Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043956/Gau-19834.inp" -scrdir="/home/scan-user-1/run/10043956/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 19835. 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: ES64L-G09RevD.01 24-Apr-2013 20-Feb-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1254413.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine, ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.11229 -0.69792 0.00001 C 1.90365 -1.40896 -0.00001 C 0.69865 -0.71999 -0.00002 C 0.69863 0.72001 -0.00002 C 1.90364 1.40897 0. C 3.11228 0.69794 0.00002 H 4.05586 -1.24244 0.00003 H 1.90888 -2.49738 -0.00001 H 1.90888 2.49739 0. H 4.05585 1.24246 0.00003 C -0.48555 1.49815 -0.00005 C -0.51052 -1.50902 -0.00005 S -2.10654 0.01074 0.00003 H -0.78108 -2.01886 0.87525 H -0.78108 -2.0188 -0.87539 H -0.78123 2.01898 -0.87521 H -0.78123 2.01905 0.87506 O -2.84214 0.01075 -1.24539 O -2.84201 0.01075 1.24552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3959 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3881 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.44 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.4438 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3881 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.417 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0894 calculate D2E/DX2 analytically ! ! R13 R(11,13) 2.2 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.0605 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.0605 calculate D2E/DX2 analytically ! ! R16 R(12,13) 2.2038 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0485 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0485 calculate D2E/DX2 analytically ! ! R19 R(13,18) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.4464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4678 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.5437 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.9885 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.7727 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1927 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.0345 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.7598 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 117.1149 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 123.1253 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.7579 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.3101 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.9319 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.7733 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.034 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.1926 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4684 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.9883 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.5433 calculate D2E/DX2 analytically ! ! A19 A(4,11,13) 104.1513 calculate D2E/DX2 analytically ! ! A20 A(4,11,16) 120.1819 calculate D2E/DX2 analytically ! ! A21 A(4,11,17) 120.1819 calculate D2E/DX2 analytically ! ! A22 A(13,11,16) 97.2753 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 97.2746 calculate D2E/DX2 analytically ! ! A24 A(16,11,17) 111.2249 calculate D2E/DX2 analytically ! ! A25 A(3,12,13) 103.2761 calculate D2E/DX2 analytically ! ! A26 A(3,12,14) 118.8054 calculate D2E/DX2 analytically ! ! A27 A(3,12,15) 118.8054 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 98.5355 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 98.5365 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 113.2003 calculate D2E/DX2 analytically ! ! A31 A(11,13,12) 86.1371 calculate D2E/DX2 analytically ! ! A32 A(11,13,18) 112.0047 calculate D2E/DX2 analytically ! ! A33 A(11,13,19) 112.0045 calculate D2E/DX2 analytically ! ! A34 A(12,13,18) 111.609 calculate D2E/DX2 analytically ! ! A35 A(12,13,19) 111.6087 calculate D2E/DX2 analytically ! ! A36 A(18,13,19) 118.8698 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9999 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -180.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9999 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9999 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0001 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 179.9996 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -180.0 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) -0.0005 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.9995 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) -179.9996 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,13) 179.9974 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,14) 72.3129 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,15) -72.3169 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,13) -0.0031 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,14) -107.6876 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,15) 107.6826 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.9999 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -179.9996 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) 0.0005 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,13) 0.0031 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -107.3176 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) 107.323 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,13) -179.9973 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 72.682 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) -72.6774 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.9999 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0 calculate D2E/DX2 analytically ! ! D37 D(4,11,13,12) -0.0036 calculate D2E/DX2 analytically ! ! D38 D(4,11,13,18) -111.77 calculate D2E/DX2 analytically ! ! D39 D(4,11,13,19) 111.7625 calculate D2E/DX2 analytically ! ! D40 D(16,11,13,12) 123.6987 calculate D2E/DX2 analytically ! ! D41 D(16,11,13,18) 11.9323 calculate D2E/DX2 analytically ! ! D42 D(16,11,13,19) -124.5352 calculate D2E/DX2 analytically ! ! D43 D(17,11,13,12) -123.7056 calculate D2E/DX2 analytically ! ! D44 D(17,11,13,18) 124.528 calculate D2E/DX2 analytically ! ! D45 D(17,11,13,19) -11.9395 calculate D2E/DX2 analytically ! ! D46 D(3,12,13,11) 0.0035 calculate D2E/DX2 analytically ! ! D47 D(3,12,13,18) 112.1625 calculate D2E/DX2 analytically ! ! D48 D(3,12,13,19) -112.1552 calculate D2E/DX2 analytically ! ! D49 D(14,12,13,11) 122.4169 calculate D2E/DX2 analytically ! ! D50 D(14,12,13,18) -125.4241 calculate D2E/DX2 analytically ! ! D51 D(14,12,13,19) 10.2581 calculate D2E/DX2 analytically ! ! D52 D(15,12,13,11) -122.4103 calculate D2E/DX2 analytically ! ! D53 D(15,12,13,18) -10.2513 calculate D2E/DX2 analytically ! ! D54 D(15,12,13,19) 125.431 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.112286 -0.697920 0.000013 2 6 0 1.903647 -1.408957 -0.000006 3 6 0 0.698647 -0.719988 -0.000024 4 6 0 0.698631 0.720013 -0.000024 5 6 0 1.903642 1.408972 -0.000004 6 6 0 3.112279 0.697936 0.000015 7 1 0 4.055861 -1.242435 0.000027 8 1 0 1.908878 -2.497378 -0.000006 9 1 0 1.908875 2.497394 -0.000002 10 1 0 4.055853 1.242459 0.000032 11 6 0 -0.485545 1.498152 -0.000052 12 6 0 -0.510520 -1.509015 -0.000053 13 16 0 -2.106538 0.010744 0.000025 14 1 0 -0.781082 -2.018864 0.875249 15 1 0 -0.781081 -2.018798 -0.875386 16 1 0 -0.781231 2.018979 -0.875205 17 1 0 -0.781228 2.019048 0.875063 18 8 0 -2.842139 0.010751 -1.245394 19 8 0 -2.842012 0.010747 1.245519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402277 0.000000 3 C 2.413740 1.388058 0.000000 4 C 2.799333 2.446339 1.440000 0.000000 5 C 2.428953 2.817929 2.446320 1.388062 0.000000 6 C 1.395856 2.428948 2.799308 2.413749 1.402275 7 H 1.089417 2.158646 3.397622 3.888727 3.414968 8 H 2.164772 1.088434 2.150297 3.437485 3.906354 9 H 3.414415 3.906354 3.437469 2.150297 1.088435 10 H 2.157635 3.414967 3.888705 3.397630 2.158643 11 C 4.215106 3.762914 2.514449 1.416959 2.390851 12 C 3.712492 2.416239 1.443831 2.535864 3.787192 13 S 5.266719 4.254073 2.898799 2.893447 4.246950 14 H 4.203480 2.888915 2.154711 3.233744 4.441156 15 H 4.203492 2.888938 2.154707 3.233711 4.441130 16 H 4.827735 4.441316 3.233871 2.154819 2.889053 17 H 4.827741 4.441342 3.233902 2.154821 2.889024 18 O 6.124413 5.107744 3.823885 3.819823 5.101809 19 O 6.124309 5.107659 3.823823 3.819763 5.101725 6 7 8 9 10 6 C 0.000000 7 H 2.157634 0.000000 8 H 3.414411 2.486849 0.000000 9 H 2.164770 4.312293 4.994772 0.000000 10 H 1.089421 2.484894 4.312294 2.486841 0.000000 11 C 3.685740 5.304261 4.658060 2.594558 4.548590 12 C 4.242087 4.574155 2.613493 4.680255 5.331263 13 S 5.263866 6.288531 4.734369 4.723026 6.284281 14 H 4.827556 4.976432 2.868960 5.329026 5.898998 15 H 4.827548 4.976454 2.869008 5.328992 5.898990 16 H 4.203639 5.899179 5.329178 2.869065 4.976586 17 H 4.203623 5.899185 5.329214 2.869008 4.976557 18 O 6.121957 7.120671 5.514877 5.505137 7.116916 19 O 6.121854 7.120560 5.514797 5.505058 7.116804 11 12 13 14 15 11 C 0.000000 12 C 3.007270 0.000000 13 S 2.200000 2.203848 0.000000 14 H 3.636330 1.048477 2.577239 0.000000 15 H 3.636274 1.048471 2.577251 1.750635 0.000000 16 H 1.060464 3.644985 2.560366 4.400939 4.037777 17 H 1.060466 3.645043 2.560356 4.037912 4.400940 18 O 3.052339 3.049100 1.446436 3.586701 2.916151 19 O 3.052336 3.049096 1.446436 2.916137 3.586744 16 17 18 19 16 H 0.000000 17 H 1.750268 0.000000 18 O 2.901269 3.574486 0.000000 19 O 3.574533 2.901266 2.490913 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 -3.201891 0.695331 0.000009 2 6 0 -1.994534 1.408543 -0.000010 3 6 0 -0.788296 0.721745 -0.000028 4 6 0 -0.785686 -0.718253 -0.000028 5 6 0 -1.989455 -1.409381 -0.000008 6 6 0 -3.199370 -0.700523 0.000011 7 1 0 -4.146445 1.238145 0.000023 8 1 0 -2.001725 2.496953 -0.000010 9 1 0 -1.992727 -2.497811 -0.000006 10 1 0 -4.141962 -1.246745 0.000028 11 6 0 0.399889 -1.494258 -0.000056 12 6 0 0.419448 1.512949 -0.000057 13 16 0 2.018201 -0.003934 0.000021 14 1 0 0.689092 2.023284 0.875245 15 1 0 0.689091 2.023218 -0.875390 16 1 0 0.696513 -2.014552 -0.875209 17 1 0 0.696510 -2.014621 0.875059 18 8 0 2.753801 -0.002616 -1.245398 19 8 0 2.753674 -0.002613 1.245515 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3967148 0.6092029 0.5405016 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 333.6655942619 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) = -0.275682832432E-02 A.U. after 22 cycles NFock= 21 Conv=0.25D-08 -V/T= 0.9999 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 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= 57 RMS=1.39D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.06D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.88D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.37D-05 Max=7.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.58D-06 Max=9.96D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.32D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=6.99D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.35D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 21 RMS=3.03D-08 Max=5.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=8.28D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.67D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.18141 -1.11497 -1.08039 -1.01773 -1.00778 Alpha occ. eigenvalues -- -0.90385 -0.87466 -0.78643 -0.74921 -0.74330 Alpha occ. eigenvalues -- -0.63861 -0.59424 -0.59408 -0.59079 -0.55867 Alpha occ. eigenvalues -- -0.55304 -0.55089 -0.53325 -0.53246 -0.52964 Alpha occ. eigenvalues -- -0.47396 -0.46602 -0.45697 -0.45091 -0.44385 Alpha occ. eigenvalues -- -0.41063 -0.36469 -0.35099 -0.35092 Alpha virt. eigenvalues -- -0.06219 -0.00089 0.00255 0.02034 0.07043 Alpha virt. eigenvalues -- 0.08493 0.08718 0.13238 0.14361 0.15594 Alpha virt. eigenvalues -- 0.17235 0.17391 0.17552 0.18416 0.19480 Alpha virt. eigenvalues -- 0.19778 0.20089 0.20861 0.21626 0.21728 Alpha virt. eigenvalues -- 0.21981 0.21998 0.22619 0.24905 0.25485 Alpha virt. eigenvalues -- 0.25619 0.27481 0.29998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.141697 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.164404 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.969556 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.968786 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.163064 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142376 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.852132 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844088 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844401 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852138 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.549661 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.547597 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.128168 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.825238 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.825237 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.822772 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.822773 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.767957 19 O 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 C 0.000000 12 C 0.000000 13 S 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.767956 Mulliken charges: 1 1 C -0.141697 2 C -0.164404 3 C 0.030444 4 C 0.031214 5 C -0.163064 6 C -0.142376 7 H 0.147868 8 H 0.155912 9 H 0.155599 10 H 0.147862 11 C -0.549661 12 C -0.547597 13 S 1.871832 14 H 0.174762 15 H 0.174763 16 H 0.177228 17 H 0.177227 18 O -0.767957 19 O -0.767956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006172 2 C -0.008491 3 C 0.030444 4 C 0.031214 5 C -0.007465 6 C 0.005486 11 C -0.195206 12 C -0.198072 13 S 1.871832 18 O -0.767957 19 O -0.767956 APT charges: 1 1 C -0.141697 2 C -0.164404 3 C 0.030444 4 C 0.031214 5 C -0.163064 6 C -0.142376 7 H 0.147868 8 H 0.155912 9 H 0.155599 10 H 0.147862 11 C -0.549661 12 C -0.547597 13 S 1.871832 14 H 0.174762 15 H 0.174763 16 H 0.177228 17 H 0.177227 18 O -0.767957 19 O -0.767956 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006172 2 C -0.008491 3 C 0.030444 4 C 0.031214 5 C -0.007465 6 C 0.005486 11 C -0.195206 12 C -0.198072 13 S 1.871832 18 O -0.767957 19 O -0.767956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8164 Y= -0.0853 Z= -0.0002 Tot= 3.8173 N-N= 3.336655942619D+02 E-N=-5.952445755829D+02 KE=-3.428349657106D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 114.656 0.140 105.379 0.000 0.000 39.647 Calling FoFJK, ICntrl= 100147 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 0.002765096 0.002820597 0.000000192 2 6 0.011991063 0.002153326 0.000000706 3 6 0.003605786 0.017810661 -0.000000765 4 6 0.018592144 -0.029444936 -0.000000266 5 6 0.014903739 -0.002260198 0.000000825 6 6 0.002796336 -0.002717592 0.000000110 7 1 -0.000087192 0.000200613 -0.000000045 8 1 0.000973073 -0.000483889 -0.000000059 9 1 0.001066126 0.000509101 -0.000000079 10 1 -0.000074099 -0.000212672 -0.000000096 11 6 -0.098240205 -0.045384550 0.000003492 12 6 -0.072746726 0.064804559 0.000006160 13 16 0.078309865 -0.003867744 -0.000003630 14 1 0.000458366 -0.013276420 0.017275843 15 1 0.000456674 -0.013275683 -0.017279327 16 1 0.003210324 0.010796938 -0.013622480 17 1 0.003211314 0.010798582 0.013621083 18 8 0.014404849 0.000514634 0.011322412 19 8 0.014403466 0.000514673 -0.011324076 ------------------------------------------------------------------- Cartesian Forces: Max 0.098240205 RMS 0.023526327 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065026435 RMS 0.011455972 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00154 -0.00142 0.00458 0.01134 0.01199 Eigenvalues --- 0.01216 0.01400 0.01462 0.01933 0.02350 Eigenvalues --- 0.02505 0.02733 0.02736 0.03047 0.03500 Eigenvalues --- 0.03820 0.03893 0.04289 0.05049 0.05585 Eigenvalues --- 0.06057 0.06245 0.07447 0.07674 0.08976 Eigenvalues --- 0.10947 0.11176 0.11241 0.13042 0.14435 Eigenvalues --- 0.15180 0.15562 0.16748 0.23218 0.26443 Eigenvalues --- 0.26479 0.27098 0.27716 0.27751 0.28098 Eigenvalues --- 0.29233 0.29700 0.40605 0.45076 0.45343 Eigenvalues --- 0.48088 0.50303 0.51954 0.56004 0.59483 Eigenvalues --- 0.70052 Eigenvectors required to have negative eigenvalues: R16 R13 D31 D28 D29 1 -0.56461 -0.55518 -0.16158 -0.16146 0.15922 D32 D19 D22 D21 D18 1 0.15910 0.15667 0.15657 -0.15434 -0.15423 RFO step: Lambda0=8.884000045D-02 Lambda=-3.22936452D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.379 Iteration 1 RMS(Cart)= 0.04475676 RMS(Int)= 0.00259039 Iteration 2 RMS(Cart)= 0.00214173 RMS(Int)= 0.00141571 Iteration 3 RMS(Cart)= 0.00000423 RMS(Int)= 0.00141570 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00141570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64992 0.00088 0.00000 -0.00855 -0.00851 2.64141 R2 2.63779 -0.00594 0.00000 0.00239 0.00249 2.64027 R3 2.05870 -0.00018 0.00000 -0.00054 -0.00054 2.05816 R4 2.62305 0.01425 0.00000 0.01838 0.01832 2.64137 R5 2.05684 0.00049 0.00000 0.00210 0.00210 2.05894 R6 2.72121 -0.01551 0.00000 -0.01803 -0.01837 2.70284 R7 2.72845 0.01688 0.00000 -0.00219 -0.00238 2.72607 R8 2.62306 0.01680 0.00000 0.01860 0.01855 2.64161 R9 2.67766 0.03794 0.00000 0.01468 0.01460 2.69227 R10 2.64992 0.00077 0.00000 -0.00853 -0.00847 2.64145 R11 2.05684 0.00051 0.00000 0.00212 0.00212 2.05896 R12 2.05871 -0.00017 0.00000 -0.00057 -0.00057 2.05813 R13 4.15740 -0.06500 0.00000 0.14535 0.14556 4.30296 R14 2.00399 0.01565 0.00000 0.00591 0.00591 2.00990 R15 2.00399 0.01565 0.00000 0.00585 0.00585 2.00984 R16 4.16467 -0.06503 0.00000 0.14549 0.14559 4.31026 R17 1.98133 0.02076 0.00000 0.01300 0.01300 1.99433 R18 1.98132 0.02076 0.00000 0.01295 0.01295 1.99428 R19 2.73337 -0.01707 0.00000 -0.01530 -0.01530 2.71806 R20 2.73337 -0.01707 0.00000 -0.01627 -0.01627 2.71710 A1 2.10256 -0.00162 0.00000 -0.00696 -0.00699 2.09557 A2 2.08643 0.00094 0.00000 0.00487 0.00488 2.09131 A3 2.09419 0.00068 0.00000 0.00210 0.00211 2.09630 A4 2.09043 0.00452 0.00000 0.01544 0.01526 2.10569 A5 2.09776 -0.00326 0.00000 -0.00576 -0.00567 2.09209 A6 2.09500 -0.00126 0.00000 -0.00968 -0.00959 2.08540 A7 2.09020 -0.00218 0.00000 -0.00845 -0.00824 2.08197 A8 2.04404 0.00963 0.00000 -0.01967 -0.01896 2.02508 A9 2.14894 -0.00745 0.00000 0.02812 0.02718 2.17613 A10 2.09017 -0.00339 0.00000 -0.00841 -0.00825 2.08192 A11 2.15217 -0.00910 0.00000 0.02771 0.02690 2.17906 A12 2.04085 0.01249 0.00000 -0.01930 -0.01866 2.02219 A13 2.09044 0.00440 0.00000 0.01534 0.01517 2.10561 A14 2.09499 -0.00111 0.00000 -0.00941 -0.00933 2.08566 A15 2.09776 -0.00330 0.00000 -0.00593 -0.00585 2.09191 A16 2.10257 -0.00174 0.00000 -0.00696 -0.00697 2.09560 A17 2.09419 0.00072 0.00000 0.00214 0.00215 2.09634 A18 2.08642 0.00102 0.00000 0.00481 0.00482 2.09124 A19 1.81778 -0.00519 0.00000 -0.01680 -0.01685 1.80093 A20 2.09757 -0.00252 0.00000 0.02069 0.01561 2.11318 A21 2.09757 -0.00252 0.00000 0.01652 0.01277 2.11034 A22 1.69777 0.00678 0.00000 -0.08605 -0.08506 1.61271 A23 1.69776 0.00678 0.00000 -0.07307 -0.07316 1.62460 A24 1.94124 0.00091 0.00000 0.06123 0.05418 1.99542 A25 1.80251 0.00010 0.00000 -0.01152 -0.01165 1.79086 A26 2.07355 -0.00239 0.00000 0.02175 0.01807 2.09162 A27 2.07355 -0.00239 0.00000 0.02595 0.02126 2.09480 A28 1.71977 0.00391 0.00000 -0.07765 -0.07757 1.64220 A29 1.71979 0.00391 0.00000 -0.08976 -0.08859 1.63120 A30 1.97572 0.00030 0.00000 0.05625 0.04834 2.02406 A31 1.50338 0.02164 0.00000 -0.02752 -0.02814 1.47524 A32 1.95485 -0.00747 0.00000 -0.01825 -0.01842 1.93643 A33 1.95485 -0.00746 0.00000 -0.00596 -0.00652 1.94833 A34 1.94794 -0.00707 0.00000 -0.01910 -0.01912 1.92883 A35 1.94794 -0.00707 0.00000 -0.00769 -0.00832 1.93962 A36 2.07467 0.00951 0.00000 0.05281 0.05302 2.12769 D1 0.00000 0.00000 0.00000 0.00292 0.00280 0.00280 D2 -3.14159 0.00000 0.00000 0.00076 0.00064 -3.14095 D3 -3.14159 0.00000 0.00000 0.00308 0.00304 -3.13855 D4 0.00000 0.00000 0.00000 0.00092 0.00088 0.00088 D5 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 D6 3.14159 0.00000 0.00000 0.00018 0.00026 -3.14133 D7 3.14159 0.00000 0.00000 -0.00010 -0.00019 3.14140 D8 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D9 0.00000 0.00000 0.00000 -0.00287 -0.00274 -0.00274 D10 3.14159 0.00000 0.00000 0.00183 0.00157 -3.14003 D11 -3.14159 0.00000 0.00000 -0.00070 -0.00059 3.14100 D12 -0.00001 0.00000 0.00000 0.00399 0.00372 0.00371 D13 0.00000 0.00000 0.00000 -0.00013 -0.00013 -0.00013 D14 3.14158 0.00000 0.00000 0.00550 0.00517 -3.13643 D15 -3.14159 0.00000 0.00000 -0.00512 -0.00483 3.13676 D16 0.00000 0.00000 0.00000 0.00051 0.00046 0.00046 D17 3.14155 0.00000 0.00000 -0.05276 -0.05333 3.08822 D18 1.26210 -0.00381 0.00000 0.04005 0.04109 1.30319 D19 -1.26217 0.00381 0.00000 -0.15854 -0.15992 -1.42209 D20 -0.00005 0.00000 0.00000 -0.04789 -0.04876 -0.04881 D21 -1.87950 -0.00381 0.00000 0.04492 0.04566 -1.83384 D22 1.87942 0.00381 0.00000 -0.15367 -0.15535 1.72406 D23 0.00000 0.00000 0.00000 0.00309 0.00296 0.00296 D24 -3.14159 0.00000 0.00000 0.00082 0.00069 -3.14090 D25 -3.14159 0.00000 0.00000 -0.00219 -0.00187 3.13973 D26 0.00001 0.00000 0.00000 -0.00446 -0.00415 -0.00414 D27 0.00005 0.00000 0.00000 0.04749 0.04836 0.04841 D28 -1.87305 -0.00371 0.00000 0.15650 0.15802 -1.71502 D29 1.87314 0.00371 0.00000 -0.04729 -0.04781 1.82533 D30 -3.14155 0.00000 0.00000 0.05297 0.05349 -3.08805 D31 1.26854 -0.00371 0.00000 0.16198 0.16316 1.43170 D32 -1.26846 0.00371 0.00000 -0.04181 -0.04267 -1.31113 D33 0.00000 0.00000 0.00000 -0.00307 -0.00294 -0.00294 D34 -3.14159 0.00000 0.00000 -0.00320 -0.00316 3.13844 D35 3.14159 0.00000 0.00000 -0.00080 -0.00066 3.14093 D36 0.00000 0.00000 0.00000 -0.00092 -0.00087 -0.00087 D37 -0.00006 0.00000 0.00000 -0.05485 -0.05403 -0.05409 D38 -1.95075 -0.00052 0.00000 -0.02133 -0.02132 -1.97208 D39 1.95062 0.00052 0.00000 -0.07494 -0.07464 1.87598 D40 2.15895 -0.00176 0.00000 -0.07131 -0.07127 2.08768 D41 0.20826 -0.00229 0.00000 -0.03778 -0.03857 0.16969 