007 0.00006 0.00013 2.10172 A9 2.09764 0.00001 -0.00022 -0.00006 -0.00028 2.09736 A10 2.10256 0.00000 0.00001 -0.00001 0.00000 2.10256 A11 2.08623 0.00002 -0.00039 0.00000 -0.00040 2.08584 A12 2.09439 -0.00002 0.00038 0.00001 0.00040 2.09479 A13 2.10254 0.00001 -0.00005 0.00000 -0.00005 2.10250 A14 2.09439 -0.00002 0.00039 0.00002 0.00041 2.09479 A15 2.08625 0.00001 -0.00034 -0.00002 -0.00036 2.08590 A16 2.08395 0.00000 0.00001 0.00001 0.00002 2.08397 A17 2.10166 -0.00001 0.00021 0.00002 0.00023 2.10188 A18 2.09758 0.00002 -0.00022 -0.00003 -0.00025 2.09733 A19 1.94629 -0.00003 -0.00099 -0.00018 -0.00117 1.94511 A20 1.83612 0.00011 0.00019 0.00015 0.00034 1.83647 A21 1.94943 -0.00006 0.00109 -0.00015 0.00094 1.95036 A22 1.95932 -0.00004 -0.00067 -0.00031 -0.00098 1.95834 A23 1.81648 0.00004 0.00052 0.00012 0.00064 1.81712 A24 1.95966 -0.00004 -0.00016 0.00035 0.00019 1.95986 A25 1.94529 -0.00001 0.00097 0.00011 0.00107 1.94637 A26 1.83680 -0.00001 0.00031 0.00001 0.00031 1.83712 A27 1.94953 0.00000 -0.00005 -0.00008 -0.00013 1.94940 A28 1.95830 0.00003 -0.00068 0.00005 -0.00063 1.95768 A29 1.81681 0.00000 -0.00061 -0.00017 -0.00078 1.81603 A30 1.96051 -0.00001 0.00008 0.00008 0.00016 1.96067 A31 1.72150 -0.00003 0.00001 -0.00005 -0.00004 1.72146 A32 1.90774 0.00006 0.00040 0.00049 0.00089 1.90864 A33 1.90964 -0.00007 -0.00039 -0.00046 -0.00085 1.90879 A34 1.90838 0.00006 0.00052 0.00030 0.00082 1.90920 A35 1.90917 -0.00004 -0.00033 -0.00023 -0.00056 1.90862 A36 2.07447 0.00001 -0.00018 -0.00005 -0.00022 2.07424 D1 -0.00168 0.00001 0.00095 0.00002 0.00097 -0.00071 D2 3.13965 0.00000 0.00086 0.00040 0.00126 3.14091 D3 3.13848 0.00002 0.00081 0.00051 0.00133 3.13981 D4 -0.00337 0.00002 0.00072 0.00089 0.00161 -0.00176 D5 0.00073 0.00000 -0.00056 -0.00003 -0.00059 0.00014 D6 -3.14088 -0.00001 -0.00056 0.00003 -0.00054 -3.14141 D7 -3.13930 -0.00002 -0.00041 -0.00056 -0.00098 -3.14028 D8 0.00228 -0.00002 -0.00042 -0.00051 -0.00093 0.00136 D9 2.10383 -0.00001 -0.00066 -0.00002 -0.00068 2.10315 D10 -0.02447 -0.00002 0.00059 0.00036 0.00095 -0.02351 D11 -2.15498 -0.00002 0.00005 -0.00008 -0.00004 -2.15501 D12 -1.03926 0.00000 -0.00080 0.00049 -0.00031 -1.03957 D13 3.11562 -0.00001 0.00045 0.00088 0.00133 3.11695 D14 0.98512 0.00000 -0.00010 0.00043 0.00034 0.98546 D15 0.00131 -0.00001 -0.00086 0.00001 -0.00084 0.00046 D16 -3.14015 -0.00001 -0.00107 0.00010 -0.00098 -3.14113 D17 -3.14000 0.00000 -0.00076 -0.00040 -0.00116 -3.14116 D18 0.00172 -0.00001 -0.00097 -0.00032 -0.00129 0.00043 D19 -2.09753 -0.00003 -0.00157 -0.00180 -0.00337 -2.10090 D20 0.02941 -0.00001 -0.00166 -0.00166 -0.00332 0.02609 D21 2.16144 -0.00002 -0.00139 -0.00160 -0.00300 2.15845 D22 1.04379 -0.00004 -0.00166 -0.00140 -0.00307 1.04073 D23 -3.11245 -0.00001 -0.00175 -0.00127 -0.00302 -3.11547 D24 -0.98042 -0.00003 -0.00149 -0.00121 -0.00269 -0.98312 D25 0.00000 0.00000 0.00040 -0.00005 0.00035 0.00036 D26 -3.14106 -0.00001 0.00055 -0.00020 0.00034 -3.14072 D27 3.14147 0.00000 0.00061 -0.00013 0.00048 -3.14124 D28 0.00040 0.00000 0.00076 -0.00028 0.00048 0.00087 D29 -0.00096 0.00000 -0.00002 0.00005 0.00003 -0.00094 D30 3.14073 0.00001 -0.00013 0.00019 0.00006 3.14079 D31 3.14010 0.00001 -0.00017 0.00020 0.00003 3.14014 D32 -0.00139 0.00002 -0.00027 0.00034 0.00007 -0.00132 D33 0.00059 0.00000 0.00010 -0.00001 0.00009 0.00068 D34 -3.14100 0.00000 0.00010 -0.00006 0.00004 -3.14095 D35 -3.14111 -0.00001 0.00021 -0.00015 0.00006 -3.14105 D36 0.00049 0.00000 0.00021 -0.00020 0.00001 0.00050 D37 0.03649 0.00002 -0.00138 -0.00118 -0.00256 0.03393 D38 -1.95475 -0.00006 -0.00208 -0.00165 -0.00374 -1.95848 D39 2.02922 -0.00007 -0.00187 -0.00161 -0.00348 2.02574 D40 -2.08333 0.00000 0.00009 -0.00088 -0.00079 -2.08413 D41 2.20861 -0.00007 -0.00062 -0.00135 -0.00197 2.20665 D42 -0.09061 -0.00008 -0.00040 -0.00131 -0.00171 -0.09231 D43 2.16035 0.00000 -0.00002 -0.00107 -0.00108 2.15927 D44 0.16912 -0.00007 -0.00072 -0.00153 -0.00226 0.16686 D45 -2.13010 -0.00008 -0.00051 -0.00149 -0.00200 -2.13210 D46 -0.03816 -0.00001 0.00173 0.00162 0.00335 -0.03481 D47 1.95258 0.00007 0.00235 0.00224 0.00459 1.95717 D48 -2.03125 0.00010 0.00226 0.00223 0.00450 -2.02676 D49 2.08031 -0.00001 0.00272 0.00179 0.00451 2.08483 D50 -2.21214 0.00007 0.00334 0.00241 0.00575 -2.20639 D51 0.08722 0.00010 0.00326 0.00240 0.00566 0.09288 D52 -2.16307 0.00000 0.00155 0.00167 0.00321 -2.15986 D53 -0.17233 0.00008 0.00216 0.00228 0.00445 -0.16789 D54 2.12702 0.00011 0.00208 0.00228 0.00436 2.13138 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.009039 0.001800 NO RMS Displacement 0.002267 0.001200 NO Predicted change in Energy=-2.197202D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330854 -1.148136 0.957882 2 6 0 -0.917187 -1.147304 1.084669 3 6 0 -0.225027 0.057426 1.184588 4 6 0 -0.937470 1.265173 1.159219 5 6 0 -2.327537 1.264278 1.035537 6 6 0 -3.031560 0.055597 0.933735 7 6 0 -2.963792 -2.493983 0.856424 8 6 0 -0.275737 -2.492721 1.099874 9 1 0 0.859147 0.063769 1.281568 10 1 0 -0.397681 2.208375 1.236426 11 1 0 -2.873787 2.206730 1.017363 12 1 0 -4.115715 0.060540 0.836852 13 1 0 -3.688067 -2.665020 1.680078 14 1 0 0.288870 -2.663940 2.039938 15 16 0 -1.611619 -3.650717 0.898683 16 8 0 -1.495108 -4.299198 -0.388812 17 8 0 -1.718490 -4.470414 2.085881 18 1 0 0.490768 -2.590644 0.303627 19 1 0 -3.573333 -2.592955 -0.064521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419342 0.000000 3 C 2.437065 1.392998 0.000000 4 C 2.793943 2.413714 1.402452 0.000000 5 C 2.413666 2.794142 2.428839 1.395559 0.000000 6 C 1.393035 2.437279 2.817722 2.428812 1.402469 7 C 1.490707 2.460535 3.757421 4.281228 3.815943 8 C 2.459995 1.490582 2.552057 3.816173 4.281245 9 H 3.427769 2.158895 1.088521 2.164757 3.414192 10 H 3.883415 3.399044 2.158490 1.089478 2.157781 11 H 3.399036 3.883602 3.415173 2.157772 1.089466 12 H 2.158998 3.427956 3.906198 3.414132 2.164726 13 H 2.159753 3.214926 4.432817 4.825297 4.207833 14 H 3.214259 2.160392 2.898542 4.209217 4.825485 15 S 2.604557 2.604593 3.969219 4.968735 4.968747 16 O 3.527216 3.526979 4.803006 5.802550 5.802928 17 O 3.561587 3.561961 4.852226 5.862222 5.861813 18 H 3.235804 2.162312 2.881098 4.199907 4.831041 19 H 2.162536 3.235067 4.449263 4.830162 4.200045 6 7 8 9 10 6 C 0.000000 7 C 2.551652 0.000000 8 C 3.757138 2.699056 0.000000 9 H 3.906233 4.619275 2.802966 0.000000 10 H 3.415171 5.370427 4.704659 2.486160 0.000000 11 H 2.158532 4.704329 5.370430 4.312411 2.485778 12 H 1.088486 2.802302 4.618847 4.994701 4.312381 13 H 2.896513 1.110060 3.465590 5.318107 5.896901 14 H 4.432248 3.465457 1.109873 2.888034 4.985623 15 S 3.969160 1.779941 1.779329 4.477577 5.993052 16 O 4.803547 2.639403 2.639396 5.231460 6.796635 17 O 4.851429 2.639814 2.639131 5.277305 6.860927 18 H 4.450441 3.499844 1.109562 2.852715 4.968907 19 H 2.881816 1.108817 3.498570 5.340133 5.901694 11 12 13 14 15 11 H 0.000000 12 H 2.486182 0.000000 13 H 4.983593 2.884891 0.000000 14 H 5.896736 5.317008 3.993185 0.000000 15 S 5.993066 4.477471 2.427718 2.426530 0.000000 16 O 6.797440 5.232318 3.429273 3.428625 1.446287 17 O 6.860080 5.276012 2.702472 2.700917 1.446639 18 H 5.902919 5.341609 4.400319 1.749545 2.428554 19 H 4.969589 2.854415 1.749852 4.398908 2.427950 16 17 18 19 16 O 0.000000 17 O 2.490647 0.000000 18 H 2.709674 3.404524 0.000000 19 H 2.708404 3.404338 4.080741 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 -0.698664 -0.709493 0.013741 2 6 0 -0.698642 0.709849 0.013856 3 6 0 -1.903485 1.408893 0.002259 4 6 0 -3.112218 0.697759 -0.008927 5 6 0 -3.112203 -0.697800 -0.008053 6 6 0 -1.903386 -1.408830 0.002890 7 6 0 0.647492 -1.349773 0.024305 8 6 0 0.647757 1.349282 0.026892 9 1 0 -1.909158 2.497399 0.001859 10 1 0 -4.055476 1.242855 -0.018833 11 1 0 -4.055450 -1.242922 -0.016031 12 1 0 -1.908993 -2.497301 0.002922 13 1 0 0.781758 -1.997752 0.915558 14 1 0 0.782949 1.995431 0.919098 15 16 0 1.807290 0.000075 -0.006821 16 8 0 2.508161 0.000823 -1.271940 17 8 0 2.577491 -0.000910 1.217742 18 1 0 0.781290 2.041605 -0.829837 19 1 0 0.781296 -2.039134 -0.833805 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276327 0.6758798 0.6000309 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9573563904 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000206 0.000225 -0.000022 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101627251140 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9971 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 -0.000052637 -0.000106466 -0.000134210 2 6 -0.000122734 -0.000126765 0.000050054 3 6 0.000139364 0.000050601 0.000038386 4 6 0.000133687 0.000025425 0.000003586 5 6 -0.000133107 0.000009394 -0.000002821 6 6 -0.000056275 0.000087237 0.000037729 7 6 0.000455754 -0.000049236 0.000535609 8 6 -0.000034164 -0.000003894 0.000039476 9 1 -0.000035509 -0.000012442 -0.000012372 10 1 -0.000049703 -0.000002279 0.000022501 11 1 0.000045538 0.000001807 -0.000017380 12 1 0.000026036 -0.000024256 -0.000009101 13 1 -0.000092661 -0.000066801 -0.000044883 14 1 0.000135458 0.000034117 0.000095944 15 16 -0.000202180 -0.000069646 -0.000082200 16 8 0.000023043 -0.000072024 0.000011636 17 8 -0.000000231 0.000174492 0.000008478 18 1 -0.000015548 0.000055405 -0.000158976 19 1 -0.000164132 0.000095330 -0.000381455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535609 RMS 0.000131693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398541 RMS 0.000057795 Search for a local minimum. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 DE= -3.33D-06 DEPred=-2.20D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 5.0454D+00 5.4147D-02 Trust test= 1.52D+00 RLast= 1.80D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 1 0 Eigenvalues --- 0.00513 0.01126 0.01641 0.01800 0.02086 Eigenvalues --- 0.02129 0.02156 0.02188 0.02190 0.02247 Eigenvalues --- 0.03446 0.05780 0.07070 0.07666 0.08116 Eigenvalues --- 0.08439 0.09388 0.09724 0.10193 0.12722 Eigenvalues --- 0.13863 0.15993 0.16000 0.16048 0.16169 Eigenvalues --- 0.17761 0.22000 0.22641 0.23598 0.24113 Eigenvalues --- 0.24911 0.33654 0.33706 0.33806 0.33902 Eigenvalues --- 0.35054 0.35508 0.36706 0.37245 0.37700 Eigenvalues --- 0.38335 0.41943 0.44003 0.45322 0.46395 Eigenvalues --- 0.47662 0.50365 0.57037 0.72538 1.02650 Eigenvalues --- 1.08277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-7.92381344D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.44957 -1.32742 -0.82055 0.79642 -0.09802 Iteration 1 RMS(Cart)= 0.00377257 RMS(Int)= 0.00000786 Iteration 2 RMS(Cart)= 0.00000918 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68217 -0.00002 0.00055 -0.00011 0.00044 2.68261 R2 2.63245 0.00008 -0.00040 0.00008 -0.00032 2.63213 R3 2.81703 -0.00008 0.00012 -0.00014 -0.00002 2.81701 R4 2.63238 0.00009 -0.00035 0.00011 -0.00024 2.63215 R5 2.81679 -0.00005 -0.00011 -0.00011 -0.00022 2.81657 R6 2.65025 0.00002 0.00027 0.00010 0.00037 2.65062 R7 2.05701 -0.00004 -0.00004 0.00002 -0.00001 2.05699 R8 2.63722 0.00010 -0.00049 0.00030 -0.00019 2.63704 R9 2.05882 -0.00003 -0.00007 0.00006 -0.00001 2.05880 R10 2.65028 0.00002 0.00028 0.00010 0.00037 2.65066 R11 2.05879 -0.00002 -0.00009 0.00007 -0.00002 2.05877 R12 2.05694 -0.00003 -0.00007 0.00005 -0.00002 2.05692 R13 2.09771 0.00004 0.00030 0.00002 0.00032 2.09803 R14 3.36360 -0.00012 -0.00107 -0.00018 -0.00125 3.36235 R15 2.09536 0.00040 0.00037 0.00005 0.00042 2.09578 R16 2.09736 0.00014 0.00035 -0.00014 0.00020 2.09756 R17 3.36244 0.00007 -0.00001 0.00012 0.00011 3.36256 R18 2.09677 0.00010 0.00010 0.00009 0.00019 2.09696 R19 2.73309 0.00002 -0.00040 0.00013 -0.00027 2.73282 R20 2.73375 -0.00009 0.00002 0.00006 0.00008 2.73383 A1 2.09675 -0.00001 0.00003 0.00003 0.00006 2.09681 A2 2.01474 -0.00003 -0.00050 0.00009 -0.00042 2.01432 A3 2.17170 0.00004 0.00047 -0.00012 0.00036 2.17206 A4 2.09649 0.00004 -0.00017 0.00010 -0.00006 2.09643 A5 2.01418 0.00003 -0.00017 0.00005 -0.00012 2.01406 A6 2.17252 -0.00007 0.00033 -0.00016 0.00018 2.17270 A7 2.08411 -0.00003 0.00010 -0.00006 0.00003 2.08414 A8 2.10172 0.00000 0.00006 0.00005 0.00011 2.10183 A9 2.09736 0.00003 -0.00015 0.00001 -0.00014 2.09722 A10 2.10256 0.00000 0.00002 -0.00003 -0.00001 2.10255 A11 2.08584 0.00004 -0.00007 -0.00001 -0.00008 2.08576 A12 2.09479 -0.00004 0.00005 0.00004 0.00009 2.09488 A13 2.10250 0.00001 0.00000 -0.00001 -0.00001 2.10248 A14 2.09479 -0.00004 0.00005 0.00004 0.00010 2.09489 A15 2.08590 0.00004 -0.00006 -0.00003 -0.00009 2.08581 A16 2.08397 0.00000 0.00002 -0.00002 -0.00001 2.08397 A17 2.10188 -0.00002 0.00003 0.00004 0.00007 2.10196 A18 2.09733 0.00003 -0.00005 -0.00002 -0.00007 2.09726 A19 1.94511 0.00002 -0.00072 -0.00016 -0.00088 1.94424 A20 1.83647 0.00006 0.00066 -0.00004 0.00062 1.83708 A21 1.95036 -0.00009 0.00014 -0.00017 -0.00003 1.95033 A22 1.95834 -0.00001 -0.00102 0.00020 -0.00082 1.95752 A23 1.81712 0.00000 0.00080 -0.00027 0.00052 1.81765 A24 1.95986 0.00002 0.00007 0.00046 0.00053 1.96038 A25 1.94637 -0.00004 0.00048 0.00024 0.00072 1.94709 A26 1.83712 -0.00003 0.00034 -0.00011 0.00022 1.83734 A27 1.94940 -0.00001 -0.00010 -0.00045 -0.00055 1.94885 A28 1.95768 0.00007 -0.00022 0.00044 0.00022 1.95790 A29 1.81603 0.00001 -0.00056 0.00008 -0.00048 1.81555 A30 1.96067 0.00000 0.00006 -0.00019 -0.00012 1.96055 A31 1.72146 -0.00002 -0.00016 0.00008 -0.00008 1.72138 A32 1.90864 0.00004 0.00151 -0.00026 0.00125 1.90989 A33 1.90879 -0.00004 -0.00147 0.00019 -0.00128 1.90751 A34 1.90920 -0.00001 0.00067 0.00004 0.00071 1.90991 A35 1.90862 -0.00001 -0.00041 -0.00026 -0.00068 1.90794 A36 2.07424 0.00003 -0.00014 0.00019 0.00005 2.07429 D1 -0.00071 0.00000 0.00095 0.00039 0.00135 0.00063 D2 3.14091 0.00000 0.00138 0.00057 0.00195 -3.14033 D3 3.13981 0.00001 0.00229 0.00026 0.00255 -3.14083 D4 -0.00176 0.00001 0.00271 0.00044 0.00315 0.00139 D5 0.00014 0.00000 -0.00038 -0.00039 -0.00077 -0.00063 D6 -3.14141 0.00000 -0.00055 -0.00026 -0.00080 3.14097 D7 -3.14028 -0.00001 -0.00184 -0.00024 -0.00208 3.14082 D8 0.00136 -0.00001 -0.00201 -0.00011 -0.00212 -0.00077 D9 2.10315 0.00002 -0.00082 0.00086 0.00004 2.10319 D10 -0.02351 -0.00001 0.00040 0.00074 0.00114 -0.02238 D11 -2.15501 -0.00002 -0.00019 0.00031 0.00012 -2.15489 D12 -1.03957 0.00003 0.00058 0.00073 0.00130 -1.03827 D13 3.11695 0.00000 0.00180 0.00060 0.00240 3.11935 D14 0.98546 -0.00001 0.00121 0.00017 0.00138 0.98684 D15 0.00046 0.00001 -0.00064 -0.00022 -0.00086 -0.00040 D16 -3.14113 0.00000 -0.00087 -0.00003 -0.00090 3.14115 D17 -3.14116 0.00000 -0.00111 -0.00042 -0.00152 3.14050 D18 0.00043 0.00000 -0.00134 -0.00023 -0.00156 -0.00113 D19 -2.10090 -0.00005 -0.00458 -0.00198 -0.00656 -2.10746 D20 0.02609 -0.00001 -0.00436 -0.00139 -0.00575 0.02034 D21 2.15845 -0.00004 -0.00413 -0.00195 -0.00608 2.15237 D22 1.04073 -0.00005 -0.00414 -0.00180 -0.00593 1.03480 D23 -3.11547 0.00000 -0.00392 -0.00120 -0.00512 -3.12059 D24 -0.98312 -0.00003 -0.00368 -0.00176 -0.00544 -0.98856 D25 0.00036 -0.00001 -0.00022 0.00005 -0.00018 0.00018 D26 -3.14072 -0.00001 -0.00011 -0.00020 -0.00032 -3.14104 D27 -3.14124 -0.00001 0.00000 -0.00014 -0.00014 -3.14137 D28 0.00087 -0.00001 0.00011 -0.00039 -0.00028 0.00060 D29 -0.00094 0.00001 0.00080 -0.00005 0.00076 -0.00018 D30 3.14079 0.00001 0.00064 0.00015 0.00079 3.14158 D31 3.14014 0.00001 0.00069 0.00021 0.00090 3.14103 D32 -0.00132 0.00002 0.00052 0.00040 0.00093 -0.00039 D33 0.00068 0.00000 -0.00049 0.00022 -0.00027 0.00041 D34 -3.14095 0.00000 -0.00032 0.00009 -0.00024 -3.14119 D35 -3.14105 -0.00001 -0.00032 0.00002 -0.00031 -3.14135 D36 0.00050 0.00000 -0.00016 -0.00011 -0.00027 0.00024 D37 0.03393 0.00000 -0.00263 -0.00137 -0.00399 0.02994 D38 -1.95848 0.00001 -0.00378 -0.00137 -0.00515 -1.96363 D39 2.02574 -0.00003 -0.00363 -0.00156 -0.00519 2.02055 D40 -2.08413 -0.00005 -0.00160 -0.00126 -0.00286 -2.08698 D41 2.20665 -0.00005 -0.00276 -0.00126 -0.00401 2.20263 D42 -0.09231 -0.00009 -0.00261 -0.00145 -0.00406 -0.09637 D43 2.15927 -0.00006 -0.00198 -0.00134 -0.00333 2.15594 D44 0.16686 -0.00006 -0.00314 -0.00134 -0.00448 0.16238 D45 -2.13210 -0.00010 -0.00299 -0.00154 -0.00453 -2.13662 D46 -0.03481 0.00000 0.00397 0.00158 0.00555 -0.02925 D47 1.95717 0.00004 0.00578 0.00135 0.00713 1.96430 D48 -2.02676 0.00006 0.00580 0.00143 0.00722 -2.01953 D49 2.08483 -0.00002 0.00464 0.00205 0.00670 2.09152 D50 -2.20639 0.00001 0.00646 0.00182 0.00828 -2.19811 D51 0.09288 0.00003 0.00647 0.00189 0.00837 0.10124 D52 -2.15986 0.00004 0.00384 0.00232 0.00616 -2.15370 D53 -0.16789 0.00008 0.00565 0.00209 0.00774 -0.16015 D54 2.13138 0.00009 0.00567 0.00216 0.00783 2.13921 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.014257 0.001800 NO RMS Displacement 0.003772 0.001200 NO Predicted change in Energy=-1.370110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330818 -1.147982 0.956048 2 6 0 -0.917020 -1.147234 1.083965 3 6 0 -0.225223 0.057313 1.186801 4 6 0 -0.937838 1.265202 1.162211 5 6 0 -2.327595 1.264371 1.036196 6 6 0 -3.031489 0.055579 0.932122 7 6 0 -2.963255 -2.494074 0.854883 8 6 0 -0.275560 -2.492545 1.096178 9 1 0 0.858788 0.063750 1.285494 10 1 0 -0.398207 2.208270 1.242013 11 1 0 -2.873931 2.206758 1.017900 12 1 0 -4.115486 0.060624 0.833641 13 1 0 -3.688083 -2.663973 1.678517 14 1 0 0.294139 -2.664297 2.033196 15 16 0 -1.612109 -3.650849 0.900754 16 8 0 -1.496524 -4.306644 -0.382954 17 8 0 -1.719065 -4.463685 2.092704 18 1 0 0.487142 -2.589919 0.296083 19 1 0 -3.572045 -2.593810 -0.066742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419574 0.000000 3 C 2.437112 1.392871 0.000000 4 C 2.793986 2.413794 1.402648 0.000000 5 C 2.413686 2.794252 2.428917 1.395459 0.000000 6 C 1.392865 2.437375 2.817799 2.428889 1.402667 7 C 1.490695 2.460394 3.757201 4.281229 3.816129 8 C 2.459994 1.490463 2.551964 3.816233 4.281222 9 H 3.427888 2.158839 1.088514 2.164844 3.414188 10 H 3.883451 3.399052 2.158608 1.089471 2.157741 11 H 3.398982 3.883700 3.415303 2.157733 1.089454 12 H 2.158878 3.428086 3.906262 3.414149 2.164853 13 H 2.159249 3.214464 4.431543 4.823778 4.206588 14 H 3.217119 2.160885 2.897116 4.209197 4.827207 15 S 2.604600 2.604766 3.969350 4.968960 4.968868 16 O 3.530739 3.531225 4.808790 5.809057 5.808690 17 O 3.558105 3.558044 4.846818 5.856303 5.856376 18 H 3.233518 2.161891 2.882479 4.200323 4.829707 19 H 2.162674 3.235099 4.449836 4.831289 4.201272 6 7 8 9 10 6 C 0.000000 7 C 2.551735 0.000000 8 C 3.756992 2.698505 0.000000 9 H 3.906301 4.619080 2.803074 0.000000 10 H 3.415302 5.370417 4.704675 2.486140 0.000000 