Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4604. 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 28-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_CHELE_MINI2.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.82169 0.7084 -0.00007 C -0.82164 -0.70885 -0.00005 C -2.06102 -1.3865 -0.00009 C -3.27148 -0.69964 -0.00016 C -3.27151 0.69887 -0.00018 C -2.06115 1.38586 -0.00013 H -2.06514 -2.47684 -0.00007 H -4.21173 -1.24799 -0.0002 H -4.21182 1.24713 -0.00024 H -2.06543 2.47616 -0.00014 S 2.179 -0.00039 0.07851 O 3.04341 0.00315 1.20757 O 2.58226 -0.00171 -1.28509 C 0.35959 1.56281 -0.00004 H 0.59636 2.09056 -0.91076 H 0.59601 2.09093 0.91056 C 0.35953 -1.56352 0.00004 H 0.5959 -2.09177 0.91062 H 0.59625 -2.0915 -0.91061 Add virtual bond connecting atoms C14 and S11 Dist= 4.54D+00. Add virtual bond connecting atoms C17 and S11 Dist= 4.54D+00. The following ModRedundant input section has been read: B 11 14 F B 11 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4172 estimate D2E/DX2 ! ! R2 R(1,6) 1.4125 estimate D2E/DX2 ! ! R3 R(1,14) 1.4579 estimate D2E/DX2 ! ! R4 R(2,3) 1.4125 estimate D2E/DX2 ! ! R5 R(2,17) 1.458 estimate D2E/DX2 ! ! R6 R(3,4) 1.3918 estimate D2E/DX2 ! ! R7 R(3,7) 1.0903 estimate D2E/DX2 ! ! R8 R(4,5) 1.3985 estimate D2E/DX2 ! ! R9 R(4,8) 1.0885 estimate D2E/DX2 ! ! R10 R(5,6) 1.3917 estimate D2E/DX2 ! ! R11 R(5,9) 1.0885 estimate D2E/DX2 ! ! R12 R(6,10) 1.0903 estimate D2E/DX2 ! ! R13 R(11,12) 1.422 estimate D2E/DX2 ! ! R14 R(11,13) 1.422 estimate D2E/DX2 ! ! R15 R(11,14) 2.4 Frozen ! ! R16 R(11,17) 2.4 Frozen ! ! R17 R(14,15) 1.0789 estimate D2E/DX2 ! ! R18 R(14,16) 1.0789 estimate D2E/DX2 ! ! R19 R(17,18) 1.0789 estimate D2E/DX2 ! ! R20 R(17,19) 1.0789 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.6622 estimate D2E/DX2 ! ! A2 A(2,1,14) 125.8761 estimate D2E/DX2 ! ! A3 A(6,1,14) 115.4617 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.6666 estimate D2E/DX2 ! ! A5 A(1,2,17) 125.8906 estimate D2E/DX2 ! ! A6 A(3,2,17) 115.4429 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.7593 estimate D2E/DX2 ! ! A8 A(2,3,7) 118.8853 estimate D2E/DX2 ! ! A9 A(4,3,7) 119.3553 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5735 estimate D2E/DX2 ! ! A11 A(3,4,8) 120.1773 estimate D2E/DX2 ! ! A12 A(5,4,8) 120.2492 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.5777 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.2463 estimate D2E/DX2 ! ! A15 A(6,5,9) 120.176 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.7607 estimate D2E/DX2 ! ! A17 A(1,6,10) 118.8852 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.3541 estimate D2E/DX2 ! ! A19 A(12,11,13) 126.0879 estimate D2E/DX2 ! ! A20 A(12,11,14) 119.0256 estimate D2E/DX2 ! ! A21 A(12,11,17) 119.2375 estimate D2E/DX2 ! ! A22 A(13,11,14) 100.6151 estimate D2E/DX2 ! ! A23 A(13,11,17) 100.5466 estimate D2E/DX2 ! ! A24 A(14,11,17) 81.2822 estimate D2E/DX2 ! ! A25 A(1,14,11) 103.4462 estimate D2E/DX2 ! ! A26 A(1,14,15) 117.6759 estimate D2E/DX2 ! ! A27 A(1,14,16) 117.675 estimate D2E/DX2 ! ! A28 A(11,14,15) 100.362 estimate D2E/DX2 ! ! A29 A(11,14,16) 97.1859 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.1463 estimate D2E/DX2 ! ! A31 A(2,17,11) 103.4377 estimate D2E/DX2 ! ! A32 A(2,17,18) 117.6811 estimate D2E/DX2 ! ! A33 A(2,17,19) 117.6821 estimate D2E/DX2 ! ! A34 A(11,17,18) 97.1928 estimate D2E/DX2 ! ! A35 A(11,17,19) 100.3692 estimate D2E/DX2 ! ! A36 A(18,17,19) 115.1304 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0003 estimate D2E/DX2 ! ! D2 D(6,1,2,17) -179.9985 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 179.9997 estimate D2E/DX2 ! ! D4 D(14,1,2,17) 0.0009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0009 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9998 estimate D2E/DX2 ! ! D7 D(14,1,6,5) 179.9996 estimate D2E/DX2 ! ! D8 D(14,1,6,10) 0.0003 estimate D2E/DX2 ! ! D9 D(2,1,14,11) -1.9256 estimate D2E/DX2 ! ! D10 D(2,1,14,15) 107.5997 estimate D2E/DX2 ! ! D11 D(2,1,14,16) -107.6267 estimate D2E/DX2 ! ! D12 D(6,1,14,11) 178.0739 estimate D2E/DX2 ! ! D13 D(6,1,14,15) -72.4008 estimate D2E/DX2 ! ! D14 D(6,1,14,16) 72.3728 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.0006 estimate D2E/DX2 ! ! D16 D(1,2,3,7) -179.9999 estimate D2E/DX2 ! ! D17 D(17,2,3,4) 179.9995 estimate D2E/DX2 ! ! D18 D(17,2,3,7) -0.001 estimate D2E/DX2 ! ! D19 D(1,2,17,11) 1.9243 estimate D2E/DX2 ! ! D20 D(1,2,17,18) 107.631 estimate D2E/DX2 ! ! D21 D(1,2,17,19) -107.607 estimate D2E/DX2 ! ! D22 D(3,2,17,11) -178.0745 estimate D2E/DX2 ! ! D23 D(3,2,17,18) -72.3679 estimate D2E/DX2 ! ! D24 D(3,2,17,19) 72.3942 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0008 estimate D2E/DX2 ! ! D26 D(2,3,4,8) 179.9991 estimate D2E/DX2 ! ! D27 D(7,3,4,5) 179.9997 estimate D2E/DX2 ! ! D28 D(7,3,4,8) -0.0004 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0002 estimate D2E/DX2 ! ! D30 D(3,4,5,9) 179.9999 estimate D2E/DX2 ! ! D31 D(8,4,5,6) -179.9998 estimate D2E/DX2 ! ! D32 D(8,4,5,9) 0.0 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0007 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -180.0 estimate D2E/DX2 ! ! D35 D(9,5,6,1) -179.9991 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.0002 estimate D2E/DX2 ! ! D37 D(12,11,14,1) -116.6316 estimate D2E/DX2 ! ! D38 D(12,11,14,15) 121.4173 estimate D2E/DX2 ! ! D39 D(12,11,14,16) 4.1302 estimate D2E/DX2 ! ! D40 D(13,11,14,1) 101.2429 estimate D2E/DX2 ! ! D41 D(13,11,14,15) -20.7081 estimate D2E/DX2 ! ! D42 D(13,11,14,16) -137.9952 estimate D2E/DX2 ! ! D43 D(17,11,14,1) 2.0558 estimate D2E/DX2 ! ! D44 D(17,11,14,15) -119.8953 estimate D2E/DX2 ! ! D45 D(17,11,14,16) 122.8176 estimate D2E/DX2 ! ! D46 D(12,11,17,2) 116.4155 estimate D2E/DX2 ! ! D47 D(12,11,17,18) -4.3528 estimate D2E/DX2 ! ! D48 D(12,11,17,19) -121.627 estimate D2E/DX2 ! ! D49 D(13,11,17,2) -101.321 estimate D2E/DX2 ! ! D50 D(13,11,17,18) 137.9106 estimate D2E/DX2 ! ! D51 D(13,11,17,19) 20.6365 estimate D2E/DX2 ! ! D52 D(14,11,17,2) -2.0551 estimate D2E/DX2 ! ! D53 D(14,11,17,18) -122.8235 estimate D2E/DX2 ! ! D54 D(14,11,17,19) 119.9024 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821687 0.708396 -0.000074 2 6 0 -0.821640 -0.708851 -0.000050 3 6 0 -2.061018 -1.386504 -0.000088 4 6 0 -3.271479 -0.699643 -0.000160 5 6 0 -3.271510 0.698870 -0.000179 6 6 0 -2.061147 1.385865 -0.000129 7 1 0 -2.065145 -2.476836 -0.000068 8 1 0 -4.211726 -1.247990 -0.000202 9 1 0 -4.211821 1.247133 -0.000236 10 1 0 -2.065427 2.476161 -0.000144 11 16 0 2.179002 -0.000387 0.078505 12 8 0 3.043410 0.003149 1.207572 13 8 0 2.582260 -0.001709 -1.285087 14 6 0 0.359594 1.562811 -0.000036 15 1 0 0.596356 2.090557 -0.910759 16 1 0 0.596011 2.090930 0.910563 17 6 0 0.359533 -1.563522 0.000036 18 1 0 0.595897 -2.091773 0.910615 19 1 0 0.596245 -2.091502 -0.910609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417247 0.000000 3 C 2.434039 1.412541 0.000000 4 C 2.825607 2.449856 1.391759 0.000000 5 C 2.449842 2.825516 2.411239 1.398513 0.000000 6 C 1.412524 2.433971 2.772369 2.411275 1.391740 7 H 3.419341 2.161498 1.090340 2.147942 3.397120 8 H 3.914053 3.432689 2.155164 1.088462 2.162006 9 H 3.432673 3.913975 3.400294 2.161985 1.088475 10 H 2.161454 3.419255 3.862668 3.397101 2.147883 11 S 3.084263 3.084143 4.461531 5.495715 5.495746 12 O 4.110322 4.111435 5.426302 6.467638 6.466908 13 O 3.707069 3.706468 5.012874 6.033607 6.033939 14 C 1.457892 2.560422 3.815471 4.278246 3.732467 15 H 2.179578 3.267536 4.470001 4.855363 4.210266 16 H 2.179571 3.267679 4.470082 4.855326 4.210107 17 C 2.560643 1.457955 2.427015 3.732363 4.278188 18 H 3.268003 2.179724 2.895856 4.210004 4.855314 19 H 3.267879 2.179734 2.896052 4.210164 4.855367 6 7 8 9 10 6 C 0.000000 7 H 3.862703 0.000000 8 H 3.400321 2.473433 0.000000 9 H 2.155144 4.298391 2.495123 0.000000 10 H 1.090304 4.952997 4.298360 2.473361 0.000000 11 S 4.461697 4.914443 6.511843 6.511921 4.914738 12 O 5.424660 5.805691 7.460634 7.459535 5.802980 13 O 5.013752 5.419954 7.025837 7.026378 5.421431 14 C 2.427199 4.711487 5.366337 4.582302 2.591319 15 H 2.896232 5.364142 5.923906 4.965781 2.839542 16 H 2.896026 5.364279 5.923868 4.965561 2.839197 17 C 3.815570 2.590986 4.582136 5.366289 4.711631 18 H 4.470269 2.838796 4.965360 5.923858 5.364527 19 H 4.470211 2.839113 4.965575 5.923914 5.364419 11 12 13 14 15 11 S 0.000000 12 O 1.421972 0.000000 13 O 1.421972 2.534962 0.000000 14 C 2.400000 3.330725 3.006547 0.000000 15 H 2.802759 3.851320 2.908868 1.078883 0.000000 16 H 2.751688 3.230604 3.625631 1.078885 1.821322 17 C 2.400003 3.334035 3.005215 3.126333 3.773318 18 H 2.751821 3.235305 3.624240 3.773739 4.561720 19 H 2.802896 3.855239 2.907185 3.773480 4.182059 16 17 18 19 16 H 0.000000 17 C 3.773593 0.000000 18 H 4.182703 1.078921 0.000000 19 H 4.561733 1.078921 1.821224 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 -0.823454 -0.708684 -0.003550 2 6 0 -0.823636 0.708562 -0.004500 3 6 0 -2.063008 1.386004 -0.021848 4 6 0 -3.273246 0.698937 -0.037873 5 6 0 -3.273051 -0.699576 -0.036940 6 6 0 -2.062690 -1.386365 -0.019995 7 1 0 -2.067310 2.476335 -0.022637 8 1 0 -4.213494 1.247123 -0.051043 9 1 0 -4.213187 -1.247999 -0.049378 10 1 0 -2.066793 -2.476661 -0.019325 11 16 0 2.177913 0.000559 -0.041567 12 8 0 3.057675 -0.003566 -1.158709 13 8 0 2.562494 0.002838 1.327410 14 6 0 0.357855 -1.562898 0.013119 15 1 0 0.582231 -2.090010 0.927338 16 1 0 0.606783 -2.091570 -0.893818 17 6 0 0.357290 1.563434 0.011001 18 1 0 0.605994 2.091132 -0.896607 19 1 0 0.581446 2.092048 0.924451 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3529462 0.5722429 0.5095988 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 329.6725771417 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) = 0.471975013278E-01 A.U. after 23 cycles NFock= 22 Conv=0.93D-08 -V/T= 1.0014 ********************************************************************** 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 -- -1.19501 -1.10766 -1.10242 -0.99698 -0.98893 Alpha occ. eigenvalues -- -0.88767 -0.85212 -0.77987 -0.74281 -0.73129 Alpha occ. eigenvalues -- -0.63006 -0.58315 -0.58192 -0.57777 -0.55708 Alpha occ. eigenvalues -- -0.55279 -0.54537 -0.53939 -0.52421 -0.52265 Alpha occ. eigenvalues -- -0.46978 -0.45957 -0.45664 -0.45249 -0.44953 Alpha occ. eigenvalues -- -0.38822 -0.35845 -0.34783 -0.31651 Alpha virt. eigenvalues -- -0.07791 0.00474 0.00509 0.00588 0.05247 Alpha virt. eigenvalues -- 0.08912 0.09827 0.13651 0.15036 0.16278 Alpha virt. eigenvalues -- 0.17587 0.17777 0.17814 0.18436 0.20217 Alpha virt. eigenvalues -- 0.20447 0.20627 0.21091 0.21867 0.21943 Alpha virt. eigenvalues -- 0.22106 0.22258 0.22831 0.26321 0.26714 Alpha virt. eigenvalues -- 0.27001 0.28583 0.31126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.972975 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.973687 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167029 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143449 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143230 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167273 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.848385 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852225 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852243 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848335 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.325711 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.704183 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.720710 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.474818 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826567 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839316 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.473847 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839448 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826570 Mulliken charges: 1 1 C 0.027025 2 C 0.026313 3 C -0.167029 4 C -0.143449 5 C -0.143230 6 C -0.167273 7 H 0.151615 8 H 0.147775 9 H 0.147757 10 H 0.151665 11 S 1.674289 12 O -0.704183 13 O -0.720710 14 C -0.474818 15 H 0.173433 16 H 0.160684 17 C -0.473847 18 H 0.160552 19 H 0.173430 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027025 2 C 0.026313 3 C -0.015414 4 C 0.004326 5 C 0.004527 6 C -0.015608 11 S 1.674289 12 O -0.704183 13 O -0.720710 14 C -0.140700 17 C -0.139865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0062 Y= 0.0106 Z= -0.8826 Tot= 3.1331 N-N= 3.296725771417D+02 E-N=-5.877224416522D+02 KE=-3.413199548821D+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 0.000437450 -0.000074426 -0.000221385 2 6 0.000439808 0.000019692 -0.000217324 3 6 -0.000208396 -0.000036225 0.000112337 4 6 0.000080677 -0.000181587 0.000030441 5 6 0.000049429 0.000173498 0.000030209 6 6 -0.000199657 0.000038293 0.000112017 7 1 0.000013133 0.000017997 -0.000087242 8 1 -0.000029363 0.000011929 -0.000036651 9 1 -0.000027689 -0.000012068 -0.000036532 10 1 0.000019693 0.000002648 -0.000086796 11 16 -0.103487524 0.000148800 -0.018515368 12 8 -0.004672413 -0.000084037 0.002476696 13 8 0.006992757 -0.000022073 -0.000327046 14 6 0.049954627 -0.043060046 0.009313169 15 1 0.001535686 -0.001525094 -0.000529327 16 1 -0.001176059 0.001307088 -0.000426621 17 6 0.049926958 0.043003827 0.009374588 18 1 -0.001190690 -0.001286211 -0.000427886 19 1 0.001541575 0.001557995 -0.000537281 ------------------------------------------------------------------- Cartesian Forces: Max 0.103487524 RMS 0.018737825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063643437 RMS 0.008933332 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 --- 0.00554 0.01339 0.01580 0.01733 0.02029 Eigenvalues --- 0.02047 0.02061 0.02143 0.02146 0.02169 Eigenvalues --- 0.03292 0.05594 0.05755 0.05996 0.06139 Eigenvalues --- 0.06591 0.06628 0.07989 0.07996 0.09881 Eigenvalues --- 0.10760 0.13310 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22512 0.23469 0.24292 Eigenvalues --- 0.24719 0.34773 0.34777 0.34990 0.34991 Eigenvalues --- 0.36011 0.36125 0.36125 0.36129 0.36130 Eigenvalues --- 0.36371 0.39362 0.40668 0.43198 0.44977 Eigenvalues --- 0.45836 0.46780 1.09627 1.096271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.28336119D-03 EMin= 5.53935454D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01501382 RMS(Int)= 0.00039472 Iteration 2 RMS(Cart)= 0.00035810 RMS(Int)= 0.00020321 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00020321 Iteration 1 RMS(Cart)= 0.00002162 RMS(Int)= 0.00000382 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67821 -0.00559 0.00000 -0.00053 -0.00074 2.67746 R2 2.66928 -0.00018 0.00000 0.00039 0.00039 2.66967 R3 2.75502 -0.00307 0.00000 -0.00097 -0.00109 2.75393 R4 2.66932 -0.00019 0.00000 0.00037 0.00037 2.66968 R5 2.75514 -0.00311 0.00000 -0.00107 -0.00119 2.75395 R6 2.63004 0.00030 0.00000 -0.00013 -0.00013 2.62992 R7 2.06044 -0.00002 0.00000 -0.00005 -0.00005 2.06039 R8 2.64281 0.00086 0.00000 0.00027 0.00028 2.64308 R9 2.05689 0.00002 0.00000 0.00005 0.00005 2.05695 R10 2.63001 0.00032 0.00000 -0.00009 -0.00009 2.62992 R11 2.05692 0.00002 0.00000 0.00005 0.00005 2.05697 R12 2.06038 0.00000 0.00000 0.00001 0.00001 2.06038 R13 2.68714 -0.00087 0.00000 -0.00080 -0.00080 2.68634 R14 2.68714 0.00230 0.00000 0.00209 0.00209 2.68923 R15 4.53534 -0.06364 0.00000 0.00000 0.00000 4.53534 R16 4.53535 -0.06360 0.00000 0.00000 0.00000 4.53535 R17 2.03879 0.00004 0.00000 0.00010 0.00010 2.03890 R18 2.03880 0.00002 0.00000 0.00006 0.00006 2.03886 R19 2.03887 0.00001 0.00000 0.00002 0.00002 2.03889 R20 2.03886 0.00003 0.00000 0.00008 0.00008 2.03895 A1 2.07105 0.00135 0.00000 0.00003 0.00006 2.07111 A2 2.19695 -0.00624 0.00000 0.00002 -0.00009 2.19686 A3 2.01519 0.00489 0.00000 -0.00005 0.00003 2.01521 A4 2.07112 0.00135 0.00000 0.00000 0.00003 2.07116 A5 2.19721 -0.00627 0.00000 -0.00006 -0.00017 2.19703 A6 2.01486 0.00492 0.00000 0.00006 0.00013 2.01499 A7 2.12510 -0.00122 0.00000 0.00005 0.00003 2.12513 A8 2.07494 0.00060 0.00000 -0.00011 -0.00010 2.07484 A9 2.08314 0.00062 0.00000 0.00006 0.00007 2.08321 A10 2.08695 -0.00013 0.00000 -0.00004 -0.00005 2.08690 A11 2.09749 0.00009 0.00000 0.00018 0.00018 2.09767 A12 2.09875 0.00004 0.00000 -0.00014 -0.00013 2.09861 A13 2.08702 -0.00014 0.00000 -0.00008 -0.00010 2.08693 A14 2.09869 0.00004 0.00000 -0.00011 -0.00011 2.09859 A15 2.09747 0.00009 0.00000 0.00020 0.00020 2.09767 A16 2.12513 -0.00122 0.00000 0.00004 0.00002 2.12515 A17 2.07494 0.00059 0.00000 -0.00015 -0.00014 2.07480 A18 2.08312 0.00063 0.00000 0.00010 0.00011 2.08324 A19 2.20065 0.00076 0.00000 -0.00076 0.00005 2.20070 A20 2.07739 -0.00797 0.00000 -0.03875 -0.03968 2.03771 A21 2.08109 -0.00802 0.00000 -0.03994 -0.04084 2.04024 A22 1.75606 0.00379 0.00000 0.04513 0.04488 1.80095 A23 1.75487 0.00377 0.00000 0.04482 0.04457 1.79944 A24 1.41864 0.01329 0.00000 -0.00052 -0.00077 1.41787 A25 1.80548 -0.00032 0.00000 0.00079 0.00090 1.80638 A26 2.05383 0.00106 0.00000 -0.00169 -0.00185 2.05198 A27 2.05382 -0.00080 0.00000 0.00289 0.00279 2.05660 A28 1.75165 -0.00274 0.00000 -0.02507 -0.02511 1.72653 A29 1.69621 0.00270 0.00000 0.02127 0.02115 1.71737 A30 2.00968 -0.00004 0.00000 0.00078 0.00096 2.01064 A31 1.80533 -0.00030 0.00000 0.00085 0.00096 1.80629 A32 2.05392 -0.00079 0.00000 0.00284 0.00274 2.05667 A33 2.05394 0.00103 0.00000 -0.00176 -0.00193 2.05201 A34 1.69634 0.00270 0.00000 0.02129 0.02118 1.71751 A35 1.75177 -0.00276 0.00000 -0.02531 -0.02535 1.72642 A36 2.00941 -0.00002 0.00000 0.00099 0.00117 2.01058 D1 0.00000 0.00000 0.00000 0.00003 0.00003 0.00004 D2 -3.14157 0.00039 0.00000 -0.00266 -0.00269 3.13893 D3 3.14159 -0.00039 0.00000 0.00269 0.00271 -3.13888 D4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 -0.00002 -0.00012 0.00000 0.00020 0.00021 0.00019 D6 3.14159 -0.00006 0.00000 0.00276 0.00276 -3.13883 D7 3.14158 0.00023 0.00000 -0.00218 -0.00220 3.13939 D8 0.00000 0.00029 0.00000 0.00038 0.00036 0.00036 D9 -0.03361 0.00262 0.00000 0.01548 0.01542 -0.01819 D10 1.87797 -0.00044 0.00000 -0.01514 -0.01513 1.86283 D11 -1.87844 -0.00010 0.00000 -0.01159 -0.01166 -1.89010 D12 3.10798 0.00224 0.00000 0.01806 0.01802 3.12600 D13 -1.26363 -0.00082 0.00000 -0.01256 -0.01253 -1.27616 D14 1.26314 -0.00048 0.00000 -0.00901 -0.00906 1.25408 D15 0.00001 0.00011 0.00000 -0.00025 -0.00025 -0.00024 D16 -3.14159 0.00005 0.00000 -0.00280 -0.00280 3.13879 D17 3.14158 -0.00023 0.00000 0.00217 0.00219 -3.13941 D18 -0.00002 -0.00029 0.00000 -0.00038 -0.00036 -0.00038 D19 0.03359 -0.00262 0.00000 -0.01547 -0.01541 0.01818 D20 1.87851 0.00011 0.00000 0.01165 0.01173 1.89024 D21 -1.87810 0.00047 0.00000 0.01542 0.01542 -1.86267 D22 -3.10799 -0.00224 0.00000 -0.01809 -0.01805 -3.12604 D23 -1.26306 0.00049 0.00000 0.00904 0.00908 -1.25397 D24 1.26352 0.00084 0.00000 0.01281 0.01278 1.27630 D25 -0.00001 -0.00012 0.00000 0.00023 0.00023 0.00022 D26 3.14158 -0.00008 0.00000 -0.00169 -0.00169 3.13989 D27 3.14159 -0.00006 0.00000 0.00279 0.00279 -3.13880 D28 -0.00001 -0.00002 0.00000 0.00087 0.00087 0.00086 D29 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D30 3.14159 0.00004 0.00000 -0.00192 -0.00192 3.13967 D31 -3.14159 -0.00004 0.00000 0.00193 0.00193 -3.13965 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00001 0.00012 0.00000 -0.00022 -0.00023 -0.00022 D34 -3.14159 0.00006 0.00000 -0.00279 -0.00280 3.13879 D35 -3.14158 0.00008 0.00000 0.00170 0.00170 -3.13988 D36 0.00000 0.00002 0.00000 -0.00087 -0.00087 -0.00087 D37 -2.03561 0.00053 0.00000 0.03471 0.03429 -2.00132 D38 2.11913 0.00058 0.00000 0.04619 0.04568 2.16481 D39 0.07209 0.00054 0.00000 0.04553 0.04521 0.11729 D40 1.76702 0.00316 0.00000 0.02368 0.02396 1.79099 D41 -0.36142 0.00320 0.00000 0.03516 0.03536 -0.32607 D42 -2.40847 0.00316 0.00000 0.03450 0.03489 -2.37359 D43 0.03588 -0.00243 0.00000 -0.01654 -0.01647 0.01941 D44 -2.09257 -0.00238 0.00000 -0.00506 -0.00507 -2.09764 D45 2.14357 -0.00242 0.00000 -0.00571 -0.00555 2.13803 D46 2.03183 -0.00044 0.00000 -0.03361 -0.03318 1.99866 D47 -0.07597 -0.00046 0.00000 -0.04441 -0.04408 -0.12005 D48 -2.12279 -0.00051 0.00000 -0.04524 -0.04472 -2.16751 D49 -1.76839 -0.00316 0.00000 -0.02404 -0.02432 -1.79270 D50 2.40699 -0.00318 0.00000 -0.03484 -0.03522 2.37177 D51 0.36017 -0.00323 0.00000 -0.03566 -0.03586 0.32431 D52 -0.03587 0.00243 0.00000 0.01653 0.01646 -0.01941 D53 -2.14367 0.00241 0.00000 0.00573 0.00555 -2.13812 D54 2.09269 0.00235 0.00000 0.00490 0.00491 2.09761 Item Value Threshold Converged? Maximum Force 0.005323 0.000450 NO RMS Force 0.001528 0.000300 NO Maximum Displacement 0.102629 0.001800 NO RMS Displacement 0.015061 0.001200 NO Predicted change in Energy=-1.178814D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822504 0.708211 0.006844 2 6 0 -0.822421 -0.708642 0.006918 3 6 0 -2.061926 -1.386461 0.004438 4 6 0 -3.272389 -0.699743 0.002233 5 6 0 -3.272477 0.698917 0.002191 6 6 0 -2.062117 1.385822 0.004339 7 1 0 -2.065876 -2.476763 0.001813 8 1 0 -4.212706 -1.248016 -0.001258 9 1 0 -4.212885 1.247054 -0.001329 10 1 0 -2.066207 2.476119 0.001639 11 16 0 2.179656 -0.000218 0.047290 12 8 0 2.998701 0.002332 1.209171 13 8 0 2.636569 -0.001890 -1.300441 14 6 0 0.358364 1.562213 0.005998 15 1 0 0.601014 2.077919 -0.910121 16 1 0 0.591675 2.100158 0.911671 17 6 0 0.358411 -1.562713 0.006173 18 1 0 0.591674 -2.100712 0.911845 19 1 0 0.601160 -2.078433 -0.909943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416853 0.000000 3 C 2.433891 1.412735 0.000000 4 C 2.825649 2.449989 1.391692 0.000000 5 C 2.449995 2.825600 2.411273 1.398660 0.000000 6 C 1.412729 2.433851 2.772283 2.411295 1.391695 7 H 3.419073 2.161587 1.090313 2.147900 3.397179 8 H 3.914124 3.432933 2.155239 1.088491 2.162080 9 H 3.432944 3.914085 3.400303 2.162074 1.088501 10 H 2.161555 3.419025 3.862584 3.397202 2.147915 11 S 3.084878 3.084795 4.462569 5.496923 5.496960 12 O 4.067612 4.068398 5.384243 6.424654 6.424150 13 O 3.765425 3.764744 5.069083 6.090956 6.091371 14 C 1.457315 2.559499 3.814772 4.277713 3.732063 15 H 2.177918 3.260683 4.464258 4.852942 4.211638 16 H 2.180855 3.272247 4.474504 4.857727 4.209786 17 C 2.559621 1.457328 2.426747 3.731949 4.277655 18 H 3.272458 2.180921 2.893983 4.209643 4.857680 19 H 3.260783 2.177968 2.899473 4.211559 4.852908 6 7 8 9 10 6 C 0.000000 7 H 3.862588 0.000000 8 H 3.400319 2.473603 0.000000 9 H 2.155248 4.298427 2.495070 0.000000 10 H 1.090308 4.952883 4.298448 2.473629 0.000000 11 S 4.462689 4.915271 6.513191 6.513266 4.915453 12 O 5.383079 5.766591 7.418416 7.417656 5.764637 13 O 5.070094 5.471184 7.081898 7.082554 5.472846 14 C 2.426900 4.710656 5.365829 4.582106 2.591097 15 H 2.899570 5.356217 5.921130 4.968890 2.846741 16 H 2.894156 5.370161 5.926702 4.964389 2.834403 17 C 3.814816 2.590883 4.581944 5.365781 4.710728 18 H 4.474606 2.834104 4.964163 5.926653 5.370306 19 H 4.464305 2.846585 4.968763 5.921104 5.356283 11 12 13 14 15 11 S 0.000000 12 O 1.421551 0.000000 13 O 1.423078 2.535608 0.000000 14 C 2.400000 3.294273 3.056701 0.000000 15 H 2.779820 3.814232 2.936229 1.078938 0.000000 16 H 2.771356 3.206735 3.673368 1.078917 1.821952 17 C 2.400003 3.296619 3.055063 3.124926 3.762002 18 H 2.771501 3.210136 3.671629 3.780477 4.558575 19 H 2.779735 3.816861 2.933839 3.761941 4.156352 16 17 18 19 16 H 0.000000 17 C 3.780339 0.000000 18 H 4.200870 1.078933 0.000000 19 H 4.558397 1.078963 1.821948 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 -0.824680 -0.708494 -0.009433 2 6 0 -0.824740 0.708359 -0.010284 3 6 0 -2.064299 1.386049 -0.017185 4 6 0 -3.274676 0.699205 -0.023404 5 6 0 -3.274622 -0.699455 -0.022596 6 6 0 -2.064210 -1.386233 -0.015569 7 1 0 -2.068379 2.476352 -0.015186 8 1 0 -4.215050 1.247381 -0.027049 9 1 0 -4.214976 -1.247689 -0.025611 10 1 0 -2.068208 -2.476530 -0.012301 11 16 0 2.177623 0.000230 -0.028443 12 8 0 3.005093 -0.002870 -1.184337 13 8 0 2.624727 0.002688 1.322573 14 6 0 0.356237 -1.562370 0.000465 15 1 0 0.592274 -2.077549 0.918607 16 1 0 0.596181 -2.100786 -0.903193 17 6 0 0.355969 1.562556 -0.001422 18 1 0 0.595755 2.100083 -0.905669 19 1 0 0.591999 2.078802 0.916151 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3463318 0.5714960 0.5094113 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 329.5558964715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_CHELE_MINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000068 -0.002554 0.000022 Ang= -0.29 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) = 0.452848299693E-01 A.U. after 17 cycles NFock= 16 Conv=0.86D-08 -V/T= 1.0013 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 -0.000060940 0.000032451 -0.000114587 2 6 -0.000069699 -0.000058880 -0.000114938 3 6 -0.000232720 0.000004037 0.000148271 4 6 0.000107398 -0.000153769 -0.000027033 5 6 0.000102385 0.000159301 -0.000027436 6 6 -0.000227568 -0.000001181 0.000146351 7 1 0.000022377 0.000005382 0.000027268 8 1 -0.000007955 0.000015045 0.000018930 9 1 -0.000003805 -0.000015814 0.000019155 10 1 0.000021299 -0.000002962 0.000027554 11 16 -0.104162533 0.000055875 -0.012934554 12 8 -0.003360044 -0.000046375 0.001827089 13 8 0.004572199 0.000009184 0.001015215 14 6 0.051603452 -0.043709312 0.005730345 15 1 0.000852126 -0.000603472 -0.000348419 16 1 -0.000801267 0.000657638 -0.000409012 17 6 0.051598326 0.043686731 0.005778693 18 1 -0.000809752 -0.000650332 -0.000413152 19 1 0.000856718 0.000616455 -0.000349738 ------------------------------------------------------------------- Cartesian Forces: Max 0.104162533 RMS 0.018857488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064427794 RMS 0.008971513 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= -1.91D-03 DEPred=-1.18D-03 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 5.0454D-01 5.1119D-01 Trust test= 1.62D+00 RLast= 1.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00521 0.01338 0.01586 0.01733 0.02030 Eigenvalues --- 0.02047 0.02063 0.02143 0.02146 0.02170 Eigenvalues --- 0.03291 0.03476 0.05562 0.05895 0.06125 Eigenvalues --- 0.06171 0.06516 0.07814 0.08004 0.08006 Eigenvalues --- 0.10682 0.11557 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22513 0.23471 0.24296 Eigenvalues --- 0.24721 0.34773 0.34777 0.34990 0.34991 Eigenvalues --- 0.36012 0.36125 0.36127 0.36129 0.36143 Eigenvalues --- 0.36440 0.39360 0.40668 0.43200 0.44976 Eigenvalues --- 0.45836 0.46780 1.09617 1.098081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.44056199D-04 EMin= 5.21326605D-03 Quartic linear search produced a step of 1.88098. Iteration 1 RMS(Cart)= 0.03720581 RMS(Int)= 0.00243600 Iteration 2 RMS(Cart)= 0.00200218 RMS(Int)= 0.00125254 Iteration 3 RMS(Cart)= 0.00000442 RMS(Int)= 0.00125253 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00125253 Iteration 1 RMS(Cart)= 0.00012968 RMS(Int)= 0.00002277 Iteration 2 RMS(Cart)= 0.00000646 RMS(Int)= 0.00002331 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00002336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67746 -0.00551 -0.00140 0.00186 -0.00078 2.67668 R2 2.66967 -0.00025 0.00073 0.00003 0.00075 2.67042 R3 2.75393 -0.00269 -0.00205 0.00310 0.00033 2.75426 R4 2.66968 -0.00025 0.00069 0.00008 0.00076 2.67044 R5 2.75395 -0.00270 -0.00223 0.00326 0.00032 2.75427 R6 2.62992 0.00027 -0.00024 -0.00039 -0.00062 2.62929 R7 2.06039 -0.00001 -0.00010 0.00005 -0.00005 2.06034 R8 2.64308 0.00085 0.00052 0.00016 0.00070 2.64378 R9 2.05695 0.00000 0.00010 -0.00010 0.00000 2.05695 R10 2.62992 0.00026 -0.00016 -0.00051 -0.00066 2.62926 R11 2.05697 0.00000 0.00010 -0.00013 -0.00003 2.05694 R12 2.06038 0.00000 0.00001 -0.00004 -0.00003 2.06036 R13 2.68634 -0.00044 -0.00150 0.00025 -0.00124 2.68510 R14 2.68923 0.00051 0.00393 -0.00239 0.00155 2.69077 R15 4.53534 -0.06443 0.00000 0.00000 0.00000 4.53534 R16 4.53535 -0.06440 0.00000 0.00000 0.00000 4.53535 R17 2.03890 0.00020 0.00020 0.00140 0.00160 2.04049 R18 2.03886 -0.00019 0.00011 -0.00161 -0.00150 2.03736 R19 2.03889 -0.00020 0.00004 -0.00161 -0.00157 2.03731 R20 2.03895 0.00020 0.00015 0.00141 0.00156 2.04051 A1 2.07111 0.00137 0.00011 -0.00014 0.00017 2.07128 A2 2.19686 -0.00641 -0.00017 -0.00023 -0.00104 2.19582 A3 2.01521 0.00505 0.00005 0.00040 0.00085 2.01606 A4 2.07116 0.00136 0.00006 -0.00018 0.00008 2.07123 A5 2.19703 -0.00643 -0.00032 -0.00028 -0.00125 2.19579 A6 2.01499 0.00507 0.00025 0.00049 0.00115 2.01614 A7 2.12513 -0.00127 0.00006 -0.00017 -0.00023 2.12491 A8 2.07484 0.00061 -0.00019 -0.00017 -0.00031 2.07453 A9 2.08321 0.00066 0.00012 0.00036 0.00054 2.08375 A10 2.08690 -0.00010 -0.00009 0.00030 0.00013 2.08703 A11 2.09767 0.00007 0.00034 -0.00012 0.00026 2.09793 A12 2.09861 0.00003 -0.00025 -0.00017 -0.00039 2.09822 A13 2.08693 -0.00010 -0.00018 0.00034 0.00007 2.08700 A14 2.09859 0.00004 -0.00020 -0.00017 -0.00033 2.09825 A15 2.09767 0.00007 0.00038 -0.00016 0.00026 2.09793 A16 2.12515 -0.00126 0.00004 -0.00015 -0.00023 2.12492 A17 2.07480 0.00061 -0.00026 -0.00009 -0.00029 2.07451 A18 2.08324 0.00065 0.00021 0.00026 0.00052 2.08376 A19 2.20070 0.00147 0.00010 0.00048 0.00571 2.20642 A20 2.03771 -0.00676 -0.07464 -0.00969 -0.08956 1.94815 A21 2.04024 -0.00679 -0.07683 -0.00941 -0.09135 1.94890 A22 1.80095 0.00173 0.08442 0.00911 0.09129 1.89224 A23 1.79944 0.00173 0.08384 0.01007 0.09166 1.89110 A24 1.41787 0.01351 -0.00145 0.00129 -0.00160 1.41627 A25 1.80638 -0.00031 0.00169 -0.00059 0.00207 1.80844 A26 2.05198 0.00080 -0.00349 0.00598 0.00179 2.05376 A27 2.05660 -0.00068 0.00524 -0.00728 -0.00250 2.05410 A28 1.72653 -0.00146 -0.04724 0.01239 -0.03504 1.69150 A29 1.71737 0.00166 0.03979 -0.00565 0.03350 1.75087 A30 2.01064 -0.00006 0.00181 -0.00234 0.00024 2.01089 A31 1.80629 -0.00030 0.00181 -0.00061 0.00217 1.80846 A32 2.05667 -0.00067 0.00516 -0.00724 -0.00253 2.05414 A33 2.05201 0.00078 -0.00364 0.00604 0.00167 2.05368 A34 1.71751 0.00166 0.03984 -0.00557 0.03362 1.75113 A35 1.72642 -0.00146 -0.04768 0.01250 -0.03537 1.69105 A36 2.01058 -0.00005 0.00221 -0.00253 0.00045 2.01103 D1 0.00004 0.00000 0.00006 -0.00008 -0.00001 0.00003 D2 3.13893 0.00040 -0.00505 0.01552 0.01031 -3.13395 D3 -3.13888 -0.00040 0.00510 -0.01559 -0.01033 3.13397 D4 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 D5 0.00019 -0.00010 0.00039 -0.00309 -0.00267 -0.00248 D6 -3.13883 -0.00012 0.00520 -0.01056 -0.00533 3.13903 D7 3.13939 0.00024 -0.00413 0.01082 0.00660 -3.13720 D8 0.00036 0.00023 0.00068 0.00336 0.00394 0.00431 D9 -0.01819 0.00158 0.02900 -0.01111 0.01751 -0.00068 D10 1.86283 -0.00003 -0.02847 0.00594 -0.02253 1.84030 D11 -1.89010 0.00006 -0.02194 -0.00092 -0.02323 -1.91334 D12 3.12600 0.00120 0.03390 -0.02618 0.00748 3.13348 D13 -1.27616 -0.00042 -0.02357 -0.00913 -0.03256 -1.30873 D14 1.25408 -0.00033 -0.01704 -0.01599 -0.03326 1.22082 D15 -0.00024 0.00010 -0.00048 0.00320 0.00268 0.00244 D16 3.13879 0.00012 -0.00527 0.01063 0.00531 -3.13908 D17 -3.13941 -0.00024 0.00411 -0.01079 -0.00659 3.13718 D18 -0.00038 -0.00022 -0.00068 -0.00337 -0.00396 -0.00433 D19 0.01818 -0.00158 -0.02898 0.01110 -0.01750 0.00068 D20 1.89024 -0.00005 0.02206 0.00100 0.02344 1.91368 D21 -1.86267 0.00004 0.02901 -0.00609 0.02293 -1.83974 D22 -3.12604 -0.00120 -0.03396 0.02625 -0.00747 -3.13350 D23 -1.25397 0.00034 0.01709 0.01615 0.03347 -1.22050 D24 1.27630 0.00043 0.02404 0.00906 0.03296 1.30926 D25 0.00022 -0.00010 0.00044 -0.00318 -0.00270 -0.00248 D26 3.13989 -0.00002 -0.00318 0.00483 0.00167 3.14156 D27 -3.13880 -0.00012 0.00526 -0.01064 -0.00534 3.13904 D28 0.00086 -0.00003 0.00164 -0.00263 -0.00098 -0.00011 D29 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 D30 3.13967 0.00009 -0.00361 0.00802 0.00438 -3.13913 D31 -3.13965 -0.00009 0.00364 -0.00804 -0.00437 3.13916 D32 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 D33 -0.00022 0.00010 -0.00043 0.00317 0.00270 0.00248 D34 3.13879 0.00012 -0.00527 0.01067 0.00537 -3.13902 D35 -3.13988 0.00002 0.00319 -0.00487 -0.00169 -3.14156 D36 -0.00087 0.00003 -0.00164 0.00263 0.00099 0.00012 D37 -2.00132 0.00006 0.06449 0.02251 0.08418 -1.91714 D38 2.16481 -0.00016 0.08593 0.01158 0.09441 2.25923 D39 0.11729 -0.00016 0.08504 0.01238 0.09508 0.21238 D40 1.79099 0.00292 0.04508 0.02154 0.06848 1.85947 D41 -0.32607 0.00270 0.06651 0.01061 0.07872 -0.24735 D42 -2.37359 0.00270 0.06562 0.01142 0.07939 -2.29420 D43 0.01941 -0.00149 -0.03097 0.01187 -0.01869 0.00073 D44 -2.09764 -0.00170 -0.00954 0.00095 -0.00845 -2.10609 D45 2.13803 -0.00170 -0.01043 0.00175 -0.00778 2.13024 D46 1.99866 0.00000 -0.06240 -0.02281 -0.08234 1.91632 D47 -0.12005 0.00020 -0.08292 -0.01275 -0.09330 -0.21335 D48 -2.16751 0.00020 -0.08412 -0.01179 -0.09278 -2.26030 D49 -1.79270 -0.00290 -0.04574 -0.02044 -0.06804 -1.86074 D50 2.37177 -0.00270 -0.06626 -0.01038 -0.07900 2.29278 D51 0.32431 -0.00270 -0.06746 -0.00942 -0.07848 0.24583 D52 -0.01941 0.00149 0.03096 -0.01187 0.01868 -0.00073 D53 -2.13812 0.00168 0.01045 -0.00181 0.00773 -2.13039 D54 2.09761 0.00168 0.00924 -0.00085 0.00824 2.10585 Item Value Threshold Converged? Maximum Force 0.003626 0.000450 NO RMS Force 0.001035 0.000300 NO Maximum Displacement 0.257706 0.001800 NO RMS Displacement 0.037414 0.001200 NO Predicted change in Energy=-1.724082D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823648 0.707934 -0.001514 2 6 0 -0.823547 -0.708506 -0.001337 3 6 0 -2.063305 -1.386631 0.008939 4 6 0 -3.273371 -0.699915 0.015911 5 6 0 -3.273452 0.699114 0.015757 6 6 0 -2.063461 1.385931 0.008623 7 1 0 -2.066803 -2.476908 0.011505 8 1 0 -4.213878 -1.247817 0.023746 9 1 0 -4.213999 1.246933 0.023488 10 1 0 -2.067046 2.476217 0.010965 11 16 0 2.181352 -0.000027 -0.001638 12 8 0 2.870919 0.000947 1.240711 13 8 0 2.772941 -0.001321 -1.296822 14 6 0 0.358239 1.560825 -0.002328 15 1 0 0.615331 2.060619 -0.924303 16 1 0 0.577415 2.114135 0.896651 17 6 0 0.358497 -1.561185 -0.001937 18 1 0 0.577622 -2.114483 0.897032 19 1 0 0.615909 -2.060711 -0.923978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416440 0.000000 3 C 2.433939 1.413138 0.000000 4 C 2.825506 2.449900 1.391362 0.000000 5 C 2.449880 2.825548 2.411397 1.399029 0.000000 6 C 1.413124 2.433958 2.772562 2.411366 1.391346 7 H 3.418892 2.161734 1.090286 2.147914 3.397519 8 H 3.913982 3.433050 2.155099 1.088490 2.162176 9 H 3.433020 3.914017 3.400200 2.162188 1.088483 10 H 2.161717 3.418904 3.862851 3.397508 2.147914 11 S 3.087270 3.087290 4.465410 5.499468 5.499453 12 O 3.961411 3.961702 5.271546 6.304256 6.304065 13 O 3.887971 3.887560 5.197439 6.226491 6.226744 14 C 1.457491 2.558610 3.814643 4.277835 3.732566 15 H 2.179898 3.254273 4.464254 4.860715 4.226114 16 H 2.178780 3.276641 4.474013 4.850065 4.196121 17 C 2.558588 1.457494 2.428109 3.732636 4.277887 18 H 3.276734 2.178787 2.879752 4.196133 4.850128 19 H 3.254022 2.179853 2.915974 4.226306 4.860747 6 7 8 9 10 6 C 0.000000 7 H 3.862841 0.000000 8 H 3.400169 2.474014 0.000000 9 H 2.155077 4.298557 2.494750 0.000000 10 H 1.090295 4.953126 4.298544 2.474006 0.000000 11 S 4.465358 4.917512 6.515872 6.515831 4.917401 12 O 5.271084 5.659665 7.296215 7.295902 5.658863 13 O 5.198023 5.591366 7.218954 7.219328 5.592314 14 C 2.428032 4.710022 5.365948 4.583073 2.592321 15 H 2.915730 5.353385 5.930076 4.988269 2.870992 16 H 2.879775 5.371503 5.917869 4.946929 2.812245 17 C 3.814641 2.592452 4.583173 5.365995 4.709995 18 H 4.474091 2.812204 4.946939 5.917925 5.371584 19 H 4.464091 2.871461 4.988569 5.930111 5.353138 11 12 13 14 15 11 S 0.000000 12 O 1.420892 0.000000 13 O 1.423897 2.539425 0.000000 14 C 2.400000 3.208103 3.153855 0.000000 15 H 2.747725 3.743957 3.007598 1.079782 0.000000 16 H 2.801645 3.137530 3.755904 1.078125 1.822135 17 C 2.400003 3.208847 3.152688 3.122010 3.746223 18 H 2.801871 3.138849 3.754714 3.790102 4.555235 19 H 2.747315 3.744514 3.005477 3.745845 4.121330 16 17 18 19 16 H 0.000000 17 C 3.789903 0.000000 18 H 4.228618 1.078101 0.000000 19 H 4.554724 1.079789 1.822206 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 -0.826485 -0.708200 0.002333 2 6 0 -0.826450 0.708240 0.001906 3 6 0 -2.066270 1.386306 -0.003913 4 6 0 -3.276322 0.699532 -0.006298 5 6 0 -3.276336 -0.699496 -0.005898 6 6 0 -2.066295 -1.386256 -0.003109 7 1 0 -2.069828 2.476582 -0.006658 8 1 0 -4.216876 1.247390 -0.010759 9 1 0 -4.216880 -1.247360 -0.010061 10 1 0 -2.069838 -2.476543 -0.005246 11 16 0 2.178462 -0.000100 -0.008758 12 8 0 2.863439 -0.001261 -1.253643 13 8 0 2.774827 0.001449 1.284234 14 6 0 0.355437 -1.561036 -0.001065 15 1 0 0.615953 -2.060656 0.920043 16 1 0 0.571320 -2.114494 -0.900750 17 6 0 0.355548 1.560974 -0.002005 18 1 0 0.571327 2.114124 -0.901875 19 1 0 0.616337 2.060674 0.918991 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3362791 0.5705877 0.5092967 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 329.4118674216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_CHELE_MINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000238 -0.006501 0.000024 Ang= -0.75 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) = 0.435365479434E-01 A.U. after 18 cycles NFock= 17 Conv=0.96D-08 -V/T= 1.0013 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 -0.000038586 0.000221532 0.000252549 2 6 -0.000051048 -0.000225741 0.000255735 3 6 0.000043786 0.000023387 0.000331671 4 6 0.000042195 -0.000051277 0.000096689 5 6 0.000036205 0.000041542 0.000097903 6 6 0.000044152 -0.000006714 0.000332361 7 1 0.000020217 0.000005550 -0.000077592 8 1 -0.000007567 0.000009772 -0.000116328 9 1 -0.000011698 -0.000010460 -0.000116910 10 1 0.000017487 -0.000008323 -0.000078246 11 16 -0.104933408 -0.000032820 -0.002304665 12 8 -0.000042861 -0.000001709 0.000415799 13 8 0.000463968 0.000025544 0.002086955 14 6 0.052353991 -0.044346057 -0.000949484 15 1 -0.000419814 0.000282257 0.000257254 16 1 0.000286236 -0.000030422 0.000104138 17 6 0.052331785 0.044374397 -0.000954847 18 1 0.000288474 0.000026323 0.000104713 19 1 -0.000423514 -0.000296780 0.000262305 ------------------------------------------------------------------- Cartesian Forces: Max 0.104933408 RMS 0.018936403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065131491 RMS 0.009013927 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.75D-03 DEPred=-1.72D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 8.4853D-01 1.0815D+00 Trust test= 1.01D+00 RLast= 3.61D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00490 0.01337 0.01582 0.01733 