D42 -2.17355 -0.00124 0.00000 -0.09139 -0.09189 -2.26544 D43 -2.15907 0.00176 0.00000 -0.03893 -0.03749 -2.19656 D44 2.17342 0.00124 0.00000 -0.00541 -0.00478 2.16864 D45 -0.20838 0.00229 0.00000 -0.05901 -0.05810 -0.26648 D46 0.00006 0.00000 0.00000 0.05438 0.05378 0.05384 D47 1.95760 -0.00002 0.00000 0.02198 0.02208 1.97968 D48 -1.95748 0.00002 0.00000 0.07251 0.07229 -1.88519 D49 2.13658 -0.00108 0.00000 0.04496 0.04335 2.17993 D50 -2.18906 -0.00110 0.00000 0.01256 0.01165 -2.17741 D51 0.17904 -0.00106 0.00000 0.06309 0.06186 0.24090 D52 -2.13646 0.00108 0.00000 0.06380 0.06423 -2.07224 D53 -0.17892 0.00106 0.00000 0.03141 0.03253 -0.14639 D54 2.18918 0.00110 0.00000 0.08193 0.08274 2.27192 Item Value Threshold Converged? Maximum Force 0.065026 0.000450 NO RMS Force 0.011456 0.000300 NO Maximum Displacement 0.156016 0.001800 NO RMS Displacement 0.044785 0.001200 NO Predicted change in Energy= 2.277373D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.130978 -0.699401 0.024517 2 6 0 1.921078 -1.399034 0.003735 3 6 0 0.702595 -0.714630 -0.020851 4 6 0 0.703337 0.715651 -0.021185 5 6 0 1.922667 1.398808 0.003243 6 6 0 3.131770 0.697771 0.024241 7 1 0 4.072708 -1.246297 0.040693 8 1 0 1.924245 -2.488574 0.004623 9 1 0 1.927294 2.488354 0.003724 10 1 0 4.074086 1.243632 0.040180 11 6 0 -0.465263 1.530387 -0.038767 12 6 0 -0.483939 -1.534891 -0.038857 13 16 0 -2.159124 0.010881 0.043694 14 1 0 -0.794100 -2.029083 0.840545 15 1 0 -0.825092 -1.950105 -0.947110 16 1 0 -0.827308 1.951535 -0.945842 17 1 0 -0.795204 2.031549 0.839376 18 8 0 -2.908100 0.008516 -1.184249 19 8 0 -2.805406 0.006772 1.328079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397775 0.000000 3 C 2.428855 1.397753 0.000000 4 C 2.810321 2.440370 1.430281 0.000000 5 C 2.421352 2.797842 2.440446 1.397879 0.000000 6 C 1.397172 2.421319 2.810303 2.428924 1.397792 7 H 1.089133 2.157361 3.412348 3.899452 3.408908 8 H 2.158180 1.089546 2.154056 3.429044 3.887382 9 H 3.407502 3.887393 3.429227 2.154336 1.089556 10 H 2.159878 3.408879 3.899419 3.412401 2.157324 11 C 4.231892 3.778615 2.530674 1.424686 2.391922 12 C 3.710753 2.409228 1.442572 2.544578 3.794748 13 S 5.337607 4.317118 2.952959 2.948660 4.311496 14 H 4.223766 2.910224 2.170227 3.243218 4.453351 15 H 4.261315 2.957911 2.172137 3.209313 4.434926 16 H 4.861799 4.436399 3.210085 2.173770 2.961188 17 H 4.851493 4.454815 3.244209 2.172045 2.913126 18 O 6.199414 5.168507 3.861807 3.859435 5.165207 19 O 6.118710 5.105862 3.827023 3.825481 5.103688 6 7 8 9 10 6 C 0.000000 7 H 2.159869 0.000000 8 H 3.407535 2.482024 0.000000 9 H 2.158095 4.307178 4.976929 0.000000 10 H 1.089118 2.489929 4.307254 2.481810 0.000000 11 C 3.692678 5.320664 4.675862 2.577564 4.549083 12 C 4.249955 4.566470 2.590512 4.690667 5.338729 13 S 5.335332 6.357376 4.787767 4.778942 6.353944 14 H 4.849180 4.993830 2.880851 5.339802 5.920345 15 H 4.859170 5.045745 2.958817 5.308449 5.930990 16 H 4.264656 5.933762 5.309332 2.962715 5.049459 17 H 4.226646 5.922730 5.340761 2.884264 4.996950 18 O 6.198029 7.197688 5.567804 5.562546 7.195531 19 O 6.117805 7.108867 5.508892 5.505508 7.107455 11 12 13 14 15 11 C 0.000000 12 C 3.065335 0.000000 13 S 2.277030 2.280892 0.000000 14 H 3.681188 1.055354 2.580642 0.000000 15 H 3.615022 1.055325 2.570369 1.789666 0.000000 16 H 1.063592 3.618797 2.553244 4.363210 3.901641 17 H 1.063560 3.686146 2.564467 4.060632 4.364172 18 O 3.097688 3.093636 1.438338 3.566594 2.869033 19 O 3.109010 3.103941 1.437826 2.903058 3.595483 16 17 18 19 16 H 0.000000 17 H 1.787299 0.000000 18 O 2.856897 3.556973 0.000000 19 O 3.586878 2.894731 2.514427 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 -3.224301 0.697062 0.025855 2 6 0 -2.015690 1.398699 -0.001377 3 6 0 -0.796215 0.716315 -0.032139 4 6 0 -0.794581 -0.713965 -0.032139 5 6 0 -2.012630 -1.399141 -0.001215 6 6 0 -3.222771 -0.700109 0.025906 7 1 0 -4.166842 1.242396 0.046801 8 1 0 -2.020665 2.488233 -0.000725 9 1 0 -2.015442 -2.488693 -0.000457 10 1 0 -4.164083 -1.247531 0.046870 11 6 0 0.375266 -1.526762 -0.055607 12 6 0 0.388844 1.538542 -0.056502 13 16 0 2.067004 -0.004424 0.017697 14 1 0 0.702750 2.033460 0.821161 15 1 0 0.724580 1.954105 -0.966612 16 1 0 0.733291 -1.947526 -0.964455 17 1 0 0.710599 -2.027165 0.820925 18 8 0 2.809582 -0.001109 -1.214124 19 8 0 2.719945 0.001067 1.298704 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3744376 0.5978702 0.5318136 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 332.5306369222 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000195 0.002080 -0.000052 Ang= 0.24 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) = 0.197121500962E-01 A.U. after 19 cycles NFock= 18 Conv=0.27D-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 0.001619505 0.001741693 0.000037034 2 6 0.008202429 0.001433753 0.000483792 3 6 0.005647463 0.008258018 -0.000331643 4 6 0.015249075 -0.015837559 -0.000103462 5 6 0.010062571 -0.001565610 0.000519339 6 6 0.001626095 -0.001666273 0.000037147 7 1 -0.000051935 0.000150178 -0.000023598 8 1 0.000591076 -0.000271673 -0.000003779 9 1 0.000639557 0.000282013 -0.000002297 10 1 -0.000040575 -0.000158935 -0.000023279 11 6 -0.088975854 -0.049751937 0.003054038 12 6 -0.071699368 0.062591558 0.003373566 13 16 0.082433147 -0.003333598 -0.003739942 14 1 0.003737158 -0.013383089 0.011316507 15 1 0.002992501 -0.011831218 -0.012693275 16 1 0.005369521 0.010448069 -0.010419748 17 1 0.006068289 0.011795940 0.009081564 18 8 0.008532422 0.000542845 0.007371803 19 8 0.007996923 0.000555827 -0.007933767 ------------------------------------------------------------------- Cartesian Forces: Max 0.088975854 RMS 0.022341644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059952428 RMS 0.009785893 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00709 -0.00076 0.00457 0.01134 0.01199 Eigenvalues --- 0.01216 0.01400 0.01456 0.01932 0.02350 Eigenvalues --- 0.02504 0.02733 0.02736 0.03047 0.03497 Eigenvalues --- 0.03865 0.03898 0.04283 0.05044 0.05584 Eigenvalues --- 0.06049 0.06227 0.07405 0.07685 0.08976 Eigenvalues --- 0.10947 0.11176 0.11241 0.12987 0.14406 Eigenvalues --- 0.15178 0.15560 0.16747 0.23207 0.26442 Eigenvalues --- 0.26479 0.27097 0.27716 0.27750 0.28098 Eigenvalues --- 0.29227 0.29687 0.40600 0.45076 0.45308 Eigenvalues --- 0.48089 0.50284 0.51952 0.55994 0.59470 Eigenvalues --- 0.70032 Eigenvectors required to have negative eigenvalues: R16 R13 D31 D19 D28 1 0.55213 0.54324 0.21406 -0.20990 0.20787 D22 A22 A29 A31 A23 1 -0.20365 -0.15091 -0.14903 -0.14768 -0.13678 RFO step: Lambda0=8.056523351D-02 Lambda=-3.09044221D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.499 Iteration 1 RMS(Cart)= 0.06737045 RMS(Int)= 0.00416212 Iteration 2 RMS(Cart)= 0.00414931 RMS(Int)= 0.00154475 Iteration 3 RMS(Cart)= 0.00002327 RMS(Int)= 0.00154455 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00154455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64141 0.00057 0.00000 -0.00808 -0.00796 2.63346 R2 2.64027 -0.00352 0.00000 0.00296 0.00321 2.64349 R3 2.05816 -0.00012 0.00000 -0.00047 -0.00047 2.05770 R4 2.64137 0.00930 0.00000 0.01717 0.01705 2.65842 R5 2.05894 0.00027 0.00000 0.00188 0.00188 2.06083 R6 2.70284 -0.00977 0.00000 -0.01340 -0.01389 2.68895 R7 2.72607 0.01214 0.00000 -0.00428 -0.00445 2.72161 R8 2.64161 0.01090 0.00000 0.01727 0.01715 2.65876 R9 2.69227 0.02574 0.00000 0.01097 0.01085 2.70312 R10 2.64145 0.00049 0.00000 -0.00806 -0.00793 2.63351 R11 2.05896 0.00028 0.00000 0.00187 0.00187 2.06083 R12 2.05813 -0.00012 0.00000 -0.00049 -0.00049 2.05764 R13 4.30296 -0.05949 0.00000 0.15203 0.15223 4.45519 R14 2.00990 0.01120 0.00000 0.00609 0.00609 2.01599 R15 2.00984 0.01117 0.00000 0.00652 0.00652 2.01635 R16 4.31026 -0.05995 0.00000 0.15158 0.15171 4.46197 R17 1.99433 0.01460 0.00000 0.01294 0.01294 2.00727 R18 1.99428 0.01461 0.00000 0.01243 0.01243 2.00670 R19 2.71806 -0.01074 0.00000 -0.01265 -0.01265 2.70541 R20 2.71710 -0.01068 0.00000 -0.01458 -0.01458 2.70252 A1 2.09557 -0.00088 0.00000 -0.00598 -0.00595 2.08962 A2 2.09131 0.00055 0.00000 0.00450 0.00449 2.09579 A3 2.09630 0.00034 0.00000 0.00148 0.00147 2.09777 A4 2.10569 0.00253 0.00000 0.01384 0.01347 2.11916 A5 2.09209 -0.00187 0.00000 -0.00475 -0.00458 2.08751 A6 2.08540 -0.00066 0.00000 -0.00909 -0.00892 2.07649 A7 2.08197 -0.00118 0.00000 -0.00790 -0.00758 2.07438 A8 2.02508 0.00801 0.00000 -0.01597 -0.01455 2.01053 A9 2.17613 -0.00682 0.00000 0.02382 0.02200 2.19813 A10 2.08192 -0.00199 0.00000 -0.00769 -0.00739 2.07453 A11 2.17906 -0.00785 0.00000 0.02323 0.02147 2.20054 A12 2.02219 0.00984 0.00000 -0.01560 -0.01421 2.00798 A13 2.10561 0.00248 0.00000 0.01369 0.01334 2.11895 A14 2.08566 -0.00058 0.00000 -0.00885 -0.00868 2.07698 A15 2.09191 -0.00190 0.00000 -0.00485 -0.00468 2.08723 A16 2.09560 -0.00096 0.00000 -0.00599 -0.00596 2.08964 A17 2.09634 0.00036 0.00000 0.00151 0.00150 2.09784 A18 2.09124 0.00060 0.00000 0.00448 0.00446 2.09571 A19 1.80093 -0.00371 0.00000 -0.01294 -0.01405 1.78689 A20 2.11318 -0.00252 0.00000 0.01994 0.01443 2.12761 A21 2.11034 -0.00294 0.00000 0.00662 0.00361 2.11395 A22 1.61271 0.00761 0.00000 -0.09413 -0.09221 1.52050 A23 1.62460 0.00819 0.00000 -0.06307 -0.06304 1.56156 A24 1.99542 0.00119 0.00000 0.03775 0.03036 2.02578 A25 1.79086 -0.00029 0.00000 -0.00846 -0.00965 1.78121 A26 2.09162 -0.00270 0.00000 0.01212 0.00898 2.10060 A27 2.09480 -0.00211 0.00000 0.02557 0.02037 2.11517 A28 1.64220 0.00623 0.00000 -0.06759 -0.06736 1.57484 A29 1.63120 0.00564 0.00000 -0.09773 -0.09556 1.53564 A30 2.02406 0.00029 0.00000 0.03184 0.02365 2.04771 A31 1.47524 0.01866 0.00000 -0.03423 -0.03564 1.43960 A32 1.93643 -0.00583 0.00000 -0.02749 -0.02763 1.90880 A33 1.94833 -0.00542 0.00000 0.00320 0.00266 1.95098 A34 1.92883 -0.00539 0.00000 -0.02787 -0.02781 1.90102 A35 1.93962 -0.00515 0.00000 0.00170 0.00104 1.94066 A36 2.12769 0.00630 0.00000 0.05354 0.05373 2.18143 D1 0.00280 0.00007 0.00000 0.00759 0.00738 0.01018 D2 -3.14095 0.00005 0.00000 0.00190 0.00170 -3.13926 D3 -3.13855 0.00004 0.00000 0.00826 0.00819 -3.13036 D4 0.00088 0.00002 0.00000 0.00257 0.00251 0.00339 D5 0.00005 0.00000 0.00000 -0.00004 -0.00005 0.00000 D6 -3.14133 -0.00002 0.00000 0.00067 0.00081 -3.14052 D7 3.14140 0.00002 0.00000 -0.00072 -0.00086 3.14054 D8 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D9 -0.00274 -0.00007 0.00000 -0.00735 -0.00714 -0.00988 D10 -3.14003 0.00011 0.00000 0.00577 0.00531 -3.13473 D11 3.14100 -0.00004 0.00000 -0.00169 -0.00149 3.13952 D12 0.00371 0.00014 0.00000 0.01143 0.01095 0.01467 D13 -0.00013 0.00000 0.00000 -0.00031 -0.00031 -0.00044 D14 -3.13643 0.00011 0.00000 0.01418 0.01366 -3.12277 D15 3.13676 -0.00015 0.00000 -0.01476 -0.01433 3.12244 D16 0.00046 -0.00004 0.00000 -0.00027 -0.00035 0.00011 D17 3.08822 0.00006 0.00000 -0.09594 -0.09680 2.99142 D18 1.30319 -0.00631 0.00000 -0.01335 -0.01281 1.29038 D19 -1.42209 0.00595 0.00000 -0.21032 -0.21150 -1.63358 D20 -0.04881 0.00024 0.00000 -0.08193 -0.08325 -0.13206 D21 -1.83384 -0.00614 0.00000 0.00067 0.00074 -1.83310 D22 1.72406 0.00612 0.00000 -0.19630 -0.19794 1.52612 D23 0.00296 0.00006 0.00000 0.00780 0.00759 0.01055 D24 -3.14090 0.00004 0.00000 0.00191 0.00169 -3.13921 D25 3.13973 -0.00009 0.00000 -0.00530 -0.00477 3.13496 D26 -0.00414 -0.00012 0.00000 -0.01120 -0.01067 -0.01481 D27 0.04841 -0.00023 0.00000 0.08256 0.08387 0.13228 D28 -1.71502 -0.00617 0.00000 0.19889 0.20041 -1.51461 D29 1.82533 0.00626 0.00000 -0.00060 -0.00048 1.82486 D30 -3.08805 -0.00009 0.00000 0.09659 0.09737 -2.99068 D31 1.43170 -0.00603 0.00000 0.21292 0.21391 1.64561 D32 -1.31113 0.00639 0.00000 0.01343 0.01302 -1.29811 D33 -0.00294 -0.00007 0.00000 -0.00769 -0.00747 -0.01042 D34 3.13844 -0.00004 0.00000 -0.00840 -0.00833 3.13011 D35 3.14093 -0.00004 0.00000 -0.00176 -0.00153 3.13939 D36 -0.00087 -0.00002 0.00000 -0.00247 -0.00239 -0.00327 D37 -0.05409 -0.00040 0.00000 -0.08990 -0.08844 -0.14253 D38 -1.97208 -0.00136 0.00000 -0.04629 -0.04625 -2.01832 D39 1.87598 0.00103 0.00000 -0.10119 -0.10087 1.77511 D40 2.08768 -0.00145 0.00000 -0.10038 -0.09998 1.98770 D41 0.16969 -0.00242 0.00000 -0.05677 -0.05779 0.11190 D42 -2.26544 -0.00003 0.00000 -0.11167 -0.11241 -2.37785 D43 -2.19656 0.00092 0.00000 -0.07431 -0.07199 -2.26855 D44 2.16864 -0.00005 0.00000 -0.03070 -0.02980 2.13884 D45 -0.26648 0.00234 0.00000 -0.08560 -0.08443 -0.35092 D46 0.05384 0.00055 0.00000 0.08928 0.08814 0.14198 D47 1.97968 0.00091 0.00000 0.04644 0.04654 2.02623 D48 -1.88519 -0.00043 0.00000 0.09868 0.09848 -1.78671 D49 2.17993 -0.00042 0.00000 0.07931 0.07692 2.25685 D50 -2.17741 -0.00006 0.00000 0.03647 0.03533 -2.14208 D51 0.24090 -0.00140 0.00000 0.08871 0.08727 0.32817 D52 -2.07224 0.00113 0.00000 0.09371 0.09378 -1.97846 D53 -0.14639 0.00149 0.00000 0.05087 0.05218 -0.09421 D54 2.27192 0.00014 0.00000 0.10311 0.10412 2.37604 Item Value Threshold Converged? Maximum Force 0.059952 0.000450 NO RMS Force 0.009786 0.000300 NO Maximum Displacement 0.234952 0.001800 NO RMS Displacement 0.068407 0.001200 NO Predicted change in Energy= 2.476899D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.147294 -0.700910 0.067563 2 6 0 1.937864 -1.390694 0.008398 3 6 0 0.708547 -0.710610 -0.064289 4 6 0 0.709983 0.712318 -0.064813 5 6 0 1.940698 1.390237 0.007921 6 6 0 3.148726 0.697962 0.067323 7 1 0 4.086811 -1.249487 0.112776 8 1 0 1.938937 -2.481233 0.010911 9 1 0 1.944331 2.480776 0.009945 10 1 0 4.089302 1.244681 0.112324 11 6 0 -0.444288 1.555894 -0.111349 12 6 0 -0.457358 -1.554843 -0.110735 13 16 0 -2.209446 0.010681 0.122618 14 1 0 -0.788207 -2.061704 0.762135 15 1 0 -0.889928 -1.844714 -1.036203 16 1 0 -0.893048 1.846943 -1.034385 17 1 0 -0.789353 2.066887 0.759468 18 8 0 -2.998066 0.006319 -1.072229 19 8 0 -2.735576 0.003337 1.452411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393565 0.000000 3 C 2.442328 1.406775 0.000000 4 C 2.820500 2.436331 1.422929 0.000000 5 C 2.415021 2.780932 2.436589 1.406955 0.000000 6 C 1.398872 2.414983 2.820615 2.442363 1.393595 7 H 1.088886 2.156109 3.425552 3.909371 3.403665 8 H 2.152414 1.090543 2.157456 3.422693 3.871471 9 H 3.401994 3.871475 3.423100 2.157927 1.090547 10 H 2.162107 3.403628 3.909457 3.425578 2.156058 11 C 4.245543 3.790958 2.543282 1.430429 2.393705 12 C 3.708707 2.403794 1.440216 2.550454 3.799769 13 S 5.404078 4.379164 3.011624 3.008403 4.374931 14 H 4.221654 2.906861 2.179153 3.259389 4.464488 15 H 4.338865 3.048562 2.187677 3.168868 4.423521 16 H 4.902062 4.425353 3.169743 2.190240 3.053703 17 H 4.861751 4.467290 3.261406 2.182271 2.911332 18 O 6.290051 5.242404 3.907545 3.906782 5.241501 19 O 6.084565 5.086211 3.830416 3.830992 5.087001 6 7 8 9 10 6 C 0.000000 7 H 2.162088 0.000000 8 H 3.402066 2.478092 0.000000 9 H 2.152274 4.302982 4.962011 0.000000 10 H 1.088857 2.494169 4.303114 2.477763 0.000000 11 C 3.698340 5.333971 4.689680 2.564297 4.549760 12 C 4.255665 4.559898 2.572008 4.697755 5.344082 13 S 5.402354 6.421135 4.840578 4.834039 6.418496 14 H 4.857774 4.984693 2.859660 5.354128 5.928282 15 H 4.898336 5.142215 3.082868 5.276107 5.971281 16 H 4.343945 5.975187 5.276920 3.089190 5.147959 17 H 4.226286 5.932413 5.356239 2.864632 4.989599 18 O 6.289674 7.292240 5.633391 5.632169 7.291604 19 O 6.084899 7.064641 5.486536 5.488164 7.065107 11 12 13 14 15 11 C 0.000000 12 C 3.110765 0.000000 13 S 2.357585 2.361172 0.000000 14 H 3.737415 1.062201 2.593007 0.000000 15 H 3.552194 1.061901 2.554699 1.814236 0.000000 16 H 1.066813 3.551775 2.538389 4.303022 3.691658 17 H 1.067009 3.739573 2.578803 4.128593 4.305249 18 O 3.137874 3.133192 1.431643 3.539080 2.805684 19 O 3.178960 3.172007 1.430110 2.921151 3.607618 16 17 18 19 16 H 0.000000 17 H 1.810259 0.000000 18 O 2.796502 3.532629 0.000000 19 O 3.602492 2.919965 2.538251 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 -3.242757 0.698886 0.073943 2 6 0 -2.035335 1.390444 -0.002885 3 6 0 -0.806169 0.712159 -0.092870 4 6 0 -0.805479 -0.710770 -0.092699 5 6 0 -2.034007 -1.390488 -0.002003 6 6 0 -3.242096 -0.699986 0.074387 7 1 0 -4.182350 1.246083 0.132364 8 1 0 -2.038006 2.480981 -0.000874 9 1 0 -2.035977 -2.481030 0.000590 10 1 0 -4.181109 -1.248085 0.133129 11 6 0 0.349268 -1.552646 -0.155382 12 6 0 0.357684 1.558107 -0.156429 13 16 0 2.115283 -0.004686 0.052518 14 1 0 0.700255 2.065894 0.711366 15 1 0 0.776505 1.848164 -1.088142 16 1 0 0.785184 -1.843482 -1.084619 17 1 0 0.707550 -2.062692 0.710641 18 8 0 2.886681 0.000261 -1.153517 19 8 0 2.660414 0.004102 1.374626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3473634 0.5869109 0.5239861 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 331.4380372978 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000197 0.003150 -0.000040 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) = 0.433284531724E-01 A.U. after 20 cycles NFock= 19 Conv=0.21D-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 0.000131101 0.000093420 0.000045172 2 6 0.006113097 0.000622544 0.001839103 3 6 0.005698600 -0.000906649 -0.001434102 4 6 0.010790536 -0.002984317 -0.001085007 5 6 0.007110425 -0.000761767 0.001890546 6 6 0.000121291 -0.000034238 0.000041018 7 1 -0.000012479 0.000101235 -0.000109302 8 1 0.000299894 -0.000080953 -0.000049998 9 1 0.000310193 0.000080140 -0.000045795 10 1 -0.000002675 -0.000107795 -0.000106893 11 6 -0.075654389 -0.051482522 0.008103407 12 6 -0.065633773 0.058551996 0.008470749 13 16 0.077880235 -0.002666298 -0.009343184 14 1 0.006839409 -0.013939655 0.005732587 15 1 0.004467169 -0.009713866 -0.009689592 16 1 0.006295502 0.009129192 -0.008678501 17 1 0.008613673 0.013081139 0.004650801 18 8 0.003594988 0.000503435 0.004408777 19 8 0.003037202 0.000514959 -0.004639785 ------------------------------------------------------------------- Cartesian Forces: Max 0.077880235 RMS 0.020380744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051342996 RMS 0.008039783 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01821 0.00063 0.00457 0.01132 0.01188 Eigenvalues --- 0.01216 0.01399 0.01438 0.01929 0.02350 Eigenvalues --- 0.02496 0.02732 0.02736 0.03046 0.03488 Eigenvalues --- 0.03876 0.03917 0.04262 0.05028 0.05578 Eigenvalues --- 0.06017 0.06157 0.07276 0.07673 0.08969 Eigenvalues --- 0.10947 0.11173 0.11240 0.12795 0.14279 Eigenvalues --- 0.15174 0.15554 0.16740 0.23155 0.26441 Eigenvalues --- 0.26478 0.27096 0.27715 0.27744 0.28098 Eigenvalues --- 0.29213 0.29660 0.40535 0.45076 0.45172 Eigenvalues --- 0.48088 0.50240 0.51943 0.55988 0.59429 Eigenvalues --- 0.69994 Eigenvectors required to have negative eigenvalues: R16 R13 D31 D19 D28 1 0.53908 0.53046 0.24328 -0.24136 0.23099 D22 A22 A29 A31 A23 1 -0.22838 -0.15335 -0.15287 -0.15011 -0.11908 RFO step: Lambda0=6.327163294D-02 Lambda=-3.24217932D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.09228787 RMS(Int)= 0.01176079 Iteration 2 RMS(Cart)= 0.01310815 RMS(Int)= 0.00142615 Iteration 3 RMS(Cart)= 0.00022594 RMS(Int)= 0.00140416 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00140416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63346 -0.00025 0.00000 -0.01161 -0.01135 2.62211 R2 2.64349 -0.00093 0.00000 0.00839 0.00890 2.65239 R3 2.05770 -0.00007 0.00000 -0.00017 -0.00017 2.05752 R4 2.65842 0.00590 0.00000 0.01873 0.01849 2.67691 R5 2.06083 0.00008 0.00000 0.00119 0.00119 2.06201 R6 2.68895 -0.00415 0.00000 -0.00480 -0.00569 2.68325 R7 2.72161 0.00688 0.00000 -0.01225 -0.01246 2.70916 R8 2.65876 0.00672 0.00000 0.01857 0.01832 2.67708 R9 2.70312 0.01402 0.00000 -0.00032 -0.00056 2.70256 R10 2.63351 -0.00031 0.00000 -0.01165 -0.01140 2.62212 R11 2.06083 0.00008 0.00000 0.00112 0.00112 2.06196 R12 2.05764 -0.00006 0.00000 -0.00019 -0.00019 2.05745 R13 4.45519 -0.05062 0.00000 0.15002 0.15027 4.60546 R14 2.01599 0.00735 0.00000 0.00784 0.00784 2.02382 R15 2.01635 0.00727 0.00000 0.00915 0.00915 2.02550 R16 4.46197 -0.05134 0.00000 0.15042 0.15066 4.61263 R17 2.00727 0.00923 0.00000 0.01400 0.01400 2.02127 R18 2.00670 0.00928 0.00000 0.01267 0.01267 2.01937 R19 2.70541 -0.00566 0.00000 -0.00902 -0.00902 2.69639 R20 2.70252 -0.00543 0.00000 -0.01242 -0.01242 2.69010 A1 2.08962 -0.00009 0.00000 -0.00306 -0.00299 2.08663 A2 2.09579 0.00012 0.00000 0.00513 0.00509 2.10088 A3 2.09777 -0.00004 0.00000 -0.00207 -0.00210 2.09567 A4 2.11916 0.00089 0.00000 0.00967 0.00893 2.12809 A5 2.08751 -0.00075 0.00000 -0.00072 -0.00040 2.08711 A6 2.07649 -0.00014 0.00000 -0.00904 -0.00871 2.06778 A7 2.07438 -0.00056 0.00000 -0.00694 -0.00641 2.06797 A8 2.01053 0.00645 0.00000 -0.00336 -0.00060 2.00993 A9 2.19813 -0.00590 0.00000 0.00979 0.00607 2.20420 A10 2.07453 -0.00100 0.00000 -0.00621 -0.00566 2.06887 A11 2.20054 -0.00646 0.00000 0.00825 0.00450 2.20503 A12 2.00798 0.00746 0.00000 -0.00254 0.00026 2.00824 A13 2.11895 0.00088 0.00000 0.00941 0.00867 2.12761 A14 2.07698 -0.00013 0.00000 -0.00892 -0.00858 2.06840 A15 2.08723 -0.00076 0.00000 -0.00060 -0.00027 2.08696 A16 2.08964 -0.00013 0.00000 -0.00318 -0.00311 2.08653 A17 2.09784 -0.00003 0.00000 -0.00203 -0.00207 2.09577 A18 2.09571 0.00015 0.00000 0.00521 0.00517 2.10088 A19 1.78689 -0.00200 0.00000 -0.00193 -0.00466 1.78223 A20 2.12761 -0.00162 0.00000 0.02874 0.02434 2.15195 A21 2.11395 -0.00287 0.00000 -0.00744 -0.00817 2.10577 A22 1.52050 0.00728 0.00000 -0.10328 -0.10034 1.42016 A23 1.56156 0.00901 0.00000 -0.02453 -0.02390 1.53766 A24 2.02578 0.00190 0.00000 0.00313 -0.00113 2.02464 A25 1.78121 -0.00016 0.00000 0.00071 -0.00204 1.77917 A26 2.10060 -0.00264 0.00000 -0.00230 -0.00330 2.09730 A27 2.11517 -0.00119 0.00000 0.03370 0.02937 2.14454 A28 1.57484 0.00783 0.00000 -0.02866 -0.02791 1.54693 A29 1.53564 0.00610 0.00000 -0.10795 -0.10482 1.43082 A30 2.04771 0.00099 0.00000 -0.00299 -0.00792 2.03979 A31 1.43960 0.01438 0.00000 -0.05091 -0.05381 1.38579 A32 1.90880 -0.00410 0.00000 -0.04551 -0.04637 1.86242 A33 1.95098 -0.00317 0.00000 0.02739 0.02733 1.97832 A34 1.90102 -0.00368 0.00000 -0.04539 -0.04610 1.85491 A35 1.94066 -0.00299 0.00000 0.02664 0.02650 1.96716 