11 H 2.158646 4.704505 5.370391 4.312456 2.485848 12 H 1.088474 2.802601 4.618726 4.994756 4.312461 13 H 2.895546 1.110231 3.466095 5.316857 5.895131 14 H 4.435075 3.468142 1.109981 2.884463 4.984699 15 S 3.969034 1.779278 1.779388 4.477901 5.993271 16 O 4.807758 2.639877 2.639989 5.237514 6.803744 17 O 4.846974 2.638101 2.638592 5.272057 6.854439 18 H 4.447918 3.496668 1.109662 2.856399 4.970035 19 H 2.882567 1.109038 3.497062 5.340734 5.903055 11 12 13 14 15 11 H 0.000000 12 H 2.486222 0.000000 13 H 4.982296 2.884427 0.000000 14 H 5.898700 5.320613 3.997985 0.000000 15 S 5.993119 4.477325 2.426624 2.426827 0.000000 16 O 6.803238 5.235657 3.427967 3.426595 1.446144 17 O 6.854468 5.272329 2.699545 2.700801 1.446681 18 H 5.901351 5.338403 4.398762 1.749384 2.428591 19 H 4.970842 2.855178 1.750518 4.400236 2.427906 16 17 18 19 16 O 0.000000 17 O 2.490595 0.000000 18 H 2.709828 3.406787 0.000000 19 H 2.709534 3.404874 4.075372 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 -0.698698 -0.709552 0.011405 2 6 0 -0.698752 0.710022 0.011503 3 6 0 -1.903590 1.408860 0.002482 4 6 0 -3.112442 0.697520 -0.007160 5 6 0 -3.112282 -0.697939 -0.007524 6 6 0 -1.903203 -1.408939 0.001526 7 6 0 0.647746 -1.349190 0.022524 8 6 0 0.647613 1.349314 0.020833 9 1 0 -1.909515 2.497357 0.002929 10 1 0 -4.055718 1.242608 -0.014751 11 1 0 -4.055416 -1.243240 -0.015029 12 1 0 -1.908759 -2.497398 0.000821 13 1 0 0.781066 -1.996998 0.914255 14 1 0 0.783570 2.000983 0.909035 15 16 0 1.807321 0.000029 -0.006175 16 8 0 2.515142 -0.000762 -1.267254 17 8 0 2.570668 0.000430 1.222722 18 1 0 0.780547 2.036831 -0.839979 19 1 0 0.782264 -2.038538 -0.835770 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5278668 0.6758574 0.6000218 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9597375568 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000329 0.000347 -0.000020 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101631616453 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9971 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 0.000127446 -0.000152164 -0.000078608 2 6 -0.000246555 -0.000089689 0.000006617 3 6 0.000107804 0.000148784 0.000025395 4 6 0.000160782 -0.000057944 0.000018598 5 6 -0.000162046 -0.000071161 -0.000027421 6 6 -0.000036273 0.000191427 0.000034959 7 6 0.000154216 0.000112764 0.000356507 8 6 0.000103822 -0.000081869 -0.000025480 9 1 -0.000033678 -0.000011352 -0.000021499 10 1 -0.000047061 -0.000005013 0.000010306 11 1 0.000041981 -0.000000102 -0.000004554 12 1 0.000020296 -0.000016751 0.000004509 13 1 -0.000132107 -0.000070559 -0.000101231 14 1 0.000050898 0.000054969 0.000063991 15 16 -0.000034049 -0.000111245 0.000279293 16 8 0.000033327 -0.000040575 -0.000118290 17 8 0.000036441 0.000054871 -0.000014924 18 1 -0.000023432 0.000049211 -0.000135497 19 1 -0.000121813 0.000096397 -0.000272670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356507 RMS 0.000111843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284791 RMS 0.000053017 Search for a local minimum. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 DE= -4.37D-06 DEPred=-1.37D-06 R= 3.19D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 5.0454D+00 9.0283D-02 Trust test= 3.19D+00 RLast= 3.01D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 1 0 Eigenvalues --- 0.00288 0.01013 0.01644 0.01802 0.02085 Eigenvalues --- 0.02115 0.02143 0.02186 0.02193 0.02242 Eigenvalues --- 0.03280 0.05900 0.07105 0.07661 0.08263 Eigenvalues --- 0.08499 0.09325 0.09625 0.10167 0.11935 Eigenvalues --- 0.14165 0.15890 0.16000 0.16001 0.16124 Eigenvalues --- 0.18666 0.22000 0.22928 0.24013 0.24310 Eigenvalues --- 0.26137 0.33654 0.33705 0.33808 0.33904 Eigenvalues --- 0.34688 0.35401 0.36691 0.37205 0.37360 Eigenvalues --- 0.38365 0.41939 0.43056 0.45517 0.46729 Eigenvalues --- 0.47218 0.47696 0.55510 0.73853 1.02752 Eigenvalues --- 1.10685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-6.73829782D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.33916 -1.73914 -0.06373 0.73708 -0.27337 Iteration 1 RMS(Cart)= 0.00433985 RMS(Int)= 0.00001016 Iteration 2 RMS(Cart)= 0.00001215 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68261 -0.00008 0.00006 -0.00013 -0.00007 2.68254 R2 2.63213 0.00012 -0.00024 0.00022 -0.00002 2.63211 R3 2.81701 -0.00004 -0.00019 0.00011 -0.00008 2.81693 R4 2.63215 0.00011 -0.00013 0.00016 0.00003 2.63217 R5 2.81657 0.00000 -0.00024 0.00012 -0.00012 2.81645 R6 2.65062 -0.00007 0.00021 -0.00020 0.00000 2.65062 R7 2.05699 -0.00004 -0.00014 0.00000 -0.00014 2.05685 R8 2.63704 0.00008 0.00000 -0.00007 -0.00007 2.63697 R9 2.05880 -0.00003 -0.00007 -0.00004 -0.00011 2.05869 R10 2.65066 -0.00008 0.00018 -0.00020 -0.00001 2.65065 R11 2.05877 -0.00002 -0.00006 -0.00004 -0.00010 2.05867 R12 2.05692 -0.00002 -0.00010 0.00001 -0.00009 2.05683 R13 2.09803 0.00002 0.00042 -0.00010 0.00032 2.09835 R14 3.36235 0.00015 -0.00089 0.00008 -0.00081 3.36154 R15 2.09578 0.00028 0.00111 -0.00014 0.00097 2.09675 R16 2.09756 0.00007 0.00047 -0.00027 0.00020 2.09776 R17 3.36256 0.00004 0.00027 0.00020 0.00047 3.36303 R18 2.09696 0.00008 0.00037 0.00000 0.00037 2.09733 R19 2.73282 0.00013 -0.00012 0.00009 -0.00003 2.73279 R20 2.73383 -0.00005 0.00008 0.00005 0.00014 2.73397 A1 2.09681 -0.00002 0.00002 -0.00004 -0.00002 2.09679 A2 2.01432 0.00002 -0.00027 0.00005 -0.00022 2.01410 A3 2.17206 0.00000 0.00025 -0.00001 0.00024 2.17230 A4 2.09643 0.00003 0.00009 0.00000 0.00009 2.09651 A5 2.01406 0.00006 0.00010 0.00000 0.00010 2.01416 A6 2.17270 -0.00009 -0.00019 0.00000 -0.00019 2.17251 A7 2.08414 -0.00002 -0.00007 -0.00003 -0.00010 2.08404 A8 2.10183 0.00000 0.00012 -0.00002 0.00010 2.10193 A9 2.09722 0.00002 -0.00005 0.00005 0.00000 2.09722 A10 2.10255 0.00001 -0.00003 0.00005 0.00002 2.10257 A11 2.08576 0.00004 0.00008 0.00006 0.00015 2.08590 A12 2.09488 -0.00004 -0.00005 -0.00012 -0.00017 2.09471 A13 2.10248 0.00001 0.00000 0.00005 0.00005 2.10253 A14 2.09489 -0.00004 -0.00004 -0.00011 -0.00016 2.09473 A15 2.08581 0.00003 0.00004 0.00007 0.00011 2.08592 A16 2.08397 0.00000 -0.00001 -0.00003 -0.00004 2.08393 A17 2.10196 -0.00002 0.00002 0.00001 0.00003 2.10199 A18 2.09726 0.00002 -0.00001 0.00002 0.00001 2.09727 A19 1.94424 0.00007 -0.00042 0.00026 -0.00016 1.94408 A20 1.83708 -0.00003 0.00042 0.00003 0.00045 1.83753 A21 1.95033 -0.00007 -0.00062 -0.00009 -0.00071 1.94962 A22 1.95752 0.00001 -0.00042 0.00016 -0.00026 1.95726 A23 1.81765 -0.00004 0.00006 -0.00028 -0.00022 1.81743 A24 1.96038 0.00007 0.00095 -0.00008 0.00088 1.96126 A25 1.94709 -0.00003 0.00036 0.00010 0.00047 1.94755 A26 1.83734 -0.00004 -0.00003 0.00003 -0.00002 1.83732 A27 1.94885 -0.00002 -0.00064 -0.00021 -0.00085 1.94800 A28 1.95790 0.00005 0.00067 0.00010 0.00078 1.95867 A29 1.81555 0.00002 -0.00020 0.00022 0.00002 1.81558 A30 1.96055 0.00001 -0.00016 -0.00024 -0.00040 1.96015 A31 1.72138 -0.00001 -0.00003 -0.00005 -0.00009 1.72129 A32 1.90989 -0.00001 0.00098 -0.00014 0.00085 1.91074 A33 1.90751 0.00003 -0.00099 -0.00005 -0.00104 1.90647 A34 1.90991 -0.00007 0.00053 -0.00019 0.00034 1.91024 A35 1.90794 0.00003 -0.00068 0.00015 -0.00052 1.90742 A36 2.07429 0.00002 0.00015 0.00023 0.00038 2.07467 D1 0.00063 -0.00001 0.00077 0.00016 0.00093 0.00157 D2 -3.14033 0.00001 0.00158 0.00004 0.00162 -3.13871 D3 -3.14083 -0.00002 0.00190 0.00006 0.00196 -3.13887 D4 0.00139 0.00000 0.00271 -0.00006 0.00265 0.00404 D5 -0.00063 0.00000 -0.00051 -0.00002 -0.00052 -0.00115 D6 3.14097 0.00000 -0.00044 -0.00011 -0.00055 3.14042 D7 3.14082 0.00001 -0.00174 0.00010 -0.00164 3.13918 D8 -0.00077 0.00001 -0.00168 0.00001 -0.00167 -0.00244 D9 2.10319 0.00006 0.00082 0.00152 0.00234 2.10553 D10 -0.02238 0.00003 0.00130 0.00116 0.00245 -0.01992 D11 -2.15489 0.00001 0.00023 0.00128 0.00151 -2.15338 D12 -1.03827 0.00005 0.00200 0.00141 0.00341 -1.03486 D13 3.11935 0.00002 0.00248 0.00104 0.00353 3.12288 D14 0.98684 0.00000 0.00141 0.00117 0.00258 0.98942 D15 -0.00040 0.00001 -0.00034 -0.00006 -0.00041 -0.00081 D16 3.14115 0.00001 -0.00016 -0.00020 -0.00036 3.14079 D17 3.14050 0.00000 -0.00123 0.00007 -0.00116 3.13934 D18 -0.00113 0.00000 -0.00104 -0.00007 -0.00112 -0.00225 D19 -2.10746 -0.00004 -0.00627 -0.00126 -0.00753 -2.11499 D20 0.02034 -0.00002 -0.00527 -0.00106 -0.00633 0.01401 D21 2.15237 -0.00005 -0.00585 -0.00147 -0.00731 2.14506 D22 1.03480 -0.00003 -0.00542 -0.00139 -0.00681 1.02799 D23 -3.12059 -0.00001 -0.00442 -0.00119 -0.00561 -3.12620 D24 -0.98856 -0.00003 -0.00500 -0.00159 -0.00659 -0.99515 D25 0.00018 -0.00001 -0.00035 -0.00018 -0.00053 -0.00035 D26 -3.14104 -0.00001 -0.00065 0.00004 -0.00061 3.14154 D27 -3.14137 -0.00001 -0.00053 -0.00004 -0.00057 3.14124 D28 0.00060 -0.00001 -0.00084 0.00018 -0.00066 -0.00006 D29 -0.00018 0.00001 0.00061 0.00033 0.00094 0.00076 D30 3.14158 0.00001 0.00079 0.00005 0.00084 -3.14077 D31 3.14103 0.00000 0.00093 0.00011 0.00103 -3.14112 D32 -0.00039 0.00000 0.00110 -0.00017 0.00093 0.00053 D33 0.00041 0.00000 -0.00018 -0.00023 -0.00041 0.00000 D34 -3.14119 0.00000 -0.00024 -0.00013 -0.00038 -3.14157 D35 -3.14135 0.00000 -0.00035 0.00005 -0.00030 3.14153 D36 0.00024 0.00000 -0.00042 0.00014 -0.00027 -0.00004 D37 0.02994 -0.00003 -0.00388 -0.00155 -0.00543 0.02450 D38 -1.96363 0.00005 -0.00477 -0.00127 -0.00604 -1.96967 D39 2.02055 0.00000 -0.00496 -0.00143 -0.00639 2.01417 D40 -2.08698 -0.00010 -0.00339 -0.00199 -0.00538 -2.09236 D41 2.20263 -0.00002 -0.00428 -0.00170 -0.00599 2.19664 D42 -0.09637 -0.00007 -0.00448 -0.00186 -0.00633 -0.10270 D43 2.15594 -0.00011 -0.00382 -0.00169 -0.00551 2.15043 D44 0.16238 -0.00002 -0.00471 -0.00141 -0.00612 0.15626 D45 -2.13662 -0.00007 -0.00490 -0.00156 -0.00646 -2.14309 D46 -0.02925 0.00003 0.00522 0.00152 0.00674 -0.02251 D47 1.96430 0.00000 0.00647 0.00128 0.00775 1.97205 D48 -2.01953 -0.00001 0.00655 0.00155 0.00810 -2.01143 D49 2.09152 0.00000 0.00602 0.00172 0.00774 2.09926 D50 -2.19811 -0.00003 0.00727 0.00148 0.00875 -2.18936 D51 0.10124 -0.00004 0.00735 0.00175 0.00910 0.11034 D52 -2.15370 0.00008 0.00611 0.00191 0.00802 -2.14568 D53 -0.16015 0.00004 0.00736 0.00167 0.00903 -0.15112 D54 2.13921 0.00004 0.00744 0.00194 0.00938 2.14858 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.016298 0.001800 NO RMS Displacement 0.004340 0.001200 NO Predicted change in Energy=-1.636872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330688 -1.147990 0.954276 2 6 0 -0.917013 -1.147254 1.083168 3 6 0 -0.225368 0.057160 1.188739 4 6 0 -0.938130 1.264990 1.165417 5 6 0 -2.327663 1.264225 1.037327 6 6 0 -3.031402 0.055547 0.930995 7 6 0 -2.962764 -2.494183 0.852811 8 6 0 -0.275156 -2.492329 1.092404 9 1 0 0.858469 0.063585 1.288523 10 1 0 -0.398936 2.208008 1.247916 11 1 0 -2.873847 2.206645 1.019267 12 1 0 -4.115236 0.060676 0.831260 13 1 0 -3.689971 -2.663080 1.674779 14 1 0 0.300482 -2.663763 2.025969 15 16 0 -1.612555 -3.651178 0.903869 16 8 0 -1.497718 -4.314980 -0.375768 17 8 0 -1.719735 -4.456132 2.101225 18 1 0 0.482787 -2.589121 0.287458 19 1 0 -3.569734 -2.593970 -0.070624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419538 0.000000 3 C 2.437156 1.392886 0.000000 4 C 2.793970 2.413738 1.402649 0.000000 5 C 2.413646 2.794148 2.428904 1.395425 0.000000 6 C 1.392854 2.437320 2.817847 2.428888 1.402661 7 C 1.490655 2.460158 3.757065 4.281150 3.816154 8 C 2.459987 1.490400 2.551795 3.816060 4.281065 9 H 3.427879 2.158852 1.088440 2.164786 3.414100 10 H 3.883376 3.399019 2.158651 1.089413 2.157560 11 H 3.398945 3.883545 3.415179 2.157562 1.089403 12 H 2.158847 3.428000 3.906261 3.414094 2.164812 13 H 2.159230 3.215125 4.431638 4.823050 4.205467 14 H 3.220116 2.161242 2.894977 4.208302 4.828421 15 S 2.604651 2.604911 3.969535 4.969100 4.968941 16 O 3.534499 3.535563 4.814787 5.815880 5.814910 17 O 3.554231 3.553797 4.841030 5.849605 5.850123 18 H 3.230657 2.161383 2.883851 4.200475 4.827961 19 H 2.162525 3.234370 4.449637 4.831636 4.201900 6 7 8 9 10 6 C 0.000000 7 C 2.551851 0.000000 8 C 3.756942 2.698266 0.000000 9 H 3.906276 4.618858 2.802904 0.000000 10 H 3.415173 5.370281 4.704538 2.486216 0.000000 11 H 2.158667 4.704615 5.370187 4.312237 2.485451 12 H 1.088425 2.802849 4.618684 4.994682 4.312253 13 H 2.894453 1.110400 3.468325 5.317162 5.894118 14 H 4.437912 3.471862 1.110087 2.879862 4.982841 15 S 3.969089 1.778850 1.779638 4.478101 5.993438 16 O 4.812622 2.640278 2.640500 5.243407 6.811245 17 O 4.842020 2.636836 2.638380 5.266447 6.847146 18 H 4.444990 3.492915 1.109858 2.860090 4.971153 19 H 2.883224 1.109550 3.495312 5.340306 5.903516 11 12 13 14 15 11 H 0.000000 12 H 2.486279 0.000000 13 H 4.980962 2.882919 0.000000 14 H 5.900058 5.324327 4.005877 0.000000 15 S 5.993185 4.477337 2.426169 2.427716 0.000000 16 O 6.809659 5.239722 3.426295 3.424673 1.446131 17 O 6.848008 5.268092 2.697911 2.701764 1.446755 18 H 5.899314 5.334694 4.397959 1.749636 2.428659 19 H 4.971723 2.856241 1.750904 4.402175 2.428554 16 17 18 19 16 O 0.000000 17 O 2.490925 0.000000 18 H 2.709402 3.409778 0.000000 19 H 2.710764 3.406915 4.068314 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 -0.698656 -0.709569 0.008689 2 6 0 -0.698815 0.709970 0.008847 3 6 0 -1.903673 1.408833 0.002472 4 6 0 -3.112480 0.697388 -0.005071 5 6 0 -3.112225 -0.698035 -0.006617 6 6 0 -1.903126 -1.409014 0.000270 7 6 0 0.647942 -1.348794 0.019495 8 6 0 0.647404 1.349467 0.014354 9 1 0 -1.909690 2.497256 0.003316 10 1 0 -4.055849 1.242229 -0.010010 11 1 0 -4.055374 -1.243219 -0.013268 12 1 0 -1.908655 -2.497424 -0.000995 13 1 0 0.780618 -1.998536 0.910124 14 1 0 0.783435 2.007322 0.898105 15 16 0 1.807440 0.000006 -0.005169 16 8 0 2.522720 -0.001943 -1.262016 17 8 0 2.563059 0.001517 1.228580 18 1 0 0.779638 2.031253 -0.851363 19 1 0 0.782373 -2.037045 -0.840355 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5278040 0.6758499 0.6000279 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9596830818 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000260 0.000381 -0.000017 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101635327603 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9971 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 0.000163543 -0.000157223 0.000007916 2 6 -0.000193131 -0.000060919 -0.000036883 3 6 0.000056498 0.000166563 0.000016002 4 6 0.000182236 -0.000073956 0.000018515 5 6 -0.000184546 -0.000080761 -0.000026856 6 6 -0.000034168 0.000189184 0.000020246 7 6 -0.000192555 0.000220764 0.000080615 8 6 0.000160884 -0.000158155 -0.000130797 9 1 -0.000001202 -0.000016334 -0.000014715 10 1 -0.000013684 0.000014570 -0.000002723 11 1 0.000011665 0.000016781 0.000005135 12 1 -0.000004087 -0.000016526 0.000011277 13 1 -0.000095971 -0.000060896 -0.000144969 14 1 -0.000050398 0.000037179 -0.000000745 15 16 0.000114972 -0.000073895 0.000566000 16 8 0.000031240 0.000002410 -0.000124032 17 8 0.000070334 -0.000028933 -0.000112317 18 1 -0.000043996 0.000027508 -0.000055131 19 1 0.000022366 0.000052637 -0.000076535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566000 RMS 0.000120770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279302 RMS 0.000054774 Search for a local minimum. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 DE= -3.71D-06 DEPred=-1.64D-06 R= 2.27D+00 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 5.0454D+00 1.0808D-01 Trust test= 2.27D+00 RLast= 3.60D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 1 0 Eigenvalues --- 0.00191 0.00955 0.01651 0.01803 0.02072 Eigenvalues --- 0.02098 0.02139 0.02186 0.02200 0.02237 Eigenvalues --- 0.03240 0.05589 0.07071 0.07671 0.08122 Eigenvalues --- 0.08500 0.09376 0.09621 0.10093 0.11341 Eigenvalues --- 0.14070 0.15827 0.16000 0.16002 0.16140 Eigenvalues --- 0.19048 0.22000 0.22738 0.24025 0.24370 Eigenvalues --- 0.27796 0.33483 0.33659 0.33760 0.33817 Eigenvalues --- 0.34101 0.35461 0.36277 0.37267 0.37309 Eigenvalues --- 0.38363 0.39370 0.41954 0.45277 0.46317 Eigenvalues --- 0.47639 0.48015 0.55483 0.72592 1.03405 Eigenvalues --- 1.13586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-6.26706014D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.54736 -2.36706 0.49397 0.58553 -0.25980 Iteration 1 RMS(Cart)= 0.00434667 RMS(Int)= 0.00000974 Iteration 2 RMS(Cart)= 0.00001209 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68254 -0.00005 -0.00039 -0.00001 -0.00040 2.68214 R2 2.63211 0.00013 0.00034 -0.00004 0.00030 2.63241 R3 2.81693 -0.00002 -0.00004 -0.00008 -0.00012 2.81681 R4 2.63217 0.00012 0.00032 0.00001 0.00032 2.63250 R5 2.81645 0.00005 0.00001 0.00002 0.00004 2.81649 R6 2.65062 -0.00007 -0.00018 -0.00004 -0.00022 2.65041 R7 2.05685 0.00000 -0.00015 0.00003 -0.00012 2.05673 R8 2.63697 0.00014 0.00010 0.00029 0.00039 2.63736 R9 2.05869 0.00001 -0.00012 0.00007 -0.00005 2.05865 R10 2.65065 -0.00007 -0.00019 -0.00005 -0.00024 2.65040 R11 2.05867 0.00001 -0.00009 0.00006 -0.00003 2.05864 R12 2.05683 0.00000 -0.00007 -0.00001 -0.00008 2.05675 R13 2.09835 -0.00004 0.00023 -0.00014 0.00009 2.09844 R14 3.36154 0.00028 -0.00007 -0.00013 -0.00020 3.36134 R15 2.09675 0.00005 0.00085 -0.00009 0.00076 2.09750 R16 2.09776 -0.00003 0.00002 -0.00015 -0.00012 2.09764 R17 3.36303 -0.00007 0.00070 -0.00014 0.00056 3.36358 R18 2.09733 0.00001 0.00034 0.00000 0.00034 2.09767 R19 2.73279 0.00011 0.00018 0.00006 0.00024 2.73303 R20 2.73397 -0.00008 0.00022 -0.00006 0.00016 2.73413 A1 2.09679 -0.00001 -0.00007 0.00007 0.00000 2.09678 A2 2.01410 0.00004 0.00009 -0.00001 0.00007 2.01417 A3 2.17230 -0.00003 -0.00001 -0.00006 -0.00007 2.17223 A4 2.09651 0.00001 0.00017 0.00001 0.00018 2.09670 A5 2.01416 0.00005 0.00023 0.00000 0.00023 2.01438 A6 2.17251 -0.00006 -0.00040 -0.00001 -0.00041 2.17210 A7 2.08404 -0.00001 -0.00015 -0.00002 -0.00017 2.08387 A8 2.10193 -0.00001 0.00008 -0.00014 -0.00006 2.10187 A9 2.09722 0.00002 0.00007 0.00015 0.00023 2.09745 A10 2.10257 0.00000 0.00004 -0.00002 0.00002 2.10259 A11 2.08590 0.00002 0.00023 0.00003 0.00026 2.08616 A12 2.09471 -0.00002 -0.00027 -0.00001 -0.00028 2.09444 A13 2.10253 0.00001 0.00007 -0.00002 0.00005 2.10258 A14 2.09473 -0.00002 -0.00026 -0.00001 -0.00028 2.09446 A15 2.08592 0.00002 0.00019 0.00003 0.00022 2.08615 A16 2.08393 0.00000 -0.00005 -0.00003 -0.00008 2.08385 A17 2.10199 -0.00002 0.00004 -0.00015 -0.00011 2.10188 A18 2.09727 0.00002 0.00001 0.00018 0.00018 2.09745 A19 1.94408 0.00009 0.00045 0.00020 0.00065 1.94473 A20 1.83753 -0.00008 0.00008 0.00002 0.00010 1.83762 A21 1.94962 -0.00002 -0.00089 -0.00001 -0.00090 1.94872 A22 1.95726 0.00002 0.00028 