0.02031 Eigenvalues --- 0.02047 0.02063 0.02143 0.02146 0.02170 Eigenvalues --- 0.03276 0.03646 0.05510 0.05814 0.06120 Eigenvalues --- 0.06362 0.06428 0.07918 0.08021 0.08134 Eigenvalues --- 0.10609 0.11649 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22513 0.23482 0.24296 Eigenvalues --- 0.24720 0.34773 0.34777 0.34990 0.34991 Eigenvalues --- 0.36009 0.36125 0.36127 0.36130 0.36148 Eigenvalues --- 0.36439 0.39363 0.40668 0.43201 0.44977 Eigenvalues --- 0.45836 0.46780 1.09621 1.100671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.29178016D-04 EMin= 4.90285113D-03 Quartic linear search produced a step of 0.08509. Iteration 1 RMS(Cart)= 0.01689839 RMS(Int)= 0.00021091 Iteration 2 RMS(Cart)= 0.00021073 RMS(Int)= 0.00008628 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008628 Iteration 1 RMS(Cart)= 0.00000939 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67668 -0.00554 -0.00007 0.00132 0.00116 2.67784 R2 2.67042 -0.00044 0.00006 -0.00018 -0.00012 2.67030 R3 2.75426 -0.00296 0.00003 0.00037 0.00035 2.75461 R4 2.67044 -0.00046 0.00006 -0.00022 -0.00016 2.67028 R5 2.75427 -0.00296 0.00003 0.00034 0.00031 2.75458 R6 2.62929 0.00034 -0.00005 -0.00009 -0.00013 2.62916 R7 2.06034 -0.00001 0.00000 -0.00002 -0.00002 2.06032 R8 2.64378 0.00079 0.00006 0.00005 0.00013 2.64391 R9 2.05695 0.00000 0.00000 0.00001 0.00001 2.05695 R10 2.62926 0.00036 -0.00006 -0.00004 -0.00009 2.62917 R11 2.05694 0.00000 0.00000 0.00002 0.00001 2.05695 R12 2.06036 -0.00001 0.00000 -0.00003 -0.00003 2.06033 R13 2.68510 0.00034 -0.00011 0.00031 0.00021 2.68531 R14 2.69077 -0.00171 0.00013 -0.00157 -0.00144 2.68934 R15 4.53534 -0.06513 0.00000 0.00000 0.00000 4.53534 R16 4.53535 -0.06513 0.00000 0.00000 0.00000 4.53535 R17 2.04049 -0.00019 0.00014 -0.00060 -0.00047 2.04003 R18 2.03736 0.00013 -0.00013 0.00043 0.00031 2.03767 R19 2.03731 0.00013 -0.00013 0.00044 0.00031 2.03762 R20 2.04051 -0.00019 0.00013 -0.00060 -0.00047 2.04004 A1 2.07128 0.00140 0.00001 -0.00019 -0.00015 2.07113 A2 2.19582 -0.00643 -0.00009 0.00099 0.00080 2.19662 A3 2.01606 0.00503 0.00007 -0.00078 -0.00063 2.01543 A4 2.07123 0.00141 0.00001 -0.00015 -0.00012 2.07112 A5 2.19579 -0.00642 -0.00011 0.00101 0.00079 2.19658 A6 2.01614 0.00501 0.00010 -0.00084 -0.00066 2.01548 A7 2.12491 -0.00129 -0.00002 0.00010 0.00005 2.12496 A8 2.07453 0.00062 -0.00003 -0.00018 -0.00020 2.07433 A9 2.08375 0.00066 0.00005 0.00009 0.00014 2.08389 A10 2.08703 -0.00012 0.00001 0.00007 0.00008 2.08711 A11 2.09793 0.00007 0.00002 0.00005 0.00007 2.09800 A12 2.09822 0.00005 -0.00003 -0.00011 -0.00015 2.09807 A13 2.08700 -0.00012 0.00001 0.00008 0.00009 2.08709 A14 2.09825 0.00004 -0.00003 -0.00014 -0.00017 2.09808 A15 2.09793 0.00007 0.00002 0.00007 0.00008 2.09801 A16 2.12492 -0.00129 -0.00002 0.00008 0.00004 2.12495 A17 2.07451 0.00063 -0.00002 -0.00016 -0.00018 2.07433 A18 2.08376 0.00066 0.00004 0.00008 0.00013 2.08389 A19 2.20642 0.00187 0.00049 -0.00407 -0.00322 2.20320 A20 1.94815 -0.00341 -0.00762 -0.00376 -0.01168 1.93647 A21 1.94890 -0.00341 -0.00777 -0.00379 -0.01186 1.93703 A22 1.89224 -0.00220 0.00777 0.00607 0.01363 1.90586 A23 1.89110 -0.00219 0.00780 0.00642 0.01401 1.90511 A24 1.41627 0.01365 -0.00014 0.00180 0.00148 1.41775 A25 1.80844 -0.00040 0.00018 -0.00192 -0.00175 1.80669 A26 2.05376 0.00022 0.00015 0.00245 0.00258 2.05634 A27 2.05410 -0.00011 -0.00021 -0.00205 -0.00229 2.05182 A28 1.69150 0.00059 -0.00298 0.00895 0.00597 1.69747 A29 1.75087 -0.00016 0.00285 -0.00615 -0.00332 1.74756 A30 2.01089 -0.00011 0.00002 -0.00078 -0.00072 2.01017 A31 1.80846 -0.00040 0.00018 -0.00192 -0.00174 1.80671 A32 2.05414 -0.00010 -0.00022 -0.00207 -0.00231 2.05183 A33 2.05368 0.00021 0.00014 0.00248 0.00260 2.05627 A34 1.75113 -0.00017 0.00286 -0.00617 -0.00333 1.74780 A35 1.69105 0.00060 -0.00301 0.00908 0.00607 1.69712 A36 2.01103 -0.00012 0.00004 -0.00085 -0.00078 2.01026 D1 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D2 -3.13395 0.00011 0.00088 -0.00417 -0.00330 -3.13725 D3 3.13397 -0.00012 -0.00088 0.00413 0.00326 3.13723 D4 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D5 -0.00248 -0.00009 -0.00023 -0.00116 -0.00139 -0.00387 D6 3.13903 0.00001 -0.00045 0.00413 0.00368 -3.14048 D7 -3.13720 0.00006 0.00056 -0.00489 -0.00433 -3.14153 D8 0.00431 0.00016 0.00034 0.00040 0.00074 0.00504 D9 -0.00068 -0.00023 0.00149 -0.02106 -0.01958 -0.02026 D10 1.84030 0.00031 -0.00192 -0.01055 -0.01247 1.82783 D11 -1.91334 0.00027 -0.00198 -0.01145 -0.01343 -1.92677 D12 3.13348 -0.00036 0.00064 -0.01703 -0.01640 3.11708 D13 -1.30873 0.00019 -0.00277 -0.00652 -0.00929 -1.31802 D14 1.22082 0.00015 -0.00283 -0.00742 -0.01026 1.21056 D15 0.00244 0.00009 0.00023 0.00118 0.00141 0.00385 D16 -3.13908 -0.00001 0.00045 -0.00411 -0.00366 3.14045 D17 3.13718 -0.00006 -0.00056 0.00493 0.00437 3.14155 D18 -0.00433 -0.00016 -0.00034 -0.00036 -0.00069 -0.00503 D19 0.00068 0.00024 -0.00149 0.02111 0.01963 0.02031 D20 1.91368 -0.00027 0.00199 0.01146 0.01346 1.92715 D21 -1.83974 -0.00032 0.00195 0.01043 0.01239 -1.82735 D22 -3.13350 0.00036 -0.00064 0.01705 0.01642 -3.11708 D23 -1.22050 -0.00015 0.00285 0.00741 0.01026 -1.21024 D24 1.30926 -0.00020 0.00280 0.00638 0.00918 1.31844 D25 -0.00248 -0.00009 -0.00023 -0.00118 -0.00141 -0.00389 D26 3.14156 -0.00013 0.00014 -0.00574 -0.00560 3.13596 D27 3.13904 0.00001 -0.00045 0.00413 0.00368 -3.14047 D28 -0.00011 -0.00003 -0.00008 -0.00043 -0.00051 -0.00062 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -3.13913 -0.00004 0.00037 -0.00457 -0.00420 3.13985 D31 3.13916 0.00004 -0.00037 0.00456 0.00419 -3.13984 D32 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D33 0.00248 0.00009 0.00023 0.00118 0.00141 0.00389 D34 -3.13902 -0.00001 0.00046 -0.00414 -0.00368 3.14048 D35 -3.14156 0.00013 -0.00014 0.00575 0.00561 -3.13596 D36 0.00012 0.00003 0.00008 0.00043 0.00051 0.00063 D37 -1.91714 -0.00113 0.00716 0.02584 0.03282 -1.88432 D38 2.25923 -0.00146 0.00803 0.02061 0.02845 2.28768 D39 0.21238 -0.00146 0.00809 0.02045 0.02838 0.24076 D40 1.85947 0.00220 0.00583 0.02943 0.03540 1.89487 D41 -0.24735 0.00187 0.00670 0.02420 0.03103 -0.21631 D42 -2.29420 0.00187 0.00676 0.02404 0.03096 -2.26324 D43 0.00073 0.00026 -0.00159 0.02250 0.02092 0.02165 D44 -2.10609 -0.00007 -0.00072 0.01727 0.01655 -2.08954 D45 2.13024 -0.00007 -0.00066 0.01711 0.01648 2.14672 D46 1.91632 0.00114 -0.00701 -0.02581 -0.03264 1.88368 D47 -0.21335 0.00146 -0.00794 -0.02039 -0.02817 -0.24152 D48 -2.26030 0.00146 -0.00789 -0.02051 -0.02821 -2.28851 D49 -1.86074 -0.00217 -0.00579 -0.02905 -0.03499 -1.89573 D50 2.29278 -0.00185 -0.00672 -0.02362 -0.03052 2.26226 D51 0.24583 -0.00185 -0.00668 -0.02374 -0.03056 0.21527 D52 -0.00073 -0.00026 0.00159 -0.02252 -0.02094 -0.02166 D53 -2.13039 0.00006 0.00066 -0.01709 -0.01647 -2.14686 D54 2.10585 0.00007 0.00070 -0.01721 -0.01651 2.08934 Item Value Threshold Converged? Maximum Force 0.001706 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.077814 0.001800 NO RMS Displacement 0.016905 0.001200 NO Predicted change in Energy=-9.891860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823316 0.708249 -0.006069 2 6 0 -0.823235 -0.708804 -0.005868 3 6 0 -2.062892 -1.386723 0.013806 4 6 0 -3.272780 -0.699953 0.028265 5 6 0 -3.272869 0.699142 0.028080 6 6 0 -2.063052 1.386048 0.013433 7 1 0 -2.066345 -2.476990 0.012924 8 1 0 -4.213351 -1.247721 0.038006 9 1 0 -4.213503 1.246798 0.037681 10 1 0 -2.066625 2.476322 0.012274 11 16 0 2.179714 -0.000060 0.006989 12 8 0 2.831295 0.000722 1.269799 13 8 0 2.814119 -0.000961 -1.266921 14 6 0 0.357976 1.562169 -0.019689 15 1 0 0.613534 2.053878 -0.946138 16 1 0 0.577376 2.124558 0.873779 17 6 0 0.358178 -1.562535 -0.019291 18 1 0 0.577512 -2.124903 0.874179 19 1 0 0.613978 -2.054086 -0.945766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417053 0.000000 3 C 2.434308 1.413051 0.000000 4 C 2.825613 2.449799 1.391291 0.000000 5 C 2.449808 2.825628 2.411448 1.399095 0.000000 6 C 1.413060 2.434322 2.772771 2.411444 1.391299 7 H 3.419244 2.161518 1.090273 2.147926 3.397609 8 H 3.914090 3.432964 2.155082 1.088493 2.162147 9 H 3.432976 3.914102 3.400167 2.162149 1.088491 10 H 2.161535 3.419265 3.863047 3.397615 2.147940 11 S 3.085460 3.085480 4.463473 5.497272 5.497272 12 O 3.935050 3.935269 5.239809 6.268340 6.268212 13 O 3.914544 3.914286 5.229324 6.262302 6.262475 14 C 1.457675 2.559837 3.815454 4.278070 3.732310 15 H 2.181510 3.252818 4.463461 4.861737 4.229485 16 H 2.177614 3.280767 4.476569 4.849377 4.191827 17 C 2.559797 1.457660 2.427671 3.732314 4.278076 18 H 3.280839 2.177593 2.873480 4.191754 4.849387 19 H 3.252589 2.181461 2.920922 4.229575 4.861710 6 7 8 9 10 6 C 0.000000 7 H 3.863040 0.000000 8 H 3.400166 2.474140 0.000000 9 H 2.155091 4.298547 2.494519 0.000000 10 H 1.090281 4.953312 4.298557 2.474159 0.000000 11 S 4.463452 4.915713 6.513747 6.513742 4.915678 12 O 5.239487 5.630779 7.259680 7.259477 5.630239 13 O 5.229713 5.620289 7.255520 7.255781 5.620936 14 C 2.427652 4.710966 5.366175 4.582704 2.591406 15 H 2.920768 5.350731 5.930254 4.991950 2.877544 16 H 2.873579 5.376298 5.917926 4.941867 2.802975 17 C 3.815438 2.591443 4.582714 5.366178 4.710948 18 H 4.476633 2.802803 4.941761 5.917933 5.376394 19 H 4.463303 2.877858 4.992107 5.930226 5.350520 11 12 13 14 15 11 S 0.000000 12 O 1.421003 0.000000 13 O 1.423136 2.536779 0.000000 14 C 2.400000 3.196592 3.167270 0.000000 15 H 2.753186 3.747572 3.027844 1.079535 0.000000 16 H 2.798717 3.122125 3.755455 1.078287 1.821647 17 C 2.400003 3.197160 3.166503 3.124704 3.742018 18 H 2.798933 3.123193 3.754710 3.800223 4.558187 19 H 2.752870 3.747994 3.026397 3.741718 4.107964 16 17 18 19 16 H 0.000000 17 C 3.800037 0.000000 18 H 4.249461 1.078264 0.000000 19 H 4.557757 1.079543 1.821687 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 -0.826073 -0.708512 0.012436 2 6 0 -0.826066 0.708540 0.012134 3 6 0 -2.065823 1.386394 -0.003016 4 6 0 -3.275720 0.699560 -0.012964 5 6 0 -3.275736 -0.699535 -0.012680 6 6 0 -2.065837 -1.386377 -0.002446 7 1 0 -2.069329 2.476661 -0.002198 8 1 0 -4.216349 1.247278 -0.019276 9 1 0 -4.216370 -1.247241 -0.018774 10 1 0 -2.069348 -2.476651 -0.001196 11 16 0 2.176852 -0.000048 -0.011746 12 8 0 2.823772 -0.000886 -1.276951 13 8 0 2.815950 0.000976 1.259815 14 6 0 0.355306 -1.562370 0.021760 15 1 0 0.614304 -2.054000 0.947295 16 1 0 0.571439 -2.124811 -0.872471 17 6 0 0.355343 1.562334 0.021140 18 1 0 0.571352 2.124650 -0.873172 19 1 0 0.614533 2.053964 0.946631 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3349381 0.5708194 0.5093875 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 329.4064990030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_CHELE_MINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000070 -0.001748 -0.000001 Ang= -0.20 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) = 0.433904926962E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 1.0013 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 0.000079241 -0.000135641 -0.000135011 2 6 0.000080947 0.000152197 -0.000135975 3 6 0.000044637 0.000032525 0.000269084 4 6 -0.000031197 0.000040970 -0.000028104 5 6 -0.000021508 -0.000038083 -0.000028254 6 6 0.000043702 -0.000037182 0.000269586 7 1 -0.000006137 -0.000014266 0.000070476 8 1 -0.000006588 0.000003762 0.000028265 9 1 -0.000006707 -0.000003334 0.000028051 10 1 -0.000006349 0.000009280 0.000070129 11 16 -0.104702935 -0.000018097 -0.002332479 12 8 0.000162488 -0.000003308 0.000445038 13 8 0.000077391 0.000014677 0.001147222 14 6 0.052216971 -0.044731672 -0.000107670 15 1 -0.000330448 0.000020132 0.000191644 16 1 0.000260989 0.000140586 0.000084022 17 6 0.052211561 0.044742271 -0.000118872 18 1 0.000266843 -0.000143914 0.000087855 19 1 -0.000332901 -0.000030902 0.000194992 ------------------------------------------------------------------- Cartesian Forces: Max 0.104702935 RMS 0.018930122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065278701 RMS 0.009032692 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.46D-04 DEPred=-9.89D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 1.4270D+00 3.9070D-01 Trust test= 1.48D+00 RLast= 1.30D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00143 0.01338 0.01578 0.01733 0.02031 Eigenvalues --- 0.02047 0.02109 0.02143 0.02146 0.02228 Eigenvalues --- 0.03280 0.05046 0.05525 0.05707 0.05940 Eigenvalues --- 0.06129 0.06429 0.07978 0.08006 0.08250 Eigenvalues --- 0.10609 0.11873 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.22000 0.22497 0.23461 0.24294 Eigenvalues --- 0.24720 0.34774 0.34778 0.34990 0.34991 Eigenvalues --- 0.36010 0.36075 0.36126 0.36127 0.36131 Eigenvalues --- 0.36651 0.39522 0.40670 0.43377 0.45029 Eigenvalues --- 0.45836 0.46789 1.08780 1.098541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.13544721D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.21943 -2.21943 Iteration 1 RMS(Cart)= 0.08860036 RMS(Int)= 0.00419683 Iteration 2 RMS(Cart)= 0.00497963 RMS(Int)= 0.00060992 Iteration 3 RMS(Cart)= 0.00000410 RMS(Int)= 0.00060991 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060991 Iteration 1 RMS(Cart)= 0.00002172 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67784 -0.00609 0.00257 -0.00095 0.00108 2.67892 R2 2.67030 -0.00036 -0.00027 0.00011 -0.00032 2.66998 R3 2.75461 -0.00312 0.00077 -0.00047 0.00018 2.75478 R4 2.67028 -0.00036 -0.00036 0.00018 -0.00034 2.66993 R5 2.75458 -0.00311 0.00070 -0.00039 0.00019 2.75476 R6 2.62916 0.00039 -0.00030 0.00014 0.00000 2.62916 R7 2.06032 0.00001 -0.00005 0.00012 0.00007 2.06038 R8 2.64391 0.00068 0.00028 -0.00038 0.00022 2.64413 R9 2.05695 0.00000 0.00001 0.00004 0.00006 2.05701 R10 2.62917 0.00038 -0.00020 0.00008 0.00004 2.62921 R11 2.05695 0.00000 0.00003 0.00004 0.00007 2.05702 R12 2.06033 0.00001 -0.00006 0.00009 0.00003 2.06036 R13 2.68531 0.00047 0.00046 0.00105 0.00152 2.68682 R14 2.68934 -0.00099 -0.00319 -0.00190 -0.00509 2.68425 R15 4.53534 -0.06528 0.00000 0.00000 0.00000 4.53534 R16 4.53535 -0.06528 0.00000 0.00000 0.00000 4.53535 R17 2.04003 -0.00023 -0.00104 -0.00177 -0.00280 2.03723 R18 2.03767 0.00020 0.00068 0.00153 0.00221 2.03987 R19 2.03762 0.00020 0.00068 0.00157 0.00225 2.03988 R20 2.04004 -0.00023 -0.00104 -0.00176 -0.00279 2.03725 A1 2.07113 0.00143 -0.00033 -0.00017 -0.00018 2.07095 A2 2.19662 -0.00652 0.00177 0.00070 0.00040 2.19702 A3 2.01543 0.00509 -0.00140 -0.00055 -0.00023 2.01521 A4 2.07112 0.00143 -0.00026 -0.00018 -0.00011 2.07101 A5 2.19658 -0.00652 0.00176 0.00072 0.00042 2.19699 A6 2.01548 0.00508 -0.00147 -0.00056 -0.00031 2.01517 A7 2.12496 -0.00126 0.00012 0.00046 0.00016 2.12512 A8 2.07433 0.00064 -0.00045 -0.00006 -0.00032 2.07401 A9 2.08389 0.00062 0.00031 -0.00037 0.00013 2.08402 A10 2.08711 -0.00017 0.00018 -0.00031 -0.00005 2.08705 A11 2.09800 0.00009 0.00016 0.00030 0.00041 2.09842 A12 2.09807 0.00008 -0.00033 0.00002 -0.00037 2.09771 A13 2.08709 -0.00017 0.00019 -0.00029 -0.00001 2.08708 A14 2.09808 0.00008 -0.00038 0.00002 -0.00041 2.09767 A15 2.09801 0.00009 0.00019 0.00028 0.00041 2.09843 A16 2.12495 -0.00126 0.00008 0.00049 0.00015 2.12511 A17 2.07433 0.00064 -0.00040 -0.00008 -0.00028 2.07405 A18 2.08389 0.00062 0.00029 -0.00038 0.00011 2.08400 A19 2.20320 0.00208 -0.00714 -0.00378 -0.01053 2.19268 A20 1.93647 -0.00295 -0.02592 -0.01006 -0.03586 1.90061 A21 1.93703 -0.00295 -0.02633 -0.01042 -0.03661 1.90042 A22 1.90586 -0.00275 0.03024 0.01267 0.04273 1.94859 A23 1.90511 -0.00275 0.03109 0.01317 0.04409 1.94920 A24 1.41775 0.01340 0.00328 0.00052 0.00091 1.41866 A25 1.80669 -0.00019 -0.00389 -0.00222 -0.00864 1.79805 A26 2.05634 0.00013 0.00572 0.00196 0.00799 2.06433 A27 2.05182 -0.00007 -0.00507 -0.00132 -0.00621 2.04560 A28 1.69747 0.00038 0.01326 0.01318 0.02716 1.72463 A29 1.74756 -0.00017 -0.00736 -0.00987 -0.01642 1.73113 A30 2.01017 -0.00007 -0.00160 -0.00117 -0.00284 2.00733 A31 1.80671 -0.00019 -0.00386 -0.00225 -0.00865 1.79806 A32 2.05183 -0.00006 -0.00512 -0.00131 -0.00624 2.04559 A33 2.05627 0.00012 0.00576 0.00202 0.00809 2.06437 A34 1.74780 -0.00018 -0.00738 -0.00999 -0.01657 1.73123 A35 1.69712 0.00039 0.01348 0.01337 0.02757 1.72470 A36 2.01026 -0.00007 -0.00172 -0.00126 -0.00305 2.00721 D1 0.00002 0.00000 -0.00002 -0.00004 -0.00006 -0.00005 D2 -3.13725 0.00021 -0.00733 0.00715 -0.00013 -3.13738 D3 3.13723 -0.00022 0.00723 -0.00721 -0.00004 3.13719 D4 -0.00004 0.00000 -0.00008 -0.00002 -0.00010 -0.00014 D5 -0.00387 -0.00006 -0.00309 -0.00050 -0.00360 -0.00747 D6 -3.14048 -0.00010 0.00816 -0.00801 0.00013 -3.14035 D7 -3.14153 0.00016 -0.00961 0.00594 -0.00363 3.13803 D8 0.00504 0.00012 0.00163 -0.00157 0.00011 0.00515 D9 -0.02026 -0.00017 -0.04345 -0.06022 -0.10348 -0.12373 D10 1.82783 0.00022 -0.02768 -0.04499 -0.07294 1.75489 D11 -1.92677 0.00019 -0.02982 -0.04629 -0.07572 -2.00249 D12 3.11708 -0.00039 -0.03640 -0.06719 -0.10345 3.01362 D13 -1.31802 0.00001 -0.02063 -0.05196 -0.07292 -1.39094 D14 1.21056 -0.00003 -0.02277 -0.05326 -0.07570 1.13486 D15 0.00385 0.00006 0.00312 0.00055 0.00369 0.00753 D16 3.14045 0.00010 -0.00812 0.00806 -0.00004 3.14041 D17 3.14155 -0.00016 0.00970 -0.00590 0.00375 -3.13789 D18 -0.00503 -0.00011 -0.00154 0.00161 0.00002 -0.00501 D19 0.02031 0.00018 0.04356 0.06025 0.10361 0.12392 D20 1.92715 -0.00018 0.02988 0.04615 0.07565 2.00279 D21 -1.82735 -0.00022 0.02749 0.04479 0.07255 -1.75480 D22 -3.11708 0.00039 0.03645 0.06723 0.10355 -3.01353 D23 -1.21024 0.00003 0.02277 0.05314 0.07558 -1.13466 D24 1.31844 -0.00001 0.02038 0.05178 0.07249 1.39094 D25 -0.00389 -0.00006 -0.00313 -0.00052 -0.00367 -0.00756 D26 3.13596 0.00001 -0.01243 0.00563 -0.00680 3.12915 D27 -3.14047 -0.00010 0.00816 -0.00807 0.00007 -3.14039 D28 -0.00062 -0.00003 -0.00113 -0.00192 -0.00306 -0.00368 D29 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 D30 3.13985 0.00007 -0.00932 0.00614 -0.00316 3.13669 D31 -3.13984 -0.00007 0.00929 -0.00618 0.00310 -3.13674 D32 0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00003 D33 0.00389 0.00006 0.00313 0.00054 0.00369 0.00758 D34 3.14048 0.00010 -0.00817 0.00809 -0.00007 3.14041 D35 -3.13596 -0.00001 0.01245 -0.00563 0.00682 -3.12913 D36 0.00063 0.00003 0.00114 0.00192 0.00306 0.00370 D37 -1.88432 -0.00123 0.07285 0.07498 0.14773 -1.73659 D38 2.28768 -0.00145 0.06315 0.06883 0.13198 2.41966 D39 0.24076 -0.00144 0.06299 0.06886 0.13181 0.37257 D40 1.89487 0.00189 0.07858 0.07776 0.15643 2.05130 D41 -0.21631 0.00167 0.06888 0.07161 0.14068 -0.07564 D42 -2.26324 0.00168 0.06872 0.07164 0.14051 -2.12272 D43 0.02165 0.00041 0.04644 0.06430 0.11059 0.13224 D44 -2.08954 0.00019 0.03674 0.05815 0.09484 -1.99470 D45 2.14672 0.00020 0.03658 0.05818 0.09468 2.24140 D46 1.88368 0.00124 -0.07244 -0.07460 -0.14694 1.73674 D47 -0.24152 0.00144 -0.06252 -0.06843 -0.13092 -0.37244 D48 -2.28851 0.00145 -0.06261 -0.06833 -0.13094 -2.41944 D49 -1.89573 -0.00187 -0.07765 -0.07721 -0.15496 -2.05069 D50 2.26226 -0.00167 -0.06773 -0.07105 -0.13894 2.12332 D51 0.21527 -0.00166 -0.06782 -0.07095 -0.13896 0.07631 D52 -0.02166 -0.00041 -0.04647 -0.06431 -0.11063 -0.13230 D53 -2.14686 -0.00021 -0.03655 -0.05814 -0.09461 -2.24148 D54 2.08934 -0.00020 -0.03664 -0.05804 -0.09463 1.99471 Item Value Threshold Converged? Maximum Force 0.000992 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.364351 0.001800 NO RMS Displacement 0.088770 0.001200 NO Predicted change in Energy=-3.097951D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821710 0.708551 -0.048306 2 6 0 -0.821666 -0.709073 -0.048044 3 6 0 -2.059228 -1.386726 0.025604 4 6 0 -3.267601 -0.700000 0.088335 5 6 0 -3.267681 0.699212 0.088033 6 6 0 -2.059378 1.386094 0.025034 7 1 0 -2.062526 -2.477029 0.024874 8 1 0 -4.207408 -1.247424 0.132767 9 1 0 -4.207576 1.246517 0.132202 10 1 0 -2.062852 2.476385 0.023849 11 16 0 2.168916 -0.000131 0.076404 12 8 0 2.638489 -0.000132 1.418429 13 8 0 2.985356 0.000363 -1.085959 14 6 0 0.357632 1.562961 -0.113315 15 1 0 0.617852 2.002935 -1.062476 16 1 0 0.569660 2.177830 0.748197 17 6 0 0.357734 -1.563396 -0.112905 18 1 0 0.569766 -2.178134 0.748701 19 1 0 0.617937 -2.003651 -1.061953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417625 0.000000 3 C 2.434564 1.412868 0.000000 4 C 2.825787 2.449751 1.391292 0.000000 5 C 2.449785 2.825734 2.411513 1.399212 0.000000 6 C 1.412892 2.434542 2.772820 2.411556 1.391320 7 H 3.419489 2.161185 1.090309 2.148038 3.397779 8 H 3.914279 3.433040 2.155357 1.088524 2.162055 9 H 3.433086 3.914231 3.400107 2.162037 1.088530 10 H 2.161221 3.419481 3.863113 3.397793 2.148039 11 S 3.075976 3.075982 4.449992 5.481394 5.481405 12 O 3.824463 3.824371 5.092264 6.094330 6.094413 13 O 4.008990 4.009237 5.348590 6.400699 6.400555 14 C 1.457768 2.560692 3.815909 4.278314 3.732223 15 H 2.185477 3.233616 4.454265 4.871034 4.256845 16 H 2.174651 3.302120 4.487678 4.841683 4.165010 17 C 2.560665 1.457758 2.427366 3.732158 4.278248 18 H 3.302177 2.174632 2.839156 4.164894 4.841652 19 H 3.233590 2.185498 2.954757 4.256768 4.870931 6 7 8 9 10 6 C 0.000000 7 H 3.863125 0.000000 8 H 3.400156 2.474690 0.000000 9 H 2.155394 4.298553 2.493941 0.000000 10 H 1.090296 4.953414 4.298573 2.474703 0.000000 11 S 4.450026 4.903344 6.497417 6.497453 4.903443 12 O 5.092457 5.493320 7.076367 7.076519 5.493687 13 O 5.348261 5.731713 7.401224 7.401019 5.731209 14 C 2.427418 4.711452 5.366415 4.582744 2.590734 15 H 2.954781 5.332620 5.939409 5.028338 2.930944 16 H 2.839304 5.396232 5.910287 4.905994 2.746622 17 C 3.815881 2.590631 4.582654 5.366353 4.711450 18 H 4.487740 2.746311 4.905811 5.910270 5.396353 19 H 4.454204 2.930898 5.028240 5.939291 5.332572 11 12 13 14 15 11 S 0.000000 12 O 1.421806 0.000000 13 O 1.420444 2.528295 0.000000 14 C 2.400000 3.160982 3.208221 0.000000 15 H 2.777611 3.774936 3.100954 1.078053 0.000000 16 H 2.784321 3.077789 3.733775 1.079455 1.819738 17 C 2.400003 3.160795 3.208827 3.126356 3.699738 18 H 2.784414 3.077636 3.734555 3.844979 4.556755 19 H 2.777676 3.774786 3.101825 3.699783 4.006587 16 17 18 19 16 H 0.000000 17 C 3.844890 0.000000 18 H 4.355964 1.079456 0.000000 19 H 4.556727 1.078064 1.819679 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 -0.822250 -0.708834 0.080340 2 6 0 -0.822317 0.708791 0.080502 3 6 0 -2.059769 1.386369 0.004365 4 6 0 -3.267949 0.699568 -0.061199 5 6 0 -3.267920 -0.699644 -0.061315 6 6 0 -2.059703 -1.386451 0.004106 7 1 0 -2.063154 2.476672 0.005414 8 1 0 -4.207700 1.246932 -0.107512 9 1 0 -4.207674 -1.247008 -0.107692 10 1 0 -2.063095 -2.476742 0.004957 11 16 0 2.168584 0.000119 -0.037653 12 8 0 2.641074 0.000557 -1.378654 13 8 0 2.982494 -0.000660 1.126482 14 6 0 0.357014 -1.563171 0.147659 15 1 0 0.615204 -2.003409 1.097252 16 1 0 0.570963 -2.177766 -0.713574 17 6 0 0.356872 1.563185 0.148183 18 1 0 0.570729 2.178198 -0.712776 19 1 0 0.614976 2.003178 1.097926 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3319818 0.5731899 0.5112905 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 329.5400055053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_CHELE_MINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.000251 -0.007588 -0.000007 Ang= -0.87 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) = 0.428522397951E-01 A.U. after 19 cycles NFock= 18 Conv=0.94D-08 -V/T= 1.0013 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 0.000899117 -0.000072089 -0.001323119 2 6 0.000925158 0.000091587 -0.001333055 3 6 -0.000688673 -0.000036434 0.001114307 4 6 0.000222945 -0.000331380 -0.000153193 5 6 0.000238206 0.000346499 -0.000155293 6 6 -0.000696468 0.000007432 0.001114798 7 1 -0.000058658 -0.000020119 0.000083815 8 1 0.000027421 -0.000019906 0.000080236 9 1 0.000032136 0.000021833 0.000080577 10 1 -0.000054565 0.000023185 0.000084242 11 16 -0.103498425 0.000020388 -0.006703622 12 8 0.000634001 -0.000005256 0.000287642 13 8 -0.000364790 -0.000016335 -0.002270127 14 6 0.050889622 -0.045084797 0.005165053 15 1 0.000623675 -0.001149408 -0.000257620 16 1 -0.000328075 0.000862047 -0.000352433 17 6 0.050897198 0.045062004 0.005141183 18 1 -0.000321046 -0.000856612 -0.000345474 19 1 0.000621220 0.001157359 -0.000257914 ------------------------------------------------------------------- Cartesian Forces: Max 0.103498425 RMS 0.018766252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065059315 RMS 0.009016154 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -5.38D-04 DEPred=-3.10D-04 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 6.29D-01 DXNew= 1.4270D+00 1.8868D+00 Trust test= 1.74D+00 RLast= 6.29D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00013 0.01344 0.01557 0.01733 0.02031 Eigenvalues --- 0.02047 0.02119 0.02143 0.02146 0.02251 Eigenvalues --- 0.03292 0.05019 0.05545 0.05932 0.06157 Eigenvalues --- 0.06436 0.07936 0.07940 0.08146 0.10523 Eigenvalues --- 0.10591 0.15968 0.15999 0.16000 0.16000 Eigenvalues --- 0.18686 0.22000 0.22534 0.24236 0.24695 Eigenvalues --- 0.25250 0.34774 0.34778 0.34990 0.34991 Eigenvalues --- 0.35965 0.36110 0.36126 0.36128 0.36131 Eigenvalues --- 0.37320 0.39578 0.40670 0.44142 0.45132 Eigenvalues --- 0.45836 0.47097 1.09501 1.143201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.94660909D-04. DidBck=T Rises=F RFO-DIIS coefs: -1.17233 8.85465 -6.68231 Iteration 1 RMS(Cart)= 0.01194476 RMS(Int)= 0.00054922 Iteration 2 RMS(Cart)= 0.00014448 RMS(Int)= 0.00053584 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00053584 Iteration 1 RMS(Cart)= 0.00005436 RMS(Int)= 0.00000967 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000990 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67892 -0.00643 0.00539 -0.00526 -0.00057 2.67835 R2 2.66998 0.00022 -0.00012 -0.00101 -0.00122 2.66876 R3 2.75478 -0.00377 0.00193 -0.00015 0.00148 2.75626 R4 2.66993 0.00024 -0.00035 -0.00075 -0.00119 2.66874 R5 2.75476 -0.00375 0.00169 0.00014 0.00153 2.75630 R6 2.62916 0.00007 -0.00090 0.00163 0.00083 2.62999 R7 2.06038 0.00002 -0.00031 0.00037 0.00006 2.06044 R8 2.64413 0.00094 0.00035 -0.00158 -0.00104 2.64309 R9 2.05701 -0.00001 -0.00008 0.00015 0.00007 2.05708 R10 2.62921 0.00004 -0.00069 0.00141 0.00082 2.63003 R11 2.05702 -0.00001 -0.00007 0.00013 0.00007 2.05709 R12 2.06036 0.00002 -0.00025 0.00027 0.00002 2.06038 R13 2.68682 0.00048 -0.00190 0.00211 0.00021 2.68703 R14 2.68425 0.00165 0.00145 -0.00379 -0.00234 2.68191 R15 4.53534 -0.06506 0.00000 0.00000 0.00000 4.53534 R16 4.53535 -0.06506 0.00000 0.00000 0.00000 4.53535 R17 2.03723 -0.00009 0.00297 -0.00380 -0.00083 2.03639 R18 2.03987 0.00015 -0.00275 0.00332 0.00057 2.04044 R19 2.03988 0.00015 -0.00284 0.00342 0.00059 2.04046 R20 2.03725 -0.00010 0.00295 -0.00377 -0.00082 2.03643 A1 2.07095 0.00141 -0.00062 0.00033 -0.00004 2.07091 A2 2.19702 -0.00673 0.00444 -0.00161 0.00153 2.19855 A3 2.01521 0.00532 -0.00372 0.00120 -0.00149 2.01372 A4 2.07101 0.00140 -0.00054 0.00027 -0.00002 2.07099 A5 2.19699 -0.00672 0.00439 -0.00158 0.00151 2.19850 A6 2.01517 0.00533 -0.00375 0.00123 -0.00149 2.01369 A7 2.12512 -0.00127 0.00001 0.00069 0.00040 2.12553 A8 2.07401 0.00070 -0.00068 0.00021 -0.00042 2.07359 A9 2.08402 0.00057 0.00065 -0.00064 0.00005 2.08407 A10 2.08705 -0.00014 0.00065 -0.00104 -0.00037 2.08668 A11 2.09842 0.00004 -0.00041 0.00096 0.00048 2.09889 A12 2.09771 0.00010 -0.00021 0.00019 -0.00010 2.09761 A13 2.08708 -0.00014 0.00061 -0.00098 -0.00034 2.08674 A14 2.09767 0.00010 -0.00025 0.00021 -0.00011 2.09756 A15 2.09843 0.00003 -0.00033 0.00087 0.00047 2.09889 A16 2.12511 -0.00126 -0.00008 0.00078 0.00041 2.12552 A17 2.07405 0.00069 -0.00059 0.00013 -0.00041 2.07364 A18 2.08400 0.00057 0.00064 -0.00066 0.00003 2.08403 A19 2.19268 0.00265 0.00137 -0.00642 -0.00320 2.18947 A20 1.90061 -0.00141 -0.00015 -0.01735 -0.01813 1.88248 A21 1.90042 -0.00142 0.00026 -0.01798 -0.01834 1.88209 A22 1.94859 -0.00451 -0.00176 0.02264 0.01910 1.96769 A23 1.94920 -0.00452 -0.00218 0.02352 0.01961 1.96881 A24 1.41866 0.01275 0.00790 -0.00357 0.00232 1.42097 A25 1.79805 0.00030 0.00706 -0.00687 -0.00089 1.79716 A26 2.06433 0.00022 -0.00014 0.00141 0.00140 2.06574 A27 2.04560 -0.00021 -0.00178 -0.00044 -0.00234 2.04327 A28 1.72463 -0.00083 -0.01909 0.03004 0.01108 1.73572 A29 1.73113 0.00041 0.01352 -0.02104 -0.00732 1.72382 A30 2.00733 0.00007 0.00136 -0.00227 -0.00083 2.00650 A31 1.79806 0.00029 0.00716 -0.00697 -0.00090 1.79716 A32 2.04559 -0.00021 -0.00185 -0.00037 -0.00235 2.04324 A33 2.06437 0.00022 -0.00023 0.00156 0.00146 2.06583 A34 1.73123 0.00041 0.01377 -0.02131 -0.00733 1.72390 A35 1.72470 -0.00083 -0.01932 0.03038 0.01120 1.73589 A36 2.00721 0.00007 0.00145 -0.00248 -0.00094 2.00627 D1 -0.00005 0.00000 0.00007 -0.00010 -0.00003 -0.00008 D2 -3.13738 0.00039 -0.02180 0.02126 -0.00048 -3.13786 D3 3.13719 -0.00039 0.02185 -0.02140 0.00039 3.13758 D4 -0.00014 0.00000 -0.00002 -0.00004 -0.00006 -0.00020 D5 -0.00747 -0.00013 -0.00147 0.00529 0.00380 -0.00367 D6 -3.14035 -0.00017 0.02428 -0.02913 -0.00488 3.13796 D7 3.13803 0.00025 -0.02106 0.02441 0.00341 3.14144 D8 0.00515 0.00021 0.00469 -0.01000 -0.00526 -0.00011 D9 -0.12373 0.00020 0.09395 -0.07950 0.01468 -0.10906 D10 1.75489 -0.00052 0.07512 -0.04700 0.02811 1.78300 D11 -2.00249 -0.00038 0.07471 -0.04996 0.02490 -1.97760 D12 3.01362 -0.00018 0.11514 -0.10020 0.01509 3.02872 D13 -1.39094 -0.00090 0.09630 -0.06771 0.02852 -1.36241 D14 1.13486 -0.00077 0.09590 -0.07066 0.02531 1.16018 D15 0.00753 0.00013 0.00138 -0.00517 -0.00376 0.00377 D16 3.14041 0.00017 -0.02436 0.02925 0.00492 -3.13785 D17 -3.13789 -0.00025 0.02105 -0.02434 -0.00335 -3.14124 D18 -0.00501 -0.00021 -0.00469 0.01007 0.00533 0.00032 D19 0.12392 -0.00020 -0.09393 0.07955 -0.01461 0.10931 D20 2.00279 0.00037 -0.07436 0.04965 -0.02485 1.97794 D21 -1.75480 0.00052 -0.07484 0.04664 -0.02820 -1.78300 D22 -3.01353 0.00018 -0.11520 0.10031 -0.01505 -3.02858 D23 -1.13466 0.00076 -0.09563 0.07042 -0.02528 -1.15994 D24 1.39094 0.00091 -0.09610 0.06740 -0.02863 1.36230 D25 -0.00756 -0.00012 -0.00146 0.00531 0.00382 -0.00374 D26 3.12915 0.00002 -0.02263 0.02989 0.00724 3.13639 D27 -3.14039 -0.00016 0.02442 -0.02930 -0.00491 3.13789 D28 -0.00368 -0.00002 0.00324 -0.00472 -0.00149 -0.00517 D29 -0.00003 0.00000 0.00005 -0.00007 -0.00002 -0.00005 D30 3.13669 0.00014 -0.02119 0.02458 0.00341 3.14010 D31 -3.13674 -0.00014 0.02123 -0.02465 -0.00344 -3.14018 D32 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 D33 0.00758 0.00012 0.00142 -0.00525 -0.00381 0.00377 D34 3.14041 0.00016 -0.02446 0.02935 0.00492 -3.13786 D35 -3.12913 -0.00002 0.02265 -0.02991 -0.00724 -3.13637 D36 0.00370 0.00002 -0.00322 0.00470 0.00148 0.00518 D37 -1.73659 -0.00138 -0.10159 0.10414 0.00189 -1.73469 D38 2.41966 -0.00141 -0.09657 0.09379 -0.00345 2.41620 D39 0.37257 -0.00137 -0.09670 0.09373 -0.00356 0.36901 D40 2.05130 0.00105 -0.10323 0.10852 0.00621 2.05751 D41 -0.07564 0.00103 -0.09821 0.09817 0.00086 -0.07478 D42 -2.12272 0.00107 -0.09834 0.09811 0.00076 -2.12197 D43 0.13224 0.00116 -0.10044 0.08496 -0.01567 0.11657 D44 -1.99470 0.00113 -0.09542 0.07461 -0.02102 -2.01572 D45 2.24140 0.00118 -0.09554 0.07454 -0.02113 2.22027 D46 1.73674 0.00139 0.10111 -0.10344 -0.00169 1.73505 D47 -0.37244 0.00137 0.09616 -0.09297 0.00378 -0.36866 D48 -2.41944 0.00141 0.09593 -0.09284 0.00377 -2.41568 D49 -2.05069 -0.00107 0.10283 -0.10758 -0.00568 -2.05637 D50 2.12332 -0.00109 0.09788 -0.09710 -0.00022 2.12310 D51 0.07631 -0.00105 0.09765 -0.09697 -0.00023 0.07608 D52 -0.13230 -0.00116 0.10043 -0.08496 0.01565 -0.11664 D53 -2.24148 -0.00117 0.09548 -0.07448 0.02112 -2.22036 D54 1.99471 -0.00113 0.09525 -0.07436 0.02111 2.01581 Item Value Threshold Converged? Maximum Force 0.001648 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.046036 0.001800 NO RMS Displacement 0.011932 0.001200 NO Predicted change in Energy=-1.286946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821312 0.708396 -0.047500 2 6 0 -0.821289 -0.708927 -0.047216 3 6 0 -2.058633 -1.386234 0.020985 4 6 0 -3.267669 -0.699714 0.082882 5 6 0 -3.267718 0.698948 0.082523 6 6 0 -2.058743 1.385598 0.020330 7 1 0 -2.061252 -2.476563 0.024927 8 1 0 -4.207448 -1.247043 0.129901 9 1 0 -4.207571 1.246187 0.129226 10 1 0 -2.061541 2.475897 0.023740 11 16 0 2.169691 -0.000159 0.055037 12 8 0 2.626016 -0.000378 1.401743 13 8 0 3.000540 0.000846 -1.095540 14 6 0 0.357618 1.565052 -0.107777 15 1 0 0.606981 2.027132 -1.048812 16 1 0 0.576605 2.161731 0.765087 17 6 0 0.357713 -1.565524 -0.107383 18 1 0 0.576715 -2.162082 0.765574 19 1 0 0.607012 -2.028012 -1.048256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417323 0.000000 3 C 2.433747 1.412238 0.000000 4 C 2.825674 2.449854 1.391729 0.000000 5 C 2.449877 2.825590 2.411153 1.398662 0.000000 6 C 1.412246 2.433698 2.771831 2.411211 1.391752 7 H 3.418576 2.160382 1.090340 2.148487 3.397462 8 H 3.914221 3.433221 2.156071 1.088560 2.161531 9 H 3.433249 3.914142 3.399896 2.161503 1.088566 10 H 2.160394 3.418532 3.862133 3.397461 2.148456 11 S 3.075494 3.075511 4.449841 5.482247 5.482237 12 O 3.806145 3.805973 5.076714 6.079802 6.079926 13 O 4.025614 4.026057 5.363380 6.416378 6.416092 14 C 1.458550 2.562122 3.816403 4.278811 3.732212 15 H 2.186712 3.244868 4.461057 4.871276 4.249386 16 H 2.174087 3.294635 4.481766 4.840632 4.169466 17 C 2.562109 1.458570 2.426386 3.732188 4.278744 18 H 3.294725 2.174098 2.846298 4.169398 4.840632 19 H 3.244927 2.186804 2.942926 4.249353 4.871191 6 7 8 9 10 6 C 0.000000 7 H 3.862164 0.000000 8 H 3.399961 2.475661 0.000000 9 H 2.156097 4.298422 2.493230 0.000000 10 H 1.090308 4.952460 4.298426 2.475632 0.000000 11 S 4.449852 4.902485 6.498324 6.498334 4.902566 12 O 5.077027 5.477006 7.061726 7.061950 5.477593 13 O 5.362746 5.745845 7.417143 7.416724 5.744852 14 C 2.426400 4.712026 5.366954 4.582444 2.588294 15 H 2.942909 5.343749 5.940396 5.017724 2.910802 16 H 2.846421 5.387013 5.908500 4.912320 2.758281 17 C 3.816372 2.588221 4.582404 5.366892 4.712013 18 H 4.481859 2.757957 4.912188 5.908522 5.387166 19 H 4.461038 2.910764 5.017667 5.940291 5.343739 11 12 13 14 15 11 S 0.000000 12 O 1.421918 0.000000 13 O 1.419204 2.525212 0.000000 14 C 2.400000 3.142427 3.226058 0.000000 15 H 2.787553 3.767296 3.136422 1.077611 0.000000 16 H 2.777744 3.046331 3.742568 1.079756 1.819139 17 C 2.400003 3.142028 3.227151 3.130576 3.722311 18 H 2.777832 3.045868 3.743920 3.834354 4.565351 19 H 2.787725 3.766985 3.138069 3.722473 4.055144 16 17 18 19 16 H 0.000000 17 C 3.834261 0.000000 18 H 4.323814 1.079767 0.000000 19 H 4.565423 1.077630 1.819031 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 -0.822067 -0.708688 0.075620 2 6 0 -0.822179 0.708635 0.075929 3 6 0 -2.059632 1.385852 0.008833 4 6 0 -3.268644 0.699243 -0.052550 5 6 0 -3.268559 -0.699419 -0.052776 6 6 0 -2.059479 -1.385979 0.008327 7 1 0 -2.062358 2.476183 0.005350 8 1 0 -4.208506 1.246502 -0.098715 9 1 0 -4.208391 -1.246728 -0.099085 10 1 0 -2.062175 -2.476277 0.004462 11 16 0 2.168800 0.000196 -0.028605 12 8 0 2.624231 0.001023 -1.375613 13 8 0 3.000412 -0.001212 1.121421 14 6 0 0.356984 -1.565256 0.134756 15 1 0 0.607015 -2.027707 1.075431 16 1 0 0.575450 -2.161549 -0.738503 17 6 0 0.356781 1.565320 0.135673 18 1 0 0.575147 2.162264 -0.737179 19 1 0 0.606659 2.027438 1.076574 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3354829 0.5732460 0.5110004 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 329.5551454330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_CHELE_MINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000081 -0.000694 -0.000005 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.432971647509E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 1.0013 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 0.001151108 0.000196806 -0.001528091 2 6 0.001186309 -0.000198472 -0.001542340 3 6 -0.000909456 -0.000216499 0.001378456 4 6 0.000243816 -0.000456375 -0.000124879 5 6 0.000247856 0.000468096 -0.000125438 6 6 -0.000929647 0.000187932 0.001379273 7 1 -0.000158736 -0.000029704 -0.000144873 8 1 0.000087023 -0.000072284 -0.000037238 9 1 0.000090570 0.000075003 -0.000036885 10 1 -0.000153647 0.000044028 -0.000143981 11 16 -0.104423830 0.000037762 -0.003526173 12 8 0.001038719 -0.000008232 0.000461712 13 8 -0.000334095 -0.000027283 -0.003629569 14 6 0.051090962 -0.045504007 0.004525877 15 1 0.000522662 -0.001139771 -0.000392356 16 1 -0.000177349 0.000751104 -0.000314353 17 6 0.051082223 0.045473003 0.004499128 18 1 -0.000170711 -0.000739004 -0.000306059 19 1 0.000516223 0.001157897 -0.000392211 ------------------------------------------------------------------- Cartesian Forces: Max 0.104423830 RMS 0.018894359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065410898 RMS 0.009072983 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= 4.45D-04 DEPred=-1.29D-03 R=-3.46D-01 Trust test=-3.46D-01 RLast= 1.06D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00979 0.01344 0.01733 0.02021 Eigenvalues --- 0.02047 0.02067 0.02143 0.02146 0.02171 Eigenvalues --- 0.03290 0.03304 0.05040 0.05572 0.05941 Eigenvalues --- 0.06165 0.06457 0.07923 0.07928 0.09272 Eigenvalues --- 0.10612 0.12060 0.16000 0.16000 0.16001 Eigenvalues --- 0.16138 0.22000 0.22556 0.23384 0.24251 Eigenvalues --- 0.24701 0.34774 0.34779 0.34990 0.34993 Eigenvalues --- 0.35981 0.36044 0.36126 0.36127 0.36132 Eigenvalues --- 0.36404 0.39751 0.40668 0.43251 0.45278 Eigenvalues --- 0.45836 0.46760 1.08628 1.106041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 8.49D-05 Eigenvector: D24 D13 D21 D10 D14 1 0.23844 -0.23811 0.23574 -0.23551 -0.21930 D23 D11 D20 D54 D45 1 0.21904 -0.21670 0.21634 -0.20917 0.20908 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.19924252D-03. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.57433 0.00000 0.01124 0.41443 Iteration 1 RMS(Cart)= 0.11531546 RMS(Int)= 1.25948966 Iteration 2 RMS(Cart)= 0.10378503 RMS(Int)= 1.20679956 Iteration 3 RMS(Cart)= 0.10284045 RMS(Int)= 1.16020794 Iteration 4 RMS(Cart)= 0.11274155 RMS(Int)= 1.11538159 Iteration 5 RMS(Cart)= 0.11075985 RMS(Int)= 1.07235383 Iteration 6 RMS(Cart)= 0.10557183 RMS(Int)= 1.03185561 Iteration 7 RMS(Cart)= 0.09844453 RMS(Int)= 0.99375065 Iteration 8 RMS(Cart)= 0.09907668 RMS(Int)= 0.95641651 Iteration 9 RMS(Cart)= 0.09160460 RMS(Int)= 0.92096259 Iteration 10 RMS(Cart)= 0.06241243 RMS(Int)= 0.89391435 Iteration 11 RMS(Cart)= 0.04441434 RMS(Int)= 0.87291881 Iteration 12 RMS(Cart)= 0.03154420 RMS(Int)= 0.85790001 Iteration 13 RMS(Cart)= 0.02312085 RMS(Int)= 0.84849153 Iteration 14 RMS(Cart)= 0.01223709 RMS(Int)= 0.84403481 Iteration 15 RMS(Cart)= 0.00442674 RMS(Int)= 0.84248245 Iteration 16 RMS(Cart)= 0.00262175 RMS(Int)= 0.84157099 Iteration 17 RMS(Cart)= 0.00204358 RMS(Int)= 0.84086343 Iteration 18 RMS(Cart)= 0.00177134 RMS(Int)= 0.84025188 Iteration 19 RMS(Cart)= 0.00161273 RMS(Int)= 0.83969640 Iteration 20 RMS(Cart)= 0.00150738 RMS(Int)= 0.83917827 Iteration 21 RMS(Cart)= 0.00143093 RMS(Int)= 0.83868736 Iteration 22 RMS(Cart)= 0.00137187 RMS(Int)= 0.83821754 Iteration 23 RMS(Cart)= 0.00132410 RMS(Int)= 0.83776484 Iteration 24 RMS(Cart)= 0.00128411 RMS(Int)= 0.83732652 Iteration 25 RMS(Cart)= 0.00124972 RMS(Int)= 0.83690060 Iteration 26 RMS(Cart)= 0.00121952 RMS(Int)= 0.83648559 Iteration 27 RMS(Cart)= 0.00119255 RMS(Int)= 0.83608036 Iteration 28 RMS(Cart)= 0.00116815 RMS(Int)= 0.83568398 Iteration 29 RMS(Cart)= 0.00114580 RMS(Int)= 0.83529573 Iteration 30 RMS(Cart)= 0.00112516 RMS(Int)= 0.83491499 Iteration 31 RMS(Cart)= 0.00110594 RMS(Int)= 0.83454125 Iteration 32 RMS(Cart)= 0.00108793 RMS(Int)= 0.83417408 Iteration 33 RMS(Cart)= 0.00107096 RMS(Int)= 0.83381309 Iteration 34 RMS(Cart)= 0.00105490 RMS(Int)= 0.83345795 Iteration 35 RMS(Cart)= 0.00103964 RMS(Int)= 0.83310839 Iteration 36 RMS(Cart)= 0.00102506 RMS(Int)= 0.83276414 Iteration 37 RMS(Cart)= 0.00101113 RMS(Int)= 0.83242497 Iteration 38 RMS(Cart)= 0.00099775 RMS(Int)= 0.83209067 Iteration 39 RMS(Cart)= 0.00098488 RMS(Int)= 0.83176106 Iteration 40 RMS(Cart)= 0.00097248 RMS(Int)= 0.83143596 Iteration 41 RMS(Cart)= 0.00096049 RMS(Int)= 0.83111522 Iteration 42 RMS(Cart)= 0.00094888 RMS(Int)= 0.83079869 Iteration 43 RMS(Cart)= 0.00093763 RMS(Int)= 0.83048624 Iteration 44 RMS(Cart)= 0.00092670 RMS(Int)= 0.83017775 Iteration 45 RMS(Cart)= 0.00091608 RMS(Int)= 0.82987309 Iteration 46 RMS(Cart)= 0.00090572 RMS(Int)= 0.82957217 Iteration 47 RMS(Cart)= 0.00089563 RMS(Int)= 0.82927489 Iteration 48 RMS(Cart)= 0.00088577 RMS(Int)= 0.82898114 Iteration 49 RMS(Cart)= 0.00087641 RMS(Int)= 0.82869081 Iteration 50 RMS(Cart)= 0.00086770 RMS(Int)= 0.82840379 Iteration 51 RMS(Cart)= 0.00085915 RMS(Int)= 0.82811998 Iteration 52 RMS(Cart)= 0.00085092 RMS(Int)= 0.82783933 Iteration 53 RMS(Cart)= 0.00084283 RMS(Int)= 0.82756175 Iteration 54 RMS(Cart)= 0.00083483 RMS(Int)= 0.82728718 Iteration 55 RMS(Cart)= 0.00082692 RMS(Int)= 0.82701556 Iteration 56 RMS(Cart)= 0.00081907 RMS(Int)= 0.82674681 Iteration 57 RMS(Cart)= 0.00081125 RMS(Int)= 0.82648088 Iteration 58 RMS(Cart)= 0.00026621 RMS(Int)= 0.82639435 Iteration 59 RMS(Cart)= 0.00026514 RMS(Int)= 0.82630821 Iteration 60 RMS(Cart)= 0.00026406 RMS(Int)= 0.82622245 Iteration 61 RMS(Cart)= 0.00026299 RMS(Int)= 0.82613708 Iteration 62 RMS(Cart)= 0.00026192 RMS(Int)= 0.82605208 Iteration 63 RMS(Cart)= 0.00026085 RMS(Int)= 0.82596746 New curvilinear step failed, DQL= 7.55D+00 SP=-1.12D-01. ITry= 1 IFail=1 DXMaxC= 4.20D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.12733646 RMS(Int)= 1.15375236 Iteration 2 RMS(Cart)= 0.13873073 RMS(Int)= 1.04145746 Iteration 3 RMS(Cart)= 0.15142355 RMS(Int)= 0.93236579 Iteration 4 RMS(Cart)= 0.16262103 RMS(Int)= 0.82615103 Iteration 5 RMS(Cart)= 0.16435245 RMS(Int)= 0.72482467 Iteration 6 RMS(Cart)= 0.15725904 RMS(Int)= 0.63246960 Iteration 7 RMS(Cart)= 0.13930941 RMS(Int)= 0.55282788 Iteration 8 RMS(Cart)= 0.13330482 RMS(Int)= 0.48390181 Iteration 9 RMS(Cart)= 0.12870863 RMS(Int)= 0.42773584 Iteration 10 RMS(Cart)= 0.12075309 RMS(Int)= 0.38658274 Iteration 11 RMS(Cart)= 0.10540287 RMS(Int)= 0.35740654 Iteration 12 RMS(Cart)= 0.06378248 RMS(Int)= 0.33821023 Iteration 13 RMS(Cart)= 0.04334973 RMS(Int)= 0.32520158 Iteration 14 RMS(Cart)= 0.03426837 RMS(Int)= 0.31589708 Iteration 15 RMS(Cart)= 0.02955670 RMS(Int)= 0.30915436 Iteration 16 RMS(Cart)= 0.02558335 RMS(Int)= 0.30449347 Iteration 17 RMS(Cart)= 0.02418627 RMS(Int)= 0.30146494 Iteration 18 RMS(Cart)= 0.02426171 RMS(Int)= 0.30008023 Iteration 19 RMS(Cart)= 0.02228607 RMS(Int)= 0.29995269 Iteration 20 RMS(Cart)= 0.01962673 RMS(Int)= 0.30042761 Iteration 21 RMS(Cart)= 0.01649991 RMS(Int)= 0.30106884 Iteration 22 RMS(Cart)= 0.01222720 RMS(Int)= 0.30167916 Iteration 23 RMS(Cart)= 0.01003910 RMS(Int)= 0.30221039 Iteration 24 RMS(Cart)= 0.00863481 RMS(Int)= 0.30263928 Iteration 25 RMS(Cart)= 0.00733572 RMS(Int)= 0.30281454 Iteration 26 RMS(Cart)= 0.00693010 RMS(Int)= 0.30283849 Iteration 27 RMS(Cart)= 0.00694224 RMS(Int)= 0.30280119 Iteration 28 RMS(Cart)= 0.00714680 RMS(Int)= 0.30274635 Iteration 29 RMS(Cart)= 0.00745695 RMS(Int)= 0.30269832 Iteration 30 RMS(Cart)= 0.00783995 RMS(Int)= 0.30267355 Iteration 31 RMS(Cart)= 0.00828544 RMS(Int)= 0.30268529 Iteration 32 RMS(Cart)= 0.00879007 RMS(Int)= 0.30274585 Iteration 33 RMS(Cart)= 0.00935496 RMS(Int)= 0.30286794 Iteration 34 RMS(Cart)= 0.00998367 RMS(Int)= 0.30306552 Iteration 35 RMS(Cart)= 0.01068109 RMS(Int)= 0.30335452 Iteration 36 RMS(Cart)= 0.01145289 RMS(Int)= 0.30375353 Iteration 37 RMS(Cart)= 0.01230502 RMS(Int)= 0.30428445 Iteration 38 RMS(Cart)= 0.01324322 RMS(Int)= 0.30497310 Iteration 39 RMS(Cart)= 0.01381995 RMS(Int)= 0.30586540 Iteration 40 RMS(Cart)= 0.01412962 RMS(Int)= 0.30695520 Iteration 41 RMS(Cart)= 0.01444614 RMS(Int)= 0.30822925 Iteration 42 RMS(Cart)= 0.01478819 RMS(Int)= 0.30968916 Iteration 43 RMS(Cart)= 0.01528003 RMS(Int)= 0.31132395 Iteration 44 RMS(Cart)= 0.01537068 RMS(Int)= 0.31296297 Iteration 45 RMS(Cart)= 0.01525610 RMS(Int)= 0.31464326 Iteration 46 RMS(Cart)= 0.01514348 RMS(Int)= 0.31641652 Iteration 47 RMS(Cart)= 0.01466450 RMS(Int)= 0.31828385 Iteration 48 RMS(Cart)= 0.01118059 RMS(Int)= 0.31992729 New curvilinear step failed, DQL= 9.91D+00 SP=-1.70D-01. ITry= 2 IFail=1 DXMaxC= 5.00D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.13497093 RMS(Int)= 0.99466294 Iteration 2 RMS(Cart)= 0.13728458 RMS(Int)= 0.88315854 Iteration 3 RMS(Cart)= 0.15130218 RMS(Int)= 0.77524563 Iteration 4 RMS(Cart)= 0.16052205 RMS(Int)= 0.67028283 Iteration 5 RMS(Cart)= 0.16173607 RMS(Int)= 0.57141598 Iteration 6 RMS(Cart)= 0.15301967 RMS(Int)= 0.48323134 Iteration 7 RMS(Cart)= 0.13661089 RMS(Int)= 0.40986516 Iteration 8 RMS(Cart)= 0.12676903 RMS(Int)= 0.35302875 Iteration 9 RMS(Cart)= 0.11777577 RMS(Int)= 0.31366019 Iteration 10 RMS(Cart)= 0.10420763 RMS(Int)= 0.28706690 Iteration 11 RMS(Cart)= 0.05877907 RMS(Int)= 0.27195040 Iteration 12 RMS(Cart)= 0.04042413 RMS(Int)= 0.26287137 Iteration 13 RMS(Cart)= 0.03336974 RMS(Int)= 0.25725794 Iteration 14 RMS(Cart)= 0.02851076 RMS(Int)= 0.25436042 Iteration 15 RMS(Cart)= 0.02428611 RMS(Int)= 0.25351173 Iteration 16 RMS(Cart)= 0.01944087 RMS(Int)= 0.25377982 Iteration 17 RMS(Cart)= 0.01349002 RMS(Int)= 0.25432786 Iteration 18 RMS(Cart)= 0.00967305 RMS(Int)= 0.25490587 Iteration 19 RMS(Cart)= 0.00716827 RMS(Int)= 0.25543358 Iteration 20 RMS(Cart)= 0.00536364 RMS(Int)= 0.25588465 Iteration 21 RMS(Cart)= 0.00323484 RMS(Int)= 0.25614720 Iteration 22 RMS(Cart)= 0.00174954 RMS(Int)= 0.25628112 Iteration 23 RMS(Cart)= 0.00107888 RMS(Int)= 0.25635440 Iteration 24 RMS(Cart)= 0.00075689 RMS(Int)= 0.25639605 Iteration 25 RMS(Cart)= 0.00056941 RMS(Int)= 0.25642012 Iteration 26 RMS(Cart)= 0.00044689 RMS(Int)= 0.25643382 Iteration 27 RMS(Cart)= 0.00035985 RMS(Int)= 0.25644123 Iteration 28 RMS(Cart)= 0.00029467 RMS(Int)= 0.25644480 Iteration 29 RMS(Cart)= 0.00024410 RMS(Int)= 0.25644603 Iteration 30 RMS(Cart)= 0.00020388 RMS(Int)= 0.25644590 Iteration 31 RMS(Cart)= 0.00017135 RMS(Int)= 0.25644501 Iteration 32 RMS(Cart)= 0.00014468 RMS(Int)= 0.25644374 Iteration 33 RMS(Cart)= 0.00012264 RMS(Int)= 0.25644232 Iteration 34 RMS(Cart)= 0.00010428 RMS(Int)= 0.25644090 Iteration 35 RMS(Cart)= 0.00008893 RMS(Int)= 0.25643955 Iteration 36 RMS(Cart)= 0.00007604 RMS(Int)= 0.25643830 Iteration 37 RMS(Cart)= 0.00006519 RMS(Int)= 0.25643718 Iteration 38 RMS(Cart)= 0.00005605 RMS(Int)= 0.25643619 Iteration 39 RMS(Cart)= 0.00004834 RMS(Int)= 0.25643533 Iteration 40 RMS(Cart)= 0.00004184 RMS(Int)= 0.25643458 Iteration 41 RMS(Cart)= 0.00003635 RMS(Int)= 0.25643393 Iteration 42 RMS(Cart)= 0.00003172 RMS(Int)= 0.25643338 Iteration 43 RMS(Cart)= 0.00002783 RMS(Int)= 0.25643291 Iteration 44 RMS(Cart)= 0.00002455 RMS(Int)= 0.25643251 Iteration 45 RMS(Cart)= 0.00002179 RMS(Int)= 0.25643217 Iteration 46 RMS(Cart)= 0.00001947 RMS(Int)= 0.25643188 Iteration 47 RMS(Cart)= 0.00001751 RMS(Int)= 0.25643164 Iteration 48 RMS(Cart)= 0.00001587 RMS(Int)= 0.25643144 Iteration 49 RMS(Cart)= 0.00001448 RMS(Int)= 0.25643127 Iteration 50 RMS(Cart)= 0.00001330 RMS(Int)= 0.25643113 Iteration 51 RMS(Cart)= 0.00001230 RMS(Int)= 0.25643102 Iteration 52 RMS(Cart)= 0.00001144 RMS(Int)= 0.25643092 Iteration 53 RMS(Cart)= 0.00001069 RMS(Int)= 0.25643084 Iteration 54 RMS(Cart)= 0.00001004 RMS(Int)= 0.25643078 Iteration 55 RMS(Cart)= 0.00000947 RMS(Int)= 0.25643073 Iteration 56 RMS(Cart)= 0.00000896 RMS(Int)= 0.25643069 Iteration 57 RMS(Cart)= 0.00000850 RMS(Int)= 0.25643066 Iteration 58 RMS(Cart)= 0.00000809 RMS(Int)= 0.25643064 Iteration 59 RMS(Cart)= 0.00000771 RMS(Int)= 0.25643062 Iteration 60 RMS(Cart)= 0.00000736 RMS(Int)= 0.25643061 Iteration 61 RMS(Cart)= 0.00000703 RMS(Int)= 0.25643060 Iteration 62 RMS(Cart)= 0.00000673 RMS(Int)= 0.25643059 Iteration 63 RMS(Cart)= 0.00000644 RMS(Int)= 0.25643059 Iteration 64 RMS(Cart)= 0.00000617 RMS(Int)= 0.25643059 Iteration 65 RMS(Cart)= 0.00000592 RMS(Int)= 0.25643060 Iteration 66 RMS(Cart)= 0.00000568 RMS(Int)= 0.25643060 Iteration 67 RMS(Cart)= 0.00000544 RMS(Int)= 0.25643061 Iteration 68 RMS(Cart)= 0.00000523 RMS(Int)= 0.25643062 Iteration 69 RMS(Cart)= 0.00000502 RMS(Int)= 0.25643062 Iteration 70 RMS(Cart)= 0.00000481 RMS(Int)= 0.25643063 Iteration 71 RMS(Cart)= 0.00000462 RMS(Int)= 0.25643064 Iteration 72 RMS(Cart)= 0.00000444 RMS(Int)= 0.25643065 Iteration 73 RMS(Cart)= 0.00000426 RMS(Int)= 0.25643066 Iteration 74 RMS(Cart)= 0.00000409 RMS(Int)= 0.25643067 Iteration 75 RMS(Cart)= 0.00000393 RMS(Int)= 0.25643068 Iteration 76 RMS(Cart)= 0.00000378 RMS(Int)= 0.25643069 Iteration 77 RMS(Cart)= 0.00000363 RMS(Int)= 0.25643070 Iteration 78 RMS(Cart)= 0.00000348 RMS(Int)= 0.25643071 Iteration 79 RMS(Cart)= 0.00000335 RMS(Int)= 0.25643072 Iteration 80 RMS(Cart)= 0.00000321 RMS(Int)= 0.25643073 Iteration 81 RMS(Cart)= 0.00000309 RMS(Int)= 0.25643074 Iteration 82 RMS(Cart)= 0.00000296 RMS(Int)= 0.25643075 Iteration 83 RMS(Cart)= 0.00000285 RMS(Int)= 0.25643076 Iteration 84 RMS(Cart)= 0.00000274 RMS(Int)= 0.25643077 Iteration 85 RMS(Cart)= 0.00000263 RMS(Int)= 0.25643077 Iteration 86 RMS(Cart)= 0.00000252 RMS(Int)= 0.25643078 Iteration 87 RMS(Cart)= 0.00000242 RMS(Int)= 0.25643079 Iteration 88 RMS(Cart)= 0.00000233 RMS(Int)= 0.25643080 Iteration 89 RMS(Cart)= 0.00000224 RMS(Int)= 0.25643081 Iteration 90 RMS(Cart)= 0.00000215 RMS(Int)= 0.25643081 Iteration 91 RMS(Cart)= 0.00000206 RMS(Int)= 0.25643082 Iteration 92 RMS(Cart)= 0.00000198 RMS(Int)= 0.25643083 Iteration 93 RMS(Cart)= 0.00000190 RMS(Int)= 0.25643083 Iteration 94 RMS(Cart)= 0.00000183 RMS(Int)= 0.25643084 Iteration 95 RMS(Cart)= 0.00000176 RMS(Int)= 0.25643085 Iteration 96 RMS(Cart)= 0.00000169 RMS(Int)= 0.25643085 Iteration 97 RMS(Cart)= 0.00000162 RMS(Int)= 0.25643086 Iteration 98 RMS(Cart)= 0.00000156 RMS(Int)= 0.25643086 Iteration 99 RMS(Cart)= 0.00000150 RMS(Int)= 0.25643087 Iteration100 RMS(Cart)= 0.00000144 RMS(Int)= 0.25643087 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 4.62D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.13374870 RMS(Int)= 0.85411964 Iteration 2 RMS(Cart)= 0.13790296 RMS(Int)= 0.74379173 Iteration 3 RMS(Cart)= 0.15405009 RMS(Int)= 0.63663253 Iteration 4 RMS(Cart)= 0.16032099 RMS(Int)= 0.53284828 Iteration 5 RMS(Cart)= 0.16061261 RMS(Int)= 0.43637010 Iteration 6 RMS(Cart)= 0.15153872 RMS(Int)= 0.35283462 Iteration 7 RMS(Cart)= 0.13199426 RMS(Int)= 0.28955412 Iteration 8 RMS(Cart)= 0.11127071 RMS(Int)= 0.24764149 Iteration 9 RMS(Cart)= 0.09819292 RMS(Int)= 0.22212827 Iteration 10 RMS(Cart)= 0.05883960 RMS(Int)= 0.21006885 Iteration 11 RMS(Cart)= 0.03965270 RMS(Int)= 0.20504389 Iteration 12 RMS(Cart)= 0.03045529 RMS(Int)= 0.20407557 Iteration 13 RMS(Cart)= 0.02429898 RMS(Int)= 0.20443385 Iteration 14 RMS(Cart)= 0.01581151 RMS(Int)= 0.20500907 Iteration 15 RMS(Cart)= 0.01035814 RMS(Int)= 0.20554406 Iteration 16 RMS(Cart)= 0.00675005 RMS(Int)= 0.20595418 Iteration 17 RMS(Cart)= 0.00362185 RMS(Int)= 0.20615520 Iteration 18 RMS(Cart)= 0.00151171 RMS(Int)= 0.20624755 Iteration 19 RMS(Cart)= 0.00076281 RMS(Int)= 0.20629096 Iteration 20 RMS(Cart)= 0.00036779 RMS(Int)= 0.20631215 Iteration 21 RMS(Cart)= 0.00018969 RMS(Int)= 0.20632286 Iteration 22 RMS(Cart)= 0.00010094 RMS(Int)= 0.20632847 Iteration 23 RMS(Cart)= 0.00005671 RMS(Int)= 0.20633150 Iteration 24 RMS(Cart)= 0.00003392 RMS(Int)= 0.20633319 Iteration 25 RMS(Cart)= 0.00002199 RMS(Int)= 0.20633415 Iteration 26 RMS(Cart)= 0.00001558 RMS(Int)= 0.20633472 Iteration 27 RMS(Cart)= 0.00001197 RMS(Int)= 0.20633505 Iteration 28 RMS(Cart)= 0.00000974 RMS(Int)= 0.20633525 Iteration 29 RMS(Cart)= 0.00000820 RMS(Int)= 0.20633538 Iteration 30 RMS(Cart)= 0.00000703 RMS(Int)= 0.20633545 Iteration 31 RMS(Cart)= 0.00000609 RMS(Int)= 0.20633550 Iteration 32 RMS(Cart)= 0.00000530 RMS(Int)= 0.20633554 Iteration 33 RMS(Cart)= 0.00000462 RMS(Int)= 0.20633556 Iteration 34 RMS(Cart)= 0.00000403 RMS(Int)= 0.20633558 Iteration 35 RMS(Cart)= 0.00000351 RMS(Int)= 0.20633559 Iteration 36 RMS(Cart)= 0.00000307 RMS(Int)= 0.20633560 Iteration 37 RMS(Cart)= 0.00000268 RMS(Int)= 0.20633560 Iteration 38 RMS(Cart)= 0.00000234 RMS(Int)= 0.20633561 Iteration 39 RMS(Cart)= 0.00000204 RMS(Int)= 0.20633561 Iteration 40 RMS(Cart)= 0.00000179 RMS(Int)= 0.20633561 Iteration 41 RMS(Cart)= 0.00000156 RMS(Int)= 0.20633562 Iteration 42 RMS(Cart)= 0.00000136 RMS(Int)= 0.20633562 Iteration 43 RMS(Cart)= 0.00000119 RMS(Int)= 0.20633562 Iteration 44 RMS(Cart)= 0.00000104 RMS(Int)= 0.20633562 Iteration 45 RMS(Cart)= 0.00000091 RMS(Int)= 0.20633563 Iteration 1 RMS(Cart)= 0.00180774 RMS(Int)= 0.00014391 Iteration 2 RMS(Cart)= 0.00001904 RMS(Int)= 0.00014471 Iteration 3 RMS(Cart)= 0.00000702 RMS(Int)= 0.00014509 Iteration 4 RMS(Cart)= 0.00000363 RMS(Int)= 0.00014534 Iteration 5 RMS(Cart)= 0.00000188 RMS(Int)= 0.00014548 Iteration 6 RMS(Cart)= 0.00000097 RMS(Int)= 0.00014556 ITry= 4 IFail=0 DXMaxC= 4.63D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.13270652 RMS(Int)= 0.71371172 Iteration 2 RMS(Cart)= 0.14028666 RMS(Int)= 0.60463410 Iteration 3 RMS(Cart)= 0.15583725 RMS(Int)= 0.49831960 Iteration 4 RMS(Cart)= 0.16024362 RMS(Int)= 0.39630497 Iteration 5 RMS(Cart)= 0.15972540 RMS(Int)= 0.30374651 Iteration 6 RMS(Cart)= 0.14369962 RMS(Int)= 0.23088119 Iteration 7 RMS(Cart)= 0.11049511 RMS(Int)= 0.18377092 Iteration 8 RMS(Cart)= 0.08626191 RMS(Int)= 0.15982993 Iteration 9 RMS(Cart)= 0.05621259 RMS(Int)= 0.15266733 Iteration 10 RMS(Cart)= 0.03410040 RMS(Int)= 0.15307685 Iteration 11 RMS(Cart)= 0.01673989 RMS(Int)= 0.15391254 Iteration 12 RMS(Cart)= 0.00915526 RMS(Int)= 0.15452364 Iteration 13 RMS(Cart)= 0.00528388 RMS(Int)= 0.15492286 Iteration 14 RMS(Cart)= 0.00306700 RMS(Int)= 0.15517035 Iteration 15 RMS(Cart)= 0.00178715 RMS(Int)= 0.15531987 Iteration 16 RMS(Cart)= 0.00104303 RMS(Int)= 0.15540895 Iteration 17 RMS(Cart)= 0.00060948 RMS(Int)= 0.15546162 Iteration 18 RMS(Cart)= 0.00035653 RMS(Int)= 0.15549262 Iteration 19 RMS(Cart)= 0.00020888 RMS(Int)= 0.15551082 Iteration 20 RMS(Cart)= 0.00012271 RMS(Int)= 0.15552150 Iteration 21 RMS(Cart)= 0.00007247 RMS(Int)= 0.15552775 Iteration 22 RMS(Cart)= 0.00004326 RMS(Int)= 0.15553141 Iteration 23 RMS(Cart)= 0.00002635 RMS(Int)= 0.15553356 Iteration 24 RMS(Cart)= 0.00001665 RMS(Int)= 0.15553482 Iteration 25 RMS(Cart)= 0.00001111 RMS(Int)= 0.15553556 Iteration 26 RMS(Cart)= 0.00000794 RMS(Int)= 0.15553599 Iteration 27 RMS(Cart)= 0.00000605 RMS(Int)= 0.15553624 Iteration 28 RMS(Cart)= 0.00000485 RMS(Int)= 0.15553639 Iteration 29 RMS(Cart)= 0.00000400 RMS(Int)= 0.15553648 Iteration 30 RMS(Cart)= 0.00000335 RMS(Int)= 0.15553653 Iteration 31 RMS(Cart)= 0.00000283 RMS(Int)= 0.15553657 Iteration 32 RMS(Cart)= 0.00000240 RMS(Int)= 0.15553659 Iteration 33 RMS(Cart)= 0.00000204 RMS(Int)= 0.15553660 Iteration 34 RMS(Cart)= 0.00000174 RMS(Int)= 0.15553661 Iteration 35 RMS(Cart)= 0.00000148 RMS(Int)= 0.15553661 Iteration 36 RMS(Cart)= 0.00000126 RMS(Int)= 0.15553661 Iteration 37 RMS(Cart)= 0.00000107 RMS(Int)= 0.15553662 Iteration 38 RMS(Cart)= 0.00000091 RMS(Int)= 0.15553662 Iteration 1 RMS(Cart)= 0.00293974 RMS(Int)= 0.00032648 Iteration 2 RMS(Cart)= 0.00005061 RMS(Int)= 0.00032928 Iteration 3 RMS(Cart)= 0.00001154 RMS(Int)= 0.00032983 Iteration 4 RMS(Cart)= 0.00000507 RMS(Int)= 0.00033010 Iteration 5 RMS(Cart)= 0.00000223 RMS(Int)= 0.00033023 Iteration 6 RMS(Cart)= 0.00000098 RMS(Int)= 0.00033029 ITry= 5 IFail=0 DXMaxC= 4.34D+00 DCOld= 4.63D+00 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.13130173 RMS(Int)= 0.57355038 Iteration 2 RMS(Cart)= 0.14426005 RMS(Int)= 0.46569207 Iteration 3 RMS(Cart)= 0.15639292 RMS(Int)= 0.36067414 Iteration 4 RMS(Cart)= 0.16026441 RMS(Int)= 0.26193684 Iteration 5 RMS(Cart)= 0.14915943 RMS(Int)= 0.17995339 Iteration 6 RMS(Cart)= 0.12154608 RMS(Int)= 0.12517568 Iteration 7 RMS(Cart)= 0.08361582 RMS(Int)= 0.10466339 Iteration 8 RMS(Cart)= 0.03244450 RMS(Int)= 0.10417437 Iteration 9 RMS(Cart)= 0.01855388 RMS(Int)= 0.10480692 Iteration 10 RMS(Cart)= 0.00665899 RMS(Int)= 0.10518927 Iteration 11 RMS(Cart)= 0.00310427 RMS(Int)= 0.10538006 Iteration 12 RMS(Cart)= 0.00136406 RMS(Int)= 0.10546976 Iteration 13 RMS(Cart)= 0.00061438 RMS(Int)= 0.10551080 Iteration 14 RMS(Cart)= 0.00027546 RMS(Int)= 0.10552939 Iteration 15 RMS(Cart)= 0.00012412 RMS(Int)= 0.10553777 Iteration 16 RMS(Cart)= 0.00005634 RMS(Int)= 0.10554154 Iteration 17 RMS(Cart)= 0.00002615 RMS(Int)= 0.10554323 Iteration 18 RMS(Cart)= 0.00001284 RMS(Int)= 0.10554399 Iteration 19 RMS(Cart)= 0.00000705 RMS(Int)= 0.10554433 Iteration 20 RMS(Cart)= 0.00000449 RMS(Int)= 0.10554449 Iteration 21 RMS(Cart)= 0.00000319 RMS(Int)= 0.10554456 Iteration 22 RMS(Cart)= 0.00000241 RMS(Int)= 0.10554459 Iteration 23 RMS(Cart)= 0.00000186 RMS(Int)= 0.10554460 Iteration 24 RMS(Cart)= 0.00000145 RMS(Int)= 0.10554461 Iteration 25 RMS(Cart)= 0.00000113 RMS(Int)= 0.10554461 Iteration 26 RMS(Cart)= 0.00000088 RMS(Int)= 0.10554462 Iteration 1 RMS(Cart)= 0.00421685 RMS(Int)= 0.00062167 Iteration 2 RMS(Cart)= 0.00011719 RMS(Int)= 0.00063005 Iteration 3 RMS(Cart)= 0.00000531 RMS(Int)= 0.00063056 Iteration 4 RMS(Cart)= 0.00000139 RMS(Int)= 0.00063059 Iteration 5 RMS(Cart)= 0.00000046 RMS(Int)= 0.00063059 ITry= 6 IFail=0 DXMaxC= 3.67D+00 DCOld= 4.34D+00 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.13056033 RMS(Int)= 0.43378294 Iteration 2 RMS(Cart)= 0.14772848 RMS(Int)= 0.32726458 Iteration 3 RMS(Cart)= 0.15710270 RMS(Int)= 0.22504898 Iteration 4 RMS(Cart)= 0.14713429 RMS(Int)= 0.13641800 Iteration 5 RMS(Cart)= 0.12777005 RMS(Int)= 0.07525864 Iteration 6 RMS(Cart)= 0.06265657 RMS(Int)= 0.06349153 Iteration 7 RMS(Cart)= 0.00878586 RMS(Int)= 0.06343204 Iteration 8 RMS(Cart)= 0.00069739 RMS(Int)= 0.06344197 Iteration 9 RMS(Cart)= 0.00018410 RMS(Int)= 0.06344366 Iteration 10 RMS(Cart)= 0.00002319 RMS(Int)= 0.06344401 Iteration 11 RMS(Cart)= 0.00000512 RMS(Int)= 0.06344407 Iteration 12 RMS(Cart)= 0.00000081 RMS(Int)= 0.06344408 Iteration 1 RMS(Cart)= 0.00391182 RMS(Int)= 0.00068914 Iteration 2 RMS(Cart)= 0.00016570 RMS(Int)= 0.00070304 Iteration 3 RMS(Cart)= 0.00000705 RMS(Int)= 0.00070423 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00070428 ITry= 7 IFail=0 DXMaxC= 2.92D+00 DCOld= 3.67D+00 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67835 -0.00617 -0.00070 0.06282 -0.05643 2.62192 R2 2.66876 0.00051 0.00070 0.10839 0.02903 2.69779 R3 2.75626 -0.00387 -0.00085 -0.13543 -0.07430 2.68196 R4 2.66874 0.00052 0.00072 0.10535 0.02789 2.69664 R5 2.75630 -0.00388 -0.00086 -0.14044 -0.07566 2.68063 R6 2.62999 0.00002 -0.00030 -0.07640 -0.01585 2.61414 R7 2.06044 0.00003 -0.00004 -0.00464 -0.00190 2.05854 R8 2.64309 0.00116 0.00030 0.09924 0.06942 2.71251 R9 2.05708 -0.00004 -0.00006 -0.00554 -0.00227 2.05481 R10 2.63003 0.00000 -0.00033 -0.07499 -0.01537 2.61466 R11 2.05709 -0.00004 -0.00007 -0.00538 -0.00222 2.05487 R12 2.06038 0.00004 -0.00001 -0.00179 -0.00073 2.05966 R13 2.68703 0.00077 -0.00082 -0.00171 -0.00150 2.68553 R14 2.68191 0.00275 0.00376 0.15439 0.06552 2.74742 R15 4.53534 -0.06541 0.00000 0.00000 0.00000 4.53534 R16 4.53535 -0.06541 0.00000 0.00000 0.00000 4.53535 R17 2.03639 -0.00003 0.00174 0.04338 0.01909 2.05548 R18 2.04044 0.00012 -0.00131 -0.02605 -0.01173 2.02872 R19 2.04046 0.00013 -0.00134 -0.02722 -0.01222 2.02824 R20 2.03643 -0.00004 0.00173 0.04205 0.01855 2.05498 A1 2.07091 0.00141 0.00015 0.00321 0.03529 2.10620 A2 2.19855 -0.00690 -0.00115 -0.14772 -0.25235 1.94621 A3 2.01372 0.00549 0.00099 0.14434 0.21497 2.22869 A4 2.07099 0.00140 0.00010 0.00224 0.03463 2.10562 A5 2.19850 -0.00689 -0.00115 -0.14584 -0.25123 1.94727 A6 2.01369 0.00549 0.00104 0.14343 0.21449 2.22818 A7 2.12553 -0.00134 -0.00026 -0.03708 -0.06611 2.05942 A8 2.07359 0.00083 0.00040 0.03679 0.01182 2.08540 A9 2.08407 0.00052 -0.00014 0.00027 0.00475 2.08882 A10 2.08668 -0.00006 0.00015 0.03460 0.01829 2.10497 A11 2.09889 -0.00008 -0.00041 -0.03867 -0.02217 2.07673 A12 2.09761 0.00014 0.00026 0.00363 -0.00335 2.09426 A13 2.08674 -0.00007 0.00012 0.03252 0.01739 2.10412 A14 2.09756 0.00015 0.00029 0.00473 -0.00289 2.09466 A15 2.09889 -0.00008 -0.00041 -0.03769 -0.02177 2.07712 A16 2.12552 -0.00134 -0.00026 -0.03801 -0.06650 2.05901 A17 2.07364 0.00082 0.00037 0.03636 0.01167 2.08531 A18 2.08403 0.00052 -0.00011 0.00161 0.00535 2.08938 A19 2.18947 0.00281 0.00718 0.17978 0.14364 2.33312 A20 1.88248 -0.00099 0.02782 1.22152 0.52043 2.40291 A21 1.88209 -0.00099 0.02831 1.23090 0.52430 2.40638 A22 1.96769 -0.00503 -0.03197 -1.23292 -0.58575 1.38195 A23 1.96881 -0.00505 -0.03292 -1.26307 -0.59486 1.37396 A24 1.42097 0.01275 -0.00199 -0.21931 -0.35963 1.06134 A25 1.79716 0.00047 0.00478 -0.04028 -0.17859 1.61858 A26 2.06574 -0.00006 -0.00507 -0.02746 -0.06298 2.00276 A27 2.04327 0.00002 0.00459 0.14139 0.10194 2.14521 A28 1.73572 -0.00081 -0.01876 -0.70376 -0.32328 1.41244 A29 1.72382 0.00021 0.01148 0.48527 0.32771 2.05152 A30 2.00650 0.00012 0.00186 0.04654 0.03387 2.04037 A31 1.79716 0.00047 0.00479 -0.03980 -0.17811 1.61906 A32 2.04324 0.00002 0.00461 0.14168 0.10168 2.14492 A33 2.06583 -0.00006 -0.00514 -0.03167 -0.06504 2.00079 A34 1.72390 0.00021 0.01155 0.48454 0.32734 2.05124 A35 1.73589 -0.00081 -0.01902 -0.70928 -0.32638 1.40952 A36 2.00627 0.00012 0.00202 0.05421 0.03732 2.04359 D1 -0.00008 0.00000 0.00005 0.00221 0.00086 0.00078 D2 -3.13786 0.00024 0.00163 0.05636 0.06176 -3.07609 D3 3.13758 -0.00024 -0.00150 -0.05030 -0.05952 3.07806 D4 -0.00020 0.00000 0.00008 0.00385 0.00139 0.00119 D5 -0.00367 -0.00016 0.00049 -0.39502 -0.17169 -0.17536 D6 3.13796 0.00000 0.00050 0.44195 0.16175 -2.98348 D7 3.14144 0.00008 0.00189 -0.34736 -0.09958 3.04186 D8 -0.00011 0.00024 0.00189 0.48961 0.23386 0.23375 D9 -0.10906 0.00013 0.04591 -2.60228 -0.86370 -0.97276 D10 1.78300 -0.00057 0.02425 -3.49305 -1.33735 0.44565 D11 -1.97760 -0.00041 0.02720 -3.21228 -1.18763 3.11795 D12 3.02872 -0.00011 0.04441 -2.65353 -0.92979 2.09893 D13 -1.36241 -0.00081 0.02275 -3.54431 -1.40344 -2.76585 D14 1.16018 -0.00065 0.02570 -3.26354 -1.25372 -0.09355 D15 0.00377 0.00016 -0.00055 0.39246 0.17071 0.17449 D16 -3.13785 0.00000 -0.00056 -0.44480 -0.16302 2.98231 D17 -3.14124 -0.00008 -0.00198 0.34336 0.09808 -3.04316 D18 0.00032 -0.00024 -0.00199 -0.49390 -0.23565 -0.23533 D19 0.10931 -0.00014 -0.04602 2.59736 0.86179 0.97110 D20 1.97794 0.00040 -0.02720 3.20691 1.18552 -3.11972 D21 -1.78300 0.00057 -0.02401 3.49641 1.33864 -0.44436 D22 -3.02858 0.00011 -0.04448 2.65020 0.92843 -2.10014 D23 -1.15994 0.00064 -0.02566 3.25975 1.25216 0.09222 D24 1.36230 0.00081 -0.02248 3.54925 1.40529 2.76759 D25 -0.00374 -0.00016 0.00052 -0.39793 -0.17130 -0.17505 D26 3.13639 -0.00013 0.00213 -0.74537 -0.29880 2.83760 D27 3.13789 0.00000 0.00053 0.44423 0.16310 -2.98220 D28 -0.00517 0.00004 0.00215 0.09679 0.03561 0.03044 D29 -0.00005 0.00000 0.00002 0.00162 0.00059 0.00054 D30 3.14010 0.00003 0.00164 -0.34679 -0.12862 3.01148 D31 -3.14018 -0.00003 -0.00159 0.34883 0.12937 -3.01081 D32 -0.00004 0.00000 0.00002 0.00043 0.00017 0.00013 D33 0.00377 0.00016 -0.00053 0.39663 0.17075 0.17452 D34 -3.13786 0.00000 -0.00054 -0.44520 -0.16349 2.98183 D35 -3.13637 0.00013 -0.00215 0.74527 0.29865 -2.83772 D36 0.00518 -0.00004 -0.00215 -0.09656 -0.03559 -0.03040 D37 -1.73469 -0.00165 -0.07729 1.62716 0.55780 -1.17689 D38 2.41620 -0.00144 -0.06650 1.93577 0.68937 3.10557 D39 0.36901 -0.00141 -0.06636 1.94015 0.71735 1.08637 D40 2.05751 0.00060 -0.08390 1.32409 0.49101 2.54852 D41 -0.07478 0.00081 -0.07311 1.63270 0.62257 0.54779 D42 -2.12197 0.00084 -0.07297 1.63708 0.65056 -1.47141 D43 0.11657 0.00109 -0.04908 2.78026 0.98275 1.09932 D44 -2.01572 0.00130 -0.03828 3.08888 1.11432 -0.90140 D45 2.22027 0.00133 -0.03814 3.09325 1.14230 -2.92061 D46 1.73505 0.00166 0.07679 -1.63632 -0.56226 1.17279 D47 -0.36866 0.00142 0.06579 -1.94953 -0.72166 -1.09032 D48 -2.41568 0.00145 0.06582 -1.95155 -0.69600 -3.11168 D49 -2.05637 -0.00063 0.08288 -1.35447 -0.50525 -2.56162 D50 2.12310 -0.00086 0.07188 -1.66768 -0.66465 1.45845 D51 0.07608 -0.00084 0.07191 -1.66970 -0.63899 -0.56290 D52 -0.11664 -0.00108 0.04911 -2.77891 -0.98226 -1.09890 D53 -2.22036 -0.00132 0.03811 -3.09212 -1.14166 2.92117 D54 2.01581 -0.00130 0.03814 -3.09414 -1.11600 0.89981 Item Value Threshold Converged? Maximum Force 0.002747 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 2.919795 0.001800 NO RMS Displacement 0.709999 0.001200 NO Predicted change in Energy=-2.207599D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832691 0.693744 -0.246093 2 6 0 -0.831972 -0.693718 -0.246707 3 6 0 -1.959581 -1.421837 0.237718 4 6 0 -3.120252 -0.718577 0.505865 5 6 0 -3.121189 0.716821 0.507374 6 6 0 -1.960770 1.421291 0.239893 7 1 0 -2.003799 -2.500580 0.092784 8 1 0 -4.057289 -1.262835 0.595825 9 1 0 -4.058735 1.260061 0.598583 10 1 0 -2.005061 2.500838 0.096542 11 16 0 1.643142 0.001161 0.974629 12 8 0 1.783986 0.004948 2.388750 13 8 0 2.589915 -0.010213 -0.128657 14 6 0 0.410807 1.214950 -0.689122 15 1 0 0.975128 0.553243 -1.342428 16 1 0 0.603113 2.267220 -0.780002 17 6 0 0.411453 -1.214394 -0.688314 18 1 0 0.604094 -2.266457 -0.777893 19 1 0 0.975414 -0.550513 -1.339276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387462 0.000000 3 C 2.445330 1.426999 0.000000 4 C 2.791599 2.408984 1.383341 0.000000 5 C 2.409454 2.792628 2.448653 1.435399 0.000000 6 C 1.427609 2.446267 2.843128 2.448300 1.383617 7 H 3.419070 2.180180 1.089334 2.143044 3.431052 8 H 3.864591 3.381778 2.133987 1.087359 2.191608 9 H 3.382537 3.865716 3.424799 2.191884 1.087392 10 H 2.181156 3.420401 3.925478 3.431593 2.144118 11 S 2.845976 2.846174 3.943041 4.840215 4.840387 12 O 3.776750 3.778492 4.547191 5.302857 5.301611 13 O 3.496223 3.491479 4.777533 5.788817 5.792221 14 C 1.419231 2.320182 3.664753 4.199393 3.762278 15 H 2.118938 2.453799 3.874315 4.669673 4.497593 16 H 2.196000 3.333321 4.605681 4.942862 4.234560 17 C 2.320440 1.418530 2.553893 3.760962 4.199859 18 H 3.333160 2.194984 2.883970 4.232578 4.942630 19 H 2.452033 2.116804 3.443880 4.495249 4.668876 6 7 8 9 10 6 C 0.000000 7 H 3.924865 0.000000 8 H 3.424414 2.449875 0.000000 9 H 2.134505 4.315208 2.522898 0.000000 10 H 1.089924 5.001420 4.315804 2.451357 0.000000 11 S 3.942687 4.509605 5.851162 5.851294 4.508747 12 O 4.543876 5.088855 6.240381 6.238381 5.083362 13 O 4.784743 5.230026 6.802886 6.807865 5.241173 14 C 2.555391 4.499652 5.268244 4.651562 2.847314 15 H 3.446265 4.501075 5.690359 5.441222 3.839959 16 H 2.886049 5.503605 6.006125 4.964644 2.761427 17 C 3.665493 2.845668 4.649840 5.268929 4.500943 18 H 4.605855 2.759347 4.962142 6.006080 5.504492 19 H 3.873365 3.837873 5.438761 5.690003 4.500616 11 12 13 14 15 11 S 0.000000 12 O 1.421122 0.000000 13 O 1.453874 2.643310 0.000000 14 C 2.400000 3.580925 2.561964 0.000000 15 H 2.473821 3.857015 2.097203 1.087714 0.000000 16 H 3.048837 4.068578 3.091656 1.073551 1.841856 17 C 2.400003 3.583150 2.551268 2.429344 1.967266 18 H 3.048450 4.071739 3.075001 3.487898 2.899495 19 H 2.470701 3.854932 2.089052 1.964265 1.103760 16 17 18 19 16 H 0.000000 17 C 3.488091 0.000000 18 H 4.533677 1.073299 0.000000 19 H 2.896724 1.087448 1.843229 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 -0.730401 -0.688924 0.507224 2 6 0 -0.729344 0.698477 0.494186 3 6 0 -1.803048 1.420998 -0.107020 4 6 0 -2.931549 0.714322 -0.482158 5 6 0 -2.932748 -0.721021 -0.469560 6 6 0 -1.804841 -1.422013 -0.081188 7 1 0 -1.861130 2.501088 0.022131 8 1 0 -3.854859 1.257016 -0.670123 9 1 0 -3.856756 -1.265785 -0.648064 10 1 0 -1.863465 -2.500124 0.067722 11 16 0 1.854641 -0.006705 -0.468336 12 8 0 2.135249 -0.024348 -1.861368 13 8 0 2.687148 0.016213 0.723366 14 6 0 0.462791 -1.204870 1.076706 15 1 0 0.959622 -0.536357 1.776257 16 1 0 0.644814 -2.256059 1.196637 17 6 0 0.464219 1.224347 1.051944 18 1 0 0.647316 2.277376 1.149807 19 1 0 0.960540 0.567313 1.762235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9901452 0.6653716 0.6522415 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 338.4193239807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_CHELE_MINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.005619 -0.014251 0.000200 Ang= 1.76 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) = 0.843124174415E-01 A.U. after 20 cycles NFock= 19 Conv=0.39D-08 -V/T= 1.0025 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 0.047531329 0.073088695 -0.005495854 2 6 0.047310344 -0.072577401 -0.005228707 3 6 -0.035752684 0.003216142 -0.012031347 4 6 0.016511625 -0.015633955 -0.005396343 5 6 0.016903733 0.015803840 -0.005527949 6 6 -0.035470766 -0.003372478 -0.012218048 7 1 0.004552654 -0.000664510 0.007848018 8 1 -0.001198875 0.002136913 0.006985856 9 1 -0.001136650 -0.002167370 0.006979857 10 1 0.004549320 0.000288889 0.007880506 11 16 0.017526004 -0.000200820 -0.015264010 12 8 -0.000360292 0.000006838 -0.008323528 13 8 0.008868708 0.000321364 0.031525254 14 6 -0.065937822 0.046312463 0.016478890 15 1 0.017459637 0.047661360 -0.017823980 16 1 0.003390471 -0.000260303 0.005781217 17 6 -0.065972393 -0.046323209 0.016231010 18 1 0.003528132 0.000157412 0.005679959 19 1 0.017697524 -0.047793870 -0.018080801 ------------------------------------------------------------------- Cartesian Forces: Max 0.073088695 RMS 0.026662382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112782109 RMS 0.022624606 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 5 DE= 4.15D-02 DEPred=-2.21D-02 R=-1.88D+00 Trust test=-1.88D+00 RLast= 5.50D+00 DXMaxT set to 3.57D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.39909. Iteration 1 RMS(Cart)= 0.17564426 RMS(Int)= 0.10105488 Iteration 2 RMS(Cart)= 0.12653829 RMS(Int)= 0.02682566 Iteration 3 RMS(Cart)= 0.02571182 RMS(Int)= 0.01551665 Iteration 4 RMS(Cart)= 0.00067060 RMS(Int)= 0.01550225 Iteration 5 RMS(Cart)= 0.00000584 RMS(Int)= 0.01550225 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.01550225 Iteration 1 RMS(Cart)= 0.00094493 RMS(Int)= 0.00017108 Iteration 2 RMS(Cart)= 0.00004648 RMS(Int)= 0.00017503 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00017542 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00017544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62192 0.11278 0.02275 0.00000 0.03966 2.66159 R2 2.69779 0.01285 -0.01110 0.00000 -0.00778 2.69001 R3 2.68196 -0.01742 0.02906 0.00000 0.03419 2.71615 R4 2.69664 0.01352 -0.01066 0.00000 -0.00735 2.68928 R5 2.68063 -0.01687 0.02959 0.00000 0.03456 2.71520 R6 2.61414 -0.01588 0.00600 0.00000 0.00261 2.61675 R7 2.05854 -0.00057 0.00073 0.00000 0.00073 2.05928 R8 2.71251 0.00712 -0.02729 0.00000 -0.03403 2.67849 R9 2.05481 0.00054 0.00088 0.00000 0.00088 2.05569 R10 2.61466 -0.01616 0.00581 0.00000 0.00243 2.61709 R11 2.05487 0.00048 0.00086 0.00000 0.00086 2.05573 R12 2.05966 -0.00094 0.00028 0.00000 0.00028 2.05994 R13 2.68553 -0.00832 0.00052 0.00000 0.00052 2.68605 R14 2.74742 -0.01815 -0.02521 0.00000 -0.02521 2.72221 R15 4.53534 0.03835 0.00000 0.00000 0.00000 4.53534 R16 4.53535 0.03874 0.00000 0.00000 0.00000 4.53535 R17 2.05548 -0.00923 -0.00729 0.00000 -0.00729 2.04820 R18 2.02872 -0.00014 0.00445 0.00000 0.00445 2.03317 R19 2.02824 0.00000 0.00464 0.00000 0.00464 2.03289 R20 2.05498 -0.00918 -0.00708 0.00000 -0.00708 2.04790 A1 2.10620 -0.01934 -0.01407 0.00000 -0.02163 2.08456 A2 1.94621 0.03937 0.10010 0.00000 0.14409 2.09030 A3 2.22869 -0.02068 -0.08520 0.00000 -0.12088 2.10781 A4 2.10562 -0.01920 -0.01381 0.00000 -0.02132 2.08430 A5 1.94727 0.03887 0.09966 0.00000 0.14354 2.09081 A6 2.22818 -0.02032 -0.08501 0.00000 -0.12062 2.10756 A7 2.05942 0.00923 0.02622 0.00000 0.03828 2.09770 A8 2.08540 -0.00565 -0.00455 0.00000 -0.00421 2.08119 A9 2.08882 -0.00033 -0.00192 0.00000 -0.00263 2.08619 A10 2.10497 0.01010 -0.00715 0.00000 -0.00828 2.09669 A11 2.07673 -0.00141 0.00866 0.00000 0.01004 2.08676 A12 2.09426 -0.00781 0.00138 0.00000 0.00257 2.09683 A13 2.10412 0.01034 -0.00680 0.00000 -0.00793 2.09620 A14 2.09466 -0.00791 0.00120 0.00000 0.00240 2.09706 A15 2.07712 -0.00155 0.00850 0.00000 0.00988 2.08700 A16 2.05901 0.00947 0.02638 0.00000 0.03844 2.09746 A17 2.08531 -0.00577 -0.00449 0.00000 -0.00417 2.08114 A18 2.08938 -0.00044 -0.00215 0.00000 -0.00287 2.08650 A19 2.33312 -0.01056 -0.05605 0.00000 -0.07160 2.26152 A20 2.40291 -0.04808 -0.20046 0.00000 -0.21114 2.19177 A21 2.40638 -0.04788 -0.20192 0.00000 -0.21245 2.19393 A22 1.38195 0.04789 0.22614 0.00000 0.25050 1.63245 A23 1.37396 0.04751 0.22957 0.00000 0.25299 1.62695 A24 1.06134 0.06553 0.14260 0.00000 0.20281 1.26416 A25 1.61858 -0.05537 0.07163 0.00000 0.12399 1.74256 A26 2.00276 0.00620 0.02457 0.00000 0.03572 2.03847 A27 2.14521 0.02085 -0.03975 0.00000 -0.04991 2.09530 A28 1.41244 0.01918 0.12459 0.00000 0.12701 1.53945 A29 2.05152 0.02722 -0.12786 0.00000 -0.16083 1.89070 A30 2.04037 -0.02253 -0.01319 0.00000 -0.01752 2.02285 A31 1.61906 -0.05548 0.07144 0.00000 0.12373 1.74279 A32 2.14492 0.02097 -0.03964 0.00000 -0.04968 2.09524 A33 2.00079 0.00611 0.02537 0.00000 0.03660 2.03739 A34 2.05124 0.02721 -0.12771 0.00000 -0.16067 1.89058 A35 1.40952 0.01927 0.12579 0.00000 0.12842 1.53793 A36 2.04359 -0.02263 -0.01452 0.00000 -0.01893 2.02466 D1 0.00078 -0.00002 -0.00033 0.00000 -0.00031 0.00047 D2 -3.07609 0.01058 -0.02446 0.00000 -0.03066 -3.10676 D3 3.07806 -0.01069 0.02360 0.00000 0.02986 3.10792 D4 0.00119 -0.00008 -0.00053 0.00000 -0.00049 0.00070 D5 -0.17536 0.00303 0.06700 0.00000 0.07079 -0.10457 D6 -2.98348 -0.00754 -0.06261 0.00000 -0.05860 -3.04208 D7 3.04186 0.01319 0.03838 0.00000 0.02964 3.07151 D8 0.23375 0.00262 -0.09123 0.00000 -0.09975 0.13400 D9 -0.97276 0.02137 0.33884 0.00000 0.31269 -0.66006 D10 0.44565 0.01694 0.52250 0.00000 0.51709 0.96274 D11 3.11795 0.02105 0.46404 0.00000 0.44609 -2.71914 D12 2.09893 0.01009 0.36505 0.00000 0.34800 2.44693 D13 -2.76585 0.00566 0.54871 0.00000 0.55240 -2.21345 D14 -0.09355 0.00977 0.49025 0.00000 0.48141 0.38786 D15 0.17449 -0.00302 -0.06663 0.00000 -0.07045 0.10404 D16 2.98231 0.00756 0.06310 0.00000 0.05910 3.04141 D17 -3.04316 -0.01313 -0.03780 0.00000 -0.02910 -3.07226 D18 -0.23533 -0.00255 0.09192 0.00000 0.10045 -0.13489 D19 0.97110 -0.02129 -0.33810 0.00000 -0.31195 0.65914 D20 -3.11972 -0.02099 -0.46321 0.00000 -0.44526 2.71820 D21 -0.44436 -0.01702 -0.52299 0.00000 -0.51747 -0.96183 D22 -2.10014 -0.01006 -0.36452 0.00000 -0.34747 -2.44761 D23 0.09222 -0.00977 -0.48963 0.00000 -0.48077 -0.38855 D24 2.76759 -0.00579 -0.54941 0.00000 -0.55299 2.21460 D25 -0.17505 -0.00003 0.06684 0.00000 0.06987 -0.10518 D26 2.83760 0.00713 0.11636 0.00000 0.11714 2.95473 D27 -2.98220 -0.00959 -0.06313 0.00000 -0.05977 -3.04197 D28 0.03044 -0.00242 -0.01362 0.00000 -0.01250 0.01794 D29 0.00054 0.00000 -0.00023 0.00000 -0.00021 0.00034 D30 3.01148 0.00775 0.04997 0.00000 0.04803 3.05951 D31 -3.01081 -0.00772 -0.05026 0.00000 -0.04829 -3.05910 D32 0.00013 0.00003 -0.00006 0.00000 -0.00006 0.00007 D33 0.17452 0.00009 -0.06662 0.00000 -0.06964 0.10487 D34 2.98183 0.00964 0.06329 0.00000 0.05992 3.04176 D35 -2.83772 -0.00710 -0.11630 0.00000 -0.11705 -2.95478 D36 -0.03040 0.00245 0.01361 0.00000 0.01251 -0.01789 D37 -1.17689 -0.00303 -0.22337 0.00000 -0.22805 -1.40494 D38 3.10557 -0.01743 -0.27374 0.00000 -0.26750 2.83807 D39 1.08637 -0.00360 -0.28487 0.00000 -0.28586 0.80051 D40 2.54852 -0.00038 -0.19843 0.00000 -0.21836 2.33016 D41 0.54779 -0.01478 -0.24881 0.00000 -0.25781 0.28998 D42 -1.47141 -0.00096 -0.25993 0.00000 -0.27617 -1.74758 D43 1.09932 -0.02114 -0.38595 0.00000 -0.37940 0.71991 D44 -0.90140 -0.03555 -0.43632 0.00000 -0.41886 -1.32026 D45 -2.92061 -0.02172 -0.44745 0.00000 -0.43721 2.92536 D46 1.17279 0.00300 0.22507 0.00000 0.22985 1.40264 D47 -1.09032 0.00349 0.28650 0.00000 0.28751 -0.80281 D48 -3.11168 0.01748 0.27626 0.00000 0.26994 -2.84173 D49 -2.56162 0.00067 0.20391 0.00000 0.22417 -2.33745 D50 1.45845 0.00116 0.26534 0.00000 0.28184 1.74029 D51 -0.56290 0.01516 0.25511 0.00000 0.26427 -0.29863 D52 -1.09890 0.02109 0.38576 0.00000 0.37920 -0.71970 D53 2.92117 0.02158 0.44720 0.00000 0.43687 -2.92515 D54 0.89981 0.03558 0.43696 0.00000 0.41930 1.31911 Item Value Threshold Converged? Maximum Force 0.109211 0.000450 NO RMS Force 0.022195 0.000300 NO Maximum Displacement 1.290176 0.001800 NO RMS Displacement 0.306865 0.001200 NO Predicted change in Energy=-1.354818D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834703 0.704080 -0.170989 2 6 0 -0.834236 -0.704371 -0.171100 3 6 0 -2.029953 -1.403864 0.154791 4 6 0 -3.212240 -0.709414 0.348170 5 6 0 -3.212921 0.707979 0.348823 6 6 0 -2.030874 1.403247 0.155607 7 1 0 -2.053594 -2.489430 0.062682 8 1 0 -4.149742 -1.256106 0.422865 9 1 0 -4.150835 1.253929 0.424083 10 1 0 -2.054753 2.489214 0.064156 11 16 0 1.962576 0.000602 0.656938 12 8 0 2.235929 0.003150 2.051798 13 8 0 2.875683 -0.006298 -0.457208 14 6 0 0.379209 1.418058 -0.458306 15 1 0 0.876152 1.181094 -1.391925 16 1 0 0.511613 2.422896 -0.097270 17 6 0 0.379566 -1.417896 -0.457492 18 1 0 0.512154 -2.422274 -0.095694 19 1 0 0.876681 -1.179442 -1.390459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408451 0.000000 3 C 2.445033 1.423108 0.000000 4 C 2.814280 2.434044 1.384723 0.000000 5 C 2.434366 2.814817 2.428362 1.417393 0.000000 6 C 1.423491 2.445555 2.807112 2.428177 1.384906 7 H 3.426194 2.174379 1.089723 2.142994 3.413113 8 H 3.896726 3.413178 2.141774 1.087824 2.177325 9 H 3.413675 3.897308 3.410941 2.177485 1.087846 10 H 2.174976 3.426951 3.894212 3.413453 2.143639 11 S 3.000853 3.000799 4.262038 5.232417 5.232694 12 O 3.854980 3.855876 4.876072 5.752621 5.752119 13 O 3.788605 3.785850 5.137412 6.181085 6.183120 14 C 1.437323 2.461634 3.760744 4.251476 3.749542 15 H 2.155285 2.823264 4.185665 4.828758 4.469291 16 H 2.184566 3.405372 4.600781 4.886396 4.124572 17 C 2.461568 1.436821 2.486136 3.748614 4.251523 18 H 3.404965 2.183951 2.749948 4.123351 4.885925 19 H 2.821985 2.154011 3.299498 4.468001 4.828281 6 7 8 9 10 6 C 0.000000 7 H 3.893853 0.000000 8 H 3.410746 2.458588 0.000000 9 H 2.142104 4.306015 2.510036 0.000000 10 H 1.090073 4.978645 4.306399 2.459479 0.000000 11 S 4.262205 4.762670 6.244561 6.244906 4.762721 12 O 4.874569 5.345049 6.709392 6.708551 5.342396 13 O 5.141660 5.543825 7.189794 7.192830 5.550550 14 C 2.487089 4.632323 5.332824 4.618100 2.710077 15 H 3.300760 4.916507 5.873076 5.345446 3.524423 16 H 2.750977 5.544079 5.961025 4.834947 2.572293 17 C 3.760979 2.709065 4.616907 5.332950 4.632876 18 H 4.600518 2.571508 4.833438 5.960546 5.544122 19 H 4.185031 3.523379 5.344057 5.872800 4.916121 11 12 13 14 15 11 S 0.000000 12 O 1.421395 0.000000 13 O 1.440532 2.589302 0.000000 14 C 2.400000 3.427827 2.874226 0.000000 15 H 2.602253 3.885328 2.506336 1.083859 0.000000 16 H 2.922607 3.667006 3.408719 1.075908 1.830599 17 C 2.400003 3.429577 2.867614 2.835954 2.806156 18 H 2.922415 3.669579 3.399103 3.859704 3.846683 19 H 2.600675 3.885256 2.498647 2.804174 2.360536 16 17 18 19 16 H 0.000000 17 C 3.859907 0.000000 18 H 4.845170 1.075757 0.000000 19 H 3.844795 1.083703 1.831373 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 -0.795245 -0.703646 0.343017 2 6 0 -0.794607 0.704803 0.340447 3 6 0 -1.964974 1.403659 -0.068304 4 6 0 -3.131239 0.708831 -0.341248 5 6 0 -3.132054 -0.708561 -0.339216 6 6 0 -1.966195 -1.403449 -0.063775 7 1 0 -1.994758 2.489401 0.019869 8 1 0 -4.061308 1.255373 -0.481334 9 1 0 -4.062635 -1.254660 -0.477791 10 1 0 -1.996449 -2.489237 0.027908 11 16 0 2.052467 -0.001753 -0.291801 12 8 0 2.421162 -0.006992 -1.664536 13 8 0 2.886739 0.007303 0.882525 14 6 0 0.395926 -1.417061 0.714565 15 1 0 0.827472 -1.178293 1.679711 16 1 0 0.552733 -2.422594 0.365432 17 6 0 0.396700 1.418886 0.708315 18 1 0 0.553999 2.422564 0.354566 19 1 0 0.828402 1.182235 1.673738 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1653580 0.6050872 0.5606507 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 332.3914177256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_CHELE_MINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.001411 -0.005885 0.000082 Ang= 0.69 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.004092 0.010090 -0.000114 Ang= -1.25 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) = 0.284264821374E-01 A.U. after 19 cycles NFock= 18 Conv=0.25D-08 -V/T= 1.0008 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 0.033366189 0.031579777 -0.004772503 2 6 0.033236351 -0.031183742 -0.004660816 3 6 -0.022538275 0.002143354 -0.002557301 4 6 0.011309699 -0.013765167 -0.002741196 5 6 0.011551147 0.013882927 -0.002805774 6 6 -0.022337691 -0.002249438 -0.002636969 7 1 0.002374303 -0.000209069 0.004760953 8 1 -0.001015605 0.001199037 0.003517414 9 1 -0.000973628 -0.001214150 0.003515961 10 1 0.002370745 -0.000011110 0.004771475 11 16 -0.034347813 -0.000210065 -0.044189911 12 8 -0.001776949 0.000026112 -0.003562137 13 8 0.000856791 0.000213942 0.016020962 14 6 -0.013298291 -0.023366810 0.015227640 15 1 0.006821492 -0.000262956 0.003481887 16 1 0.000297794 0.000294462 -0.000938806 17 6 -0.013190915 0.023382929 0.015206276 18 1 0.000362117 -0.000379336 -0.000995930 19 1 0.006932538 0.000129301 0.003358774 ------------------------------------------------------------------- Cartesian Forces: Max 0.044189911 RMS 0.014167269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026644022 RMS 0.006646708 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 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00043 0.00961 0.01479 0.01724 0.02028 Eigenvalues --- 0.02095 0.02106 0.02145 0.02164 0.02177 Eigenvalues --- 0.02832 0.03868 0.04463 0.04629 0.05727 Eigenvalues --- 0.06396 0.06858 0.07929 0.08178 0.08638 Eigenvalues --- 0.09927 0.14688 0.15673 0.15770 0.15943 Eigenvalues --- 0.16699 0.21904 0.22017 0.22653 0.23072 Eigenvalues --- 0.24548 0.34581 0.34774 0.34780 0.34990 Eigenvalues --- 0.34994 0.36085 0.36126 0.36127 0.36133 Eigenvalues --- 0.36696 0.40724 0.43120 0.44074 0.45795 Eigenvalues --- 0.46131 0.66014 1.08943 1.134891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.26738365D-03 EMin= 4.25927720D-04 Quartic linear search produced a step of 0.01072. Iteration 1 RMS(Cart)= 0.05832706 RMS(Int)= 0.00178048 Iteration 2 RMS(Cart)= 0.00212980 RMS(Int)= 0.00042255 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00042255 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042255 Iteration 1 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66159 0.02134 -0.00019 0.02452 0.02413 2.68571 R2 2.69001 0.00962 0.00021 0.01404 0.01418 2.70419 R3 2.71615 -0.02664 -0.00041 -0.03408 -0.03453 2.68162 R4 2.68928 0.01005 0.00021 0.01434 0.01448 2.70377 R5 2.71520 -0.02622 -0.00042 -0.03377 -0.03423 2.68097 R6 2.61675 -0.01087 -0.00013 -0.01228 -0.01235 2.60440 R7 2.05928 -0.00025 -0.00001 -0.00033 -0.00034 2.05894 R8 2.67849 0.00832 0.00037 0.01024 0.01075 2.68924 R9 2.05569 0.00051 -0.00001 0.00030 0.00028 2.05597 R10 2.61709 -0.01106 -0.00013 -0.01245 -0.01251 2.60458 R11 2.05573 0.00047 -0.00001 0.00025 0.00024 2.05597 R12 2.05994 -0.00046 0.00000 -0.00045 -0.00046 2.05948 R13 2.68605 -0.00384 -0.00001 -0.00092 -0.00093 2.68512 R14 2.72221 -0.01185 0.00041 0.00196 0.00236 2.72457 R15 4.53534 -0.02556 0.00000 0.00000 0.00000 4.53534 R16 4.53535 -0.02544 0.00000 0.00000 0.00000 4.53535 R17 2.04820 0.00019 0.00012 0.00163 0.00175 2.04994 R18 2.03317 0.00000 -0.00007 -0.00070 -0.00077 2.03240 R19 2.03289 0.00006 -0.00007 -0.00067 -0.00074 2.03214 R20 2.04790 0.00032 0.00011 0.00171 0.00182 2.04972 A1 2.08456 -0.00418 0.00015 -0.00484 -0.00450 2.08006 A2 2.09030 0.00248 -0.00114 -0.00242 -0.00494 2.08536 A3 2.10781 0.00163 0.00099 0.00610 0.00759 2.11541 A4 2.08430 -0.00417 0.00014 -0.00488 -0.00454 2.07975 A5 2.09081 0.00230 -0.00114 -0.00257 -0.00508 2.08573 A6 2.10756 0.00181 0.00099 0.00628 0.00777 2.11532 A7 2.09770 0.00114 -0.00029 0.00179 0.00113 2.09883 A8 2.08119 -0.00144 0.00008 0.00155 0.00122 2.08241 A9 2.08619 0.00124 0.00002 0.00541 0.00506 2.09125 A10 2.09669 0.00305 0.00010 0.00391 0.00410 2.10079 A11 2.08676 0.00046 -0.00012 0.00236 0.00200 2.08876 A12 2.09683 -0.00331 -0.00001 -0.00417 -0.00442 2.09241 A13 2.09620 0.00319 0.00010 0.00399 0.00417 2.10037 A14 2.09706 -0.00336 -0.00001 -0.00416 -0.00441 2.09266 A15 2.08700 0.00038 -0.00012 0.00229 0.00193 2.08893 A16 2.09746 0.00128 -0.00030 0.00189 0.00122 2.09868 A17 2.08114 -0.00151 0.00008 0.00148 0.00115 2.08228 A18 2.08650 0.00117 0.00003 0.00539 0.00504 2.09154 A19 2.26152 -0.00403 0.00074 -0.00496 -0.00388 2.25764 A20 2.19177 -0.00611 0.00312 0.02007 0.02325 2.21502 A21 2.19393 -0.00606 0.00315 0.02030 0.02351 2.21744 A22 1.63245 0.00708 -0.00339 -0.01781 -0.02147 1.61098 A23 1.62695 0.00713 -0.00345 -0.01780 -0.02151 1.60544 A24 1.26416 0.00997 -0.00166 -0.00572 -0.00911 1.25505 A25 1.74256 -0.00758 -0.00059 -0.02316 -0.02472 1.71784 A26 2.03847 0.00506 -0.00028 0.01879 0.01722 2.05569 A27 2.09530 -0.00001 0.00053 0.00574 0.00643 2.10174 A28 1.53945 -0.00182 -0.00199 -0.03959 -0.04112 1.49834 A29 1.89070 0.00353 0.00171 0.01572 0.01811 1.90881 A30 2.02285 -0.00165 0.00017 -0.00015 -0.00008 2.02278 A31 1.74279 -0.00765 -0.00059 -0.02317 -0.02473 1.71806 A32 2.09524 0.00008 0.00053 0.00576 0.00645 2.10170 A33 2.03739 0.00505 -0.00029 0.01890 0.01732 2.05471 A34 1.89058 0.00354 0.00171 0.01564 0.01801 1.90859 A35 1.53793 -0.00177 -0.00200 -0.03960 -0.04114 1.49679 A36 2.02466 -0.00175 0.00019 -0.00029 -0.00020 2.02446 D1 0.00047 -0.00001 0.00001 -0.00002 -0.00001 0.00046 D2 -3.10676 0.00220 0.00033 0.03853 0.03874 -3.06802 D3 3.10792 -0.00224 -0.00031 -0.03855 -0.03874 3.06918 D4 0.00070 -0.00003 0.00001 0.00000 0.00000 0.00071 D5 -0.10457 0.00184 -0.00104 0.01039 0.00925 -0.09532 D6 -3.04208 -0.00349 0.00105 -0.03903 -0.03804 -3.08012 D7 3.07151 0.00408 -0.00071 0.04949 0.04892 3.12043 D8 0.13400 -0.00126 0.00138 0.00008 0.00163 0.13563 D9 -0.66006 0.00131 -0.00575 -0.03376 -0.03897 -0.69903 D10 0.96274 -0.00366 -0.00849 -0.08697 -0.09566 0.86708 D11 -2.71914 0.00253 -0.00768 -0.03916 -0.04647 -2.76560 D12 2.44693 -0.00107 -0.00608 -0.07303 -0.07875 2.36818 D13 -2.21345 -0.00603 -0.00882 -0.12625 -0.13545 -2.34890 D14 0.38786 0.00016 -0.00801 -0.07844 -0.08625 0.30161 D15 0.10404 -0.00184 0.00103 -0.01040 -0.00927 0.09477 D16 3.04141 0.00350 -0.00106 0.03903 0.03804 3.07945 D17 -3.07226 -0.00406 0.00070 -0.04951 -0.04895 -3.12122 D18 -0.13489 0.00128 -0.00139 -0.00008 -0.00165 -0.13653 D19 0.65914 -0.00129 0.00574 0.03377 0.03897 0.69811 D20 2.71820 -0.00250 0.00767 0.03907 0.04636 2.76456 D21 -0.96183 0.00364 0.00850 0.08692 0.09563 -0.86620 D22 -2.44761 0.00107 0.00607 0.07306 0.07878 -2.36883 D23 -0.38855 -0.00015 0.00800 0.07836 0.08616 -0.30239 D24 2.21460 0.00600 0.00883 0.12622 0.13543 2.35004 D25 -0.10518 0.00142 -0.00105 0.00998 0.00889 -0.09629 D26 2.95473 0.00412 -0.00187 0.03914 0.03733 2.99206 D27 -3.04197 -0.00362 0.00106 -0.03914 -0.03821 -3.08018 D28 0.01794 -0.00092 0.00023 -0.00998 -0.00977 0.00817 D29 0.00034 0.00000 0.00000 -0.00005 -0.00005 0.00029 D30 3.05951 0.00290 -0.00083 0.02970 0.02886 3.08837 D31 -3.05910 -0.00289 0.00083 -0.02969 -0.02885 -3.08795 D32 0.00007 0.00001 0.00000 0.00006 0.00006 0.00013 D33 0.10487 -0.00140 0.00104 -0.00989 -0.00881 0.09607 D34 3.04176 0.00363 -0.00106 0.03921 0.03828 3.08004 D35 -2.95478 -0.00411 0.00187 -0.03917 -0.03735 -2.99212 D36 -0.01789 0.00093 -0.00023 0.00994 0.00974 -0.00815 D37 -1.40494 0.00201 0.00356 0.01487 0.01866 -1.38627 D38 2.83807 -0.00241 0.00449 0.00406 0.00814 2.84621 D39 0.80051 -0.00047 0.00459 0.01621 0.02082 0.82133 D40 2.33016 0.00630 0.00299 0.02422 0.02770 2.35786 D41 0.28998 0.00189 0.00392 0.01341 0.01718 0.30716 D42 -1.74758 0.00383 0.00402 0.02555 0.02986 -1.71772 D43 0.71991 0.00055 0.00630 0.03759 0.04381 0.76373 D44 -1.32026 -0.00387 0.00723 0.02678 0.03329 -1.28697 D45 2.92536 -0.00193 0.00733 0.03893 0.04596 2.97133 D46 1.40264 -0.00201 -0.00358 -0.01511 -0.01893 1.38371 D47 -0.80281 0.00039 -0.00461 -0.01643 -0.02106 -0.82387 D48 -2.84173 0.00241 -0.00453 -0.00413 -0.00825 -2.84998 D49 -2.33745 -0.00612 -0.00307 -0.02424 -0.02782 -2.36527 D50 1.74029 -0.00372 -0.00411 -0.02556 -0.02995 1.71034 D51 -0.29863 -0.00170 -0.00402 -0.01326 -0.01714 -0.31577 D52 -0.71970 -0.00052 -0.00630 -0.03758 -0.04380 -0.76350 D53 -2.92515 0.00189 -0.00733 -0.03890 -0.04593 -2.97108 D54 1.31911 0.00390 -0.00724 -0.02660 -0.03312 1.28599 Item Value Threshold Converged? Maximum Force 0.025543 0.000450 NO RMS Force 0.005686 0.000300 NO Maximum Displacement 0.235607 0.001800 NO RMS Displacement 0.058544 0.001200 NO Predicted change in Energy=-4.151907D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829763 0.710401 -0.234263 2 6 0 -0.829313 -0.710818 -0.234430 3 6 0 -2.023401 -1.408407 0.132489 4 6 0 -3.188335 -0.712224 0.372622 5 6 0 -3.188842 0.710859 0.373271 6 6 0 -2.024107 1.407643 0.133360 7 1 0 -2.044011 -2.496343 0.077081 8 1 0 -4.120879 -1.254739 0.513069 9 1 0 -4.121624 1.252808 0.514315 10 1 0 -2.044776 2.495904 0.078661 11 16 0 1.886367 0.000630 0.709425 12 8 0 2.111252 0.003330 2.112415 13 8 0 2.842469 -0.006230 -0.369722 14 6 0 0.373976 1.409205 -0.510654 15 1 0 0.937167 1.117750 -1.390780 16 1 0 0.498115 2.428164 -0.189704 17 6 0 0.374517 -1.409087 -0.510011 18 1 0 0.499021 -2.427622 -0.188312 19 1 0 0.937884 -1.116072 -1.389363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421219 0.000000 3 C 2.459395 1.430771 0.000000 4 C 2.820466 2.435878 1.378189 0.000000 5 C 2.436052 2.820965 2.430538 1.423083 0.000000 6 C 1.430996 2.459813 2.816049 2.430330 1.378286 7 H 3.443043 2.181888 1.089542 2.140071 3.418262 8 H 3.905346 3.418920 2.137258 1.087974 2.179865 9 H 3.419199 3.905862 3.410337 2.180013 1.087973 10 H 2.182245 3.443608 3.904740 3.418512 2.140576 11 S 2.961703 2.961745 4.195774 5.135581 5.135676 12 O 3.828370 3.829440 4.796714 5.623568 5.622829 13 O 3.743955 3.741220 5.088713 6.117197 6.119066 14 C 1.419052 2.453304 3.754995 4.239186 3.736668 15 H 2.150700 2.793073 4.179327 4.845427 4.505706 16 H 2.171625 3.408412 4.602295 4.875260 4.106060 17 C 2.453275 1.418708 2.482502 3.736118 4.239326 18 H 3.408074 2.171178 2.739402 4.105342 4.875015 19 H 2.791924 2.149671 3.342260 4.504816 4.845041 6 7 8 9 10 6 C 0.000000 7 H 3.904442 0.000000 8 H 3.410118 2.458668 0.000000 9 H 2.137446 4.308571 2.507547 0.000000 10 H 1.089831 4.992247 4.308855 2.459345 0.000000 11 S 4.195634 4.699213 6.140155 6.140193 4.698737 12 O 4.794783 5.259008 6.555921 6.554682 5.255630 13 O 5.092710 5.502544 7.129257 7.131990 5.508800 14 C 2.483055 4.630919 5.324315 4.613615 2.716352 15 H 3.343081 4.909553 5.902303 5.407310 3.598687 16 H 2.739971 5.548365 5.949182 4.818619 2.557910 17 C 3.755169 2.715895 4.612928 5.324492 4.631249 18 H 4.602055 2.557766 4.817787 5.948917 5.548268 19 H 4.178662 3.598237 5.406437 5.902051 4.908943 11 12 13 14 15 11 S 0.000000 12 O 1.420902 0.000000 13 O 1.441782 2.587619 0.000000 14 C 2.400000 3.446027 2.848995 0.000000 15 H 2.561209 3.859117 2.436404 1.084782 0.000000 16 H 2.937447 3.712382 3.384475 1.075498 1.830993 17 C 2.400003 3.447940 2.842265 2.818292 2.734453 18 H 2.937187 3.715126 3.374581 3.852374 3.769293 19 H 2.559601 3.859055 2.428758 2.732608 2.233822 16 17 18 19 16 H 0.000000 17 C 3.852579 0.000000 18 H 4.855786 1.075363 0.000000 19 H 3.767517 1.084666 1.831745 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 -0.776376 -0.709735 0.409951 2 6 0 -0.775775 0.711481 0.407053 3 6 0 -1.938167 1.408205 -0.051777 4 6 0 -3.081364 0.711439 -0.378922 5 6 0 -3.081985 -0.711642 -0.376504 6 6 0 -1.939131 -1.407840 -0.046559 7 1 0 -1.962836 2.496259 -0.000484 8 1 0 -4.000348 1.253598 -0.591573 9 1 0 -4.001285 -1.253946 -0.587404 10 1 0 -1.964054 -2.495980 0.008771 11 16 0 2.004144 -0.001886 -0.324450 12 8 0 2.335839 -0.007638 -1.706082 13 8 0 2.874773 0.007380 0.824747 14 6 0 0.402574 -1.407872 0.779262 15 1 0 0.896726 -1.114466 1.699305 16 1 0 0.550816 -2.427522 0.470987 17 6 0 0.403489 1.410412 0.772516 18 1 0 0.552387 2.428249 0.459078 19 1 0 0.897807 1.119347 1.693076 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1132531 0.6195127 0.5769919 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 333.3038022633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_CHELE_MINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000133 -0.003169 0.000008 Ang= 0.36 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) = 0.217304900878E-01 A.U. after 18 cycles NFock= 17 Conv=0.36D-08 -V/T= 1.0006 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 0.029610953 0.026273222 -0.004223960 2 6 0.029447107 -0.026004456 -0.004113704 3 6 -0.020966831 0.002845738 0.000393173 4 6 0.010408356 -0.014813403 -0.002525252 5 6 0.010570803 0.014878981 -0.002569966 6 6 -0.020830739 -0.002867564 0.000341898 7 1 0.002555794 0.000090658 0.003038947 8 1 -0.001180923 0.001366148 0.002622788 9 1 -0.001160703 -0.001378701 0.002619891 10 1 0.002543117 -0.000263265 0.003044928 11 16 -0.017349321 -0.000172390 -0.035442628 12 8 -0.001992412 0.000021102 -0.002642990 13 8 0.000151051 0.000201389 0.015379716 14 6 -0.018418147 -0.017284411 0.009850488 15 1 0.006520992 0.000760314 0.003216178 16 1 0.000917835 0.001094594 -0.000938023 17 6 -0.018404917 0.017307005 0.009843213 18 1 0.000972764 -0.001166435 -0.000995165 19 1 0.006605222 -0.000888525 0.003100467 ------------------------------------------------------------------- Cartesian Forces: Max 0.035442628 RMS 0.011957295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022490645 RMS 0.005423137 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= -6.70D-03 DEPred=-4.15D-03 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-01 DXNew= 6.0000D-01 1.1075D+00 Trust test= 1.61D+00 RLast= 3.69D-01 DXMaxT set to 6.00D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00061 0.00995 0.01517 0.01726 0.02020 Eigenvalues --- 0.02082 0.02145 0.02154 0.02161 0.02317 Eigenvalues --- 0.02434 0.02777 0.04116 0.04436 0.05611 Eigenvalues --- 0.05642 0.06264 0.07456 0.08018 0.08386 Eigenvalues --- 0.09813 0.11257 0.15743 0.15805 0.15895 Eigenvalues --- 0.15976 0.20872 0.21590 0.21966 0.22773 Eigenvalues --- 0.24448 0.29061 0.34490 0.34775 0.34781 Eigenvalues --- 0.34990 0.35004 0.36089 0.36127 0.36127 Eigenvalues --- 0.36252 0.37418 0.40736 0.43269 0.44706 Eigenvalues --- 0.45811 0.46393 1.08499 1.103391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.85543581D-02 EMin= 6.07775468D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14833797 RMS(Int)= 0.01376128 Iteration 2 RMS(Cart)= 0.01658351 RMS(Int)= 0.00341223 Iteration 3 RMS(Cart)= 0.00014232 RMS(Int)= 0.00341049 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00341049 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00341049 Iteration 1 RMS(Cart)= 0.00025441 RMS(Int)= 0.00005115 Iteration 2 RMS(Cart)= 0.00001549 RMS(Int)= 0.00005259 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00005277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68571 0.01804 0.04826 0.08655 0.13787 2.82358 R2 2.70419 0.00912 0.02837 0.04577 0.07431 2.77850 R3 2.68162 -0.02249 -0.06906 -0.09551 -0.16315 2.51847 R4 2.70377 0.00938 0.02896 0.04619 0.07532 2.77909 R5 2.68097 -0.02219 -0.06846 -0.09478 -0.16178 2.51919 R6 2.60440 -0.01020 -0.02469 -0.04279 -0.06768 2.53672 R7 2.05894 -0.00029 -0.00069 -0.00119 -0.00188 2.05706 R8 2.68924 0.00875 0.02150 0.03104 0.05218 2.74141 R9 2.05597 0.00067 0.00057 0.00435 0.00491 2.06089 R10 2.60458 -0.01030 -0.02502 -0.04303 -0.06824 2.53634 R11 2.05597 0.00065 0.00048 0.00434 0.00481 2.06079 R12 2.05948 -0.00046 -0.00091 -0.00185 -0.00276 2.05672 R13 2.68512 -0.00292 -0.00186 0.00097 -0.00089 2.68423 R14 2.72457 -0.01141 0.00472 -0.02357 -0.01885 2.70572 R15 4.53534 -0.01515 0.00000 0.00000 0.00000 4.53534 R16 4.53535 -0.01501 0.00000 0.00000 0.00000 4.53535 R17 2.04994 0.00057 0.00349 0.00060 0.00410 2.05404 R18 2.03240 0.00086 -0.00155 0.01374 0.01219 2.04459 R19 2.03214 0.00092 -0.00149 0.01409 0.01260 2.04474 R20 2.04972 0.00068 0.00364 0.00097 0.00461 2.05434 A1 2.08006 -0.00392 -0.00900 -0.02832 -0.03664 2.04343 A2 2.08536 0.00318 -0.00988 0.06382 0.05120 2.13655 A3 2.11541 0.00063 0.01518 -0.03710 -0.02567 2.08974 A4 2.07975 -0.00389 -0.00908 -0.02773 -0.03615 2.04360 A5 2.08573 0.00303 -0.01017 0.06287 0.05005 2.13578 A6 2.11532 0.00075 0.01554 -0.03670 -0.02493 2.09039 A7 2.09883 0.00169 0.00225 0.02769 0.02788 2.12671 A8 2.08241 -0.00236 0.00245 -0.03091 -0.03357 2.04884 A9 2.09125 0.00118 0.01011 0.01138 0.01638 2.10763 A10 2.10079 0.00223 0.00820 0.00229 0.01090 2.11169 A11 2.08876 0.00102 0.00400 0.02340 0.02544 2.11420 A12 2.09241 -0.00316 -0.00884 -0.02465 -0.03539 2.05702 A13 2.10037 0.00232 0.00834 0.00278 0.01153 2.11190 A14 2.09266 -0.00320 -0.00882 -0.02495 -0.03567 2.05699 A15 2.08893 0.00097 0.00385 0.02321 0.02509 2.11402 A16 2.09868 0.00178 0.00244 0.02796 0.02833 2.12700 A17 2.08228 -0.00239 0.00230 -0.03078 -0.03360 2.04868 A18 2.09154 0.00113 0.01007 0.01100 0.01596 2.10750 A19 2.25764 -0.00411 -0.00776 -0.05763 -0.06219 2.19545 A20 2.21502 -0.00558 0.04650 -0.12862 -0.08342 2.13160 A21 2.21744 -0.00555 0.04701 -0.12991 -0.08422 2.13321 A22 1.61098 0.00732 -0.04293 0.17239 0.12696 1.73794 A23 1.60544 0.00739 -0.04301 0.17604 0.13076 1.73620 A24 1.25505 0.00769 -0.01821 0.07859 0.05409 1.30914 A25 1.71784 -0.00716 -0.04944 -0.05174 -0.09537 1.62247 A26 2.05569 0.00447 0.03444 0.08682 0.10903 2.16472 A27 2.10174 0.00034 0.01287 -0.00222 0.00445 2.10619 A28 1.49834 -0.00103 -0.08223 0.01449 -0.05738 1.44096 A29 1.90881 0.00308 0.03621 -0.04482 -0.01151 1.89730 A30 2.02278 -0.00205 -0.00015 -0.03781 -0.04410 1.97867 A31 1.71806 -0.00722 -0.04946 -0.05184 -0.09551 1.62255 A32 2.10170 0.00041 0.01291 -0.00173 0.00497 2.10666 A33 2.05471 0.00446 0.03463 0.08704 0.10970 2.16441 A34 1.90859 0.00309 0.03603 -0.04496 -0.01175 1.89684 A35 1.49679 -0.00096 -0.08229 0.01668 -0.05527 1.44151 A36 2.02446 -0.00213 -0.00039 -0.03957 -0.04603 1.97843 D1 0.00046 -0.00001 -0.00002 -0.00019 -0.00022 0.00024 D2 -3.06802 0.00166 0.07747 0.02535 0.10252 -2.96550 D3 3.06918 -0.00170 -0.07748 -0.02639 -0.10364 2.96555 D4 0.00071 -0.00003 0.00001 -0.00085 -0.00090 -0.00020 D5 -0.09532 0.00143 0.01850 0.02824 0.04695 -0.04838 D6 -3.08012 -0.00247 -0.07609 -0.03221 -0.10577 3.09730 D7 3.12043 0.00305 0.09785 0.05057 0.14412 -3.01864 D8 0.13563 -0.00085 0.00326 -0.00989 -0.00860 0.12704 D9 -0.69903 0.00084 -0.07794 0.06061 -0.01626 -0.71530 D10 0.86708 -0.00345 -0.19132 0.06255 -0.13339 0.73368 D11 -2.76560 0.00216 -0.09293 0.15673 0.06353 -2.70208 D12 2.36818 -0.00108 -0.15751 0.03435 -0.12269 2.24549 D13 -2.34890 -0.00537 -0.27089 0.03629 -0.23982 -2.58872 D14 0.30161 0.00024 -0.17250 0.13047 -0.04290 0.25871 D15 0.09477 -0.00143 -0.01853 -0.02804 -0.04675 0.04803 D16 3.07945 0.00247 0.07608 0.03238 0.10594 -3.09779 D17 -3.12122 -0.00303 -0.09791 -0.04972 -0.14341 3.01856 D18 -0.13653 0.00087 -0.00329 0.01070 0.00928 -0.12726 D19 0.69811 -0.00082 0.07794 -0.05942 0.01743 0.71554 D20 2.76456 -0.00213 0.09271 -0.15554 -0.06259 2.70197 D21 -0.86620 0.00342 0.19125 -0.06384 0.13203 -0.73418 D22 -2.36883 0.00108 0.15756 -0.03385 0.12319 -2.24564 D23 -0.30239 -0.00023 0.17233 -0.12997 0.04318 -0.25921 D24 2.35004 0.00532 0.27087 -0.03827 0.23779 2.58783 D25 -0.09629 0.00111 0.01777 0.02689 0.04625 -0.05005 D26 2.99206 0.00295 0.07465 0.04852 0.12537 3.11743 D27 -3.08018 -0.00249 -0.07642 -0.03004 -0.10709 3.09591 D28 0.00817 -0.00065 -0.01954 -0.00841 -0.02796 -0.01980 D29 0.00029 0.00000 -0.00009 -0.00011 -0.00022 0.00007 D30 3.08837 0.00198 0.05772 0.02310 0.07847 -3.11635 D31 -3.08795 -0.00197 -0.05770 -0.02326 -0.07863 3.11661 D32 0.00013 0.00001 0.00011 -0.00005 0.00005 0.00018 D33 0.09607 -0.00110 -0.01761 -0.02676 -0.04598 0.05009 D34 3.08004 0.00251 0.07656 0.03027 0.10743 -3.09572 D35 -2.99212 -0.00295 -0.07470 -0.04845 -0.12538 -3.11750 D36 -0.00815 0.00066 0.01948 0.00858 0.02803 0.01988 D37 -1.38627 0.00231 0.03733 0.04659 0.08337 -1.30290 D38 2.84621 -0.00211 0.01628 -0.04330 -0.02915 2.81707 D39 0.82133 0.00015 0.04163 -0.00416 0.03718 0.85850 D40 2.35786 0.00569 0.05541 0.05603 0.11371 2.47157 D41 0.30716 0.00127 0.03437 -0.03385 0.00119 0.30836 D42 -1.71772 0.00353 0.05971 0.00528 0.06752 -1.65021 D43 0.76373 0.00005 0.08762 -0.07565 0.00902 0.77275 D44 -1.28697 -0.00437 0.06658 -0.16553 -0.10350 -1.39047 D45 2.97133 -0.00211 0.09193 -0.12639 -0.03718 2.93415 D46 1.38371 -0.00232 -0.03786 -0.04553 -0.08283 1.30088 D47 -0.82387 -0.00022 -0.04212 0.00476 -0.03708 -0.86095 D48 -2.84998 0.00211 -0.01650 0.04495 0.03055 -2.81943 D49 -2.36527 -0.00553 -0.05564 -0.05078 -0.10872 -2.47400 D50 1.71034 -0.00343 -0.05991 -0.00049 -0.06297 1.64736 D51 -0.31577 -0.00109 -0.03428 0.03970 0.00465 -0.31112 D52 -0.76350 -0.00004 -0.08760 0.07521 -0.00942 -0.77292 D53 -2.97108 0.00206 -0.09186 0.12550 0.03633 -2.93475 D54 1.28599 0.00439 -0.06624 0.16569 0.10396 1.38995 Item Value Threshold Converged? Maximum Force 0.021827 0.000450 NO RMS Force 0.005052 0.000300 NO Maximum Displacement 0.916057 0.001800 NO RMS Displacement 0.155035 0.001200 NO Predicted change in Energy=-2.065282D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781938 0.746618 -0.416935 2 6 0 -0.781954 -0.747559 -0.416766 3 6 0 -2.001530 -1.417193 0.059656 4 6 0 -3.092003 -0.725751 0.426736 5 6 0 -3.091683 0.724942 0.426681 6 6 0 -2.001234 1.416018 0.059570 7 1 0 -1.991856 -2.504898 0.101431 8 1 0 -3.997921 -1.235157 0.757143 9 1 0 -3.997290 1.234714 0.757202 10 1 0 -1.991369 2.503532 0.101545 11 16 0 1.682030 0.000166 0.695820 12 8 0 1.626495 0.001717 2.115164 13 8 0 2.875308 -0.001513 -0.095480 14 6 0 0.321515 1.460990 -0.636468 15 1 0 1.059244 1.222173 -1.398164 16 1 0 0.413039 2.467824 -0.251077 17 6 0 0.322299 -1.461340 -0.636526 18 1 0 0.415159 -2.468151 -0.251175 19 1 0 1.059403 -1.221980 -1.398883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494177 0.000000 3 C 2.529154 1.470631 0.000000 4 C 2.866365 2.459328 1.342374 0.000000 5 C 2.459081 2.866096 2.431436 1.450693 0.000000 6 C 1.470318 2.528755 2.833211 2.431412 1.342176 7 H 3.507842 2.195593 1.088550 2.116957 3.427429 8 H 3.955810 3.458071 2.122545 1.090574 2.184596 9 H 3.457647 3.955501 3.391495 2.184531 1.090521 10 H 2.195060 3.507266 3.920962 3.427158 2.116550 11 S 2.804737 2.805023 3.997777 4.836398 4.835914 12 O 3.573087 3.573893 4.404655 5.064013 5.063125 13 O 3.746796 3.746381 5.080528 6.033741 6.033686 14 C 1.332716 2.478629 3.763651 4.190984 3.649928 15 H 2.139840 2.869320 4.296491 4.935334 4.561523 16 H 2.101911 3.434261 4.584763 4.789955 3.972413 17 C 2.478434 1.333099 2.426273 3.650900 4.191123 18 H 3.434423 2.102603 2.653585 3.974381 4.790957 19 H 2.868822 2.140146 3.396286 4.562159 4.935048 6 7 8 9 10 6 C 0.000000 7 H 3.921150 0.000000 8 H 3.391474 2.463026 0.000000 9 H 2.122216 4.293774 2.469872 0.000000 10 H 1.088368 5.008429 4.293467 2.462418 0.000000 11 S 3.996984 4.486210 5.813056 5.812275 4.484847 12 O 4.402968 4.840527 5.916767 5.915344 4.837631 13 O 5.080757 5.476768 7.034921 7.034765 5.477098 14 C 2.425212 4.650210 5.279099 4.543742 2.642156 15 H 3.395451 5.044705 6.021523 5.496753 3.632801 16 H 2.651699 5.534956 5.846806 4.689156 2.430389 17 C 3.763315 2.643654 4.545082 5.279208 4.649517 18 H 4.585007 2.432982 4.691722 5.847883 5.534746 19 H 4.295767 3.634144 5.497740 6.021145 5.043603 11 12 13 14 15 11 S 0.000000 12 O 1.420431 0.000000 13 O 1.431807 2.538994 0.000000 14 C 2.400000 3.376971 2.992230 0.000000 15 H 2.503185 3.762282 2.548035 1.086949 0.000000 16 H 2.931942 3.626742 3.490645 1.081950 1.812467 17 C 2.400003 3.378352 2.990264 2.922330 2.885207 18 H 2.931613 3.628656 3.487245 3.949098 3.917770 19 H 2.503814 3.763981 2.546745 2.885149 2.444153 16 17 18 19 16 H 0.000000 17 C 3.949067 0.000000 18 H 4.935976 1.082029 0.000000 19 H 3.917895 1.087108 1.812520 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 -0.681397 -0.746380 0.584282 2 6 0 -0.681538 0.747795 0.582842 3 6 0 -1.863215 1.416841 0.018242 4 6 0 -2.923974 0.724923 -0.426739 5 6 0 -2.923525 -0.725769 -0.425427 6 6 0 -1.862665 -1.416369 0.020760 7 1 0 -1.850622 2.504512 -0.023642 8 1 0 -3.803452 1.233912 -0.822718 9 1 0 -3.802591 -1.235959 -0.820631 10 1 0 -1.849667 -2.503916 -0.019460 11 16 0 1.857041 -0.000487 -0.346590 12 8 0 1.905087 -0.003240 -1.766206 13 8 0 2.989481 0.002041 0.529562 14 6 0 0.403190 -1.460398 0.884252 15 1 0 1.083427 -1.220827 1.697480 16 1 0 0.522647 -2.467542 0.507411 17 6 0 0.403699 1.461931 0.881881 18 1 0 0.524301 2.468432 0.503466 19 1 0 1.083309 1.223326 1.696130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947807 0.6734175 0.6239458 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 335.7844988103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_CHELE_MINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 -0.000764 -0.018152 -0.000013 Ang= -2.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.123054987956E-01 A.U. after 17 cycles NFock= 16 Conv=0.77D-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 -0.038125759 -0.032231565 0.007038602 2 6 -0.037831013 0.031814314 0.006983422 3 6 0.010059752 -0.000266195 0.000353714 4 6 -0.009126964 0.003662037 0.003900740 5 6 -0.009346873 -0.003812112 0.003986509 6 6 0.010003811 0.000414194 0.000366368 7 1 0.001347227 -0.001274334 -0.001762019 8 1 -0.001110281 0.000923157 -0.000342308 9 1 -0.001158699 -0.000916589 -0.000327240 10 1 0.001328460 0.001407557 -0.001758809 11 16 0.013351773 -0.000030999 0.001077165 12 8 -0.005390628 0.000001578 0.003229791 13 8 -0.000528370 0.000019993 -0.000603494 14 6 0.028466850 0.016807861 -0.009263610 15 1 0.004069505 -0.000885997 0.002244692 16 1 0.001000446 0.005145316 -0.004127260 17 6 0.028027461 -0.016609619 -0.009184375 18 1 0.000942006 -0.005066072 -0.004136572 19 1 0.004021297 0.000897474 0.002324683 ------------------------------------------------------------------- Cartesian Forces: Max 0.038125759 RMS 0.011965166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041866670 RMS 0.006297028 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= -9.42D-03 DEPred=-2.07D-02 R= 4.56D-01 Trust test= 4.56D-01 RLast= 8.06D-01 DXMaxT set to 6.00D-01 ITU= 0 1 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00056 0.01015 0.01598 0.01760 0.02032 Eigenvalues --- 0.02051 0.02141 0.02145 0.02149 0.02284 Eigenvalues --- 0.02817 0.03323 0.04014 0.04749 0.05513 Eigenvalues --- 0.05616 0.05654 0.07550 0.08200 0.08342 Eigenvalues --- 0.09416 0.11552 0.15756 0.15994 0.16000 Eigenvalues --- 0.16012 0.21153 0.21442 0.21989 0.22691 Eigenvalues --- 0.23939 0.34716 0.34773 0.34780 0.34915 Eigenvalues --- 0.34990 0.35540 0.36106 0.36127 0.36128 Eigenvalues --- 0.36870 0.40756 0.41005 0.43924 0.45881 Eigenvalues --- 0.45983 0.47467 1.08341 1.102611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.41004841D-03 EMin= 5.63503219D-04 Quartic linear search produced a step of -0.29059. Iteration 1 RMS(Cart)= 0.07801426 RMS(Int)= 0.00371204 Iteration 2 RMS(Cart)= 0.00402292 RMS(Int)= 0.00115701 Iteration 3 RMS(Cart)= 0.00000958 RMS(Int)= 0.00115698 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115698 Iteration 1 RMS(Cart)= 0.00007648 RMS(Int)= 0.00001524 Iteration 2 RMS(Cart)= 0.00000447 RMS(Int)= 0.00001565 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00001570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82358 -0.01611 -0.04006 0.00523 -0.03606 2.78752 R2 2.77850 -0.00072 -0.02159 0.02163 -0.00014 2.77836 R3 2.51847 0.04187 0.04741 0.02050 0.06749 2.58596 R4 2.77909 -0.00105 -0.02189 0.02121 -0.00086 2.77823 R5 2.51919 0.04129 0.04701 0.01961 0.06620 2.58540 R6 2.53672 0.01102 0.01967 -0.00352 0.01635 2.55307 R7 2.05706 0.00122 0.00054 0.00164 0.00219 2.05925 R8 2.74141 -0.00128 -0.01516 0.02153 0.00676 2.74817 R9 2.06089 0.00039 -0.00143 0.00163 0.00020 2.06109 R10 2.53634 0.01128 0.01983 -0.00320 0.01683 2.55317 R11 2.06079 0.00043 -0.00140 0.00170 0.00030 2.06109 R12 2.05672 0.00135 0.00080 0.00181 0.00261 2.05933 R13 2.68423 0.00344 0.00026 0.00210 0.00235 2.68658 R14 2.70572 -0.00011 0.00548 0.00206 0.00753 2.71326 R15 4.53534 0.00515 0.00000 0.00000 0.00000 4.53534 R16 4.53535 0.00515 0.00000 0.00000 0.00000 4.53535 R17 2.05404 0.00138 -0.00119 0.00548 0.00429 2.05832 R18 2.04459 0.00340 -0.00354 0.00797 0.00443 2.04902 R19 2.04474 0.00332 -0.00366 0.00788 0.00422 2.04896 R20 2.05434 0.00129 -0.00134 0.00538 0.00404 2.05838 A1 2.04343 0.00225 0.01065 -0.00269 0.00806 2.05149 A2 2.13655 -0.00369 -0.01488 -0.02709 -0.04325 2.09330 A3 2.08974 0.00142 0.00746 0.02434 0.03416 2.12389 A4 2.04360 0.00229 0.01051 -0.00255 0.00806 2.05166 A5 2.13578 -0.00353 -0.01454 -0.02694 -0.04278 2.09300 A6 2.09039 0.00122 0.00724 0.02404 0.03365 2.12404 A7 2.12671 0.00145 -0.00810 0.00424 -0.00377 2.12294 A8 2.04884 -0.00266 0.00976 -0.01529 -0.00437 2.04447 A9 2.10763 0.00121 -0.00476 0.01108 0.00748 2.11511 A10 2.11169 -0.00362 -0.00317 -0.00141 -0.00456 2.10712 A11 2.11420 0.00311 -0.00739 0.01239 0.00530 2.11950 A12 2.05702 0.00052 0.01028 -0.01105 -0.00048 2.05655 A13 2.11190 -0.00370 -0.00335 -0.00149 -0.00482 2.10708 A14 2.05699 0.00054 0.01036 -0.01107 -0.00041 2.05658 A15 2.11402 0.00317 -0.00729 0.01249 0.00550 2.11952 A16 2.12700 0.00132 -0.00823 0.00412 -0.00403 2.12297 A17 2.04868 -0.00257 0.00976 -0.01514 -0.00421 2.04447 A18 2.10750 0.00125 -0.00464 0.01106 0.00759 2.11508 A19 2.19545 0.00265 0.01807 0.01148 0.02841 2.22386 A20 2.13160 -0.00119 0.02424 0.00509 0.03099 2.16259 A21 2.13321 -0.00122 0.02447 0.00483 0.03096 2.16417 A22 1.73794 -0.00138 -0.03689 -0.00670 -0.04342 1.69452 A23 1.73620 -0.00134 -0.03800 -0.00604 -0.04390 1.69230 A24 1.30914 0.00190 -0.01572 -0.02451 -0.04267 1.26647 A25 1.62247 0.00200 0.02771 -0.04358 -0.01981 1.60266 A26 2.16472 0.00254 -0.03168 0.03726 0.00666 2.17139 A27 2.10619 -0.00133 -0.00129 0.00987 0.01065 2.11684 A28 1.44096 -0.00331 0.01667 -0.06856 -0.05393 1.38703 A29 1.89730 0.00189 0.00334 0.04086 0.04676 1.94406 A30 1.97867 -0.00127 0.01282 -0.02510 -0.00986 1.96882 A31 1.62255 0.00208 0.02775 -0.04346 -0.01964 1.60291 A32 2.10666 -0.00139 -0.00144 0.00968 0.01030 2.11696 A33 2.16441 0.00257 -0.03188 0.03738 0.00652 2.17093 A34 1.89684 0.00188 0.00341 0.04080 0.04676 1.94360 A35 1.44151 -0.00337 0.01606 -0.06842 -0.05441 1.38710 A36 1.97843 -0.00124 0.01338 -0.02506 -0.00928 1.96915 D1 0.00024 -0.00001 0.00006 -0.00013 -0.00007 0.00017 D2 -2.96550 0.00000 -0.02979 0.03264 0.00301 -2.96250 D3 2.96555 0.00001 0.03012 -0.03280 -0.00283 2.96272 D4 -0.00020 0.00002 0.00026 -0.00003 0.00024 0.00005 D5 -0.04838 -0.00032 -0.01364 0.00275 -0.01125 -0.05963 D6 3.09730 0.00048 0.03073 -0.00631 0.02333 3.12063 D7 -3.01864 0.00021 -0.04188 0.03986 -0.00020 -3.01884 D8 0.12704 0.00100 0.00250 0.03080 0.03438 0.16142 D9 -0.71530 0.00052 0.00473 -0.08410 -0.07791 -0.79321 D10 0.73368 -0.00221 0.03876 -0.19735 -0.15722 0.57646 D11 -2.70208 -0.00267 -0.01846 -0.10725 -0.12454 -2.82662 D12 2.24549 0.00060 0.03565 -0.12041 -0.08377 2.16172 D13 -2.58872 -0.00213 0.06969 -0.23367 -0.16308 -2.75180 D14 0.25871 -0.00259 0.01247 -0.14357 -0.13040 0.12831 D15 0.04803 0.00033 0.01358 -0.00255 0.01138 0.05941 D16 -3.09779 -0.00047 -0.03079 0.00647 -0.02322 -3.12101 D17 3.01856 -0.00018 0.04167 -0.03974 0.00014 3.01870 D18 -0.12726 -0.00099 -0.00270 -0.03071 -0.03446 -0.16172 D19 0.71554 -0.00054 -0.00506 0.08414 0.07762 0.79316 D20 2.70197 0.00268 0.01819 0.10723 0.12425 2.82622 D21 -0.73418 0.00221 -0.03837 0.19709 0.15735 -0.57682 D22 -2.24564 -0.00062 -0.03580 0.12052 0.08374 -2.16190 D23 -0.25921 0.00260 -0.01255 0.14361 0.13037 -0.12884 D24 2.58783 0.00213 -0.06910 0.23347 0.16347 2.75130 D25 -0.05005 -0.00017 -0.01344 0.00272 -0.01137 -0.06142 D26 3.11743 -0.00073 -0.03643 0.00603 -0.03113 3.08630 D27 3.09591 0.00067 0.03112 -0.00655 0.02465 3.12056 D28 -0.01980 0.00011 0.00813 -0.00323 0.00489 -0.01490 D29 0.00007 0.00000 0.00006 -0.00004 0.00003 0.00010 D30 -3.11635 -0.00058 -0.02280 0.00286 -0.01917 -3.13552 D31 3.11661 0.00058 0.02285 -0.00291 0.01917 3.13578 D32 0.00018 0.00000 -0.00001 -0.00002 -0.00003 0.00015 D33 0.05009 0.00016 0.01336 -0.00274 0.01128 0.06137 D34 -3.09572 -0.00066 -0.03122 0.00656 -0.02472 -3.12044 D35 -3.11750 0.00072 0.03643 -0.00608 0.03109 -3.08641 D36 0.01988 -0.00011 -0.00815 0.00322 -0.00492 0.01496 D37 -1.30290 0.00273 -0.02423 0.10991 0.08682 -1.21608 D38 2.81707 0.00032 0.00847 0.06523 0.07374 2.89081 D39 0.85850 0.00271 -0.01080 0.11327 0.10330 0.96180 D40 2.47157 0.00152 -0.03304 0.09390 0.06094 2.53251 D41 0.30836 -0.00089 -0.00035 0.04922 0.04786 0.35622 D42 -1.65021 0.00149 -0.01962 0.09725 0.07742 -1.57279 D43 0.77275 0.00232 -0.00262 0.10186 0.09989 0.87263 D44 -1.39047 -0.00009 0.03008 0.05719 0.08681 -1.30366 D45 2.93415 0.00230 0.01080 0.10522 0.11637 3.05052 D46 1.30088 -0.00275 0.02407 -0.10981 -0.08689 1.21399 D47 -0.86095 -0.00269 0.01077 -0.11300 -0.10307 -0.96401 D48 -2.81943 -0.00032 -0.00888 -0.06509 -0.07400 -2.89342 D49 -2.47400 -0.00152 0.03159 -0.09325 -0.06175 -2.53575 D50 1.64736 -0.00146 0.01830 -0.09645 -0.07792 1.56944 D51 -0.31112 0.00090 -0.00135 -0.04854 -0.04885 -0.35997 D52 -0.77292 -0.00237 0.00274 -0.10201 -0.09993 -0.87286 D53 -2.93475 -0.00231 -0.01056 -0.10521 -0.11611 -3.05086 D54 1.38995 0.00005 -0.03021 -0.05729 -0.08704 1.30292 Item Value Threshold Converged? Maximum Force 0.041573 0.000450 NO RMS Force 0.006314 0.000300 NO Maximum Displacement 0.340520 0.001800 NO RMS Displacement 0.078615 0.001200 NO Predicted change in Energy=-7.932186D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805084 0.737225 -0.431748 2 6 0 -0.805006 -0.737868 -0.431659 3 6 0 -2.001968 -1.417922 0.084310 4 6 0 -3.093729 -0.727703 0.480450 5 6 0 -3.093860 0.726566 0.480575 6 6 0 -2.002190 1.417025 0.084415 7 1 0 -1.986906 -2.507418 0.099642 8 1 0 -3.998408 -1.237024 0.814720 9 1 0 -3.998565 1.235693 0.815066 10 1 0 -1.987263 2.506559 0.100027 11 16 0 1.619236 0.000148 0.760413 12 8 0 1.491649 0.001832 2.176352 13 8 0 2.833269 -0.002537 -0.006151 14 6 0 0.350013 1.420186 -0.699918 15 1 0 1.125131 1.074508 -1.382628 16 1 0 0.461883 2.464700 -0.431272 17 6 0 0.350123 -1.420236 -0.699681 18 1 0 0.462651 -2.464559 -0.430705 19 1 0 1.124740 -1.074023 -1.382734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475092 0.000000 3 C 2.518632 1.470176 0.000000 4 C 2.866360 2.463798 1.351026 0.000000 5 C 2.463928 2.866285 2.438870 1.454270 0.000000 6 C 1.470243 2.518560 2.834947 2.438885 1.351081 7 H 3.493821 2.193280 1.089707 2.130131 3.439348 8 H 3.955839 3.464164 2.133541 1.090682 2.187589 9 H 3.464295 3.955766 3.400306 2.187606 1.090681 10 H 2.193371 3.493813 3.924541 3.439396 2.130199 11 S 2.800332 2.800473 3.947297 4.777048 4.776952 12 O 3.552178 3.552956 4.312505 4.943076 4.942448 13 O 3.737110 3.736149 5.038950 5.990990 5.991607 14 C 1.368430 2.462362 3.768513 4.226826 3.706067 15 H 2.177995 2.813268 4.259444 4.951546 4.625200 16 H 2.142283 3.444045 4.627218 4.864674 4.061512 17 C 2.461896 1.368132 2.479310 3.705730 4.226439 18 H 3.443628 2.142059 2.726726 4.061368 4.864410 19 H 2.812333 2.177491 3.470849 4.624595 4.950821 6 7 8 9 10 6 C 0.000000 7 H 3.924502 0.000000 8 H 3.400325 2.484226 0.000000 