A36 2.18143 0.00323 0.00000 0.04841 0.04873 2.23016 D1 0.01018 0.00021 0.00000 0.01799 0.01782 0.02800 D2 -3.13926 0.00010 0.00000 0.00389 0.00369 -3.13557 D3 -3.13036 0.00017 0.00000 0.02017 0.02013 -3.11023 D4 0.00339 0.00006 0.00000 0.00607 0.00600 0.00938 D5 0.00000 0.00000 0.00000 -0.00014 -0.00014 -0.00014 D6 -3.14052 -0.00003 0.00000 0.00214 0.00226 -3.13827 D7 3.14054 0.00004 0.00000 -0.00232 -0.00243 3.13811 D8 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D9 -0.00988 -0.00020 0.00000 -0.01759 -0.01739 -0.02726 D10 -3.13473 0.00025 0.00000 0.01302 0.01263 -3.12210 D11 3.13952 -0.00009 0.00000 -0.00361 -0.00344 3.13607 D12 0.01467 0.00036 0.00000 0.02700 0.02658 0.04124 D13 -0.00044 0.00000 0.00000 -0.00031 -0.00032 -0.00076 D14 -3.12277 0.00030 0.00000 0.03290 0.03225 -3.09052 D15 3.12244 -0.00036 0.00000 -0.03469 -0.03412 3.08832 D16 0.00011 -0.00007 0.00000 -0.00148 -0.00156 -0.00144 D17 2.99142 -0.00017 0.00000 -0.15613 -0.15678 2.83464 D18 1.29038 -0.00867 0.00000 -0.12165 -0.12137 1.16901 D19 -1.63358 0.00672 0.00000 -0.27612 -0.27732 -1.91090 D20 -0.13206 0.00024 0.00000 -0.12281 -0.12390 -0.25596 D21 -1.83310 -0.00825 0.00000 -0.08833 -0.08849 -1.92159 D22 1.52612 0.00714 0.00000 -0.24280 -0.24444 1.28168 D23 0.01055 0.00020 0.00000 0.01800 0.01781 0.02836 D24 -3.13921 0.00008 0.00000 0.00379 0.00363 -3.13558 D25 3.13496 -0.00020 0.00000 -0.01150 -0.01109 3.12387 D26 -0.01481 -0.00033 0.00000 -0.02571 -0.02527 -0.04007 D27 0.13228 -0.00023 0.00000 0.12497 0.12609 0.25838 D28 -1.51461 -0.00730 0.00000 0.24328 0.24486 -1.26975 D29 1.82486 0.00851 0.00000 0.09200 0.09224 1.91710 D30 -2.99068 0.00013 0.00000 0.15711 0.15773 -2.83295 D31 1.64561 -0.00695 0.00000 0.27542 0.27650 1.92211 D32 -1.29811 0.00887 0.00000 0.12414 0.12388 -1.17423 D33 -0.01042 -0.00020 0.00000 -0.01794 -0.01777 -0.02818 D34 3.13011 -0.00017 0.00000 -0.02022 -0.02017 3.10993 D35 3.13939 -0.00009 0.00000 -0.00361 -0.00341 3.13599 D36 -0.00327 -0.00005 0.00000 -0.00589 -0.00581 -0.00908 D37 -0.14253 -0.00119 0.00000 -0.12970 -0.12760 -0.27012 D38 -2.01832 -0.00211 0.00000 -0.06618 -0.06658 -2.08490 D39 1.77511 0.00100 0.00000 -0.12010 -0.12005 1.65506 D40 1.98770 -0.00136 0.00000 -0.12383 -0.12211 1.86559 D41 0.11190 -0.00227 0.00000 -0.06032 -0.06110 0.05081 D42 -2.37785 0.00083 0.00000 -0.11423 -0.11457 -2.49242 D43 -2.26855 -0.00026 0.00000 -0.11559 -0.11292 -2.38147 D44 2.13884 -0.00118 0.00000 -0.05208 -0.05190 2.08694 D45 -0.35092 0.00193 0.00000 -0.10599 -0.10537 -0.45629 D46 0.14198 0.00140 0.00000 0.12894 0.12714 0.26912 D47 2.02623 0.00174 0.00000 0.06591 0.06644 2.09267 D48 -1.78671 -0.00043 0.00000 0.11801 0.11807 -1.66864 D49 2.25685 0.00062 0.00000 0.11945 0.11677 2.37362 D50 -2.14208 0.00096 0.00000 0.05641 0.05607 -2.08602 D51 0.32817 -0.00121 0.00000 0.10852 0.10770 0.43586 D52 -1.97846 0.00123 0.00000 0.11900 0.11763 -1.86083 D53 -0.09421 0.00157 0.00000 0.05596 0.05693 -0.03728 D54 2.37604 -0.00060 0.00000 0.10807 0.10856 2.48460 Item Value Threshold Converged? Maximum Force 0.051343 0.000450 NO RMS Force 0.008040 0.000300 NO Maximum Displacement 0.322374 0.001800 NO RMS Displacement 0.098928 0.001200 NO Predicted change in Energy= 1.810508D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.154858 -0.703625 0.133573 2 6 0 1.952806 -1.386455 0.014683 3 6 0 0.718557 -0.708984 -0.141196 4 6 0 0.720722 0.710931 -0.141523 5 6 0 1.956398 1.385864 0.014919 6 6 0 3.156705 0.699957 0.133778 7 1 0 4.092100 -1.250467 0.223085 8 1 0 1.950275 -2.477608 0.020161 9 1 0 1.956834 2.476991 0.020324 10 1 0 4.095292 1.244387 0.223460 11 6 0 -0.426810 1.560103 -0.227267 12 6 0 -0.435190 -1.555798 -0.225148 13 16 0 -2.246571 0.010327 0.248280 14 1 0 -0.743792 -2.129410 0.623261 15 1 0 -0.990067 -1.692228 -1.128149 16 1 0 -0.992261 1.695345 -1.126674 17 1 0 -0.744363 2.136699 0.618640 18 8 0 -3.091322 0.004269 -0.901636 19 8 0 -2.636950 0.001543 1.617217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387559 0.000000 3 C 2.451752 1.416558 0.000000 4 C 2.828721 2.437510 1.419916 0.000000 5 C 2.411712 2.772321 2.438239 1.416652 0.000000 6 C 1.403583 2.411777 2.829362 2.451514 1.387564 7 H 1.088794 2.153718 3.436088 3.917424 3.399236 8 H 2.147300 1.091170 2.161295 3.421216 3.863481 9 H 3.400648 3.863452 3.421966 2.161744 1.091140 10 H 2.165005 3.399288 3.918032 3.435915 2.153689 11 C 4.252413 3.795170 2.543231 1.430132 2.401810 12 C 3.707199 2.405977 1.433623 2.545817 3.798777 13 S 5.449616 4.431742 3.075887 3.073698 4.428488 14 H 4.179968 2.862515 2.177262 3.285914 4.474177 15 H 4.444062 3.171761 2.204596 3.110531 4.411679 16 H 4.953975 4.412890 3.111086 2.207692 3.177042 17 H 4.848366 4.477957 3.288676 2.181086 2.867462 18 O 6.370835 5.311966 3.949959 3.950801 5.313036 19 O 6.020258 5.055741 3.854387 3.856211 5.057920 6 7 8 9 10 6 C 0.000000 7 H 2.164970 0.000000 8 H 3.400779 2.476786 0.000000 9 H 2.147187 4.300513 4.954603 0.000000 10 H 1.088758 2.494856 4.300660 2.476607 0.000000 11 C 3.702942 5.340662 4.692000 2.565881 4.555463 12 C 4.256638 4.559660 2.569116 4.695255 5.344863 13 S 5.448310 6.462893 4.884197 4.879037 6.460863 14 H 4.843427 4.931383 2.782619 5.373625 5.912621 15 H 4.950831 5.277254 3.252853 5.233126 6.025897 16 H 4.448983 6.029128 5.233286 3.259407 5.282937 17 H 4.185409 5.917832 5.376902 2.787516 4.937069 18 O 6.371335 7.378409 5.694482 5.696336 7.379103 19 O 6.021197 6.985074 5.453386 5.457175 6.986438 11 12 13 14 15 11 C 0.000000 12 C 3.115913 0.000000 13 S 2.437104 2.440898 0.000000 14 H 3.799524 1.069609 2.641483 0.000000 15 H 3.421477 1.068603 2.524293 1.821872 0.000000 16 H 1.070961 3.419504 2.510592 4.213402 3.387574 17 H 1.071850 3.800276 2.629686 4.266111 4.215724 18 O 3.158325 3.153804 1.426867 3.519772 2.710108 19 O 3.273523 3.266094 1.423539 3.018768 3.621895 16 17 18 19 16 H 0.000000 17 H 1.817241 0.000000 18 O 2.704892 3.516634 0.000000 19 O 3.619794 3.022901 2.559509 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 -3.247727 0.701851 0.153035 2 6 0 -2.050564 1.386232 -0.001053 3 6 0 -0.820427 0.710335 -0.192266 4 6 0 -0.820657 -0.709581 -0.191715 5 6 0 -2.050351 -1.386089 0.000879 6 6 0 -3.247645 -0.701732 0.154100 7 1 0 -4.182728 1.247480 0.269373 8 1 0 -2.049369 2.477391 0.003723 9 1 0 -2.049136 -2.477211 0.006921 10 1 0 -4.182491 -1.247375 0.271273 11 6 0 0.325069 -1.557253 -0.310210 12 6 0 0.329240 1.558657 -0.310124 13 16 0 2.155729 -0.004728 0.111480 14 1 0 0.661527 2.133206 0.528650 15 1 0 0.857513 1.695283 -1.228914 16 1 0 0.864387 -1.692283 -1.225557 17 1 0 0.667805 -2.132900 0.526464 18 8 0 2.966773 0.001768 -1.062452 19 8 0 2.585626 0.005424 1.468516 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3058227 0.5774995 0.5191712 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 330.4639210195 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000079 0.003600 -0.000036 Ang= 0.41 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) = 0.588607983475E-01 A.U. after 20 cycles NFock= 19 Conv=0.74D-08 -V/T= 1.0017 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 -0.003538481 -0.005842487 -0.000210201 2 6 0.010036277 -0.000250494 0.005736895 3 6 -0.003732308 -0.011094865 -0.005134820 4 6 -0.002179365 0.010049832 -0.004966287 5 6 0.010418545 0.000106031 0.005750835 6 6 -0.003524169 0.005885653 -0.000214192 7 1 0.000073102 0.000054107 -0.000298244 8 1 0.000097234 0.000029079 -0.000183113 9 1 0.000081155 -0.000028288 -0.000174870 10 1 0.000078925 -0.000059922 -0.000290804 11 6 -0.050335513 -0.047010918 0.013769307 12 6 -0.045952967 0.049821951 0.013854111 13 16 0.058495550 -0.001843775 -0.012992912 14 1 0.009406921 -0.014475408 -0.000494137 15 1 0.003999911 -0.004618322 -0.007206686 16 1 0.005222811 0.004411809 -0.007095060 17 1 0.010607191 0.014096088 -0.000850460 18 8 0.000234789 0.000388986 0.003021901 19 8 0.000510393 0.000380942 -0.002021263 ------------------------------------------------------------------- Cartesian Forces: Max 0.058495550 RMS 0.016106371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036236154 RMS 0.005899968 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03479 0.00428 0.00457 0.01123 0.01165 Eigenvalues --- 0.01216 0.01398 0.01413 0.01926 0.02349 Eigenvalues --- 0.02481 0.02730 0.02735 0.03045 0.03476 Eigenvalues --- 0.03874 0.03945 0.04234 0.05005 0.05562 Eigenvalues --- 0.05964 0.06085 0.07109 0.07695 0.08941 Eigenvalues --- 0.10947 0.11165 0.11237 0.12517 0.13954 Eigenvalues --- 0.15166 0.15543 0.16705 0.23042 0.26435 Eigenvalues --- 0.26477 0.27095 0.27713 0.27729 0.28097 Eigenvalues --- 0.29198 0.29629 0.40239 0.44864 0.45076 Eigenvalues --- 0.48080 0.50087 0.51920 0.55954 0.59328 Eigenvalues --- 0.69947 Eigenvectors required to have negative eigenvalues: R16 R13 D31 D19 D28 1 0.51563 0.50763 0.26929 -0.26916 0.25100 D22 A29 A31 A22 D30 1 -0.24999 -0.15081 -0.15041 -0.14990 0.10393 RFO step: Lambda0=3.039701059D-02 Lambda=-3.60219365D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.891 Iteration 1 RMS(Cart)= 0.10965660 RMS(Int)= 0.01940220 Iteration 2 RMS(Cart)= 0.02223648 RMS(Int)= 0.00159829 Iteration 3 RMS(Cart)= 0.00048608 RMS(Int)= 0.00152374 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00152374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62211 -0.00372 0.00000 -0.04253 -0.04222 2.57989 R2 2.65239 0.00440 0.00000 0.04171 0.04235 2.69474 R3 2.05752 0.00001 0.00000 0.00063 0.00063 2.05815 R4 2.67691 0.00714 0.00000 0.04631 0.04601 2.72292 R5 2.06201 -0.00003 0.00000 0.00034 0.00034 2.06235 R6 2.68325 0.00231 0.00000 0.00142 0.00013 2.68338 R7 2.70916 -0.00381 0.00000 -0.04597 -0.04631 2.66284 R8 2.67708 0.00742 0.00000 0.04582 0.04551 2.72260 R9 2.70256 -0.00154 0.00000 -0.03665 -0.03707 2.66549 R10 2.62212 -0.00373 0.00000 -0.04259 -0.04228 2.57984 R11 2.06196 -0.00003 0.00000 0.00030 0.00030 2.06225 R12 2.05745 0.00001 0.00000 0.00061 0.00061 2.05807 R13 4.60546 -0.03549 0.00000 0.08229 0.08267 4.68813 R14 2.02382 0.00376 0.00000 0.01229 0.01229 2.03611 R15 2.02550 0.00377 0.00000 0.01293 0.01293 2.03843 R16 4.61263 -0.03624 0.00000 0.08297 0.08339 4.69602 R17 2.02127 0.00466 0.00000 0.01632 0.01632 2.03759 R18 2.01937 0.00460 0.00000 0.01552 0.01552 2.03489 R19 2.69639 -0.00258 0.00000 -0.00608 -0.00608 2.69031 R20 2.69010 -0.00209 0.00000 -0.01037 -0.01037 2.67973 A1 2.08663 0.00094 0.00000 0.00246 0.00248 2.08911 A2 2.10088 -0.00040 0.00000 0.01396 0.01395 2.11483 A3 2.09567 -0.00054 0.00000 -0.01644 -0.01645 2.07922 A4 2.12809 -0.00006 0.00000 0.00448 0.00349 2.13158 A5 2.08711 -0.00005 0.00000 0.01314 0.01353 2.10064 A6 2.06778 0.00010 0.00000 -0.01805 -0.01767 2.05011 A7 2.06797 -0.00078 0.00000 -0.00786 -0.00724 2.06073 A8 2.00993 0.00442 0.00000 0.01738 0.02086 2.03079 A9 2.20420 -0.00367 0.00000 -0.01172 -0.01697 2.18724 A10 2.06887 -0.00103 0.00000 -0.00696 -0.00629 2.06257 A11 2.20503 -0.00381 0.00000 -0.01333 -0.01863 2.18640 A12 2.00824 0.00481 0.00000 0.01817 0.02172 2.02996 A13 2.12761 -0.00002 0.00000 0.00429 0.00329 2.13090 A14 2.06840 0.00006 0.00000 -0.01814 -0.01775 2.05065 A15 2.08696 -0.00005 0.00000 0.01341 0.01380 2.10076 A16 2.08653 0.00093 0.00000 0.00227 0.00229 2.08882 A17 2.09577 -0.00054 0.00000 -0.01640 -0.01641 2.07937 A18 2.10088 -0.00039 0.00000 0.01411 0.01410 2.11498 A19 1.78223 -0.00102 0.00000 0.00089 -0.00313 1.77909 A20 2.15195 -0.00069 0.00000 0.02892 0.02676 2.17871 A21 2.10577 -0.00253 0.00000 -0.02109 -0.02124 2.08453 A22 1.42016 0.00549 0.00000 -0.08755 -0.08517 1.33499 A23 1.53766 0.00939 0.00000 0.07388 0.07593 1.61359 A24 2.02464 0.00265 0.00000 -0.00721 -0.00497 2.01968 A25 1.77917 -0.00030 0.00000 0.00270 -0.00129 1.77788 A26 2.09730 -0.00235 0.00000 -0.01674 -0.01700 2.08030 A27 2.14454 -0.00035 0.00000 0.03385 0.03169 2.17624 A28 1.54693 0.00878 0.00000 0.06992 0.07184 1.61877 A29 1.43082 0.00488 0.00000 -0.09379 -0.09123 1.33959 A30 2.03979 0.00193 0.00000 -0.01584 -0.01363 2.02617 A31 1.38579 0.00808 0.00000 -0.05857 -0.06351 1.32228 A32 1.86242 -0.00236 0.00000 -0.06577 -0.06784 1.79458 A33 1.97832 -0.00078 0.00000 0.05909 0.06029 2.03861 A34 1.85491 -0.00206 0.00000 -0.06475 -0.06675 1.78816 A35 1.96716 -0.00063 0.00000 0.05920 0.06035 2.02751 A36 2.23016 0.00064 0.00000 0.02935 0.02998 2.26014 D1 0.02800 0.00043 0.00000 0.02815 0.02844 0.05645 D2 -3.13557 0.00013 0.00000 0.00476 0.00487 -3.13070 D3 -3.11023 0.00042 0.00000 0.03205 0.03223 -3.07800 D4 0.00938 0.00012 0.00000 0.00866 0.00865 0.01804 D5 -0.00014 0.00000 0.00000 -0.00009 -0.00010 -0.00023 D6 -3.13827 -0.00001 0.00000 0.00373 0.00355 -3.13471 D7 3.13811 0.00001 0.00000 -0.00392 -0.00375 3.13436 D8 -0.00002 0.00000 0.00000 -0.00010 -0.00010 -0.00012 D9 -0.02726 -0.00040 0.00000 -0.02764 -0.02779 -0.05505 D10 -3.12210 0.00040 0.00000 0.02034 0.02102 -3.10107 D11 3.13607 -0.00010 0.00000 -0.00488 -0.00523 3.13084 D12 0.04124 0.00070 0.00000 0.04311 0.04358 0.08482 D13 -0.00076 0.00000 0.00000 -0.00004 -0.00006 -0.00082 D14 -3.09052 0.00059 0.00000 0.05168 0.05107 -3.03945 D15 3.08832 -0.00064 0.00000 -0.05306 -0.05253 3.03579 D16 -0.00144 -0.00006 0.00000 -0.00134 -0.00140 -0.00284 D17 2.83464 -0.00126 0.00000 -0.20237 -0.20195 2.63268 D18 1.16901 -0.01088 0.00000 -0.28253 -0.28153 0.88749 D19 -1.91090 0.00436 0.00000 -0.30728 -0.30861 -2.21952 D20 -0.25596 -0.00051 0.00000 -0.15025 -0.14957 -0.40554 D21 -1.92159 -0.01013 0.00000 -0.23041 -0.22915 -2.15073 D22 1.28168 0.00511 0.00000 -0.25517 -0.25623 1.02545 D23 0.02836 0.00040 0.00000 0.02766 0.02783 0.05619 D24 -3.13558 0.00009 0.00000 0.00497 0.00534 -3.13023 D25 3.12387 -0.00036 0.00000 -0.01916 -0.01983 3.10404 D26 -0.04007 -0.00066 0.00000 -0.04185 -0.04231 -0.08239 D27 0.25838 0.00051 0.00000 0.15226 0.15164 0.41001 D28 -1.26975 -0.00535 0.00000 0.25229 0.25331 -1.01645 D29 1.91710 0.01040 0.00000 0.23529 0.23400 2.15110 D30 -2.83295 0.00122 0.00000 0.20303 0.20261 -2.63034 D31 1.92211 -0.00464 0.00000 0.30306 0.30428 2.22639 D32 -1.17423 0.01111 0.00000 0.28606 0.28498 -0.88925 D33 -0.02818 -0.00043 0.00000 -0.02801 -0.02830 -0.05648 D34 3.10993 -0.00042 0.00000 -0.03190 -0.03209 3.07785 D35 3.13599 -0.00012 0.00000 -0.00470 -0.00479 3.13120 D36 -0.00908 -0.00011 0.00000 -0.00859 -0.00857 -0.01765 D37 -0.27012 -0.00216 0.00000 -0.15492 -0.15294 -0.42307 D38 -2.08490 -0.00239 0.00000 -0.07927 -0.08022 -2.16512 D39 1.65506 0.00035 0.00000 -0.11565 -0.11586 1.53920 D40 1.86559 -0.00195 0.00000 -0.13917 -0.13597 1.72962 D41 0.05081 -0.00219 0.00000 -0.06352 -0.06324 -0.01244 D42 -2.49242 0.00055 0.00000 -0.09990 -0.09888 -2.59130 D43 -2.38147 -0.00163 0.00000 -0.15037 -0.14968 -2.53114 D44 2.08694 -0.00186 0.00000 -0.07472 -0.07695 2.00999 D45 -0.45629 0.00088 0.00000 -0.11110 -0.11259 -0.56888 D46 0.26912 0.00229 0.00000 0.15461 0.15289 0.42201 D47 2.09267 0.00210 0.00000 0.07845 0.07954 2.17220 D48 -1.66864 0.00006 0.00000 0.11490 0.11523 -1.55340 D49 2.37362 0.00188 0.00000 0.15387 0.15328 2.52690 D50 -2.08602 0.00169 0.00000 0.07771 0.07992 -2.00609 D51 0.43586 -0.00034 0.00000 0.11416 0.11562 0.55148 D52 -1.86083 0.00185 0.00000 0.13521 0.13209 -1.72874 D53 -0.03728 0.00166 0.00000 0.05905 0.05873 0.02145 D54 2.48460 -0.00037 0.00000 0.09550 0.09443 2.57903 Item Value Threshold Converged? Maximum Force 0.036236 0.000450 NO RMS Force 0.005900 0.000300 NO Maximum Displacement 0.411089 0.001800 NO RMS Displacement 0.126055 0.001200 NO Predicted change in Energy=-9.259988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.130697 -0.714919 0.213898 2 6 0 1.958577 -1.389578 0.027364 3 6 0 0.716819 -0.709147 -0.239592 4 6 0 0.719511 0.710833 -0.239435 5 6 0 1.962253 1.388756 0.028397 6 6 0 3.132651 0.711073 0.214582 7 1 0 4.070557 -1.246459 0.356448 8 1 0 1.943018 -2.480789 0.034991 9 1 0 1.949310 2.479947 0.036528 10 1 0 4.073832 1.240021 0.357733 11 6 0 -0.423635 1.527517 -0.365148 12 6 0 -0.427950 -1.521623 -0.362040 13 16 0 -2.226289 0.009683 0.410252 14 1 0 -0.643286 -2.246212 0.406863 15 1 0 -1.108574 -1.499801 -1.196194 16 1 0 -1.108180 1.504179 -1.196884 17 1 0 -0.642637 2.254480 0.401101 18 8 0 -3.128989 0.002996 -0.690595 19 8 0 -2.500462 0.000883 1.801519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365219 0.000000 3 C 2.456114 1.440908 0.000000 4 C 2.837622 2.453200 1.419983 0.000000 5 C 2.413528 2.778336 2.454409 1.440737 0.000000 6 C 1.425993 2.413759 2.838934 2.455479 1.365192 7 H 1.089125 2.142250 3.448409 3.926268 3.390711 8 H 2.135623 1.091349 2.172021 3.429100 3.869598 9 H 3.410909 3.869546 3.430102 2.172170 1.091298 10 H 2.175312 3.390905 3.927543 3.447916 2.142277 11 C 4.242297 3.786613 2.513775 1.410517 2.422105 12 C 3.694110 2.421691 1.409115 2.513077 3.786267 13 S 5.409335 4.429180 3.098532 3.097005 4.426233 14 H 4.077382 2.765418 2.151826 3.319493 4.488325 15 H 4.536057 3.304037 2.207323 3.023935 4.390144 16 H 4.988264 4.390627 3.024209 2.210556 3.307899 17 H 4.805249 4.492788 3.322904 2.156056 2.770169 18 O 6.365310 5.323350 3.937104 3.938975 5.325225 19 O 5.894308 4.996402 3.875716 3.877853 4.998598 6 7 8 9 10 6 C 0.000000 7 H 2.175253 0.000000 8 H 3.411079 2.480589 0.000000 9 H 2.135630 4.299784 4.960740 0.000000 10 H 1.089083 2.486483 4.299879 2.480763 0.000000 11 C 3.694568 5.330422 4.672009 2.588307 4.564255 12 C 4.242087 4.563826 2.588267 4.671486 5.330178 13 S 5.408186 6.421141 4.870974 4.865953 6.419347 14 H 4.800021 4.818958 2.623411 5.403265 5.865786 15 H 4.986606 5.412787 3.433710 5.168041 6.064540 16 H 4.539372 6.066149 5.167910 3.438266 5.416629 17 H 4.082853 5.871351 5.407626 2.627153 4.824530 18 O 6.366227 7.381794 5.693936 5.696763 7.383079 19 O 5.895312 6.842688 5.387377 5.390864 6.844072 11 12 13 14 15 11 C 0.000000 12 C 3.049144 0.000000 13 S 2.480852 2.485026 0.000000 14 H 3.858144 1.078244 2.755898 0.000000 15 H 3.213165 1.076818 2.471538 1.828500 0.000000 16 H 1.077466 3.211721 2.463041 4.105309 3.003979 17 H 1.078691 3.858423 2.747208 4.500696 4.106467 18 O 3.122342 3.118977 1.423649 3.527331 2.568289 19 O 3.367234 3.360701 1.418052 3.231656 3.629833 16 17 18 19 16 H 0.000000 17 H 1.825716 0.000000 18 O 2.567790 3.527453 0.000000 19 O 3.631634 3.239041 2.570151 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 -3.208471 0.713235 0.252299 2 6 0 -2.047684 1.389267 0.008622 3 6 0 -0.819468 0.710246 -0.317921 4 6 0 -0.820284 -0.709736 -0.316746 5 6 0 -2.047656 -1.389067 0.011566 6 6 0 -3.208516 -0.712757 0.253966 7 1 0 -4.140993 1.243669 0.440007 8 1 0 -2.033206 2.480503 0.014803 9 1 0 -2.032900 -2.480235 0.019739 10 1 0 -4.140937 -1.242812 0.443002 11 6 0 0.316477 -1.525040 -0.497336 12 6 0 0.316933 1.524104 -0.496344 13 16 0 2.152676 -0.004365 0.188626 14 1 0 0.568416 2.249496 0.260737 15 1 0 0.956257 1.502581 -1.362565 16 1 0 0.959776 -1.501396 -1.361361 17 1 0 0.573399 -2.251195 0.257822 18 8 0 3.000821 0.002723 -0.954779 19 8 0 2.494101 0.005743 1.564925 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2396410 0.5796549 0.5266839 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 330.4903807614 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000046 0.003348 -0.000047 Ang= 0.38 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) = 0.462773007653E-01 A.U. after 19 cycles NFock= 18 Conv=0.83D-08 -V/T= 1.0014 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 -0.002008011 -0.008401954 -0.000208766 2 6 0.009300708 -0.003497001 0.008971660 3 6 -0.017846753 -0.027336954 -0.009665843 4 6 -0.019142380 0.028541600 -0.010027469 5 6 0.009230549 0.003391945 0.008870136 6 6 -0.001945888 0.008381914 -0.000194389 7 1 0.000265202 0.000195644 -0.000118249 8 1 -0.000157345 -0.000097709 -0.000201136 9 1 -0.000178086 0.000104348 -0.000186072 10 1 0.000268367 -0.000198590 -0.000107690 11 6 -0.010918446 -0.032058050 0.014225211 12 6 -0.011019528 0.031693008 0.013913139 13 16 0.023625080 -0.000881250 -0.006307170 14 1 0.008213806 -0.012862667 -0.008051086 15 1 0.001895501 0.001425869 -0.002198716 16 1 0.002529226 -0.001459141 -0.002423588 17 1 0.008855067 0.012664878 -0.008080511 18 8 -0.001610543 0.000209887 0.001161660 19 8 0.000643473 0.000184222 0.000628880 ------------------------------------------------------------------- Cartesian Forces: Max 0.032058050 RMS 0.010957316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018169838 RMS 0.004535020 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04974 0.00457 0.01078 0.01132 0.01216 Eigenvalues --- 0.01244 0.01396 0.01397 0.01921 0.02347 Eigenvalues --- 0.02462 0.02728 0.02734 0.03046 0.03462 Eigenvalues --- 0.03870 0.03980 0.04205 0.04979 0.05539 Eigenvalues --- 0.05883 0.06075 0.07037 0.07747 0.08921 Eigenvalues --- 0.10946 0.11144 0.11230 0.12293 0.13339 Eigenvalues --- 0.15151 0.15524 0.16592 0.23022 0.26432 Eigenvalues --- 0.26472 0.27093 0.27712 0.27718 0.28095 Eigenvalues --- 0.29181 0.29598 0.40028 0.44331 0.45075 Eigenvalues --- 0.48072 0.49864 0.51870 0.55903 0.59158 Eigenvalues --- 0.69861 Eigenvectors required to have negative eigenvalues: R16 R13 D19 D31 D22 1 -0.49819 -0.49148 0.27777 -0.27667 0.25759 D28 A31 A29 A22 D30 1 -0.25738 0.14548 0.14064 0.13905 -0.11537 RFO step: Lambda0=6.229292452D-04 Lambda=-2.89143035D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.778 Iteration 1 RMS(Cart)= 0.07027995 RMS(Int)= 0.00659039 Iteration 2 RMS(Cart)= 0.00571648 RMS(Int)= 0.00098731 Iteration 3 RMS(Cart)= 0.00008007 RMS(Int)= 0.00098425 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00098425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57989 -0.00122 0.00000 -0.01813 -0.01811 2.56178 R2 2.69474 0.00888 0.00000 0.02851 0.02856 2.72329 R3 2.05815 0.00012 0.00000 0.00022 0.00022 2.05836 R4 2.72292 0.00932 0.00000 0.02785 0.02783 2.75075 R5 2.06235 0.00010 0.00000 -0.00080 -0.00080 2.06155 R6 2.68338 0.01646 0.00000 0.04592 0.04525 2.72863 R7 2.66284 -0.01668 0.00000 -0.04824 -0.04859 2.61425 R8 2.72260 0.00925 0.00000 0.02749 0.02746 2.75006 R9 2.66549 -0.01817 0.00000 -0.04737 -0.04772 2.61777 R10 2.57984 -0.00113 0.00000 -0.01804 -0.01802 2.56182 R11 2.06225 0.00011 0.00000 -0.00077 -0.00077 2.06148 