0.00018 0.00047 1.95773 A23 1.81743 -0.00005 -0.00086 0.00002 -0.00084 1.81659 A24 1.96126 0.00005 0.00095 -0.00041 0.00054 1.96180 A25 1.94755 0.00000 0.00023 0.00000 0.00023 1.94778 A26 1.83732 -0.00002 -0.00021 -0.00002 -0.00024 1.83708 A27 1.94800 -0.00002 -0.00076 -0.00010 -0.00087 1.94713 A28 1.95867 0.00000 0.00087 0.00002 0.00090 1.95957 A29 1.81558 0.00003 0.00035 0.00020 0.00054 1.81612 A30 1.96015 0.00002 -0.00048 -0.00010 -0.00058 1.95957 A31 1.72129 0.00002 -0.00003 0.00006 0.00003 1.72132 A32 1.91074 -0.00005 0.00025 -0.00028 -0.00003 1.91070 A33 1.90647 0.00009 -0.00046 0.00015 -0.00031 1.90616 A34 1.91024 -0.00011 -0.00005 -0.00013 -0.00018 1.91007 A35 1.90742 0.00006 -0.00029 0.00025 -0.00004 1.90738 A36 2.07467 -0.00001 0.00048 -0.00003 0.00045 2.07512 D1 0.00157 -0.00001 0.00021 0.00000 0.00021 0.00178 D2 -3.13871 0.00001 0.00073 -0.00023 0.00050 -3.13821 D3 -3.13887 -0.00003 0.00056 0.00003 0.00059 -3.13828 D4 0.00404 -0.00001 0.00108 -0.00020 0.00088 0.00492 D5 -0.00115 0.00000 -0.00010 -0.00002 -0.00011 -0.00127 D6 3.14042 0.00000 -0.00010 0.00005 -0.00006 3.14036 D7 3.13918 0.00002 -0.00048 -0.00005 -0.00053 3.13865 D8 -0.00244 0.00003 -0.00048 0.00001 -0.00047 -0.00291 D9 2.10553 0.00007 0.00364 0.00159 0.00523 2.11075 D10 -0.01992 0.00006 0.00299 0.00124 0.00423 -0.01569 D11 -2.15338 0.00006 0.00229 0.00173 0.00403 -2.14936 D12 -1.03486 0.00005 0.00400 0.00162 0.00562 -1.02923 D13 3.12288 0.00003 0.00335 0.00128 0.00463 3.12751 D14 0.98942 0.00003 0.00266 0.00177 0.00442 0.99384 D15 -0.00081 0.00001 0.00015 -0.00022 -0.00006 -0.00087 D16 3.14079 0.00001 0.00022 -0.00015 0.00007 3.14086 D17 3.13934 -0.00001 -0.00041 0.00003 -0.00038 3.13896 D18 -0.00225 -0.00001 -0.00035 0.00010 -0.00024 -0.00249 D19 -2.11499 -0.00002 -0.00562 -0.00096 -0.00658 -2.12157 D20 0.01401 -0.00004 -0.00456 -0.00095 -0.00552 0.00850 D21 2.14506 -0.00004 -0.00572 -0.00114 -0.00686 2.13820 D22 1.02799 0.00000 -0.00508 -0.00120 -0.00628 1.02171 D23 -3.12620 -0.00002 -0.00402 -0.00119 -0.00521 -3.13141 D24 -0.99515 -0.00002 -0.00517 -0.00139 -0.00656 -1.00171 D25 -0.00035 -0.00001 -0.00064 0.00046 -0.00018 -0.00052 D26 3.14154 0.00000 -0.00054 0.00011 -0.00043 3.14110 D27 3.14124 -0.00001 -0.00071 0.00039 -0.00031 3.14093 D28 -0.00006 -0.00001 -0.00061 0.00004 -0.00057 -0.00063 D29 0.00076 0.00000 0.00076 -0.00049 0.00028 0.00104 D30 -3.14077 0.00000 0.00047 -0.00010 0.00036 -3.14040 D31 -3.14112 -0.00001 0.00066 -0.00013 0.00053 -3.14059 D32 0.00053 0.00000 0.00037 0.00025 0.00062 0.00115 D33 0.00000 0.00001 -0.00039 0.00026 -0.00013 -0.00013 D34 -3.14157 0.00000 -0.00038 0.00019 -0.00019 3.14143 D35 3.14153 0.00000 -0.00009 -0.00012 -0.00021 3.14131 D36 -0.00004 0.00000 -0.00009 -0.00019 -0.00027 -0.00031 D37 0.02450 -0.00007 -0.00497 -0.00157 -0.00654 0.01797 D38 -1.96967 0.00006 -0.00498 -0.00136 -0.00635 -1.97602 D39 2.01417 0.00003 -0.00545 -0.00122 -0.00667 2.00750 D40 -2.09236 -0.00013 -0.00573 -0.00193 -0.00766 -2.10002 D41 2.19664 -0.00001 -0.00574 -0.00172 -0.00746 2.18918 D42 -0.10270 -0.00003 -0.00621 -0.00158 -0.00779 -0.11049 D43 2.15043 -0.00012 -0.00546 -0.00181 -0.00726 2.14317 D44 0.15626 0.00000 -0.00547 -0.00160 -0.00707 0.14919 D45 -2.14309 -0.00002 -0.00594 -0.00146 -0.00740 -2.15048 D46 -0.02251 0.00006 0.00550 0.00147 0.00697 -0.01554 D47 1.97205 -0.00002 0.00575 0.00115 0.00689 1.97894 D48 -2.01143 -0.00007 0.00611 0.00120 0.00732 -2.00412 D49 2.09926 0.00004 0.00615 0.00147 0.00761 2.10688 D50 -2.18936 -0.00004 0.00639 0.00114 0.00753 -2.18183 D51 0.11034 -0.00009 0.00676 0.00120 0.00796 0.11830 D52 -2.14568 0.00009 0.00685 0.00167 0.00852 -2.13717 D53 -0.15112 0.00001 0.00709 0.00134 0.00843 -0.14268 D54 2.14858 -0.00004 0.00746 0.00140 0.00886 2.15745 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.016860 0.001800 NO RMS Displacement 0.004347 0.001200 NO Predicted change in Energy=-8.091071D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330456 -1.148108 0.952982 2 6 0 -0.917028 -1.147313 1.082221 3 6 0 -0.225316 0.057087 1.189755 4 6 0 -0.938204 1.264738 1.167935 5 6 0 -2.327884 1.263966 1.039178 6 6 0 -3.031427 0.055486 0.931019 7 6 0 -2.962416 -2.494186 0.850178 8 6 0 -0.274591 -2.492147 1.089310 9 1 0 0.858438 0.063299 1.289744 10 1 0 -0.399479 2.207829 1.252338 11 1 0 -2.873897 2.206483 1.021983 12 1 0 -4.115189 0.060462 0.830958 13 1 0 -3.693929 -2.662422 1.668515 14 1 0 0.306434 -2.662540 2.019645 15 16 0 -1.612900 -3.651516 0.907789 16 8 0 -1.498512 -4.322730 -0.368160 17 8 0 -1.720578 -4.449071 2.110147 18 1 0 0.478544 -2.588756 0.279594 19 1 0 -3.565788 -2.593706 -0.076120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419325 0.000000 3 C 2.437246 1.393057 0.000000 4 C 2.793993 2.413666 1.402535 0.000000 5 C 2.413615 2.794036 2.428996 1.395632 0.000000 6 C 1.393011 2.437267 2.818014 2.428992 1.402532 7 C 1.490593 2.459984 3.757129 4.281111 3.816027 8 C 2.460002 1.490421 2.551688 3.815855 4.280994 9 H 3.427822 2.158918 1.088375 2.164767 3.414240 10 H 3.883374 3.399084 2.158689 1.089389 2.157558 11 H 3.399025 3.883416 3.415118 2.157567 1.089387 12 H 2.158889 3.427840 3.906387 3.414245 2.164773 13 H 2.159674 3.217215 4.433533 4.823607 4.204601 14 H 3.222494 2.161373 2.892723 4.206904 4.828912 15 S 2.604609 2.604937 3.969715 4.969150 4.968947 16 O 3.537764 3.539068 4.819847 5.821797 5.820621 17 O 3.550682 3.550201 4.836155 5.843585 5.844193 18 H 3.227910 2.160924 2.885187 4.200684 4.826643 19 H 2.162140 3.232605 4.448359 4.831093 4.202134 6 7 8 9 10 6 C 0.000000 7 C 2.551887 0.000000 8 C 3.757078 2.698442 0.000000 9 H 3.906379 4.618752 2.802540 0.000000 10 H 3.415109 5.370225 4.704460 2.486516 0.000000 11 H 2.158675 4.704640 5.370107 4.312223 2.485118 12 H 1.088383 2.802763 4.618739 4.994744 4.312221 13 H 2.893067 1.110445 3.472225 5.319499 5.894569 14 H 4.440055 3.475827 1.110021 2.875354 4.980719 15 S 3.969210 1.778743 1.779933 4.478086 5.993582 16 O 4.817309 2.640253 2.640689 5.247962 6.817777 17 O 4.837324 2.636524 2.638662 5.261736 6.840720 18 H 4.442553 3.489228 1.110039 2.863236 4.972362 19 H 2.884110 1.109951 3.492925 5.338449 5.902969 11 12 13 14 15 11 H 0.000000 12 H 2.486504 0.000000 13 H 4.979628 2.879767 0.000000 14 H 5.900612 5.327144 4.015743 0.000000 15 S 5.993272 4.477291 2.426456 2.428609 0.000000 16 O 6.815776 5.243782 3.424108 3.422817 1.446256 17 O 6.841831 5.263684 2.698382 2.703454 1.446842 18 H 5.897824 5.331486 4.398188 1.750098 2.428627 19 H 4.972560 2.858188 1.750683 4.403530 2.429159 16 17 18 19 16 O 0.000000 17 O 2.491441 0.000000 18 H 2.708321 3.412892 0.000000 19 H 2.710800 3.409830 4.059948 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 -0.698535 -0.709503 0.005975 2 6 0 -0.698811 0.709822 0.006219 3 6 0 -1.903756 1.408892 0.002165 4 6 0 -3.112427 0.697421 -0.003210 5 6 0 -3.112098 -0.698210 -0.005132 6 6 0 -1.903099 -1.409121 -0.000462 7 6 0 0.648026 -1.348691 0.014987 8 6 0 0.647237 1.349744 0.008829 9 1 0 -1.909602 2.497251 0.003018 10 1 0 -4.055964 1.241938 -0.005921 11 1 0 -4.055363 -1.243176 -0.010433 12 1 0 -1.908429 -2.497490 -0.001834 13 1 0 0.780568 -2.002871 0.902438 14 1 0 0.782735 2.012848 0.888647 15 16 0 1.807544 0.000045 -0.003839 16 8 0 2.529545 -0.002246 -1.256982 17 8 0 2.556092 0.001783 1.234314 18 1 0 0.779071 2.026141 -0.861397 19 1 0 0.781974 -2.033784 -0.847972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273839 0.6758567 0.6000338 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9552424776 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000071 0.000346 -0.000013 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101638753337 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 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 0.000089512 -0.000090612 0.000069299 2 6 -0.000046794 -0.000012336 -0.000042636 3 6 -0.000039815 0.000128385 -0.000006462 4 6 0.000073080 -0.000070512 0.000024471 5 6 -0.000071314 -0.000064406 -0.000029095 6 6 0.000010971 0.000135604 0.000020288 7 6 -0.000389325 0.000238306 -0.000108478 8 6 0.000079209 -0.000189950 -0.000255361 9 1 0.000022346 -0.000012301 -0.000003245 10 1 0.000004671 0.000014996 -0.000015172 11 1 -0.000003545 0.000015127 0.000014010 12 1 -0.000020922 -0.000010484 0.000010905 13 1 -0.000020308 -0.000043780 -0.000132514 14 1 -0.000090827 -0.000002941 -0.000019611 15 16 0.000186573 -0.000047969 0.000658644 16 8 0.000028451 0.000042447 -0.000015314 17 8 0.000097125 -0.000027877 -0.000249206 18 1 -0.000048890 -0.000001276 0.000034241 19 1 0.000139801 -0.000000420 0.000045236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658644 RMS 0.000133306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276610 RMS 0.000058398 Search for a local minimum. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 DE= -3.43D-06 DEPred=-8.09D-07 R= 4.23D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-02 DXNew= 5.0454D+00 1.1168D-01 Trust test= 4.23D+00 RLast= 3.72D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 1 0 Eigenvalues --- 0.00131 0.00886 0.01642 0.01799 0.02076 Eigenvalues --- 0.02103 0.02137 0.02186 0.02199 0.02233 Eigenvalues --- 0.03265 0.04566 0.07037 0.07664 0.07926 Eigenvalues --- 0.08447 0.09429 0.09689 0.10165 0.11398 Eigenvalues --- 0.13753 0.15778 0.16000 0.16002 0.16163 Eigenvalues --- 0.17919 0.22000 0.22431 0.23930 0.24201 Eigenvalues --- 0.25129 0.33653 0.33729 0.33803 0.33902 Eigenvalues --- 0.34760 0.35642 0.35841 0.37258 0.37377 Eigenvalues --- 0.38332 0.40578 0.41972 0.45415 0.46190 Eigenvalues --- 0.47574 0.48025 0.53628 0.71804 1.05060 Eigenvalues --- 1.13909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-6.77516584D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.02102 -3.06660 0.89887 0.48851 -0.34179 Iteration 1 RMS(Cart)= 0.00550416 RMS(Int)= 0.00001556 Iteration 2 RMS(Cart)= 0.00001965 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68214 0.00000 -0.00067 0.00010 -0.00058 2.68156 R2 2.63241 0.00008 0.00046 0.00009 0.00055 2.63296 R3 2.81681 0.00001 -0.00008 0.00003 -0.00005 2.81676 R4 2.63250 0.00006 0.00046 0.00003 0.00049 2.63299 R5 2.81649 0.00007 0.00018 0.00001 0.00019 2.81668 R6 2.65041 -0.00006 -0.00043 -0.00005 -0.00047 2.64993 R7 2.05673 0.00002 -0.00007 0.00003 -0.00004 2.05669 R8 2.63736 0.00005 0.00068 -0.00026 0.00043 2.63779 R9 2.05865 0.00001 0.00004 -0.00006 -0.00002 2.05863 R10 2.65040 -0.00006 -0.00046 -0.00001 -0.00047 2.64993 R11 2.05864 0.00001 0.00005 -0.00005 -0.00001 2.05864 R12 2.05675 0.00002 -0.00005 0.00003 -0.00003 2.05672 R13 2.09844 -0.00008 -0.00014 -0.00009 -0.00023 2.09820 R14 3.36134 0.00028 0.00030 0.00000 0.00031 3.36164 R15 2.09750 -0.00011 0.00014 0.00014 0.00028 2.09779 R16 2.09764 -0.00006 -0.00058 0.00016 -0.00042 2.09721 R17 3.36358 -0.00019 0.00063 -0.00023 0.00040 3.36398 R18 2.09767 -0.00006 0.00023 -0.00006 0.00017 2.09784 R19 2.73303 0.00000 0.00045 -0.00005 0.00040 2.73343 R20 2.73413 -0.00020 0.00026 -0.00021 0.00005 2.73418 A1 2.09678 -0.00001 0.00004 -0.00006 -0.00002 2.09676 A2 2.01417 0.00002 0.00038 -0.00010 0.00027 2.01444 A3 2.17223 -0.00001 -0.00042 0.00017 -0.00025 2.17198 A4 2.09670 -0.00002 0.00021 -0.00009 0.00011 2.09681 A5 2.01438 0.00002 0.00027 -0.00002 0.00025 2.01463 A6 2.17210 0.00000 -0.00048 0.00012 -0.00036 2.17174 A7 2.08387 0.00001 -0.00019 0.00008 -0.00011 2.08376 A8 2.10187 -0.00002 -0.00019 -0.00005 -0.00024 2.10164 A9 2.09745 0.00001 0.00038 -0.00003 0.00035 2.09779 A10 2.10259 0.00001 0.00001 0.00003 0.00004 2.10262 A11 2.08616 0.00000 0.00025 0.00008 0.00033 2.08649 A12 2.09444 -0.00001 -0.00026 -0.00010 -0.00037 2.09407 A13 2.10258 0.00000 0.00004 0.00001 0.00005 2.10264 A14 2.09446 -0.00001 -0.00027 -0.00011 -0.00038 2.09408 A15 2.08615 0.00000 0.00023 0.00010 0.00032 2.08647 A16 2.08385 0.00000 -0.00011 0.00004 -0.00007 2.08378 A17 2.10188 -0.00001 -0.00018 -0.00005 -0.00023 2.10165 A18 2.09745 0.00001 0.00029 0.00001 0.00030 2.09775 A19 1.94473 0.00007 0.00121 0.00017 0.00138 1.94611 A20 1.83762 -0.00008 -0.00025 0.00007 -0.00019 1.83744 A21 1.94872 0.00002 -0.00074 -0.00007 -0.00081 1.94791 A22 1.95773 0.00000 0.00099 0.00002 0.00101 1.95874 A23 1.81659 -0.00002 -0.00132 0.00030 -0.00102 1.81557 A24 1.96180 0.00001 0.00017 -0.00050 -0.00033 1.96147 A25 1.94778 0.00001 0.00024 -0.00017 0.00007 1.94785 A26 1.83708 0.00001 -0.00039 0.00009 -0.00030 1.83678 A27 1.94713 -0.00001 -0.00082 0.00015 -0.00067 1.94646 A28 1.95957 -0.00006 0.00075 -0.00017 0.00058 1.96015 A29 1.81612 0.00003 0.00088 0.00003 0.00091 1.81703 A30 1.95957 0.00002 -0.00067 0.00006 -0.00061 1.95897 A31 1.72132 0.00003 0.00015 -0.00001 0.00012 1.72144 A32 1.91070 -0.00005 -0.00083 0.00000 -0.00083 1.90987 A33 1.90616 0.00012 0.00035 0.00024 0.00059 1.90675 A34 1.91007 -0.00011 -0.00053 -0.00016 -0.00069 1.90938 A35 1.90738 0.00006 0.00037 0.00012 0.00050 1.90788 A36 2.07512 -0.00004 0.00043 -0.00016 0.00028 2.07540 D1 0.00178 0.00000 -0.00042 -0.00004 -0.00046 0.00131 D2 -3.13821 0.00002 -0.00055 -0.00036 -0.00091 -3.13912 D3 -3.13828 -0.00003 -0.00078 -0.00013 -0.00091 -3.13919 D4 0.00492 -0.00001 -0.00090 -0.00045 -0.00135 0.00356 D5 -0.00127 -0.00001 0.00023 0.00019 0.00042 -0.00084 D6 3.14036 0.00000 0.00040 0.00004 0.00044 3.14080 D7 3.13865 0.00003 0.00062 0.00029 0.00091 3.13956 D8 -0.00291 0.00003 0.00079 0.00013 0.00093 -0.00198 D9 2.11075 0.00006 0.00788 0.00150 0.00938 2.12013 D10 -0.01569 0.00007 0.00615 0.00133 0.00748 -0.00821 D11 -2.14936 0.00010 0.00653 0.00194 0.00847 -2.14089 D12 -1.02923 0.00002 0.00750 0.00141 0.00891 -1.02032 D13 3.12751 0.00004 0.00577 0.00124 0.00701 3.13453 D14 0.99384 0.00007 0.00616 0.00185 0.00800 1.00185 D15 -0.00087 0.00001 0.00014 0.00011 0.00025 -0.00062 D16 3.14086 0.00001 0.00032 -0.00012 0.00020 3.14106 D17 3.13896 -0.00001 0.00028 0.00046 0.00074 3.13970 D18 -0.00249 -0.00001 0.00047 0.00023 0.00069 -0.00180 D19 -2.12157 0.00001 -0.00562 -0.00043 -0.00605 -2.12762 D20 0.00850 -0.00005 -0.00482 -0.00068 -0.00550 0.00300 D21 2.13820 -0.00003 -0.00635 -0.00045 -0.00681 2.13139 D22 1.02171 0.00003 -0.00576 -0.00076 -0.00652 1.01519 D23 -3.13141 -0.00003 -0.00496 -0.00101 -0.00597 -3.13738 D24 -1.00171 -0.00001 -0.00649 -0.00079 -0.00727 -1.00898 D25 -0.00052 0.00000 0.00034 -0.00034 0.00000 -0.00052 D26 3.14110 0.00000 -0.00007 0.00016 0.00009 3.14119 D27 3.14093 -0.00001 0.00015 -0.00010 0.00005 3.14098 D28 -0.00063 0.00000 -0.00026 0.00039 0.00013 -0.00050 D29 0.00104 0.00000 -0.00053 0.00049 -0.00004 0.00100 D30 -3.14040 0.00000 -0.00024 -0.00005 -0.00029 -3.14069 D31 -3.14059 -0.00001 -0.00012 0.00000 -0.00013 -3.14072 D32 0.00115 -0.00001 0.00017 -0.00055 -0.00037 0.00078 D33 -0.00013 0.00001 0.00025 -0.00042 -0.00017 -0.00030 D34 3.14143 0.00000 0.00007 -0.00026 -0.00019 3.14124 D35 3.14131 0.00001 -0.00005 0.00012 0.00007 3.14139 D36 -0.00031 0.00000 -0.00022 0.00028 0.00006 -0.00026 D37 0.01797 -0.00008 -0.00782 -0.00150 -0.00933 0.00864 D38 -1.97602 0.00004 -0.00703 -0.00132 -0.00835 -1.98436 D39 2.00750 0.00004 -0.00723 -0.00130 -0.00853 1.99897 D40 -2.10002 -0.00012 -0.00970 -0.00177 -0.01147 -2.11149 D41 2.18918 0.00000 -0.00891 -0.00158 -0.01049 2.17869 D42 -0.11049 0.00000 -0.00911 -0.00156 -0.01067 -0.12116 D43 2.14317 -0.00011 -0.00880 -0.00183 -0.01063 2.13254 D44 0.14919 0.00002 -0.00801 -0.00164 -0.00965 0.13953 D45 -2.15048 0.00002 -0.00821 -0.00162 -0.00983 -2.16032 D46 -0.01554 0.00008 0.00737 0.00128 0.00866 -0.00689 D47 1.97894 0.00000 0.00635 0.00122 0.00757 1.98651 D48 -2.00412 -0.00009 0.00680 0.00098 0.00778 -1.99633 D49 2.10688 0.00006 0.00785 0.00103 0.00888 2.11575 D50 -2.18183 -0.00001 0.00682 0.00097 0.00779 -2.17404 D51 0.11830 -0.00011 0.00727 0.00074 0.00801 0.12631 D52 -2.13717 0.00007 0.00902 0.00100 0.01002 -2.12715 D53 -0.14268 -0.00001 0.00799 0.00094 0.00893 -0.13376 D54 2.15745 -0.00010 0.00844 0.00070 0.00914 2.16659 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.020771 0.001800 NO RMS Displacement 0.005505 0.001200 NO Predicted change in Energy=-7.008581D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330152 -1.148216 0.951939 2 6 0 -0.916981 -1.147333 1.080629 3 6 0 -0.225201 0.057193 1.189698 4 6 0 -0.938230 1.264507 1.170214 5 6 0 -2.328209 1.263695 1.042250 6 6 0 -3.031537 0.055519 0.932550 7 6 0 -2.962130 -2.494023 0.846158 8 6 0 -0.273955 -2.492004 1.086149 9 1 0 0.858587 0.063100 1.289092 10 1 0 -0.399964 2.207750 1.255692 11 1 0 -2.874069 2.206333 1.027182 12 1 0 -4.115361 0.060191 0.833301 13 1 0 -3.700562 -2.661871 1.658168 14 1 0 0.312439 -2.660714 2.013149 15 16 0 -1.613274 -3.651857 0.913306 16 8 0 -1.499011 -4.331685 -0.358325 17 8 0 -1.721749 -4.441033 2.121138 18 1 0 0.473852 -2.589221 0.271458 19 1 0 -3.558674 -2.593477 -0.084738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419019 0.000000 3 C 2.437286 1.393319 0.000000 4 C 2.793980 2.413597 1.402284 0.000000 5 C 2.413602 2.793939 2.428999 1.395857 0.000000 6 C 1.393303 2.437237 2.818094 2.429006 1.402282 7 C 1.490564 2.459916 3.757327 4.281090 3.815856 8 C 2.460026 1.490522 2.551765 3.815719 4.281024 9 H 3.427683 2.158991 1.088351 2.164732 3.414386 10 H 3.883350 3.399196 2.158656 1.089378 2.157528 11 H 3.399192 3.883313 3.414926 2.157537 1.089383 12 H 2.159003 3.427670 3.906453 3.414389 2.164716 13 H 2.160540 3.221133 4.437444 4.825456 4.203900 14 H 3.224455 2.161340 2.890354 4.205006 4.828733 15 S 2.604539 2.604892 3.969910 4.969137 4.968945 16 O 3.541477 3.542520 4.825061 5.828231 5.827303 17 O 3.546804 3.546656 4.831280 5.837066 5.837441 18 H 3.225211 2.160606 2.887100 4.201543 4.826037 19 H 2.161653 3.229234 4.445478 4.829666 4.202609 6 7 8 9 10 6 C 0.000000 7 C 2.551949 0.000000 8 C 3.757356 2.698867 0.000000 9 H 3.906436 4.618760 2.802212 0.000000 10 H 3.414923 5.370204 4.704500 2.486884 0.000000 11 H 2.158646 4.704665 5.370144 4.312165 2.484636 12 H 1.088369 2.802520 4.618878 4.994788 4.312146 13 H 2.891076 1.110322 3.478174 5.324239 5.896537 14 H 4.441598 3.480295 1.109797 2.870835 4.978273 15 S 3.969443 1.778904 1.780142 4.477970 5.993692 16 O 4.823127 2.639791 2.640396 5.252274 6.824747 17 O 4.831900 2.637227 2.639322 5.257151 6.833918 18 H 4.440658 3.485013 1.110130 2.866776 4.974254 19 H 2.886161 1.110101 3.488646 5.334510 5.901354 11 12 13 14 15 11 H 0.000000 12 H 2.486830 0.000000 13 H 4.978016 2.874384 0.000000 14 H 5.900348 5.329238 4.028672 0.000000 15 S 5.993410 4.477292 2.427275 2.429072 0.000000 16 O 6.823203 5.249175 3.420724 3.420144 1.446467 17 O 6.834621 5.258224 2.701011 2.705387 1.446867 18 H 5.897205 5.328783 4.399315 1.750615 2.428427 19 H 4.974256 2.862630 1.750009 4.403540 2.429165 16 17 18 19 16 O 0.000000 17 O 2.491848 0.000000 18 H 2.706473 3.416312 0.000000 19 H 2.708953 3.413744 4.048229 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 -0.698429 -0.709371 0.002665 2 6 0 -0.698768 0.709648 0.002894 3 6 0 -1.903898 1.408931 0.001369 4 6 0 -3.112331 0.697535 -0.001150 5 6 0 -3.112000 -0.698321 -0.002757 6 6 0 -1.903242 -1.409162 -0.000671 7 6 0 0.647981 -1.348854 0.007626 8 6 0 0.647186 1.350009 0.003264 9 1 0 -1.909411 2.497268 0.002034 10 1 0 -4.056064 1.241697 -0.001965 11 1 0 -4.055473 -1.242936 -0.005561 12 1 0 -1.908305 -2.497519 -0.001606 13 1 0 0.780913 -2.010817 0.889072 14 1 0 0.781710 2.017842 0.879365 15 16 0 1.807618 0.000092 -0.001876 16 8 0 2.537266 -0.001488 -1.250827 17 8 0 2.548356 0.001086 1.240996 18 1 0 0.779254 2.020963 -0.871246 19 1 0 0.781524 -2.027252 -0.860860 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5269960 0.6758493 0.6000233 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9497781232 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000156 0.000389 -0.000004 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101642524389 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9971 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 -0.000080646 0.000018149 0.000062388 2 6 0.000123436 0.000031180 -0.000001391 3 6 -0.000081343 -0.000016915 -0.000011100 4 6 -0.000016325 -0.000003360 -0.000005170 5 6 0.000016701 -0.000001893 0.000006927 6 6 0.000048908 -0.000025106 0.000008540 7 6 -0.000379401 0.000181060 -0.000141912 8 6 -0.000106279 -0.000153810 -0.000330975 9 1 0.000030425 -0.000002225 0.000002308 10 1 0.000023956 0.000013510 -0.000008015 11 1 -0.000021817 0.000011083 0.000005990 12 1 -0.000022720 -0.000003326 0.000004970 13 1 0.000058536 -0.000014172 -0.000061599 14 1 -0.000050689 -0.000037418 0.000016208 15 16 0.000197052 -0.000046744 0.000518082 16 8 0.000018388 0.000068406 0.000135960 17 8 0.000101958 0.000034987 -0.000348812 18 1 -0.000024947 -0.000027355 0.000096884 19 1 0.000164806 -0.000026050 0.000050718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518082 RMS 0.000125729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317913 RMS 0.000059528 Search for a local minimum. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 DE= -3.77D-06 DEPred=-7.01D-07 R= 5.38D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 5.0454D+00 1.4134D-01 Trust test= 5.38D+00 RLast= 4.71D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 1 0 Eigenvalues --- 0.00111 0.00763 0.01609 0.01796 0.02084 Eigenvalues --- 0.02123 0.02140 0.02186 0.02194 0.02235 Eigenvalues --- 0.03286 0.03799 0.07054 0.07686 0.07932 Eigenvalues --- 0.08444 0.09264 0.09645 0.10289 0.11734 Eigenvalues --- 0.12942 0.15357 0.16000 0.16002 0.16128 Eigenvalues --- 0.16266 0.22000 0.22512 0.23495 0.24100 Eigenvalues --- 0.24632 0.33654 0.33722 0.33806 0.33920 Eigenvalues --- 0.34879 0.35488 0.35919 0.37226 0.37282 Eigenvalues --- 0.38453 0.41924 0.42101 0.44541 0.45780 Eigenvalues --- 0.46319 0.47678 0.53670 0.72773 1.06275 Eigenvalues --- 1.10716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-5.61705646D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.40380 -2.37520 0.48429 0.99879 -0.51167 Iteration 1 RMS(Cart)= 0.00377345 RMS(Int)= 0.00000769 Iteration 2 RMS(Cart)= 0.00000958 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68156 0.00007 -0.00016 0.00009 -0.00008 2.68148 R2 2.63296 -0.00003 0.00033 -0.00019 0.00014 2.63310 R3 2.81676 -0.00001 0.00006 -0.00010 -0.00004 2.81672 R4 2.63299 -0.00003 0.00024 -0.00012 0.00012 2.63311 R5 2.81668 0.00004 0.00017 -0.00006 0.00011 2.81679 R6 2.64993 0.00001 -0.00027 0.00008 -0.00019 2.64975 R7 2.05669 0.00003 0.00012 -0.00002 0.00010 2.05678 R8 2.63779 0.00000 0.00015 0.00007 0.00022 2.63801 R9 2.05863 0.00002 0.00006 0.00001 0.00007 2.05870 R10 2.64993 0.00001 -0.00023 0.00004 -0.00019 2.64974 R11 2.05864 0.00002 0.00005 0.00001 0.00006 2.05870 R12 2.05672 0.00002 0.00007 -0.00002 0.00005 2.05677 R13 2.09820 -0.00008 -0.00040 -0.00004 -0.00044 2.09776 R14 3.36164 0.00018 0.00038 0.00013 0.00051 3.36215 R15 2.09779 -0.00013 -0.00060 0.00032 -0.00028 2.09751 R16 2.09721 -0.00001 -0.00046 0.00033 -0.00014 2.09708 R17 3.36398 -0.00027 -0.00016 -0.00020 -0.00035 3.36363 R18 2.09784 -0.00009 -0.00017 -0.00004 -0.00021 2.09763 R19 2.73343 -0.00015 0.00020 -0.00010 0.00010 2.73353 R20 2.73418 -0.00032 -0.00012 -0.00022 -0.00034 2.73384 A1 2.09676 0.00001 0.00001 -0.00001 0.00001 2.09677 A2 2.01444 -0.00003 0.00021 -0.00004 0.00016 2.01460 A3 2.17198 0.00002 -0.00022 0.00005 -0.00016 2.17182 A4 2.09681 -0.00003 -0.00009 0.00003 -0.00006 2.09675 A5 2.01463 -0.00001 0.00002 0.00001 0.00003 2.01466 A6 2.17174 0.00003 0.00008 -0.00004 0.00003 2.17178 A7 2.08376 0.00002 0.00007 -0.00001 0.00007 2.08382 A8 2.10164 -0.00001 -0.00027 0.00006 -0.00021 2.10142 A9 2.09779 -0.00001 0.00020 -0.00005 0.00014 2.09794 A10 2.10262 0.00000 0.00002 -0.00004 -0.00002 2.10260 A11 2.08649 -0.00001 0.00009 -0.00004 0.00005 2.08654 A12 2.09407 0.00002 -0.00012 0.00008 -0.00004 2.09404 A13 2.10264 -0.00001 -0.00001 -0.00002 -0.00002 2.10261 A14 2.09408 0.00002 -0.00013 0.00009 -0.00004 2.09404 A15 2.08647 -0.00001 0.00014 -0.00007 0.00007 2.08654 A16 2.08378 0.00001 -0.00001 0.00004 0.00003 2.08382 A17 2.10165 -0.00001 -0.00019 0.00000 -0.00019 2.10146 A18 2.09775 0.00000 0.00020 -0.00004 0.00016 2.09791 A19 1.94611 0.00003 0.00094 0.00012 0.00105 1.94717 A20 1.83744 -0.00004 -0.00026 0.00000 -0.00025 1.83718 A21 1.94791 0.00003 0.00007 -0.00034 -0.00028 1.94763 A22 1.95874 -0.00002 0.00067 0.00002 0.00070 1.95944 A23 1.81557 0.00003 -0.00024 0.00031 0.00007 1.81564 A24 1.96147 -0.00003 -0.00115 -0.00011 -0.00127 1.96020 A25 1.94785 0.00001 0.00002 -0.00027 -0.00025 1.94760 A26 1.83678 0.00004 -0.00007 0.00004 -0.00003 1.83675 A27 1.94646 0.00001 0.00003 0.00025 0.00029 1.94675 A28 1.96015 -0.00008 -0.00032 -0.00007 -0.00040 1.95975 A29 1.81703 0.00001 0.00050 -0.00015 0.00035 1.81738 A30 1.95897 0.00001 -0.00016 0.00019 0.00003 1.95900 A31 1.72144 0.00003 0.00015 -0.00001 0.00014 1.72158 A32 1.90987 -0.00002 -0.00090 0.00000 -0.00091 1.90897 A33 1.90675 0.00011 0.00098 0.00025 0.00123 1.90798 A34 1.90938 -0.00007 -0.00060 -0.00001 -0.00061 1.90877 A35 1.90788 0.00004 0.00065 -0.00007 0.00058 1.90845 A36 2.07540 -0.00006 -0.00021 -0.00013 -0.00034 2.07506 D1 0.00131 0.00000 -0.00062 -0.00039 -0.00102 0.00030 D2 -3.13912 0.00001 -0.00156 -0.00028 -0.00184 -3.14096 D3 -3.13919 -0.00002 -0.00150 -0.00031 -0.00181 -3.14100 D4 0.00356 0.00000 -0.00243 -0.00020 -0.00263 0.00093 D5 -0.00084 -0.00001 0.00056 0.00011 0.00067 -0.00017 D6 3.14080 0.00000 0.00053 0.00018 0.00070 3.14150 D7 3.13956 0.00001 0.00152 0.00001 0.00154 3.14109 D8 -0.00198 0.00002 0.00149 0.00008 0.00157 -0.00042 D9 2.12013 0.00001 0.00697 0.00063 0.00760 2.12773 D10 -0.00821 0.00005 0.00578 0.00054 0.00631 -0.00189 D11 -2.14089 0.00009 0.00731 0.00087 0.00818 -2.13271 D12 -1.02032 -0.00001 0.00605 0.00072 0.00677 -1.01355 D13 3.13453 0.00003 0.00486 0.00063 0.00548 3.14001 D14 1.00185 0.00007 0.00639 0.00096 0.00735 1.00919 D15 -0.00062 0.00000 0.00016 0.00021 0.00037 -0.00025 D16 3.14106 0.00000 -0.00008 0.00041 0.00033 3.14140 D17 3.13970 -0.00001 0.00119 0.00009 0.00127 3.14097 D18 -0.00180 -0.00001 0.00095 0.00028 0.00123 -0.00057 D19 -2.12762 0.00002 -0.00179 -0.00004 -0.00183 -2.12944 D20 0.00300 -0.00004 -0.00222 -0.00025 -0.00247 0.00053 D21 2.13139 0.00000 -0.00244 0.00015 -0.00229 2.12911 D22 1.01519 0.00003 -0.00277 0.00008 -0.00269 1.01250 D23 -3.13738 -0.00003 -0.00320 -0.00013 -0.00333 -3.14071 D24 -1.00898 0.00001 -0.00342 0.00027 -0.00315 -1.01213 D25 -0.00052 0.00000 0.00034 0.00026 0.00060 0.00008 D26 3.14119 0.00000 0.00068 -0.00024 0.00044 -3.14156 D27 3.14098 0.00000 0.00058 0.00006 0.00065 -3.14156 D28 -0.00050 0.00000 0.00092 -0.00044 0.00048 -0.00002 D29 0.00100 -0.00001 -0.00040 -0.00055 -0.00095 0.00004 D30 -3.14069 0.00000 -0.00076 -0.00003 -0.00079 -3.14148 D31 -3.14072 -0.00001 -0.00074 -0.00005 -0.00079 -3.14150 D32 0.00078 -0.00001 -0.00111 0.00048 -0.00062 0.00016 D33 -0.00030 0.00001 -0.00006 0.00036 0.00030 0.00000 D34 3.14124 0.00000 -0.00002 0.00029 0.00027 3.14151 D35 3.14139 0.00001 0.00030 -0.00016 0.00014 3.14153 D36 -0.00026 0.00000 0.00034 -0.00023 0.00011 -0.00015 D37 0.00864 -0.00007 -0.00614 -0.00060 -0.00673 0.00191 D38 -1.98436 0.00001 -0.00525 -0.00058 -0.00582 -1.99019 D39 1.99897 0.00002 -0.00504 -0.00060 -0.00563 1.99334 D40 -2.11149 -0.00006 -0.00750 -0.00075 -0.00826 -2.11975 D41 2.17869 0.00001 -0.00661 -0.00073 -0.00735 2.17134 D42 -0.12116 0.00003 -0.00640 -0.00076 -0.00716 -0.12832 D43 2.13254 -0.00007 -0.00689 -0.00108 -0.00797 2.12457 D44 0.13953 0.00001 -0.00600 -0.00106 -0.00706 0.13248 D45 -2.16032 0.00002 -0.00579 -0.00108 -0.00687 -2.16719 D46 -0.00689 0.00006 0.00494 0.00050 0.00544 -0.00145 D47 1.98651 0.00003 0.00381 0.00049 0.00430 1.99080 D48 -1.99633 -0.00008 0.00357 0.00025 0.00382 -1.99251 D49 2.11575 0.00006 0.00472 0.00016 0.00488 2.12064 D50 -2.17404 0.00002 0.00359 0.00015 0.00374 -2.17030 D51 0.12631 -0.00009 0.00336 -0.00009 0.00327 0.12958 D52 -2.12715 0.00002 0.00503 0.00005 0.00508 -2.12207 D53 -0.13376 -0.00001 0.00390 0.00004 0.00394 -0.12981 D54 2.16659 -0.00012 0.00367 -0.00019 0.00347 2.17006 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.015496 0.001800 NO RMS Displacement 0.003774 0.001200 NO Predicted change in Energy=-1.885701D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330100 -1.148140 0.951575 2 6 0 -0.916874 -1.147263 1.079224 3 6 0 -0.225119 0.057327 1.188558 4 6 0 -0.938211 1.264518 1.170827 5 6 0 -2.328507 1.263650 1.045044 6 6 0 -3.031718 0.055582 0.934691 7 6 0 -2.962069 -2.493704 0.842961 8 6 0 -0.273808 -2.491982 1.084516 9 1 0 0.858821 0.063077 1.286848 10 1 0 -0.399921 2.207810 1.256102 11 1 0 -2.874513 2.206271 1.032071 12 1 0 -4.115702 0.060018 0.836892 13 1 0 -3.705607 -2.661601 1.649968 14 1 0 0.314683 -2.659530 2.010310 15 16 0 -1.613523 -3.651887 0.917102 16 8 0 -1.499033 -4.337013 -0.351722 17 8 0 -1.722368 -4.436354 2.127750 18 1 0 0.471708 -2.590440 0.268026 19 1 0 -3.552317 -2.593485 -0.091731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418979 0.000000 3 C 2.437264 1.393383 0.000000 4 C 2.793984 2.413614 1.402185 0.000000 5 C 2.413602 2.793989 2.429002 1.395974 0.000000 6 C 1.393378 2.437271 2.818057 2.429003 1.402181 7 C 1.490545 2.459989 3.757405 4.281090 3.815750 8 C 2.460065 1.490581 2.551896 3.815779 4.281135 9 H 3.427634 2.158964 1.088403 2.164774 3.414514 10 H 3.883391 3.399270 2.158632 1.089416 2.157643 11 H 3.399256 3.883396 3.414928 2.157642 1.089415 12 H 2.158975 3.427646 3.906445 3.414496 2.164746 13 H 2.161095 3.224283 4.440637 4.827262 4.203562 14 H 3.224917 2.161158 2.889286 4.203882 4.827994 15 S 2.604499 2.604754 3.969839 4.969050 4.968911 16 O 3.543750 3.544153 4.827582 5.831794 5.831501 17 O 3.544725 3.544905 4.828769 5.833571 5.833499 18 H 3.224530 2.160778 2.888532 4.202811 4.826900 19 H 2.161325 3.226183 4.442543 4.828228 4.203268 6 7 8 9 10 6 C 0.000000 7 C 2.551887 0.000000 8 C 3.757472 2.699092 0.000000 9 H 3.906452 4.618806 2.802162 0.000000 10 H 3.414929 5.370244 4.704613 2.487017 0.000000 11 H 2.158624 4.704593 5.370289 4.312305 2.484712 12 H 1.088397 2.802214 4.618893 4.994833 4.312282 13 H 2.889434 1.110089 3.482205 5.328201 5.898631 14 H 4.441530 3.482428 1.109725 2.869159 4.976995 15 S 3.969498 1.779174 1.779956 4.477740 5.993646 16 O 4.826891 2.639229 2.639715 5.254063 6.828459 17 O 4.828590 2.638453 2.639555 5.254954 6.830341 18 H 4.440705 3.482920 1.110019 2.868624 4.975864 19 H 2.888273 1.109954 3.484606 5.330661 5.899719 11 12 13 14 15 11 H 0.000000 12 H 2.486976 0.000000 13 H 4.976815 2.869926 0.000000 14 H 5.899486 5.329274 4.036407 0.000000 15 S 5.993440 4.477228 2.427874 2.428550 0.000000 16 O 6.827987 5.252965 3.418002 3.417998 1.446520 17 O 6.830258 5.254686 2.703935 2.705637 1.446688 18 H 5.898253 5.328495 4.400544 1.750709 2.428200 19 H 4.975943 2.867197 1.749757 4.401889 2.428349 16 17 18 19 16 O 0.000000 17 O 2.491492 0.000000 18 H 2.705259 3.417593 0.000000 19 H 2.706190 3.416282 4.040076 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 -0.698484 -0.709364 0.000531 2 6 0 -0.698703 0.709615 0.000710 3 6 0 -1.903872 1.408960 0.000466 4 6 0 -3.112287 0.697726 -0.000264 5 6 0 -3.112060 -0.698249 -0.000646 6 6 0 -1.903422 -1.409097 -0.000252 7 6 0 0.647760 -1.349167 0.001623 8 6 0 0.647341 1.349925 0.000709 9 1 0 -1.909127 2.497350 0.000788 10 1 0 -4.056032 1.241942 -0.000490 11 1 0 -4.055629 -1.242770 -0.001317 12 1 0 -1.908364 -2.497482 -0.000479 13 1 0 0.781267 -2.017288 0.878029 14 1 0 0.781180 2.019118 0.875784 15 16 0 1.807540 0.000043 -0.000443 16 8 0 2.541826 -0.000225 -1.246735 17 8 0 2.544008 0.000017 1.244756 18 1 0 0.780362 2.019039 -0.874925 19 1 0 0.781385 -2.021035 -0.871724 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5271175 0.6758492 0.6000076 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9506713340 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000269 0.000226 0.000016 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644662732 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9971 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 -0.000101953 0.000044854 0.000010648 2 6 0.000112662 0.000034422 0.000023547 3 6 -0.000037377 -0.000081963 -0.000014007 4 6 -0.000086250 0.000039590 0.000004778 5 6 0.000089412 0.000044647 -0.000001860 6 6 0.000032978 -0.000081746 0.000008743 7 6 -0.000185064 0.000066846 -0.000026328 8 6 -0.000174010 -0.000069320 -0.000199201 9 1 0.000008846 0.000009818 -0.000000526 10 1 0.000009520 -0.000003277 -0.000000354 11 1 -0.000009767 -0.000002709 0.000001723 12 1 -0.000010959 0.000008083 -0.000001082 13 1 0.000053710 0.000004293 0.000004167 14 1 0.000020109 -0.000026429 0.000040433 15 16 0.000149076 -0.000060736 0.000217901 16 8 0.000005484 0.000038826 0.000116384 17 8 0.000052961 0.000058804 -0.000220637 18 1 0.000006475 -0.000022542 0.000061834 19 1 0.000064146 -0.000001460 -0.000026162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220637 RMS 0.000076677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220510 RMS 0.000037050 Search for a local minimum. Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 DE= -2.14D-06 DEPred=-1.89D-07 R= 1.13D+01 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 5.0454D+00 9.4046D-02 Trust test= 1.13D+01 RLast= 3.13D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00113 0.00603 0.01594 0.01798 0.02084 Eigenvalues --- 0.02118 0.02141 0.02186 0.02193 0.02238 Eigenvalues --- 0.03302 0.03851 0.07084 0.07670 0.08058 Eigenvalues --- 0.08298 0.08491 0.09563 0.10121 0.11626 Eigenvalues --- 0.12194 0.14458 0.15932 0.16000 0.16003 Eigenvalues --- 0.16120 0.22000 0.22519 0.23346 0.24053 Eigenvalues --- 0.24551 0.33654 0.33723 0.33802 0.33869 Eigenvalues --- 0.34797 0.35241 0.35887 0.37217 0.37257 Eigenvalues --- 0.37887 0.39175 0.41943 0.44597 0.46048 Eigenvalues --- 0.46296 0.47674 0.54022 0.71698 0.94516 Eigenvalues --- 1.06373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.13028572D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.80385 -1.10927 -0.08753 0.74468 -0.35172 Iteration 1 RMS(Cart)= 0.00106168 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68148 0.00005 0.00025 0.00001 0.00026 2.68174 R2 2.63310 -0.00005 -0.00018 0.00001 -0.00017 2.63293 R3 2.81672 -0.00001 0.00001 0.00002 0.00002 2.81675 R4 2.63311 -0.00005 -0.00017 -0.00001 -0.00019 2.63293 R5 2.81679 0.00001 -0.00003 -0.00001 -0.00004 2.81675 R6 2.64975 0.00004 0.00008 0.00006 0.00015 2.64989 R7 2.05678 0.00001 0.00009 -0.00003 0.00007 2.05685 R8 2.63801 -0.00006 -0.00013 -0.00008 -0.00021 2.63780 R9 2.05870 0.00000 0.00004 -0.00003 0.00002 2.05872 R10 2.64974 0.00004 0.00008 0.00008 0.00016 2.64990 R11 2.05870 0.00000 0.00003 -0.00001 0.00002 2.05871 R12 2.05677 0.00001 0.00005 0.00001 0.00006 2.05683 R13 2.09776 -0.00003 -0.00020 -0.00002 -0.00023 2.09754 R14 3.36215 0.00010 0.00011 0.00015 0.00026 3.36241 R15 2.09751 -0.00001 -0.00027 0.00017 -0.00010 2.09741 R16 2.09708 0.00005 0.00014 0.00013 0.00027 2.09734 R17 3.36363 -0.00017 -0.00046 -0.00006 -0.00052 3.36311 R18 2.09763 -0.00004 -0.00023 0.00001 -0.00022 2.09741 R19 2.73353 -0.00012 -0.00014 0.00001 -0.00013 2.73339 R20 2.73384 -0.00022 -0.00030 -0.00009 -0.00039 2.73346 A1 2.09677 0.00000 0.00001 -0.00005 -0.00004 2.09672 A2 2.01460 -0.00003 -0.00006 0.00001 -0.00005 2.01455 A3 2.17182 0.00003 0.00006 0.00004 0.00010 2.17192 A4 2.09675 -0.00002 -0.00012 0.00003 -0.00009 2.09666 A5 2.01466 0.00000 -0.00011 0.00001 -0.00010 2.01456 A6 2.17178 0.00002 0.00023 -0.00004 0.00019 2.17197 A7 2.08382 0.00002 0.00012 0.00000 0.00012 2.08394 A8 2.10142 0.00000 -0.00004 0.00007 0.00003 2.10145 A9 2.09794 -0.00002 -0.00008 -0.00007 -0.00014 2.09780 A10 2.10260 0.00000 -0.00002 -0.00001 -0.00003 2.10257 A11 2.08654 -0.00001 -0.00011 0.00000 -0.00011 2.08644 A12 2.09404 0.00001 0.00013 0.00000 0.00014 2.09417 A13 2.10261 0.00000 -0.00004 0.00000 -0.00004 2.10257 A14 2.09404 0.00001 0.00013 0.00000 0.00014 2.09417 A15 2.08654 -0.00001 -0.00009 0.00000 -0.00009 2.08644 A16 2.08382 0.00001 0.00006 0.00002 0.00009 2.08390 A17 2.10146 0.00000 -0.00003 0.00005 0.00002 2.10148 A18 2.09791 -0.00001 -0.00003 -0.00008 -0.00011 2.09780 A19 1.94717 0.00000 0.00011 0.00005 0.00016 1.94733 A20 1.83718 -0.00001 -0.00003 -0.00003 -0.00006 1.83713 A21 1.94763 0.00001 0.00013 -0.00025 -0.00013 1.94751 A22 1.95944 -0.00002 -0.00002 0.00005 0.00003 1.95947 A23 1.81564 0.00003 0.00062 0.00012 0.00074 1.81638 A24 1.96020 -0.00001 -0.00082 0.00006 -0.00076 1.95944 A25 1.94760 0.00000 -0.00015 -0.00010 -0.00025 1.94735 A26 1.83675 0.00004 0.00016 0.00003 0.00019 1.83694 A27 1.94675 0.00000 0.00048 0.00006 0.00053 1.94728 A28 1.95975 -0.00004 -0.00058 0.00008 -0.00049 1.95926 A29 1.81738 -0.00001 -0.00020 -0.00011 -0.00031 1.81707 A30 1.95900 0.00000 0.00030 0.00004 0.00034 1.95934 A31 1.72158 0.00001 0.00003 -0.00001 0.00002 1.72160 A32 1.90897 0.00000 -0.00016 -0.00007 -0.00023 1.90873 A33 1.90798 0.00004 0.00057 0.00013 0.00069 1.90868 A34 1.90877 -0.00002 -0.00009 -0.00003 -0.00013 1.90864 A35 1.90845 0.00001 0.00014 0.00001 0.00015 1.90860 A36 2.07506 -0.00003 -0.00040 -0.00002 -0.00042 2.07464 D1 0.00030 0.00000 -0.00043 0.00005 -0.00038 -0.00008 D2 -3.14096 0.00001 -0.00083 