9 H 2.133600 4.309232 2.472717 0.000000 10 H 1.089748 5.013977 4.309281 2.484294 0.000000 11 S 3.947054 4.441707 5.752518 5.752325 4.441288 12 O 4.311134 4.765438 5.790469 5.789470 4.763151 13 O 5.040339 5.433204 6.990679 6.991535 5.435473 14 C 2.479525 4.639672 5.316358 4.608616 2.698699 15 H 3.471263 4.971126 6.035078 5.577464 3.733099 16 H 2.726758 5.567799 5.928697 4.791599 2.506461 17 C 3.768054 2.698626 4.608329 5.315967 4.639249 18 H 4.626822 2.506677 4.791552 5.928428 5.567384 19 H 4.258584 3.732881 5.576919 6.034349 4.970283 11 12 13 14 15 11 S 0.000000 12 O 1.421677 0.000000 13 O 1.435794 2.561891 0.000000 14 C 2.400000 3.404113 2.944828 0.000000 15 H 2.447655 3.735145 2.443860 1.089217 0.000000 16 H 2.972136 3.731734 3.448399 1.084294 1.810416 17 C 2.400003 3.405426 2.942256 2.840423 2.700149 18 H 2.971738 3.733452 3.444071 3.895691 3.724250 19 H 2.447743 3.736198 2.441748 2.699541 2.148532 16 17 18 19 16 H 0.000000 17 C 3.895800 0.000000 18 H 4.929259 1.084260 0.000000 19 H 3.723871 1.089246 1.810611 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 -0.682009 -0.736851 0.623164 2 6 0 -0.681944 0.738241 0.621602 3 6 0 -1.838958 1.417678 0.020687 4 6 0 -2.899591 0.726972 -0.451812 5 6 0 -2.899693 -0.727298 -0.450488 6 6 0 -1.839134 -1.417267 0.023407 7 1 0 -1.822853 2.507159 0.005379 8 1 0 -3.778060 1.235881 -0.850423 9 1 0 -3.778159 -1.236835 -0.848302 10 1 0 -1.823115 -2.506816 0.009993 11 16 0 1.821339 -0.000759 -0.393338 12 8 0 1.795322 -0.003868 -1.814774 13 8 0 2.977453 0.002794 0.458067 14 6 0 0.450966 -1.419446 0.973924 15 1 0 1.175279 -1.073021 1.709963 16 1 0 0.581773 -2.464218 0.715011 17 6 0 0.451055 1.420975 0.970849 18 1 0 0.582513 2.465038 0.709561 19 1 0 1.174854 1.075510 1.707887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9539911 0.6800161 0.6397725 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 335.9528819282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_CHELE_MINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000082 -0.006260 0.000026 Ang= 0.72 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) = 0.631482487637E-02 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 1.0002 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 -0.001650615 -0.001793676 0.002549576 2 6 -0.001831780 0.002012930 0.002596806 3 6 0.005599320 0.002472294 -0.004055545 4 6 -0.000555062 0.002431465 0.000433884 5 6 -0.000487847 -0.002399404 0.000412953 6 6 0.005601236 -0.002488954 -0.004059860 7 1 0.000973251 0.000056319 -0.000368701 8 1 0.000326571 0.000818791 0.000374626 9 1 0.000331225 -0.000818907 0.000370680 10 1 0.000970494 -0.000081176 -0.000374381 11 16 0.015549944 -0.000032555 0.003039313 12 8 -0.003783960 0.000002669 -0.000253744 13 8 -0.002355075 0.000041541 0.003996645 14 6 -0.007677335 0.001520623 0.000713295 15 1 -0.001386686 0.001540175 -0.000410654 16 1 -0.000422680 0.000359768 -0.002587440 17 6 -0.007450303 -0.001679177 0.000630844 18 1 -0.000405444 -0.000389019 -0.002603997 19 1 -0.001345252 -0.001573707 -0.000404299 ------------------------------------------------------------------- Cartesian Forces: Max 0.015549944 RMS 0.003194248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007634133 RMS 0.001961349 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= -5.99D-03 DEPred=-7.93D-03 R= 7.55D-01 TightC=F SS= 1.41D+00 RLast= 6.11D-01 DXNew= 1.0091D+00 1.8315D+00 Trust test= 7.55D-01 RLast= 6.11D-01 DXMaxT set to 1.01D+00 ITU= 1 0 1 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00106 0.01000 0.01640 0.01774 0.02023 Eigenvalues --- 0.02054 0.02142 0.02147 0.02148 0.02268 Eigenvalues --- 0.02583 0.03359 0.03773 0.04438 0.05278 Eigenvalues --- 0.05334 0.05568 0.07646 0.08313 0.08552 Eigenvalues --- 0.09189 0.11902 0.15765 0.15988 0.15996 Eigenvalues --- 0.16000 0.20586 0.21645 0.21980 0.22705 Eigenvalues --- 0.23838 0.29429 0.34371 0.34774 0.34780 Eigenvalues --- 0.34990 0.35033 0.36089 0.36127 0.36127 Eigenvalues --- 0.36396 0.39362 0.40746 0.43780 0.45864 Eigenvalues --- 0.46249 0.50906 1.08271 1.103841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.08603029D-03 EMin= 1.06042452D-03 Quartic linear search produced a step of -0.05152. Iteration 1 RMS(Cart)= 0.02606865 RMS(Int)= 0.00096591 Iteration 2 RMS(Cart)= 0.00084842 RMS(Int)= 0.00044349 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00044349 Iteration 1 RMS(Cart)= 0.00003120 RMS(Int)= 0.00000621 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000638 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78752 -0.00445 0.00186 -0.02420 -0.02266 2.76486 R2 2.77836 -0.00763 0.00001 -0.01973 -0.01971 2.75864 R3 2.58596 -0.00432 -0.00348 0.01643 0.01278 2.59874 R4 2.77823 -0.00758 0.00004 -0.01982 -0.01976 2.75847 R5 2.58540 -0.00401 -0.00341 0.01687 0.01329 2.59868 R6 2.55307 0.00037 -0.00084 0.00982 0.00897 2.56204 R7 2.05925 -0.00005 -0.00011 0.00098 0.00087 2.06012 R8 2.74817 -0.00333 -0.00035 -0.00856 -0.00893 2.73924 R9 2.06109 -0.00054 -0.00001 -0.00168 -0.00169 2.05940 R10 2.55317 0.00031 -0.00087 0.00981 0.00893 2.56211 R11 2.06109 -0.00054 -0.00002 -0.00166 -0.00168 2.05941 R12 2.05933 -0.00007 -0.00013 0.00104 0.00091 2.06023 R13 2.68658 0.00009 -0.00012 0.00243 0.00231 2.68889 R14 2.71326 -0.00413 -0.00039 -0.00513 -0.00552 2.70773 R15 4.53534 0.00669 0.00000 0.00000 0.00000 4.53534 R16 4.53535 0.00670 0.00000 0.00000 0.00000 4.53535 R17 2.05832 -0.00122 -0.00022 -0.00440 -0.00462 2.05370 R18 2.04902 -0.00034 -0.00023 0.00157 0.00134 2.05036 R19 2.04896 -0.00031 -0.00022 0.00160 0.00138 2.05033 R20 2.05838 -0.00120 -0.00021 -0.00445 -0.00466 2.05372 A1 2.05149 0.00095 -0.00042 0.00596 0.00549 2.05698 A2 2.09330 0.00252 0.00223 0.00396 0.00584 2.09914 A3 2.12389 -0.00340 -0.00176 -0.00517 -0.00691 2.11698 A4 2.05166 0.00092 -0.00042 0.00583 0.00537 2.05703 A5 2.09300 0.00250 0.00220 0.00416 0.00601 2.09902 A6 2.12404 -0.00335 -0.00173 -0.00528 -0.00699 2.11705 A7 2.12294 -0.00002 0.00019 -0.00102 -0.00096 2.12198 A8 2.04447 -0.00104 0.00023 -0.00489 -0.00462 2.03985 A9 2.11511 0.00108 -0.00039 0.00628 0.00594 2.12105 A10 2.10712 -0.00090 0.00024 -0.00339 -0.00331 2.10381 A11 2.11950 0.00111 -0.00027 0.00463 0.00443 2.12393 A12 2.05655 -0.00021 0.00002 -0.00120 -0.00111 2.05544 A13 2.10708 -0.00088 0.00025 -0.00341 -0.00333 2.10375 A14 2.05658 -0.00022 0.00002 -0.00119 -0.00110 2.05548 A15 2.11952 0.00109 -0.00028 0.00465 0.00444 2.12395 A16 2.12297 0.00000 0.00021 -0.00109 -0.00102 2.12195 A17 2.04447 -0.00105 0.00022 -0.00484 -0.00458 2.03989 A18 2.11508 0.00107 -0.00039 0.00630 0.00595 2.12104 A19 2.22386 -0.00020 -0.00146 0.01117 0.01138 2.23525 A20 2.16259 -0.00180 -0.00160 -0.05754 -0.06109 2.10150 A21 2.16417 -0.00178 -0.00159 -0.05841 -0.06193 2.10224 A22 1.69452 0.00269 0.00224 0.05597 0.05786 1.75238 A23 1.69230 0.00269 0.00226 0.05702 0.05895 1.75126 A24 1.26647 -0.00144 0.00220 0.00290 0.00465 1.27112 A25 1.60266 -0.00154 0.00102 0.00304 0.00454 1.60720 A26 2.17139 0.00003 -0.00034 -0.00150 -0.00231 2.16908 A27 2.11684 0.00028 -0.00055 0.00090 0.00006 2.11690 A28 1.38703 0.00177 0.00278 0.03432 0.03706 1.42409 A29 1.94406 0.00160 -0.00241 0.00829 0.00556 1.94962 A30 1.96882 -0.00071 0.00051 -0.01060 -0.01059 1.95822 A31 1.60291 -0.00161 0.00101 0.00288 0.00436 1.60727 A32 2.11696 0.00034 -0.00053 0.00089 0.00007 2.11703 A33 2.17093 0.00001 -0.00034 -0.00123 -0.00202 2.16891 A34 1.94360 0.00162 -0.00241 0.00826 0.00553 1.94912 A35 1.38710 0.00179 0.00280 0.03431 0.03707 1.42418 A36 1.96915 -0.00074 0.00048 -0.01080 -0.01081 1.95833 D1 0.00017 0.00000 0.00000 -0.00018 -0.00017 0.00000 D2 -2.96250 -0.00006 -0.00015 -0.02844 -0.02892 -2.99142 D3 2.96272 0.00006 0.00015 0.02828 0.02875 2.99147 D4 0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00005 D5 -0.05963 0.00073 0.00058 0.02752 0.02817 -0.03145 D6 3.12063 0.00013 -0.00120 0.01661 0.01553 3.13615 D7 -3.01884 0.00002 0.00001 -0.00249 -0.00247 -3.02131 D8 0.16142 -0.00058 -0.00177 -0.01340 -0.01512 0.14630 D9 -0.79321 -0.00073 0.00401 0.00685 0.01055 -0.78266 D10 0.57646 0.00035 0.00810 0.05088 0.05888 0.63534 D11 -2.82662 -0.00170 0.00642 -0.00568 0.00058 -2.82604 D12 2.16172 -0.00018 0.00432 0.03774 0.04185 2.20356 D13 -2.75180 0.00090 0.00840 0.08177 0.09018 -2.66162 D14 0.12831 -0.00115 0.00672 0.02521 0.03188 0.16018 D15 0.05941 -0.00073 -0.00059 -0.02727 -0.02793 0.03148 D16 -3.12101 -0.00013 0.00120 -0.01629 -0.01521 -3.13622 D17 3.01870 -0.00002 -0.00001 0.00258 0.00256 3.02126 D18 -0.16172 0.00058 0.00178 0.01356 0.01528 -0.14644 D19 0.79316 0.00074 -0.00400 -0.00688 -0.01056 0.78260 D20 2.82622 0.00171 -0.00640 0.00549 -0.00075 2.82547 D21 -0.57682 -0.00033 -0.00811 -0.05074 -0.05875 -0.63557 D22 -2.16190 0.00019 -0.00431 -0.03756 -0.04167 -2.20357 D23 -0.12884 0.00116 -0.00672 -0.02519 -0.03186 -0.16069 D24 2.75130 -0.00088 -0.00842 -0.08142 -0.08986 2.66145 D25 -0.06142 0.00082 0.00059 0.02856 0.02908 -0.03234 D26 3.08630 0.00074 0.00160 0.01972 0.02131 3.10762 D27 3.12056 0.00024 -0.00127 0.01740 0.01602 3.13658 D28 -0.01490 0.00016 -0.00025 0.00856 0.00825 -0.00665 D29 0.00010 0.00000 0.00000 -0.00005 -0.00005 0.00005 D30 -3.13552 -0.00008 0.00099 -0.00863 -0.00757 3.14009 D31 3.13578 0.00008 -0.00099 0.00850 0.00744 -3.13997 D32 0.00015 0.00000 0.00000 -0.00008 -0.00008 0.00007 D33 0.06137 -0.00082 -0.00058 -0.02859 -0.02910 0.03227 D34 -3.12044 -0.00024 0.00127 -0.01749 -0.01611 -3.13655 D35 -3.08641 -0.00074 -0.00160 -0.01971 -0.02130 -3.10771 D36 0.01496 -0.00016 0.00025 -0.00862 -0.00831 0.00666 D37 -1.21608 0.00158 -0.00447 0.06042 0.05507 -1.16100 D38 2.89081 0.00139 -0.00380 0.06567 0.06095 2.95176 D39 0.96180 0.00162 -0.00532 0.06553 0.05920 1.02100 D40 2.53251 0.00041 -0.00314 0.03380 0.03132 2.56383 D41 0.35622 0.00022 -0.00247 0.03904 0.03719 0.39341 D42 -1.57279 0.00045 -0.00399 0.03891 0.03544 -1.53735 D43 0.87263 -0.00146 -0.00515 -0.00948 -0.01427 0.85836 D44 -1.30366 -0.00165 -0.00447 -0.00424 -0.00839 -1.31206 D45 3.05052 -0.00142 -0.00600 -0.00437 -0.01015 3.04037 D46 1.21399 -0.00155 0.00448 -0.05928 -0.05392 1.16007 D47 -0.96401 -0.00164 0.00531 -0.06428 -0.05795 -1.02197 D48 -2.89342 -0.00138 0.00381 -0.06419 -0.05946 -2.95288 D49 -2.53575 -0.00035 0.00318 -0.03216 -0.02964 -2.56539 D50 1.56944 -0.00044 0.00401 -0.03717 -0.03368 1.53576 D51 -0.35997 -0.00018 0.00252 -0.03707 -0.03518 -0.39515 D52 -0.87286 0.00152 0.00515 0.00966 0.01445 -0.85841 D53 -3.05086 0.00144 0.00598 0.00466 0.01042 -3.04044 D54 1.30292 0.00170 0.00448 0.00475 0.00892 1.31183 Item Value Threshold Converged? Maximum Force 0.007648 0.000450 NO RMS Force 0.001743 0.000300 NO Maximum Displacement 0.126924 0.001800 NO RMS Displacement 0.026112 0.001200 NO Predicted change in Energy=-1.127457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804316 0.731265 -0.407535 2 6 0 -0.804234 -0.731836 -0.407515 3 6 0 -1.999527 -1.414015 0.078984 4 6 0 -3.094340 -0.725234 0.485287 5 6 0 -3.094501 0.724312 0.485328 6 6 0 -1.999792 1.413308 0.078986 7 1 0 -1.980163 -2.504010 0.076780 8 1 0 -3.998847 -1.233069 0.819358 9 1 0 -3.999086 1.231967 0.819488 10 1 0 -1.980612 2.503366 0.076850 11 16 0 1.653227 0.000010 0.740133 12 8 0 1.440985 0.000793 2.147111 13 8 0 2.900434 -0.001246 0.034729 14 6 0 0.350290 1.424567 -0.685697 15 1 0 1.093649 1.108937 -1.412933 16 1 0 0.458786 2.469872 -0.415887 17 6 0 0.350524 -1.424852 -0.685611 18 1 0 0.459583 -2.469979 -0.415388 19 1 0 1.093655 -1.109005 -1.412996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463101 0.000000 3 C 2.503489 1.459717 0.000000 4 C 2.857049 2.457992 1.355772 0.000000 5 C 2.458089 2.857071 2.436499 1.449546 0.000000 6 C 1.459811 2.503534 2.827323 2.436488 1.355808 7 H 3.476230 2.181272 1.090169 2.138297 3.439582 8 H 3.945744 3.458612 2.139667 1.089785 2.181916 9 H 3.458734 3.945774 3.398206 2.181947 1.089794 10 H 2.181431 3.476349 3.917427 3.439632 2.138372 11 S 2.809163 2.809237 3.972304 4.809399 4.809414 12 O 3.478676 3.479061 4.256284 4.884460 4.884223 13 O 3.802282 3.801830 5.099754 6.055120 6.055470 14 C 1.375194 2.461786 3.763500 4.225912 3.705165 15 H 2.180765 2.828652 4.261320 4.950422 4.614318 16 H 2.149012 3.441835 4.623071 4.862666 4.060175 17 C 2.461671 1.375164 2.471328 3.705072 4.225897 18 H 3.441724 2.149055 2.721523 4.060261 4.862746 19 H 2.828398 2.180649 3.447725 4.614115 4.950286 6 7 8 9 10 6 C 0.000000 7 H 3.917367 0.000000 8 H 3.398188 2.498359 0.000000 9 H 2.139720 4.311055 2.465037 0.000000 10 H 1.090229 5.007376 4.311095 2.498440 0.000000 11 S 3.972288 4.462250 5.785560 5.785556 4.462232 12 O 4.255736 4.718533 5.733856 5.733476 4.717645 13 O 5.100504 5.485054 7.052170 7.052662 5.486298 14 C 2.471387 4.630994 5.314435 4.606490 2.679251 15 H 3.447875 4.972017 6.033376 5.561905 3.689846 16 H 2.721366 5.561537 5.925208 4.788651 2.488890 17 C 3.763475 2.679164 4.606380 5.314425 4.631030 18 H 4.623077 2.489126 4.788752 5.925289 5.561565 19 H 4.261160 3.689692 5.561687 6.033253 4.971919 11 12 13 14 15 11 S 0.000000 12 O 1.422897 0.000000 13 O 1.432871 2.567519 0.000000 14 C 2.400000 3.352843 3.009185 0.000000 15 H 2.485666 3.744668 2.567626 1.086773 0.000000 16 H 2.977128 3.691887 3.503017 1.085003 1.802580 17 C 2.400003 3.353488 3.007921 2.849420 2.738855 18 H 2.976719 3.692460 3.500714 3.905445 3.769055 19 H 2.485759 3.745217 2.566611 2.738712 2.217942 16 17 18 19 16 H 0.000000 17 C 3.905554 0.000000 18 H 4.939851 1.084990 0.000000 19 H 3.769038 1.086781 1.802642 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 -0.684853 -0.731245 0.602381 2 6 0 -0.684786 0.731856 0.601737 3 6 0 -1.844327 1.413778 0.034973 4 6 0 -2.909044 0.724779 -0.444375 5 6 0 -2.909185 -0.724767 -0.443804 6 6 0 -1.844559 -1.413544 0.036168 7 1 0 -1.825169 2.503775 0.038018 8 1 0 -3.788808 1.232435 -0.839259 9 1 0 -3.789009 -1.232602 -0.838346 10 1 0 -1.825555 -2.503601 0.040068 11 16 0 1.844883 -0.000381 -0.376227 12 8 0 1.728584 -0.001774 -1.794363 13 8 0 3.041359 0.001227 0.412165 14 6 0 0.448230 -1.424381 0.958533 15 1 0 1.140534 -1.108410 1.734389 16 1 0 0.574793 -2.469797 0.697154 17 6 0 0.448436 1.425038 0.957238 18 1 0 0.575565 2.470053 0.694589 19 1 0 1.140510 1.109532 1.733500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9817879 0.6768937 0.6342561 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 335.8423151223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_CHELE_MINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000341 -0.002342 0.000011 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.511137374042E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 1.0001 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 0.004335619 0.002408724 -0.002072515 2 6 0.004374078 -0.002345133 -0.002068700 3 6 -0.000614751 0.001159199 0.001364228 4 6 0.001977195 -0.000782141 -0.000834871 5 6 0.002025000 0.000808490 -0.000852556 6 6 -0.000601338 -0.001182015 0.001361775 7 1 -0.000242305 0.000146237 0.000146017 8 1 0.000305487 0.000062802 0.000055232 9 1 0.000312775 -0.000066162 0.000050716 10 1 -0.000239114 -0.000184101 0.000142123 11 16 0.008330547 -0.000016123 -0.001489013 12 8 -0.002443889 -0.000000712 -0.001466994 13 8 -0.002894085 0.000019346 0.003237707 14 6 -0.006584735 -0.001110803 0.001660849 15 1 0.000010096 -0.000441266 0.001186343 16 1 -0.000753328 -0.000344918 -0.001629819 17 6 -0.006553015 0.001101279 0.001668305 18 1 -0.000764167 0.000334956 -0.001646603 19 1 0.000019929 0.000432342 0.001187778 ------------------------------------------------------------------- Cartesian Forces: Max 0.008330547 RMS 0.002212239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006408129 RMS 0.001218500 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= -1.20D-03 DEPred=-1.13D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 1.6971D+00 8.7006D-01 Trust test= 1.07D+00 RLast= 2.90D-01 DXMaxT set to 1.01D+00 ITU= 1 1 0 1 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.01329 0.01623 0.01754 0.01966 Eigenvalues --- 0.02053 0.02129 0.02141 0.02148 0.02228 Eigenvalues --- 0.02628 0.03010 0.03998 0.04392 0.04643 Eigenvalues --- 0.05321 0.05575 0.07244 0.08306 0.08436 Eigenvalues --- 0.09144 0.12046 0.15823 0.15995 0.16000 Eigenvalues --- 0.16060 0.20828 0.21353 0.21995 0.22575 Eigenvalues --- 0.24058 0.32979 0.34421 0.34774 0.34780 Eigenvalues --- 0.34990 0.35068 0.36095 0.36127 0.36128 Eigenvalues --- 0.36553 0.38314 0.40757 0.43804 0.44998 Eigenvalues --- 0.45870 0.46727 1.07603 1.102171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.72187700D-03 EMin= 1.07206354D-03 Quartic linear search produced a step of 0.17664. Iteration 1 RMS(Cart)= 0.12217124 RMS(Int)= 0.00798640 Iteration 2 RMS(Cart)= 0.00882366 RMS(Int)= 0.00141728 Iteration 3 RMS(Cart)= 0.00004747 RMS(Int)= 0.00141654 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00141654 Iteration 1 RMS(Cart)= 0.00006677 RMS(Int)= 0.00001354 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00001391 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76486 -0.00020 -0.00400 -0.01231 -0.01771 2.74715 R2 2.75864 -0.00106 -0.00348 -0.01093 -0.01471 2.74393 R3 2.59874 -0.00641 0.00226 -0.06707 -0.06517 2.53357 R4 2.75847 -0.00099 -0.00349 -0.01072 -0.01451 2.74396 R5 2.59868 -0.00637 0.00235 -0.06590 -0.06394 2.53474 R6 2.56204 -0.00269 0.00158 -0.01402 -0.01211 2.54993 R7 2.06012 -0.00015 0.00015 -0.00041 -0.00025 2.05987 R8 2.73924 -0.00047 -0.00158 0.00947 0.00853 2.74778 R9 2.05940 -0.00027 -0.00030 -0.00263 -0.00293 2.05647 R10 2.56211 -0.00273 0.00158 -0.01431 -0.01241 2.54970 R11 2.05941 -0.00027 -0.00030 -0.00265 -0.00295 2.05646 R12 2.06023 -0.00019 0.00016 -0.00054 -0.00038 2.05986 R13 2.68889 -0.00109 0.00041 0.00196 0.00237 2.69125 R14 2.70773 -0.00411 -0.00098 -0.00790 -0.00887 2.69886 R15 4.53534 0.00123 0.00000 0.00000 0.00000 4.53534 R16 4.53535 0.00123 0.00000 0.00000 0.00000 4.53535 R17 2.05370 -0.00066 -0.00082 -0.00591 -0.00673 2.04698 R18 2.05036 -0.00081 0.00024 0.00021 0.00045 2.05081 R19 2.05033 -0.00081 0.00024 0.00034 0.00058 2.05092 R20 2.05372 -0.00066 -0.00082 -0.00590 -0.00672 2.04700 A1 2.05698 -0.00014 0.00097 0.00543 0.00702 2.06400 A2 2.09914 0.00128 0.00103 -0.02055 -0.02364 2.07550 A3 2.11698 -0.00117 -0.00122 0.01430 0.01649 2.13347 A4 2.05703 -0.00015 0.00095 0.00526 0.00685 2.06388 A5 2.09902 0.00128 0.00106 -0.02054 -0.02362 2.07539 A6 2.11705 -0.00116 -0.00123 0.01445 0.01664 2.13369 A7 2.12198 -0.00018 -0.00017 -0.00697 -0.00801 2.11397 A8 2.03985 0.00038 -0.00082 -0.00696 -0.00737 2.03248 A9 2.12105 -0.00019 0.00105 0.01363 0.01509 2.13614 A10 2.10381 0.00030 -0.00058 0.00190 0.00136 2.10518 A11 2.12393 -0.00022 0.00078 0.00736 0.00807 2.13200 A12 2.05544 -0.00008 -0.00020 -0.00928 -0.00953 2.04591 A13 2.10375 0.00032 -0.00059 0.00198 0.00144 2.10519 A14 2.05548 -0.00009 -0.00019 -0.00928 -0.00954 2.04594 A15 2.12395 -0.00023 0.00078 0.00729 0.00801 2.13196 A16 2.12195 -0.00016 -0.00018 -0.00692 -0.00797 2.11398 A17 2.03989 0.00036 -0.00081 -0.00700 -0.00741 2.03248 A18 2.12104 -0.00020 0.00105 0.01363 0.01509 2.13613 A19 2.23525 0.00011 0.00201 0.03240 0.03678 2.27203 A20 2.10150 -0.00143 -0.01079 -0.06366 -0.07981 2.02170 A21 2.10224 -0.00143 -0.01094 -0.06482 -0.08101 2.02122 A22 1.75238 0.00168 0.01022 0.05842 0.07023 1.82262 A23 1.75126 0.00169 0.01041 0.05990 0.07185 1.82311 A24 1.27112 -0.00065 0.00082 -0.04701 -0.05075 1.22037 A25 1.60720 -0.00085 0.00080 -0.05027 -0.05152 1.55568 A26 2.16908 0.00008 -0.00041 0.00581 0.00405 2.17313 A27 2.11690 -0.00009 0.00001 0.01277 0.01461 2.13151 A28 1.42409 0.00007 0.00655 -0.00232 0.00512 1.42921 A29 1.94962 0.00097 0.00098 0.06807 0.07000 2.01962 A30 1.95822 0.00000 -0.00187 -0.02137 -0.02388 1.93434 A31 1.60727 -0.00086 0.00077 -0.05058 -0.05184 1.55543 A32 2.11703 -0.00009 0.00001 0.01300 0.01487 2.13191 A33 2.16891 0.00008 -0.00036 0.00597 0.00424 2.17315 A34 1.94912 0.00098 0.00098 0.06811 0.07002 2.01914 A35 1.42418 0.00008 0.00655 -0.00219 0.00526 1.42944 A36 1.95833 -0.00001 -0.00191 -0.02171 -0.02426 1.93407 D1 0.00000 0.00000 -0.00003 -0.00011 -0.00014 -0.00014 D2 -2.99142 0.00029 -0.00511 0.00464 -0.00070 -2.99212 D3 2.99147 -0.00029 0.00508 -0.00490 0.00042 2.99189 D4 0.00005 0.00000 0.00000 -0.00014 -0.00014 -0.00009 D5 -0.03145 0.00006 0.00498 0.01255 0.01742 -0.01403 D6 3.13615 -0.00005 0.00274 0.02493 0.02751 -3.11952 D7 -3.02131 0.00014 -0.00044 0.02055 0.02050 -3.00081 D8 0.14630 0.00002 -0.00267 0.03293 0.03059 0.17689 D9 -0.78266 -0.00035 0.00186 -0.08770 -0.08538 -0.86804 D10 0.63534 -0.00085 0.01040 -0.12529 -0.11526 0.52008 D11 -2.82604 -0.00090 0.00010 -0.14011 -0.13977 -2.96581 D12 2.20356 -0.00055 0.00739 -0.09356 -0.08581 2.11775 D13 -2.66162 -0.00105 0.01593 -0.13116 -0.11569 -2.77731 D14 0.16018 -0.00111 0.00563 -0.14598 -0.14020 0.01998 D15 0.03148 -0.00007 -0.00493 -0.01239 -0.01723 0.01426 D16 -3.13622 0.00005 -0.00269 -0.02469 -0.02722 3.11975 D17 3.02126 -0.00014 0.00045 -0.02037 -0.02031 3.00095 D18 -0.14644 -0.00002 0.00270 -0.03267 -0.03030 -0.17675 D19 0.78260 0.00035 -0.00187 0.08786 0.08555 0.86815 D20 2.82547 0.00092 -0.00013 0.14019 0.13983 2.96530 D21 -0.63557 0.00085 -0.01038 0.12551 0.11551 -0.52006 D22 -2.20357 0.00055 -0.00736 0.09372 0.08601 -2.11756 D23 -0.16069 0.00112 -0.00563 0.14605 0.14029 -0.02041 D24 2.66145 0.00105 -0.01587 0.13137 0.11596 2.77741 D25 -0.03234 0.00006 0.00514 0.01284 0.01781 -0.01453 D26 3.10762 0.00016 0.00376 0.00041 0.00405 3.11167 D27 3.13658 -0.00007 0.00283 0.02604 0.02877 -3.11784 D28 -0.00665 0.00003 0.00146 0.01360 0.01500 0.00835 D29 0.00005 0.00000 -0.00001 -0.00002 -0.00003 0.00002 D30 3.14009 0.00010 -0.00134 -0.01205 -0.01321 3.12688 D31 -3.13997 -0.00010 0.00131 0.01192 0.01305 -3.12691 D32 0.00007 0.00000 -0.00001 -0.00010 -0.00012 -0.00005 D33 0.03227 -0.00006 -0.00514 -0.01286 -0.01784 0.01443 D34 -3.13655 0.00007 -0.00284 -0.02615 -0.02890 3.11774 D35 -3.10771 -0.00016 -0.00376 -0.00034 -0.00398 -3.11170 D36 0.00666 -0.00003 -0.00147 -0.01363 -0.01504 -0.00839 D37 -1.16100 0.00117 0.00973 0.19115 0.19834 -0.96267 D38 2.95176 0.00096 0.01077 0.17739 0.18595 3.13771 D39 1.02100 0.00094 0.01046 0.20180 0.20958 1.23058 D40 2.56383 0.00048 0.00553 0.13589 0.14132 2.70515 D41 0.39341 0.00027 0.00657 0.12213 0.12893 0.52234 D42 -1.53735 0.00025 0.00626 0.14654 0.15256 -1.38478 D43 0.85836 -0.00073 -0.00252 0.09611 0.09458 0.95294 D44 -1.31206 -0.00094 -0.00148 0.08235 0.08220 -1.22986 D45 3.04037 -0.00096 -0.00179 0.10676 0.10583 -3.13699 D46 1.16007 -0.00116 -0.00952 -0.18960 -0.19653 0.96354 D47 -1.02197 -0.00094 -0.01024 -0.20037 -0.20791 -1.22988 D48 -2.95288 -0.00096 -0.01050 -0.17564 -0.18392 -3.13680 D49 -2.56539 -0.00046 -0.00524 -0.13374 -0.13884 -2.70423 D50 1.53576 -0.00024 -0.00595 -0.14451 -0.15022 1.38554 D51 -0.39515 -0.00025 -0.00621 -0.11979 -0.12623 -0.52138 D52 -0.85841 0.00074 0.00255 -0.09589 -0.09431 -0.95271 D53 -3.04044 0.00096 0.00184 -0.10667 -0.10569 3.13705 D54 1.31183 0.00095 0.00158 -0.08194 -0.08170 1.23013 Item Value Threshold Converged? Maximum Force 0.006473 0.000450 NO RMS Force 0.001218 0.000300 NO Maximum Displacement 0.764839 0.001800 NO RMS Displacement 0.124947 0.001200 NO Predicted change in Energy=-3.007077D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788014 0.726543 -0.439933 2 6 0 -0.787943 -0.727185 -0.439892 3 6 0 -1.951211 -1.414539 0.091870 4 6 0 -3.014075 -0.727250 0.559563 5 6 0 -3.014081 0.726810 0.559404 6 6 0 -1.951336 1.413960 0.091590 7 1 0 -1.929001 -2.503833 0.058332 8 1 0 -3.905415 -1.225014 0.936399 9 1 0 -3.905425 1.224676 0.936081 10 1 0 -1.929203 2.503240 0.057741 11 16 0 1.534983 -0.000167 0.799345 12 8 0 1.036249 -0.000916 2.133313 13 8 0 2.879751 0.000800 0.318425 14 6 0 0.340106 1.374890 -0.763181 15 1 0 1.094422 0.993680 -1.440707 16 1 0 0.449302 2.446041 -0.627320 17 6 0 0.340800 -1.375611 -0.763375 18 1 0 0.450800 -2.446700 -0.627216 19 1 0 1.095004 -0.994273 -1.440970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453727 0.000000 3 C 2.494007 1.452040 0.000000 4 C 2.840396 2.440199 1.349364 0.000000 5 C 2.440091 2.840490 2.435910 1.454060 0.000000 6 C 1.452025 2.494084 2.828499 2.435815 1.349241 7 H 3.462000 2.169497 1.090036 2.141229 3.444637 8 H 3.926964 3.443928 2.137302 1.088237 2.178581 9 H 3.443806 3.927054 3.390738 2.178597 1.088233 10 H 2.169480 3.462045 3.917989 3.444537 2.141104 11 S 2.731343 2.731346 3.828122 4.613033 4.613030 12 O 3.237086 3.236746 3.884680 4.405607 4.405899 13 O 3.815012 3.815362 5.039118 5.943517 5.943266 14 C 1.340709 2.407432 3.709739 4.173629 3.663306 15 H 2.148599 2.739763 4.174229 4.882870 4.577276 16 H 2.126673 3.411050 4.602583 4.844940 4.044636 17 C 2.407880 1.341327 2.446686 3.664112 4.174343 18 H 3.411628 2.127512 2.711475 4.046024 4.846094 19 H 2.740262 2.149182 3.435935 4.577987 4.883461 6 7 8 9 10 6 C 0.000000 7 H 3.917998 0.000000 8 H 3.390621 2.512487 0.000000 9 H 2.137162 4.310275 2.449690 0.000000 10 H 1.090030 5.007072 4.310142 2.512302 0.000000 11 S 3.828197 4.337814 5.578258 5.578260 4.337927 12 O 3.885379 4.400323 5.229824 5.230257 4.401443 13 O 5.038638 5.428161 6.922643 6.922282 5.427357 14 C 2.445990 4.568175 5.260467 4.575434 2.663992 15 H 3.435288 4.860123 5.964193 5.540844 3.696813 16 H 2.710181 5.534229 5.906387 4.785353 2.475856 17 C 3.710331 2.664598 4.576270 5.261185 4.568657 18 H 4.603437 2.477235 4.786859 5.907588 5.534933 19 H 4.174746 3.697470 5.541598 5.964763 4.860510 11 12 13 14 15 11 S 0.000000 12 O 1.424151 0.000000 13 O 1.428176 2.586952 0.000000 14 C 2.400000 3.281331 3.083471 0.000000 15 H 2.489911 3.710286 2.695878 1.083214 0.000000 16 H 3.032822 3.735398 3.575013 1.085240 1.785254 17 C 2.400003 3.280890 3.084003 2.750500 2.576871 18 H 3.032499 3.734318 3.575514 3.825609 3.593359 19 H 2.490149 3.710217 2.696473 2.577246 1.987953 16 17 18 19 16 H 0.000000 17 C 3.825612 0.000000 18 H 4.892741 1.085298 0.000000 19 H 3.593705 1.083225 1.785144 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 -0.633002 -0.727030 0.667844 2 6 0 -0.632979 0.726697 0.668324 3 6 0 -1.758584 1.414227 0.061087 4 6 0 -2.788189 0.727092 -0.476072 5 6 0 -2.788154 -0.726968 -0.476430 6 6 0 -1.758627 -1.414272 0.060356 7 1 0 -1.738678 2.503509 0.096406 8 1 0 -3.652693 1.224979 -0.910817 9 1 0 -3.652638 -1.224710 -0.911369 10 1 0 -1.738741 -2.503563 0.095207 11 16 0 1.766796 0.000149 -0.414938 12 8 0 1.357315 0.001367 -1.778950 13 8 0 3.076839 -0.000974 0.153807 14 6 0 0.471312 -1.375479 1.064714 15 1 0 1.179186 -0.994502 1.790747 16 1 0 0.589285 -2.446580 0.935987 17 6 0 0.471893 1.375021 1.065929 18 1 0 0.590614 2.446160 0.937718 19 1 0 1.179679 0.993451 1.791753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9585985 0.7194386 0.6816776 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 339.2668141326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_CHELE_MINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 -0.000467 -0.015278 0.000006 Ang= -1.75 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) = 0.679079720624E-02 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 1.0002 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 -0.018476762 -0.002192134 0.003758015 2 6 -0.017892935 0.001748847 0.003595209 3 6 -0.004990671 -0.005627767 0.000585585 4 6 -0.003314653 0.001634090 0.000918030 5 6 -0.003426819 -0.001708499 0.000958132 6 6 -0.004969064 0.005690418 0.000574933 7 1 -0.001157405 -0.000431913 0.001534957 8 1 -0.000163463 -0.000810617 0.000701707 9 1 -0.000175855 0.000805876 0.000707823 10 1 -0.001154418 0.000443913 0.001534997 11 16 0.013452157 -0.000004077 0.009472217 12 8 0.000606274 0.000003101 -0.002133673 13 8 -0.003039804 -0.000007616 0.001939955 14 6 0.018003830 0.025312739 -0.012614521 15 1 0.003664687 -0.000163818 -0.001155341 16 1 0.001049156 0.000579008 0.001570067 17 6 0.017403285 -0.024946629 -0.012375621 18 1 0.000971485 -0.000510501 0.001569722 19 1 0.003610977 0.000185580 -0.001142191 ------------------------------------------------------------------- Cartesian Forces: Max 0.025312739 RMS 0.007699055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032853492 RMS 0.005443201 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 11 13 12 DE= 1.68D-03 DEPred=-3.01D-03 R=-5.58D-01 Trust test=-5.58D-01 RLast= 7.94D-01 DXMaxT set to 5.05D-01 ITU= -1 1 1 0 1 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63600. Iteration 1 RMS(Cart)= 0.08002705 RMS(Int)= 0.00305313 Iteration 2 RMS(Cart)= 0.00339472 RMS(Int)= 0.00032012 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00032010 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032010 Iteration 1 RMS(Cart)= 0.00001907 RMS(Int)= 0.00000382 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74715 0.01665 0.01127 0.00000 0.01162 2.75877 R2 2.74393 0.01090 0.00936 0.00000 0.00943 2.75336 R3 2.53357 0.03285 0.04145 0.00000 0.04155 2.57512 R4 2.74396 0.01082 0.00923 0.00000 0.00930 2.75325 R5 2.53474 0.03209 0.04067 0.00000 0.04078 2.57552 R6 2.54993 0.00453 0.00770 0.00000 0.00763 2.55756 R7 2.05987 0.00036 0.00016 0.00000 0.00016 2.06003 R8 2.74778 0.00157 -0.00543 0.00000 -0.00557 2.74220 R9 2.05647 0.00075 0.00186 0.00000 0.00186 2.05833 R10 2.54970 0.00467 0.00789 0.00000 0.00782 2.55751 R11 2.05646 0.00076 0.00188 0.00000 0.00188 2.05834 R12 2.05986 0.00037 0.00024 0.00000 0.00024 2.06010 R13 2.69125 -0.00221 -0.00151 0.00000 -0.00151 2.68975 R14 2.69886 -0.00352 0.00564 0.00000 0.00564 2.70450 R15 4.53534 0.01180 0.00000 0.00000 0.00000 4.53534 R16 4.53535 0.01180 0.00000 0.00000 0.00000 4.53535 R17 2.04698 0.00333 0.00428 0.00000 0.00428 2.05126 R18 2.05081 0.00087 -0.00029 0.00000 -0.00029 2.05052 R19 2.05092 0.00080 -0.00037 0.00000 -0.00037 2.05055 R20 2.04700 0.00329 0.00427 0.00000 0.00427 2.05127 A1 2.06400 -0.00265 -0.00446 0.00000 -0.00462 2.05938 A2 2.07550 -0.00049 0.01503 0.00000 0.01599 2.09149 A3 2.13347 0.00295 -0.01049 0.00000 -0.01128 2.12219 A4 2.06388 -0.00262 -0.00436 0.00000 -0.00451 2.05936 A5 2.07539 -0.00036 0.01502 0.00000 0.01598 2.09138 A6 2.13369 0.00279 -0.01058 0.00000 -0.01138 2.12231 A7 2.11397 0.00085 0.00510 0.00000 0.00529 2.11926 A8 2.03248 0.00132 0.00469 0.00000 0.00459 2.03708 A9 2.13614 -0.00215 -0.00960 0.00000 -0.00969 2.12645 A10 2.10518 0.00182 -0.00087 0.00000 -0.00088 2.10430 A11 2.13200 -0.00144 -0.00514 0.00000 -0.00512 2.12688 A12 2.04591 -0.00036 0.00606 0.00000 0.00608 2.05199 A13 2.10519 0.00180 -0.00091 0.00000 -0.00093 2.10426 A14 2.04594 -0.00036 0.00607 0.00000 0.00608 2.05202 A15 2.13196 -0.00142 -0.00509 0.00000 -0.00508 2.12688 A16 2.11398 0.00080 0.00507 0.00000 0.00527 2.11925 A17 2.03248 0.00134 0.00471 0.00000 0.00462 2.03710 A18 2.13613 -0.00212 -0.00960 0.00000 -0.00969 2.12644 A19 2.27203 0.00116 -0.02339 0.00000 -0.02391 2.24812 A20 2.02170 -0.00286 0.05076 0.00000 0.05197 2.07366 A21 2.02122 -0.00293 0.05153 0.00000 0.05271 2.07393 A22 1.82262 -0.00028 -0.04467 0.00000 -0.04508 1.77754 A23 1.82311 -0.00022 -0.04570 0.00000 -0.04609 1.77702 A24 1.22037 0.00878 0.03228 0.00000 0.03333 1.25371 A25 1.55568 -0.00167 0.03276 0.00000 0.03327 1.58895 A26 2.17313 0.00048 -0.00258 0.00000 -0.00231 2.17082 A27 2.13151 0.00047 -0.00929 0.00000 -0.00971 2.12180 A28 1.42921 -0.00160 -0.00326 0.00000 -0.00347 1.42575 A29 2.01962 0.00160 -0.04452 0.00000 -0.04476 1.97486 A30 1.93434 -0.00034 0.01519 0.00000 0.01532 1.94966 A31 1.55543 -0.00154 0.03297 0.00000 0.03347 1.58890 A32 2.13191 0.00033 -0.00946 0.00000 -0.00988 2.12202 A33 2.17315 0.00055 -0.00270 0.00000 -0.00242 2.17073 A34 2.01914 0.00159 -0.04453 0.00000 -0.04477 1.97438 A35 1.42944 -0.00166 -0.00335 0.00000 -0.00356 1.42588 A36 1.93407 -0.00029 0.01543 0.00000 0.01556 1.94963 D1 -0.00014 0.00000 0.00009 0.00000 0.00009 -0.00005 D2 -2.99212 0.00118 0.00045 0.00000 0.00049 -2.99163 D3 2.99189 -0.00117 -0.00027 0.00000 -0.00031 2.99158 D4 -0.00009 0.00001 0.00009 0.00000 0.00009 0.00000 D5 -0.01403 -0.00027 -0.01108 0.00000 -0.01105 -0.02509 D6 -3.11952 -0.00093 -0.01750 0.00000 -0.01746 -3.13698 D7 -3.00081 0.00127 -0.01304 0.00000 -0.01313 -3.01394 D8 0.17689 0.00061 -0.01946 0.00000 -0.01953 0.15736 D9 -0.86804 0.00405 0.05430 0.00000 0.05418 -0.81385 D10 0.52008 0.00085 0.07330 0.00000 0.07339 0.59347 D11 -2.96581 0.00312 0.08889 0.00000 0.08883 -2.87698 D12 2.11775 0.00232 0.05458 0.00000 0.05449 2.17224 D13 -2.77731 -0.00088 0.07358 0.00000 0.07369 -2.70362 D14 0.01998 0.00138 0.08917 0.00000 0.08913 0.10911 D15 0.01426 0.00027 0.01096 0.00000 0.01093 0.02519 D16 3.11975 0.00093 0.01731 0.00000 0.01727 3.13701 D17 3.00095 -0.00126 0.01292 0.00000 0.01301 3.01396 D18 -0.17675 -0.00060 0.01927 0.00000 0.01935 -0.15740 D19 0.86815 -0.00406 -0.05441 0.00000 -0.05430 0.81385 D20 2.96530 -0.00309 -0.08893 0.00000 -0.08887 2.87643 D21 -0.52006 -0.00088 -0.07346 0.00000 -0.07355 -0.59361 D22 -2.11756 -0.00233 -0.05470 0.00000 -0.05462 -2.17217 D23 -0.02041 -0.00136 -0.08922 0.00000 -0.08918 -0.10959 D24 2.77741 0.00085 -0.07375 0.00000 -0.07386 2.70355 D25 -0.01453 -0.00031 -0.01133 0.00000 -0.01129 -0.02582 D26 3.11167 0.00053 -0.00258 0.00000 -0.00255 3.10912 D27 -3.11784 -0.00109 -0.01830 0.00000 -0.01828 -3.13612 D28 0.00835 -0.00025 -0.00954 0.00000 -0.00953 -0.00118 D29 0.00002 0.00000 0.00002 0.00000 0.00002 0.00004 D30 3.12688 0.00079 0.00840 0.00000 0.00836 3.13524 D31 -3.12691 -0.00079 -0.00830 0.00000 -0.00826 -3.13518 D32 -0.00005 0.00000 0.00008 0.00000 0.00008 0.00003 D33 0.01443 0.00031 0.01134 0.00000 0.01131 0.02574 D34 3.11774 0.00109 0.01838 0.00000 0.01836 3.13610 D35 -3.11170 -0.00053 0.00253 0.00000 0.00251 -3.10919 D36 -0.00839 0.00025 0.00957 0.00000 0.00956 0.00117 D37 -0.96267 -0.00092 -0.12614 0.00000 -0.12564 -1.08831 D38 3.13771 -0.00191 -0.11827 0.00000 -0.11782 3.01989 D39 1.23058 -0.00083 -0.13330 0.00000 -0.13274 1.09784 D40 2.70515 0.00131 -0.08988 0.00000 -0.08984 2.61530 D41 0.52234 0.00032 -0.08200 0.00000 -0.08203 0.44032 D42 -1.38478 0.00140 -0.09703 0.00000 -0.09694 -1.48173 D43 0.95294 -0.00025 -0.06015 0.00000 -0.06039 0.89256 D44 -1.22986 -0.00124 -0.05228 0.00000 -0.05257 -1.28243 D45 -3.13699 -0.00016 -0.06731 0.00000 -0.06749 3.07871 D46 0.96354 0.00086 0.12500 0.00000 0.12449 1.08802 D47 -1.22988 0.00085 0.13223 0.00000 0.13168 -1.09821 D48 -3.13680 0.00190 0.11698 0.00000 0.11653 -3.02027 D49 -2.70423 -0.00137 0.08830 0.00000 0.08826 -2.61596 D50 1.38554 -0.00138 0.09554 0.00000 0.09545 1.48099 D51 -0.52138 -0.00033 0.08028 0.00000 0.08031 -0.44107 D52 -0.95271 0.00011 0.05998 0.00000 0.06021 -0.89250 D53 3.13705 0.00010 0.06722 0.00000 0.06740 -3.07873 D54 1.23013 0.00115 0.05196 0.00000 0.05225 1.28239 Item Value Threshold Converged? Maximum Force 0.032230 0.000450 NO RMS Force 0.005238 0.000300 NO Maximum Displacement 0.488437 0.001800 NO RMS Displacement 0.080145 0.001200 NO Predicted change in Energy=-9.198557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798479 0.729641 -0.419764 2 6 0 -0.798402 -0.730237 -0.419740 3 6 0 -1.982361 -1.414132 0.083508 4 6 0 -3.065918 -0.725926 0.512425 5 6 0 -3.066019 0.725185 0.512397 6 6 0 -1.982569 1.413475 0.083413 7 1 0 -1.961692 -2.503971 0.069922 8 1 0 -3.965880 -1.230112 0.862094 9 1 0 -3.966029 1.229295 0.862067 10 1 0 -1.962039 2.503353 0.069761 11 16 0 1.611602 -0.000054 0.761229 12 8 0 1.294719 0.000180 2.148860 13 8 0 2.898535 -0.000491 0.135106 14 6 0 0.346287 1.407613 -0.714390 15 1 0 1.094171 1.068308 -1.424181 16 1 0 0.453836 2.464301 -0.492436 17 6 0 0.346686 -1.408069 -0.714406 18 1 0 0.454878 -2.464625 -0.492079 19 1 0 1.094389 -1.068582 -1.424315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459878 0.000000 3 C 2.500124 1.456959 0.000000 4 C 2.851128 2.451649 1.353400 0.000000 5 C 2.451669 2.851179 2.436173 1.451112 0.000000 6 C 1.457013 2.500184 2.827607 2.436131 1.353378 7 H 3.471183 2.176958 1.090121 2.139291 3.441333 8 H 3.939064 3.453389 2.138787 1.089222 2.180648 9 H 3.453421 3.939119 3.395408 2.180674 1.089226 10 H 2.177053 3.471278 3.917561 3.441329 2.139294 11 S 2.781311 2.781361 3.921159 4.740041 4.740046 12 O 3.392848 3.392988 4.123737 4.713842 4.713776 13 O 3.809053 3.808900 5.081750 6.020243 6.020370 14 C 1.362695 2.442854 3.744527 4.207161 3.689789 15 H 2.169256 2.797409 4.230920 4.927074 4.601657 16 H 2.140705 3.431975 4.616167 4.855508 4.052603 17 C 2.442953 1.362905 2.461943 3.690027 4.207419 18 H 3.432123 2.141038 2.715690 4.053160 4.855984 19 H 2.797442 2.169402 3.443737 4.601796 4.927216 6 7 8 9 10 6 C 0.000000 7 H 3.917525 0.000000 8 H 3.395353 2.503402 0.000000 9 H 2.138769 4.310700 2.459407 0.000000 10 H 1.090157 5.007324 4.310677 2.503387 0.000000 11 S 3.921169 4.417685 5.712401 5.712393 4.417702 12 O 4.123602 4.604017 5.553674 5.553560 4.603803 13 O 5.082042 5.467492 7.011467 7.011639 5.467969 14 C 2.461726 4.608948 5.295062 4.594897 2.672809 15 H 3.443590 4.932730 6.009485 5.555040 3.692104 16 H 2.715125 5.552905 5.917544 4.784884 2.480734 17 C 3.744737 2.672973 4.595133 5.295325 4.609159 18 H 4.616492 2.481372 4.785490 5.918038 5.553193 19 H 4.231020 3.692251 5.555185 6.009626 4.932823 11 12 13 14 15 11 S 0.000000 12 O 1.423354 0.000000 13 O 1.431162 2.574380 0.000000 14 C 2.400000 3.328451 3.036177 0.000000 15 H 2.486996 3.734667 2.613319 1.085478 0.000000 16 H 2.997523 3.708830 3.527827 1.085089 1.796378 17 C 2.400003 3.328697 3.035601 2.815682 2.682342 18 H 2.997148 3.708794 3.526581 3.880134 3.709330 19 H 2.487139 3.734965 2.612959 2.682386 2.136891 16 17 18 19 16 H 0.000000 17 C 3.880206 0.000000 18 H 4.928926 1.085102 0.000000 19 H 3.709443 1.085487 1.796378 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 -0.666742 -0.729780 0.626738 2 6 0 -0.666684 0.730099 0.626487 3 6 0 -1.814147 1.413884 0.044683 4 6 0 -2.866412 0.725584 -0.455992 5 6 0 -2.866493 -0.725527 -0.455741 6 6 0 -1.814321 -1.413723 0.045212 7 1 0 -1.794455 2.503727 0.059455 8 1 0 -3.740841 1.229693 -0.865446 9 1 0 -3.740955 -1.229714 -0.865039 10 1 0 -1.794739 -2.503598 0.060386 11 16 0 1.817264 -0.000209 -0.389693 12 8 0 1.594375 -0.000670 -1.795486 13 8 0 3.059198 0.000358 0.321522 14 6 0 0.455639 -1.407677 0.997756 15 1 0 1.154114 -1.068242 1.756161 16 1 0 0.577880 -2.464396 0.783701 17 6 0 0.455996 1.408005 0.997353 18 1 0 0.578873 2.464529 0.782634 19 1 0 1.154292 1.068649 1.755971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720447 0.6915198 0.6504831 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 