R12 2.05807 0.00012 0.00000 0.00024 0.00024 2.05831 R13 4.68813 -0.01245 0.00000 -0.12194 -0.12156 4.56657 R14 2.03611 0.00030 0.00000 0.01059 0.01059 2.04670 R15 2.03843 0.00100 0.00000 0.01082 0.01082 2.04925 R16 4.69602 -0.01302 0.00000 -0.12450 -0.12410 4.57191 R17 2.03759 0.00126 0.00000 0.01160 0.01160 2.04918 R18 2.03489 0.00053 0.00000 0.01137 0.01137 2.04626 R19 2.69031 0.00012 0.00000 0.00201 0.00201 2.69232 R20 2.67973 0.00049 0.00000 -0.00053 -0.00053 2.67920 A1 2.08911 0.00209 0.00000 0.00658 0.00652 2.09564 A2 2.11483 -0.00075 0.00000 0.00622 0.00625 2.12108 A3 2.07922 -0.00134 0.00000 -0.01279 -0.01276 2.06646 A4 2.13158 -0.00049 0.00000 -0.00046 -0.00058 2.13100 A5 2.10064 0.00045 0.00000 0.00911 0.00917 2.10981 A6 2.05011 0.00003 0.00000 -0.00885 -0.00881 2.04130 A7 2.06073 -0.00157 0.00000 -0.00658 -0.00645 2.05428 A8 2.03079 0.00187 0.00000 0.02595 0.02642 2.05721 A9 2.18724 -0.00037 0.00000 -0.02162 -0.02255 2.16468 A10 2.06257 -0.00177 0.00000 -0.00669 -0.00657 2.05601 A11 2.18640 -0.00011 0.00000 -0.02241 -0.02334 2.16306 A12 2.02996 0.00182 0.00000 0.02689 0.02735 2.05731 A13 2.13090 -0.00041 0.00000 -0.00033 -0.00045 2.13045 A14 2.05065 -0.00002 0.00000 -0.00907 -0.00903 2.04162 A15 2.10076 0.00043 0.00000 0.00920 0.00927 2.11003 A16 2.08882 0.00213 0.00000 0.00660 0.00654 2.09536 A17 2.07937 -0.00137 0.00000 -0.01281 -0.01278 2.06659 A18 2.11498 -0.00076 0.00000 0.00622 0.00625 2.12123 A19 1.77909 -0.00210 0.00000 -0.01359 -0.01467 1.76442 A20 2.17871 -0.00050 0.00000 0.00523 0.00404 2.18275 A21 2.08453 -0.00141 0.00000 -0.01142 -0.01516 2.06937 A22 1.33499 0.00312 0.00000 0.01375 0.01354 1.34853 A23 1.61359 0.00886 0.00000 0.13574 0.13734 1.75093 A24 2.01968 0.00167 0.00000 0.00293 -0.00193 2.01774 A25 1.77788 -0.00223 0.00000 -0.01296 -0.01406 1.76382 A26 2.08030 -0.00115 0.00000 -0.00981 -0.01345 2.06686 A27 2.17624 -0.00043 0.00000 0.00667 0.00554 2.18178 A28 1.61877 0.00871 0.00000 0.13430 0.13578 1.75456 A29 1.33959 0.00295 0.00000 0.01015 0.00997 1.34956 A30 2.02617 0.00128 0.00000 -0.00109 -0.00554 2.02062 A31 1.32228 0.00295 0.00000 0.01249 0.01158 1.33387 A32 1.79458 -0.00151 0.00000 -0.03887 -0.03927 1.75532 A33 2.03861 0.00056 0.00000 0.03526 0.03503 2.07364 A34 1.78816 -0.00142 0.00000 -0.03709 -0.03748 1.75068 A35 2.02751 0.00072 0.00000 0.03645 0.03624 2.06375 A36 2.26014 -0.00011 0.00000 -0.00510 -0.00463 2.25550 D1 0.05645 0.00035 0.00000 0.00955 0.00984 0.06628 D2 -3.13070 0.00018 0.00000 0.00381 0.00407 -3.12663 D3 -3.07800 0.00026 0.00000 0.00745 0.00754 -3.07046 D4 0.01804 0.00009 0.00000 0.00171 0.00178 0.01981 D5 -0.00023 -0.00001 0.00000 -0.00001 -0.00001 -0.00025 D6 -3.13471 -0.00009 0.00000 -0.00222 -0.00238 -3.13709 D7 3.13436 0.00008 0.00000 0.00212 0.00228 3.13665 D8 -0.00012 0.00000 0.00000 -0.00008 -0.00008 -0.00020 D9 -0.05505 -0.00022 0.00000 -0.00904 -0.00926 -0.06430 D10 -3.10107 0.00051 0.00000 0.01639 0.01699 -3.08408 D11 3.13084 -0.00007 0.00000 -0.00390 -0.00414 3.12670 D12 0.08482 0.00066 0.00000 0.02153 0.02210 0.10692 D13 -0.00082 -0.00001 0.00000 0.00009 0.00008 -0.00074 D14 -3.03945 0.00067 0.00000 0.02518 0.02517 -3.01428 D15 3.03579 -0.00069 0.00000 -0.02490 -0.02492 3.01087 D16 -0.00284 -0.00001 0.00000 0.00019 0.00017 -0.00267 D17 2.63268 -0.00264 0.00000 -0.08887 -0.08809 2.54460 D18 0.88749 -0.01127 0.00000 -0.23741 -0.23676 0.65073 D19 -2.21952 -0.00057 0.00000 -0.08437 -0.08477 -2.30429 D20 -0.40554 -0.00179 0.00000 -0.06257 -0.06128 -0.46682 D21 -2.15073 -0.01042 0.00000 -0.21111 -0.20995 -2.36069 D22 1.02545 0.00028 0.00000 -0.05807 -0.05797 0.96748 D23 0.05619 0.00023 0.00000 0.00891 0.00913 0.06532 D24 -3.13023 0.00008 0.00000 0.00405 0.00430 -3.12594 D25 3.10404 -0.00048 0.00000 -0.01666 -0.01727 3.08677 D26 -0.08239 -0.00064 0.00000 -0.02152 -0.02210 -0.10449 D27 0.41001 0.00175 0.00000 0.06219 0.06088 0.47090 D28 -1.01645 -0.00061 0.00000 0.05391 0.05380 -0.96264 D29 2.15110 0.01057 0.00000 0.21186 0.21067 2.36176 D30 -2.63034 0.00260 0.00000 0.08858 0.08778 -2.54256 D31 2.22639 0.00025 0.00000 0.08030 0.08070 2.30708 D32 -0.88925 0.01143 0.00000 0.23824 0.23756 -0.65169 D33 -0.05648 -0.00034 0.00000 -0.00950 -0.00978 -0.06627 D34 3.07785 -0.00026 0.00000 -0.00733 -0.00742 3.07043 D35 3.13120 -0.00018 0.00000 -0.00404 -0.00429 3.12691 D36 -0.01765 -0.00009 0.00000 -0.00186 -0.00193 -0.01958 D37 -0.42307 -0.00249 0.00000 -0.07409 -0.07454 -0.49761 D38 -2.16512 -0.00188 0.00000 -0.04601 -0.04593 -2.21105 D39 1.53920 -0.00042 0.00000 -0.02999 -0.02947 1.50973 D40 1.72962 -0.00239 0.00000 -0.06536 -0.06704 1.66258 D41 -0.01244 -0.00178 0.00000 -0.03729 -0.03843 -0.05087 D42 -2.59130 -0.00032 0.00000 -0.02126 -0.02197 -2.61327 D43 -2.53114 -0.00307 0.00000 -0.09672 -0.09704 -2.62818 D44 2.00999 -0.00246 0.00000 -0.06865 -0.06843 1.94156 D45 -0.56888 -0.00100 0.00000 -0.05262 -0.05197 -0.62085 D46 0.42201 0.00237 0.00000 0.07415 0.07460 0.49661 D47 2.17220 0.00163 0.00000 0.04376 0.04368 2.21589 D48 -1.55340 0.00054 0.00000 0.03186 0.03133 -1.52207 D49 2.52690 0.00315 0.00000 0.09823 0.09864 2.62554 D50 -2.00609 0.00241 0.00000 0.06784 0.06772 -1.93837 D51 0.55148 0.00132 0.00000 0.05594 0.05537 0.60686 D52 -1.72874 0.00221 0.00000 0.06442 0.06599 -1.66275 D53 0.02145 0.00147 0.00000 0.03403 0.03507 0.05653 D54 2.57903 0.00038 0.00000 0.02213 0.02273 2.60176 Item Value Threshold Converged? Maximum Force 0.018170 0.000450 NO RMS Force 0.004535 0.000300 NO Maximum Displacement 0.279939 0.001800 NO RMS Displacement 0.073824 0.001200 NO Predicted change in Energy=-1.908850D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.094244 -0.722373 0.249798 2 6 0 1.939203 -1.399939 0.038763 3 6 0 0.689855 -0.720793 -0.272305 4 6 0 0.692670 0.723132 -0.272162 5 6 0 1.942981 1.399397 0.039605 6 6 0 3.096268 0.718730 0.250397 7 1 0 4.036881 -1.241824 0.417277 8 1 0 1.919890 -2.490643 0.049302 9 1 0 1.926248 2.490100 0.050690 10 1 0 4.040235 1.235500 0.418480 11 6 0 -0.447355 1.498681 -0.405699 12 6 0 -0.450754 -1.492692 -0.402628 13 16 0 -2.130217 0.008101 0.480716 14 1 0 -0.577060 -2.342717 0.258725 15 1 0 -1.158917 -1.421782 -1.218722 16 1 0 -1.156466 1.427225 -1.221231 17 1 0 -0.575380 2.350189 0.253470 18 8 0 -3.066662 0.003052 -0.592995 19 8 0 -2.368441 0.000498 1.878308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355637 0.000000 3 C 2.460423 1.455635 0.000000 4 C 2.851226 2.481522 1.443928 0.000000 5 C 2.423117 2.799338 2.482503 1.455270 0.000000 6 C 1.441105 2.423292 2.852415 2.459751 1.355659 7 H 1.089239 2.137411 3.456817 3.939560 3.391622 8 H 2.132155 1.090927 2.179171 3.455107 3.890121 9 H 3.424010 3.890078 3.455840 2.179019 1.090888 10 H 2.180968 3.391763 3.940725 3.456255 2.137494 11 C 4.231510 3.780899 2.497419 1.385266 2.433487 12 C 3.685927 2.432144 1.383402 2.496861 3.780174 13 S 5.280332 4.328750 3.008510 3.007787 4.326803 14 H 4.012987 2.696070 2.125489 3.360578 4.516861 15 H 4.553581 3.343664 2.192041 2.987475 4.377694 16 H 4.985302 4.377625 2.987197 2.194489 3.346200 17 H 4.786104 4.520253 3.362765 2.128744 2.700350 18 O 6.260456 5.237002 3.839038 3.841097 5.238940 19 O 5.745913 4.888859 3.807699 3.810134 4.891432 6 7 8 9 10 6 C 0.000000 7 H 2.180911 0.000000 8 H 3.424088 2.485278 0.000000 9 H 2.132271 4.303070 4.980747 0.000000 10 H 1.089209 2.477326 4.303057 2.485605 0.000000 11 C 3.687282 5.319401 4.661071 2.612507 4.570229 12 C 4.230625 4.568812 2.611532 4.660286 5.318480 13 S 5.279600 6.292808 4.778410 4.774949 6.291649 14 H 4.781826 4.746109 2.510079 5.446645 5.843677 15 H 4.984646 5.450247 3.497055 5.141251 6.064054 16 H 4.555590 6.064601 5.140808 3.500087 5.452624 17 H 4.017794 5.848277 5.449928 2.513729 4.751175 18 O 6.261407 7.282217 5.612198 5.615059 7.283543 19 O 5.747085 6.686264 5.285908 5.289863 6.687859 11 12 13 14 15 11 C 0.000000 12 C 2.991376 0.000000 13 S 2.416523 2.419353 0.000000 14 H 3.900592 1.084382 2.826291 0.000000 15 H 3.113909 1.082835 2.424062 1.835628 0.000000 16 H 1.083068 3.113528 2.420481 4.091265 2.849009 17 H 1.084418 3.900478 2.820378 4.692910 4.090920 18 O 3.022045 3.019348 1.424715 3.525079 2.461946 19 O 3.339433 3.333137 1.417770 3.364929 3.616272 16 17 18 19 16 H 0.000000 17 H 1.834194 0.000000 18 O 2.464102 3.525910 0.000000 19 O 3.620991 3.372865 2.568046 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 -3.149552 0.721222 0.285039 2 6 0 -2.008849 1.399823 0.009268 3 6 0 -0.778032 0.721717 -0.370382 4 6 0 -0.779201 -0.722210 -0.368742 5 6 0 -2.009407 -1.399513 0.012917 6 6 0 -3.149908 -0.719881 0.287087 7 1 0 -4.081965 1.239822 0.504361 8 1 0 -1.990212 2.490557 0.017701 9 1 0 -1.990847 -2.490186 0.024064 10 1 0 -4.082444 -1.237502 0.508047 11 6 0 0.352476 -1.496661 -0.564949 12 6 0 0.352657 1.494715 -0.564848 13 16 0 2.080478 -0.003392 0.224822 14 1 0 0.514697 2.345530 0.087640 15 1 0 1.014270 1.423761 -1.419111 16 1 0 1.014907 -1.425248 -1.418836 17 1 0 0.518037 -2.347378 0.086841 18 8 0 2.955562 0.001604 -0.899463 19 8 0 2.396288 0.005852 1.606939 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1998640 0.6019868 0.5477132 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 332.0806649100 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000181 0.003243 0.000031 Ang= 0.37 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) = 0.279828619680E-01 A.U. after 18 cycles NFock= 17 Conv=0.51D-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 0.001764287 0.000231279 0.000438940 2 6 -0.000735360 -0.001505807 0.005173275 3 6 0.000449918 -0.003279348 -0.004820330 4 6 -0.001428436 0.004499535 -0.005271430 5 6 -0.000803133 0.001482080 0.005118043 6 6 0.001777572 -0.000238326 0.000446037 7 1 0.000194121 0.000239948 0.000122944 8 1 -0.000114806 -0.000074341 -0.000153971 9 1 -0.000117764 0.000083105 -0.000143832 10 1 0.000189944 -0.000242150 0.000125367 11 6 -0.013894549 -0.013571233 0.010760698 12 6 -0.014955822 0.012840173 0.010438818 13 16 0.020343338 -0.000582373 -0.004857115 14 1 0.003336409 -0.007853149 -0.009105484 15 1 0.001809413 0.000665334 -0.000627812 16 1 0.002141287 -0.000729258 -0.000772579 17 1 0.003734287 0.007725362 -0.009082165 18 8 -0.004331282 0.000166144 0.000604659 19 8 0.000640575 0.000143025 0.001605939 ------------------------------------------------------------------- Cartesian Forces: Max 0.020343338 RMS 0.005806972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008833642 RMS 0.002455037 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04829 0.00456 0.00786 0.01134 0.01216 Eigenvalues --- 0.01397 0.01407 0.01500 0.01920 0.02347 Eigenvalues --- 0.02552 0.02732 0.02735 0.03054 0.03457 Eigenvalues --- 0.03870 0.03978 0.04187 0.04977 0.05545 Eigenvalues --- 0.05868 0.06203 0.07159 0.07804 0.08919 Eigenvalues --- 0.10946 0.11129 0.11228 0.12555 0.12986 Eigenvalues --- 0.15142 0.15522 0.16504 0.23072 0.26437 Eigenvalues --- 0.26468 0.27093 0.27711 0.27726 0.28094 Eigenvalues --- 0.29186 0.29619 0.40291 0.44039 0.45078 Eigenvalues --- 0.48094 0.49766 0.51841 0.55928 0.59067 Eigenvalues --- 0.69828 Eigenvectors required to have negative eigenvalues: R16 R13 D19 D31 D28 1 -0.52203 -0.51538 0.26649 -0.26609 -0.25242 D22 A31 A29 A22 D30 1 0.25181 0.15107 0.13860 0.13766 -0.10341 RFO step: Lambda0=1.273960939D-03 Lambda=-1.85422737D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11442471 RMS(Int)= 0.01097501 Iteration 2 RMS(Cart)= 0.01049033 RMS(Int)= 0.00154060 Iteration 3 RMS(Cart)= 0.00019201 RMS(Int)= 0.00153109 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00153109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56178 0.00229 0.00000 -0.00365 -0.00342 2.55836 R2 2.72329 0.00062 0.00000 0.01822 0.01869 2.74198 R3 2.05836 0.00007 0.00000 -0.00005 -0.00005 2.05831 R4 2.75075 0.00236 0.00000 0.02333 0.02310 2.77386 R5 2.06155 0.00007 0.00000 -0.00073 -0.00073 2.06082 R6 2.72863 0.00211 0.00000 0.01828 0.01723 2.74586 R7 2.61425 0.00025 0.00000 -0.01776 -0.01812 2.59613 R8 2.75006 0.00232 0.00000 0.02399 0.02378 2.77384 R9 2.61777 -0.00170 0.00000 -0.02695 -0.02722 2.59056 R10 2.56182 0.00233 0.00000 -0.00366 -0.00342 2.55841 R11 2.06148 0.00008 0.00000 -0.00060 -0.00060 2.06088 R12 2.05831 0.00007 0.00000 -0.00002 -0.00002 2.05829 R13 4.56657 -0.00849 0.00000 -0.07630 -0.07597 4.49060 R14 2.04670 -0.00077 0.00000 -0.00159 -0.00159 2.04511 R15 2.04925 0.00010 0.00000 0.00640 0.00640 2.05565 R16 4.57191 -0.00883 0.00000 -0.08030 -0.07992 4.49199 R17 2.04918 0.00021 0.00000 0.00642 0.00642 2.05560 R18 2.04626 -0.00067 0.00000 -0.00115 -0.00115 2.04511 R19 2.69232 0.00239 0.00000 0.01358 0.01358 2.70590 R20 2.67920 0.00147 0.00000 0.00732 0.00732 2.68651 A1 2.09564 0.00006 0.00000 0.00249 0.00256 2.09820 A2 2.12108 0.00029 0.00000 0.00526 0.00521 2.12630 A3 2.06646 -0.00035 0.00000 -0.00772 -0.00777 2.05869 A4 2.13100 0.00009 0.00000 -0.00019 -0.00080 2.13020 A5 2.10981 0.00011 0.00000 0.00453 0.00484 2.11465 A6 2.04130 -0.00020 0.00000 -0.00422 -0.00393 2.03737 A7 2.05428 -0.00013 0.00000 -0.00160 -0.00108 2.05320 A8 2.05721 -0.00014 0.00000 0.00775 0.01043 2.06763 A9 2.16468 0.00019 0.00000 -0.00899 -0.01257 2.15211 A10 2.05601 -0.00029 0.00000 -0.00411 -0.00365 2.05236 A11 2.16306 0.00056 0.00000 -0.00766 -0.01114 2.15192 A12 2.05731 -0.00035 0.00000 0.00887 0.01149 2.06880 A13 2.13045 0.00016 0.00000 0.00069 0.00011 2.13056 A14 2.04162 -0.00023 0.00000 -0.00464 -0.00436 2.03725 A15 2.11003 0.00008 0.00000 0.00407 0.00437 2.11440 A16 2.09536 0.00010 0.00000 0.00285 0.00294 2.09830 A17 2.06659 -0.00037 0.00000 -0.00788 -0.00793 2.05865 A18 2.12123 0.00027 0.00000 0.00505 0.00500 2.12624 A19 1.76442 -0.00341 0.00000 -0.06077 -0.06395 1.70047 A20 2.18275 0.00001 0.00000 0.01854 0.01818 2.20093 A21 2.06937 -0.00065 0.00000 -0.00749 -0.00675 2.06262 A22 1.34853 0.00342 0.00000 0.04321 0.04373 1.39226 A23 1.75093 0.00622 0.00000 0.13540 0.13829 1.88922 A24 2.01774 -0.00038 0.00000 -0.03036 -0.03675 1.98099 A25 1.76382 -0.00367 0.00000 -0.06159 -0.06473 1.69909 A26 2.06686 -0.00038 0.00000 -0.00549 -0.00459 2.06226 A27 2.18178 -0.00001 0.00000 0.01744 0.01698 2.19875 A28 1.75456 0.00617 0.00000 0.13549 0.13827 1.89283 A29 1.34956 0.00343 0.00000 0.04199 0.04252 1.39209 A30 2.02062 -0.00061 0.00000 -0.03144 -0.03770 1.98292 A31 1.33387 0.00380 0.00000 0.01505 0.01054 1.34441 A32 1.75532 -0.00068 0.00000 -0.01518 -0.01470 1.74062 A33 2.07364 -0.00001 0.00000 0.02831 0.02884 2.10248 A34 1.75068 -0.00064 0.00000 -0.01241 -0.01198 1.73869 A35 2.06375 0.00015 0.00000 0.03042 0.03114 2.09490 A36 2.25550 -0.00075 0.00000 -0.02949 -0.02982 2.22569 D1 0.06628 0.00006 0.00000 -0.00103 -0.00073 0.06556 D2 -3.12663 0.00015 0.00000 0.00151 0.00183 -3.12480 D3 -3.07046 -0.00007 0.00000 -0.00605 -0.00597 -3.07643 D4 0.01981 0.00002 0.00000 -0.00351 -0.00342 0.01639 D5 -0.00025 -0.00001 0.00000 -0.00001 -0.00001 -0.00026 D6 -3.13709 -0.00012 0.00000 -0.00497 -0.00515 3.14095 D7 3.13665 0.00011 0.00000 0.00489 0.00507 -3.14147 D8 -0.00020 0.00000 0.00000 -0.00007 -0.00007 -0.00027 D9 -0.06430 -0.00004 0.00000 0.00118 0.00087 -0.06344 D10 -3.08408 0.00064 0.00000 0.02647 0.02722 -3.05686 D11 3.12670 -0.00014 0.00000 -0.00151 -0.00182 3.12488 D12 0.10692 0.00055 0.00000 0.02378 0.02453 0.13145 D13 -0.00074 -0.00001 0.00000 0.00002 0.00001 -0.00073 D14 -3.01428 0.00078 0.00000 0.02653 0.02678 -2.98750 D15 3.01087 -0.00076 0.00000 -0.02565 -0.02592 2.98495 D16 -0.00267 0.00003 0.00000 0.00086 0.00085 -0.00182 D17 2.54460 -0.00271 0.00000 -0.14054 -0.13875 2.40584 D18 0.65073 -0.00764 0.00000 -0.26199 -0.26130 0.38943 D19 -2.30429 -0.00101 0.00000 -0.12923 -0.13044 -2.43473 D20 -0.46682 -0.00196 0.00000 -0.11419 -0.11181 -0.57862 D21 -2.36069 -0.00688 0.00000 -0.23563 -0.23435 -2.59503 D22 0.96748 -0.00026 0.00000 -0.10287 -0.10349 0.86399 D23 0.06532 0.00005 0.00000 -0.00119 -0.00087 0.06445 D24 -3.12594 0.00014 0.00000 0.00176 0.00207 -3.12387 D25 3.08677 -0.00062 0.00000 -0.02723 -0.02796 3.05881 D26 -0.10449 -0.00053 0.00000 -0.02429 -0.02503 -0.12952 D27 0.47090 0.00191 0.00000 0.11284 0.11034 0.58124 D28 -0.96264 0.00003 0.00000 0.09940 0.09998 -0.86266 D29 2.36176 0.00697 0.00000 0.23396 0.23259 2.59435 D30 -2.54256 0.00269 0.00000 0.14025 0.13840 -2.40416 D31 2.30708 0.00082 0.00000 0.12681 0.12804 2.43513 D32 -0.65169 0.00775 0.00000 0.26138 0.26064 -0.39105 D33 -0.06627 -0.00006 0.00000 0.00098 0.00068 -0.06559 D34 3.07043 0.00006 0.00000 0.00606 0.00598 3.07641 D35 3.12691 -0.00014 0.00000 -0.00183 -0.00214 3.12477 D36 -0.01958 -0.00003 0.00000 0.00325 0.00316 -0.01642 D37 -0.49761 -0.00282 0.00000 -0.12806 -0.12849 -0.62610 D38 -2.21105 -0.00289 0.00000 -0.12076 -0.12074 -2.33179 D39 1.50973 -0.00077 0.00000 -0.08618 -0.08669 1.42304 D40 1.66258 -0.00204 0.00000 -0.09677 -0.09878 1.56380 D41 -0.05087 -0.00211 0.00000 -0.08948 -0.09103 -0.14189 D42 -2.61327 0.00001 0.00000 -0.05489 -0.05697 -2.67025 D43 -2.62818 -0.00313 0.00000 -0.14628 -0.14441 -2.77260 D44 1.94156 -0.00319 0.00000 -0.13898 -0.13667 1.80489 D45 -0.62085 -0.00108 0.00000 -0.10440 -0.10261 -0.72346 D46 0.49661 0.00267 0.00000 0.12762 0.12785 0.62446 D47 2.21589 0.00266 0.00000 0.11676 0.11667 2.33256 D48 -1.52207 0.00085 0.00000 0.08856 0.08896 -1.43311 D49 2.62554 0.00314 0.00000 0.14766 0.14570 2.77124 D50 -1.93837 0.00314 0.00000 0.13680 0.13452 -1.80385 D51 0.60686 0.00133 0.00000 0.10860 0.10681 0.71367 D52 -1.66275 0.00187 0.00000 0.09750 0.09935 -1.56340 D53 0.05653 0.00186 0.00000 0.08664 0.08817 0.14470 D54 2.60176 0.00005 0.00000 0.05844 0.06046 2.66222 Item Value Threshold Converged? Maximum Force 0.008834 0.000450 NO RMS Force 0.002455 0.000300 NO Maximum Displacement 0.536650 0.001800 NO RMS Displacement 0.121275 0.001200 NO Predicted change in Energy=-1.450903D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.044422 -0.726758 0.321881 2 6 0 1.906009 -1.406894 0.049341 3 6 0 0.663472 -0.724829 -0.332111 4 6 0 0.664928 0.728218 -0.332626 5 6 0 1.909090 1.406964 0.049414 6 6 0 3.045952 0.724237 0.322066 7 1 0 3.979466 -1.238356 0.546245 8 1 0 1.883702 -2.497152 0.060246 9 1 0 1.889434 2.497297 0.060707 10 1 0 3.982022 1.233767 0.546810 11 6 0 -0.468384 1.481846 -0.496686 12 6 0 -0.473944 -1.478137 -0.493899 13 16 0 -1.979042 0.006304 0.593082 14 1 0 -0.524592 -2.444537 0.002858 15 1 0 -1.215040 -1.351487 -1.272326 16 1 0 -1.210115 1.357028 -1.274803 17 1 0 -0.518801 2.448499 -0.000341 18 8 0 -3.046899 0.005290 -0.360869 19 8 0 -2.084458 0.000541 2.010799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353827 0.000000 3 C 2.469137 1.467861 0.000000 4 C 2.864843 2.498976 1.453048 0.000000 5 C 2.432280 2.813860 2.498333 1.467852 0.000000 6 C 1.450995 2.432194 2.864254 2.469394 1.353850 7 H 1.089211 2.138818 3.468579 3.952973 3.395735 8 H 2.133078 1.090540 2.187243 3.470269 3.904213 9 H 3.434638 3.904243 3.469782 2.187182 1.090569 10 H 2.184798 3.395643 3.952388 3.468731 2.138795 11 C 4.229396 3.778982 2.485477 1.370864 2.440536 12 C 3.689033 2.442204 1.373813 2.488180 3.781249 13 S 5.083909 4.169701 2.893686 2.892866 4.168333 14 H 3.973714 2.643234 2.116860 3.404979 4.556209 15 H 4.590731 3.389812 2.192148 2.956771 4.372212 16 H 4.999265 4.370681 2.955186 2.190637 3.389025 17 H 4.783581 4.554802 3.402624 2.114473 2.642334 18 O 6.173025 5.166608 3.781634 3.781678 5.166706 19 O 5.448561 4.663906 3.683274 3.685143 4.666207 6 7 8 9 10 6 C 0.000000 7 H 2.184829 0.000000 8 H 3.434635 2.492587 0.000000 9 H 2.132976 4.308026 4.994452 0.000000 10 H 1.089201 2.472124 4.308067 2.492334 0.000000 11 C 3.687123 5.317008 4.655631 2.627001 4.577831 12 C 4.231537 4.579547 2.627539 4.658027 5.319128 13 S 5.083251 6.087298 4.633788 4.631801 6.086304 14 H 4.784538 4.694324 2.409552 5.500236 5.842548 15 H 5.000677 5.504807 3.562373 5.121317 6.082947 16 H 4.589610 6.081447 5.119449 3.562444 5.503795 17 H 3.972970 5.841752 5.498650 2.409504 4.693864 18 O 6.173015 7.193005 5.545302 5.545739 7.192967 19 O 5.449464 6.360107 5.078328 5.082173 6.361312 11 12 13 14 15 11 C 0.000000 12 C 2.959990 0.000000 13 S 2.376322 2.377060 0.000000 14 H 3.958433 1.087779 2.910398 0.000000 15 H 3.030989 1.082226 2.430441 1.815922 0.000000 16 H 1.082226 3.031488 2.429959 4.068692 2.708520 17 H 1.087804 3.957787 2.906677 4.893040 4.067258 18 O 2.974459 2.972936 1.431902 3.534966 2.455057 19 O 3.330682 3.324719 1.421642 3.527523 3.655513 16 17 18 19 16 H 0.000000 17 H 1.814794 0.000000 18 O 2.456877 3.534194 0.000000 19 O 3.660562 3.533902 2.559517 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 -3.059448 0.726347 0.345882 2 6 0 -1.942467 1.407094 -0.003098 3 6 0 -0.727587 0.725584 -0.465944 4 6 0 -0.727692 -0.727464 -0.464474 5 6 0 -1.942859 -1.406763 0.000834 6 6 0 -3.059580 -0.724646 0.348052 7 1 0 -3.977872 1.237444 0.631639 8 1 0 -1.920517 2.497385 0.004875 9 1 0 -1.921455 -2.497062 0.012201 10 1 0 -3.978031 -1.234677 0.635583 11 6 0 0.392820 -1.480337 -0.703014 12 6 0 0.395738 1.479651 -0.704448 13 16 0 1.971601 -0.002012 0.281322 14 1 0 0.478589 2.446769 -0.213448 15 1 0 1.083213 1.352583 -1.530550 16 1 0 1.080710 -1.355936 -1.529176 17 1 0 0.477253 -2.446270 -0.209901 18 8 0 2.973239 -0.001373 -0.741939 19 8 0 2.171629 0.005768 1.688800 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1128909 0.6340923 0.5799629 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 333.7028251721 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.000193 0.008829 0.000058 Ang= 1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.144075486234E-01 A.U. after 18 cycles NFock= 17 Conv=0.48D-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 -0.000229596 0.004163645 0.000129158 2 6 -0.004085888 0.002585704 0.001050588 3 6 0.009571266 0.002110056 0.000089034 4 6 0.011950304 -0.004226350 0.000331346 5 6 -0.003851240 -0.002467884 0.001155641 6 6 -0.000278172 -0.004140332 0.000120482 7 1 -0.000166612 0.000167429 0.000191314 8 1 -0.000068162 0.000239564 -0.000038641 9 1 -0.000064555 -0.000240422 -0.000047118 10 1 -0.000165782 -0.000164901 0.000188348 11 6 -0.011928905 -0.001169213 0.006849547 12 6 -0.009310287 0.003195480 