0.00005 -0.00078 3.14145 D3 -3.14100 0.00000 -0.00072 -0.00002 -0.00073 3.14146 D4 0.00093 0.00000 -0.00111 -0.00002 -0.00113 -0.00020 D5 -0.00017 0.00000 0.00027 -0.00001 0.00026 0.00009 D6 3.14150 0.00000 0.00026 -0.00007 0.00019 -3.14150 D7 3.14109 0.00000 0.00059 0.00006 0.00065 -3.14144 D8 -0.00042 0.00000 0.00057 0.00000 0.00057 0.00016 D9 2.12773 -0.00001 0.00201 0.00003 0.00204 2.12977 D10 -0.00189 0.00002 0.00199 -0.00004 0.00195 0.00006 D11 -2.13271 0.00004 0.00293 0.00005 0.00299 -2.12972 D12 -1.01355 -0.00001 0.00171 -0.00004 0.00168 -1.01188 D13 3.14001 0.00001 0.00169 -0.00010 0.00158 -3.14159 D14 1.00919 0.00003 0.00263 -0.00001 0.00262 1.01181 D15 -0.00025 0.00000 0.00011 0.00015 0.00026 0.00001 D16 3.14140 0.00000 0.00005 0.00009 0.00014 3.14154 D17 3.14097 0.00000 0.00054 0.00015 0.00069 -3.14152 D18 -0.00057 0.00000 0.00048 0.00009 0.00058 0.00001 D19 -2.12944 0.00000 0.00032 0.00000 0.00032 -2.12913 D20 0.00053 -0.00002 -0.00037 0.00006 -0.00030 0.00023 D21 2.12911 0.00001 0.00037 0.00016 0.00053 2.12964 D22 1.01250 0.00001 -0.00010 0.00000 -0.00010 1.01240 D23 -3.14071 -0.00001 -0.00078 0.00006 -0.00072 -3.14143 D24 -1.01213 0.00001 -0.00005 0.00016 0.00011 -1.01202 D25 0.00008 0.00000 0.00037 -0.00039 -0.00002 0.00006 D26 -3.14156 0.00000 0.00028 -0.00015 0.00013 -3.14143 D27 -3.14156 0.00000 0.00043 -0.00033 0.00009 -3.14147 D28 -0.00002 0.00000 0.00034 -0.00009 0.00025 0.00023 D29 0.00004 0.00000 -0.00053 0.00044 -0.00009 -0.00005 D30 -3.14148 0.00000 -0.00040 0.00014 -0.00025 3.14145 D31 -3.14150 0.00000 -0.00044 0.00019 -0.00025 3.14143 D32 0.00016 0.00000 -0.00031 -0.00010 -0.00041 -0.00025 D33 0.00000 0.00000 0.00020 -0.00023 -0.00003 -0.00003 D34 3.14151 0.00000 0.00022 -0.00017 0.00005 3.14156 D35 3.14153 0.00000 0.00007 0.00006 0.00013 -3.14153 D36 -0.00015 0.00000 0.00008 0.00012 0.00021 0.00006 D37 0.00191 -0.00002 -0.00191 0.00007 -0.00184 0.00007 D38 -1.99019 0.00000 -0.00176 0.00013 -0.00163 -1.99182 D39 1.99334 0.00001 -0.00155 0.00011 -0.00144 1.99190 D40 -2.11975 -0.00001 -0.00202 0.00000 -0.00202 -2.12177 D41 2.17134 0.00001 -0.00187 0.00006 -0.00181 2.16953 D42 -0.12832 0.00002 -0.00166 0.00004 -0.00162 -0.12994 D43 2.12457 -0.00003 -0.00224 -0.00023 -0.00247 2.12210 D44 0.13248 -0.00001 -0.00210 -0.00016 -0.00226 0.13022 D45 -2.16719 0.00000 -0.00188 -0.00018 -0.00207 -2.16925 D46 -0.00145 0.00002 0.00136 -0.00007 0.00128 -0.00016 D47 1.99080 0.00002 0.00116 -0.00016 0.00100 1.99180 D48 -1.99251 -0.00003 0.00067 -0.00021 0.00046 -1.99205 D49 2.12064 0.00002 0.00095 -0.00013 0.00082 2.12145 D50 -2.17030 0.00002 0.00075 -0.00022 0.00053 -2.16977 D51 0.12958 -0.00003 0.00026 -0.00027 -0.00001 0.12957 D52 -2.12207 -0.00001 0.00050 -0.00019 0.00032 -2.12175 D53 -0.12981 -0.00001 0.00030 -0.00028 0.00003 -0.12979 D54 2.17006 -0.00006 -0.00019 -0.00033 -0.00051 2.16955 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.004235 0.001800 NO RMS Displacement 0.001062 0.001200 YES Predicted change in Energy=-1.646309D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330260 -1.148038 0.951543 2 6 0 -0.916848 -1.147211 1.078671 3 6 0 -0.225178 0.057327 1.187865 4 6 0 -0.938279 1.264611 1.170854 5 6 0 -2.328537 1.263778 1.045887 6 6 0 -3.031797 0.055640 0.935523 7 6 0 -2.962147 -2.493582 0.842037 8 6 0 -0.274006 -2.492014 1.084086 9 1 0 0.858846 0.063169 1.285623 10 1 0 -0.399791 2.207819 1.255918 11 1 0 -2.874701 2.206328 1.033691 12 1 0 -4.115866 0.060177 0.838308 13 1 0 -3.706835 -2.661564 1.647801 14 1 0 0.314547 -2.659295 2.010058 15 16 0 -1.613592 -3.651846 0.918052 16 8 0 -1.498995 -4.338334 -0.349946 17 8 0 -1.722180 -4.435384 2.129080 18 1 0 0.471615 -2.591171 0.267934 19 1 0 -3.550174 -2.593554 -0.093972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419117 0.000000 3 C 2.437237 1.393284 0.000000 4 C 2.794026 2.413677 1.402262 0.000000 5 C 2.413661 2.794066 2.428951 1.395863 0.000000 6 C 1.393288 2.437283 2.817941 2.428952 1.402267 7 C 1.490558 2.460074 3.757358 4.281142 3.815858 8 C 2.460085 1.490561 2.551919 3.815890 4.281183 9 H 3.427686 2.158921 1.088438 2.164785 3.414432 10 H 3.883443 3.399263 2.158643 1.089425 2.157634 11 H 3.399255 3.883481 3.414959 2.157631 1.089424 12 H 2.158934 3.427721 3.906361 3.414426 2.164784 13 H 2.161133 3.225089 4.441379 4.827756 4.203607 14 H 3.224803 2.161068 2.889176 4.203674 4.827631 15 S 2.604571 2.604698 3.969692 4.969055 4.968989 16 O 3.544412 3.544448 4.827971 5.832686 5.832679 17 O 3.544431 3.544574 4.828183 5.832893 5.832788 18 H 3.224973 2.161052 2.889002 4.203584 4.827700 19 H 2.161205 3.225121 4.441382 4.827755 4.203652 6 7 8 9 10 6 C 0.000000 7 C 2.551886 0.000000 8 C 3.757395 2.699017 0.000000 9 H 3.906371 4.618846 2.802308 0.000000 10 H 3.414965 5.370302 4.704655 2.486880 0.000000 11 H 2.158651 4.704629 5.370341 4.312305 2.484867 12 H 1.088428 2.802279 4.618871 4.994783 4.312305 13 H 2.888981 1.109969 3.482935 5.329239 5.899237 14 H 4.441117 3.482594 1.109866 2.869300 4.976727 15 S 3.969517 1.779313 1.779682 4.477656 5.993592 16 O 4.827930 2.639080 2.639308 5.254306 6.829287 17 O 4.827936 2.639051 2.639300 5.254531 6.829588 18 H 4.441303 3.482792 1.109904 2.869000 4.976521 19 H 2.889083 1.109902 3.483017 5.329251 5.899178 11 12 13 14 15 11 H 0.000000 12 H 2.486892 0.000000 13 H 4.976540 2.868877 0.000000 14 H 5.899057 5.328891 4.037666 0.000000 15 S 5.993494 4.477371 2.427933 2.428036 0.000000 16 O 6.829320 5.254222 3.417178 3.417269 1.446449 17 O 6.829386 5.254131 2.704981 2.704980 1.446482 18 H 5.899169 5.329160 4.400958 1.750516 2.428121 19 H 4.976621 2.869049 1.750126 4.400833 2.427864 16 17 18 19 16 O 0.000000 17 O 2.490943 0.000000 18 H 2.705117 3.417268 0.000000 19 H 2.705016 3.416995 4.038040 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 -0.698603 -0.709488 0.000033 2 6 0 -0.698671 0.709629 0.000066 3 6 0 -1.903743 1.408945 0.000009 4 6 0 -3.112319 0.697834 -0.000073 5 6 0 -3.112237 -0.698029 -0.000025 6 6 0 -1.903568 -1.408996 0.000043 7 6 0 0.647621 -1.349366 -0.000085 8 6 0 0.647488 1.349651 0.000241 9 1 0 -1.909008 2.497371 0.000086 10 1 0 -4.055942 1.242282 -0.000276 11 1 0 -4.055796 -1.242585 0.000045 12 1 0 -1.908696 -2.497412 0.000107 13 1 0 0.781312 -2.018988 0.874994 14 1 0 0.781183 2.018678 0.875644 15 16 0 1.807485 -0.000044 -0.000042 16 8 0 2.542968 0.000165 -1.245546 17 8 0 2.543142 -0.000158 1.245398 18 1 0 0.781139 2.019130 -0.874872 19 1 0 0.781367 -2.018910 -0.875131 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275028 0.6758355 0.5999877 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9536487615 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000081 0.000052 0.000019 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) = -0.101645144831 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9971 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 -0.000034207 0.000022346 -0.000014389 2 6 0.000025071 0.000019283 0.000011694 3 6 0.000011387 -0.000050194 0.000003576 4 6 -0.000033551 0.000025933 -0.000011754 5 6 0.000030998 0.000022018 0.000012108 6 6 0.000003277 -0.000047171 -0.000002368 7 6 -0.000067857 0.000026137 0.000024010 8 6 -0.000089237 -0.000022553 -0.000028756 9 1 -0.000003957 0.000007502 -0.000003068 10 1 0.000002711 -0.000004888 0.000005977 11 1 -0.000003578 -0.000004652 -0.000004766 12 1 0.000001612 0.000007048 -0.000001159 13 1 0.000012323 0.000005264 0.000007858 14 1 0.000024758 -0.000001473 0.000011277 15 16 0.000110318 -0.000034463 0.000034763 16 8 -0.000003880 0.000004217 0.000009877 17 8 0.000001383 0.000016507 -0.000032081 18 1 0.000012456 -0.000006045 0.000005815 19 1 -0.000000029 0.000015183 -0.000028615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110318 RMS 0.000028137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073035 RMS 0.000011909 Search for a local minimum. Step number 29 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -4.82D-07 DEPred=-1.65D-07 R= 2.93D+00 Trust test= 2.93D+00 RLast= 8.75D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00105 0.00617 0.01618 0.01799 0.02083 Eigenvalues --- 0.02113 0.02150 0.02185 0.02191 0.02237 Eigenvalues --- 0.03225 0.04405 0.05926 0.07106 0.07667 Eigenvalues --- 0.08351 0.08626 0.09462 0.09913 0.11495 Eigenvalues --- 0.12533 0.14063 0.15875 0.15998 0.16000 Eigenvalues --- 0.16137 0.21926 0.22001 0.23329 0.24000 Eigenvalues --- 0.24471 0.33642 0.33672 0.33710 0.33809 Eigenvalues --- 0.34350 0.34954 0.35144 0.36030 0.37178 Eigenvalues --- 0.37290 0.38847 0.41951 0.44319 0.46096 Eigenvalues --- 0.46323 0.47674 0.54001 0.67433 0.83820 Eigenvalues --- 1.06661 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.31147864D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30239 -0.33763 -0.07840 0.25182 -0.13819 Iteration 1 RMS(Cart)= 0.00007972 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68174 0.00002 0.00009 0.00001 0.00010 2.68184 R2 2.63293 -0.00003 -0.00008 -0.00002 -0.00010 2.63283 R3 2.81675 -0.00001 0.00000 0.00001 0.00000 2.81675 R4 2.63293 -0.00002 -0.00007 -0.00002 -0.00009 2.63284 R5 2.81675 0.00000 -0.00003 0.00001 -0.00003 2.81673 R6 2.64989 0.00002 0.00007 0.00002 0.00009 2.64998 R7 2.05685 0.00000 0.00000 -0.00001 -0.00001 2.05684 R8 2.63780 -0.00002 -0.00007 -0.00002 -0.00009 2.63771 R9 2.05872 0.00000 0.00000 -0.00001 -0.00001 2.05871 R10 2.64990 0.00002 0.00008 0.00001 0.00008 2.64999 R11 2.05871 0.00000 0.00000 -0.00001 -0.00001 2.05871 R12 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R13 2.09754 0.00000 -0.00001 -0.00002 -0.00004 2.09750 R14 3.36241 0.00007 0.00000 0.00011 0.00010 3.36252 R15 2.09741 0.00002 0.00005 0.00001 0.00006 2.09748 R16 2.09734 0.00002 0.00012 0.00000 0.00012 2.09746 R17 3.36311 -0.00005 -0.00011 -0.00001 -0.00013 3.36299 R18 2.09741 0.00000 -0.00003 0.00001 -0.00002 2.09740 R19 2.73339 -0.00001 -0.00006 0.00001 -0.00005 2.73335 R20 2.73346 -0.00004 -0.00009 -0.00001 -0.00010 2.73336 A1 2.09672 0.00000 -0.00001 -0.00001 -0.00002 2.09670 A2 2.01455 -0.00001 -0.00004 0.00002 -0.00002 2.01452 A3 2.17192 0.00001 0.00005 -0.00001 0.00004 2.17196 A4 2.09666 0.00000 -0.00001 0.00002 0.00001 2.09667 A5 2.01456 0.00000 -0.00003 0.00000 -0.00003 2.01453 A6 2.17197 -0.00001 0.00004 -0.00002 0.00002 2.17199 A7 2.08394 0.00000 0.00002 -0.00002 0.00000 2.08394 A8 2.10145 0.00001 0.00003 0.00004 0.00008 2.10153 A9 2.09780 -0.00001 -0.00006 -0.00002 -0.00008 2.09772 A10 2.10257 0.00000 -0.00001 0.00000 -0.00001 2.10257 A11 2.08644 0.00000 -0.00004 -0.00002 -0.00006 2.08638 A12 2.09417 0.00001 0.00005 0.00002 0.00007 2.09424 A13 2.10257 0.00000 -0.00001 0.00001 -0.00001 2.10256 A14 2.09417 0.00001 0.00005 0.00002 0.00007 2.09424 A15 2.08644 -0.00001 -0.00004 -0.00003 -0.00007 2.08638 A16 2.08390 0.00000 0.00002 0.00000 0.00002 2.08393 A17 2.10148 0.00001 0.00002 0.00004 0.00006 2.10154 A18 2.09780 -0.00001 -0.00005 -0.00004 -0.00008 2.09772 A19 1.94733 0.00000 -0.00005 0.00003 -0.00003 1.94730 A20 1.83713 -0.00001 0.00003 -0.00003 -0.00001 1.83712 A21 1.94751 -0.00001 -0.00006 -0.00008 -0.00014 1.94736 A22 1.95947 0.00000 -0.00007 0.00003 -0.00004 1.95943 A23 1.81638 0.00001 0.00022 0.00004 0.00026 1.81663 A24 1.95944 0.00001 -0.00007 0.00002 -0.00005 1.95939 A25 1.94735 -0.00001 -0.00004 0.00000 -0.00004 1.94731 A26 1.83694 0.00002 0.00006 0.00001 0.00007 1.83701 A27 1.94728 0.00000 0.00011 0.00001 0.00012 1.94740 A28 1.95926 0.00000 -0.00008 0.00006 -0.00001 1.95925 A29 1.81707 -0.00001 -0.00014 -0.00006 -0.00020 1.81687 A30 1.95934 0.00000 0.00009 -0.00002 0.00007 1.95941 A31 1.72160 0.00000 -0.00001 0.00000 -0.00001 1.72159 A32 1.90873 0.00000 0.00005 -0.00006 -0.00001 1.90873 A33 1.90868 0.00000 0.00006 0.00001 0.00007 1.90874 A34 1.90864 0.00000 0.00004 -0.00002 0.00002 1.90865 A35 1.90860 0.00000 -0.00004 0.00005 0.00001 1.90861 A36 2.07464 0.00000 -0.00008 0.00002 -0.00007 2.07457 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D2 3.14145 0.00000 0.00000 0.00003 0.00003 3.14148 D3 3.14146 0.00000 0.00003 0.00000 0.00002 3.14148 D4 -0.00020 0.00000 0.00003 0.00003 0.00006 -0.00014 D5 0.00009 0.00000 -0.00001 -0.00003 -0.00004 0.00005 D6 -3.14150 0.00000 -0.00003 -0.00002 -0.00004 -3.14154 D7 -3.14144 0.00000 -0.00003 -0.00003 -0.00007 -3.14151 D8 0.00016 0.00000 -0.00005 -0.00002 -0.00007 0.00008 D9 2.12977 0.00000 0.00001 -0.00005 -0.00004 2.12973 D10 0.00006 0.00000 0.00010 -0.00008 0.00003 0.00009 D11 -2.12972 0.00000 0.00021 -0.00003 0.00017 -2.12955 D12 -1.01188 0.00000 0.00003 -0.00004 -0.00001 -1.01189 D13 -3.14159 0.00000 0.00013 -0.00007 0.00006 -3.14154 D14 1.01181 0.00000 0.00023 -0.00003 0.00020 1.01201 D15 0.00001 0.00000 0.00003 0.00000 0.00002 0.00003 D16 3.14154 0.00000 0.00002 0.00006 0.00008 -3.14157 D17 -3.14152 0.00000 0.00003 -0.00004 -0.00001 -3.14153 D18 0.00001 0.00000 0.00002 0.00002 0.00004 0.00005 D19 -2.12913 -0.00001 -0.00006 -0.00005 -0.00012 -2.12924 D20 0.00023 0.00000 -0.00014 0.00003 -0.00011 0.00012 D21 2.12964 0.00000 0.00007 0.00002 0.00008 2.12972 D22 1.01240 -0.00001 -0.00006 -0.00002 -0.00008 1.01232 D23 -3.14143 0.00000 -0.00014 0.00006 -0.00008 -3.14150 D24 -1.01202 0.00000 0.00007 0.00005 0.00012 -1.01190 D25 0.00006 0.00000 -0.00005 0.00005 -0.00001 0.00005 D26 -3.14143 0.00000 -0.00005 -0.00007 -0.00012 -3.14154 D27 -3.14147 0.00000 -0.00004 -0.00002 -0.00006 -3.14153 D28 0.00023 0.00000 -0.00004 -0.00014 -0.00017 0.00006 D29 -0.00005 0.00000 0.00005 -0.00008 -0.00003 -0.00009 D30 3.14145 0.00000 0.00003 0.00004 0.00007 3.14152 D31 3.14143 0.00000 0.00004 0.00004 0.00008 3.14151 D32 -0.00025 0.00000 0.00003 0.00016 0.00019 -0.00006 D33 -0.00003 0.00000 -0.00002 0.00007 0.00006 0.00003 D34 3.14156 0.00000 0.00000 0.00006 0.00006 -3.14156 D35 -3.14153 0.00000 0.00000 -0.00005 -0.00005 -3.14158 D36 0.00006 0.00000 0.00001 -0.00006 -0.00005 0.00002 D37 0.00007 0.00000 -0.00016 0.00008 -0.00008 -0.00002 D38 -1.99182 0.00000 -0.00022 0.00012 -0.00009 -1.99191 D39 1.99190 0.00000 -0.00019 0.00014 -0.00005 1.99184 D40 -2.12177 0.00000 -0.00007 0.00005 -0.00002 -2.12179 D41 2.16953 0.00000 -0.00013 0.00009 -0.00003 2.16949 D42 -0.12994 0.00001 -0.00010 0.00011 0.00000 -0.12993 D43 2.12210 -0.00001 -0.00026 -0.00003 -0.00029 2.12181 D44 0.13022 -0.00001 -0.00032 0.00001 -0.00030 0.12991 D45 -2.16925 -0.00001 -0.00029 0.00003 -0.00026 -2.16951 D46 -0.00016 0.00000 0.00018 -0.00006 0.00011 -0.00005 D47 1.99180 0.00000 0.00024 -0.00014 0.00010 1.99190 D48 -1.99205 0.00000 0.00013 -0.00009 0.00004 -1.99202 D49 2.12145 0.00000 0.00012 -0.00002 0.00010 2.12155 D50 -2.16977 0.00000 0.00018 -0.00009 0.00009 -2.16968 D51 0.12957 0.00000 0.00007 -0.00005 0.00002 0.12959 D52 -2.12175 -0.00001 -0.00004 -0.00007 -0.00011 -2.12186 D53 -0.12979 -0.00001 0.00002 -0.00014 -0.00012 -0.12991 D54 2.16955 -0.00001 -0.00009 -0.00010 -0.00019 2.16936 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000300 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-2.262915D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4191 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3933 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3959 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7793 -DE/DX = 0.0001 ! ! R15 R(7,19) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.1099 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7797 -DE/DX = -0.0001 ! ! R18 R(8,18) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1333 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4251 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4416 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1298 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4257 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4445 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4009 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4043 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1948 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4687 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.544 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9873 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4684 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9872 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5445 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3989 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.406 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1951 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5738 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2597 -DE/DX = 0.0 ! ! A21 A(1,7,19) 111.5838 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2692 -DE/DX = 0.0 ! ! A23 A(13,7,19) 104.0707 -DE/DX = 0.0 ! ! A24 A(15,7,19) 112.2677 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5748 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.249 -DE/DX = 0.0 ! ! A27 A(2,8,18) 111.5712 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2573 -DE/DX = 0.0 ! ! A29 A(14,8,18) 104.1102 -DE/DX = 0.0 ! ! A30 A(15,8,18) 112.2617 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6405 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3625 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.359 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3569 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3549 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.8681 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0047 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9919 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9921 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0113 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0052 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9946 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9913 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0089 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.027 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 0.0034 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -122.0241 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9763 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -179.9999 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 57.9726 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0003 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -180.0032 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -179.996 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0005 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -121.9899 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.013 