337.0059980334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_CHELE_MINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000163 -0.005418 0.000006 Ang= -0.62 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.000305 0.009875 0.000000 Ang= 1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.441873963877E-02 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.0001 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 -0.002951484 0.000826234 -0.000421237 2 6 -0.002740389 -0.000934661 -0.000465244 3 6 -0.002212511 -0.001263764 0.001122973 4 6 0.000056992 0.000000712 -0.000279760 5 6 0.000046935 -0.000010676 -0.000279145 6 6 -0.002195587 0.001270375 0.001118651 7 1 -0.000595780 -0.000062906 0.000642108 8 1 0.000124176 -0.000259527 0.000281807 9 1 0.000124172 0.000255592 0.000280962 10 1 -0.000592546 0.000042929 0.000639975 11 16 0.010370371 -0.000009961 0.002585885 12 8 -0.001466660 -0.000000515 -0.001959237 13 8 -0.003026476 0.000007652 0.002672557 14 6 0.001426041 0.007818642 -0.002965758 15 1 0.001271262 -0.000332697 0.000432060 16 1 -0.000058982 -0.000103062 -0.000472504 17 6 0.001255681 -0.007700644 -0.002885994 18 1 -0.000093511 0.000121488 -0.000485035 19 1 0.001258298 0.000334791 0.000436935 ------------------------------------------------------------------- Cartesian Forces: Max 0.010370371 RMS 0.002360542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006708823 RMS 0.001499010 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 11 13 12 14 ITU= 0 -1 1 1 0 1 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00654 0.01457 0.01640 0.01759 0.01836 Eigenvalues --- 0.02054 0.02089 0.02140 0.02149 0.02179 Eigenvalues --- 0.02552 0.02616 0.04033 0.04218 0.04227 Eigenvalues --- 0.05240 0.05520 0.07327 0.08350 0.08499 Eigenvalues --- 0.08972 0.12371 0.15863 0.15993 0.16000 Eigenvalues --- 0.16074 0.20593 0.21154 0.21996 0.22577 Eigenvalues --- 0.24049 0.32611 0.34316 0.34774 0.34780 Eigenvalues --- 0.34990 0.35049 0.36093 0.36127 0.36128 Eigenvalues --- 0.36624 0.40763 0.42667 0.43798 0.45871 Eigenvalues --- 0.46451 0.67168 1.06959 1.099681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.20846157D-03 EMin= 6.53801369D-03 Quartic linear search produced a step of -0.00027. Iteration 1 RMS(Cart)= 0.03976630 RMS(Int)= 0.00157857 Iteration 2 RMS(Cart)= 0.00146986 RMS(Int)= 0.00042537 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00042537 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042537 Iteration 1 RMS(Cart)= 0.00003609 RMS(Int)= 0.00000736 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000756 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75877 0.00555 0.00000 0.01265 0.01228 2.77105 R2 2.75336 0.00331 0.00000 0.00537 0.00539 2.75874 R3 2.57512 0.00671 0.00001 0.00311 0.00291 2.57804 R4 2.75325 0.00332 0.00000 0.00546 0.00548 2.75873 R5 2.57552 0.00648 0.00001 0.00258 0.00239 2.57791 R6 2.55756 -0.00010 0.00000 -0.00557 -0.00558 2.55197 R7 2.06003 0.00004 0.00000 0.00048 0.00048 2.06051 R8 2.74220 0.00035 0.00000 0.00038 0.00035 2.74255 R9 2.05833 0.00011 0.00000 -0.00064 -0.00064 2.05769 R10 2.55751 -0.00008 0.00000 -0.00562 -0.00563 2.55189 R11 2.05834 0.00011 0.00000 -0.00066 -0.00065 2.05768 R12 2.06010 0.00002 0.00000 0.00037 0.00037 2.06047 R13 2.68975 -0.00158 0.00000 0.00000 0.00000 2.68975 R14 2.70450 -0.00389 0.00000 -0.00898 -0.00898 2.69553 R15 4.53534 0.00483 0.00000 0.00000 0.00000 4.53534 R16 4.53535 0.00483 0.00000 0.00000 0.00000 4.53535 R17 2.05126 0.00070 0.00000 -0.00095 -0.00095 2.05030 R18 2.05052 -0.00020 0.00000 0.00090 0.00090 2.05143 R19 2.05055 -0.00023 0.00000 0.00088 0.00088 2.05142 R20 2.05127 0.00069 0.00000 -0.00100 -0.00100 2.05027 A1 2.05938 -0.00099 0.00000 -0.00412 -0.00408 2.05530 A2 2.09149 0.00050 0.00000 0.01223 0.01194 2.10343 A3 2.12219 0.00041 0.00000 -0.01166 -0.01172 2.11047 A4 2.05936 -0.00098 0.00000 -0.00402 -0.00399 2.05538 A5 2.09138 0.00054 0.00000 0.01220 0.01192 2.10329 A6 2.12231 0.00037 0.00000 -0.01171 -0.01177 2.11055 A7 2.11926 0.00017 0.00000 0.00341 0.00340 2.12266 A8 2.03708 0.00074 0.00000 -0.00048 -0.00051 2.03656 A9 2.12645 -0.00090 0.00000 -0.00258 -0.00262 2.12383 A10 2.10430 0.00082 0.00000 0.00070 0.00066 2.10496 A11 2.12688 -0.00065 0.00000 0.00222 0.00220 2.12909 A12 2.05199 -0.00016 0.00000 -0.00285 -0.00286 2.04913 A13 2.10426 0.00082 0.00000 0.00078 0.00074 2.10500 A14 2.05202 -0.00017 0.00000 -0.00290 -0.00291 2.04912 A15 2.12688 -0.00065 0.00000 0.00219 0.00217 2.12906 A16 2.11925 0.00017 0.00000 0.00346 0.00346 2.12271 A17 2.03710 0.00073 0.00000 -0.00053 -0.00056 2.03654 A18 2.12644 -0.00089 0.00000 -0.00258 -0.00262 2.12382 A19 2.24812 0.00057 0.00000 0.00880 0.01058 2.25870 A20 2.07366 -0.00201 0.00001 -0.07146 -0.07264 2.00102 A21 2.07393 -0.00203 0.00001 -0.07228 -0.07346 2.00047 A22 1.77754 0.00102 -0.00001 0.06450 0.06328 1.84082 A23 1.77702 0.00104 -0.00001 0.06522 0.06401 1.84103 A24 1.25371 0.00239 0.00000 0.01907 0.01860 1.27231 A25 1.58895 -0.00106 0.00000 -0.00902 -0.00857 1.58038 A26 2.17082 0.00026 0.00000 0.01462 0.01468 2.18550 A27 2.12180 0.00008 0.00000 0.00013 -0.00002 2.12178 A28 1.42575 -0.00050 0.00000 -0.00435 -0.00431 1.42143 A29 1.97486 0.00103 -0.00001 0.01553 0.01532 1.99018 A30 1.94966 -0.00013 0.00000 -0.01404 -0.01397 1.93569 A31 1.58890 -0.00102 0.00000 -0.00896 -0.00851 1.58040 A32 2.12202 0.00004 0.00000 0.00001 -0.00013 2.12189 A33 2.17073 0.00028 0.00000 0.01472 0.01478 2.18551 A34 1.97438 0.00104 -0.00001 0.01575 0.01554 1.98992 A35 1.42588 -0.00051 0.00000 -0.00415 -0.00412 1.42176 A36 1.94963 -0.00012 0.00000 -0.01416 -0.01409 1.93554 D1 -0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00012 D2 -2.99163 0.00054 0.00000 0.02694 0.02709 -2.96454 D3 2.99158 -0.00053 0.00000 -0.02720 -0.02735 2.96423 D4 0.00000 0.00000 0.00000 -0.00019 -0.00019 -0.00019 D5 -0.02509 -0.00004 0.00000 0.00481 0.00486 -0.02023 D6 -3.13698 -0.00035 0.00000 -0.00828 -0.00824 3.13797 D7 -3.01394 0.00050 0.00000 0.03027 0.03011 -2.98382 D8 0.15736 0.00019 0.00000 0.01718 0.01701 0.17437 D9 -0.81385 0.00099 0.00001 0.01204 0.01201 -0.80184 D10 0.59347 -0.00037 0.00001 -0.00085 -0.00083 0.59264 D11 -2.87698 0.00045 0.00001 -0.00064 -0.00069 -2.87768 D12 2.17224 0.00031 0.00001 -0.01533 -0.01538 2.15686 D13 -2.70362 -0.00104 0.00001 -0.02822 -0.02822 -2.73184 D14 0.10911 -0.00023 0.00001 -0.02801 -0.02808 0.08103 D15 0.02519 0.00004 0.00000 -0.00474 -0.00479 0.02039 D16 3.13701 0.00035 0.00000 0.00843 0.00839 -3.13778 D17 3.01396 -0.00050 0.00000 -0.03007 -0.02992 2.98404 D18 -0.15740 -0.00018 0.00000 -0.01690 -0.01673 -0.17413 D19 0.81385 -0.00099 -0.00001 -0.01180 -0.01177 0.80208 D20 2.87643 -0.00043 -0.00001 0.00116 0.00120 2.87764 D21 -0.59361 0.00036 -0.00001 0.00081 0.00080 -0.59282 D22 -2.17217 -0.00032 -0.00001 0.01542 0.01548 -2.15670 D23 -0.10959 0.00024 -0.00001 0.02838 0.02845 -0.08114 D24 2.70355 0.00103 -0.00001 0.02804 0.02804 2.73159 D25 -0.02582 -0.00006 0.00000 0.00486 0.00493 -0.02089 D26 3.10912 0.00029 0.00000 0.01735 0.01738 3.12649 D27 -3.13612 -0.00042 0.00000 -0.00903 -0.00896 3.13811 D28 -0.00118 -0.00007 0.00000 0.00345 0.00349 0.00231 D29 0.00004 0.00000 0.00000 -0.00006 -0.00007 -0.00003 D30 3.13524 0.00034 0.00000 0.01192 0.01185 -3.13609 D31 -3.13518 -0.00034 0.00000 -0.01205 -0.01198 3.13603 D32 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D33 0.02574 0.00007 0.00000 -0.00480 -0.00487 0.02087 D34 3.13610 0.00042 0.00000 0.00901 0.00893 -3.13815 D35 -3.10919 -0.00029 0.00000 -0.01729 -0.01732 -3.12651 D36 0.00117 0.00007 0.00000 -0.00348 -0.00352 -0.00235 D37 -1.08831 0.00052 -0.00002 0.05154 0.05074 -1.03757 D38 3.01989 0.00004 -0.00002 0.03489 0.03400 3.05388 D39 1.09784 0.00038 -0.00002 0.05189 0.05104 1.14888 D40 2.61530 0.00071 -0.00001 0.03900 0.03999 2.65530 D41 0.44032 0.00023 -0.00001 0.02235 0.02325 0.46356 D42 -1.48173 0.00057 -0.00002 0.03935 0.04029 -1.44144 D43 0.89256 -0.00048 -0.00001 -0.01420 -0.01416 0.87839 D44 -1.28243 -0.00096 -0.00001 -0.03085 -0.03091 -1.31334 D45 3.07871 -0.00062 -0.00001 -0.01386 -0.01386 3.06485 D46 1.08802 -0.00054 0.00002 -0.05069 -0.04989 1.03813 D47 -1.09821 -0.00037 0.00002 -0.05101 -0.05016 -1.14837 D48 -3.02027 -0.00004 0.00002 -0.03397 -0.03308 -3.05335 D49 -2.61596 -0.00072 0.00001 -0.03820 -0.03919 -2.65515 D50 1.48099 -0.00056 0.00001 -0.03851 -0.03946 1.44153 D51 -0.44107 -0.00023 0.00001 -0.02147 -0.02238 -0.46345 D52 -0.89250 0.00044 0.00001 0.01400 0.01397 -0.87853 D53 -3.07873 0.00060 0.00001 0.01368 0.01369 -3.06504 D54 1.28239 0.00093 0.00001 0.03073 0.03078 1.31317 Item Value Threshold Converged? Maximum Force 0.006453 0.000450 NO RMS Force 0.001352 0.000300 NO Maximum Displacement 0.267848 0.001800 NO RMS Displacement 0.039818 0.001200 NO Predicted change in Energy=-6.305019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796273 0.732904 -0.448489 2 6 0 -0.796190 -0.733474 -0.448357 3 6 0 -1.976383 -1.413549 0.076837 4 6 0 -3.047684 -0.726025 0.527758 5 6 0 -3.047798 0.725271 0.527538 6 6 0 -1.976654 1.412849 0.076467 7 1 0 -1.956075 -2.503721 0.071991 8 1 0 -3.936482 -1.227247 0.907861 9 1 0 -3.936691 1.226457 0.907461 10 1 0 -1.956591 2.503004 0.071280 11 16 0 1.599212 -0.000069 0.738231 12 8 0 1.152980 -0.000678 2.089829 13 8 0 2.929600 0.000241 0.223723 14 6 0 0.344898 1.425710 -0.729369 15 1 0 1.112577 1.110074 -1.428092 16 1 0 0.437618 2.483532 -0.503820 17 6 0 0.345040 -1.426003 -0.729344 18 1 0 0.438192 -2.483760 -0.503672 19 1 0 1.112422 -1.110364 -1.428362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466378 0.000000 3 C 2.505172 1.459858 0.000000 4 C 2.854888 2.453993 1.350446 0.000000 5 C 2.453988 2.854829 2.434258 1.451296 0.000000 6 C 1.459865 2.505122 2.826398 2.434246 1.350400 7 H 3.477325 2.179420 1.090373 2.135307 3.438862 8 H 3.942435 3.456092 2.137123 1.088881 2.178699 9 H 3.456070 3.942374 3.391514 2.178690 1.088879 10 H 2.179392 3.477260 3.916606 3.438820 2.135237 11 S 2.771985 2.771972 3.901313 4.707967 4.707994 12 O 3.283411 3.283085 3.980107 4.540019 4.540297 13 O 3.856266 3.856364 5.107743 6.028916 6.028869 14 C 1.364238 2.458277 3.754957 4.209507 3.685216 15 H 2.178436 2.828770 4.263232 4.950190 4.613164 16 H 2.142486 3.445938 4.620801 4.848994 4.037736 17 C 2.458120 1.364169 2.457455 3.685221 4.209404 18 H 3.445849 2.142490 2.704166 4.037922 4.849062 19 H 2.828587 2.178361 3.449386 4.613091 4.950004 6 7 8 9 10 6 C 0.000000 7 H 3.916627 0.000000 8 H 3.391496 2.500015 0.000000 9 H 2.137062 4.305238 2.453703 0.000000 10 H 1.090351 5.006725 4.305183 2.499913 0.000000 11 S 3.901421 4.399116 5.672622 5.672673 4.399310 12 O 3.980741 4.472485 5.366949 5.367364 4.473522 13 O 5.107688 5.492055 7.008413 7.008355 5.491987 14 C 2.457467 4.623536 5.296123 4.588128 2.664293 15 H 3.449452 4.972564 6.034296 5.564481 3.688924 16 H 2.704035 5.561836 5.907239 4.765137 2.462389 17 C 3.754821 2.664347 4.588177 5.296026 4.623375 18 H 4.620780 2.462581 4.765399 5.907335 5.561778 19 H 4.263040 3.688927 5.564443 6.034098 4.972343 11 12 13 14 15 11 S 0.000000 12 O 1.423355 0.000000 13 O 1.426412 2.576574 0.000000 14 C 2.400000 3.261206 3.101778 0.000000 15 H 2.482375 3.689332 2.694771 1.084974 0.000000 16 H 3.010027 3.661975 3.592496 1.085568 1.787802 17 C 2.400003 3.260683 3.102009 2.851713 2.740264 18 H 3.009819 3.660993 3.592559 3.917091 3.771603 19 H 2.482710 3.689271 2.695360 2.740320 2.220438 16 17 18 19 16 H 0.000000 17 C 3.917129 0.000000 18 H 4.967292 1.085566 0.000000 19 H 3.771767 1.084956 1.787695 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 -0.653850 -0.733454 0.654273 2 6 0 -0.653847 0.732924 0.654769 3 6 0 -1.799915 1.413183 0.058982 4 6 0 -2.841733 0.725816 -0.456619 5 6 0 -2.841774 -0.725480 -0.457023 6 6 0 -1.800039 -1.413215 0.058136 7 1 0 -1.780005 2.503354 0.065518 8 1 0 -3.705770 1.227169 -0.889919 9 1 0 -3.705855 -1.226534 -0.890574 10 1 0 -1.780264 -2.503371 0.064072 11 16 0 1.809400 0.000107 -0.384086 12 8 0 1.446287 0.001279 -1.760345 13 8 0 3.105994 -0.000378 0.210468 14 6 0 0.468144 -1.426341 1.003819 15 1 0 1.191838 -1.110977 1.748118 16 1 0 0.574488 -2.484064 0.783884 17 6 0 0.468117 1.425372 1.005012 18 1 0 0.574773 2.483228 0.785879 19 1 0 1.191534 1.109460 1.749321 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9731848 0.7015969 0.6564231 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 337.4441453211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_CHELE_MINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000324 -0.006323 -0.000016 Ang= -0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.381974106358E-02 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 1.0001 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 -0.001121481 -0.001591434 0.000377346 2 6 -0.001158542 0.001638439 0.000380763 3 6 0.000776969 -0.002085993 -0.000417785 4 6 -0.001837800 0.001251410 0.000914878 5 6 -0.001883127 -0.001281513 0.000932914 6 6 0.000822585 0.002108626 -0.000441657 7 1 -0.000414415 -0.000071426 0.000247578 8 1 -0.000234147 -0.000559414 -0.000011658 9 1 -0.000239620 0.000558998 -0.000009424 10 1 -0.000413143 0.000086317 0.000248543 11 16 0.006316518 -0.000009643 0.005645377 12 8 -0.000202796 0.000004875 -0.000856669 13 8 -0.001032673 -0.000000666 0.000513178 14 6 0.000512196 0.004678640 -0.004043305 15 1 0.000189105 -0.001228498 0.000147395 16 1 -0.000427960 -0.000298501 0.000138084 17 6 0.000582511 -0.004736769 -0.004056044 18 1 -0.000436878 0.000293227 0.000140982 19 1 0.000202697 0.001243326 0.000149504 ------------------------------------------------------------------- Cartesian Forces: Max 0.006316518 RMS 0.001811140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004212532 RMS 0.000899019 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 12 14 15 DE= -5.99D-04 DEPred=-6.31D-04 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 8.4853D-01 6.9271D-01 Trust test= 9.50D-01 RLast= 2.31D-01 DXMaxT set to 6.93D-01 ITU= 1 0 -1 1 1 0 1 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00546 0.01487 0.01644 0.01777 0.02052 Eigenvalues --- 0.02053 0.02140 0.02144 0.02149 0.02219 Eigenvalues --- 0.02544 0.02903 0.03972 0.04182 0.04311 Eigenvalues --- 0.05158 0.05494 0.07298 0.08360 0.08562 Eigenvalues --- 0.08988 0.12621 0.15817 0.15998 0.16000 Eigenvalues --- 0.16021 0.20603 0.21778 0.21998 0.22715 Eigenvalues --- 0.23874 0.32836 0.34381 0.34775 0.34781 Eigenvalues --- 0.34990 0.35149 0.36097 0.36127 0.36128 Eigenvalues --- 0.36569 0.40751 0.43524 0.43810 0.45874 Eigenvalues --- 0.47436 0.62838 1.06205 1.096281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.52990195D-04 EMin= 5.46465499D-03 Quartic linear search produced a step of -0.00295. Iteration 1 RMS(Cart)= 0.01841169 RMS(Int)= 0.00021844 Iteration 2 RMS(Cart)= 0.00024563 RMS(Int)= 0.00004203 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004203 Iteration 1 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77105 0.00043 -0.00004 -0.00044 -0.00050 2.77055 R2 2.75874 0.00211 -0.00002 0.00361 0.00359 2.76233 R3 2.57804 0.00312 -0.00001 0.00493 0.00491 2.58295 R4 2.75873 0.00211 -0.00002 0.00361 0.00359 2.76232 R5 2.57791 0.00319 -0.00001 0.00519 0.00518 2.58308 R6 2.55197 0.00255 0.00002 0.00532 0.00534 2.55732 R7 2.06051 0.00006 0.00000 0.00019 0.00019 2.06070 R8 2.74255 0.00048 0.00000 0.00225 0.00226 2.74481 R9 2.05769 0.00044 0.00000 0.00096 0.00097 2.05865 R10 2.55189 0.00260 0.00002 0.00543 0.00545 2.55733 R11 2.05768 0.00045 0.00000 0.00098 0.00098 2.05866 R12 2.06047 0.00008 0.00000 0.00023 0.00023 2.06070 R13 2.68975 -0.00075 0.00000 -0.00033 -0.00033 2.68942 R14 2.69553 -0.00115 0.00003 -0.00228 -0.00226 2.69327 R15 4.53534 0.00421 0.00000 0.00000 0.00000 4.53534 R16 4.53535 0.00420 0.00000 0.00000 0.00000 4.53535 R17 2.05030 0.00040 0.00000 0.00052 0.00053 2.05083 R18 2.05143 -0.00030 0.00000 -0.00063 -0.00063 2.05079 R19 2.05142 -0.00029 0.00000 -0.00061 -0.00061 2.05081 R20 2.05027 0.00041 0.00000 0.00055 0.00055 2.05082 A1 2.05530 0.00004 0.00001 0.00143 0.00145 2.05675 A2 2.10343 -0.00040 -0.00004 -0.00772 -0.00788 2.09556 A3 2.11047 0.00038 0.00003 0.00798 0.00808 2.11855 A4 2.05538 0.00004 0.00001 0.00136 0.00138 2.05676 A5 2.10329 -0.00039 -0.00004 -0.00762 -0.00778 2.09551 A6 2.11055 0.00038 0.00003 0.00794 0.00804 2.11858 A7 2.12266 0.00008 -0.00001 -0.00174 -0.00176 2.12090 A8 2.03656 0.00046 0.00000 0.00377 0.00378 2.04035 A9 2.12383 -0.00053 0.00001 -0.00202 -0.00200 2.12183 A10 2.10496 -0.00011 0.00000 0.00048 0.00047 2.10543 A11 2.12909 -0.00036 -0.00001 -0.00243 -0.00244 2.12665 A12 2.04913 0.00047 0.00001 0.00197 0.00198 2.05111 A13 2.10500 -0.00012 0.00000 0.00044 0.00044 2.10544 A14 2.04912 0.00047 0.00001 0.00197 0.00198 2.05109 A15 2.12906 -0.00035 -0.00001 -0.00240 -0.00240 2.12665 A16 2.12271 0.00006 -0.00001 -0.00179 -0.00181 2.12089 A17 2.03654 0.00046 0.00000 0.00379 0.00380 2.04034 A18 2.12382 -0.00053 0.00001 -0.00198 -0.00197 2.12185 A19 2.25870 0.00000 -0.00003 0.00559 0.00562 2.26432 A20 2.00102 0.00012 0.00021 -0.01583 -0.01574 1.98528 A21 2.00047 0.00013 0.00022 -0.01608 -0.01599 1.98448 A22 1.84082 0.00011 -0.00019 0.01429 0.01415 1.85496 A23 1.84103 0.00010 -0.00019 0.01459 0.01445 1.85548 A24 1.27231 -0.00085 -0.00005 -0.00805 -0.00829 1.26402 A25 1.58038 0.00073 0.00003 -0.00711 -0.00718 1.57320 A26 2.18550 -0.00013 -0.00004 -0.00388 -0.00396 2.18154 A27 2.12178 -0.00042 0.00000 0.00064 0.00068 2.12246 A28 1.42143 -0.00066 0.00001 -0.00070 -0.00069 1.42074 A29 1.99018 -0.00026 -0.00005 0.00504 0.00505 1.99523 A30 1.93569 0.00058 0.00004 0.00409 0.00412 1.93981 A31 1.58040 0.00072 0.00003 -0.00719 -0.00725 1.57314 A32 2.12189 -0.00041 0.00000 0.00060 0.00064 2.12253 A33 2.18551 -0.00014 -0.00004 -0.00384 -0.00392 2.18159 A34 1.98992 -0.00025 -0.00005 0.00508 0.00508 1.99500 A35 1.42176 -0.00066 0.00001 -0.00080 -0.00079 1.42097 A36 1.93554 0.00059 0.00004 0.00414 0.00418 1.93972 D1 -0.00012 0.00000 0.00000 -0.00004 -0.00004 -0.00015 D2 -2.96454 -0.00022 -0.00008 -0.01144 -0.01147 -2.97601 D3 2.96423 0.00023 0.00008 0.01147 0.01149 2.97572 D4 -0.00019 0.00000 0.00000 0.00006 0.00006 -0.00013 D5 -0.02023 0.00002 -0.00001 0.00538 0.00537 -0.01486 D6 3.13797 0.00003 0.00002 0.00414 0.00417 -3.14105 D7 -2.98382 -0.00012 -0.00009 -0.00450 -0.00461 -2.98843 D8 0.17437 -0.00011 -0.00005 -0.00574 -0.00581 0.16856 D9 -0.80184 -0.00018 -0.00004 -0.01567 -0.01566 -0.81750 D10 0.59264 -0.00046 0.00000 -0.02117 -0.02115 0.57149 D11 -2.87768 -0.00024 0.00000 -0.01704 -0.01701 -2.89468 D12 2.15686 0.00001 0.00005 -0.00453 -0.00447 2.15239 D13 -2.73184 -0.00027 0.00008 -0.01003 -0.00996 -2.74180 D14 0.08103 -0.00005 0.00008 -0.00591 -0.00582 0.07521 D15 0.02039 -0.00002 0.00001 -0.00533 -0.00532 0.01507 D16 -3.13778 -0.00003 -0.00002 -0.00410 -0.00413 3.14127 D17 2.98404 0.00012 0.00009 0.00447 0.00457 2.98862 D18 -0.17413 0.00011 0.00005 0.00570 0.00577 -0.16836 D19 0.80208 0.00018 0.00003 0.01559 0.01559 0.81767 D20 2.87764 0.00024 0.00000 0.01694 0.01691 2.89455 D21 -0.59282 0.00047 0.00000 0.02127 0.02125 -0.57157 D22 -2.15670 -0.00001 -0.00005 0.00456 0.00450 -2.15220 D23 -0.08114 0.00005 -0.00008 0.00591 0.00582 -0.07532 D24 2.73159 0.00028 -0.00008 0.01023 0.01016 2.74175 D25 -0.02089 0.00002 -0.00001 0.00552 0.00551 -0.01538 D26 3.12649 -0.00005 -0.00005 0.00120 0.00116 3.12765 D27 3.13811 0.00002 0.00003 0.00417 0.00420 -3.14087 D28 0.00231 -0.00006 -0.00001 -0.00014 -0.00015 0.00216 D29 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D30 -3.13609 -0.00007 -0.00003 -0.00412 -0.00416 -3.14026 D31 3.13603 0.00007 0.00004 0.00409 0.00414 3.14017 D32 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D33 0.02087 -0.00002 0.00001 -0.00551 -0.00550 0.01537 D34 -3.13815 -0.00002 -0.00003 -0.00415 -0.00419 3.14084 D35 -3.12651 0.00005 0.00005 -0.00120 -0.00116 -3.12767 D36 -0.00235 0.00006 0.00001 0.00015 0.00016 -0.00219 D37 -1.03757 0.00032 -0.00015 0.03851 0.03831 -0.99926 D38 3.05388 0.00052 -0.00010 0.04112 0.04096 3.09484 D39 1.14888 0.00016 -0.00015 0.03696 0.03675 1.18563 D40 2.65530 0.00002 -0.00012 0.03033 0.03021 2.68551 D41 0.46356 0.00022 -0.00007 0.03294 0.03287 0.49643 D42 -1.44144 -0.00014 -0.00012 0.02878 0.02866 -1.41278 D43 0.87839 0.00012 0.00004 0.02016 0.02025 0.89864 D44 -1.31334 0.00033 0.00009 0.02276 0.02290 -1.29044 D45 3.06485 -0.00003 0.00004 0.01861 0.01869 3.08354 D46 1.03813 -0.00032 0.00015 -0.03806 -0.03786 1.00028 D47 -1.14837 -0.00016 0.00015 -0.03643 -0.03622 -1.18459 D48 -3.05335 -0.00052 0.00010 -0.04061 -0.04045 -3.09380 D49 -2.65515 -0.00001 0.00012 -0.02981 -0.02970 -2.68485 D50 1.44153 0.00014 0.00012 -0.02818 -0.02806 1.41347 D51 -0.46345 -0.00022 0.00007 -0.03236 -0.03229 -0.49574 D52 -0.87853 -0.00011 -0.00004 -0.02004 -0.02013 -0.89867 D53 -3.06504 0.00005 -0.00004 -0.01841 -0.01849 -3.08353 D54 1.31317 -0.00031 -0.00009 -0.02259 -0.02273 1.29044 Item Value Threshold Converged? Maximum Force 0.002954 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.102246 0.001800 NO RMS Displacement 0.018508 0.001200 NO Predicted change in Energy=-1.282231D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794191 0.732798 -0.445724 2 6 0 -0.794100 -0.733315 -0.445624 3 6 0 -1.974419 -1.416081 0.081075 4 6 0 -3.044816 -0.726595 0.539560 5 6 0 -3.044965 0.725898 0.539345 6 6 0 -1.974686 1.415483 0.080705 7 1 0 -1.958134 -2.506409 0.073575 8 1 0 -3.932289 -1.229989 0.921348 9 1 0 -3.932568 1.229213 0.920950 10 1 0 -1.958622 2.505811 0.072858 11 16 0 1.591434 -0.000092 0.744107 12 8 0 1.098874 -0.001007 2.079333 13 8 0 2.935012 0.000608 0.268666 14 6 0 0.350794 1.417641 -0.742784 15 1 0 1.114087 1.082287 -1.437548 16 1 0 0.449296 2.478242 -0.535055 17 6 0 0.351018 -1.418041 -0.742769 18 1 0 0.449839 -2.478583 -0.534833 19 1 0 1.114152 -1.082718 -1.437714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466112 0.000000 3 C 2.507615 1.461757 0.000000 4 C 2.857608 2.456900 1.353274 0.000000 5 C 2.456907 2.857597 2.438064 1.452493 0.000000 6 C 1.461764 2.507615 2.831564 2.438078 1.353283 7 H 3.480933 2.183668 1.090475 2.136763 3.441795 8 H 3.945767 3.458833 2.138678 1.089392 2.181459 9 H 3.458849 3.945760 3.396663 2.181455 1.089398 10 H 2.183667 3.480929 3.921932 3.441812 2.136782 11 S 2.764784 2.764751 3.893578 4.697283 4.697360 12 O 3.240073 3.239604 3.929453 4.479681 4.480106 13 O 3.866964 3.867186 5.113190 6.029971 6.029879 14 C 1.366837 2.454729 3.757038 4.215723 3.695070 15 H 2.178849 2.814516 4.252873 4.947473 4.618748 16 H 2.144951 3.445015 4.628149 4.861543 4.053999 17 C 2.454760 1.366909 2.467058 3.695152 4.215803 18 H 3.445071 2.145065 2.717587 4.054182 4.861709 19 H 2.814589 2.178933 3.457907 4.618814 4.947535 6 7 8 9 10 6 C 0.000000 7 H 3.921933 0.000000 8 H 3.396676 2.499051 0.000000 9 H 2.138694 4.309444 2.459202 0.000000 10 H 1.090474 5.012219 4.309465 2.499084 0.000000 11 S 3.893734 4.396666 5.661765 5.661896 4.396933 12 O 3.930359 4.432313 5.306969 5.307607 4.433774 13 O 5.112957 5.501461 7.007152 7.007039 5.501094 14 C 2.466981 4.625554 5.303213 4.598989 2.680073 15 H 3.457836 4.959917 6.031328 5.572507 3.708003 16 H 2.717408 5.568922 5.922024 4.783384 2.483624 17 C 3.757108 2.680139 4.599061 5.303303 4.625613 18 H 4.628278 2.483801 4.783565 5.922208 5.569035 19 H 4.252942 3.708076 5.572560 6.031393 4.959970 11 12 13 14 15 11 S 0.000000 12 O 1.423181 0.000000 13 O 1.425218 2.578744 0.000000 14 C 2.400000 3.246002 3.115959 0.000000 15 H 2.481738 3.679974 2.719736 1.085254 0.000000 16 H 3.013780 3.661099 3.600475 1.085233 1.790288 17 C 2.400003 3.245232 3.116503 2.835682 2.704928 18 H 3.013610 3.659712 3.601122 3.903026 3.733084 19 H 2.481979 3.679667 2.720452 2.705075 2.165005 16 17 18 19 16 H 0.000000 17 C 3.903054 0.000000 18 H 4.956825 1.085243 0.000000 19 H 3.733264 1.085249 1.790236 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 -0.647075 -0.733431 0.657160 2 6 0 -0.647073 0.732682 0.657876 3 6 0 -1.794138 1.415703 0.062513 4 6 0 -2.835430 0.726439 -0.458999 5 6 0 -2.835498 -0.726055 -0.459596 6 6 0 -1.794244 -1.415860 0.061301 7 1 0 -1.778396 2.506027 0.071567 8 1 0 -3.698742 1.230016 -0.892446 9 1 0 -3.698887 -1.229185 -0.893424 10 1 0 -1.778604 -2.506192 0.069484 11 16 0 1.804839 0.000194 -0.388757 12 8 0 1.392295 0.001835 -1.750832 13 8 0 3.117871 -0.000727 0.165493 14 6 0 0.478331 -1.418402 1.021193 15 1 0 1.199075 -1.083411 1.760167 16 1 0 0.589042 -2.478886 0.819082 17 6 0 0.478373 1.417279 1.022757 18 1 0 0.589279 2.477939 0.821631 19 1 0 1.198991 1.081593 1.761533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9729098 0.7041796 0.6595547 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 337.5885775388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_CHELE_MINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000079 -0.002583 0.000000 Ang= -0.30 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) = 0.371369645131E-02 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 1.0001 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 -0.000712253 0.000578132 -0.000252873 2 6 -0.000639754 -0.000619914 -0.000271487 3 6 0.000078917 0.000428883 0.000159482 4 6 0.000745380 0.000822186 -0.000399259 5 6 0.000750333 -0.000812443 -0.000401322 6 6 0.000064672 -0.000438845 0.000166847 7 1 -0.000064801 0.000324297 0.000171125 8 1 0.000104644 -0.000188000 -0.000063691 9 1 0.000107491 0.000187759 -0.000065271 10 1 -0.000066664 -0.000325447 0.000172852 11 16 0.005689597 -0.000008038 0.005923868 12 8 0.000270418 0.000006577 -0.000390355 13 8 -0.000579096 -0.000003526 0.000300679 14 6 -0.002458223 0.003945185 -0.002935361 15 1 -0.000007784 -0.000678075 0.000105633 16 1 -0.000375236 -0.000457781 0.000289954 17 6 -0.002504727 -0.003914938 -0.002908845 18 1 -0.000389348 0.000465266 0.000288483 19 1 -0.000013567 0.000688722 0.000109539 ------------------------------------------------------------------- Cartesian Forces: Max 0.005923868 RMS 0.001542453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004591632 RMS 0.000695686 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 12 14 15 16 DE= -1.06D-04 DEPred=-1.28D-04 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.1650D+00 4.4014D-01 Trust test= 8.27D-01 RLast= 1.47D-01 DXMaxT set to 6.93D-01 ITU= 1 1 0 -1 1 1 0 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00651 0.01473 0.01650 0.01772 0.02052 Eigenvalues --- 0.02053 0.02140 0.02147 0.02148 0.02248 Eigenvalues --- 0.02518 0.02888 0.03931 0.04165 0.04240 Eigenvalues --- 0.05154 0.05473 0.07263 0.07837 0.08595 Eigenvalues --- 0.08910 0.12714 0.15383 0.15998 0.16000 Eigenvalues --- 0.16037 0.20529 0.21453 0.21999 0.22653 Eigenvalues --- 0.23941 0.32852 0.34333 0.34775 0.34799 Eigenvalues --- 0.34990 0.35104 0.35967 0.36127 0.36128 Eigenvalues --- 0.36497 0.40766 0.43638 0.44383 0.45876 Eigenvalues --- 0.48925 0.67617 1.05459 1.093841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-1.68673167D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85706 0.14294 Iteration 1 RMS(Cart)= 0.00409273 RMS(Int)= 0.00000928 Iteration 2 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000526 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000526 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77055 0.00062 0.00007 0.00010 0.00017 2.77073 R2 2.76233 -0.00093 -0.00051 -0.00085 -0.00136 2.76097 R3 2.58295 0.00002 -0.00070 0.00130 0.00060 2.58355 R4 2.76232 -0.00094 -0.00051 -0.00087 -0.00138 2.76094 R5 2.58308 -0.00006 -0.00074 0.00116 0.00042 2.58350 R6 2.55732 -0.00100 -0.00076 -0.00050 -0.00126 2.55606 R7 2.06070 -0.00033 -0.00003 -0.00077 -0.00080 2.05990 R8 2.74481 -0.00098 -0.00032 -0.00187 -0.00220 2.74262 R9 2.05865 -0.00002 -0.00014 0.00022 0.00009 2.05874 R10 2.55733 -0.00102 -0.00078 -0.00049 -0.00127 2.55606 R11 2.05866 -0.00002 -0.00014 0.00022 0.00008 2.05874 R12 2.06070 -0.00033 -0.00003 -0.00076 -0.00079 2.05990 R13 2.68942 -0.00046 0.00005 -0.00059 -0.00054 2.68888 R14 2.69327 -0.00065 0.00032 -0.00066 -0.00034 2.69294 R15 4.53534 0.00459 0.00000 0.00000 0.00000 4.53534 R16 4.53535 0.00458 0.00000 0.00000 0.00000 4.53535 R17 2.05083 0.00014 -0.00008 0.00064 0.00056 2.05139 R18 2.05079 -0.00043 0.00009 -0.00136 -0.00127 2.04952 R19 2.05081 -0.00043 0.00009 -0.00138 -0.00129 2.04952 R20 2.05082 0.00013 -0.00008 0.00064 0.00056 2.05138 A1 2.05675 -0.00016 -0.00021 -0.00009 -0.00030 2.05645 A2 2.09556 0.00028 0.00113 -0.00018 0.00095 2.09651 A3 2.11855 -0.00011 -0.00115 -0.00021 -0.00137 2.11718 A4 2.05676 -0.00017 -0.00020 -0.00010 -0.00030 2.05646 A5 2.09551 0.00030 0.00111 -0.00013 0.00099 2.09650 A6 2.11858 -0.00013 -0.00115 -0.00024 -0.00140 2.11718 A7 2.12090 -0.00005 0.00025 -0.00023 0.00003 2.12093 A8 2.04035 0.00015 -0.00054 0.00166 0.00112 2.04147 A9 2.12183 -0.00010 0.00029 -0.00145 -0.00117 2.12066 A10 2.10543 0.00022 -0.00007 0.00028 0.00021 2.10564 A11 2.12665 -0.00034 0.00035 -0.00208 -0.00173 2.12491 A12 2.05111 0.00012 -0.00028 0.00180 0.00152 2.05263 A13 2.10544 0.00021 -0.00006 0.00026 0.00020 2.10564 A14 2.05109 0.00012 -0.00028 0.00181 0.00153 2.05262 A15 2.12665 -0.00034 0.00034 -0.00208 -0.00173 2.12492 A16 2.12089 -0.00005 0.00026 -0.00023 0.00003 2.12092 A17 2.04034 0.00015 -0.00054 0.00168 0.00113 2.04147 A18 2.12185 -0.00010 0.00028 -0.00146 -0.00118 2.12067 A19 2.26432 -0.00026 -0.00080 0.00037 -0.00044 2.26388 A20 1.98528 0.00007 0.00225 -0.00128 0.00099 1.98628 A21 1.98448 0.00007 0.00229 -0.00119 0.00112 1.98560 A22 1.85496 0.00039 -0.00202 0.00098 -0.00105 1.85392 A23 1.85548 0.00040 -0.00207 0.00088 -0.00119 1.85429 A24 1.26402 -0.00097 0.00119 0.00017 0.00137 1.26539 A25 1.57320 0.00035 0.00103 0.00230 0.00334 1.57654 A26 2.18154 -0.00039 0.00057 -0.00340 -0.00283 2.17872 A27 2.12246 0.00002 -0.00010 -0.00151 -0.00161 2.12085 A28 1.42074 -0.00025 0.00010 -0.00497 -0.00487 1.41587 A29 1.99523 -0.00031 -0.00072 -0.00003 -0.00075 1.99448 A30 1.93981 0.00039 -0.00059 0.00541 0.00482 1.94463 A31 1.57314 0.00037 0.00104 0.00233 0.00337 1.57652 A32 2.12253 0.00001 -0.00009 -0.00157 -0.00166 2.12086 A33 2.18159 -0.00039 0.00056 -0.00345 -0.00288 2.17871 A34 1.99500 -0.00031 -0.00073 0.00005 -0.00067 1.99433 A35 1.42097 -0.00026 0.00011 -0.00506 -0.00495 1.41602 A36 1.93972 0.00040 -0.00060 0.00551 0.00491 1.94463 D1 -0.00015 0.00000 0.00001 0.00003 0.00004 -0.00012 D2 -2.97601 0.00001 0.00164 0.00324 0.00488 -2.97113 D3 2.97572 -0.00001 -0.00164 -0.00318 -0.00482 2.97090 D4 -0.00013 0.00000 -0.00001 0.00003 0.00002 -0.00011 D5 -0.01486 -0.00006 -0.00077 -0.00399 -0.00475 -0.01961 D6 -3.14105 -0.00006 -0.00060 -0.00299 -0.00358 3.13855 D7 -2.98843 -0.00008 0.00066 -0.00073 -0.00007 -2.98850 D8 0.16856 -0.00008 0.00083 0.00026 0.00110 0.16966 D9 -0.81750 -0.00018 0.00224 0.00185 0.00408 -0.81342 D10 0.57149 -0.00019 0.00302 -0.00219 0.00083 0.57232 D11 -2.89468 -0.00005 0.00243 0.00078 0.00321 -2.89147 D12 2.15239 -0.00019 0.00064 -0.00147 -0.00083 2.15156 D13 -2.74180 -0.00020 0.00142 -0.00551 -0.00408 -2.74588 D14 0.07521 -0.00007 0.00083 -0.00254 -0.00170 0.07351 D15 0.01507 0.00005 0.00076 0.00394 0.00470 0.01978 D16 3.14127 0.00006 0.00059 0.00295 0.00354 -3.13837 D17 2.98862 0.00008 -0.00065 0.00070 0.00004 2.98866 D18 -0.16836 0.00008 -0.00082 -0.00030 -0.00112 -0.16949 D19 0.81767 0.00017 -0.00223 -0.00189 -0.00411 0.81355 D20 2.89455 0.00006 -0.00242 -0.00072 -0.00313 2.89141 D21 -0.57157 0.00019 -0.00304 0.00223 -0.00080 -0.57237 D22 -2.15220 0.00019 -0.00064 0.00143 0.00078 -2.15142 D23 -0.07532 0.00007 -0.00083 0.00260 0.00176 -0.07356 D24 2.74175 0.00020 -0.00145 0.00555 0.00410 2.74585 D25 -0.01538 -0.00006 -0.00079 -0.00407 -0.00486 -0.02025 D26 3.12765 -0.00003 -0.00017 -0.00290 -0.00306 3.12459 D27 -3.14087 -0.00006 -0.00060 -0.00306 -0.00367 3.13865 D28 0.00216 -0.00003 0.00002 -0.00188 -0.00187 0.00030 D29 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D30 -3.14026 0.00003 0.00060 0.00113 0.00173 -3.13853 D31 3.14017 -0.00003 -0.00059 -0.00113 -0.00172 3.13845 D32 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D33 0.01537 0.00006 0.00079 0.00408 0.00487 0.02024 D34 3.14084 0.00006 0.00060 0.00307 0.00367 -3.13867 D35 -3.12767 0.00003 0.00017 0.00291 0.00308 -3.12459 D36 -0.00219 0.00003 -0.00002 0.00189 0.00187 -0.00032 D37 -0.99926 -0.00018 -0.00548 -0.00099 -0.00646 -1.00573 D38 3.09484 0.00026 -0.00585 0.00237 -0.00347 3.09137 D39 1.18563 -0.00006 -0.00525 -0.00145 -0.00669 1.17894 D40 2.68551 -0.00035 -0.00432 -0.00128 -0.00560 2.67991 D41 0.49643 0.00008 -0.00470 0.00208 -0.00262 0.49381 D42 -1.41278 -0.00023 -0.00410 -0.00174 -0.00583 -1.41861 D43 0.89864 -0.00045 -0.00289 -0.00201 -0.00491 0.89373 D44 -1.29044 -0.00002 -0.00327 0.00135 -0.00192 -1.29236 D45 3.08354 -0.00033 -0.00267 -0.00246 -0.00514 3.07839 D46 1.00028 0.00017 0.00541 0.00087 0.00627 1.00655 D47 -1.18459 0.00006 0.00518 0.00136 0.00652 -1.17807 D48 -3.09380 -0.00027 0.00578 -0.00253 0.00324 -3.09057 D49 -2.68485 0.00035 0.00424 0.00114 0.00539 -2.67946 D50 1.41347 0.00024 0.00401 0.00163 0.00564 1.41911 D51 -0.49574 -0.00009 0.00462 -0.00226 0.00235 -0.49339 D52 -0.89867 0.00044 0.00288 0.00200 0.00489 -0.89378 D53 -3.08353 0.00033 0.00264 0.00249 0.00514 -3.07840 D54 1.29044 0.00001 0.00325 -0.00140 0.00185 1.29229 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.021370 0.001800 NO RMS Displacement 0.004090 0.001200 NO Predicted change in Energy=-1.992966D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795683 0.732841 -0.447167 2 6 0 -0.795574 -0.733363 -0.447066 3 6 0 -1.974696 -1.415410 0.081216 4 6 0 -3.045890 -0.726037 0.536026 5 6 0 -3.046050 0.725292 0.535840 6 6 0 -1.974987 1.414782 0.080890 7 1 0 -1.958432 -2.505334 0.077471 8 1 0 -3.933245 -1.230934 0.916232 9 1 0 -3.933536 1.230089 0.915879 10 1 0 -1.958963 2.504711 0.076841 11 16 0 1.595424 -0.000072 0.741215 12 8 0 1.110182 -0.000811 2.078811 13 8 0 2.936458 0.000424 0.259171 14 6 0 0.349907 1.418988 -0.740324 15 1 0 1.114057 1.082231 -1.433932 16 1 0 0.446112 2.478364 -0.528804 17 6 0 0.350071 -1.419355 -0.740253 18 1 0 0.446499 -2.478674 -0.528558 19 1 0 1.114060 -1.082581 -1.434017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466205 0.000000 3 C 2.506840 1.461027 0.000000 4 C 2.856297 2.455697 1.352606 0.000000 5 C 2.455711 2.856296 2.436614 1.451329 0.000000 6 C 1.461043 2.506847 2.830192 2.436614 1.352609 7 H 3.480375 2.183405 1.090052 2.135120 3.439471 8 H 3.944562 3.457043 2.137100 1.089438 2.181429 9 H 3.457061 3.944562 3.395936 2.181430 1.089440 10 H 2.183421 3.480385 3.920155 3.439476 2.135128 11 S 2.768899 2.768862 3.896734 4.702225 4.702299 12 O 3.248251 3.247860 3.938014 4.492112 4.492466 13 O 3.868362 3.868498 5.114264 6.032652 6.032610 14 C 1.367156 2.455757 3.756664 4.214457 3.693554 15 H 2.177816 2.813712 4.251386 4.945273 4.616698 16 H 2.143728 3.444366 4.625356 4.857585 4.049929 17 C 2.455728 1.367130 2.465638 3.693525 4.214447 18 H 3.444339 2.143710 2.713769 4.049920 4.857596 19 H 2.813671 2.177779 3.456461 4.616641 4.945225 6 7 8 9 10 6 C 0.000000 7 H 3.920153 0.000000 8 H 3.395936 2.495498 0.000000 9 H 2.137108 4.307825 2.461023 0.000000 10 H 1.090054 5.010045 4.307831 2.495513 0.000000 11 S 3.896880 4.398498 5.666730 5.666851 4.398749 12 O 3.938764 4.437836 5.319864 5.320396 4.439051 13 O 5.114145 5.501981 7.010050 7.010004 5.501803 14 C 2.465673 4.625746 5.302043 4.596366 2.679073 15 H 3.456511 4.959350 6.029035 5.569709 3.708009 16 H 2.713790 5.566566 5.918259 4.777721 2.480299 17 C 3.756661 2.679031 4.596330 5.302039 4.625751 18 H 4.625367 2.480256 4.777702 5.918279 5.566586 19 H 4.251350 3.707968 5.569647 6.028986 4.959316 11 12 13 14 15 11 S 0.000000 12 O 1.422893 0.000000 13 O 1.425040 2.578057 0.000000 14 C 2.400000 3.246748 3.114733 0.000000 15 H 2.476764 3.675917 2.712573 1.085551 0.000000 16 H 3.012725 3.658819 3.600405 1.084562 1.792929 17 C 2.400003 3.246099 3.115128 2.838343 2.706067 18 H 3.012610 3.657685 3.600881 3.904605 3.734351 19 H 2.476928 3.675623 2.713102 2.706102 2.164812 16 17 18 19 16 H 0.000000 17 C 3.904632 0.000000 18 H 4.957038 1.084559 0.000000 19 H 3.734420 1.085543 1.792922 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 -0.649901 -0.733422 0.656866 2 6 0 -0.649882 0.732783 0.657466 3 6 0 -1.795587 1.415038 0.060399 4 6 0 -2.837829 0.725842 -0.457564 5 6 0 -2.837905 -0.725488 -0.458074 6 6 0 -1.795712 -1.415154 0.059367 7 1 0 -1.779645 2.504960 0.065620 8 1 0 -3.701066 1.230886 -0.889569 9 1 0 -3.701215 -1.230137 -0.890398 10 1 0 -1.779885 -2.505085 0.063845 11 16 0 1.807526 0.000147 -0.387037 12 8 0 1.402594 0.001505 -1.751095 13 8 0 3.117558 -0.000529 0.173813 14 6 0 0.476297 -1.419665 1.017229 15 1 0 1.197875 -1.083210 1.755163 16 1 0 0.584966 -2.478937 0.811295 17 6 0 0.476279 1.418677 1.018511 18 1 0 0.585042 2.478101 0.813420 19 1 0 1.197731 1.081601 1.756272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9751097 0.7032464 0.6584576 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 337.5692324127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_CHELE_MINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 0.000533 -0.000001 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) = 0.368907965003E-02 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0001 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 0.000113478 0.000415889 -0.000021676 2 6 0.000102626 -0.000393425 -0.000019442 3 6 0.000210090 -0.000084319 -0.000217618 4 6 -0.000092601 0.000405215 0.000025049 5 6 -0.000089097 -0.000402162 0.000022706 6 6 0.000217679 0.000079210 -0.000220310 7 1 0.000033458 0.000028329 0.000084681 8 1 -0.000024494 -0.000080957 0.000018645 9 1 -0.000023039 0.000080695 0.000018144 10 1 0.000033960 -0.000030983 0.000085395 11 16 0.005398301 -0.000006755 0.005986248 12 8 0.000131203 0.000005742 -0.000212716 13 8 -0.000364250 -0.000001935 0.000198480 14 6 -0.002621859 0.003079366 -0.003060082 15 1 -0.000082268 -0.000293513 0.000013882 16 1 -0.000137693 -0.000181488 0.000175130 17 6 -0.002589111 -0.003093972 -0.003064084 18 1 -0.000138748 0.000178351 0.000173255 19 1 -0.000077634 0.000296712 0.000014313 ------------------------------------------------------------------- Cartesian Forces: Max 0.005986248 RMS 0.001438065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004551433 RMS 0.000640445 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 12 14 15 16 17 DE= -2.46D-05 