0.007057482 13 16 0.007780264 -0.000405754 -0.005984659 14 1 -0.000532649 -0.002893167 -0.005875415 15 1 0.000383499 0.001775705 -0.001179306 16 1 0.000314004 -0.001880790 -0.001297032 17 1 -0.000500289 0.003144397 -0.005886600 18 8 -0.001151804 0.000106692 0.003128079 19 8 0.002334605 0.000100140 0.000017752 ------------------------------------------------------------------- Cartesian Forces: Max 0.011950304 RMS 0.003944563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008080657 RMS 0.001866348 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04613 0.00456 0.00696 0.01135 0.01216 Eigenvalues --- 0.01396 0.01403 0.01594 0.01914 0.02347 Eigenvalues --- 0.02573 0.02731 0.02735 0.03060 0.03440 Eigenvalues --- 0.03860 0.03969 0.04114 0.04956 0.05549 Eigenvalues --- 0.05833 0.06253 0.07201 0.07836 0.08922 Eigenvalues --- 0.10946 0.11092 0.11228 0.12422 0.12513 Eigenvalues --- 0.15135 0.15515 0.16406 0.23082 0.26437 Eigenvalues --- 0.26464 0.27092 0.27711 0.27725 0.28094 Eigenvalues --- 0.29172 0.29603 0.40356 0.43522 0.45079 Eigenvalues --- 0.48085 0.49629 0.51810 0.55956 0.58950 Eigenvalues --- 0.69797 Eigenvectors required to have negative eigenvalues: R16 R13 D31 D19 D28 1 -0.53764 -0.53023 -0.25661 0.25646 -0.24818 D22 A31 A29 A22 A23 1 0.24683 0.15824 0.13897 0.13800 0.09689 RFO step: Lambda0=9.504523851D-04 Lambda=-9.70110584D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11469522 RMS(Int)= 0.00589234 Iteration 2 RMS(Cart)= 0.00745439 RMS(Int)= 0.00125308 Iteration 3 RMS(Cart)= 0.00002661 RMS(Int)= 0.00125285 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00125285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55836 -0.00040 0.00000 0.00206 0.00231 2.56068 R2 2.74198 -0.00463 0.00000 -0.00240 -0.00190 2.74008 R3 2.05831 -0.00018 0.00000 0.00009 0.00009 2.05840 R4 2.77386 -0.00466 0.00000 -0.00324 -0.00347 2.77039 R5 2.06082 -0.00024 0.00000 -0.00060 -0.00060 2.06022 R6 2.74586 -0.00344 0.00000 0.00660 0.00566 2.75152 R7 2.59613 0.00513 0.00000 -0.00033 -0.00055 2.59558 R8 2.77384 -0.00445 0.00000 -0.00291 -0.00314 2.77070 R9 2.59056 0.00808 0.00000 0.00624 0.00600 2.59655 R10 2.55841 -0.00049 0.00000 0.00198 0.00223 2.56063 R11 2.06088 -0.00024 0.00000 -0.00066 -0.00066 2.06022 R12 2.05829 -0.00018 0.00000 0.00010 0.00010 2.05839 R13 4.49060 -0.00548 0.00000 -0.03296 -0.03264 4.45796 R14 2.04511 0.00093 0.00000 0.00372 0.00372 2.04883 R15 2.05565 0.00013 0.00000 0.00084 0.00084 2.05649 R16 4.49199 -0.00545 0.00000 -0.03438 -0.03416 4.45784 R17 2.05560 -0.00009 0.00000 0.00104 0.00104 2.05664 R18 2.04511 0.00079 0.00000 0.00350 0.00350 2.04861 R19 2.70590 -0.00123 0.00000 0.00078 0.00078 2.70669 R20 2.68651 -0.00016 0.00000 0.00358 0.00358 2.69009 A1 2.09820 -0.00023 0.00000 0.00252 0.00260 2.10080 A2 2.12630 0.00021 0.00000 -0.00140 -0.00145 2.12485 A3 2.05869 0.00002 0.00000 -0.00112 -0.00116 2.05753 A4 2.13020 0.00001 0.00000 -0.00284 -0.00351 2.12669 A5 2.11465 0.00009 0.00000 0.00063 0.00092 2.11557 A6 2.03737 -0.00009 0.00000 0.00280 0.00308 2.04045 A7 2.05320 0.00023 0.00000 0.00118 0.00164 2.05484 A8 2.06763 0.00019 0.00000 0.01716 0.01995 2.08759 A9 2.15211 -0.00049 0.00000 -0.01899 -0.02236 2.12975 A10 2.05236 0.00036 0.00000 0.00161 0.00207 2.05443 A11 2.15192 -0.00080 0.00000 -0.01774 -0.02113 2.13079 A12 2.06880 0.00036 0.00000 0.01508 0.01787 2.08667 A13 2.13056 -0.00008 0.00000 -0.00312 -0.00378 2.12678 A14 2.03725 -0.00004 0.00000 0.00289 0.00317 2.04042 A15 2.11440 0.00013 0.00000 0.00080 0.00110 2.11550 A16 2.09830 -0.00028 0.00000 0.00245 0.00252 2.10082 A17 2.05865 0.00005 0.00000 -0.00112 -0.00116 2.05749 A18 2.12624 0.00023 0.00000 -0.00133 -0.00138 2.12486 A19 1.70047 -0.00193 0.00000 -0.05870 -0.06233 1.63814 A20 2.20093 -0.00010 0.00000 0.00386 0.00378 2.20470 A21 2.06262 0.00030 0.00000 0.01337 0.01516 2.07777 A22 1.39226 0.00154 0.00000 0.03336 0.03376 1.42602 A23 1.88922 0.00249 0.00000 0.07213 0.07492 1.96414 A24 1.98099 -0.00076 0.00000 -0.02929 -0.03127 1.94972 A25 1.69909 -0.00131 0.00000 -0.05674 -0.06062 1.63847 A26 2.06226 -0.00005 0.00000 0.01183 0.01353 2.07579 A27 2.19875 0.00020 0.00000 0.00819 0.00825 2.20701 A28 1.89283 0.00222 0.00000 0.06777 0.07068 1.96351 A29 1.39209 0.00129 0.00000 0.03503 0.03564 1.42772 A30 1.98292 -0.00074 0.00000 -0.03183 -0.03376 1.94916 A31 1.34441 0.00222 0.00000 -0.00792 -0.01281 1.33160 A32 1.74062 -0.00043 0.00000 0.00896 0.00954 1.75016 A33 2.10248 -0.00015 0.00000 0.00737 0.00895 2.11143 A34 1.73869 -0.00019 0.00000 0.01138 0.01203 1.75073 A35 2.09490 -0.00026 0.00000 0.00865 0.01016 2.10506 A36 2.22569 -0.00024 0.00000 -0.02131 -0.02218 2.20350 D1 0.06556 -0.00015 0.00000 -0.01685 -0.01652 0.04904 D2 -3.12480 0.00016 0.00000 -0.00205 -0.00173 -3.12653 D3 -3.07643 -0.00028 0.00000 -0.02194 -0.02183 -3.09826 D4 0.01639 0.00002 0.00000 -0.00714 -0.00704 0.00936 D5 -0.00026 0.00001 0.00000 0.00026 0.00027 0.00001 D6 3.14095 -0.00013 0.00000 -0.00479 -0.00501 3.13594 D7 -3.14147 0.00014 0.00000 0.00516 0.00537 -3.13610 D8 -0.00027 0.00000 0.00000 0.00010 0.00010 -0.00017 D9 -0.06344 0.00012 0.00000 0.01647 0.01613 -0.04731 D10 -3.05686 0.00069 0.00000 0.02280 0.02361 -3.03325 D11 3.12488 -0.00018 0.00000 0.00234 0.00199 3.12687 D12 0.13145 0.00039 0.00000 0.00867 0.00947 0.14093 D13 -0.00073 0.00001 0.00000 -0.00022 -0.00021 -0.00094 D14 -2.98750 0.00051 0.00000 0.00633 0.00678 -2.98072 D15 2.98495 -0.00052 0.00000 -0.00346 -0.00395 2.98100 D16 -0.00182 -0.00002 0.00000 0.00309 0.00304 0.00122 D17 2.40584 -0.00169 0.00000 -0.11699 -0.11513 2.29071 D18 0.38943 -0.00348 0.00000 -0.16603 -0.16533 0.22410 D19 -2.43473 -0.00103 0.00000 -0.11398 -0.11490 -2.54963 D20 -0.57862 -0.00116 0.00000 -0.11235 -0.10969 -0.68832 D21 -2.59503 -0.00295 0.00000 -0.16139 -0.15990 -2.75493 D22 0.86399 -0.00049 0.00000 -0.10934 -0.10947 0.75452 D23 0.06445 -0.00013 0.00000 -0.01601 -0.01567 0.04878 D24 -3.12387 0.00017 0.00000 -0.00218 -0.00183 -3.12570 D25 3.05881 -0.00072 0.00000 -0.02518 -0.02600 3.03280 D26 -0.12952 -0.00041 0.00000 -0.01135 -0.01216 -0.14168 D27 0.58124 0.00114 0.00000 0.10808 0.10552 0.68676 D28 -0.86266 0.00062 0.00000 0.10880 0.10887 -0.75379 D29 2.59435 0.00299 0.00000 0.16170 0.16030 2.75466 D30 -2.40416 0.00165 0.00000 0.11585 0.11403 -2.29013 D31 2.43513 0.00114 0.00000 0.11657 0.11739 2.55252 D32 -0.39105 0.00350 0.00000 0.16947 0.16882 -0.22223 D33 -0.06559 0.00015 0.00000 0.01637 0.01604 -0.04955 D34 3.07641 0.00029 0.00000 0.02162 0.02152 3.09792 D35 3.12477 -0.00016 0.00000 0.00189 0.00156 3.12633 D36 -0.01642 -0.00002 0.00000 0.00714 0.00704 -0.00938 D37 -0.62610 -0.00201 0.00000 -0.12670 -0.12661 -0.75271 D38 -2.33179 -0.00222 0.00000 -0.13549 -0.13519 -2.46699 D39 1.42304 -0.00112 0.00000 -0.12062 -0.12140 1.30163 D40 1.56380 -0.00182 0.00000 -0.11418 -0.11455 1.44926 D41 -0.14189 -0.00203 0.00000 -0.12297 -0.12313 -0.26502 D42 -2.67025 -0.00092 0.00000 -0.10810 -0.10934 -2.77959 D43 -2.77260 -0.00234 0.00000 -0.14024 -0.13911 -2.91170 D44 1.80489 -0.00255 0.00000 -0.14902 -0.14769 1.65720 D45 -0.72346 -0.00144 0.00000 -0.13416 -0.13390 -0.85736 D46 0.62446 0.00241 0.00000 0.12909 0.12916 0.75363 D47 2.33256 0.00231 0.00000 0.13488 0.13464 2.46720 D48 -1.43311 0.00142 0.00000 0.12439 0.12523 -1.30788 D49 2.77124 0.00255 0.00000 0.14008 0.13908 2.91032 D50 -1.80385 0.00245 0.00000 0.14588 0.14456 -1.65929 D51 0.71367 0.00155 0.00000 0.13539 0.13515 0.84882 D52 -1.56340 0.00199 0.00000 0.11234 0.11282 -1.45058 D53 0.14470 0.00190 0.00000 0.11813 0.11829 0.26299 D54 2.66222 0.00100 0.00000 0.10764 0.10888 2.77110 Item Value Threshold Converged? Maximum Force 0.008081 0.000450 NO RMS Force 0.001866 0.000300 NO Maximum Displacement 0.591890 0.001800 NO RMS Displacement 0.116824 0.001200 NO Predicted change in Energy=-6.879480D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998450 -0.726397 0.392717 2 6 0 1.878431 -1.410262 0.055005 3 6 0 0.655941 -0.726970 -0.378425 4 6 0 0.657643 0.729072 -0.379654 5 6 0 1.881718 1.409791 0.053914 6 6 0 3.000124 0.723591 0.392148 7 1 0 3.917975 -1.236835 0.676290 8 1 0 1.857642 -2.500246 0.064205 9 1 0 1.863485 2.499825 0.062466 10 1 0 3.920788 1.232089 0.675477 11 6 0 -0.487024 1.460092 -0.587801 12 6 0 -0.490486 -1.454185 -0.586796 13 16 0 -1.838436 0.004942 0.685522 14 1 0 -0.535089 -2.480959 -0.228742 15 1 0 -1.251725 -1.256862 -1.332990 16 1 0 -1.248939 1.261828 -1.333224 17 1 0 -0.529842 2.487570 -0.231799 18 8 0 -3.032189 0.006725 -0.105984 19 8 0 -1.771244 -0.000969 2.107459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355051 0.000000 3 C 2.466173 1.466026 0.000000 4 C 2.862574 2.501201 1.456044 0.000000 5 C 2.434169 2.820055 2.501038 1.466192 0.000000 6 C 1.449989 2.434171 2.862360 2.466359 1.355029 7 H 1.089259 2.139114 3.466014 3.950895 3.396810 8 H 2.134456 1.090220 2.187353 3.473543 3.910124 9 H 3.435946 3.910123 3.473436 2.187486 1.090221 10 H 2.183193 3.396797 3.950677 3.466186 2.139095 11 C 4.229738 3.774588 2.476580 1.374037 2.454642 12 C 3.696187 2.454711 1.373519 2.475423 3.773621 13 S 4.900618 4.026842 2.808843 2.808803 4.026422 14 H 3.993820 2.655557 2.125426 3.427781 4.588985 15 H 4.617731 3.427526 2.197992 2.915213 4.342004 16 H 4.997222 4.341393 2.914709 2.197312 3.427398 17 H 4.813362 4.590766 3.429409 2.127039 2.656852 18 O 6.095472 5.113508 3.770257 3.769820 5.112792 19 O 5.120211 4.418008 3.549355 3.552208 4.421698 6 7 8 9 10 6 C 0.000000 7 H 2.183222 0.000000 8 H 3.435977 2.493156 0.000000 9 H 2.134396 4.308171 5.000075 0.000000 10 H 1.089251 2.468926 4.308196 2.493077 0.000000 11 C 3.696340 5.317458 4.648317 2.651186 4.590933 12 C 4.229113 4.590986 2.651745 4.647249 5.316836 13 S 4.900427 5.888834 4.508103 4.507423 5.888519 14 H 4.811691 4.711338 2.410674 5.535899 5.870194 15 H 4.997650 5.546476 3.628542 5.075877 6.081423 16 H 4.617482 6.080992 5.075121 3.628742 5.546336 17 H 3.995196 5.871873 5.537689 2.411381 4.712483 18 O 6.095148 7.103744 5.497665 5.496503 7.103245 19 O 5.121838 5.995232 4.856962 4.862841 5.997519 11 12 13 14 15 11 C 0.000000 12 C 2.914279 0.000000 13 S 2.359053 2.358986 0.000000 14 H 3.957666 1.088328 2.951999 0.000000 15 H 2.919231 1.084078 2.451687 1.797594 0.000000 16 H 1.084195 2.917042 2.450022 3.967105 2.518692 17 H 1.088247 3.957904 2.952514 4.968533 3.969194 18 O 2.970234 2.970807 1.432317 3.526919 2.504446 19 O 3.323905 3.318310 1.423536 3.624398 3.699169 16 17 18 19 16 H 0.000000 17 H 1.797965 0.000000 18 O 2.502276 3.525927 0.000000 19 O 3.702129 3.634010 2.547424 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 -2.969544 0.726055 0.396834 2 6 0 -1.878609 1.410041 -0.025289 3 6 0 -0.691198 0.726722 -0.547173 4 6 0 -0.691451 -0.729319 -0.544710 5 6 0 -1.878993 -1.410008 -0.019233 6 6 0 -2.969726 -0.723931 0.399937 7 1 0 -3.865850 1.236405 0.747067 8 1 0 -1.858340 2.500061 -0.020334 9 1 0 -1.859022 -2.500001 -0.009401 10 1 0 -3.866112 -1.232514 0.752505 11 6 0 0.435236 -1.459866 -0.836010 12 6 0 0.435689 1.454406 -0.842395 13 16 0 1.876469 -0.000339 0.329220 14 1 0 0.505835 2.482117 -0.491187 15 1 0 1.139258 1.255867 -1.642894 16 1 0 1.139120 -1.262818 -1.636758 17 1 0 0.505617 -2.486406 -0.481690 18 8 0 3.007751 -0.003079 -0.549258 19 8 0 1.915694 0.009094 1.752184 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0426537 0.6645675 0.6135593 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 335.3136657786 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.000691 0.010723 -0.000090 Ang= 1.23 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) = 0.778192389527E-02 A.U. after 18 cycles NFock= 17 Conv=0.46D-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 -0.001348877 0.002390300 -0.000115202 2 6 -0.002911822 0.002764578 0.000034568 3 6 0.007690605 0.002386029 0.000193274 4 6 0.007513599 -0.001784980 0.000510175 5 6 -0.002980037 -0.002773119 -0.000073551 6 6 -0.001343311 -0.002396494 -0.000083823 7 1 -0.000095247 0.000073789 0.000006912 8 1 -0.000101656 0.000221055 -0.000093099 9 1 -0.000103282 -0.000223621 -0.000097458 10 1 -0.000095867 -0.000072099 0.000011321 11 6 -0.003970699 -0.000570793 0.004543867 12 6 -0.004359547 0.000023219 0.004654321 13 16 -0.000629272 -0.000168192 -0.004512374 14 1 -0.001133865 -0.000445148 -0.002449519 15 1 0.000823065 0.002508641 -0.000669490 16 1 0.000802182 -0.002379402 -0.000698513 17 1 -0.001015870 0.000349906 -0.002422228 18 8 -0.000498370 0.000033267 0.001506949 19 8 0.003758271 0.000063063 -0.000246130 ------------------------------------------------------------------- Cartesian Forces: Max 0.007690605 RMS 0.002355897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004894098 RMS 0.001215265 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04457 0.00455 0.00652 0.01137 0.01216 Eigenvalues --- 0.01385 0.01397 0.01596 0.01909 0.02347 Eigenvalues --- 0.02614 0.02730 0.02740 0.03062 0.03420 Eigenvalues --- 0.03846 0.03955 0.04037 0.04930 0.05544 Eigenvalues --- 0.05794 0.06260 0.07148 0.07833 0.08916 Eigenvalues --- 0.10946 0.11008 0.11230 0.11943 0.12478 Eigenvalues --- 0.15132 0.15514 0.16373 0.23066 0.26436 Eigenvalues --- 0.26463 0.27089 0.27708 0.27724 0.28094 Eigenvalues --- 0.29154 0.29585 0.40305 0.42980 0.45079 Eigenvalues --- 0.48071 0.49390 0.51806 0.55946 0.58831 Eigenvalues --- 0.69755 Eigenvectors required to have negative eigenvalues: R16 R13 D19 D31 D28 1 -0.54394 -0.53657 0.25099 -0.25046 -0.24343 D22 A31 A29 A22 A23 1 0.24209 0.16014 0.13922 0.13805 0.10812 RFO step: Lambda0=2.816882505D-04 Lambda=-4.32482019D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08979332 RMS(Int)= 0.00371101 Iteration 2 RMS(Cart)= 0.00449369 RMS(Int)= 0.00060172 Iteration 3 RMS(Cart)= 0.00000598 RMS(Int)= 0.00060170 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56068 -0.00160 0.00000 -0.00025 -0.00013 2.56054 R2 2.74008 -0.00322 0.00000 -0.00478 -0.00455 2.73554 R3 2.05840 -0.00011 0.00000 0.00046 0.00046 2.05886 R4 2.77039 -0.00481 0.00000 -0.01207 -0.01218 2.75821 R5 2.06022 -0.00022 0.00000 -0.00055 -0.00055 2.05966 R6 2.75152 -0.00394 0.00000 -0.00105 -0.00165 2.74987 R7 2.59558 0.00312 0.00000 0.00544 0.00522 2.60079 R8 2.77070 -0.00489 0.00000 -0.01223 -0.01234 2.75836 R9 2.59655 0.00253 0.00000 0.00149 0.00134 2.59789 R10 2.56063 -0.00159 0.00000 -0.00028 -0.00016 2.56048 R11 2.06022 -0.00022 0.00000 -0.00059 -0.00059 2.05963 R12 2.05839 -0.00011 0.00000 0.00047 0.00047 2.05886 R13 4.45796 -0.00326 0.00000 -0.02011 -0.01994 4.43802 R14 2.04883 0.00035 0.00000 0.00365 0.00365 2.05248 R15 2.05649 -0.00042 0.00000 -0.00316 -0.00316 2.05333 R16 4.45784 -0.00338 0.00000 -0.02570 -0.02542 4.43241 R17 2.05664 -0.00034 0.00000 -0.00336 -0.00336 2.05328 R18 2.04861 0.00034 0.00000 0.00383 0.00383 2.05244 R19 2.70669 -0.00042 0.00000 -0.00249 -0.00249 2.70420 R20 2.69009 -0.00007 0.00000 0.00193 0.00193 2.69202 A1 2.10080 -0.00025 0.00000 0.00293 0.00293 2.10373 A2 2.12485 0.00015 0.00000 -0.00196 -0.00196 2.12289 A3 2.05753 0.00010 0.00000 -0.00098 -0.00098 2.05654 A4 2.12669 -0.00025 0.00000 -0.00617 -0.00653 2.12016 A5 2.11557 0.00027 0.00000 0.00264 0.00279 2.11836 A6 2.04045 -0.00001 0.00000 0.00387 0.00402 2.04447 A7 2.05484 0.00048 0.00000 0.00368 0.00395 2.05878 A8 2.08759 0.00016 0.00000 0.01901 0.02041 2.10800 A9 2.12975 -0.00071 0.00000 -0.02347 -0.02521 2.10454 A10 2.05443 0.00055 0.00000 0.00444 0.00466 2.05910 A11 2.13079 -0.00083 0.00000 -0.02653 -0.02821 2.10257 A12 2.08667 0.00022 0.00000 0.02162 0.02302 2.10968 A13 2.12678 -0.00026 0.00000 -0.00639 -0.00674 2.12004 A14 2.04042 -0.00001 0.00000 0.00378 0.00392 2.04434 A15 2.11550 0.00027 0.00000 0.00297 0.00312 2.11862 A16 2.10082 -0.00026 0.00000 0.00279 0.00279 2.10361 A17 2.05749 0.00011 0.00000 -0.00090 -0.00090 2.05659 A18 2.12486 0.00015 0.00000 -0.00189 -0.00190 2.12296 A19 1.63814 0.00050 0.00000 -0.03157 -0.03355 1.60459 A20 2.20470 -0.00037 0.00000 -0.01447 -0.01452 2.19018 A21 2.07777 -0.00007 0.00000 0.01609 0.01671 2.09448 A22 1.42602 -0.00020 0.00000 0.02032 0.02029 1.44631 A23 1.96414 0.00019 0.00000 0.02315 0.02464 1.98878 A24 1.94972 0.00023 0.00000 -0.00585 -0.00627 1.94345 A25 1.63847 0.00034 0.00000 -0.03224 -0.03416 1.60432 A26 2.07579 0.00011 0.00000 0.01932 0.02000 2.09580 A27 2.20701 -0.00052 0.00000 -0.02038 -0.02053 2.18648 A28 1.96351 0.00022 0.00000 0.02415 0.02554 1.98905 A29 1.42772 -0.00018 0.00000 0.01835 0.01825 1.44598 A30 1.94916 0.00022 0.00000 -0.00314 -0.00354 1.94562 A31 1.33160 -0.00006 0.00000 -0.02256 -0.02534 1.30626 A32 1.75016 0.00021 0.00000 0.03676 0.03736 1.78752 A33 2.11143 -0.00063 0.00000 -0.02947 -0.02964 2.08179 A34 1.75073 0.00019 0.00000 0.03622 0.03673 1.78745 A35 2.10506 -0.00052 0.00000 -0.02497 -0.02520 2.07986 A36 2.20350 0.00060 0.00000 0.00196 0.00192 2.20542 D1 0.04904 -0.00006 0.00000 -0.01535 -0.01516 0.03387 D2 -3.12653 0.00011 0.00000 -0.00299 -0.00279 -3.12932 D3 -3.09826 -0.00010 0.00000 -0.01628 -0.01623 -3.11449 D4 0.00936 0.00007 0.00000 -0.00392 -0.00386 0.00550 D5 0.00001 0.00000 0.00000 -0.00024 -0.00025 -0.00025 D6 3.13594 -0.00004 0.00000 -0.00093 -0.00106 3.13488 D7 -3.13610 0.00003 0.00000 0.00066 0.00078 -3.13532 D8 -0.00017 0.00000 0.00000 -0.00003 -0.00002 -0.00019 D9 -0.04731 0.00003 0.00000 0.01442 0.01426 -0.03305 D10 -3.03325 0.00059 0.00000 0.02205 0.02252 -3.01073 D11 3.12687 -0.00013 0.00000 0.00258 0.00241 3.12927 D12 0.14093 0.00042 0.00000 0.01021 0.01067 0.15159 D13 -0.00094 0.00001 0.00000 0.00121 0.00119 0.00025 D14 -2.98072 0.00045 0.00000 0.00241 0.00261 -2.97811 D15 2.98100 -0.00048 0.00000 -0.00251 -0.00273 2.97827 D16 0.00122 -0.00004 0.00000 -0.00132 -0.00131 -0.00009 D17 2.29071 -0.00072 0.00000 -0.07729 -0.07662 2.21410 D18 0.22410 -0.00126 0.00000 -0.09216 -0.09181 0.13228 D19 -2.54963 -0.00068 0.00000 -0.07766 -0.07788 -2.62751 D20 -0.68832 -0.00025 0.00000 -0.07204 -0.07097 -0.75928 D21 -2.75493 -0.00079 0.00000 -0.08691 -0.08616 -2.84110 D22 0.75452 -0.00021 0.00000 -0.07241 -0.07223 0.68229 D23 0.04878 -0.00005 0.00000 -0.01645 -0.01625 0.03253 D24 -3.12570 0.00012 0.00000 -0.00384 -0.00365 -3.12935 D25 3.03280 -0.00058 0.00000 -0.02221 -0.02261 3.01019 D26 -0.14168 -0.00041 0.00000 -0.00959 -0.01001 -0.15169 D27 0.68676 0.00028 0.00000 0.07269 0.07145 0.75821 D28 -0.75379 0.00016 0.00000 0.07019 0.07003 -0.68375 D29 2.75466 0.00082 0.00000 0.08556 0.08475 2.83941 D30 -2.29013 0.00070 0.00000 0.07556 0.07474 -2.21538 D31 2.55252 0.00058 0.00000 0.07306 0.07333 2.62584 D32 -0.22223 0.00124 0.00000 0.08843 0.08805 -0.13418 D33 -0.04955 0.00007 0.00000 0.01637 0.01619 -0.03337 D34 3.09792 0.00010 0.00000 0.01709 0.01702 3.11494 D35 3.12633 -0.00010 0.00000 0.00322 0.00305 3.12938 D36 -0.00938 -0.00007 0.00000 0.00393 0.00388 -0.00550 D37 -0.75271 -0.00082 0.00000 -0.09002 -0.09036 -0.84307 D38 -2.46699 -0.00095 0.00000 -0.11625 -0.11609 -2.58307 D39 1.30163 -0.00148 0.00000 -0.13273 -0.13274 1.16890 D40 1.44926 -0.00125 0.00000 -0.10097 -0.10136 1.34789 D41 -0.26502 -0.00138 0.00000 -0.12720 -0.12709 -0.39211 D42 -2.77959 -0.00191 0.00000 -0.14368 -0.14374 -2.92333 D43 -2.91170 -0.00107 0.00000 -0.09948 -0.09958 -3.01128 D44 1.65720 -0.00121 0.00000 -0.12571 -0.12531 1.53189 D45 -0.85736 -0.00174 0.00000 -0.14220 -0.14196 -0.99932 D46 0.75363 0.00065 0.00000 0.08796 0.08812 0.84175 D47 2.46720 0.00082 0.00000 0.11486 0.11464 2.58184 D48 -1.30788 0.00145 0.00000 0.13540 0.13538 -1.17250 D49 2.91032 0.00104 0.00000 0.10110 0.10109 3.01141 D50 -1.65929 0.00121 0.00000 0.12801 0.12761 -1.53168 D51 0.84882 0.00184 0.00000 0.14855 0.14835 0.99717 D52 -1.45058 0.00122 0.00000 0.10480 0.10506 -1.34552 D53 0.26299 0.00138 0.00000 0.13170 0.13158 0.39457 D54 2.77110 0.00201 0.00000 0.15224 0.15232 2.92342 Item Value Threshold Converged? Maximum Force 0.004894 0.000450 NO RMS Force 0.001215 0.000300 NO Maximum Displacement 0.523802 0.001800 NO RMS Displacement 0.090941 0.001200 NO Predicted change in Energy=-2.788881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.959869 -0.724922 0.445510 2 6 0 1.857682 -1.411742 0.058943 3 6 0 0.657147 -0.725665 -0.408382 4 6 0 0.659555 0.729502 -0.409114 5 6 0 1.862341 1.412514 0.057168 6 6 0 2.962232 0.722659 0.444747 7 1 0 3.865918 -1.234885 0.771128 8 1 0 1.837039 -2.501458 0.064990 9 1 0 1.844886 2.502271 0.061877 10 1 0 3.869857 1.230048 0.769993 11 6 0 -0.498856 1.428384 -0.653182 12 6 0 -0.503547 -1.424068 -0.651631 13 16 0 -1.745785 0.002517 0.735173 14 1 0 -0.574178 -2.474054 -0.381201 15 1 0 -1.259240 -1.149848 -1.381943 16 1 0 -1.256430 1.158103 -1.383040 17 1 0 -0.567268 2.478428 -0.382303 18 8 0 -3.029943 0.003890 0.103746 19 8 0 -1.494059 0.000167 2.137309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354981 0.000000 3 C 2.455944 1.459582 0.000000 4 C 2.852574 2.497902 1.455169 0.000000 5 C 2.433928 2.824260 2.498206 1.459664 0.000000 6 C 1.447583 2.434039 2.852874 2.455901 1.354945 7 H 1.089501 2.138106 3.456408 3.941136 3.395994 8 H 2.135796 1.089928 2.183957 3.471360 3.914061 9 H 3.435860 3.914035 3.471518 2.183930 1.089907 10 H 2.180658 3.396100 3.941432 3.456426 2.138115 11 C 4.219790 3.758551 2.456867 1.374744 2.465786 12 C 3.699699 2.465860 1.376280 2.459570 3.761119 13 S 4.770351 3.929681 2.758994 2.761080 3.932729 14 H 4.028946 2.690014 2.138636 3.433023 4.608058 15 H 4.617471 3.443827 2.190957 2.856594 4.287308 16 H 4.966544 4.287320 2.856627 2.191627 3.444657 17 H 4.836054 4.605269 3.430172 2.136482 2.689295 18 O 6.043659 5.088703 3.793304 3.794988 5.091251 19 O 4.819275 4.188945 3.411020 3.413833 4.193701 6 7 8 9 10 6 C 0.000000 7 H 2.180631 0.000000 8 H 3.435870 2.493829 0.000000 9 H 2.135900 4.307428 5.003736 0.000000 10 H 1.089500 2.464936 4.307378 2.494091 0.000000 11 C 3.699003 5.307816 4.627724 2.675382 4.598958 12 C 4.221624 4.599158 2.674445 4.630375 5.309615 13 S 4.771622 5.746622 4.422178 4.426626 5.748346 14 H 4.838116 4.751615 2.452306 5.550856 5.898734 15 H 4.966278 5.559693 3.675243 5.005816 6.049990 16 H 4.618174 6.050230 5.005869 3.675967 5.560535 17 H 4.027916 5.896798 5.547975 2.452826 