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 122.0193 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 58.0065 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -179.9905 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -57.9843 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0035 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -179.9904 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.993 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0131 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0029 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.9918 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.9909 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0143 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0014 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -180.0016 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.9962 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0036 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.0039 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -114.1229 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 114.1273 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5684 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 124.3048 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) -7.445 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 121.5875 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) 7.4608 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) -124.289 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -0.0094 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 114.1217 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -114.1361 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5504 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -124.3185 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) 7.4237 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -121.5673 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) -7.4361 -DE/DX = 0.0 ! ! D54 D(18,8,15,17) 124.3061 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330260 -1.148038 0.951543 2 6 0 -0.916848 -1.147211 1.078671 3 6 0 -0.225178 0.057327 1.187865 4 6 0 -0.938279 1.264611 1.170854 5 6 0 -2.328537 1.263778 1.045887 6 6 0 -3.031797 0.055640 0.935523 7 6 0 -2.962147 -2.493582 0.842037 8 6 0 -0.274006 -2.492014 1.084086 9 1 0 0.858846 0.063169 1.285623 10 1 0 -0.399791 2.207819 1.255918 11 1 0 -2.874701 2.206328 1.033691 12 1 0 -4.115866 0.060177 0.838308 13 1 0 -3.706835 -2.661564 1.647801 14 1 0 0.314547 -2.659295 2.010058 15 16 0 -1.613592 -3.651846 0.918052 16 8 0 -1.498995 -4.338334 -0.349946 17 8 0 -1.722180 -4.435384 2.129080 18 1 0 0.471615 -2.591171 0.267934 19 1 0 -3.550174 -2.593554 -0.093972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419117 0.000000 3 C 2.437237 1.393284 0.000000 4 C 2.794026 2.413677 1.402262 0.000000 5 C 2.413661 2.794066 2.428951 1.395863 0.000000 6 C 1.393288 2.437283 2.817941 2.428952 1.402267 7 C 1.490558 2.460074 3.757358 4.281142 3.815858 8 C 2.460085 1.490561 2.551919 3.815890 4.281183 9 H 3.427686 2.158921 1.088438 2.164785 3.414432 10 H 3.883443 3.399263 2.158643 1.089425 2.157634 11 H 3.399255 3.883481 3.414959 2.157631 1.089424 12 H 2.158934 3.427721 3.906361 3.414426 2.164784 13 H 2.161133 3.225089 4.441379 4.827756 4.203607 14 H 3.224803 2.161068 2.889176 4.203674 4.827631 15 S 2.604571 2.604698 3.969692 4.969055 4.968989 16 O 3.544412 3.544448 4.827971 5.832686 5.832679 17 O 3.544431 3.544574 4.828183 5.832893 5.832788 18 H 3.224973 2.161052 2.889002 4.203584 4.827700 19 H 2.161205 3.225121 4.441382 4.827755 4.203652 6 7 8 9 10 6 C 0.000000 7 C 2.551886 0.000000 8 C 3.757395 2.699017 0.000000 9 H 3.906371 4.618846 2.802308 0.000000 10 H 3.414965 5.370302 4.704655 2.486880 0.000000 11 H 2.158651 4.704629 5.370341 4.312305 2.484867 12 H 1.088428 2.802279 4.618871 4.994783 4.312305 13 H 2.888981 1.109969 3.482935 5.329239 5.899237 14 H 4.441117 3.482594 1.109866 2.869300 4.976727 15 S 3.969517 1.779313 1.779682 4.477656 5.993592 16 O 4.827930 2.639080 2.639308 5.254306 6.829287 17 O 4.827936 2.639051 2.639300 5.254531 6.829588 18 H 4.441303 3.482792 1.109904 2.869000 4.976521 19 H 2.889083 1.109902 3.483017 5.329251 5.899178 11 12 13 14 15 11 H 0.000000 12 H 2.486892 0.000000 13 H 4.976540 2.868877 0.000000 14 H 5.899057 5.328891 4.037666 0.000000 15 S 5.993494 4.477371 2.427933 2.428036 0.000000 16 O 6.829320 5.254222 3.417178 3.417269 1.446449 17 O 6.829386 5.254131 2.704981 2.704980 1.446482 18 H 5.899169 5.329160 4.400958 1.750516 2.428121 19 H 4.976621 2.869049 1.750126 4.400833 2.427864 16 17 18 19 16 O 0.000000 17 O 2.490943 0.000000 18 H 2.705117 3.417268 0.000000 19 H 2.705016 3.416995 4.038040 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 -0.698603 -0.709488 0.000033 2 6 0 -0.698671 0.709629 0.000066 3 6 0 -1.903743 1.408945 0.000009 4 6 0 -3.112319 0.697834 -0.000073 5 6 0 -3.112237 -0.698029 -0.000025 6 6 0 -1.903568 -1.408996 0.000043 7 6 0 0.647621 -1.349366 -0.000085 8 6 0 0.647488 1.349651 0.000241 9 1 0 -1.909008 2.497371 0.000086 10 1 0 -4.055942 1.242282 -0.000276 11 1 0 -4.055796 -1.242585 0.000045 12 1 0 -1.908696 -2.497412 0.000107 13 1 0 0.781312 -2.018988 0.874994 14 1 0 0.781183 2.018678 0.875644 15 16 0 1.807485 -0.000044 -0.000042 16 8 0 2.542968 0.000165 -1.245546 17 8 0 2.543142 -0.000158 1.245398 18 1 0 0.781139 2.019130 -0.874872 19 1 0 0.781367 -2.018910 -0.875131 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275028 0.6758355 0.5999877 ********************************************************************** 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 -- -1.17793 -1.11935 -1.04468 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91465 -0.89281 -0.79312 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59575 -0.59535 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48036 -0.47609 -0.45929 -0.43302 -0.42815 Alpha occ. eigenvalues -- -0.42112 -0.40653 -0.37287 -0.36102 Alpha virt. eigenvalues -- -0.00756 -0.00748 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10708 0.12245 0.13357 0.13874 0.14560 Alpha virt. eigenvalues -- 0.15939 0.16281 0.16475 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20945 0.21151 0.21494 0.32221 0.32730 Alpha virt. eigenvalues -- 0.32959 0.34534 0.36203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956981 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.957007 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169619 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137210 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137213 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169630 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797183 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797021 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842470 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848852 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848853 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842478 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772837 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772907 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555596 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924177 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924210 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772903 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 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772854 Mulliken charges: 1 1 C 0.043019 2 C 0.042993 3 C -0.169619 4 C -0.137210 5 C -0.137213 6 C -0.169630 7 C -0.797183 8 C -0.797021 9 H 0.157530 10 H 0.151148 11 H 0.151147 12 H 0.157522 13 H 0.227163 14 H 0.227093 15 S 2.444404 16 O -0.924177 17 O -0.924210 18 H 0.227097 19 H 0.227146 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043019 2 C 0.042993 3 C -0.012089 4 C 0.013938 5 C 0.013934 6 C -0.012107 7 C -0.342873 8 C -0.342831 15 S 2.444404 16 O -0.924177 17 O -0.924210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5827 Y= -0.0022 Z= 0.0003 Tot= 5.5827 N-N= 3.409536487615D+02 E-N=-6.097492517666D+02 KE=-3.445631248491D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C8H8O2S1|AP3714|22-Nov-20 16|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.3302595419,-1.1480383974,0.95154279|C,-0.91684 81876,-1.1472105344,1.0786712565|C,-0.2251775765,0.057326655,1.1878652 718|C,-0.9382791231,1.2646107511,1.1708537411|C,-2.3285366403,1.263777 9312,1.0458869102|C,-3.0317972411,0.0556396099,0.9355226695|C,-2.96214 73224,-2.4935824504,0.842037046|C,-0.2740061275,-2.4920138095,1.084086 3266|H,0.8588462556,0.0631693421,1.2856227612|H,-0.3997912408,2.207819 1214,1.2559177839|H,-2.8747007417,2.2063276629,1.0336907027|H,-4.11586 6009,0.0601766595,0.8383079216|H,-3.7068349329,-2.6615638645,1.6478005 193|H,0.3145469008,-2.6592950817,2.0100583253|S,-1.6135922376,-3.65184 6261,0.9180516855|O,-1.4989954718,-4.3383336955,-0.3499459569|O,-1.722 1802495,-4.4353840121,2.1290795274|H,0.4716147424,-2.5911706637,0.2679 343605|H,-3.5501738851,-2.593554133,-0.0939720022||Version=EM64W-G09Re vD.01|State=1-A|HF=-0.1016451|RMSD=7.484e-009|RMSF=2.814e-005|Dipole=- 0.0096958,2.1947194,0.0849922|PG=C01 [X(C8H8O2S1)]||@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 16:26:25 2016. 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3302595419,-1.1480383974,0.95154279 C,0,-0.9168481876,-1.1472105344,1.0786712565 C,0,-0.2251775765,0.057326655,1.1878652718 C,0,-0.9382791231,1.2646107511,1.1708537411 C,0,-2.3285366403,1.2637779312,1.0458869102 C,0,-3.0317972411,0.0556396099,0.9355226695 C,0,-2.9621473224,-2.4935824504,0.842037046 C,0,-0.2740061275,-2.4920138095,1.0840863266 H,0,0.8588462556,0.0631693421,1.2856227612 H,0,-0.3997912408,2.2078191214,1.2559177839 H,0,-2.8747007417,2.2063276629,1.0336907027 H,0,-4.115866009,0.0601766595,0.8383079216 H,0,-3.7068349329,-2.6615638645,1.6478005193 H,0,0.3145469008,-2.6592950817,2.0100583253 S,0,-1.6135922376,-3.651846261,0.9180516855 O,0,-1.4989954718,-4.3383336955,-0.3499459569 O,0,-1.7221802495,-4.4353840121,2.1290795274 H,0,0.4716147424,-2.5911706637,0.2679343605 H,0,-3.5501738851,-2.593554133,-0.0939720022 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4191 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3933 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3933 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3959 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.11 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7793 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.1099 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.1099 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7797 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1333 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4251 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4416 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1298 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4257 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4445 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4009 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4043 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1948 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4687 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.544 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9873 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4684 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9872 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5445 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.3989 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.406 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1951 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5738 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2597 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 111.5838 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2692 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 104.0707 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 112.2677 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.5748 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.249 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 111.5712 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2573 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 104.1102 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 112.2617 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6405 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.3625 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.359 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.3569 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.3549 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.8681 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0047 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9919 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9921 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0113 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0052 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9946 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9913 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0089 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.027 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 0.0034 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -122.0241 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9763 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -179.9999 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 57.9726 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0003 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.9968 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.996 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0005 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -121.9899 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.013 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 122.0193 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 58.0065 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9905 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -57.9843 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0035 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.9904 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.993 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0131 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0029 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9918 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.9909 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0143 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0014 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.9984 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9962 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0036 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0039 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -114.1229 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 114.1273 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.5684 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 124.3048 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) -7.445 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 121.5875 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) 7.4608 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) -124.289 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0094 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 114.1217 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -114.1361 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.5504 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -124.3185 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 7.4237 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -121.5673 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) -7.4361 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) 124.3061 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 -2.330260 -1.148038 0.951543 2 6 0 -0.916848 -1.147211 1.078671 3 6 0 -0.225178 0.057327 1.187865 4 6 0 -0.938279 1.264611 1.170854 5 6 0 -2.328537 1.263778 1.045887 6 6 0 -3.031797 0.055640 0.935523 7 6 0 -2.962147 -2.493582 0.842037 8 6 0 -0.274006 -2.492014 1.084086 9 1 0 0.858846 0.063169 1.285623 10 1 0 -0.399791 2.207819 1.255918 11 1 0 -2.874701 2.206328 1.033691 12 1 0 -4.115866 0.060177 0.838308 13 1 0 -3.706835 -2.661564 1.647801 14 1 0 0.314547 -2.659295 2.010058 15 16 0 -1.613592 -3.651846 0.918052 16 8 0 -1.498995 -4.338334 -0.349946 17 8 0 -1.722180 -4.435384 2.129080 18 1 0 0.471615 -2.591171 0.267934 19 1 0 -3.550174 -2.593554 -0.093972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419117 0.000000 3 C 2.437237 1.393284 0.000000 4 C 2.794026 2.413677 1.402262 0.000000 5 C 2.413661 2.794066 2.428951 1.395863 0.000000 6 C 1.393288 2.437283 2.817941 2.428952 1.402267 7 C 1.490558 2.460074 3.757358 4.281142 3.815858 8 C 2.460085 1.490561 2.551919 3.815890 4.281183 9 H 3.427686 2.158921 1.088438 2.164785 3.414432 10 H 3.883443 3.399263 2.158643 1.089425 2.157634 11 H 3.399255 3.883481 3.414959 2.157631 1.089424 12 H 2.158934 3.427721 3.906361 3.414426 2.164784 13 H 2.161133 3.225089 4.441379 4.827756 4.203607 14 H 3.224803 2.161068 2.889176 4.203674 4.827631 15 S 2.604571 2.604698 3.969692 4.969055 4.968989 16 O 3.544412 3.544448 4.827971 5.832686 5.832679 17 O 3.544431 3.544574 4.828183 5.832893 5.832788 18 H 3.224973 2.161052 2.889002 4.203584 4.827700 19 H 2.161205 3.225121 4.441382 4.827755 4.203652 6 7 8 9 10 6 C 0.000000 7 C 2.551886 0.000000 8 C 3.757395 2.699017 0.000000 9 H 3.906371 4.618846 2.802308 0.000000 10 H 3.414965 5.370302 4.704655 2.486880 0.000000 11 H 2.158651 4.704629 5.370341 4.312305 2.484867 12 H 1.088428 2.802279 4.618871 4.994783 4.312305 13 H 2.888981 1.109969 3.482935 5.329239 5.899237 14 H 4.441117 3.482594 1.109866 2.869300 4.976727 15 S 3.969517 1.779313 1.779682 4.477656 5.993592 16 O 4.827930 2.639080 2.639308 5.254306 6.829287 17 O 4.827936 2.639051 2.639300 5.254531 6.829588 18 H 4.441303 3.482792 1.109904 2.869000 4.976521 19 H 2.889083 1.109902 3.483017 5.329251 5.899178 11 12 13 14 15 11 H 0.000000 12 H 2.486892 0.000000 13 H 4.976540 2.868877 0.000000 14 H 5.899057 5.328891 4.037666 0.000000 15 S 5.993494 4.477371 2.427933 2.428036 0.000000 16 O 6.829320 5.254222 3.417178 3.417269 1.446449 17 O 6.829386 5.254131 2.704981 2.704980 1.446482 18 H 5.899169 5.329160 4.400958 1.750516 2.428121 19 H 4.976621 2.869049 1.750126 4.400833 2.427864 16 17 18 19 16 O 0.000000 17 O 2.490943 0.000000 18 H 2.705117 3.417268 0.000000 19 H 2.705016 3.416995 4.038040 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 -0.698603 -0.709488 0.000033 2 6 0 -0.698671 0.709629 0.000066 3 6 0 -1.903743 1.408945 0.000009 4 6 0 -3.112319 0.697834 -0.000073 5 6 0 -3.112237 -0.698029 -0.000025 6 6 0 -1.903568 -1.408996 0.000043 7 6 0 0.647621 -1.349366 -0.000085 8 6 0 0.647488 1.349651 0.000241 9 1 0 -1.909008 2.497371 0.000086 10 1 0 -4.055942 1.242282 -0.000276 11 1 0 -4.055796 -1.242585 0.000045 12 1 0 -1.908696 -2.497412 0.000107 13 1 0 0.781312 -2.018988 0.874994 14 1 0 0.781183 2.018678 0.875644 15 16 0 1.807485 -0.000044 -0.000042 16 8 0 2.542968 0.000165 -1.245546 17 8 0 2.543142 -0.000158 1.245398 18 1 0 0.781139 2.019130 -0.874872 19 1 0 0.781367 -2.018910 -0.875131 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275028 0.6758355 0.5999877 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9536487615 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\ap3714\Desktop\3rdyearlab\ex3\chelotropic\prod_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645144831 A.U. after 2 cycles NFock= 1 Conv=0.27D-08 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=1.