DEPred=-1.99D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-02 DXNew= 1.1650D+00 9.2295D-02 Trust test= 1.24D+00 RLast= 3.08D-02 DXMaxT set to 6.93D-01 ITU= 1 1 1 0 -1 1 1 0 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00672 0.01539 0.01648 0.01774 0.01963 Eigenvalues --- 0.02053 0.02140 0.02146 0.02148 0.02282 Eigenvalues --- 0.02520 0.02865 0.03876 0.04198 0.04250 Eigenvalues --- 0.05156 0.05483 0.05817 0.07321 0.08592 Eigenvalues --- 0.08932 0.12697 0.15330 0.15998 0.16000 Eigenvalues --- 0.16038 0.20537 0.20701 0.21998 0.22628 Eigenvalues --- 0.23909 0.32953 0.34343 0.34753 0.34776 Eigenvalues --- 0.34990 0.35069 0.35766 0.36127 0.36128 Eigenvalues --- 0.36461 0.40761 0.43613 0.43904 0.45875 Eigenvalues --- 0.53833 0.66842 1.04252 1.090871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-3.85851532D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38284 -0.32876 -0.05409 Iteration 1 RMS(Cart)= 0.00219483 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77073 0.00065 0.00004 0.00048 0.00052 2.77124 R2 2.76097 -0.00017 -0.00033 -0.00010 -0.00043 2.76054 R3 2.58355 -0.00009 0.00050 -0.00069 -0.00019 2.58336 R4 2.76094 -0.00016 -0.00033 -0.00006 -0.00040 2.76054 R5 2.58350 -0.00006 0.00044 -0.00055 -0.00011 2.58339 R6 2.55606 0.00016 -0.00019 0.00082 0.00063 2.55668 R7 2.05990 -0.00003 -0.00030 0.00009 -0.00020 2.05970 R8 2.74262 -0.00021 -0.00072 -0.00011 -0.00083 2.74178 R9 2.05874 0.00006 0.00009 0.00024 0.00032 2.05906 R10 2.55606 0.00016 -0.00019 0.00081 0.00062 2.55668 R11 2.05874 0.00006 0.00008 0.00023 0.00032 2.05906 R12 2.05990 -0.00003 -0.00029 0.00008 -0.00021 2.05970 R13 2.68888 -0.00024 -0.00023 -0.00019 -0.00042 2.68846 R14 2.69294 -0.00041 -0.00025 -0.00030 -0.00055 2.69239 R15 4.53534 0.00455 0.00000 0.00000 0.00000 4.53534 R16 4.53535 0.00455 0.00000 0.00000 0.00000 4.53535 R17 2.05139 0.00002 0.00024 0.00004 0.00028 2.05167 R18 2.04952 -0.00016 -0.00052 -0.00025 -0.00077 2.04875 R19 2.04952 -0.00015 -0.00053 -0.00024 -0.00077 2.04875 R20 2.05138 0.00003 0.00024 0.00005 0.00029 2.05167 A1 2.05645 -0.00007 -0.00004 0.00007 0.00003 2.05648 A2 2.09651 0.00027 -0.00006 -0.00019 -0.00025 2.09626 A3 2.11718 -0.00018 -0.00009 0.00030 0.00022 2.11740 A4 2.05646 -0.00007 -0.00004 0.00006 0.00001 2.05647 A5 2.09650 0.00027 -0.00004 -0.00019 -0.00024 2.09626 A6 2.11718 -0.00018 -0.00010 0.00032 0.00022 2.11740 A7 2.12093 0.00002 -0.00009 -0.00006 -0.00015 2.12078 A8 2.04147 -0.00001 0.00063 -0.00012 0.00051 2.04199 A9 2.12066 -0.00001 -0.00055 0.00021 -0.00035 2.12032 A10 2.10564 0.00004 0.00011 -0.00001 0.00010 2.10574 A11 2.12491 -0.00008 -0.00080 -0.00016 -0.00095 2.12396 A12 2.05263 0.00004 0.00069 0.00016 0.00085 2.05347 A13 2.10564 0.00005 0.00010 0.00000 0.00010 2.10574 A14 2.05262 0.00004 0.00069 0.00016 0.00085 2.05348 A15 2.12492 -0.00008 -0.00079 -0.00016 -0.00095 2.12397 A16 2.12092 0.00003 -0.00009 -0.00006 -0.00015 2.12077 A17 2.04147 -0.00001 0.00064 -0.00013 0.00051 2.04198 A18 2.12067 -0.00002 -0.00056 0.00021 -0.00035 2.12032 A19 2.26388 -0.00022 0.00014 -0.00058 -0.00044 2.26344 A20 1.98628 0.00012 -0.00047 0.00070 0.00022 1.98650 A21 1.98560 0.00013 -0.00044 0.00080 0.00036 1.98596 A22 1.85392 0.00031 0.00036 -0.00023 0.00014 1.85405 A23 1.85429 0.00031 0.00033 -0.00027 0.00006 1.85435 A24 1.26539 -0.00099 0.00008 -0.00027 -0.00020 1.26519 A25 1.57654 0.00022 0.00089 0.00073 0.00161 1.57815 A26 2.17872 -0.00022 -0.00130 -0.00126 -0.00255 2.17617 A27 2.12085 0.00005 -0.00058 -0.00041 -0.00098 2.11987 A28 1.41587 -0.00001 -0.00190 0.00004 -0.00187 1.41400 A29 1.99448 -0.00030 -0.00002 -0.00183 -0.00184 1.99263 A30 1.94463 0.00017 0.00207 0.00187 0.00393 1.94856 A31 1.57652 0.00022 0.00090 0.00071 0.00160 1.57812 A32 2.12086 0.00005 -0.00060 -0.00039 -0.00099 2.11987 A33 2.17871 -0.00022 -0.00131 -0.00125 -0.00256 2.17615 A34 1.99433 -0.00030 0.00002 -0.00180 -0.00178 1.99255 A35 1.41602 -0.00001 -0.00194 0.00000 -0.00194 1.41408 A36 1.94463 0.00017 0.00211 0.00185 0.00395 1.94858 D1 -0.00012 0.00000 0.00001 0.00003 0.00004 -0.00008 D2 -2.97113 -0.00009 0.00125 -0.00120 0.00005 -2.97108 D3 2.97090 0.00009 -0.00122 0.00126 0.00004 2.97094 D4 -0.00011 0.00000 0.00001 0.00003 0.00004 -0.00007 D5 -0.01961 0.00003 -0.00153 -0.00008 -0.00161 -0.02122 D6 3.13855 -0.00001 -0.00115 -0.00152 -0.00267 3.13588 D7 -2.98850 -0.00010 -0.00028 -0.00127 -0.00155 -2.99005 D8 0.16966 -0.00014 0.00011 -0.00272 -0.00261 0.16705 D9 -0.81342 -0.00031 0.00072 0.00028 0.00100 -0.81241 D10 0.57232 -0.00013 -0.00083 0.00100 0.00017 0.57250 D11 -2.89147 -0.00011 0.00031 0.00215 0.00246 -2.88901 D12 2.15156 -0.00020 -0.00056 0.00153 0.00098 2.15254 D13 -2.74588 -0.00002 -0.00210 0.00225 0.00015 -2.74574 D14 0.07351 0.00000 -0.00097 0.00340 0.00244 0.07594 D15 0.01978 -0.00004 0.00151 0.00003 0.00155 0.02132 D16 -3.13837 0.00000 0.00113 0.00148 0.00261 -3.13576 D17 2.98866 0.00010 0.00026 0.00123 0.00149 2.99015 D18 -0.16949 0.00014 -0.00012 0.00267 0.00256 -0.16693 D19 0.81355 0.00031 -0.00073 -0.00032 -0.00105 0.81250 D20 2.89141 0.00011 -0.00029 -0.00216 -0.00245 2.88897 D21 -0.57237 0.00013 0.00084 -0.00097 -0.00013 -0.57250 D22 -2.15142 0.00020 0.00054 -0.00157 -0.00103 -2.15244 D23 -0.07356 0.00001 0.00099 -0.00341 -0.00242 -0.07597 D24 2.74585 0.00003 0.00212 -0.00222 -0.00010 2.74575 D25 -0.02025 0.00004 -0.00156 -0.00005 -0.00162 -0.02186 D26 3.12459 0.00003 -0.00111 0.00049 -0.00062 3.12397 D27 3.13865 -0.00001 -0.00118 -0.00156 -0.00274 3.13591 D28 0.00030 -0.00001 -0.00072 -0.00102 -0.00174 -0.00144 D29 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D30 -3.13853 0.00000 0.00044 0.00053 0.00097 -3.13756 D31 3.13845 0.00001 -0.00044 -0.00052 -0.00095 3.13749 D32 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00004 D33 0.02024 -0.00004 0.00157 0.00006 0.00163 0.02187 D34 -3.13867 0.00001 0.00118 0.00156 0.00274 -3.13593 D35 -3.12459 -0.00003 0.00112 -0.00048 0.00063 -3.12396 D36 -0.00032 0.00001 0.00073 0.00102 0.00175 0.00143 D37 -1.00573 -0.00005 -0.00040 -0.00099 -0.00140 -1.00712 D38 3.09137 0.00021 0.00089 0.00043 0.00131 3.09268 D39 1.17894 0.00003 -0.00057 -0.00164 -0.00222 1.17672 D40 2.67991 -0.00025 -0.00051 -0.00061 -0.00112 2.67878 D41 0.49381 0.00001 0.00078 0.00081 0.00159 0.49540 D42 -1.41861 -0.00018 -0.00068 -0.00126 -0.00195 -1.42056 D43 0.89373 -0.00028 -0.00079 -0.00032 -0.00111 0.89262 D44 -1.29236 -0.00002 0.00050 0.00110 0.00160 -1.29076 D45 3.07839 -0.00020 -0.00096 -0.00098 -0.00193 3.07646 D46 1.00655 0.00005 0.00035 0.00090 0.00125 1.00780 D47 -1.17807 -0.00003 0.00054 0.00153 0.00207 -1.17600 D48 -3.09057 -0.00022 -0.00095 -0.00050 -0.00145 -3.09202 D49 -2.67946 0.00025 0.00046 0.00060 0.00106 -2.67840 D50 1.41911 0.00017 0.00064 0.00124 0.00188 1.42099 D51 -0.49339 -0.00001 -0.00085 -0.00080 -0.00165 -0.49504 D52 -0.89378 0.00029 0.00078 0.00036 0.00114 -0.89263 D53 -3.07840 0.00021 0.00097 0.00100 0.00196 -3.07643 D54 1.29229 0.00002 -0.00052 -0.00104 -0.00156 1.29073 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.010786 0.001800 NO RMS Displacement 0.002195 0.001200 NO Predicted change in Energy=-4.232398D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796019 0.732972 -0.446673 2 6 0 -0.795903 -0.733506 -0.446584 3 6 0 -1.975032 -1.415481 0.081194 4 6 0 -3.047279 -0.725818 0.534065 5 6 0 -3.047417 0.725070 0.533914 6 6 0 -1.975286 1.414838 0.080930 7 1 0 -1.958231 -2.505295 0.079983 8 1 0 -3.934745 -1.231608 0.913312 9 1 0 -3.934991 1.230772 0.913023 10 1 0 -1.958692 2.504655 0.079473 11 16 0 1.598121 -0.000059 0.739867 12 8 0 1.115890 -0.000646 2.078316 13 8 0 2.938036 0.000371 0.255571 14 6 0 0.349744 1.418776 -0.739479 15 1 0 1.112591 1.079533 -1.433540 16 1 0 0.445933 2.477262 -0.525602 17 6 0 0.349959 -1.419180 -0.739390 18 1 0 0.446341 -2.477618 -0.525361 19 1 0 1.112694 -1.079887 -1.433548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466477 0.000000 3 C 2.506903 1.460816 0.000000 4 C 2.856237 2.455693 1.352938 0.000000 5 C 2.455689 2.856245 2.436580 1.450888 0.000000 6 C 1.460814 2.506910 2.830319 2.436577 1.352937 7 H 3.480585 2.183464 1.089944 2.135124 3.439133 8 H 3.944710 3.456842 2.136985 1.089609 2.181716 9 H 3.456838 3.944717 3.396474 2.181716 1.089608 10 H 2.183460 3.480588 3.920170 3.439132 2.135125 11 S 2.770761 2.770733 3.899319 4.706254 4.706299 12 O 3.251024 3.250716 3.942594 4.499174 4.499441 13 O 3.869498 3.869612 5.115983 6.035637 6.035588 14 C 1.367054 2.455730 3.756474 4.214376 3.693706 15 H 2.176420 2.811324 4.248874 4.943206 4.615430 16 H 2.142714 3.443462 4.624145 4.856454 4.049228 17 C 2.455749 1.367071 2.465554 3.693734 4.214413 18 H 3.443477 2.142733 2.712765 4.049268 4.856503 19 H 2.811328 2.176424 3.455593 4.615436 4.943208 6 7 8 9 10 6 C 0.000000 7 H 3.920170 0.000000 8 H 3.396471 2.494659 0.000000 9 H 2.136985 4.308101 2.462380 0.000000 10 H 1.089944 5.009949 4.308101 2.494663 0.000000 11 S 3.899407 4.399919 5.670926 5.671002 4.400072 12 O 3.943161 4.440362 5.327421 5.327823 4.441279 13 O 5.115854 5.502965 7.013239 7.013176 5.502762 14 C 2.465533 4.625646 5.302179 4.596202 2.679308 15 H 3.455581 4.956984 6.026997 5.568422 3.708499 16 H 2.712734 5.565304 5.917477 4.776597 2.479735 17 C 3.756507 2.679321 4.596226 5.302218 4.625676 18 H 4.624185 2.479753 4.776635 5.917532 5.565344 19 H 4.248873 3.708523 5.568430 6.026996 4.956974 11 12 13 14 15 11 S 0.000000 12 O 1.422671 0.000000 13 O 1.424751 2.577328 0.000000 14 C 2.400000 3.246799 3.114683 0.000000 15 H 2.474865 3.674226 2.711077 1.085699 0.000000 16 H 3.010992 3.656401 3.599417 1.084154 1.795113 17 C 2.400003 3.246284 3.114999 2.837955 2.703150 18 H 3.010929 3.655519 3.599837 3.903468 3.731220 19 H 2.474955 3.673957 2.711449 2.703173 2.159421 16 17 18 19 16 H 0.000000 17 C 3.903483 0.000000 18 H 4.954880 1.084154 0.000000 19 H 3.731253 1.085698 1.795127 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 -0.651023 -0.733478 0.655698 2 6 0 -0.651004 0.733000 0.656155 3 6 0 -1.796690 1.415114 0.059407 4 6 0 -2.840045 0.725568 -0.456711 5 6 0 -2.840091 -0.725320 -0.457101 6 6 0 -1.796763 -1.415204 0.058616 7 1 0 -1.780067 2.504929 0.062016 8 1 0 -3.703410 1.231457 -0.887903 9 1 0 -3.703501 -1.230923 -0.888534 10 1 0 -1.780208 -2.505021 0.060657 11 16 0 1.809421 0.000108 -0.386024 12 8 0 1.407678 0.001168 -1.750794 13 8 0 3.118148 -0.000438 0.177135 14 6 0 0.475337 -1.419335 1.015904 15 1 0 1.195514 -1.080314 1.754248 16 1 0 0.584154 -2.477738 0.807741 17 6 0 0.475359 1.418620 1.016871 18 1 0 0.584231 2.477142 0.809344 19 1 0 1.195466 1.079107 1.755055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9767652 0.7025112 0.6576835 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 337.5454863079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_CHELE_MINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 0.000252 -0.000001 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) = 0.368444898476E-02 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 1.0001 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 -0.000040981 0.000089641 0.000044068 2 6 -0.000028959 -0.000101323 0.000041231 3 6 -0.000065375 0.000120776 -0.000014386 4 6 0.000080365 -0.000021380 -0.000034310 5 6 0.000079609 0.000020945 -0.000034763 6 6 -0.000067446 -0.000120329 -0.000013466 7 1 0.000029142 -0.000012968 0.000007995 8 1 0.000007507 0.000016725 -0.000002720 9 1 0.000007379 -0.000016684 -0.000002329 10 1 0.000028968 0.000013003 0.000008821 11 16 0.005149355 -0.000005187 0.005977759 12 8 0.000016995 0.000004476 -0.000032243 13 8 -0.000096954 -0.000001500 0.000062630 14 6 -0.002527430 0.002812525 -0.003030222 15 1 -0.000036333 -0.000012296 -0.000010925 16 1 0.000019859 0.000001652 0.000033878 17 6 -0.002536609 -0.002799990 -0.003023419 18 1 0.000018009 -0.000000418 0.000032096 19 1 -0.000037101 0.000012331 -0.000009694 ------------------------------------------------------------------- Cartesian Forces: Max 0.005977759 RMS 0.001384423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004559855 RMS 0.000634694 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 12 14 15 16 17 18 DE= -4.63D-06 DEPred=-4.23D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 1.1650D+00 4.3948D-02 Trust test= 1.09D+00 RLast= 1.46D-02 DXMaxT set to 6.93D-01 ITU= 1 1 1 1 0 -1 1 1 0 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00670 0.01448 0.01648 0.01774 0.01965 Eigenvalues --- 0.02052 0.02140 0.02141 0.02148 0.02276 Eigenvalues --- 0.02521 0.02916 0.03780 0.04036 0.04249 Eigenvalues --- 0.05166 0.05488 0.06267 0.07328 0.08588 Eigenvalues --- 0.08937 0.12721 0.15573 0.15998 0.16000 Eigenvalues --- 0.16036 0.20219 0.20541 0.21997 0.22595 Eigenvalues --- 0.23908 0.33086 0.34348 0.34776 0.34918 Eigenvalues --- 0.34990 0.35072 0.35923 0.36127 0.36128 Eigenvalues --- 0.36480 0.40761 0.43516 0.43863 0.45875 Eigenvalues --- 0.53222 0.65689 1.03389 1.090591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-1.55070079D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09998 -0.10381 0.00727 -0.00344 Iteration 1 RMS(Cart)= 0.00051586 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77124 0.00050 0.00005 -0.00003 0.00002 2.77126 R2 2.76054 -0.00007 -0.00003 -0.00022 -0.00025 2.76029 R3 2.58336 0.00022 0.00000 0.00013 0.00013 2.58348 R4 2.76054 -0.00008 -0.00002 -0.00023 -0.00025 2.76029 R5 2.58339 0.00020 0.00001 0.00005 0.00006 2.58345 R6 2.55668 -0.00012 0.00009 -0.00028 -0.00020 2.55649 R7 2.05970 0.00001 -0.00002 0.00003 0.00001 2.05971 R8 2.74178 -0.00006 -0.00007 -0.00012 -0.00019 2.74160 R9 2.05906 -0.00001 0.00004 -0.00006 -0.00002 2.05904 R10 2.55668 -0.00011 0.00009 -0.00028 -0.00019 2.55649 R11 2.05906 -0.00001 0.00003 -0.00006 -0.00002 2.05904 R12 2.05970 0.00001 -0.00002 0.00003 0.00001 2.05971 R13 2.68846 -0.00004 -0.00004 -0.00001 -0.00005 2.68841 R14 2.69239 -0.00011 -0.00006 -0.00015 -0.00021 2.69218 R15 4.53534 0.00456 0.00000 0.00000 0.00000 4.53534 R16 4.53535 0.00456 0.00000 0.00000 0.00000 4.53535 R17 2.05167 -0.00001 0.00003 -0.00006 -0.00003 2.05164 R18 2.04875 0.00001 -0.00007 0.00005 -0.00002 2.04873 R19 2.04875 0.00001 -0.00007 0.00005 -0.00003 2.04873 R20 2.05167 -0.00002 0.00003 -0.00006 -0.00003 2.05164 A1 2.05648 -0.00009 0.00001 -0.00001 0.00000 2.05648 A2 2.09626 0.00031 -0.00006 -0.00024 -0.00030 2.09596 A3 2.11740 -0.00020 0.00005 0.00031 0.00036 2.11776 A4 2.05647 -0.00009 0.00001 0.00001 0.00002 2.05648 A5 2.09626 0.00031 -0.00005 -0.00024 -0.00030 2.09596 A6 2.11740 -0.00020 0.00005 0.00030 0.00035 2.11775 A7 2.12078 0.00006 -0.00002 -0.00004 -0.00006 2.12071 A8 2.04199 -0.00005 0.00006 -0.00009 -0.00003 2.04195 A9 2.12032 0.00000 -0.00004 0.00013 0.00010 2.12041 A10 2.10574 0.00004 0.00001 0.00004 0.00005 2.10579 A11 2.12396 -0.00001 -0.00010 0.00003 -0.00007 2.12389 A12 2.05347 -0.00003 0.00009 -0.00007 0.00002 2.05350 A13 2.10574 0.00004 0.00001 0.00004 0.00005 2.10579 A14 2.05348 -0.00003 0.00009 -0.00007 0.00002 2.05350 A15 2.12397 -0.00001 -0.00010 0.00003 -0.00007 2.12390 A16 2.12077 0.00006 -0.00002 -0.00004 -0.00006 2.12071 A17 2.04198 -0.00005 0.00006 -0.00009 -0.00003 2.04195 A18 2.12032 0.00000 -0.00004 0.00013 0.00009 2.12041 A19 2.26344 -0.00017 -0.00002 -0.00008 -0.00010 2.26334 A20 1.98650 0.00010 -0.00004 -0.00039 -0.00042 1.98608 A21 1.98596 0.00010 -0.00002 -0.00032 -0.00035 1.98561 A22 1.85405 0.00027 0.00007 0.00051 0.00058 1.85463 A23 1.85435 0.00027 0.00006 0.00050 0.00056 1.85491 A24 1.26519 -0.00090 -0.00005 -0.00028 -0.00034 1.26485 A25 1.57815 0.00008 0.00012 -0.00002 0.00011 1.57826 A26 2.17617 -0.00012 -0.00026 -0.00024 -0.00049 2.17567 A27 2.11987 0.00012 -0.00009 0.00011 0.00002 2.11989 A28 1.41400 0.00014 -0.00017 0.00058 0.00041 1.41441 A29 1.99263 -0.00024 -0.00016 -0.00063 -0.00079 1.99184 A30 1.94856 -0.00001 0.00039 0.00013 0.00051 1.94907 A31 1.57812 0.00008 0.00012 0.00000 0.00013 1.57825 A32 2.11987 0.00011 -0.00009 0.00010 0.00001 2.11988 A33 2.17615 -0.00011 -0.00026 -0.00024 -0.00050 2.17565 A34 1.99255 -0.00024 -0.00016 -0.00061 -0.00076 1.99179 A35 1.41408 0.00014 -0.00018 0.00058 0.00040 1.41448 A36 1.94858 -0.00001 0.00039 0.00013 0.00052 1.94910 D1 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D2 -2.97108 -0.00010 -0.00005 -0.00040 -0.00045 -2.97153 D3 2.97094 0.00010 0.00006 0.00042 0.00048 2.97142 D4 -0.00007 0.00000 0.00000 0.00001 0.00002 -0.00006 D5 -0.02122 0.00004 -0.00012 -0.00013 -0.00026 -0.02147 D6 3.13588 0.00003 -0.00024 -0.00020 -0.00044 3.13545 D7 -2.99005 -0.00011 -0.00017 -0.00049 -0.00066 -2.99071 D8 0.16705 -0.00012 -0.00029 -0.00056 -0.00084 0.16621 D9 -0.81241 -0.00034 0.00003 -0.00033 -0.00030 -0.81271 D10 0.57250 -0.00010 -0.00006 0.00040 0.00034 0.57284 D11 -2.88901 -0.00014 0.00018 0.00041 0.00059 -2.88842 D12 2.15254 -0.00023 0.00009 0.00006 0.00014 2.15268 D13 -2.74574 0.00002 0.00000 0.00079 0.00078 -2.74496 D14 0.07594 -0.00003 0.00023 0.00080 0.00103 0.07697 D15 0.02132 -0.00004 0.00012 0.00011 0.00023 0.02155 D16 -3.13576 -0.00004 0.00023 0.00017 0.00041 -3.13536 D17 2.99015 0.00011 0.00016 0.00047 0.00064 2.99079 D18 -0.16693 0.00012 0.00028 0.00053 0.00081 -0.16612 D19 0.81250 0.00034 -0.00004 0.00032 0.00028 0.81278 D20 2.88897 0.00014 -0.00017 -0.00039 -0.00056 2.88841 D21 -0.57250 0.00010 0.00006 -0.00042 -0.00036 -0.57285 D22 -2.15244 0.00022 -0.00009 -0.00008 -0.00017 -2.15261 D23 -0.07597 0.00003 -0.00023 -0.00078 -0.00101 -0.07699 D24 2.74575 -0.00002 0.00001 -0.00082 -0.00081 2.74494 D25 -0.02186 0.00004 -0.00012 -0.00012 -0.00025 -0.02211 D26 3.12397 0.00002 -0.00005 -0.00013 -0.00017 3.12379 D27 3.13591 0.00003 -0.00025 -0.00019 -0.00043 3.13548 D28 -0.00144 0.00001 -0.00017 -0.00019 -0.00036 -0.00180 D29 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D30 -3.13756 -0.00003 0.00008 0.00001 0.00008 -3.13748 D31 3.13749 0.00003 -0.00007 0.00001 -0.00007 3.13743 D32 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D33 0.02187 -0.00004 0.00013 0.00013 0.00025 0.02212 D34 -3.13593 -0.00003 0.00025 0.00020 0.00044 -3.13549 D35 -3.12396 -0.00002 0.00005 0.00012 0.00017 -3.12379 D36 0.00143 -0.00001 0.00017 0.00019 0.00036 0.00179 D37 -1.00712 -0.00001 0.00002 0.00081 0.00083 -1.00629 D38 3.09268 0.00014 0.00029 0.00111 0.00139 3.09407 D39 1.17672 0.00009 -0.00007 0.00072 0.00065 1.17737 D40 2.67878 -0.00022 0.00001 0.00076 0.00077 2.67956 D41 0.49540 -0.00007 0.00028 0.00106 0.00134 0.49674 D42 -1.42056 -0.00012 -0.00007 0.00067 0.00060 -1.41997 D43 0.89262 -0.00024 -0.00002 0.00042 0.00040 0.89302 D44 -1.29076 -0.00009 0.00025 0.00072 0.00096 -1.28980 D45 3.07646 -0.00014 -0.00011 0.00033 0.00022 3.07668 D46 1.00780 0.00000 -0.00003 -0.00091 -0.00094 1.00687 D47 -1.17600 -0.00009 0.00006 -0.00082 -0.00076 -1.17676 D48 -3.09202 -0.00014 -0.00030 -0.00121 -0.00150 -3.09352 D49 -2.67840 0.00022 -0.00002 -0.00079 -0.00081 -2.67921 D50 1.42099 0.00012 0.00007 -0.00071 -0.00064 1.42035 D51 -0.49504 0.00007 -0.00028 -0.00109 -0.00138 -0.49642 D52 -0.89263 0.00023 0.00003 -0.00043 -0.00041 -0.89304 D53 -3.07643 0.00014 0.00011 -0.00035 -0.00024 -3.07667 D54 1.29073 0.00009 -0.00024 -0.00074 -0.00098 1.28975 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001689 0.001800 YES RMS Displacement 0.000516 0.001200 YES Predicted change in Energy=-2.707313D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4665 -DE/DX = 0.0005 ! ! R2 R(1,6) 1.4608 -DE/DX = -0.0001 ! ! R3 R(1,14) 1.3671 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.4608 -DE/DX = -0.0001 ! ! R5 R(2,17) 1.3671 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.3529 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4509 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.0896 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3529 -DE/DX = -0.0001 ! ! R11 R(5,9) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0899 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4227 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4248 -DE/DX = -0.0001 ! ! R15 R(11,14) 2.4 -DE/DX = 0.0046 ! ! R16 R(11,17) 2.4 -DE/DX = 0.0046 ! ! R17 R(14,15) 1.0857 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0842 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0842 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.8276 -DE/DX = -0.0001 ! ! A2 A(2,1,14) 120.1067 -DE/DX = 0.0003 ! ! A3 A(6,1,14) 121.318 -DE/DX = -0.0002 ! ! A4 A(1,2,3) 117.827 -DE/DX = -0.0001 ! ! A5 A(1,2,17) 120.1071 -DE/DX = 0.0003 ! ! A6 A(3,2,17) 121.3182 -DE/DX = -0.0002 ! ! A7 A(2,3,4) 121.5115 -DE/DX = 0.0001 ! ! A8 A(2,3,7) 116.9971 -DE/DX = -0.0001 ! ! A9 A(4,3,7) 121.4853 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.65 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.6942 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.6554 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6498 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.6555 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.6943 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.5114 -DE/DX = 0.0001 ! ! A17 A(1,6,10) 116.997 -DE/DX = -0.0001 ! ! A18 A(5,6,10) 121.4855 -DE/DX = 0.0 ! ! A19 A(12,11,13) 129.6854 -DE/DX = -0.0002 ! ! A20 A(12,11,14) 113.8181 -DE/DX = 0.0001 ! ! A21 A(12,11,17) 113.7872 -DE/DX = 0.0001 ! ! A22 A(13,11,14) 106.2294 -DE/DX = 0.0003 ! ! A23 A(13,11,17) 106.2464 -DE/DX = 0.0003 ! ! A24 A(14,11,17) 72.4902 -DE/DX = -0.0009 ! ! A25 A(1,14,11) 90.4216 -DE/DX = 0.0001 ! ! A26 A(1,14,15) 124.6852 -DE/DX = -0.0001 ! ! A27 A(1,14,16) 121.4595 -DE/DX = 0.0001 ! ! A28 A(11,14,15) 81.0161 -DE/DX = 0.0001 ! ! A29 A(11,14,16) 114.1695 -DE/DX = -0.0002 ! ! A30 A(15,14,16) 111.6442 -DE/DX = 0.0 ! ! A31 A(2,17,11) 90.4197 -DE/DX = 0.0001 ! ! A32 A(2,17,18) 121.4598 -DE/DX = 0.0001 ! ! A33 A(2,17,19) 124.684 -DE/DX = -0.0001 ! ! A34 A(11,17,18) 114.1647 -DE/DX = -0.0002 ! ! A35 A(11,17,19) 81.021 -DE/DX = 0.0001 ! ! A36 A(18,17,19) 111.6455 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0043 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) -170.2306 -DE/DX = -0.0001 ! ! D3 D(14,1,2,3) 170.2222 -DE/DX = 0.0001 ! ! D4 D(14,1,2,17) -0.004 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.2157 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.6729 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -171.3175 -DE/DX = -0.0001 ! ! D8 D(14,1,6,10) 9.5711 -DE/DX = -0.0001 ! ! D9 D(2,1,14,11) -46.5478 -DE/DX = -0.0003 ! ! D10 D(2,1,14,15) 32.8017 -DE/DX = -0.0001 ! ! D11 D(2,1,14,16) -165.5279 -DE/DX = -0.0001 ! ! D12 D(6,1,14,11) 123.3313 -DE/DX = -0.0002 ! ! D13 D(6,1,14,15) -157.3192 -DE/DX = 0.0 ! ! D14 D(6,1,14,16) 4.3512 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.2216 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.6659 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) 171.3231 -DE/DX = 0.0001 ! ! D18 D(17,2,3,7) -9.5645 -DE/DX = 0.0001 ! ! D19 D(1,2,17,11) 46.5527 -DE/DX = 0.0003 ! ! D20 D(1,2,17,18) 165.5257 -DE/DX = 0.0001 ! ! D21 D(1,2,17,19) -32.8016 -DE/DX = 0.0001 ! ! D22 D(3,2,17,11) -123.326 -DE/DX = 0.0002 ! ! D23 D(3,2,17,18) -4.3529 -DE/DX = 0.0 ! ! D24 D(3,2,17,19) 157.3198 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.2527 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 178.9901 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.6747 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.0825 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0016 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.7688 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.7651 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.0021 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.2528 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.6757 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -178.9895 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0819 -DE/DX = 0.0 ! ! D37 D(12,11,14,1) -57.7038 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 177.1975 -DE/DX = 0.0001 ! ! D39 D(12,11,14,16) 67.421 -DE/DX = 0.0001 ! ! D40 D(13,11,14,1) 153.483 -DE/DX = -0.0002 ! ! D41 D(13,11,14,15) 28.3843 -DE/DX = -0.0001 ! ! D42 D(13,11,14,16) -81.3922 -DE/DX = -0.0001 ! ! D43 D(17,11,14,1) 51.1435 -DE/DX = -0.0002 ! ! D44 D(17,11,14,15) -73.9552 -DE/DX = -0.0001 ! ! D45 D(17,11,14,16) 176.2683 -DE/DX = -0.0001 ! ! D46 D(12,11,17,2) 57.7429 -DE/DX = 0.0 ! ! D47 D(12,11,17,18) -67.3796 -DE/DX = -0.0001 ! ! D48 D(12,11,17,19) -177.1597 -DE/DX = -0.0001 ! ! D49 D(13,11,17,2) -153.461 -DE/DX = 0.0002 ! ! D50 D(13,11,17,18) 81.4165 -DE/DX = 0.0001 ! ! D51 D(13,11,17,19) -28.3636 -DE/DX = 0.0001 ! ! D52 D(14,11,17,2) -51.1442 -DE/DX = 0.0002 ! ! D53 D(14,11,17,18) -176.2667 -DE/DX = 0.0001 ! ! D54 D(14,11,17,19) 73.9532 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796019 0.732972 -0.446673 2 6 0 -0.795903 -0.733506 -0.446584 3 6 0 -1.975032 -1.415481 0.081194 4 6 0 -3.047279 -0.725818 0.534065 5 6 0 -3.047417 0.725070 0.533914 6 6 0 -1.975286 1.414838 0.080930 7 1 0 -1.958231 -2.505295 0.079983 8 1 0 -3.934745 -1.231608 0.913312 9 1 0 -3.934991 1.230772 0.913023 10 1 0 -1.958692 2.504655 0.079473 11 16 0 1.598121 -0.000059 0.739867 12 8 0 1.115890 -0.000646 2.078316 13 8 0 2.938036 0.000371 0.255571 14 6 0 0.349744 1.418776 -0.739479 15 1 0 1.112591 1.079533 -1.433540 16 1 0 0.445933 2.477262 -0.525602 17 6 0 0.349959 -1.419180 -0.739390 18 1 0 0.446341 -2.477618 -0.525361 19 1 0 1.112694 -1.079887 -1.433548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466477 0.000000 3 C 2.506903 1.460816 0.000000 4 C 2.856237 2.455693 1.352938 0.000000 5 C 2.455689 2.856245 2.436580 1.450888 0.000000 6 C 1.460814 2.506910 2.830319 2.436577 1.352937 7 H 3.480585 2.183464 1.089944 2.135124 3.439133 8 H 3.944710 3.456842 2.136985 1.089609 2.181716 9 H 3.456838 3.944717 3.396474 2.181716 1.089608 10 H 2.183460 3.480588 3.920170 3.439132 2.135125 11 S 2.770761 2.770733 3.899319 4.706254 4.706299 12 O 3.251024 3.250716 3.942594 4.499174 4.499441 13 O 3.869498 3.869612 5.115983 6.035637 6.035588 14 C 1.367054 2.455730 3.756474 4.214376 3.693706 15 H 2.176420 2.811324 4.248874 4.943206 4.615430 16 H 2.142714 3.443462 4.624145 4.856454 4.049228 17 C 2.455749 1.367071 2.465554 3.693734 4.214413 18 H 3.443477 2.142733 2.712765 4.049268 4.856503 19 H 2.811328 2.176424 3.455593 4.615436 4.943208 6 7 8 9 10 6 C 0.000000 7 H 3.920170 0.000000 8 H 3.396471 2.494659 0.000000 9 H 2.136985 4.308101 2.462380 0.000000 10 H 1.089944 5.009949 4.308101 2.494663 0.000000 11 S 3.899407 4.399919 5.670926 5.671002 4.400072 12 O 3.943161 4.440362 5.327421 5.327823 4.441279 13 O 5.115854 5.502965 7.013239 7.013176 5.502762 14 C 2.465533 4.625646 5.302179 4.596202 2.679308 15 H 3.455581 4.956984 6.026997 5.568422 3.708499 16 H 2.712734 5.565304 5.917477 4.776597 2.479735 17 C 3.756507 2.679321 4.596226 5.302218 4.625676 18 H 4.624185 2.479753 4.776635 5.917532 5.565344 19 H 4.248873 3.708523 5.568430 6.026996 4.956974 11 12 13 14 15 11 S 0.000000 12 O 1.422671 0.000000 13 O 1.424751 2.577328 0.000000 14 C 2.400000 3.246799 3.114683 0.000000 15 H 2.474865 3.674226 2.711077 1.085699 0.000000 16 H 3.010992 3.656401 3.599417 1.084154 1.795113 17 C 2.400003 3.246284 3.114999 2.837955 2.703150 18 H 3.010929 3.655519 3.599837 3.903468 3.731220 19 H 2.474955 3.673957 2.711449 2.703173 2.159421 16 17 18 19 16 H 0.000000 17 C 3.903483 0.000000 18 H 4.954880 1.084154 0.000000 19 H 3.731253 1.085698 1.795127 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 -0.651023 -0.733478 0.655698 2 6 0 -0.651004 0.733000 0.656155 3 6 0 -1.796690 1.415114 0.059407 4 6 0 -2.840045 0.725568 -0.456711 5 6 0 -2.840091 -0.725320 -0.457101 6 6 0 -1.796763 -1.415204 0.058616 7 1 0 -1.780067 2.504929 0.062016 8 1 0 -3.703410 1.231457 -0.887903 9 1 0 -3.703501 -1.230923 -0.888534 10 1 0 -1.780208 -2.505021 0.060657 11 16 0 1.809421 0.000108 -0.386024 12 8 0 1.407678 0.001168 -1.750794 13 8 0 3.118148 -0.000438 0.177135 14 6 0 0.475337 -1.419335 1.015904 15 1 0 1.195514 -1.080314 1.754248 16 1 0 0.584154 -2.477738 0.807741 17 6 0 0.475359 1.418620 1.016871 18 1 0 0.584231 2.477142 0.809344 19 1 0 1.195466 1.079107 1.755055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9767652 0.7025112 0.6576835 ********************************************************************** 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 -- -1.17792 -1.10888 -1.09283 -1.03204 -0.99874 Alpha occ. eigenvalues -- -0.91166 -0.85769 -0.78184 -0.73639 -0.73066 Alpha occ. eigenvalues -- -0.64126 -0.62060 -0.60250 -0.55278 -0.55239 Alpha occ. eigenvalues -- -0.54174 -0.53768 -0.53235 -0.52075 -0.51073 Alpha occ. eigenvalues -- -0.48238 -0.46646 -0.44280 -0.43359 -0.43044 Alpha occ. eigenvalues -- -0.41486 -0.40135 -0.33009 -0.32982 Alpha virt. eigenvalues -- -0.05277 -0.01507 0.01751 0.02748 0.04342 Alpha virt. eigenvalues -- 0.08165 0.10361 0.12929 0.13317 0.14639 Alpha virt. eigenvalues -- 0.15851 0.17089 0.17718 0.18392 0.19703 Alpha virt. eigenvalues -- 0.19765 0.20253 0.20414 0.20836 0.21371 Alpha virt. eigenvalues -- 0.21489 0.21495 0.22086 0.29284 0.29741 Alpha virt. eigenvalues -- 0.30414 0.30737 0.34125 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.943902 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.943836 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173470 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124351 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124359 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173467 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.844201 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849623 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849623 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844205 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.709026 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.631772 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.660914 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.405661 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.823649 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834288 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.405715 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834282 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823656 Mulliken charges: 1 1 C 0.056098 2 C 0.056164 3 C -0.173470 4 C -0.124351 5 C -0.124359 6 C -0.173467 7 H 0.155799 8 H 0.150377 9 H 0.150377 10 H 0.155795 11 S 1.290974 12 O -0.631772 13 O -0.660914 14 C -0.405661 15 H 0.176351 16 H 0.165712 17 C -0.405715 18 H 0.165718 19 H 0.176344 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056098 2 C 0.056164 3 C -0.017671 4 C 0.026027 5 C 0.026018 6 C -0.017672 11 S 1.290974 12 O -0.631772 13 O -0.660914 14 C -0.063599 17 C -0.063653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2714 Y= -0.0014 Z= 1.9196 Tot= 3.7930 N-N= 3.375454863079D+02 E-N=-6.032003722396D+02 KE=-3.433680952969D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C8H8O2S1|XY3513|28-Jan-20 18|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-0.7960186887,0.7329718784,-0.446672 5039|C,-0.7959028823,-0.7335055969,-0.446583823|C,-1.9750317196,-1.415 4805561,0.0811941984|C,-3.047279262,-0.7258180679,0.534065106|C,-3.047 4171475,0.7250704027,0.5339140349|C,-1.9752863876,1.4148380401,0.08092 95648|H,-1.9582309582,-2.5052946984,0.0799831187|H,-3.9347450979,-1.23 16083935,0.9133121062|H,-3.9349914979,1.2307718135,0.9130234451|H,-1.9 586919046,2.5046546669,0.0794732995|S,1.5981208999,-0.000059303,0.7398 669819|O,1.1158897824,-0.0006462924,2.0783162784|O,2.9380363363,0.0003 709186,0.2555710686|C,0.349744475,1.4187757205,-0.7394786782|H,1.11259 14967,1.0795332962,-1.4335400327|H,0.445932712,2.4772623377,-0.5256023 66|C,0.3499590051,-1.4191796789,-0.7393904455|H,0.4463413355,-2.477617 8652,-0.525361441|H,1.1126943634,-1.0798872423,-1.4335482224||Version= EM64W-G09RevD.01|State=1-A|HF=0.0036844|RMSD=8.204e-009|RMSF=1.384e-00 3|Dipole=-1.2398569,0.0001981,-0.8304654|PG=C01 [X(C8H8O2S1)]||@ A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 17:32:35 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_CHELE_MINI2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7960186887,0.7329718784,-0.4466725039 C,0,-0.7959028823,-0.7335055969,-0.446583823 C,0,-1.9750317196,-1.4154805561,0.0811941984 C,0,-3.047279262,-0.7258180679,0.534065106 C,0,-3.0474171475,0.7250704027,0.5339140349 C,0,-1.9752863876,1.4148380401,0.0809295648 H,0,-1.9582309582,-2.5052946984,0.0799831187 H,0,-3.9347450979,-1.2316083935,0.9133121062 H,0,-3.9349914979,1.2307718135,0.9130234451 H,0,-1.9586919046,2.5046546669,0.0794732995 S,0,1.5981208999,-0.000059303,0.7398669819 O,0,1.1158897824,-0.0006462924,2.0783162784 O,0,2.9380363363,0.0003709186,0.2555710686 C,0,0.349744475,1.4187757205,-0.7394786782 H,0,1.1125914967,1.0795332962,-1.4335400327 H,0,0.445932712,2.4772623377,-0.525602366 C,0,0.3499590051,-1.4191796789,-0.7393904455 H,0,0.4463413355,-2.4776178652,-0.525361441 H,0,1.1126943634,-1.0798872423,-1.4335482224 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4665 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4608 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3671 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4608 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.3671 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3529 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4509 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3529 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4227 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4248 calculate D2E/DX2 analytically ! ! R15 R(11,14) 2.4 frozen, calculate D2E/DX2 analyt! ! R16 R(11,17) 2.4 frozen, calculate D2E/DX2 analyt! ! R17 R(14,15) 1.0857 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0842 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0842 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0857 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.8276 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.1067 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 121.318 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.827 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 120.1071 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 121.3182 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5115 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 116.9971 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.4853 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.65 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 121.6942 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.6554 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6498 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.6555 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.6943 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5114 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 116.997 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.4855 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 129.6854 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 113.8181 calculate D2E/DX2 analytically ! ! A21 A(12,11,17) 113.7872 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 106.2294 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 106.2464 calculate D2E/DX2 analytically ! ! A24 A(14,11,17) 72.4902 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 90.4216 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 124.6852 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 121.4595 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 81.0161 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 114.1695 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 111.6442 calculate D2E/DX2 analytically ! ! A31 A(2,17,11) 90.4197 calculate D2E/DX2 analytically ! ! A32 A(2,17,18) 121.4598 calculate D2E/DX2 analytically ! ! A33 A(2,17,19) 124.684 calculate D2E/DX2 analytically ! ! A34 A(11,17,18) 114.1647 calculate D2E/DX2 analytically ! ! A35 A(11,17,19) 81.021 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 111.6455 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0043 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) -170.2306 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 170.2222 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,17) -0.004 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.2157 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.6729 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) -171.3175 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,10) 9.5711 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,11) -46.5478 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,15) 32.8017 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,16) -165.5279 calculate D2E/DX2 analytically ! ! D12 D(6,1,14,11) 123.3313 calculate D2E/DX2 analytically ! ! D13 D(6,1,14,15) -157.3192 calculate D2E/DX2 analytically ! ! D14 D(6,1,14,16) 4.3512 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.2216 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.6659 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,4) 171.3231 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,7) -9.5645 calculate D2E/DX2 analytically ! ! D19 D(1,2,17,11) 46.5527 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,18) 165.5257 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,19) -32.8016 calculate D2E/DX2 analytically ! ! D22 D(3,2,17,11) -123.326 calculate D2E/DX2 analytically ! ! D23 D(3,2,17,18) -4.3529 calculate D2E/DX2 analytically ! ! D24 D(3,2,17,19) 157.3198 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.2527 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 178.9901 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.6747 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.0825 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0016 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.7688 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.7651 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.0021 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.2528 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.6757 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -178.9895 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0819 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,1) -57.7038 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 177.1975 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 67.421 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,1) 153.483 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) 28.3843 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) -81.3922 calculate D2E/DX2 analytically ! ! D43 D(17,11,14,1) 51.1435 calculate D2E/DX2 analytically ! ! D44 D(17,11,14,15) -73.9552 calculate D2E/DX2 analytically ! ! D45 D(17,11,14,16) 176.2683 calculate D2E/DX2 analytically ! ! D46 D(12,11,17,2) 57.7429 calculate D2E/DX2 analytically ! ! D47 D(12,11,17,18) -67.3796 calculate D2E/DX2 analytically ! ! D48 D(12,11,17,19) -177.1597 calculate D2E/DX2 analytically ! ! D49 D(13,11,17,2) -153.461 calculate D2E/DX2 analytically ! ! D50 D(13,11,17,18) 81.4165 calculate D2E/DX2 analytically ! ! D51 D(13,11,17,19) -28.3636 calculate D2E/DX2 analytically ! ! D52 D(14,11,17,2) -51.1442 calculate D2E/DX2 analytically ! ! D53 D(14,11,17,18) -176.2667 calculate D2E/DX2 analytically ! ! D54 D(14,11,17,19) 73.9532 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796019 0.732972 -0.446673 2 6 0 -0.795903 -0.733506 -0.446584 3 6 0 -1.975032 -1.415481 0.081194 4 6 0 -3.047279 -0.725818 0.534065 5 6 0 -3.047417 0.725070 0.533914 6 6 0 -1.975286 1.414838 0.080930 7 1 0 -1.958231 -2.505295 0.079983 8 1 0 -3.934745 -1.231608 0.913312 9 1 0 -3.934991 1.230772 0.913023 10 1 0 -1.958692 2.504655 0.079473 11 16 0 1.598121 -0.000059 0.739867 12 8 0 1.115890 -0.000646 2.078316 13 8 0 2.938036 0.000371 0.255571 14 6 0 0.349744 1.418776 -0.739479 15 1 0 1.112591 1.079533 -1.433540 16 1 0 0.445933 2.477262 -0.525602 17 6 0 0.349959 -1.419180 -0.739390 18 1 0 0.446341 -2.477618 -0.525361 19 1 0 1.112694 -1.079887 -1.433548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466477 0.000000 3 C 2.506903 1.460816 0.000000 4 C 2.856237 2.455693 1.352938 0.000000 5 C 2.455689 2.856245 2.436580 1.450888 0.000000 6 C 1.460814 2.506910 2.830319 2.436577 1.352937 7 H 3.480585 2.183464 1.089944 2.135124 3.439133 8 H 3.944710 3.456842 2.136985 1.089609 2.181716 9 H 3.456838 3.944717 3.396474 2.181716 1.089608 10 H 2.183460 3.480588 3.920170 3.439132 2.135125 11 S 2.770761 2.770733 3.899319 4.706254 4.706299 12 O 3.251024 3.250716 3.942594 4.499174 4.499441 13 O 3.869498 3.869612 5.115983 6.035637 6.035588 14 C 1.367054 2.455730 3.756474 4.214376 3.693706 15 H 2.176420 2.811324 4.248874 4.943206 4.615430 16 H 2.142714 3.443462 4.624145 4.856454 4.049228 17 C 2.455749 1.367071 2.465554 3.693734 4.214413 18 H 3.443477 2.142733 2.712765 4.049268 4.856503 19 H 2.811328 2.176424 3.455593 4.615436 4.943208 6 7 8 9 10 6 C 0.000000 7 H 3.920170 0.000000 8 H 3.396471 2.494659 0.000000 9 H 2.136985 4.308101 2.462380 0.000000 10 H 1.089944 5.009949 4.308101 2.494663 0.000000 11 S 3.899407 4.399919 5.670926 5.671002 4.400072 12 O 3.943161 4.440362 5.327421 5.327823 4.441279 13 O 5.115854 5.502965 7.013239 7.013176 5.502762 14 C 2.465533 4.625646 5.302179 4.596202 2.679308 15 H 3.455581 4.956984 6.026997 5.568422 3.708499 16 H 2.712734 5.565304 5.917477 4.776597 2.479735 17 C 3.756507 2.679321 4.596226 5.302218 4.625676 18 H 4.624185 2.479753 4.776635 5.917532 5.565344 19 H 4.248873 3.708523 5.568430 6.026996 4.956974 11 12 13 14 15 11 S 0.000000 12 O 1.422671 0.000000 13 O 1.424751 2.577328 0.000000 14 C 2.400000 3.246799 3.114683 0.000000 15 H 2.474865 3.674226 2.711077 1.085699 0.000000 16 H 3.010992 3.656401 3.599417 1.084154 1.795113 17 C 2.400003 3.246284 3.114999 2.837955 2.703150 18 H 3.010929 3.655519 3.599837 3.903468 3.731220 19 H 2.474955 3.673957 2.711449 2.703173 2.159421 16 17 18 19 16 H 0.000000 17 C 3.903483 0.000000 18 H 4.954880 1.084154 0.000000 19 H 3.731253 1.085698 1.795127 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 -0.651023 -0.733478 0.655698 2 6 0 -0.651004 0.733000 0.656155 3 6 0 -1.796690 1.415114 0.059407 4 6 0 -2.840045 0.725568 -0.456711 5 6 0 -2.840091 -0.725320 -0.457101 6 6 0 -1.796763 -1.415204 0.058616 7 1 0 -1.780067 2.504929 0.062016 8 1 0 -3.703410 1.231457 -0.887903 9 1 0 -3.703501 -1.230923 -0.888534 10 1 0 -1.780208 -2.505021 0.060657 11 16 0 1.809421 0.000108 -0.386024 12 8 0 1.407678 0.001168 -1.750794 13 8 0 3.118148 -0.000438 0.177135 14 6 0 0.475337 -1.419335 1.015904 15 1 0 1.195514 -1.080314 1.754248 16 1 0 0.584154 -2.477738 0.807741 17 6 0 0.475359 1.418620 1.016871 18 1 0 0.584231 2.477142 0.809344 19 1 0 1.195466 1.079107 1.755055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9767652 0.7025112 0.6576835 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 337.5454863079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_CHELE_MINI2.