4.751244 18 O 6.044756 7.037958 5.474101 5.477921 7.039502 19 O 4.821337 5.667553 4.652832 4.660097 5.670429 11 12 13 14 15 11 C 0.000000 12 C 2.852457 0.000000 13 S 2.348501 2.345533 0.000000 14 H 3.912630 1.086550 2.958438 0.000000 15 H 2.785060 1.086105 2.459034 1.795638 0.000000 16 H 1.086124 2.787365 2.462047 3.829063 2.307954 17 H 1.086576 3.912298 2.961045 4.952487 3.826551 18 O 3.001421 2.998722 1.431000 3.522238 2.583364 19 O 3.288931 3.284470 1.424555 3.648403 3.709826 16 17 18 19 16 H 0.000000 17 H 1.794346 0.000000 18 O 2.586134 3.524819 0.000000 19 O 3.713508 3.653650 2.548397 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 -2.897702 0.726455 0.424919 2 6 0 -1.828297 1.412425 -0.046030 3 6 0 -0.666528 0.725307 -0.601495 4 6 0 -0.668520 -0.729857 -0.598352 5 6 0 -1.832176 -1.411827 -0.040283 6 6 0 -2.899654 -0.721123 0.428009 7 1 0 -3.776548 1.237134 0.817155 8 1 0 -1.807602 2.502155 -0.044333 9 1 0 -1.814066 -2.501566 -0.034151 10 1 0 -3.779776 -1.227793 0.822573 11 6 0 0.468217 -1.429214 -0.927971 12 6 0 0.472101 1.423233 -0.934016 13 16 0 1.816590 0.000349 0.357989 14 1 0 0.562744 2.473915 -0.672399 15 1 0 1.170199 1.147245 -1.718946 16 1 0 1.168050 -1.160703 -1.713973 17 1 0 0.557351 -2.478554 -0.660413 18 8 0 3.049051 -0.002474 -0.369193 19 8 0 1.672144 0.006247 1.775190 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0123777 0.6884596 0.6411052 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 336.8889095120 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.000029 0.010453 0.000210 Ang= -1.20 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) = 0.494303243590E-02 A.U. after 18 cycles NFock= 17 Conv=0.37D-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 0.000265765 0.001067457 0.000303424 2 6 -0.002072007 0.000783654 -0.000215179 3 6 0.004132627 0.000254662 -0.000695438 4 6 0.004859925 -0.001490442 -0.000588644 5 6 -0.002141012 -0.000779446 -0.000157577 6 6 0.000258489 -0.001078394 0.000280384 7 1 0.000020850 0.000010585 -0.000053188 8 1 -0.000014232 0.000049994 -0.000106412 9 1 -0.000006468 -0.000049331 -0.000114029 10 1 0.000022981 -0.000010732 -0.000062718 11 6 -0.003406485 0.000890505 0.003302666 12 6 -0.002191901 0.000368066 0.003467219 13 16 -0.003394643 0.000019095 -0.003458114 14 1 -0.000784128 0.000333986 -0.000482363 15 1 0.000939194 0.000919522 -0.000499048 16 1 0.000999173 -0.001157592 -0.000375427 17 1 -0.000853853 -0.000162911 -0.000494362 18 8 0.000065449 0.000018855 0.000784332 19 8 0.003300273 0.000012469 -0.000835525 ------------------------------------------------------------------- Cartesian Forces: Max 0.004859925 RMS 0.001561631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003012245 RMS 0.000711291 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04364 0.00455 0.00566 0.01137 0.01216 Eigenvalues --- 0.01368 0.01396 0.01584 0.01903 0.02346 Eigenvalues --- 0.02658 0.02730 0.02762 0.03063 0.03407 Eigenvalues --- 0.03835 0.03892 0.04003 0.04917 0.05532 Eigenvalues --- 0.05782 0.06258 0.07091 0.07801 0.08913 Eigenvalues --- 0.10868 0.10946 0.11231 0.11675 0.12502 Eigenvalues --- 0.15127 0.15513 0.16343 0.23049 0.26436 Eigenvalues --- 0.26462 0.27088 0.27706 0.27722 0.28095 Eigenvalues --- 0.29139 0.29571 0.40233 0.42581 0.45079 Eigenvalues --- 0.48060 0.49229 0.51806 0.55941 0.58747 Eigenvalues --- 0.69688 Eigenvectors required to have negative eigenvalues: R16 R13 D31 D19 D28 1 0.54994 0.54161 0.24395 -0.24350 0.23715 D22 A31 A29 A22 A23 1 -0.23507 -0.15718 -0.14158 -0.14021 -0.11363 RFO step: Lambda0=1.735241560D-04 Lambda=-1.72495494D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05692336 RMS(Int)= 0.00261209 Iteration 2 RMS(Cart)= 0.00259133 RMS(Int)= 0.00058224 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00058222 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56054 0.00033 0.00000 0.00298 0.00302 2.56357 R2 2.73554 -0.00100 0.00000 -0.00445 -0.00436 2.73117 R3 2.05886 0.00000 0.00000 0.00008 0.00008 2.05894 R4 2.75821 -0.00194 0.00000 -0.00914 -0.00918 2.74903 R5 2.05966 -0.00005 0.00000 -0.00033 -0.00033 2.05934 R6 2.74987 -0.00136 0.00000 0.00528 0.00484 2.75471 R7 2.60079 0.00166 0.00000 0.00052 0.00036 2.60115 R8 2.75836 -0.00197 0.00000 -0.00909 -0.00913 2.74924 R9 2.59789 0.00301 0.00000 0.00603 0.00584 2.60373 R10 2.56048 0.00035 0.00000 0.00311 0.00315 2.56362 R11 2.05963 -0.00005 0.00000 -0.00027 -0.00027 2.05936 R12 2.05886 0.00000 0.00000 0.00007 0.00007 2.05893 R13 4.43802 -0.00200 0.00000 0.01586 0.01608 4.45410 R14 2.05248 -0.00016 0.00000 0.00055 0.00055 2.05303 R15 2.05333 -0.00023 0.00000 -0.00473 -0.00473 2.04860 R16 4.43241 -0.00182 0.00000 0.01988 0.02008 4.45249 R17 2.05328 -0.00039 0.00000 -0.00442 -0.00442 2.04886 R18 2.05244 -0.00009 0.00000 0.00065 0.00065 2.05309 R19 2.70420 -0.00040 0.00000 -0.00634 -0.00634 2.69786 R20 2.69202 -0.00024 0.00000 -0.00024 -0.00024 2.69178 A1 2.10373 -0.00027 0.00000 0.00082 0.00082 2.10455 A2 2.12289 0.00014 0.00000 -0.00156 -0.00156 2.12134 A3 2.05654 0.00012 0.00000 0.00074 0.00074 2.05728 A4 2.12016 -0.00004 0.00000 -0.00223 -0.00236 2.11781 A5 2.11836 0.00008 0.00000 0.00014 0.00020 2.11856 A6 2.04447 -0.00003 0.00000 0.00215 0.00221 2.04668 A7 2.05878 0.00031 0.00000 0.00168 0.00180 2.06059 A8 2.10800 0.00020 0.00000 0.01131 0.01174 2.11974 A9 2.10454 -0.00060 0.00000 -0.01596 -0.01669 2.08786 A10 2.05910 0.00027 0.00000 0.00078 0.00091 2.06001 A11 2.10257 -0.00046 0.00000 -0.01118 -0.01196 2.09062 A12 2.10968 0.00010 0.00000 0.00740 0.00787 2.11756 A13 2.12004 -0.00003 0.00000 -0.00194 -0.00207 2.11797 A14 2.04434 -0.00004 0.00000 0.00237 0.00243 2.04677 A15 2.11862 0.00007 0.00000 -0.00039 -0.00033 2.11830 A16 2.10361 -0.00024 0.00000 0.00103 0.00103 2.10464 A17 2.05659 0.00011 0.00000 0.00065 0.00065 2.05724 A18 2.12296 0.00013 0.00000 -0.00168 -0.00167 2.12129 A19 1.60459 0.00072 0.00000 -0.00540 -0.00528 1.59931 A20 2.19018 -0.00050 0.00000 -0.02500 -0.02513 2.16505 A21 2.09448 0.00011 0.00000 0.02061 0.02073 2.11521 A22 1.44631 -0.00048 0.00000 0.00007 0.00015 1.44645 A23 1.98878 -0.00021 0.00000 -0.01183 -0.01201 1.97677 A24 1.94345 0.00031 0.00000 0.00759 0.00759 1.95104 A25 1.60432 0.00105 0.00000 -0.00339 -0.00333 1.60099 A26 2.09580 -0.00021 0.00000 0.01709 0.01716 2.11296 A27 2.18648 -0.00020 0.00000 -0.01679 -0.01688 2.16960 A28 1.98905 -0.00030 0.00000 -0.01614 -0.01627 1.97277 A29 1.44598 -0.00052 0.00000 0.00480 0.00498 1.45096 A30 1.94562 0.00027 0.00000 0.00277 0.00276 1.94839 A31 1.30626 0.00027 0.00000 -0.02098 -0.02209 1.28417 A32 1.78752 0.00049 0.00000 0.05992 0.06002 1.84753 A33 2.08179 -0.00124 0.00000 -0.06321 -0.06597 2.01582 A34 1.78745 0.00063 0.00000 0.06111 0.06124 1.84869 A35 2.07986 -0.00136 0.00000 -0.06424 -0.06702 2.01284 A36 2.20542 0.00099 0.00000 0.02000 0.02176 2.22718 D1 0.03387 0.00012 0.00000 -0.00283 -0.00280 0.03108 D2 -3.12932 0.00012 0.00000 0.00002 0.00007 -3.12926 D3 -3.11449 0.00008 0.00000 -0.00280 -0.00279 -3.11728 D4 0.00550 0.00007 0.00000 0.00005 0.00007 0.00557 D5 -0.00025 0.00001 0.00000 0.00053 0.00052 0.00028 D6 3.13488 -0.00004 0.00000 0.00040 0.00038 3.13527 D7 -3.13532 0.00005 0.00000 0.00051 0.00053 -3.13479 D8 -0.00019 0.00000 0.00000 0.00038 0.00039 0.00020 D9 -0.03305 -0.00014 0.00000 0.00237 0.00234 -0.03070 D10 -3.01073 0.00051 0.00000 0.02433 0.02444 -2.98629 D11 3.12927 -0.00014 0.00000 -0.00035 -0.00038 3.12889 D12 0.15159 0.00051 0.00000 0.02161 0.02171 0.17330 D13 0.00025 0.00001 0.00000 0.00026 0.00025 0.00050 D14 -2.97811 0.00058 0.00000 0.02005 0.01975 -2.95836 D15 2.97827 -0.00055 0.00000 -0.01898 -0.01868 2.95959 D16 -0.00009 0.00001 0.00000 0.00081 0.00082 0.00073 D17 2.21410 0.00005 0.00000 -0.04801 -0.04826 2.16584 D18 0.13228 -0.00022 0.00000 -0.03236 -0.03236 0.09992 D19 -2.62751 0.00016 0.00000 -0.04355 -0.04355 -2.67106 D20 -0.75928 0.00062 0.00000 -0.02723 -0.02761 -0.78690 D21 -2.84110 0.00035 0.00000 -0.01157 -0.01172 -2.85281 D22 0.68229 0.00074 0.00000 -0.02276 -0.02291 0.65939 D23 0.03253 0.00012 0.00000 -0.00249 -0.00246 0.03007 D24 -3.12935 0.00012 0.00000 -0.00037 -0.00034 -3.12969 D25 3.01019 -0.00050 0.00000 -0.02419 -0.02423 2.98596 D26 -0.15169 -0.00051 0.00000 -0.02207 -0.02211 -0.17380 D27 0.75821 -0.00061 0.00000 0.02695 0.02736 0.78557 D28 -0.68375 -0.00056 0.00000 0.02926 0.02937 -0.65438 D29 2.83941 -0.00034 0.00000 0.01642 0.01660 2.85601 D30 -2.21538 -0.00004 0.00000 0.04802 0.04826 -2.16712 D31 2.62584 0.00000 0.00000 0.05033 0.05027 2.67611 D32 -0.13418 0.00023 0.00000 0.03749 0.03750 -0.09668 D33 -0.03337 -0.00013 0.00000 0.00216 0.00214 -0.03123 D34 3.11494 -0.00008 0.00000 0.00229 0.00227 3.11721 D35 3.12938 -0.00012 0.00000 -0.00008 -0.00010 3.12928 D36 -0.00550 -0.00007 0.00000 0.00004 0.00004 -0.00546 D37 -0.84307 0.00044 0.00000 -0.03048 -0.03104 -0.87411 D38 -2.58307 -0.00015 0.00000 -0.07678 -0.07709 -2.66016 D39 1.16890 -0.00094 0.00000 -0.11229 -0.11085 1.05805 D40 1.34789 -0.00013 0.00000 -0.05501 -0.05571 1.29218 D41 -0.39211 -0.00073 0.00000 -0.10130 -0.10176 -0.49387 D42 -2.92333 -0.00152 0.00000 -0.13682 -0.13553 -3.05886 D43 -3.01128 -0.00001 0.00000 -0.04703 -0.04772 -3.05901 D44 1.53189 -0.00061 0.00000 -0.09333 -0.09377 1.43813 D45 -0.99932 -0.00140 0.00000 -0.12884 -0.12754 -1.12686 D46 0.84175 -0.00009 0.00000 0.03354 0.03421 0.87595 D47 2.58184 0.00033 0.00000 0.07831 0.07866 2.66050 D48 -1.17250 0.00116 0.00000 0.11399 0.11258 -1.05991 D49 3.01141 0.00015 0.00000 0.04569 0.04645 3.05786 D50 -1.53168 0.00057 0.00000 0.09046 0.09090 -1.44078 D51 0.99717 0.00140 0.00000 0.12614 0.12482 1.12199 D52 -1.34552 0.00022 0.00000 0.05027 0.05104 -1.29448 D53 0.39457 0.00064 0.00000 0.09504 0.09549 0.49006 D54 2.92342 0.00147 0.00000 0.13072 0.12942 3.05283 Item Value Threshold Converged? Maximum Force 0.003012 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.371826 0.001800 NO RMS Displacement 0.057403 0.001200 NO Predicted change in Energy=-9.367748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.938855 -0.724095 0.478285 2 6 0 1.847927 -1.413327 0.059780 3 6 0 0.664657 -0.728161 -0.436848 4 6 0 0.665814 0.729570 -0.437243 5 6 0 1.850874 1.412433 0.058612 6 6 0 2.940403 0.721178 0.477525 7 1 0 3.835094 -1.234257 0.829843 8 1 0 1.828356 -2.502892 0.065576 9 1 0 1.834012 2.502058 0.063388 10 1 0 3.837820 1.229740 0.828379 11 6 0 -0.502237 1.414836 -0.691208 12 6 0 -0.504975 -1.407728 -0.691450 13 16 0 -1.722508 0.003902 0.749521 14 1 0 -0.607291 -2.458019 -0.442588 15 1 0 -1.250354 -1.093477 -1.416728 16 1 0 -1.248804 1.097507 -1.413871 17 1 0 -0.601125 2.466129 -0.445810 18 8 0 -3.061999 0.006451 0.255628 19 8 0 -1.297298 -0.000007 2.108999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356581 0.000000 3 C 2.451421 1.454723 0.000000 4 C 2.849219 2.497285 1.457731 0.000000 5 C 2.434046 2.825762 2.496946 1.454834 0.000000 6 C 1.445274 2.433953 2.848804 2.451658 1.356611 7 H 1.089542 2.138667 3.451421 3.937824 3.396600 8 H 2.137207 1.089755 2.180893 3.471763 3.915396 9 H 3.435241 3.915412 3.471591 2.181062 1.089766 10 H 2.179030 3.396502 3.937403 3.451607 2.138661 11 C 4.217090 3.753100 2.453319 1.377835 2.469690 12 C 3.700756 2.469923 1.376470 2.450185 3.750457 13 S 4.725659 3.902856 2.764406 2.763890 3.902612 14 H 4.053351 2.715114 2.147159 3.432426 4.612394 15 H 4.612699 3.446988 2.181946 2.820388 4.251333 16 H 4.943174 4.250374 2.819392 2.180582 3.446068 17 H 4.854167 4.615588 3.435953 2.149615 2.716066 18 O 6.049258 5.114831 3.860977 3.859995 5.113895 19 O 4.596577 4.011136 3.295575 3.296883 4.013734 6 7 8 9 10 6 C 0.000000 7 H 2.179065 0.000000 8 H 3.435255 2.494099 0.000000 9 H 2.137088 4.307183 5.004953 0.000000 10 H 1.089537 2.463999 4.307244 2.493843 0.000000 11 C 3.701198 5.305066 4.620928 2.685056 4.602119 12 C 4.215373 4.602240 2.686430 4.618123 5.303393 13 S 4.725590 5.694420 4.400049 4.400045 5.694396 14 H 4.851807 4.780319 2.488498 5.551426 5.913876 15 H 4.944048 5.561356 3.696232 4.963057 6.027218 16 H 4.611773 6.026391 4.961910 3.695783 5.560478 17 H 4.054605 5.916095 5.554733 2.488065 4.780842 18 O 6.048876 7.031285 5.499863 5.498721 7.030789 19 O 4.597817 5.431487 4.495523 4.499995 5.433388 11 12 13 14 15 11 C 0.000000 12 C 2.822565 0.000000 13 S 2.357010 2.356159 0.000000 14 H 3.882248 1.084211 2.953961 0.000000 15 H 2.716191 1.086450 2.473824 1.795677 0.000000 16 H 1.086417 2.711342 2.469946 3.741216 2.190987 17 H 1.084074 3.882828 2.957850 4.924153 3.746328 18 O 3.071226 3.071682 1.427646 3.547776 2.699754 19 O 3.236520 3.232951 1.424429 3.609506 3.691698 16 17 18 19 16 H 0.000000 17 H 1.797152 0.000000 18 O 2.695423 3.549356 0.000000 19 O 3.690190 3.618498 2.559140 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 -2.862378 0.723410 0.441869 2 6 0 -1.806363 1.412789 -0.058032 3 6 0 -0.662460 0.727689 -0.639707 4 6 0 -0.661941 -0.730039 -0.636839 5 6 0 -1.806089 -1.412968 -0.052822 6 6 0 -2.862290 -0.721861 0.444375 7 1 0 -3.730616 1.233467 0.857929 8 1 0 -1.787688 2.502383 -0.056081 9 1 0 -1.787647 -2.502562 -0.046938 10 1 0 -3.730567 -1.230528 0.862040 11 6 0 0.484813 -1.414706 -0.975390 12 6 0 0.484229 1.407851 -0.981985 13 16 0 1.807101 0.000703 0.367618 14 1 0 0.603525 2.458804 -0.743701 15 1 0 1.174031 1.092710 -1.759951 16 1 0 1.175256 -1.098263 -1.752213 17 1 0 0.602887 -2.465342 -0.735728 18 8 0 3.106199 -0.001620 -0.224424 19 8 0 1.484062 0.007256 1.754918 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0073009 0.6985913 0.6527055 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 337.5936376503 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.000105 0.007425 -0.000330 Ang= -0.85 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) = 0.404783012254E-02 A.U. after 17 cycles NFock= 16 Conv=0.89D-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 -0.000506251 -0.001259634 -0.000141330 2 6 0.001162722 0.000082096 0.000254840 3 6 -0.000593356 0.000955286 -0.000226602 4 6 -0.001156010 0.000406525 -0.000234329 5 6 0.001210611 -0.000123691 0.000211029 6 6 -0.000520160 0.001281154 -0.000136970 7 1 0.000014735 -0.000027289 0.000018793 8 1 0.000025527 -0.000058214 -0.000070649 9 1 0.000016059 0.000054814 -0.000068199 10 1 0.000014003 0.000027820 0.000023741 11 6 -0.000421195 -0.001875982 0.001868589 12 6 -0.001641224 0.000422204 0.001811958 13 16 -0.000272695 -0.000046263 -0.002061007 14 1 0.000097133 -0.000047976 -0.000097766 15 1 0.000542415 0.000051191 -0.000281975 16 1 0.000427805 0.000281730 -0.000439398 17 1 0.000161269 -0.000148716 -0.000017977 18 8 0.000315236 -0.000002268 0.000127511 19 8 0.001123375 0.000027211 -0.000540260 ------------------------------------------------------------------- Cartesian Forces: Max 0.002061007 RMS 0.000723956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001594767 RMS 0.000346599 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04253 0.00453 0.00559 0.01137 0.01216 Eigenvalues --- 0.01358 0.01396 0.01585 0.01900 0.02346 Eigenvalues --- 0.02639 0.02730 0.02748 0.03061 0.03404 Eigenvalues --- 0.03828 0.03853 0.03993 0.04917 0.05519 Eigenvalues --- 0.05795 0.06238 0.07068 0.07775 0.08930 Eigenvalues --- 0.10761 0.10946 0.11231 0.11577 0.12574 Eigenvalues --- 0.15114 0.15507 0.16245 0.23053 0.26436 Eigenvalues --- 0.26458 0.27087 0.27706 0.27720 0.28095 Eigenvalues --- 0.29131 0.29565 0.40209 0.42439 0.45079 Eigenvalues --- 0.48057 0.49167 0.51794 0.55932 0.58702 Eigenvalues --- 0.69665 Eigenvectors required to have negative eigenvalues: R16 R13 D19 D31 D28 1 0.54999 0.54249 -0.23755 0.23604 0.23255 D22 A31 A29 A22 A23 1 -0.23232 -0.15175 -0.14561 -0.14339 -0.11298 RFO step: Lambda0=1.061239031D-04 Lambda=-1.53169794D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01568346 RMS(Int)= 0.00027066 Iteration 2 RMS(Cart)= 0.00025235 RMS(Int)= 0.00008569 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56357 -0.00061 0.00000 -0.00649 -0.00648 2.55709 R2 2.73117 0.00093 0.00000 0.00660 0.00662 2.73779 R3 2.05894 0.00003 0.00000 0.00007 0.00007 2.05901 R4 2.74903 0.00076 0.00000 0.00595 0.00594 2.75497 R5 2.05934 0.00006 0.00000 0.00046 0.00046 2.05980 R6 2.75471 -0.00026 0.00000 -0.00261 -0.00267 2.75204 R7 2.60115 0.00034 0.00000 -0.00241 -0.00243 2.59872 R8 2.74924 0.00074 0.00000 0.00562 0.00562 2.75486 R9 2.60373 -0.00100 0.00000 -0.00670 -0.00672 2.59701 R10 2.56362 -0.00065 0.00000 -0.00663 -0.00663 2.55700 R11 2.05936 0.00005 0.00000 0.00040 0.00040 2.05976 R12 2.05893 0.00003 0.00000 0.00008 0.00008 2.05901 R13 4.45410 -0.00145 0.00000 0.02778 0.02782 4.48192 R14 2.05303 -0.00008 0.00000 -0.00117 -0.00117 2.05186 R15 2.04860 -0.00016 0.00000 -0.00077 -0.00077 2.04783 R16 4.45249 -0.00159 0.00000 0.02676 0.02679 4.47928 R17 2.04886 0.00001 0.00000 -0.00145 -0.00145 2.04741 R18 2.05309 -0.00017 0.00000 -0.00089 -0.00089 2.05220 R19 2.69786 -0.00034 0.00000 -0.00331 -0.00331 2.69455 R20 2.69178 -0.00018 0.00000 -0.00109 -0.00109 2.69069 A1 2.10455 -0.00002 0.00000 -0.00014 -0.00014 2.10440 A2 2.12134 0.00000 0.00000 0.00260 0.00260 2.12394 A3 2.05728 0.00003 0.00000 -0.00245 -0.00245 2.05484 A4 2.11781 0.00010 0.00000 0.00131 0.00128 2.11909 A5 2.11856 -0.00005 0.00000 0.00181 0.00182 2.12037 A6 2.04668 -0.00005 0.00000 -0.00313 -0.00312 2.04355 A7 2.06059 -0.00010 0.00000 -0.00144 -0.00142 2.05917 A8 2.11974 -0.00010 0.00000 -0.00270 -0.00261 2.11713 A9 2.08786 0.00019 0.00000 0.00357 0.00347 2.09132 A10 2.06001 -0.00002 0.00000 -0.00020 -0.00018 2.05983 A11 2.09062 -0.00005 0.00000 -0.00178 -0.00188 2.08874 A12 2.11756 0.00006 0.00000 0.00135 0.00142 2.11897 A13 2.11797 0.00009 0.00000 0.00093 0.00091 2.11888 A14 2.04677 -0.00005 0.00000 -0.00331 -0.00330 2.04347 A15 2.11830 -0.00003 0.00000 0.00237 0.00238 2.12068 A16 2.10464 -0.00004 0.00000 -0.00034 -0.00034 2.10430 A17 2.05724 0.00003 0.00000 -0.00236 -0.00236 2.05488 A18 2.12129 0.00000 0.00000 0.00271 0.00271 2.12400 A19 1.59931 0.00009 0.00000 -0.00127 -0.00127 1.59804 A20 2.16505 0.00015 0.00000 0.00228 0.00224 2.16729 A21 2.11521 -0.00030 0.00000 0.00119 0.00115 2.11636 A22 1.44645 0.00017 0.00000 -0.00214 -0.00210 1.44435 A23 1.97677 0.00017 0.00000 -0.01165 -0.01169 1.96509 A24 1.95104 0.00002 0.00000 0.00176 0.00170 1.95274 A25 1.60099 -0.00026 0.00000 -0.00417 -0.00414 1.59685 A26 2.11296 0.00006 0.00000 0.00699 0.00697 2.11993 A27 2.16960 -0.00023 0.00000 -0.00865 -0.00873 2.16087 A28 1.97277 0.00032 0.00000 -0.00587 -0.00590 1.96687 A29 1.45096 0.00018 0.00000 -0.00948 -0.00952 1.44144 A30 1.94839 0.00009 0.00000 0.00745 0.00740 1.95578 A31 1.28417 0.00043 0.00000 -0.01002 -0.01010 1.27407 A32 1.84753 0.00026 0.00000 0.01918 0.01920 1.86674 A33 2.01582 -0.00081 0.00000 -0.02741 -0.02779 1.98802 A34 1.84869 0.00012 0.00000 0.01626 0.01628 1.86498 A35 2.01284 -0.00066 0.00000 -0.02365 -0.02408 1.98876 A36 2.22718 0.00058 0.00000 0.01520 0.01544 2.24262 D1 0.03108 -0.00004 0.00000 -0.00186 -0.00187 0.02921 D2 -3.12926 -0.00002 0.00000 -0.00331 -0.00332 -3.13258 D3 -3.11728 -0.00003 0.00000 -0.00051 -0.00051 -3.11779 D4 0.00557 -0.00001 0.00000 -0.00195 -0.00196 0.00361 D5 0.00028 -0.00001 0.00000 -0.00013 -0.00013 0.00015 D6 3.13527 0.00001 0.00000 0.00115 0.00115 3.13642 D7 -3.13479 -0.00002 0.00000 -0.00145 -0.00145 -3.13625 D8 0.00020 0.00000 0.00000 -0.00018 -0.00018 0.00002 D9 -0.03070 0.00005 0.00000 0.00166 0.00166 -0.02904 D10 -2.98629 0.00007 0.00000 0.00474 0.00472 -2.98157 D11 3.12889 0.00004 0.00000 0.00299 0.00300 3.13189 D12 0.17330 0.00006 0.00000 0.00607 0.00605 0.17936 D13 0.00050 -0.00002 0.00000 0.00046 0.00046 0.00096 D14 -2.95836 0.00002 0.00000 0.00413 0.00411 -2.95425 D15 2.95959 -0.00007 0.00000 -0.00324 -0.00321 2.95638 D16 0.00073 -0.00003 0.00000 0.00044 0.00044 0.00117 D17 2.16584 0.00021 0.00000 -0.01226 -0.01233 2.15351 D18 0.09992 -0.00002 0.00000 -0.00469 -0.00469 0.09524 D19 -2.67106 0.00026 0.00000 -0.02613 -0.02610 -2.69717 D20 -0.78690 0.00026 0.00000 -0.00860 -0.00869 -0.79559 D21 -2.85281 0.00003 0.00000 -0.00102 -0.00105 -2.85386 D22 0.65939 0.00031 0.00000 -0.02246 -0.02247 0.63692 D23 0.03007 -0.00002 0.00000 -0.00244 -0.00244 0.02763 D24 -3.12969 -0.00001 0.00000 -0.00292 -0.00292 -3.13262 D25 2.98596 -0.00008 0.00000 -0.00652 -0.00652 2.97944 D26 -0.17380 -0.00007 0.00000 -0.00701 -0.00701 -0.18081 D27 0.78557 -0.00024 0.00000 0.00791 0.00799 0.79356 D28 -0.65438 -0.00051 0.00000 0.01149 0.01153 -0.64286 D29 2.85601 -0.00007 0.00000 -0.00681 -0.00678 2.84923 D30 -2.16712 -0.00019 0.00000 0.01189 0.01195 -2.15517 D31 2.67611 -0.00046 0.00000 0.01548 0.01549 2.69160 D32 -0.09668 -0.00002 0.00000 -0.00282 -0.00282 -0.09950 D33 -0.03123 0.00004 0.00000 0.00231 0.00232 -0.02891 D34 3.11721 0.00002 0.00000 0.00101 0.00101 3.11822 D35 3.12928 0.00003 0.00000 0.00288 0.00288 3.13216 D36 -0.00546 0.00001 0.00000 0.00158 0.00157 -0.00389 D37 -0.87411 -0.00005 0.00000 -0.00617 -0.00627 -0.88038 D38 -2.66016 -0.00021 0.00000 -0.01665 -0.01669 -2.67685 D39 1.05805 -0.00050 0.00000 -0.03286 -0.03264 1.02541 D40 1.29218 0.00008 0.00000 -0.00359 -0.00373 1.28845 D41 -0.49387 -0.00009 0.00000 -0.01408 -0.01415 -0.50802 D42 -3.05886 -0.00037 0.00000 -0.03029 -0.03010 -3.08896 D43 -3.05901 0.00018 0.00000 -0.00290 -0.00303 -3.06203 D44 1.43813 0.00001 0.00000 -0.01339 -0.01344 1.42468 D45 -1.12686 -0.00027 0.00000 -0.02960 -0.02940 -1.15625 D46 0.87595 -0.00036 0.00000 0.00337 0.00346 0.87941 D47 2.66050 -0.00002 0.00000 0.01766 0.01770 2.67820 D48 -1.05991 0.00029 0.00000 0.03469 0.03449 -1.02543 D49 3.05786 -0.00033 0.00000 0.00710 0.00720 3.06506 D50 -1.44078 0.00001 0.00000 0.02139 0.02145 -1.41934 D51 1.12199 0.00032 0.00000 0.03842 0.03823 1.16022 D52 -1.29448 -0.00015 0.00000 0.01114 0.01124 -1.28325 D53 0.49006 0.00019 0.00000 0.02543 0.02548 0.51554 D54 3.05283 0.00050 0.00000 0.04245 0.04227 3.09510 Item Value Threshold Converged? Maximum Force 0.001595 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.102528 0.001800 NO RMS Displacement 0.015749 0.001200 NO Predicted change in Energy=-2.460645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.930493 -0.725538 0.488262 2 6 0 1.845708 -1.412347 0.060992 3 6 0 0.663468 -0.726568 -0.446346 4 6 0 0.666014 0.729748 -0.447209 5 6 0 1.850667 1.412815 0.057983 6 6 0 2.933083 0.723234 0.486640 7 1 0 3.824694 -1.233780 0.847814 8 1 0 1.824470 -2.502135 0.063604 9 1 0 1.832773 2.502644 0.058349 10 1 0 3.829086 1.229119 0.845034 11 6 0 -0.498723 1.412031 -0.705111 12 6 0 -0.502399 -1.408614 -0.704596 13 16 0 -1.724308 0.002398 0.756386 14 1 0 -0.609786 -2.458324 -0.458772 15 1 0 -1.249435 -1.078910 -1.420542 16 1 0 -1.248212 1.090220 -1.421808 17 1 0 -0.602694 2.461461 -0.455673 18 8 0 -3.074633 0.001849 0.298343 19 8 0 -1.243042 0.002540 2.096438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353153 0.000000 3 C 2.452120 1.457867 0.000000 4 C 2.849706 2.497702 1.456318 0.000000 5 C 2.433868 2.825168 2.498149 1.457807 0.000000 6 C 1.448775 2.433981 2.850182 2.451880 1.353104 7 H 1.089580 2.137138 3.453327 3.938246 3.394861 8 H 2.135396 1.089998 2.181883 3.471025 3.915042 9 H 3.436709 3.915013 3.471282 2.181760 1.089976 10 H 2.180697 3.394975 3.938719 3.453156 2.137132 11 C 4.213414 3.749718 2.447703 1.374277 2.470212 12 C 3.697870 2.469766 1.375182 2.450312 3.752187 13 S 4.718999 3.902575 2.771179 2.773323 3.906084 14 H 4.053763 2.719131 2.149491 3.433890 4.615906 15 H 4.608709 3.447613 2.175409 2.808481 4.243273 16 H 4.940336 4.246632 2.811897 2.178083 3.449189 17 H 4.850915 4.611724 3.430273 2.146747 2.717072 18 O 6.051999 5.125040 3.880535 3.883056 5.129053 19 O 4.531525 3.960469 3.260694 3.262433 3.964242 6 7 8 9 10 6 C 0.000000 7 H 2.180670 0.000000 8 H 3.436712 2.494916 0.000000 9 H 2.135512 4.307188 5.004788 0.000000 10 H 1.089582 2.462905 4.307131 2.495196 0.000000 11 C 3.697567 5.301304 4.616151 2.684805 4.600689 12 C 4.215015 4.600465 2.683326 4.618771 5.302900 13 S 4.720557 5.685765 4.398461 4.403556 5.687961 14 H 4.854692 4.782394 2.490060 5.553802 5.916142 15 H 4.937461 5.560235 3.698264 4.951227 6.020898 16 H 4.610865 6.023831 4.955082 3.698415 5.562088 17 H 4.051062 5.912330 5.549600 2.489461 4.780291 18 O 6.053800 7.030605 5.506927 5.513094 7.033236 19 O 4.533306 5.363720 4.451453 4.457013 5.366283 11 12 13 14 15 11 C 0.000000 12 C 2.820648 0.000000 13 S 2.371729 2.370335 0.000000 14 H 3.879777 1.083445 2.962081 0.000000 15 H 2.698184 1.085978 2.476641 1.799149 0.000000 16 H 1.085795 2.704589 2.480838 3.731915 2.169130 17 H 1.083666 3.879369 2.962110 4.919791 3.726052 18 O 3.103361 3.100271 1.425896 3.563866 2.730192 19 O 3.223252 3.222685 1.423852 3.603604 3.679500 16 17 18 19 16 H 0.000000 17 H 1.797335 0.000000 18 O 2.734828 3.567732 0.000000 19 O 3.682544 3.601335 2.566685 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 -2.850513 0.726800 0.449524 2 6 0 -1.800686 1.413044 -0.058368 3 6 0 -0.659257 0.726580 -0.651061 4 6 0 -0.661468 -0.729735 -0.649300 5 6 0 -1.805095 -1.412120 -0.056282 6 6 0 -2.852827 -0.721973 0.450519 7 1 0 -3.715642 1.235519 0.873720 8 1 0 -1.779606 2.502838 -0.059163 9 1 0 -1.786930 -2.501944 -0.055426 10 1 0 -3.719566 -1.227383 0.875387 11 6 0 0.481052 -1.412284 -0.991952 12 6 0 0.483997 1.408359 -0.996423 13 16 0 1.811534 -0.000013 0.372015 14 1 0 0.609083 2.458497 -0.761018 15 1 0 1.175821 1.077555 -1.765381 16 1 0 1.175090 -1.091573 -1.762930 17 1 0 0.603564 -2.461277 -0.749183 18 8 0 3.124063 -0.000041 -0.185163 19 8 0 1.431239 0.002035 1.744140 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0031298 0.7001244 0.6546960 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 337.6896815453 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000475 0.001726 0.000304 Ang= -0.21 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) = 0.404395720886E-02 A.U. after 17 cycles NFock= 16 Conv=0.26D-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 0.001490842 0.000953611 0.000599481 2 6 -0.001193160 -0.001154822 -0.000935534 3 6 -0.000977789 -0.003536889 0.000382690 4 6 -0.000880538 0.002429581 0.000333867 5 6 -0.001321149 0.001175255 -0.000858115 6 6 0.001514608 -0.000985831 0.000612539 7 1 -0.000003247 -0.000016567 0.000058373 8 1 -0.000003009 -0.000026052 0.000020971 9 1 0.000012050 0.000030347 0.000006233 10 1 0.000002444 0.000016581 0.000044905 11 6 0.000009320 0.000464616 0.000486064 12 6 0.000708007 0.000863147 0.000392443 13 16 -0.000255172 0.000035859 0.000124442 14 1 0.000331887 -0.000089738 -0.000320910 15 1 -0.000078288 -0.000489358 -0.000266743 16 1 0.000080812 0.000049328 -0.000104624 17 1 0.000229310 0.000260032 -0.000408096 18 8 0.000121400 0.000021261 -0.000025566 19 8 0.000211674 -0.000000361 -0.000142421 ------------------------------------------------------------------- Cartesian Forces: Max 0.003536889 RMS 0.000815399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002820167 RMS 0.000431379 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04234 -0.00022 0.00467 0.01136 0.01217 Eigenvalues --- 0.01356 0.01399 0.01593 0.01903 0.02347 Eigenvalues --- 0.02658 0.02729 0.02771 0.03059 0.03424 Eigenvalues --- 0.03837 0.03858 0.04011 0.04918 0.05513 Eigenvalues --- 0.05761 0.06213 0.07060 0.07790 0.09072 Eigenvalues --- 0.10759 0.10946 0.11234 0.11569 0.12571 Eigenvalues --- 0.15111 0.15517 0.16229 0.23491 0.26443 Eigenvalues --- 0.26461 0.27088 0.27706 0.27720 0.28095 Eigenvalues --- 0.29131 0.29583 0.40231 0.42420 0.45079 Eigenvalues --- 0.48055 0.49149 0.51794 0.55946 0.58692 Eigenvalues --- 0.69744 Eigenvectors required to have negative eigenvalues: R16 R13 D28 D31 D19 1 0.55857 0.54660 0.23739 0.23724 -0.23227 D22 A31 A22 A29 A23 1 -0.23105 -0.14565 -0.14374 -0.14267 -0.10176 RFO step: Lambda0=1.225423200D-10 Lambda=-7.29872349D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.802 Iteration 1 RMS(Cart)= 0.10830598 RMS(Int)= 0.01055793 Iteration 2 RMS(Cart)= 0.01109801 RMS(Int)= 0.00165768 Iteration 3 RMS(Cart)= 0.00015350 RMS(Int)= 0.00165160 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00165160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55709 0.00192 0.00000 0.03508 0.03529 2.59238 R2 2.73779 0.00011 0.00000 -0.01739 -0.01701 2.72078 R3 2.05901 0.00002 0.00000 -0.00091 -0.00091 2.05810 R4 2.75497 0.00020 0.00000 -0.02285 -0.02301 2.73196 R5 2.05980 0.00003 0.00000 -0.00105 -0.00105 2.05874 R6 2.75204 0.00282 0.00000 0.06055 0.05907 2.81112 R7 2.59872 -0.00113 0.00000 -0.02076 -0.02102 2.57769 R8 2.75486 0.00017 0.00000 -0.02214 -0.02233 2.73252 R9 2.59701 -0.00026 0.00000 -0.00466 -0.00544 2.59157 R10 2.55700 0.00199 0.00000 0.03593 0.03611 2.59311 R11 2.05976 0.00003 0.00000 -0.00077 -0.00077 2.05898 R12 2.05901 0.00002 0.00000 -0.00094 -0.00094 2.05807 R13 4.48192 0.00020 0.00000 0.02001 0.02093 4.50285 R14 2.05186 0.00000 0.00000 0.00135 0.00135 2.05320 R15 2.04783 0.00014 0.00000 -0.00199 -0.00199 2.04584 R16 4.47928 0.00037 0.00000 0.03829 0.03865 4.51794 R17 2.04741 -0.00002 0.00000 -0.00161 -0.00161 2.04580 R18 2.05220 0.00008 0.00000 0.00160 0.00160 2.05380 R19 2.69455 -0.00011 0.00000 -0.01316 -0.01316 2.68139 R20 2.69069 -0.00006 0.00000 -0.00174 -0.00174 2.68896 A1 2.10440 0.00010 0.00000 0.00244 0.00224 2.10664 A2 2.12394 -0.00006 0.00000 -0.01121 -0.01111 2.11282 A3 2.05484 -0.00004 0.00000 0.00879 0.00888 2.06372 A4 2.11909 -0.00005 0.00000 -0.00101 -0.00178 2.11731 A5 2.12037 0.00002 0.00000 -0.00808 -0.00775 2.11262 A6 2.04355 0.00003 0.00000 0.00936 0.00969 2.05324 A7 2.05917 -0.00003 0.00000 0.00086 0.00099 2.06016 A8 2.11713 0.00005 0.00000 0.03375 0.03601 2.15313 A9 2.09132 0.00000 0.00000 -0.03125 -0.03384 2.05748 A10 2.05983 -0.00013 0.00000 -0.00416 -0.00374 2.05609 A11 2.08874 0.00032 0.00000 -0.01198 -0.01500 2.07374 A12 2.11897 -0.00017 0.00000 0.01920 0.02162 2.14059 A13 2.11888 -0.00002 0.00000 0.00060 -0.00023 2.11865 A14 2.04347 0.00002 0.00000 0.01008 0.01046 2.05393 A15 2.12068 -0.00001 0.00000 -0.01046 -0.01008 2.11059 A16 2.10430 0.00013 0.00000 0.00331 0.00308 2.10737 A17 2.05488 -0.00006 0.00000 0.00846 0.00857 2.06345 A18 2.12400 -0.00007 0.00000 -0.01175 -0.01164 2.11236 A19 1.59804 -0.00064 0.00000 -0.04347 -0.04432 1.55372 A20 2.16729 -0.00011 0.00000 -0.03124 -0.03169 2.13560 A21 2.11636 0.00011 0.00000 0.02867 0.02965 2.14601 A22 1.44435 0.00022 0.00000 0.02129 0.02105 1.46540 A23 1.96509 0.00064 0.00000 0.03005 0.03039 1.99548 A24 1.95274 -0.00005 0.00000 -0.00144 -0.00196 1.95078 A25 1.59685 -0.00037 0.00000 -0.03802 -0.03928 1.55757 A26 2.11993 -0.00023 0.00000 0.01478 0.01538 2.13531 A27 2.16087 0.00029 0.00000 0.00067 0.00080 2.16167 A28 1.96687 0.00055 0.00000 0.02316 0.02402 1.99089 A29 1.44144 0.00026 0.00000 0.03354 0.03380 1.47524 A30 1.95578 -0.00016 0.00000 -0.02033 -0.02096 1.93482 A31 1.27407 0.00070 0.00000 -0.02339 -0.02739 1.24668 A32 1.86674 -0.00012 0.00000 0.10829 0.10713 1.97387 A33 1.98802 -0.00027 0.00000 -0.13790 -0.14393 1.84410 A34 1.86498 -0.00004 0.00000 0.10405 0.10328 1.96826 A35 1.98876 -0.00035 0.00000 -0.13219 -0.13889 1.84988 A36 2.24262 0.00026 0.00000 0.05073 0.05590 2.29852 D1 0.02921 -0.00009 0.00000 -0.04290 -0.04291 -0.01370 D2 -3.13258 -0.00002 0.00000 -0.02624 -0.02641 3.12420 D3 -3.11779 -0.00008 0.00000 -0.03916 -0.03909 3.12631 D4 0.00361 -0.00001 0.00000 -0.02249 -0.02259 -0.01898 D5 0.00015 0.00001 0.00000 0.00161 0.00170 0.00185 D6 3.13642 0.00002 0.00000 0.00575 0.00586 -3.14091 D7 -3.13625 0.00000 0.00000 -0.00193 -0.00196 -3.13820 D8 0.00002 0.00001 0.00000 0.00221 0.00221 0.00223 D9 -0.02904 0.00008 0.00000 0.04026 0.04011 0.01107 D10 -2.98157 -0.00002 0.00000 0.02365 0.02351 -2.95806 D11 3.13189 0.00002 0.00000 0.02448 0.02434 -3.12696 D12 0.17936 -0.00009 0.00000 0.00787 0.00774 0.18710 D13 0.00096 0.00001 0.00000 0.00170 0.00179 0.00275 D14 -2.95425 -0.00008 0.00000 -0.01842 -0.01826 -2.97251 D15 2.95638 0.00012 0.00000 0.02529 0.02509 2.98147 D16 0.00117 0.00002 0.00000 0.00517 0.00504 0.00621 D17 2.15351 0.00024 0.00000 -0.04258 -0.04230 2.11121 D18 0.09524 -0.00010 0.00000 -0.04932 -0.04911 0.04612 D19 -2.69717 0.00028 0.00000 -0.02777 -0.02810 -2.72526 D20 -0.79559 0.00014 0.00000 -0.06308 -0.06257 -0.85816 D21 -2.85386 -0.00020 0.00000 -0.06982 -0.06939 -2.92325 D22 0.63692 0.00018 0.00000 -0.04827 -0.04838 0.58854 D23 0.02763 -0.00010 0.00000 -0.04203 -0.04201 -0.01438 D24 -3.13262 -0.00005 0.00000 -0.02892 -0.02874 3.12183 D25 2.97944 0.00006 0.00000 -0.02511 -0.02538 2.95407 D26 -0.18081 0.00011 0.00000 -0.01200 -0.01211 -0.19291 D27 0.79356 -0.00013 0.00000 0.06054 0.06092 0.85448 D28 -0.64286 0.00003 0.00000 0.06239 0.06233 -0.58052 D29 2.84923 0.00025 0.00000 0.07684 0.07676 2.92599 D30 -2.15517 -0.00024 0.00000 0.04244 0.04288 -2.11229 D31 2.69160 -0.00007 0.00000 0.04428 0.04429 2.73589 D32 -0.09950 0.00014 0.00000 0.05873 0.05872 -0.04078 D33 -0.02891 0.00009 0.00000 0.04134 0.04137 0.01246 D34 3.11822 0.00007 0.00000 0.03697 0.03703 -3.12793 D35 3.13216 0.00003 0.00000 0.02742 0.02745 -3.12357 D36 -0.00389 0.00002 0.00000 0.02306 0.02311 0.01922 D37 -0.88038 0.00012 0.00000 -0.07178 -0.07297 -0.95335 D38 -2.67685 -0.00004 0.00000 -0.15140 -0.15268 -2.82952 D39 1.02541 0.00004 0.00000 -0.20322 -0.19881 0.82659 D40 1.28845 0.00008 0.00000 -0.09857 -0.10042 1.18803 D41 -0.50802 -0.00008 0.00000 -0.17820 -0.18013 -0.68815 D42 -3.08896 0.00000 0.00000 -0.23002 -0.22626 2.96797 D43 -3.06203 0.00012 0.00000 -0.09104 -0.09245 3.12870 D44 1.42468 -0.00004 0.00000 -0.17067 -0.17216 1.25253 D45 -1.15625 0.00004 0.00000 -0.22249 -0.21829 -1.37454 D46 0.87941 0.00021 0.00000 0.08398 0.08597 0.96538 D47 2.67820 0.00025 0.00000 0.16921 0.17079 2.84899 D48 -1.02543 0.00019 0.00000 0.22278 0.21873 -0.80669 D49 3.06506 -0.00006 0.00000 0.08813 0.08997 -3.12816 D50 -1.41934 -0.00002 0.00000 0.17336 0.17478 -1.24455 D51 1.16022 -0.00008 0.00000 0.22692 0.22273 1.38295 D52 -1.28325 -0.00012 0.00000 0.07990 0.08230 -1.20095 D53 0.51554 -0.00007 0.00000 0.16512 0.16711 0.68265 D54 3.09510 -0.00013 0.00000 0.21869 0.21506 -2.97303 Item Value Threshold Converged? Maximum Force 0.002820 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.719795 0.001800 NO RMS Displacement 0.112858 0.001200 NO Predicted change in Energy=-5.836649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.885397 -0.722690 0.558715 2 6 0 1.816015 -1.423913 0.062112 3 6 0 0.651427 -0.746490 -0.462154 4 6 0 0.648743 0.741086 -0.462273 5 6 0 1.815080 1.417743 0.059914 6 6 0 2.885305 0.717081 0.556561 7 1 0 3.754680 -1.237391 0.965619 8 1 0 1.816959 -2.513237 0.046247 9 1 0 1.818834 2.507148 0.041496 10 1 0 3.755538 1.232842 0.960040 11 6 0 -0.515388 1.399992 -0.764566 12 6 0 -0.512422 -1.386582 -0.772618 13 16 0 -1.660154 0.007807 0.793992 14 1 0 -0.652676 -2.446946 -0.605393 15 1 0 -1.240421 -1.007584 -1.485054 16 1 0 -1.239229 1.006558 -1.472920 17 1 0 -0.651657 2.461121 -0.598774 18 8 0 -3.066667 0.002157 0.606768 19 8 0 -0.862143 0.013139 1.972080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371826 0.000000 3 C 2.456291 1.445691 0.000000 4 C 2.861412 2.514900 1.487578 0.000000 5 C 2.444552 2.841657 2.512081 1.445990 0.000000 6 C 1.439773 2.443710 2.858327 2.457806 1.372212 7 H 1.089101 2.146983 3.451043 3.949695 3.410584 8 H 2.147148 1.089440 2.176771 3.494845 3.931004 9 H 3.440484 3.931116 3.493231 2.177584 1.089567 10 H 2.177685 3.409746 3.946631 3.452097 2.147042 11 C 4.221633 3.754100 2.461766 1.371400 2.472077 12 C 3.709229 2.473820 1.364056 2.443684 3.738264 13 S 4.609883 3.830041 2.736836 2.728902 3.821524 14 H 4.104409 2.754377 2.147732 3.446408 4.633387 15 H 4.613083 3.450921 2.166468 2.769995 4.195858 16 H 4.912269 4.195000 2.769369 2.157851 3.442014 17 H 4.897671 4.649694 3.464889 2.160599 2.758133 18 O 5.996230 5.115750 3.940467 3.936132 5.112180 19 O 4.072235 3.589655 2.965370 2.956139 3.577264 6 7 8 9 10 6 C 0.000000 7 H 2.177867 0.000000 8 H 3.440456 2.495554 0.000000 9 H 2.146391 4.315447 5.020388 0.000000 10 H 1.089086 2.470239 4.315810 2.493673 0.000000 11 C 3.711665 5.308748 4.627161 2.706312 4.609014 12 C 4.211492 4.609976 2.714020 4.610713 5.298959 13 S 4.606587 5.558813 4.359484 4.349289 5.554998 14 H 4.886565 4.832793 2.555020 5.574036 5.951787 15 H 4.915718 5.568630 3.736234 4.903339 5.996466 16 H 4.605906 5.993405 4.902766 3.727865 5.560413 17 H 4.109327 5.961721 5.590559 2.552526 4.833418 18 O 5.994965 6.942335 5.521883 5.519296 6.941316 19 O 4.067259 4.887928 4.155598 4.139429 4.882097 11 12 13 14 15 11 C 0.000000 12 C 2.786587 0.000000 13 S 2.382807 2.390790 0.000000 14 H 3.852676 1.082592 2.999850 0.000000 15 H 2.615568 1.086825 2.530068 1.786340 0.000000 16 H 1.086509 2.597267 2.512682 3.608786 2.014179 17 H 1.082613 3.854144 2.995933 4.908071 3.628229 18 O 3.216135 3.217991 1.418930 3.646202 2.954736 19 O 3.087528 3.100789 1.422934 3.569210 3.624464 16 17 18 19 16 H 0.000000 17 H 1.795863 0.000000 18 O 2.945073 3.651316 0.000000 19 O 3.605150 3.556151 2.593091 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 -2.776100 0.714168 0.488374 2 6 0 -1.746549 1.421573 -0.078647 3 6 0 -0.619747 0.750825 -0.687281 4 6 0 -0.612509 -0.736714 -0.695475 5 6 0 -1.737044 -1.420015 -0.095969 6 6 0 -2.771737 -0.725565 0.478586 7 1 0 -3.616107 1.223808 0.958261 8 1 0 -1.751956 2.510954 -0.088631 9 1 0 -1.738740 -2.509320 -0.119852 10 1 0 -3.609769 -1.246353 0.939662 11 6 0 0.529431 -1.390071 -1.082560 12 6 0 0.517345 1.396481 -1.075611 13 16 0 1.776950 -0.001882 0.398789 14 1 0 0.665783 2.456459 -0.913069 15 1 0 1.194464 1.023605 -1.839588 16 1 0 1.200317 -0.990565 -1.838078 17 1 0 0.680308 -2.451553 -0.932413 18 8 0 3.166739 0.009553 0.112923 19 8 0 1.064005 -0.015931 1.630151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9918808 0.7304222 0.6833006 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 339.6786315665 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 -0.003806 0.015097 -0.001004 Ang= -1.79 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) = 0.737395785040E-02 A.U. after 18 cycles NFock= 17 Conv=0.88D-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 -0.013751025 -0.012013135 -0.006434157 2 6 0.016876555 0.006394701 0.008985350 3 6 -0.000038924 0.018273961 -0.003040868 4 6 -0.002477929 -0.011181991 -0.002926335 5 6 0.017420336 -0.006561025 0.008906720 6 6 -0.013901757 0.012194078 -0.006534311 7 1 -0.000028495 0.000057746 -0.000495557 8 1 -0.000011981 0.000302138 0.000309236 9 1 -0.000098511 -0.000325526 0.000356904 10 1 -0.000055813 -0.000059402 -0.000445948 11 6 0.003828770 0.000998588 -0.005127736 12 6 -0.002319958 -0.008349469 -0.006083902 13 16 0.002064465 -0.000178493 0.001254499 14 1 0.000532113 -0.000380706 0.001630415 15 1 -0.001025201 0.000417753 0.001602216 16 1 -0.001970964 0.001180570 0.000779306 17 1 0.001084536 -0.000764930 0.001620735 18 8 -0.001603374 0.000059426 0.000355971 19 8 -0.004522844 -0.000064283 0.005287461 ------------------------------------------------------------------- Cartesian Forces: Max 0.018273961 RMS 0.006357422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017843186 RMS 0.002971129 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04274 0.00459 0.00623 0.01137 0.01216 Eigenvalues --- 0.01336 0.01399 0.01596 0.01895 0.02347 Eigenvalues --- 0.02655 0.02731 0.02764 0.03059 0.03407 Eigenvalues --- 0.03734 0.03847 0.03999 0.04899 0.05497 Eigenvalues --- 0.05742 0.06199 0.06997 0.07905 0.09315 Eigenvalues --- 0.10546 0.10947 0.11242 0.11469 0.12621 Eigenvalues --- 0.15102 0.15545 0.16312 0.24129 0.26456 Eigenvalues --- 0.26501 0.27087 0.27705 0.27724 0.28096 Eigenvalues --- 0.29120 0.29591 0.40149 0.42246 0.45079 Eigenvalues --- 0.48067 0.49012 0.51818 0.56028 0.58664 Eigenvalues --- 0.69858 Eigenvectors required to have negative eigenvalues: R16 R13 D28 D31 D22 1 -0.55884 -0.54412 -0.24809 -0.24194 0.24040 D19 A31 A22 A29 A28 1 0.23558 0.15074 0.13430 0.12892 0.09561 RFO step: Lambda0=6.448344449D-04 Lambda=-5.84164956D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06177622 RMS(Int)= 0.00313352 Iteration 2 RMS(Cart)= 0.00303328 RMS(Int)= 0.00056992 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00056991 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59238 -0.01747 0.00000 -0.04134 -0.04125 2.55112 R2 2.72078 0.00358 0.00000 0.02274 0.02289 2.74367 R3 2.05810 -0.00024 0.00000 0.00117 0.00117 2.05927 R4 2.73196 0.00419 0.00000 0.02525 0.02518 2.75714 R5 2.05874 -0.00031 0.00000 0.00077 0.00077 2.05952 R6 2.81112 -0.00985 0.00000 -0.05211 -0.05269 2.75842 R7 2.57769 0.00632 0.00000 0.02277 0.02267 2.60036 R8 2.73252 0.00425 0.00000 0.02457 0.02449 2.75702 R9 2.59157 -0.00025 0.00000 0.00567 0.00534 2.59691 R10 2.59311 -0.01784 0.00000 -0.04223 -0.04216 2.55095 R11 2.05898 -0.00033 0.00000 0.00053 0.00053 2.05951 R12 2.05807 -0.00024 0.00000 0.00120 0.00120 2.05927 R13 4.50285 0.00454 0.00000 -0.03527 -0.03487 4.46798 R14 2.05320 0.00038 0.00000 0.00105 0.00105 2.05426 R15 2.04584 -0.00064 0.00000 0.00049 0.00049 2.04634 R16 4.51794 0.00386 0.00000 -0.04529 -0.04518 4.47276 R17 2.04580 0.00056 0.00000 0.00085 0.00085 2.04665 R18 2.05380 -0.00022 0.00000 -0.00045 -0.00045 2.05335 R19 2.68139 0.00154 0.00000 0.01000 0.01000 2.69139 R20 2.68896 0.00184 0.00000 0.00419 0.00419 2.69315 A1 2.10664 0.00106 0.00000 0.00028 0.00025 2.10689 A2 2.11282 -0.00059 0.00000 0.01147 0.01149 2.12431 A3 2.06372 -0.00047 0.00000 -0.01176 -0.01175 2.05197 A4 2.11731 -0.00008 0.00000 -0.00056 -0.00082 2.11650 A5 2.11262 -0.00008 0.00000 0.01056 0.01068 2.12330 A6 2.05324 0.00016 0.00000 -0.01003 -0.00991 2.04333 A7 2.06016 -0.00111 0.00000 -0.00063 -0.00057 2.05959 A8 2.15313 -0.00018 0.00000 -0.02562 -0.02478 2.12836 A9 2.05748 0.00130 0.00000 0.02533 0.02441 2.08189 A10 2.05609 -0.00060 0.00000 0.00401 0.00421 2.06030 A11 2.07374 -0.00010 0.00000 0.00756 0.00644 2.08018 A12 2.14059 0.00071 0.00000 -0.01179 -0.01087 2.12973 A13 2.11865 -0.00018 0.00000 -0.00206 -0.00234 2.11631 A14 2.05393 0.00015 0.00000 -0.01069 -0.01056 2.04337 A15 2.11059 0.00003 0.00000 0.01271 0.01284 2.12344 A16 2.10737 0.00092 0.00000 -0.00059 -0.00064 2.10674 A17 2.06345 -0.00040 0.00000 -0.01142 -0.01140 2.05205 A18 2.11236 -0.00052 0.00000 0.01201 0.01204 2.12440 A19 1.55372 0.00201 0.00000 0.02203 0.02183 1.57555 A20 2.13560 0.00058 0.00000 0.01583 0.01548 2.15108 A21 2.14601 -0.00053 0.00000 -0.01530 -0.01503 2.13098 A22 1.46540 -0.00089 0.00000 0.00094 0.00089 1.46630 A23 1.99548 -0.00150 0.00000 -0.00543 -0.00539 1.99009 A24 1.95078 0.00006 0.00000 -0.00538 -0.00540 1.94539 A25 1.55757 0.00023 0.00000 0.01707 0.01653 1.57410 A26 2.13531 0.00150 0.00000 -0.00417 -0.00406 2.13124 A27 2.16167 -0.00162 0.00000 -0.00963 -0.00965 2.15202 A28 1.99089 -0.00106 0.00000 -0.00306 -0.00276 1.98813 A29 1.47524 -0.00077 0.00000 -0.00768 -0.00743 1.46781 A30 1.93482 0.00045 0.00000 0.01025 0.01017 1.94498 A31 1.24668 -0.00250 0.00000 0.02270 0.02145 1.26813 A32 1.97387 0.00110 0.00000 -0.05037 -0.05049 1.92338 A33 1.84410 0.00262 0.00000 0.08861 0.08635 1.93044 A34 1.96826 0.00044 0.00000 -0.04772 -0.04758 1.92068 A35 1.84988 0.00328 0.00000 0.08710 0.08457 1.93444 A36 2.29852 -0.00389 0.00000 -0.05449 -0.05286 2.24566 D1 -0.01370 0.00038 0.00000 0.02072 0.02074 0.00704 D2 3.12420 0.00008 0.00000 0.01339 0.01334 3.13754 D3 3.12631 0.00047 0.00000 0.01864 0.01868 -3.13820 D4 -0.01898 0.00016 0.00000 0.01131 0.01128 -0.00770 D5 0.00185 -0.00003 0.00000 -0.00179 -0.00175 0.00009 D6 -3.14091 0.00005 0.00000 -0.00336 -0.00331 3.13896 D7 -3.13820 -0.00012 0.00000 0.00021 0.00020 -3.13800 D8 0.00223 -0.00003 0.00000 -0.00136 -0.00136 0.00087 D9 0.01107 -0.00032 0.00000 -0.01795 -0.01801 -0.00694 D10 -2.95806 -0.00054 0.00000 -0.01423 -0.01425 -2.97231 D11 -3.12696 -0.00003 0.00000 -0.01091 -0.01098 -3.13793 D12 0.18710 -0.00025 0.00000 -0.00718 -0.00721 0.17989 D13 0.00275 -0.00009 0.00000 -0.00271 -0.00267 0.00008 D14 -2.97251 -0.00023 0.00000 -0.00011 -0.00015 -2.97266 D15 2.98147 -0.00002 0.00000 -0.01120 -0.01119 2.97028 D16 0.00621 -0.00015 0.00000 -0.00860 -0.00867 -0.00246 D17 2.11121 -0.00049 0.00000 0.03252 0.03262 2.14383 D18 0.04612 0.00015 0.00000 0.02548 0.02556 