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17793 -1.11935 -1.04468 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91465 -0.89281 -0.79312 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59575 -0.59535 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48036 -0.47609 -0.45929 -0.43302 -0.42815 Alpha occ. eigenvalues -- -0.42112 -0.40653 -0.37287 -0.36102 Alpha virt. eigenvalues -- -0.00756 -0.00748 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10708 0.12245 0.13357 0.13874 0.14560 Alpha virt. eigenvalues -- 0.15939 0.16281 0.16475 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20945 0.21151 0.21494 0.32221 0.32730 Alpha virt. eigenvalues -- 0.32959 0.34534 0.36203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956981 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.957007 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169619 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137210 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137213 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169630 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797182 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797021 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842470 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848852 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848853 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842478 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772837 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772907 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555596 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924177 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924210 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772903 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 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772854 Mulliken charges: 1 1 C 0.043019 2 C 0.042993 3 C -0.169619 4 C -0.137210 5 C -0.137213 6 C -0.169630 7 C -0.797182 8 C -0.797021 9 H 0.157530 10 H 0.151148 11 H 0.151147 12 H 0.157522 13 H 0.227163 14 H 0.227093 15 S 2.444404 16 O -0.924177 17 O -0.924210 18 H 0.227097 19 H 0.227146 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043019 2 C 0.042993 3 C -0.012089 4 C 0.013938 5 C 0.013934 6 C -0.012107 7 C -0.342873 8 C -0.342831 15 S 2.444404 16 O -0.924177 17 O -0.924210 APT charges: 1 1 C 0.135127 2 C 0.135048 3 C -0.190039 4 C -0.187343 5 C -0.187393 6 C -0.190019 7 C -1.152763 8 C -1.152343 9 H 0.187816 10 H 0.190322 11 H 0.190321 12 H 0.187801 13 H 0.271898 14 H 0.271789 15 S 3.461376 16 O -1.257595 17 O -1.257607 18 H 0.271800 19 H 0.271889 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135127 2 C 0.135048 3 C -0.002223 4 C 0.002979 5 C 0.002928 6 C -0.002219 7 C -0.608976 8 C -0.608754 15 S 3.461376 16 O -1.257595 17 O -1.257607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5827 Y= -0.0022 Z= 0.0003 Tot= 5.5827 N-N= 3.409536487615D+02 E-N=-6.097492517360D+02 KE=-3.445631249773D+01 Exact polarizability: 112.848 -0.006 89.452 0.002 -0.002 42.433 Approx polarizability: 83.515 -0.004 79.043 0.003 -0.002 32.956 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 --- -3.0320 -0.2794 -0.1620 -0.0094 0.9620 1.4663 Low frequencies --- 51.5966 127.8742 230.3728 Diagonal vibrational polarizability: 47.8186882 41.0157560 108.7146273 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 -- 51.5962 127.8742 230.3728 Red. masses -- 5.0447 3.8444 3.5015 Frc consts -- 0.0079 0.0370 0.1095 IR Inten -- 7.7738 0.0000 12.2078 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.01 -0.14 -0.33 -0.07 0.13 0.23 0.15 -0.13 -0.19 14 1 0.01 0.14 -0.33 0.07 0.13 -0.23 0.15 0.13 -0.19 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 8 0.23 0.00 0.13 0.00 -0.18 0.00 0.08 0.00 -0.01 17 8 -0.23 0.00 0.13 0.00 0.18 0.00 -0.08 0.00 -0.01 18 1 -0.01 -0.14 -0.33 -0.07 -0.13 -0.23 -0.15 -0.13 -0.19 19 1 -0.01 0.14 -0.33 0.07 -0.13 0.23 -0.15 0.13 -0.19 4 5 6 A A A Frequencies -- 263.3889 298.7369 299.2896 Red. masses -- 3.2578 10.8119 5.8808 Frc consts -- 0.1332 0.5685 0.3104 IR Inten -- 0.0000 13.1338 20.9120 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.16 -0.02 0.00 0.03 0.25 0.00 2 6 0.00 0.00 -0.03 0.17 -0.01 0.00 -0.02 0.25 0.00 3 6 0.00 0.00 0.02 0.22 0.03 0.00 -0.16 0.04 0.00 4 6 0.00 0.00 0.04 0.24 0.01 0.00 -0.06 -0.16 0.00 5 6 0.00 0.00 -0.04 0.23 0.01 0.00 0.07 -0.16 0.00 6 6 0.00 0.00 -0.02 0.20 -0.04 0.00 0.17 0.04 0.00 7 6 0.00 0.00 0.18 0.08 -0.12 0.00 -0.05 0.15 0.00 8 6 0.00 0.00 -0.18 0.08 0.11 0.00 0.05 0.16 0.00 9 1 0.00 0.00 0.03 0.23 0.03 0.00 -0.37 0.04 0.00 10 1 0.00 0.00 0.09 0.23 0.00 0.00 -0.13 -0.28 0.00 11 1 0.00 0.00 -0.09 0.22 0.03 0.00 0.15 -0.28 0.00 12 1 0.00 0.00 -0.03 0.19 -0.03 0.00 0.38 0.04 0.00 13 1 -0.03 0.24 0.38 0.11 -0.12 0.00 -0.10 0.13 0.00 14 1 0.03 0.24 -0.38 0.10 0.11 0.00 0.10 0.14 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.22 0.00 -0.42 0.01 -0.16 -0.01 -0.23 0.00 17 8 0.00 -0.22 0.00 -0.42 0.01 0.16 -0.01 -0.23 0.00 18 1 -0.03 -0.24 -0.38 0.10 0.11 0.00 0.10 0.14 0.00 19 1 0.03 -0.24 0.38 0.11 -0.12 0.00 -0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.8875 404.0293 450.0286 Red. masses -- 2.6824 2.5580 6.7347 Frc consts -- 0.1668 0.2460 0.8036 IR Inten -- 7.9690 14.2763 151.1721 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 -0.18 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.05 0.05 0.05 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.05 -0.05 0.05 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 7 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 0.13 0.00 8 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 0.13 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 10 1 0.00 0.00 0.04 0.00 0.00 0.12 0.11 0.15 0.00 11 1 0.00 0.00 0.04 0.00 0.00 0.12 -0.11 0.15 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 13 1 0.01 0.30 0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 14 1 0.01 -0.30 0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 15 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 17 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 18 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 19 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9415 495.8734 535.1903 Red. masses -- 2.3524 12.6013 6.0899 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0001 151.6024 0.4662 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 0.01 0.00 0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 0.16 0.00 0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 -0.11 0.00 -0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 0.15 0.00 0.04 0.10 0.00 13 1 0.10 -0.13 -0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 14 1 -0.10 -0.13 0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 17 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 18 1 0.10 0.13 0.13 0.09 -0.15 -0.02 -0.28 -0.12 -0.01 19 1 -0.10 0.13 -0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 13 14 15 A A A Frequencies -- 586.9516 637.9396 796.5550 Red. masses -- 6.5185 2.5556 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9767 0.0000 43.6821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 -0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 -0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 -0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 -0.16 0.21 0.02 0.18 -0.22 -0.15 -0.06 0.09 0.06 14 1 -0.16 -0.21 0.02 -0.18 -0.22 0.15 -0.06 -0.09 0.06 15 16 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 -0.09 0.00 0.01 0.00 -0.01 0.00 0.01 17 8 -0.01 0.00 0.09 0.00 -0.01 0.00 0.01 0.00 0.01 18 1 -0.16 -0.21 -0.02 0.18 0.22 0.15 0.06 0.09 0.06 19 1 -0.16 0.21 -0.02 -0.18 0.22 -0.15 0.06 -0.09 0.06 16 17 18 A A A Frequencies -- 797.9234 824.5996 850.0821 Red. masses -- 4.5347 5.8575 6.3771 Frc consts -- 1.7011 2.3467 2.7152 IR Inten -- 38.4145 11.9641 198.6671 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.09 0.05 0.00 0.00 -0.02 0.00 2 6 0.01 -0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 0.00 3 6 0.03 -0.06 0.00 0.05 0.24 0.00 0.05 -0.02 0.00 4 6 -0.03 -0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 0.00 5 6 -0.03 0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 0.00 6 6 0.03 0.06 0.00 -0.05 0.24 0.00 -0.05 -0.01 0.00 7 6 0.15 0.32 0.00 0.13 -0.14 0.00 0.24 0.30 0.00 8 6 0.15 -0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 0.00 9 1 0.03 -0.06 0.00 -0.15 0.22 0.00 0.10 -0.01 0.00 10 1 0.01 0.06 0.00 0.30 -0.08 0.00 0.13 0.09 0.00 11 1 0.01 -0.06 0.00 -0.30 -0.08 0.00 -0.13 0.09 0.00 12 1 0.04 0.06 0.00 0.15 0.22 0.00 -0.10 -0.01 0.00 13 1 0.26 0.32 0.02 0.20 -0.13 -0.02 0.25 0.27 0.03 14 1 0.26 -0.32 0.02 -0.20 -0.13 0.02 -0.25 0.27 -0.03 15 16 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 0.00 16 8 -0.04 0.00 0.07 0.00 -0.02 0.00 0.00 0.02 0.00 17 8 -0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 0.02 0.00 18 1 0.26 -0.32 -0.02 -0.20 -0.13 -0.02 -0.25 0.27 0.03 19 1 0.26 0.32 -0.02 0.20 -0.13 0.02 0.25 0.27 -0.03 19 20 21 A A A Frequencies -- 874.6037 885.0942 900.1631 Red. masses -- 1.4870 2.9392 1.8411 Frc consts -- 0.6702 1.3566 0.8790 IR Inten -- 0.0000 11.8376 61.7327 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 -0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 -0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 -0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 -0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 -0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 -0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 -0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.07 0.32 0.16 0.37 -0.08 -0.03 -0.06 -0.39 -0.18 14 1 -0.07 0.32 -0.16 0.37 0.08 -0.03 -0.06 0.39 -0.18 15 16 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 17 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 18 1 0.07 -0.32 -0.16 0.37 0.08 0.03 0.06 -0.39 -0.18 19 1 -0.07 -0.32 0.16 0.37 -0.08 0.03 0.06 0.39 -0.18 22 23 24 A A A Frequencies -- 913.2273 956.4862 983.6357 Red. masses -- 1.4434 1.4836 1.6450 Frc consts -- 0.7093 0.7997 0.9377 IR Inten -- 0.0001 1.9575 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 -0.16 -0.21 -0.09 0.17 0.10 0.03 0.07 0.02 0.00 14 1 0.16 -0.21 0.09 0.17 -0.10 0.03 -0.07 0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 18 1 -0.16 0.21 0.09 -0.17 0.09 0.03 0.07 -0.02 0.00 19 1 0.16 0.21 -0.09 -0.17 -0.10 0.03 -0.07 -0.02 0.00 25 26 27 A A A Frequencies -- 1028.3954 1036.0107 1052.3503 Red. masses -- 15.5980 1.2137 1.1909 Frc consts -- 9.7194 0.7675 0.7770 IR Inten -- 438.2303 93.1854 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 2 6 0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 3 6 -0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 4 6 0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 7 6 0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 8 6 0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 9 1 0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 10 1 -0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 1 -0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 12 1 0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 13 1 -0.12 0.07 0.05 0.48 0.00 -0.05 -0.49 -0.02 0.04 14 1 -0.12 -0.07 0.05 0.48 0.00 -0.05 0.49 -0.02 -0.04 15 16 0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 16 8 -0.32 0.00 0.50 -0.02 0.00 0.03 0.00 0.00 0.00 17 8 -0.32 0.00 -0.50 0.02 0.00 0.03 0.00 0.00 0.00 18 1 -0.11 -0.07 -0.05 -0.48 0.00 -0.05 -0.49 0.02 -0.04 19 1 -0.11 0.07 -0.05 -0.48 0.00 -0.05 0.49 0.02 0.04 28 29 30 A A A Frequencies -- 1076.1919 1136.9735 1146.4566 Red. masses -- 3.4477 1.4862 1.5244 Frc consts -- 2.3527 1.1319 1.1805 IR Inten -- 76.9891 16.5817 7.7185 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 2 6 0.06 -0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 3 6 -0.18 0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 4 6 0.06 0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 5 6 0.06 -0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 6 6 -0.18 -0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 7 6 0.07 -0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 8 6 0.07 0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 9 1 0.49 0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 10 1 -0.23 -0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 11 1 -0.23 0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 12 1 0.49 -0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 13 1 0.00 -0.03 -0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 14 1 0.00 0.03 -0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 15 16 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 16 8 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 19 1 0.00 -0.03 0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 31 32 33 A A A Frequencies -- 1185.6678 1204.1994 1209.0786 Red. masses -- 6.3952 1.1305 1.1624 Frc consts -- 5.2970 0.9658 1.0012 IR Inten -- 627.7477 130.6482 30.0092 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 0.00 2 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 6 0.00 0.00 -0.07 0.04 0.06 0.00 0.05 0.06 0.00 8 6 0.00 0.00 -0.07 -0.04 0.06 0.00 0.05 -0.06 0.00 9 1 0.00 0.00 0.01 0.24 -0.01 0.00 -0.11 0.01 0.00 10 1 0.00 0.00 0.00 0.02 0.02 0.00 0.07 0.15 0.00 11 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.07 -0.16 0.00 12 1 0.00 0.00 0.01 -0.24 -0.01 0.00 -0.11 -0.01 0.00 13 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 -0.19 -0.34 -0.27 14 1 0.33 -0.26 0.09 0.18 -0.34 0.26 -0.19 0.35 -0.27 15 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 -0.19 0.35 0.27 19 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 -0.19 -0.34 0.27 34 35 36 A A A Frequencies -- 1219.2086 1232.4004 1246.4840 Red. masses -- 1.1971 1.2284 1.3709 Frc consts -- 1.0485 1.0993 1.2550 IR Inten -- 55.9427 120.3710 290.7638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.02 0.03 0.00 0.03 -0.03 0.00 2 6 0.07 0.03 0.00 0.02 -0.03 0.00 0.03 0.03 0.00 3 6 0.03 0.00 0.00 -0.05 0.02 0.00 0.05 0.04 0.00 4 6 -0.02 0.01 0.00 0.02 0.05 0.00 -0.06 -0.02 0.00 5 6 0.02 0.01 0.00 0.02 -0.05 0.00 -0.06 0.02 0.00 6 6 -0.03 0.00 0.00 -0.05 -0.02 0.00 0.05 -0.04 0.00 7 6 -0.04 0.00 0.00 0.04 -0.03 0.00 0.08 0.00 0.00 8 6 0.04 0.00 0.00 0.04 0.03 0.00 0.08 0.00 0.00 9 1 -0.05 0.00 0.00 -0.31 0.02 0.00 0.05 0.04 0.00 10 1 -0.15 -0.22 0.00 0.25 0.44 0.00 -0.21 -0.27 0.00 11 1 0.14 -0.21 0.00 0.25 -0.44 0.00 -0.21 0.27 0.00 12 1 0.05 0.00 0.00 -0.31 -0.02 0.00 0.05 -0.04 0.00 13 1 0.40 -0.14 -0.18 -0.14 0.16 0.16 -0.39 0.08 0.14 14 1 -0.39 -0.15 0.18 -0.14 -0.16 0.17 -0.39 -0.09 0.15 15 16 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 16 8 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 -0.39 -0.15 -0.18 -0.14 -0.16 -0.17 -0.39 -0.09 -0.15 19 1 0.40 -0.14 0.18 -0.14 0.16 -0.16 -0.39 0.08 -0.14 37 38 39 A A A Frequencies -- 1256.0877 1288.6145 1374.2590 Red. masses -- 1.9394 1.5771 3.9689 Frc consts -- 1.8028 1.5430 4.4163 IR Inten -- 51.8801 0.2361 58.2051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 2 6 0.06 0.14 0.00 0.07 0.00 0.00 0.22 0.00 0.00 3 6 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 4 6 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 5 6 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 6 6 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 7 6 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 8 6 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 9 1 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 10 1 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 11 1 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 12 1 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 13 1 0.03 0.11 0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 14 1 -0.03 0.11 -0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 15 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 17 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 18 1 -0.03 0.11 0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 19 1 0.03 0.11 -0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 40 41 42 A A A Frequencies -- 1498.4751 1519.2932 1641.9441 Red. masses -- 5.1532 5.5921 10.3520 Frc consts -- 6.8175 7.6051 16.4433 IR Inten -- 6.2222 78.3807 0.7223 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.07 0.00 -0.22 0.29 0.00 -0.21 -0.34 0.00 2 6 -0.21 0.07 0.00 -0.22 -0.29 0.00 -0.21 0.34 0.00 3 6 -0.07 -0.19 0.00 0.23 -0.01 0.00 0.07 -0.21 0.00 4 6 0.25 0.17 0.00 -0.06 0.07 0.00 0.11 0.45 0.00 5 6 -0.25 0.17 0.00 -0.06 -0.07 0.00 0.11 -0.45 0.00 6 6 0.07 -0.19 0.00 0.23 0.01 0.00 0.07 0.21 0.00 7 6 -0.08 0.01 0.00 0.08 -0.07 0.00 0.05 0.00 0.00 8 6 0.08 0.01 0.00 0.08 0.07 0.00 0.05 0.00 0.00 9 1 0.01 -0.16 0.00 -0.46 -0.03 0.00 -0.08 -0.12 0.00 10 1 -0.17 -0.50 0.00 -0.16 -0.14 0.00 -0.15 -0.11 0.00 11 1 0.17 -0.50 0.00 -0.16 0.14 0.00 -0.15 0.11 0.00 12 1 -0.01 -0.16 0.00 -0.46 0.03 0.00 -0.08 0.12 0.00 13 1 0.05 0.03 0.01 0.13 -0.02 -0.02 -0.09 -0.02 0.02 14 1 -0.05 0.03 -0.01 0.13 0.02 -0.02 -0.09 0.02 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 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 -0.05 0.03 0.01 0.13 0.02 0.02 -0.09 0.02 -0.02 19 1 0.05 0.03 -0.01 0.13 -0.02 0.02 -0.09 -0.02 -0.02 43 44 45 A A A Frequencies -- 1659.9230 2657.9256 2659.2456 Red. masses -- 11.3505 1.0841 1.0854 Frc consts -- 18.4264 4.5122 4.5221 IR Inten -- 2.6522 2.0312 324.2341 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.22 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.22 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.05 8 6 0.05 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.06 9 1 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.02 0.03 -0.07 0.35 -0.40 -0.06 0.29 -0.35 14 1 -0.03 0.02 -0.03 0.06 0.29 0.34 -0.07 -0.34 -0.40 15 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 0.02 0.03 -0.06 -0.29 0.34 0.07 0.34 -0.40 19 1 0.03 0.02 -0.03 0.07 -0.34 -0.40 0.06 -0.29 -0.34 46 47 48 A A A Frequencies -- 2740.1523 2745.5087 2747.1901 Red. masses -- 1.0499 1.0532 1.0691 Frc consts -- 4.6444 4.6772 4.7537 IR Inten -- 265.8952 24.0968 4.4928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 8 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 9 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 0.28 0.00 10 1 0.06 -0.03 0.00 0.01 -0.01 0.00 0.55 -0.32 0.00 11 1 -0.06 -0.03 0.00 0.01 0.01 0.00 -0.55 -0.32 0.00 12 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 0.28 0.00 13 1 0.06 -0.29 0.39 0.06 -0.29 0.38 -0.01 0.05 -0.06 14 1 -0.06 -0.29 -0.39 0.06 0.29 0.38 0.01 0.05 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 -0.29 0.39 0.06 0.29 -0.38 0.01 0.05 -0.06 19 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 -0.01 0.05 0.06 49 50 51 A A A Frequencies -- 2753.8216 2758.2847 2767.5422 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8063 4.8660 IR Inten -- 88.9130 331.4852 81.5083 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 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 -0.04 0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 5 6 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.63 0.00 0.00 0.50 0.00 10 1 0.45 -0.26 0.00 -0.25 0.15 0.00 -0.41 0.24 0.00 11 1 0.45 0.26 0.00 0.25 0.14 0.00 -0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 13 1 0.01 -0.05 0.06 -0.01 0.04 -0.05 0.01 -0.06 0.08 14 1 0.01 0.05 0.06 0.01 0.04 0.05 0.01 0.06 0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 0.01 0.05 -0.06 0.01 0.04 -0.05 0.01 0.06 -0.08 19 1 0.01 -0.05 -0.06 -0.01 0.04 0.05 0.01 -0.06 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 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 -- 714.041222670.385523007.96366 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52750 0.67584 0.59999 Zero-point vibrational energy 357594.6 (Joules/Mol) 85.46717 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.24 183.98 331.45 378.96 429.82 (Kelvin) 430.61 467.44 581.31 647.49 654.56 713.45 770.02 844.49 917.85 1146.06 1148.03 1186.41 1223.08 1258.36 1273.45 1295.13 1313.93 1376.17 1415.23 1479.63 1490.59 1514.10 1548.40 1635.85 1649.49 1705.91 1732.57 1739.59 1754.17 1773.15 1793.41 1807.23 1854.03 1977.25 2155.97 2185.92 2362.39 2388.26 3824.16 3826.06 3942.46 3950.17 3952.59 3962.13 3968.55 3981.87 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146177 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034555 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.997 93.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.336 Vibration 1 0.596 1.977 4.755 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.461 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176835D-46 -46.752431 -107.651450 Total V=0 0.785896D+16 15.895365 36.600431 Vib (Bot) 0.240948D-60 -60.618076 -139.578278 Vib (Bot) 1 0.400593D+01 0.602703 1.387776 Vib (Bot) 2 0.159511D+01 0.202790 0.466941 Vib (Bot) 3 0.854816D+00 -0.068127 -0.156869 Vib (Bot) 4 0.736198D+00 -0.133006 -0.306257 Vib (Bot) 5 0.637055D+00 -0.195823 -0.450900 Vib (Bot) 6 0.635681D+00 -0.196761 -0.453058 Vib (Bot) 7 0.576908D+00 -0.238893 -0.550072 Vib (Bot) 8 0.439842D+00 -0.356703 -0.821339 Vib (Bot) 9 0.381050D+00 -0.419018 -0.964825 Vib (Bot) 10 0.375428D+00 -0.425473 -0.979689 Vib (Bot) 11 0.332654D+00 -0.478008 -1.100653 Vib (Bot) 12 0.297380D+00 -0.526689 -1.212746 Vib (Bot) 13 0.257807D+00 -0.588706 -1.355546 Vib (V=0) 0.107083D+03 2.029720 4.673602 Vib (V=0) 1 0.453701D+01 0.656770 1.512269 Vib (V=0) 2 0.217164D+01 0.336787 0.775481 Vib (V=0) 3 0.149031D+01 0.173276 0.398983 Vib (V=0) 4 0.138994D+01 0.142995 0.329258 Vib (V=0) 5 0.130984D+01 0.117218 0.269904 Vib (V=0) 6 0.130876D+01 0.116860 0.269079 Vib (V=0) 7 0.126343D+01 0.101551 0.233829 Vib (V=0) 8 0.116593D+01 0.066672 0.153518 Vib (V=0) 9 0.112865D+01 0.052559 0.121021 Vib (V=0) 10 0.112526D+01 0.051252 0.118011 Vib (V=0) 11 0.110055D+01 0.041609 0.095809 Vib (V=0) 12 0.108175D+01 0.034127 0.078581 Vib (V=0) 13 0.106255D+01 0.026350 0.060673 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857297D+06 5.933131 13.661540 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034205 0.000022344 -0.000014391 2 6 0.000025071 0.000019286 0.000011694 3 6 0.000011389 -0.000050195 0.000003577 4 6 -0.000033552 0.000025932 -0.000011755 5 6 0.000030998 0.000022018 0.000012110 6 6 0.000003279 -0.000047170 -0.000002367 7 6 -0.000067862 0.000026139 0.000024010 8 6 -0.000089235 -0.000022551 -0.000028756 9 1 -0.000003958 0.000007502 -0.000003068 10 1 0.000002711 -0.000004888 0.000005977 11 1 -0.000003578 -0.000004652 -0.000004765 12 1 0.000001612 0.000007048 -0.000001159 13 1 0.000012324 0.000005264 0.000007859 14 1 0.000024759 -0.000001473 0.000011277 15 16 0.000110316 -0.000034463 0.000034764 16 8 -0.000003880 0.000004216 0.000009874 17 8 0.000001384 0.000016506 -0.000032078 18 1 0.000012456 -0.000006046 0.000005814 19 1 -0.000000029 0.000015183 -0.000028615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110316 RMS 0.000028137 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073037 RMS 0.000011909 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 --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07697 0.07738 Eigenvalues --- 0.08942 0.09143 0.10738 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16737 0.21593 0.22425 0.24284 0.25034 Eigenvalues --- 0.25135 0.26293 0.26405 0.27467 0.28071 Eigenvalues --- 0.28309 0.28533 0.36959 0.39099 0.46341 Eigenvalues --- 0.46746 0.51648 0.52338 0.53732 0.54454 Eigenvalues --- 0.68757 Angle between quadratic step and forces= 54.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014885 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68174 0.00002 0.00000 0.00013 0.00013 2.68187 R2 2.63293 -0.00003 0.00000 -0.00013 -0.00013 2.63280 R3 2.81675 -0.00001 0.00000 -0.00001 -0.00001 2.81674 R4 2.63293 -0.00002 0.00000 -0.00013 -0.00013 2.63280 R5 2.81675 0.00000 0.00000 -0.00001 -0.00001 2.81674 R6 2.64989 0.00002 0.00000 0.00015 0.00015 2.65004 R7 2.05685 0.00000 0.00000 -0.00002 -0.00002 2.05683 R8 2.63780 -0.00002 0.00000 -0.00013 -0.00013 2.63767 R9 2.05872 0.00000 0.00000 -0.00001 -0.00001 2.05870 R10 2.64990 0.00002 0.00000 0.00014 0.00014 2.65004 R11 2.05871 0.00000 0.00000 -0.00001 -0.00001 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09754 0.00000 0.00000 -0.00007 -0.00007 2.09747 R14 3.36241 0.00007 0.00000 0.00037 0.00037 3.36278 R15 2.09741 0.00002 0.00000 0.00006 0.00006 2.09747 R16 2.09734 0.00002 0.00000 0.00013 0.00013 2.09747 R17 3.36311 -0.00005 0.00000 -0.00033 -0.00033 3.36278 R18 2.09741 0.00000 0.00000 0.00006 0.00006 2.09747 R19 2.73339 -0.00001 0.00000 -0.00002 -0.00002 2.73338 R20 2.73346 -0.00004 0.00000 -0.00008 -0.00008 2.73338 A1 2.09672 0.00000 0.00000 -0.00003 -0.00003 2.09669 A2 2.01455 -0.00001 0.00000 -0.00002 -0.00002 2.01453 A3 2.17192 0.00001 0.00000 0.00005 0.00005 2.17197 A4 2.09666 0.00000 0.00000 0.00003 0.00003 2.09669 A5 2.01456 0.00000 0.00000 -0.00003 -0.00003 2.01453 A6 2.17197 -0.00001 0.00000 0.00000 0.00000 2.17197 A7 2.08394 0.00000 0.00000 -0.00001 -0.00001 2.08393 A8 2.10145 0.00001 0.00000 0.00013 0.00013 2.10158 A9 2.09780 -0.00001 0.00000 -0.00012 -0.00012 2.09768 A10 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A11 2.08644 0.00000 0.00000 -0.00010 -0.00010 2.08634 A12 2.09417 0.00001 0.00000 0.00010 0.00010 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09417 0.00001 0.00000 0.00011 0.00011 2.09428 A15 2.08644 -0.00001 0.00000 -0.00011 -0.00011 2.08634 A16 2.08390 0.00000 0.00000 0.00002 0.00002 2.08393 A17 2.10148 0.00001 0.00000 0.00010 0.00010 2.10158 A18 2.09780 -0.00001 0.00000 -0.00012 -0.00012 2.09768 A19 1.94733 0.00000 0.00000 -0.00001 -0.00001 1.94732 A20 1.83713 -0.00001 0.00000 -0.00005 -0.00005 1.83707 A21 1.94751 -0.00001 0.00000 -0.00019 -0.00019 1.94732 A22 1.95947 0.00000 0.00000 -0.00007 -0.00007 1.95940 A23 1.81638 0.00001 0.00000 0.00036 0.00036 1.81673 A24 1.95944 0.00001 0.00000 -0.00005 -0.00005 1.95940 A25 1.94735 -0.00001 0.00000 -0.00003 -0.00003 1.94732 A26 1.83694 0.00002 0.00000 0.00013 0.00013 1.83707 A27 1.94728 0.00000 0.00000 0.00003 0.00003 1.94732 A28 1.95926 0.00000 0.00000 0.00014 0.00014 1.95940 A29 1.81707 -0.00001 0.00000 -0.00033 -0.00033 1.81673 A30 1.95934 0.00000 0.00000 0.00006 0.00006 1.95940 A31 1.72160 0.00000 0.00000 -0.00002 -0.00002 1.72158 A32 1.90873 0.00000 0.00000 -0.00006 -0.00006 1.90867 A33 1.90868 0.00000 0.00000 0.00000 0.00000 1.90867 A34 1.90864 0.00000 0.00000 0.00003 0.00003 1.90867 A35 1.90860 0.00000 0.00000 0.00007 0.00007 1.90867 A36 2.07464 0.00000 0.00000 -0.00001 -0.00001 2.07463 D1 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D2 3.14145 0.00000 0.00000 0.00014 0.00014 -3.14159 D3 3.14146 0.00000 0.00000 0.00014 0.00014 -3.14159 D4 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D5 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D6 -3.14150 0.00000 0.00000 -0.00009 -0.00009 3.14159 D7 -3.14144 0.00000 0.00000 -0.00015 -0.00015 -3.14159 D8 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D9 2.12977 0.00000 0.00000 -0.00019 -0.00019 2.12959 D10 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D11 -2.12972 0.00000 0.00000 0.00014 0.00014 -2.12959 D12 -1.01188 0.00000 0.00000 -0.00013 -0.00013 -1.01201 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.01181 0.00000 0.00000 0.00019 0.00019 1.01201 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 3.14154 0.00000 0.00000 0.00006 0.00006 3.14159 D17 -3.14152 0.00000 0.00000 -0.00007 -0.00007 3.14159 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 -2.12913 -0.00001 0.00000 -0.00046 -0.00046 -2.12959 D20 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D21 2.12964 0.00000 0.00000 -0.00005 -0.00005 2.12959 D22 1.01240 -0.00001 0.00000 -0.00040 -0.00040 1.01201 D23 -3.14143 0.00000 0.00000 -0.00017 -0.00017 3.14159 D24 -1.01202 0.00000 0.00000 0.00001 0.00001 -1.01201 D25 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D26 -3.14143 0.00000 0.00000 -0.00017 -0.00017 3.14159 D27 -3.14147 0.00000 0.00000 -0.00012 -0.00012 -3.14159 D28 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D29 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D30 3.14145 0.00000 0.00000 0.00014 0.00014 -3.14159 D31 3.14143 0.00000 0.00000 0.00016 0.00016 -3.14159 D32 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D33 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D34 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D35 -3.14153 0.00000 0.00000 -0.00007 -0.00007 3.14159 D36 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D37 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D38 -1.99182 0.00000 0.00000 -0.00007 -0.00007 -1.99189 D39 1.99190 0.00000 0.00000 0.00000 0.00000 1.99189 D40 -2.12177 0.00000 0.00000 0.00002 0.00002 -2.12175 D41 2.16953 0.00000 0.00000 0.00002 0.00002 2.16954 D42 -0.12994 0.00001 0.00000 0.00009 0.00009 -0.12985 D43 2.12210 -0.00001 0.00000 -0.00036 -0.00036 2.12175 D44 0.13022 -0.00001 0.00000 -0.00036 -0.00036 0.12985 D45 -2.16925 -0.00001 0.00000 -0.00029 -0.00029 -2.16954 D46 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D47 1.99180 0.00000 0.00000 0.00009 0.00009 1.99189 D48 -1.99205 0.00000 0.00000 0.00016 0.00016 -1.99189 D49 2.12145 0.00000 0.00000 0.00029 0.00029 2.12175 D50 -2.16977 0.00000 0.00000 0.00022 0.00022 -2.16954 D51 0.12957 0.00000 0.00000 0.00029 0.00029 0.12985 D52 -2.12175 -0.00001 0.00000 0.00000 0.00000 -2.12175 D53 -0.12979 -0.00001 0.00000 -0.00007 -0.00007 -0.12985 D54 2.16955 -0.00001 0.00000 -0.00001 -0.00001 2.16954 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000640 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-5.676439D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4191 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3933 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3959 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7793 -DE/DX = 0.0001 ! ! R15 R(7,19) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.1099 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7797 -DE/DX = -0.0001 ! ! R18 R(8,18) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1333 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4251 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4416 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1298 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4257 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4445 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4009 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4043 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1948 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4687 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.544 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9873 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4684 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9872 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5445 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3989 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.406 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1951 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5738 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2597 -DE/DX = 0.0 ! ! A21 A(1,7,19) 111.5838 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2692 -DE/DX = 0.0 ! ! A23 A(13,7,19) 104.0707 -DE/DX = 0.0 ! ! A24 A(15,7,19) 112.2677 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5748 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.249 -DE/DX = 0.0 ! ! A27 A(2,8,18) 111.5712 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2573 -DE/DX = 0.0 ! ! A29 A(14,8,18) 104.1102 -DE/DX = 0.0 ! ! A30 A(15,8,18) 112.2617 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6405 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3625 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.359 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3569 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3549 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.8681 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0047 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0081 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0079 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0113 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0052 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0054 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9913 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0089 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.027 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 0.0034 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -122.0241 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9763 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 180.0001 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 57.9726 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0003 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.9968 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 180.004 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0005 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -121.9899 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.013 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 122.0193 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 58.0065 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 180.0095 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -57.9843 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0035 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 180.0096 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.993 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0131 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0029 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -180.0082 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -180.0091 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0143 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0014 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.9984 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0038 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0036 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.0039 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -114.1229 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 114.1273 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5684 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 124.3048 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) -7.445 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 121.5875 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) 7.4608 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) -124.289 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -0.0094 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 114.1217 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -114.1361 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5504 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -124.3185 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) 7.4237 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -121.5673 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) -7.4361 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 16:26:31 2016.