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) = 0.368444898146E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0001 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=3.22D-01 Max=5.43D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.60D-02 Max=1.09D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.31D-02 Max=1.89D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.41D-03 Max=7.44D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.17D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.54D-04 Max=2.63D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.94D-05 Max=8.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.46D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=4.46D-06 Max=3.59D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=7.55D-07 Max=5.99D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.34D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=2.99D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.63D-09 Max=3.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 107.23 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 -- -1.17792 -1.10888 -1.09283 -1.03204 -0.99874 Alpha occ. eigenvalues -- -0.91166 -0.85769 -0.78184 -0.73639 -0.73066 Alpha occ. eigenvalues -- -0.64126 -0.62060 -0.60250 -0.55278 -0.55239 Alpha occ. eigenvalues -- -0.54174 -0.53768 -0.53235 -0.52075 -0.51073 Alpha occ. eigenvalues -- -0.48238 -0.46646 -0.44280 -0.43359 -0.43044 Alpha occ. eigenvalues -- -0.41486 -0.40135 -0.33009 -0.32982 Alpha virt. eigenvalues -- -0.05277 -0.01507 0.01751 0.02748 0.04342 Alpha virt. eigenvalues -- 0.08165 0.10361 0.12929 0.13317 0.14639 Alpha virt. eigenvalues -- 0.15851 0.17089 0.17718 0.18392 0.19703 Alpha virt. eigenvalues -- 0.19765 0.20253 0.20414 0.20836 0.21371 Alpha virt. eigenvalues -- 0.21489 0.21495 0.22086 0.29284 0.29741 Alpha virt. eigenvalues -- 0.30414 0.30737 0.34125 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.943902 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.943836 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173470 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124351 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124359 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173467 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.844201 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849623 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849623 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844205 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.709026 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.631772 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.660914 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.405661 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.823649 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834288 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.405715 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834282 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823656 Mulliken charges: 1 1 C 0.056098 2 C 0.056164 3 C -0.173470 4 C -0.124351 5 C -0.124359 6 C -0.173467 7 H 0.155799 8 H 0.150377 9 H 0.150377 10 H 0.155795 11 S 1.290974 12 O -0.631772 13 O -0.660914 14 C -0.405661 15 H 0.176351 16 H 0.165712 17 C -0.405715 18 H 0.165718 19 H 0.176344 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056098 2 C 0.056164 3 C -0.017671 4 C 0.026027 5 C 0.026018 6 C -0.017672 11 S 1.290974 12 O -0.631772 13 O -0.660914 14 C -0.063599 17 C -0.063653 APT charges: 1 1 C -0.047886 2 C -0.047739 3 C -0.180002 4 C -0.152580 5 C -0.152603 6 C -0.179974 7 H 0.179141 8 H 0.189533 9 H 0.189533 10 H 0.179141 11 S 1.631021 12 O -0.765414 13 O -0.911181 14 C -0.324053 15 H 0.134853 16 H 0.223763 17 C -0.324224 18 H 0.223769 19 H 0.134868 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.047886 2 C -0.047739 3 C -0.000860 4 C 0.036953 5 C 0.036931 6 C -0.000833 11 S 1.631021 12 O -0.765414 13 O -0.911181 14 C 0.034563 17 C 0.034413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2714 Y= -0.0014 Z= 1.9196 Tot= 3.7930 N-N= 3.375454863079D+02 E-N=-6.032003722387D+02 KE=-3.433680953021D+01 Exact polarizability: 154.385 -0.011 106.555 23.915 0.002 60.748 Approx polarizability: 125.853 -0.018 80.340 30.992 -0.007 56.449 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 --- -373.5091 -31.5104 -17.6119 -13.2042 -0.0176 -0.0113 Low frequencies --- 0.0476 70.9414 71.1349 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 38.4681247 91.2255691 30.0983165 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 -- -373.5091 70.8587 71.1225 Red. masses -- 5.6455 7.6044 6.1986 Frc consts -- 0.4640 0.0225 0.0185 IR Inten -- 5.4746 3.1154 2.2664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.03 -0.03 0.00 -0.10 -0.03 -0.04 0.07 2 6 -0.03 -0.04 -0.03 -0.03 0.00 -0.11 0.03 -0.04 -0.06 3 6 0.02 -0.01 0.02 -0.09 0.00 0.01 0.11 -0.05 -0.21 4 6 -0.01 -0.02 0.01 -0.19 0.00 0.20 0.07 -0.04 -0.13 5 6 -0.01 0.02 0.01 -0.20 0.00 0.21 -0.06 -0.04 0.12 6 6 0.02 0.01 0.02 -0.11 0.00 0.03 -0.10 -0.05 0.21 7 1 0.02 -0.01 0.02 -0.07 0.00 -0.03 0.21 -0.05 -0.39 8 1 0.00 0.01 0.02 -0.26 0.00 0.33 0.14 -0.04 -0.25 9 1 0.00 -0.01 0.02 -0.27 0.00 0.36 -0.11 -0.04 0.22 10 1 0.02 0.01 0.02 -0.10 0.00 0.01 -0.20 -0.05 0.39 11 16 -0.15 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 12 8 0.01 0.00 0.09 0.40 0.02 -0.12 -0.02 0.43 0.01 13 8 -0.03 0.00 -0.03 -0.02 -0.01 0.24 0.00 -0.15 -0.01 14 6 0.21 0.15 -0.24 -0.03 -0.02 -0.15 -0.05 -0.07 0.05 15 1 -0.10 -0.02 0.15 -0.01 -0.04 -0.16 0.04 -0.04 -0.04 16 1 0.29 0.19 -0.43 -0.05 -0.02 -0.16 -0.10 -0.08 0.12 17 6 0.21 -0.15 -0.24 -0.02 0.01 -0.15 0.05 -0.07 -0.04 18 1 0.29 -0.19 -0.43 -0.04 0.01 -0.17 0.10 -0.08 -0.10 19 1 -0.10 0.02 0.15 -0.01 0.03 -0.16 -0.04 -0.05 0.05 4 5 6 A A A Frequencies -- 89.9651 138.6358 154.2048 Red. masses -- 6.4123 10.9731 4.6675 Frc consts -- 0.0306 0.1243 0.0654 IR Inten -- 4.5142 4.1005 29.0040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.00 -0.05 0.00 -0.16 -0.03 -0.02 0.04 2 6 0.05 -0.09 0.00 -0.05 0.00 -0.16 0.03 -0.02 -0.04 3 6 0.15 -0.01 -0.09 -0.08 0.00 -0.11 -0.04 0.00 0.11 4 6 0.09 0.07 -0.06 -0.18 0.00 0.09 -0.04 0.01 0.10 5 6 -0.09 0.07 0.06 -0.18 0.00 0.09 0.04 0.01 -0.10 6 6 -0.15 -0.01 0.09 -0.08 0.00 -0.11 0.04 0.00 -0.11 7 1 0.28 -0.01 -0.18 -0.04 0.00 -0.19 -0.09 0.00 0.23 8 1 0.16 0.14 -0.13 -0.25 0.00 0.22 -0.11 0.02 0.24 9 1 -0.16 0.14 0.13 -0.25 0.00 0.22 0.11 0.02 -0.24 10 1 -0.28 -0.01 0.18 -0.04 0.00 -0.19 0.09 0.00 -0.23 11 16 0.00 0.00 0.00 0.22 0.00 0.17 0.00 -0.14 0.00 12 8 0.00 -0.13 0.00 -0.18 0.00 0.28 0.00 0.18 0.00 13 8 0.00 0.45 0.00 0.41 0.00 -0.27 0.00 0.16 0.00 14 6 -0.08 -0.17 -0.05 -0.09 -0.01 -0.05 -0.11 -0.04 0.24 15 1 0.00 -0.22 -0.12 -0.16 -0.01 0.01 -0.12 0.06 0.20 16 1 -0.16 -0.17 -0.08 -0.09 -0.01 -0.03 -0.14 -0.07 0.38 17 6 0.08 -0.17 0.05 -0.09 0.01 -0.05 0.11 -0.04 -0.24 18 1 0.16 -0.17 0.08 -0.09 0.01 -0.03 0.14 -0.07 -0.38 19 1 0.00 -0.22 0.12 -0.16 0.01 0.02 0.12 0.06 -0.20 7 8 9 A A A Frequencies -- 219.6102 231.1620 280.7867 Red. masses -- 5.2346 9.2708 4.0539 Frc consts -- 0.1487 0.2919 0.1883 IR Inten -- 5.0015 56.2001 30.6862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 0.16 -0.04 -0.10 0.04 -0.03 0.01 -0.02 2 6 -0.13 -0.01 0.16 0.04 -0.10 -0.04 -0.03 -0.01 -0.02 3 6 -0.14 0.00 0.18 0.05 -0.04 0.05 0.05 0.01 -0.11 4 6 0.02 0.00 -0.15 0.00 0.02 0.07 -0.04 0.00 0.06 5 6 0.02 0.00 -0.15 0.00 0.02 -0.07 -0.04 0.00 0.06 6 6 -0.14 0.00 0.18 -0.05 -0.04 -0.05 0.05 -0.01 -0.11 7 1 -0.23 0.00 0.37 0.06 -0.04 0.13 0.13 0.01 -0.28 8 1 0.11 0.00 -0.32 -0.03 0.06 0.19 -0.07 0.00 0.12 9 1 0.11 0.00 -0.32 0.03 0.06 -0.19 -0.07 0.00 0.12 10 1 -0.23 0.00 0.37 -0.06 -0.04 -0.13 0.13 -0.01 -0.28 11 16 0.05 0.00 0.00 0.00 0.39 0.00 -0.10 0.00 0.03 12 8 0.21 0.00 -0.05 0.00 -0.18 0.00 0.21 0.00 -0.08 13 8 0.14 0.00 -0.18 0.00 -0.18 0.00 0.01 0.00 -0.19 14 6 -0.03 0.05 -0.03 -0.15 -0.14 0.22 -0.01 0.12 0.17 15 1 -0.02 0.02 -0.03 -0.01 -0.05 0.02 -0.15 0.26 0.26 16 1 -0.01 0.07 -0.12 -0.21 -0.18 0.37 0.11 0.11 0.30 17 6 -0.03 -0.05 -0.03 0.15 -0.14 -0.22 -0.01 -0.12 0.17 18 1 -0.01 -0.07 -0.12 0.21 -0.17 -0.37 0.11 -0.11 0.30 19 1 -0.02 -0.02 -0.03 0.01 -0.05 -0.02 -0.15 -0.26 0.26 10 11 12 A A A Frequencies -- 357.2847 408.0384 438.8471 Red. masses -- 3.5603 2.5060 2.6641 Frc consts -- 0.2678 0.2458 0.3023 IR Inten -- 39.9591 0.5790 1.1442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.03 -0.03 0.13 0.06 0.01 0.11 -0.07 2 6 -0.05 0.00 -0.03 0.03 0.13 -0.06 -0.01 0.11 0.07 3 6 -0.05 0.02 0.02 -0.03 0.02 -0.09 -0.08 0.01 0.09 4 6 -0.03 0.00 -0.03 -0.06 -0.08 0.10 0.07 -0.07 -0.13 5 6 -0.03 0.00 -0.03 0.06 -0.08 -0.10 -0.07 -0.07 0.13 6 6 -0.05 -0.02 0.02 0.03 0.02 0.09 0.08 0.01 -0.09 7 1 -0.07 0.02 0.08 -0.11 0.02 -0.15 -0.20 0.01 0.13 8 1 -0.03 -0.01 -0.03 -0.21 -0.13 0.32 0.22 -0.10 -0.46 9 1 -0.03 0.01 -0.03 0.21 -0.13 -0.32 -0.22 -0.10 0.46 10 1 -0.07 -0.02 0.08 0.11 0.02 0.15 0.20 0.01 -0.13 11 16 0.10 0.00 -0.09 0.00 0.00 0.00 0.00 0.01 0.00 12 8 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.07 0.23 0.04 -0.10 -0.04 -0.08 -0.12 -0.03 0.01 15 1 -0.06 0.46 0.07 0.06 -0.25 -0.15 -0.09 -0.15 0.04 16 1 0.29 0.23 0.18 -0.34 -0.05 -0.16 -0.24 -0.04 -0.05 17 6 0.07 -0.23 0.04 0.10 -0.04 0.08 0.12 -0.03 -0.01 18 1 0.29 -0.23 0.18 0.34 -0.05 0.16 0.24 -0.04 0.05 19 1 -0.06 -0.46 0.07 -0.06 -0.25 0.15 0.09 -0.15 -0.04 13 14 15 A A A Frequencies -- 443.7340 482.5527 556.9808 Red. masses -- 2.8787 4.7631 6.7997 Frc consts -- 0.3340 0.6535 1.2429 IR Inten -- 43.5255 0.2405 1.0767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.22 0.18 -0.02 0.09 -0.16 -0.02 -0.06 2 6 -0.10 0.00 0.22 -0.18 -0.02 -0.09 -0.16 0.02 -0.06 3 6 0.05 -0.02 -0.11 -0.16 0.11 -0.05 0.05 0.35 0.02 4 6 -0.03 0.00 0.04 -0.14 0.12 -0.10 0.25 0.02 0.13 5 6 -0.03 0.00 0.04 0.14 0.12 0.10 0.25 -0.02 0.13 6 6 0.05 0.02 -0.11 0.16 0.11 0.05 0.05 -0.35 0.02 7 1 0.24 -0.02 -0.48 -0.09 0.10 0.02 0.06 0.33 -0.03 8 1 0.02 0.01 -0.05 -0.17 -0.03 -0.19 0.14 -0.20 0.05 9 1 0.02 -0.01 -0.05 0.17 -0.03 0.19 0.14 0.20 0.05 10 1 0.25 0.02 -0.49 0.09 0.10 -0.02 0.06 -0.33 -0.03 11 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 8 0.02 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 14 6 -0.01 0.01 -0.04 0.12 -0.17 0.05 -0.14 0.05 -0.08 15 1 0.01 -0.11 0.00 0.27 -0.35 -0.03 -0.15 0.05 -0.08 16 1 0.05 0.07 -0.32 -0.10 -0.19 0.01 -0.13 0.05 -0.09 17 6 0.00 -0.01 -0.04 -0.12 -0.17 -0.05 -0.14 -0.04 -0.08 18 1 0.05 -0.07 -0.32 0.10 -0.19 -0.01 -0.13 -0.05 -0.09 19 1 0.01 0.11 0.00 -0.27 -0.35 0.03 -0.15 -0.05 -0.08 16 17 18 A A A Frequencies -- 707.7713 719.5485 733.3373 Red. masses -- 2.9660 1.1240 1.0956 Frc consts -- 0.8754 0.3429 0.3471 IR Inten -- 0.0209 3.4624 0.0269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.03 0.25 0.00 0.00 0.01 -0.02 0.00 0.04 2 6 0.12 -0.03 -0.25 0.00 0.00 0.01 0.02 0.00 -0.04 3 6 0.00 -0.02 0.04 -0.02 0.01 0.01 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.01 0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.01 0.01 0.00 6 6 0.00 -0.02 -0.04 -0.02 -0.01 0.01 0.01 0.00 0.01 7 1 -0.21 -0.01 0.52 0.10 0.00 -0.22 0.01 0.00 -0.03 8 1 0.05 0.03 -0.07 0.09 0.00 -0.20 -0.02 -0.01 -0.01 9 1 -0.05 0.03 0.07 0.09 0.00 -0.20 0.02 -0.01 0.01 10 1 0.21 -0.01 -0.52 0.10 0.00 -0.22 -0.01 0.00 0.03 11 16 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 0.00 12 8 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.04 -0.04 0.02 0.02 -0.04 -0.02 -0.01 0.04 15 1 0.19 -0.02 -0.19 0.27 0.13 -0.32 -0.27 -0.15 0.34 16 1 -0.05 0.03 -0.08 -0.19 -0.09 0.38 0.22 0.11 -0.47 17 6 -0.02 0.04 0.04 0.02 -0.02 -0.04 0.02 -0.01 -0.04 18 1 0.05 0.03 0.08 -0.19 0.09 0.39 -0.22 0.11 0.47 19 1 -0.19 -0.02 0.19 0.27 -0.13 -0.32 0.27 -0.15 -0.34 19 20 21 A A A Frequencies -- 813.5964 819.7493 854.5915 Red. masses -- 1.2644 5.6296 2.9217 Frc consts -- 0.4931 2.2289 1.2572 IR Inten -- 70.7674 2.6259 6.8268 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.05 0.11 0.01 0.06 0.03 -0.14 0.05 2 6 0.02 0.01 -0.05 -0.11 0.01 -0.06 0.03 0.14 0.06 3 6 -0.03 0.01 0.06 0.06 0.22 0.03 -0.09 0.15 -0.06 4 6 -0.02 0.00 0.05 0.27 -0.16 0.14 -0.05 0.02 -0.03 5 6 -0.02 0.00 0.05 -0.27 -0.16 -0.14 -0.05 -0.02 -0.03 6 6 -0.03 -0.01 0.06 -0.06 0.22 -0.03 -0.09 -0.15 -0.06 7 1 0.12 0.00 -0.26 -0.06 0.20 -0.08 -0.22 0.14 -0.08 8 1 0.24 0.00 -0.49 0.29 -0.05 0.14 -0.16 -0.10 0.04 9 1 0.24 0.00 -0.49 -0.29 -0.05 -0.14 -0.16 0.10 0.04 10 1 0.12 0.00 -0.26 0.06 0.20 0.08 -0.22 -0.14 -0.08 11 16 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 12 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 14 6 0.00 -0.03 0.02 0.13 -0.05 0.08 0.11 -0.11 0.03 15 1 -0.18 -0.02 0.19 0.21 -0.25 0.08 0.13 0.14 -0.08 16 1 0.15 0.02 -0.12 0.06 -0.03 -0.10 0.50 -0.05 0.02 17 6 0.00 0.03 0.02 -0.13 -0.05 -0.08 0.11 0.11 0.03 18 1 0.15 -0.02 -0.12 -0.06 -0.03 0.10 0.50 0.05 0.02 19 1 -0.18 0.02 0.19 -0.21 -0.25 -0.08 0.13 -0.14 -0.08 22 23 24 A A A Frequencies -- 894.7181 944.5116 954.0217 Red. masses -- 1.4826 1.5203 1.6145 Frc consts -- 0.6993 0.7991 0.8658 IR Inten -- 1.0303 5.7322 6.8216 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.06 -0.02 -0.01 0.01 0.04 0.02 -0.05 2 6 -0.03 0.00 0.06 -0.02 0.01 0.01 -0.04 0.02 0.05 3 6 0.03 0.03 -0.10 0.02 -0.06 0.05 0.04 -0.09 0.00 4 6 0.03 -0.01 -0.06 0.04 -0.02 -0.02 0.02 0.02 -0.03 5 6 -0.03 -0.01 0.06 0.04 0.02 -0.02 -0.02 0.02 0.03 6 6 -0.03 0.03 0.10 0.02 0.06 0.05 -0.04 -0.09 0.00 7 1 -0.28 0.03 0.48 0.13 -0.06 -0.15 0.05 -0.08 0.12 8 1 -0.17 -0.03 0.31 -0.03 0.04 0.21 -0.02 0.14 0.19 9 1 0.17 -0.03 -0.31 -0.03 -0.04 0.21 0.02 0.14 -0.19 10 1 0.28 0.03 -0.48 0.13 0.06 -0.15 -0.05 -0.08 -0.12 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 14 6 -0.01 -0.03 -0.01 -0.05 -0.07 -0.07 0.04 0.08 0.07 15 1 -0.14 0.09 0.08 -0.29 0.40 0.00 0.28 -0.39 0.00 16 1 0.10 -0.02 0.06 0.31 -0.05 0.22 -0.32 0.06 -0.23 17 6 0.01 -0.03 0.01 -0.05 0.07 -0.07 -0.04 0.08 -0.07 18 1 -0.10 -0.02 -0.06 0.31 0.05 0.22 0.32 0.06 0.23 19 1 0.14 0.09 -0.08 -0.29 -0.40 0.00 -0.28 -0.39 0.00 25 26 27 A A A Frequencies -- 959.1977 977.6197 985.8102 Red. masses -- 1.6138 4.1353 1.6943 Frc consts -- 0.8748 2.3286 0.9701 IR Inten -- 9.2712 195.5773 0.0375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.03 0.02 -0.04 -0.01 0.00 0.02 2 6 -0.01 0.01 0.02 0.03 -0.02 -0.04 0.01 0.00 -0.02 3 6 0.06 -0.03 -0.09 -0.03 0.00 0.06 -0.05 0.01 0.08 4 6 -0.02 -0.01 0.07 0.01 0.01 -0.04 0.06 0.00 -0.13 5 6 -0.02 0.01 0.07 0.01 -0.01 -0.04 -0.06 0.00 0.13 6 6 0.06 0.03 -0.09 -0.03 0.00 0.06 0.05 0.01 -0.08 7 1 -0.20 -0.02 0.45 0.17 0.00 -0.26 0.15 0.01 -0.33 8 1 0.20 0.02 -0.33 -0.08 0.01 0.14 -0.27 -0.02 0.51 9 1 0.20 -0.02 -0.33 -0.08 -0.01 0.14 0.27 -0.02 -0.51 10 1 -0.20 0.02 0.45 0.17 0.00 -0.26 -0.15 0.01 0.33 11 16 0.01 0.00 -0.01 0.07 0.00 -0.06 0.00 0.00 0.00 12 8 0.03 0.00 0.07 0.10 0.00 0.28 0.00 0.00 0.00 13 8 -0.06 0.00 -0.03 -0.26 0.00 -0.13 0.00 0.00 0.00 14 6 -0.03 -0.01 -0.02 -0.02 0.05 0.06 -0.01 -0.01 -0.01 15 1 0.00 0.20 -0.13 0.24 -0.05 -0.19 -0.02 0.07 -0.03 16 1 0.15 0.01 0.00 0.04 0.14 -0.39 0.05 0.00 0.02 17 6 -0.03 0.01 -0.02 -0.02 -0.05 0.06 0.01 -0.01 0.01 18 1 0.15 -0.01 0.00 0.04 -0.14 -0.40 -0.05 0.00 -0.02 19 1 0.00 -0.20 -0.13 0.24 0.05 -0.19 0.02 0.07 0.03 28 29 30 A A A Frequencies -- 1035.8601 1052.7534 1101.3233 Red. masses -- 1.4749 1.2081 1.8221 Frc consts -- 0.9324 0.7889 1.3021 IR Inten -- 34.8516 1.5652 2.8730 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.00 -0.03 0.01 0.04 0.01 2 6 0.01 0.00 -0.03 0.00 0.00 0.03 0.01 -0.04 0.01 3 6 0.01 -0.03 0.02 0.00 0.01 -0.01 0.02 0.06 0.01 4 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.08 0.15 -0.04 5 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.15 -0.04 6 6 0.01 0.03 0.02 0.00 0.01 0.01 0.02 -0.06 0.01 7 1 0.07 -0.03 -0.04 -0.03 0.01 0.01 0.53 0.06 0.28 8 1 0.02 0.04 0.03 -0.01 -0.03 -0.02 0.02 0.31 0.01 9 1 0.02 -0.04 0.03 0.01 -0.03 0.02 0.02 -0.31 0.01 10 1 0.07 0.03 -0.04 0.03 0.01 -0.01 0.53 -0.06 0.28 11 16 -0.04 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 -0.02 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.08 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.01 0.05 -0.06 -0.02 0.06 -0.01 -0.01 -0.01 15 1 0.30 0.18 -0.38 0.31 0.20 -0.40 -0.04 0.03 0.01 16 1 0.26 0.13 -0.35 0.29 0.10 -0.32 0.05 -0.01 0.03 17 6 -0.07 -0.01 0.05 0.06 -0.02 -0.06 -0.01 0.01 -0.01 18 1 0.26 -0.13 -0.35 -0.29 0.10 0.31 0.05 0.01 0.03 19 1 0.30 -0.18 -0.38 -0.31 0.20 0.40 -0.04 -0.03 0.01 31 32 33 A A A Frequencies -- 1164.3312 1193.4453 1226.7312 Red. masses -- 1.3649 1.0581 17.4799 Frc consts -- 1.0902 0.8879 15.4984 IR Inten -- 11.7001 2.0903 219.0721 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.03 -0.02 -0.04 -0.01 0.00 0.00 0.00 2 6 -0.04 0.07 -0.03 -0.02 0.04 -0.01 0.00 0.00 0.00 3 6 0.00 -0.07 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.07 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 7 1 -0.29 -0.06 -0.15 -0.26 0.02 -0.13 0.01 -0.01 0.02 8 1 0.24 0.51 0.12 0.26 0.57 0.13 -0.01 -0.02 0.00 9 1 -0.24 0.51 -0.12 0.26 -0.57 0.13 -0.01 0.02 0.00 10 1 0.29 -0.06 0.15 -0.26 -0.02 -0.13 0.01 0.01 0.02 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 -0.53 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.21 14 6 0.01 -0.05 -0.01 0.01 0.01 0.00 -0.02 0.00 0.00 15 1 -0.03 0.06 0.00 0.01 -0.04 0.01 0.14 0.10 -0.21 16 1 0.18 -0.03 0.07 -0.03 0.00 0.00 0.08 0.02 -0.02 17 6 -0.01 -0.05 0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 18 1 -0.18 -0.03 -0.07 -0.03 0.00 0.00 0.08 -0.02 -0.02 19 1 0.03 0.06 0.00 0.01 0.04 0.01 0.14 -0.10 -0.21 34 35 36 A A A Frequencies -- 1267.9388 1306.3088 1316.9276 Red. masses -- 1.3318 1.1551 1.1647 Frc consts -- 1.2615 1.1613 1.1901 IR Inten -- 0.0329 12.9630 47.0196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.03 -0.01 0.05 0.00 0.05 0.02 0.02 2 6 0.05 -0.09 0.03 0.01 0.05 0.00 0.05 -0.02 0.02 3 6 0.01 0.03 0.00 0.04 -0.03 0.02 0.01 0.02 0.00 4 6 0.00 0.03 0.00 0.01 0.03 0.00 -0.01 0.04 -0.01 5 6 0.00 0.03 0.00 -0.01 0.03 0.00 -0.01 -0.04 -0.01 6 6 -0.01 0.03 0.00 -0.04 -0.03 -0.02 0.01 -0.02 0.00 7 1 -0.61 0.04 -0.30 -0.02 -0.02 -0.01 -0.17 0.02 -0.09 8 1 -0.04 -0.05 -0.02 -0.11 -0.22 -0.05 -0.05 -0.03 -0.02 9 1 0.04 -0.05 0.02 0.11 -0.22 0.05 -0.05 0.03 -0.02 10 1 0.61 0.04 0.30 0.02 -0.02 0.01 -0.17 -0.02 -0.09 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.03 0.01 -0.01 0.00 -0.01 0.02 -0.01 0.01 15 1 0.05 -0.12 0.00 0.14 -0.39 0.03 -0.17 0.46 -0.02 16 1 -0.08 0.02 -0.01 0.43 0.00 0.27 -0.38 0.00 -0.26 17 6 0.00 0.03 -0.01 0.01 0.00 0.01 0.02 0.01 0.01 18 1 0.08 0.02 0.01 -0.43 0.00 -0.27 -0.38 0.00 -0.26 19 1 -0.05 -0.12 0.00 -0.14 -0.39 -0.03 -0.17 -0.46 -0.02 37 38 39 A A A Frequencies -- 1352.3750 1382.0857 1441.9872 Red. masses -- 1.9004 1.9142 6.5895 Frc consts -- 2.0478 2.1543 8.0728 IR Inten -- 0.0363 0.4392 33.1560 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 0.04 0.04 0.08 0.02 0.16 0.36 0.08 2 6 -0.06 0.07 -0.04 0.04 -0.08 0.02 0.16 -0.36 0.08 3 6 0.10 -0.08 0.05 0.07 0.00 0.03 -0.18 0.12 -0.09 4 6 0.03 0.07 0.02 -0.02 0.15 -0.01 0.02 -0.17 0.01 5 6 -0.03 0.07 -0.02 -0.02 -0.15 -0.01 0.02 0.17 0.01 6 6 -0.10 -0.08 -0.05 0.07 0.00 0.03 -0.18 -0.12 -0.09 7 1 -0.20 -0.05 -0.10 -0.48 0.02 -0.24 -0.04 0.05 -0.01 8 1 -0.19 -0.43 -0.10 -0.13 -0.15 -0.07 0.20 0.31 0.10 9 1 0.19 -0.43 0.10 -0.13 0.15 -0.07 0.20 -0.31 0.10 10 1 0.20 -0.05 0.10 -0.48 -0.02 -0.24 -0.04 -0.05 -0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 -0.05 0.01 -0.06 0.03 -0.03 -0.04 -0.03 -0.02 15 1 -0.10 0.32 0.01 0.02 -0.19 0.00 -0.02 0.08 -0.03 16 1 -0.19 -0.04 -0.15 0.26 0.03 0.15 0.27 0.03 0.11 17 6 -0.05 -0.05 -0.01 -0.06 -0.03 -0.03 -0.04 0.03 -0.02 18 1 0.19 -0.04 0.15 0.26 -0.03 0.15 0.27 -0.03 0.11 19 1 0.10 0.32 -0.01 0.02 0.19 0.00 -0.02 -0.08 -0.03 40 41 42 A A A Frequencies -- 1572.2791 1664.5293 1669.9265 Red. masses -- 8.1590 9.6113 9.8250 Frc consts -- 11.8836 15.6897 16.1427 IR Inten -- 48.2977 3.4150 1.3799 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.25 0.11 0.42 -0.18 0.16 0.14 -0.09 0.05 2 6 0.31 0.25 0.11 -0.42 -0.18 -0.16 0.14 0.09 0.05 3 6 -0.18 -0.05 -0.08 -0.01 -0.05 -0.01 0.30 0.20 0.15 4 6 0.09 0.05 0.04 0.09 0.05 0.04 -0.28 -0.31 -0.14 5 6 0.09 -0.05 0.04 -0.09 0.05 -0.04 -0.28 0.31 -0.14 6 6 -0.18 0.05 -0.08 0.01 -0.05 0.01 0.30 -0.20 0.15 7 1 0.18 -0.04 0.07 -0.09 -0.03 -0.03 0.04 0.18 0.01 8 1 0.09 0.07 0.04 0.01 -0.11 0.01 -0.19 -0.04 -0.10 9 1 0.09 -0.07 0.04 -0.01 -0.11 -0.01 -0.19 0.04 -0.10 10 1 0.18 0.04 0.07 0.09 -0.03 0.03 0.04 -0.18 0.01 11 16 -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.20 0.20 -0.12 -0.31 0.19 -0.12 -0.13 0.08 -0.05 15 1 -0.22 -0.18 0.10 -0.18 -0.11 -0.08 -0.08 -0.05 -0.04 16 1 -0.06 0.15 0.05 0.05 0.18 0.05 0.00 0.07 0.03 17 6 -0.20 -0.20 -0.12 0.31 0.19 0.12 -0.13 -0.08 -0.05 18 1 -0.06 -0.15 0.05 -0.05 0.18 -0.05 0.00 -0.07 0.03 19 1 -0.22 0.18 0.10 0.18 -0.11 0.08 -0.08 0.05 -0.04 43 44 45 A A A Frequencies -- 1736.2877 2698.5017 2701.7606 Red. masses -- 9.5888 1.0939 1.0951 Frc consts -- 17.0317 4.6932 4.7098 IR Inten -- 0.6233 19.1881 83.3690 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.17 -0.03 0.00 0.03 0.00 0.00 0.03 0.00 8 1 -0.04 0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 9 1 0.04 0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 10 1 0.08 0.17 0.03 0.00 0.03 0.00 0.00 -0.03 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.02 -0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 15 1 -0.01 0.00 0.01 -0.41 -0.16 -0.41 0.40 0.15 0.40 16 1 0.01 0.02 0.00 0.06 -0.37 -0.06 -0.07 0.39 0.06 17 6 0.02 0.02 0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 18 1 -0.01 0.02 0.00 -0.06 -0.37 0.06 -0.07 -0.39 0.06 19 1 0.01 0.00 -0.01 0.40 -0.16 0.40 0.40 -0.15 0.40 46 47 48 A A A Frequencies -- 2743.6760 2748.0148 2753.5198 Red. masses -- 1.0696 1.0689 1.0722 Frc consts -- 4.7438 4.7560 4.7897 IR Inten -- 46.4379 54.5959 72.9654 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 -0.04 0.00 0.00 -0.04 0.00 4 6 -0.03 0.02 -0.02 -0.03 0.01 -0.01 0.03 -0.02 0.01 5 6 0.03 0.02 0.02 -0.03 -0.01 -0.01 -0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 8 1 0.42 -0.24 0.21 0.33 -0.19 0.16 -0.36 0.21 -0.18 9 1 -0.42 -0.24 -0.21 0.33 0.19 0.16 0.36 0.21 0.18 10 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.07 0.03 0.07 16 1 0.00 0.01 0.00 0.00 0.02 0.01 0.01 -0.13 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.13 0.03 19 1 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.07 0.03 -0.07 49 50 51 A A A Frequencies -- 2761.4948 2762.0628 2771.5405 Red. masses -- 1.0768 1.0556 1.0575 Frc consts -- 4.8381 4.7449 4.7860 IR Inten -- 247.8701 397.6376 27.3655 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 0.01 0.00 0.00 0.01 0.00 4 6 -0.04 0.02 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.01 5 6 -0.04 -0.02 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.01 6 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 -0.01 -0.37 0.00 0.00 -0.13 0.00 0.00 -0.18 0.00 8 1 0.43 -0.25 0.21 0.09 -0.05 0.04 0.15 -0.08 0.07 9 1 0.43 0.25 0.22 -0.09 -0.05 -0.04 0.15 0.08 0.07 10 1 -0.01 0.37 0.00 0.00 -0.13 0.00 0.00 0.18 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.01 -0.01 -0.03 0.03 -0.01 0.02 -0.03 0.01 15 1 0.10 0.05 0.11 0.24 0.12 0.25 -0.24 -0.12 -0.25 16 1 0.02 -0.20 -0.04 0.07 -0.56 -0.11 -0.06 0.53 0.11 17 6 -0.01 -0.01 -0.01 0.03 0.03 0.01 0.02 0.03 0.01 18 1 0.02 0.20 -0.04 -0.07 -0.56 0.11 -0.06 -0.53 0.11 19 1 0.10 -0.05 0.11 -0.24 0.12 -0.25 -0.24 0.12 -0.25 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 912.977032568.985512744.08789 X 0.99976 -0.00001 0.02191 Y 0.00001 1.00000 0.00012 Z -0.02191 -0.00012 0.99976 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09487 0.03372 0.03156 Rotational constants (GHZ): 1.97677 0.70251 0.65768 1 imaginary frequencies ignored. Zero-point vibrational energy 345325.5 (Joules/Mol) 82.53478 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.95 102.33 129.44 199.47 221.87 (Kelvin) 315.97 332.59 403.99 514.05 587.08 631.40 638.43 694.28 801.37 1018.32 1035.27 1055.11 1170.58 1179.43 1229.56 1287.30 1358.94 1372.62 1380.07 1406.58 1418.36 1490.37 1514.68 1584.56 1675.21 1717.10 1764.99 1824.28 1879.48 1894.76 1945.76 1988.51 2074.70 2262.16 2394.88 2402.65 2498.13 3882.54 3887.23 3947.53 3953.78 3961.70 3973.17 3973.99 3987.62 Zero-point correction= 0.131528 (Hartree/Particle) Thermal correction to Energy= 0.142105 Thermal correction to Enthalpy= 0.143049 Thermal correction to Gibbs Free Energy= 0.094695 Sum of electronic and zero-point Energies= 0.135212 Sum of electronic and thermal Energies= 0.145790 Sum of electronic and thermal Enthalpies= 0.146734 Sum of electronic and thermal Free Energies= 0.098380 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.172 38.475 101.769 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.244 Vibrational 87.395 32.513 30.261 Vibration 1 0.598 1.968 4.129 Vibration 2 0.598 1.968 4.122 Vibration 3 0.602 1.956 3.661 Vibration 4 0.614 1.915 2.823 Vibration 5 0.620 1.898 2.620 Vibration 6 0.647 1.811 1.962 Vibration 7 0.653 1.793 1.870 Vibration 8 0.680 1.709 1.529 Vibration 9 0.732 1.560 1.134 Vibration 10 0.773 1.453 0.934 Vibration 11 0.799 1.385 0.830 Vibration 12 0.803 1.375 0.815 Vibration 13 0.839 1.289 0.703 Vibration 14 0.912 1.124 0.530 Q Log10(Q) Ln(Q) Total Bot 0.277482D-43 -43.556766 -100.293160 Total V=0 0.874128D+17 16.941575 39.009418 Vib (Bot) 0.356914D-57 -57.447436 -132.277610 Vib (Bot) 1 0.291028D+01 0.463935 1.068249 Vib (Bot) 2 0.289938D+01 0.462305 1.064497 Vib (Bot) 3 0.228540D+01 0.358962 0.826542 Vib (Bot) 4 0.146723D+01 0.166497 0.383374 Vib (Bot) 5 0.131332D+01 0.118369 0.272556 Vib (Bot) 6 0.900851D+00 -0.045347 -0.104415 Vib (Bot) 7 0.851602D+00 -0.069763 -0.160635 Vib (Bot) 8 0.684441D+00 -0.164664 -0.379153 Vib (Bot) 9 0.513935D+00 -0.289092 -0.665658 Vib (Bot) 10 0.434228D+00 -0.362283 -0.834187 Vib (Bot) 11 0.394282D+00 -0.404193 -0.930688 Vib (Bot) 12 0.388423D+00 -0.410696 -0.945661 Vib (Bot) 13 0.345828D+00 -0.461140 -1.061815 Vib (Bot) 14 0.279864D+00 -0.553052 -1.273450 Vib (V=0) 0.112436D+04 3.050905 7.024968 Vib (V=0) 1 0.345292D+01 0.538186 1.239220 Vib (V=0) 2 0.344218D+01 0.536833 1.236104 Vib (V=0) 3 0.283946D+01 0.453235 1.043613 Vib (V=0) 4 0.205008D+01 0.311771 0.717880 Vib (V=0) 5 0.190528D+01 0.279958 0.644627 Vib (V=0) 6 0.153031D+01 0.184779 0.425468 Vib (V=0) 7 0.148754D+01 0.172467 0.397121 Vib (V=0) 8 0.134762D+01 0.129567 0.298340 Vib (V=0) 9 0.121703D+01 0.085301 0.196412 Vib (V=0) 10 0.116223D+01 0.065293 0.150344 Vib (V=0) 11 0.113676D+01 0.055667 0.128179 Vib (V=0) 12 0.113314D+01 0.054285 0.124997 Vib (V=0) 13 0.110794D+01 0.044518 0.102507 Vib (V=0) 14 0.107300D+01 0.030598 0.070455 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.908147D+06 5.958156 13.719162 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040982 0.000089640 0.000044067 2 6 -0.000028960 -0.000101323 0.000041230 3 6 -0.000065373 0.000120777 -0.000014382 4 6 0.000080363 -0.000021380 -0.000034313 5 6 0.000079608 0.000020944 -0.000034766 6 6 -0.000067444 -0.000120329 -0.000013463 7 1 0.000029142 -0.000012968 0.000007995 8 1 0.000007507 0.000016726 -0.000002721 9 1 0.000007379 -0.000016684 -0.000002329 10 1 0.000028968 0.000013003 0.000008821 11 16 0.005149358 -0.000005188 0.005977752 12 8 0.000016992 0.000004476 -0.000032243 13 8 -0.000096955 -0.000001499 0.000062635 14 6 -0.002527429 0.002812524 -0.003030220 15 1 -0.000036333 -0.000012295 -0.000010925 16 1 0.000019859 0.000001652 0.000033877 17 6 -0.002536608 -0.002799989 -0.003023418 18 1 0.000018009 -0.000000418 0.000032096 19 1 -0.000037102 0.000012331 -0.000009695 ------------------------------------------------------------------- Cartesian Forces: Max 0.005977752 RMS 0.001384423 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004559854 RMS 0.000634694 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 --- 0.00452 0.00624 0.00635 0.00823 0.01064 Eigenvalues --- 0.01126 0.01486 0.01900 0.01936 0.02011 Eigenvalues --- 0.02237 0.02307 0.02868 0.02904 0.03037 Eigenvalues --- 0.03389 0.03426 0.04113 0.04194 0.04305 Eigenvalues --- 0.04345 0.05042 0.10328 0.10925 0.11028 Eigenvalues --- 0.11055 0.11683 0.12499 0.14750 0.14861 Eigenvalues --- 0.16031 0.25631 0.25676 0.26021 0.26196 Eigenvalues --- 0.27130 0.27407 0.27720 0.27976 0.31391 Eigenvalues --- 0.36207 0.38881 0.42410 0.49904 0.52515 Eigenvalues --- 0.58588 0.61578 0.64348 0.707751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 67.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00070856 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77124 0.00050 0.00000 0.00008 0.00008 2.77132 R2 2.76054 -0.00007 0.00000 -0.00027 -0.00027 2.76027 R3 2.58336 0.00022 0.00000 0.00006 0.00006 2.58341 R4 2.76054 -0.00008 0.00000 -0.00027 -0.00027 2.76027 R5 2.58339 0.00020 0.00000 0.00002 0.00002 2.58341 R6 2.55668 -0.00012 0.00000 -0.00013 -0.00013 2.55655 R7 2.05970 0.00001 0.00000 0.00008 0.00008 2.05978 R8 2.74178 -0.00006 0.00000 -0.00006 -0.00006 2.74172 R9 2.05906 -0.00001 0.00000 -0.00004 -0.00004 2.05903 R10 2.55668 -0.00011 0.00000 -0.00013 -0.00013 2.55655 R11 2.05906 -0.00001 0.00000 -0.00003 -0.00003 2.05903 R12 2.05970 0.00001 0.00000 0.00008 0.00008 2.05978 R13 2.68846 -0.00004 0.00000 -0.00002 -0.00002 2.68844 R14 2.69239 -0.00011 0.00000 -0.00024 -0.00024 2.69215 R15 4.53534 0.00456 0.00000 0.00000 0.00000 4.53534 R16 4.53535 0.00456 0.00000 0.00000 0.00000 4.53535 R17 2.05167 -0.00001 0.00000 -0.00005 -0.00005 2.05162 R18 2.04875 0.00001 0.00000 -0.00001 -0.00001 2.04874 R19 2.04875 0.00001 0.00000 -0.00001 -0.00001 2.04874 R20 2.05167 -0.00002 0.00000 -0.00005 -0.00005 2.05162 A1 2.05648 -0.00009 0.00000 0.00000 0.00000 2.05648 A2 2.09626 0.00031 0.00000 -0.00042 -0.00042 2.09584 A3 2.11740 -0.00020 0.00000 0.00044 0.00044 2.11784 A4 2.05647 -0.00009 0.00000 0.00001 0.00001 2.05648 A5 2.09626 0.00031 0.00000 -0.00042 -0.00042 2.09584 A6 2.11740 -0.00020 0.00000 0.00044 0.00044 2.11784 A7 2.12078 0.00006 0.00000 -0.00002 -0.00002 2.12076 A8 2.04199 -0.00005 0.00000 -0.00019 -0.00019 2.04180 A9 2.12032 0.00000 0.00000 0.00021 0.00021 2.12053 A10 2.10574 0.00004 0.00000 0.00001 0.00001 2.10574 A11 2.12396 -0.00001 0.00000 0.00011 0.00011 2.12407 A12 2.05347 -0.00003 0.00000 -0.00012 -0.00012 2.05336 A13 2.10574 0.00004 0.00000 0.00001 0.00001 2.10574 A14 2.05348 -0.00003 0.00000 -0.00012 -0.00012 2.05336 A15 2.12397 -0.00001 0.00000 0.00011 0.00011 2.12407 A16 2.12077 0.00006 0.00000 -0.00002 -0.00002 2.12076 A17 2.04198 -0.00005 0.00000 -0.00018 -0.00018 2.04180 A18 2.12032 0.00000 0.00000 0.00020 0.00020 2.12053 A19 2.26344 -0.00017 0.00000 -0.00033 -0.00033 2.26311 A20 1.98650 0.00010 0.00000 -0.00078 -0.00078 1.98572 A21 1.98596 0.00010 0.00000 -0.00024 -0.00024 1.98572 A22 1.85405 0.00027 0.00000 0.00106 0.00106 1.85512 A23 1.85435 0.00027 0.00000 0.00077 0.00077 1.85512 A24 1.26519 -0.00090 0.00000 -0.00048 -0.00048 1.26471 A25 1.57815 0.00008 0.00000 0.00028 0.00028 1.57843 A26 2.17617 -0.00012 0.00000 -0.00052 -0.00052 2.17565 A27 2.11987 0.00012 0.00000 0.00018 0.00018 2.12005 A28 1.41400 0.00014 0.00000 0.00073 0.00073 1.41473 A29 1.99263 -0.00024 0.00000 -0.00132 -0.00132 1.99131 A30 1.94856 -0.00001 0.00000 0.00037 0.00037 1.94893 A31 1.57812 0.00008 0.00000 0.00031 0.00031 1.57843 A32 2.11987 0.00011 0.00000 0.00018 0.00018 2.12005 A33 2.17615 -0.00011 0.00000 -0.00050 -0.00050 2.17565 A34 1.99255 -0.00024 0.00000 -0.00124 -0.00124 1.99131 A35 1.41408 0.00014 0.00000 0.00065 0.00065 1.41473 A36 1.94858 -0.00001 0.00000 0.00035 0.00035 1.94893 D1 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D2 -2.97108 -0.00010 0.00000 -0.00013 -0.00013 -2.97122 D3 2.97094 0.00010 0.00000 0.00028 0.00028 2.97122 D4 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D5 -0.02122 0.00004 0.00000 -0.00047 -0.00047 -0.02168 D6 3.13588 0.00003 0.00000 -0.00076 -0.00076 3.13513 D7 -2.99005 -0.00011 0.00000 -0.00058 -0.00058 -2.99064 D8 0.16705 -0.00012 0.00000 -0.00087 -0.00087 0.16618 D9 -0.81241 -0.00034 0.00000 -0.00035 -0.00035 -0.81276 D10 0.57250 -0.00010 0.00000 0.00081 0.00081 0.57331 D11 -2.88901 -0.00014 0.00000 0.00101 0.00101 -2.88800 D12 2.15254 -0.00023 0.00000 -0.00019 -0.00019 2.15235 D13 -2.74574 0.00002 0.00000 0.00097 0.00097 -2.74477 D14 0.07594 -0.00003 0.00000 0.00117 0.00117 0.07711 D15 0.02132 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0.00042 0.02229 D34 -3.13593 -0.00003 0.00000 0.00072 0.00072 -3.13521 D35 -3.12396 -0.00002 0.00000 0.00022 0.00022 -3.12374 D36 0.00143 -0.00001 0.00000 0.00052 0.00052 0.00195 D37 -1.00712 -0.00001 0.00000 0.00075 0.00075 -1.00638 D38 3.09268 0.00014 0.00000 0.00140 0.00140 3.09408 D39 1.17672 0.00009 0.00000 0.00068 0.00068 1.17740 D40 2.67878 -0.00022 0.00000 0.00089 0.00089 2.67967 D41 0.49540 -0.00007 0.00000 0.00154 0.00154 0.49694 D42 -1.42056 -0.00012 0.00000 0.00082 0.00082 -1.41974 D43 0.89262 -0.00024 0.00000 0.00045 0.00045 0.89307 D44 -1.29076 -0.00009 0.00000 0.00110 0.00110 -1.28966 D45 3.07646 -0.00014 0.00000 0.00038 0.00038 3.07684 D46 1.00780 0.00000 0.00000 -0.00143 -0.00143 1.00638 D47 -1.17600 -0.00009 0.00000 -0.00140 -0.00140 -1.17739 D48 -3.09202 -0.00014 0.00000 -0.00206 -0.00206 -3.09408 D49 -2.67840 0.00022 0.00000 -0.00127 -0.00127 -2.67967 D50 1.42099 0.00012 0.00000 -0.00124 -0.00124 1.41975 D51 -0.49504 0.00007 0.00000 -0.00190 -0.00190 -0.49694 D52 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 17:32:39 2018.