0.07168 D19 -2.72526 -0.00110 0.00000 0.03574 0.03559 -2.68968 D20 -0.85816 -0.00049 0.00000 0.03863 0.03881 -0.81935 D21 -2.92325 0.00015 0.00000 0.03159 0.03175 -2.89150 D22 0.58854 -0.00110 0.00000 0.04186 0.04178 0.63032 D23 -0.01438 0.00045 0.00000 0.02124 0.02124 0.00686 D24 3.12183 0.00016 0.00000 0.01452 0.01460 3.13643 D25 2.95407 0.00050 0.00000 0.02058 0.02046 2.97453 D26 -0.19291 0.00021 0.00000 0.01387 0.01383 -0.17908 D27 0.85448 0.00045 0.00000 -0.03116 -0.03092 0.82356 D28 -0.58052 0.00027 0.00000 -0.04478 -0.04481 -0.62533 D29 2.92599 -0.00012 0.00000 -0.02694 -0.02693 2.89906 D30 -2.11229 0.00045 0.00000 -0.03014 -0.02990 -2.14219 D31 2.73589 0.00027 0.00000 -0.04376 -0.04379 2.69210 D32 -0.04078 -0.00012 0.00000 -0.02592 -0.02591 -0.06669 D33 0.01246 -0.00038 0.00000 -0.01960 -0.01959 -0.00713 D34 -3.12793 -0.00047 0.00000 -0.01797 -0.01795 3.13730 D35 -3.12357 -0.00009 0.00000 -0.01259 -0.01258 -3.13615 D36 0.01922 -0.00018 0.00000 -0.01096 -0.01093 0.00828 D37 -0.95335 0.00002 0.00000 0.03684 0.03646 -0.91689 D38 -2.82952 0.00063 0.00000 0.07103 0.07078 -2.75874 D39 0.82659 0.00227 0.00000 0.11035 0.11182 0.93841 D40 1.18803 0.00041 0.00000 0.04973 0.04918 1.23721 D41 -0.68815 0.00102 0.00000 0.08392 0.08350 -0.60465 D42 2.96797 0.00266 0.00000 0.12323 0.12454 3.09251 D43 3.12870 -0.00001 0.00000 0.04390 0.04333 -3.11116 D44 1.25253 0.00060 0.00000 0.07809 0.07765 1.33018 D45 -1.37454 0.00224 0.00000 0.11741 0.11868 -1.25586 D46 0.96538 -0.00231 0.00000 -0.05161 -0.05075 0.91464 D47 2.84899 -0.00202 0.00000 -0.08941 -0.08896 2.76003 D48 -0.80669 -0.00365 0.00000 -0.12748 -0.12875 -0.93544 D49 -3.12816 -0.00080 0.00000 -0.04807 -0.04725 3.10778 D50 -1.24455 -0.00051 0.00000 -0.08586 -0.08546 -1.33002 D51 1.38295 -0.00214 0.00000 -0.12393 -0.12525 1.25770 D52 -1.20095 -0.00071 0.00000 -0.04040 -0.03953 -1.24048 D53 0.68265 -0.00042 0.00000 -0.07820 -0.07774 0.60491 D54 -2.97303 -0.00205 0.00000 -0.11627 -0.11752 -3.09055 Item Value Threshold Converged? Maximum Force 0.017843 0.000450 NO RMS Force 0.002971 0.000300 NO Maximum Displacement 0.399360 0.001800 NO RMS Displacement 0.061919 0.001200 NO Predicted change in Energy=-3.124040D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.906541 -0.727357 0.516040 2 6 0 1.837411 -1.415422 0.062150 3 6 0 0.655697 -0.728430 -0.448066 4 6 0 0.657259 0.731262 -0.446262 5 6 0 1.839984 1.415348 0.065332 6 6 0 2.907896 0.724529 0.517626 7 1 0 3.794057 -1.232947 0.895752 8 1 0 1.821395 -2.505092 0.050516 9 1 0 1.826208 2.505057 0.054768 10 1 0 3.796649 1.227707 0.897654 11 6 0 -0.507675 1.402989 -0.729483 12 6 0 -0.511805 -1.399899 -0.730182 13 16 0 -1.690611 0.005048 0.766038 14 1 0 -0.631662 -2.456853 -0.526567 15 1 0 -1.240693 -1.050133 -1.456170 16 1 0 -1.236814 1.051788 -1.455244 17 1 0 -0.624847 2.460907 -0.530241 18 8 0 -3.078294 0.004567 0.445494 19 8 0 -1.073475 0.008773 2.050634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349996 0.000000 3 C 2.448633 1.459016 0.000000 4 C 2.848310 2.501899 1.459694 0.000000 5 C 2.435543 2.830773 2.502377 1.458951 0.000000 6 C 1.451888 2.435731 2.848868 2.448365 1.349902 7 H 1.089719 2.134632 3.451042 3.936829 3.394329 8 H 2.134150 1.089850 2.182651 3.475052 3.920512 9 H 3.439244 3.920503 3.475396 2.182618 1.089848 10 H 2.181788 3.394527 3.937387 3.450846 2.134598 11 C 4.212669 3.750941 2.444499 1.374228 2.478585 12 C 3.700064 2.479284 1.376053 2.447278 3.753581 13 S 4.661837 3.867834 2.741751 2.740357 3.865881 14 H 4.073950 2.743627 2.156595 3.439745 4.631772 15 H 4.603623 3.451588 2.171649 2.792043 4.228963 16 H 4.921251 4.223798 2.786607 2.169860 3.451233 17 H 4.871389 4.630288 3.437791 2.154650 2.742862 18 O 6.029837 5.131031 3.908762 3.908666 5.130719 19 O 4.328671 3.802060 3.126821 3.122807 3.795802 6 7 8 9 10 6 C 0.000000 7 H 2.181737 0.000000 8 H 3.439350 2.494829 0.000000 9 H 2.134143 4.307246 5.010154 0.000000 10 H 1.089721 2.460657 4.307327 2.494939 0.000000 11 C 3.698880 5.300420 4.615849 2.697520 4.604944 12 C 4.214804 4.605647 2.697177 4.618564 5.302542 13 S 4.661076 5.624148 4.375724 4.373096 5.623366 14 H 4.872371 4.807071 2.520484 5.567731 5.934166 15 H 4.925046 5.560006 3.709904 4.932361 6.008648 16 H 4.601949 6.004737 4.926596 3.711365 5.559031 17 H 4.073488 5.933357 5.566194 2.520288 4.807212 18 O 6.029760 6.997384 5.519180 5.518990 6.997525 19 O 4.325937 5.154463 4.324380 4.315446 5.151046 11 12 13 14 15 11 C 0.000000 12 C 2.802891 0.000000 13 S 2.364352 2.366883 0.000000 14 H 3.867160 1.083040 2.975426 0.000000 15 H 2.661427 1.086587 2.500808 1.792747 0.000000 16 H 1.087067 2.657465 2.497137 3.679567 2.101925 17 H 1.082874 3.867632 2.974464 4.917766 3.682935 18 O 3.153448 3.153031 1.424223 3.604094 2.847015 19 O 3.161174 3.167455 1.425152 3.593950 3.667004 16 17 18 19 16 H 0.000000 17 H 1.793251 0.000000 18 O 2.846142 3.606253 0.000000 19 O 3.661385 3.588195 2.568227 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 -2.813971 0.723700 0.463163 2 6 0 -1.781508 1.415621 -0.063859 3 6 0 -0.638946 0.732946 -0.661553 4 6 0 -0.638364 -0.726740 -0.666361 5 6 0 -1.779945 -1.415135 -0.073533 6 6 0 -2.813207 -0.728179 0.458159 7 1 0 -3.672319 1.226063 0.908535 8 1 0 -1.767877 2.505358 -0.071607 9 1 0 -1.765471 -2.504761 -0.090086 10 1 0 -3.671379 -1.234576 0.899290 11 6 0 0.503897 -1.395198 -1.036372 12 6 0 0.504106 1.407668 -1.024463 13 16 0 1.790213 -0.001972 0.375886 14 1 0 0.636953 2.463899 -0.825207 15 1 0 1.178925 1.062411 -1.802979 16 1 0 1.178018 -1.039496 -1.811453 17 1 0 0.636661 -2.453799 -0.851020 18 8 0 3.151004 0.002317 -0.044401 19 8 0 1.267834 -0.012522 1.701808 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0036289 0.7143419 0.6678089 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 338.6443063021 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000571 -0.008218 0.000658 Ang= 0.95 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) = 0.457295520209E-02 A.U. after 17 cycles NFock= 16 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 0.004328394 0.004109238 0.001848171 2 6 -0.005713266 -0.002046435 -0.001756618 3 6 0.000086499 -0.002367881 -0.000777401 4 6 0.001401319 0.001111308 -0.000830097 5 6 -0.005627905 0.002099393 -0.001859280 6 6 0.004408369 -0.004180720 0.001809176 7 1 0.000178001 0.000051081 -0.000171946 8 1 -0.000155026 -0.000074339 0.000123503 9 1 -0.000185442 0.000077203 0.000177181 10 1 0.000165432 -0.000055534 -0.000138802 11 6 0.000162931 0.000519581 -0.001704832 12 6 0.001769339 0.000508792 -0.000999959 13 16 0.000682988 -0.000067940 0.000367716 14 1 0.000770185 0.000297469 0.001099981 15 1 -0.000700541 -0.000231409 0.000648319 16 1 -0.000660139 0.000444374 0.000615197 17 1 0.000557326 -0.000163901 0.001228352 18 8 -0.000103782 0.000015661 -0.000640995 19 8 -0.001364682 -0.000045942 0.000962335 ------------------------------------------------------------------- Cartesian Forces: Max 0.005713266 RMS 0.001807084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005513931 RMS 0.000868901 Search for a saddle point. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04164 0.00162 0.00477 0.01135 0.01217 Eigenvalues --- 0.01349 0.01399 0.01610 0.01902 0.02347 Eigenvalues --- 0.02669 0.02728 0.02791 0.03059 0.03416 Eigenvalues --- 0.03786 0.03851 0.04008 0.04915 0.05510 Eigenvalues --- 0.05770 0.06210 0.07039 0.07843 0.09847 Eigenvalues --- 0.10742 0.10946 0.11263 0.11545 0.12724 Eigenvalues --- 0.15112 0.15545 0.16299 0.25146 0.26457 Eigenvalues --- 0.26702 0.27093 0.27707 0.27747 0.28096 Eigenvalues --- 0.29126 0.29621 0.40405 0.42835 0.45079 Eigenvalues --- 0.48082 0.49270 0.51813 0.56132 0.58685 Eigenvalues --- 0.70210 Eigenvectors required to have negative eigenvalues: R16 R13 D28 D31 D22 1 0.55910 0.54142 0.25197 0.24076 -0.23869 D19 A31 A22 A29 A28 1 -0.23087 -0.15032 -0.13135 -0.12604 -0.09213 RFO step: Lambda0=5.975913158D-06 Lambda=-3.13570917D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10880694 RMS(Int)= 0.00770010 Iteration 2 RMS(Cart)= 0.00799435 RMS(Int)= 0.00112006 Iteration 3 RMS(Cart)= 0.00002831 RMS(Int)= 0.00111981 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00111981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55112 0.00541 0.00000 0.05475 0.05487 2.60599 R2 2.74367 -0.00164 0.00000 -0.03974 -0.03949 2.70418 R3 2.05927 0.00006 0.00000 -0.00165 -0.00165 2.05762 R4 2.75714 -0.00128 0.00000 -0.02747 -0.02759 2.72955 R5 2.05952 0.00008 0.00000 -0.00064 -0.00064 2.05888 R6 2.75842 0.00117 0.00000 0.02873 0.02737 2.78579 R7 2.60036 -0.00164 0.00000 -0.01459 -0.01506 2.58531 R8 2.75702 -0.00120 0.00000 -0.02728 -0.02740 2.72962 R9 2.59691 0.00021 0.00000 0.00077 0.00012 2.59703 R10 2.55095 0.00551 0.00000 0.05555 0.05568 2.60663 R11 2.05951 0.00008 0.00000 -0.00063 -0.00063 2.05888 R12 2.05927 0.00006 0.00000 -0.00169 -0.00169 2.05758 R13 4.46798 0.00063 0.00000 0.04330 0.04386 4.51184 R14 2.05426 -0.00011 0.00000 -0.00596 -0.00596 2.04830 R15 2.04634 0.00001 0.00000 0.00365 0.00365 2.04998 R16 4.47276 0.00052 0.00000 0.02483 0.02559 4.49835 R17 2.04665 -0.00017 0.00000 0.00148 0.00148 2.04813 R18 2.05335 -0.00004 0.00000 -0.00124 -0.00124 2.05212 R19 2.69139 0.00025 0.00000 0.00669 0.00669 2.69808 R20 2.69315 0.00028 0.00000 -0.00337 -0.00337 2.68977 A1 2.10689 -0.00044 0.00000 -0.00581 -0.00613 2.10077 A2 2.12431 0.00031 0.00000 -0.01155 -0.01139 2.11292 A3 2.05197 0.00013 0.00000 0.01735 0.01751 2.06949 A4 2.11650 0.00003 0.00000 0.00720 0.00645 2.12295 A5 2.12330 0.00008 0.00000 -0.01720 -0.01691 2.10639 A6 2.04333 -0.00011 0.00000 0.00981 0.01009 2.05342 A7 2.05959 0.00047 0.00000 -0.00113 -0.00117 2.05842 A8 2.12836 -0.00034 0.00000 -0.01892 -0.01726 2.11109 A9 2.08189 -0.00016 0.00000 0.01533 0.01322 2.09510 A10 2.06030 0.00037 0.00000 -0.00329 -0.00336 2.05694 A11 2.08018 -0.00020 0.00000 0.02039 0.01787 2.09805 A12 2.12973 -0.00020 0.00000 -0.02359 -0.02187 2.10785 A13 2.11631 0.00001 0.00000 0.00772 0.00701 2.12332 A14 2.04337 -0.00011 0.00000 0.00961 0.00991 2.05329 A15 2.12344 0.00010 0.00000 -0.01748 -0.01717 2.10627 A16 2.10674 -0.00043 0.00000 -0.00530 -0.00561 2.10113 A17 2.05205 0.00012 0.00000 0.01713 0.01727 2.06932 A18 2.12440 0.00031 0.00000 -0.01184 -0.01169 2.11270 A19 1.57555 0.00050 0.00000 0.05412 0.05274 1.62829 A20 2.15108 0.00005 0.00000 0.03205 0.03234 2.18343 A21 2.13098 -0.00008 0.00000 -0.03215 -0.03153 2.09945 A22 1.46630 -0.00054 0.00000 -0.05268 -0.05324 1.41306 A23 1.99009 -0.00046 0.00000 -0.05174 -0.05049 1.93959 A24 1.94539 0.00019 0.00000 0.01889 0.01670 1.96209 A25 1.57410 0.00092 0.00000 0.05826 0.05743 1.63154 A26 2.13124 -0.00043 0.00000 -0.02986 -0.02932 2.10192 A27 2.15202 0.00021 0.00000 0.02129 0.02196 2.17398 A28 1.98813 -0.00049 0.00000 -0.04072 -0.03959 1.94854 A29 1.46781 -0.00076 0.00000 -0.06415 -0.06465 1.40316 A30 1.94498 0.00032 0.00000 0.02469 0.02263 1.96762 A31 1.26813 -0.00029 0.00000 0.01738 0.01352 1.28165 A32 1.92338 -0.00017 0.00000 -0.09905 -0.09984 1.82354 A33 1.93044 0.00066 0.00000 0.10965 0.10619 2.03663 A34 1.92068 0.00005 0.00000 -0.09702 -0.09784 1.82284 A35 1.93444 0.00042 0.00000 0.10283 0.09911 2.03355 A36 2.24566 -0.00052 0.00000 -0.01707 -0.01360 2.23206 D1 0.00704 0.00030 0.00000 0.05137 0.05133 0.05837 D2 3.13754 0.00015 0.00000 0.03029 0.03047 -3.11518 D3 -3.13820 0.00027 0.00000 0.04931 0.04922 -3.08898 D4 -0.00770 0.00012 0.00000 0.02823 0.02836 0.02066 D5 0.00009 0.00000 0.00000 0.00042 0.00039 0.00049 D6 3.13896 -0.00004 0.00000 -0.00487 -0.00496 3.13400 D7 -3.13800 0.00002 0.00000 0.00245 0.00250 -3.13549 D8 0.00087 -0.00002 0.00000 -0.00284 -0.00285 -0.00198 D9 -0.00694 -0.00028 0.00000 -0.05067 -0.05074 -0.05769 D10 -2.97231 -0.00004 0.00000 -0.02138 -0.02119 -2.99350 D11 -3.13793 -0.00014 0.00000 -0.03035 -0.03032 3.11493 D12 0.17989 0.00010 0.00000 -0.00107 -0.00077 0.17912 D13 0.00008 -0.00001 0.00000 0.00084 0.00081 0.00090 D14 -2.97266 0.00027 0.00000 0.04501 0.04559 -2.92707 D15 2.97028 -0.00027 0.00000 -0.03116 -0.03161 2.93867 D16 -0.00246 0.00001 0.00000 0.01302 0.01316 0.01070 D17 2.14383 0.00006 0.00000 0.02189 0.02229 2.16612 D18 0.07168 0.00015 0.00000 0.04059 0.04083 0.11252 D19 -2.68968 -0.00027 0.00000 -0.01812 -0.01838 -2.70806 D20 -0.81935 0.00025 0.00000 0.05321 0.05395 -0.76541 D21 -2.89150 0.00034 0.00000 0.07191 0.07249 -2.81901 D22 0.63032 -0.00008 0.00000 0.01320 0.01328 0.64360 D23 0.00686 0.00030 0.00000 0.04958 0.04968 0.05654 D24 3.13643 0.00019 0.00000 0.03510 0.03504 -3.11171 D25 2.97453 0.00001 0.00000 0.00865 0.00872 2.98325 D26 -0.17908 -0.00010 0.00000 -0.00584 -0.00592 -0.18500 D27 0.82356 -0.00028 0.00000 -0.07380 -0.07462 0.74893 D28 -0.62533 0.00003 0.00000 -0.04398 -0.04408 -0.66941 D29 2.89906 -0.00051 0.00000 -0.10992 -0.11056 2.78850 D30 -2.14219 -0.00005 0.00000 -0.03007 -0.03054 -2.17274 D31 2.69210 0.00027 0.00000 -0.00024 0.00000 2.69211 D32 -0.06669 -0.00028 0.00000 -0.06619 -0.06648 -0.13317 D33 -0.00713 -0.00030 0.00000 -0.05154 -0.05152 -0.05865 D34 3.13730 -0.00026 0.00000 -0.04607 -0.04608 3.09122 D35 -3.13615 -0.00018 0.00000 -0.03658 -0.03663 3.11041 D36 0.00828 -0.00014 0.00000 -0.03111 -0.03119 -0.02291 D37 -0.91689 0.00054 0.00000 0.08645 0.08579 -0.83109 D38 -2.75874 0.00053 0.00000 0.16495 0.16376 -2.59498 D39 0.93841 0.00077 0.00000 0.18012 0.18217 1.12058 D40 1.23721 0.00056 0.00000 0.11546 0.11395 1.35116 D41 -0.60465 0.00055 0.00000 0.19395 0.19191 -0.41273 D42 3.09251 0.00079 0.00000 0.20913 0.21032 -2.98035 D43 -3.11116 0.00051 0.00000 0.11017 0.11021 -3.00095 D44 1.33018 0.00050 0.00000 0.18866 0.18817 1.51835 D45 -1.25586 0.00073 0.00000 0.20384 0.20658 -1.04927 D46 0.91464 -0.00011 0.00000 -0.07675 -0.07624 0.83840 D47 2.76003 -0.00039 0.00000 -0.15789 -0.15682 2.60320 D48 -0.93544 -0.00066 0.00000 -0.17958 -0.18168 -1.11712 D49 3.10778 -0.00025 0.00000 -0.09199 -0.09201 3.01577 D50 -1.33002 -0.00053 0.00000 -0.17313 -0.17259 -1.50261 D51 1.25770 -0.00080 0.00000 -0.19482 -0.19744 1.06026 D52 -1.24048 -0.00026 0.00000 -0.09524 -0.09369 -1.33417 D53 0.60491 -0.00054 0.00000 -0.17637 -0.17427 0.43064 D54 -3.09055 -0.00080 0.00000 -0.19806 -0.19913 2.99350 Item Value Threshold Converged? Maximum Force 0.005514 0.000450 NO RMS Force 0.000869 0.000300 NO Maximum Displacement 0.687766 0.001800 NO RMS Displacement 0.108913 0.001200 NO Predicted change in Energy=-2.521805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.966892 -0.717347 0.460931 2 6 0 1.846016 -1.413755 0.060456 3 6 0 0.673562 -0.737164 -0.443436 4 6 0 0.676431 0.736993 -0.450613 5 6 0 1.852921 1.412011 0.046048 6 6 0 2.970506 0.713617 0.453367 7 1 0 3.863120 -1.238630 0.793533 8 1 0 1.828940 -2.502802 0.087351 9 1 0 1.840275 2.501272 0.065796 10 1 0 3.868775 1.233700 0.782261 11 6 0 -0.488812 1.429662 -0.676654 12 6 0 -0.488639 -1.420918 -0.674585 13 16 0 -1.775177 -0.000650 0.737537 14 1 0 -0.580217 -2.461417 -0.385364 15 1 0 -1.255534 -1.111940 -1.378613 16 1 0 -1.258980 1.140359 -1.382354 17 1 0 -0.577575 2.466210 -0.369262 18 8 0 -3.077860 -0.002855 0.153146 19 8 0 -1.437425 -0.004504 2.120244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379031 0.000000 3 C 2.465286 1.444414 0.000000 4 C 2.862207 2.500968 1.474178 0.000000 5 C 2.438693 2.825811 2.499886 1.444454 0.000000 6 C 1.430989 2.438149 2.860939 2.465869 1.379370 7 H 1.088846 2.153318 3.457578 3.950440 3.409624 8 H 2.149964 1.089512 2.175801 3.480511 3.915104 9 H 3.432915 3.915035 3.479656 2.175750 1.089514 10 H 2.173299 3.409043 3.949180 3.457998 2.153479 11 C 4.224410 3.752303 2.469947 1.374291 2.450780 12 C 3.704740 2.447642 1.368086 2.462546 3.745357 13 S 4.803892 3.945674 2.816642 2.822446 3.954346 14 H 4.042273 2.680104 2.132694 3.437041 4.594531 15 H 4.622608 3.432437 2.176333 2.830588 4.249997 16 H 4.970590 4.271557 2.853310 2.185557 3.434829 17 H 4.836063 4.594843 3.439833 2.137601 2.681628 18 O 6.094609 5.122869 3.868887 3.873836 5.130878 19 O 4.760197 4.124282 3.400811 3.409914 4.139466 6 7 8 9 10 6 C 0.000000 7 H 2.173417 0.000000 8 H 3.432563 2.496940 0.000000 9 H 2.150196 4.313743 5.004133 0.000000 10 H 1.088827 2.472362 4.313382 2.496973 0.000000 11 C 3.708983 5.312302 4.628169 2.669125 4.599500 12 C 4.218317 4.596347 2.668743 4.621210 5.306265 13 S 4.807540 5.772879 4.435444 4.447734 5.777526 14 H 4.836522 4.756916 2.455445 5.539911 5.900064 15 H 4.954617 5.561914 3.687482 4.972490 6.035722 16 H 4.630392 6.052271 4.996789 3.681658 5.566699 17 H 4.041928 5.898959 5.539936 2.456930 4.755535 18 O 6.098049 7.079156 5.507336 5.519632 7.083826 19 O 4.766974 5.601697 4.587296 4.609012 5.610624 11 12 13 14 15 11 C 0.000000 12 C 2.850581 0.000000 13 S 2.387564 2.380427 0.000000 14 H 3.903037 1.083824 2.957061 0.000000 15 H 2.745970 1.085933 2.446034 1.806567 0.000000 16 H 1.083913 2.766677 2.462173 3.798355 2.252305 17 H 1.084804 3.900115 2.957135 4.927654 3.779097 18 O 3.073083 3.065960 1.427761 3.545806 2.626257 19 O 3.283191 3.273759 1.423366 3.612381 3.674439 16 17 18 19 16 H 0.000000 17 H 1.802373 0.000000 18 O 2.640648 3.552550 0.000000 19 O 3.689275 3.611289 2.561348 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 -2.903841 0.723286 0.439451 2 6 0 -1.816505 1.413895 -0.052978 3 6 0 -0.686325 0.730410 -0.637676 4 6 0 -0.690464 -0.743735 -0.628744 5 6 0 -1.825890 -1.411852 -0.036397 6 6 0 -2.908732 -0.707671 0.447589 7 1 0 -3.771772 1.249276 0.833934 8 1 0 -1.796884 2.503143 -0.039191 9 1 0 -1.812312 -2.500855 -0.005949 10 1 0 -3.779495 -1.223023 0.849742 11 6 0 0.453753 -1.440314 -0.935696 12 6 0 0.455150 1.410122 -0.964306 13 16 0 1.845142 0.003345 0.360584 14 1 0 0.569079 2.453534 -0.694145 15 1 0 1.165845 1.092623 -1.721510 16 1 0 1.167879 -1.159590 -1.701258 17 1 0 0.565236 -2.473631 -0.624846 18 8 0 3.099355 -0.002415 -0.321632 19 8 0 1.614053 0.022433 1.764936 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0044490 0.6820052 0.6366001 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 336.3469086565 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 0.007688 -0.014742 0.000528 Ang= 1.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.638613792285E-02 A.U. after 19 cycles NFock= 18 Conv=0.27D-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 -0.019132134 -0.018425873 -0.006964489 2 6 0.025501960 0.008418072 0.007590005 3 6 -0.001939872 0.013545955 0.001025280 4 6 -0.007023983 -0.009708826 0.001328992 5 6 0.025054241 -0.008606895 0.007971668 6 6 -0.019287185 0.018630737 -0.007033548 7 1 -0.000566026 -0.000266191 0.000302385 8 1 0.000485429 0.000280351 -0.000045626 9 1 0.000580218 -0.000290693 -0.000196803 10 1 -0.000533412 0.000286821 0.000197828 11 6 0.000334730 -0.001009608 0.001778593 12 6 -0.005086962 -0.001666273 -0.000529850 13 16 -0.000576103 0.000296754 0.001291211 14 1 -0.000971656 -0.001036123 -0.001626704 15 1 0.000742897 -0.000882755 -0.001178200 16 1 0.000663211 -0.000334168 -0.001012592 17 1 -0.000253945 0.000684474 -0.002137817 18 8 0.000400476 0.000040577 0.000168232 19 8 0.001608117 0.000043664 -0.000928566 ------------------------------------------------------------------- Cartesian Forces: Max 0.025501960 RMS 0.007785665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023820471 RMS 0.003577971 Search for a saddle point. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03648 0.00332 0.00629 0.01080 0.01216 Eigenvalues --- 0.01337 0.01389 0.01413 0.01906 0.02332 Eigenvalues --- 0.02377 0.02711 0.02732 0.03060 0.03440 Eigenvalues --- 0.03852 0.03896 0.04023 0.04928 0.05517 Eigenvalues --- 0.05746 0.06238 0.07080 0.07621 0.10301 Eigenvalues --- 0.10844 0.10946 0.11284 0.11615 0.12651 Eigenvalues --- 0.15105 0.15541 0.16122 0.26111 0.26449 Eigenvalues --- 0.27089 0.27620 0.27709 0.28092 0.28736 Eigenvalues --- 0.29145 0.29906 0.40694 0.43749 0.45080 Eigenvalues --- 0.48099 0.49889 0.51756 0.56349 0.58715 Eigenvalues --- 0.71126 Eigenvectors required to have negative eigenvalues: R16 R13 D28 D31 D22 1 0.54327 0.52775 0.24375 0.24187 -0.24041 D19 A31 A22 A29 A23 1 -0.23559 -0.15191 -0.14015 -0.13490 -0.10720 RFO step: Lambda0=1.513421996D-04 Lambda=-4.33078886D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03339584 RMS(Int)= 0.00068902 Iteration 2 RMS(Cart)= 0.00070832 RMS(Int)= 0.00014731 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00014731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60599 -0.02355 0.00000 -0.04891 -0.04890 2.55709 R2 2.70418 0.00758 0.00000 0.03246 0.03248 2.73666 R3 2.05762 -0.00025 0.00000 0.00127 0.00127 2.05889 R4 2.72955 0.00655 0.00000 0.02672 0.02672 2.75626 R5 2.05888 -0.00029 0.00000 0.00085 0.00085 2.05973 R6 2.78579 -0.00756 0.00000 -0.03149 -0.03164 2.75416 R7 2.58531 0.00564 0.00000 0.01277 0.01270 2.59801 R8 2.72962 0.00619 0.00000 0.02704 0.02703 2.75665 R9 2.59703 -0.00063 0.00000 0.00299 0.00293 2.59996 R10 2.60663 -0.02382 0.00000 -0.04931 -0.04931 2.55733 R11 2.05888 -0.00030 0.00000 0.00089 0.00089 2.05977 R12 2.05758 -0.00024 0.00000 0.00131 0.00131 2.05889 R13 4.51184 -0.00051 0.00000 -0.04149 -0.04142 4.47042 R14 2.04830 0.00028 0.00000 0.00285 0.00285 2.05115 R15 2.04998 0.00007 0.00000 -0.00038 -0.00038 2.04961 R16 4.49835 -0.00016 0.00000 -0.03468 -0.03459 4.46376 R17 2.04813 0.00064 0.00000 0.00102 0.00102 2.04915 R18 2.05212 -0.00001 0.00000 0.00014 0.00014 2.05226 R19 2.69808 -0.00043 0.00000 -0.00167 -0.00167 2.69641 R20 2.68977 -0.00052 0.00000 0.00096 0.00096 2.69073 A1 2.10077 0.00156 0.00000 0.00281 0.00279 2.10356 A2 2.11292 -0.00123 0.00000 0.00960 0.00961 2.12253 A3 2.06949 -0.00032 0.00000 -0.01241 -0.01240 2.05709 A4 2.12295 0.00002 0.00000 -0.00240 -0.00246 2.12049 A5 2.10639 -0.00046 0.00000 0.01175 0.01177 2.11816 A6 2.05342 0.00044 0.00000 -0.00912 -0.00911 2.04431 A7 2.05842 -0.00170 0.00000 0.00049 0.00045 2.05888 A8 2.11109 0.00110 0.00000 0.00145 0.00155 2.11265 A9 2.09510 0.00075 0.00000 0.00062 0.00045 2.09556 A10 2.05694 -0.00152 0.00000 0.00017 0.00013 2.05707 A11 2.09805 0.00138 0.00000 0.00136 0.00119 2.09924 A12 2.10785 0.00033 0.00000 0.00111 0.00122 2.10908 A13 2.12332 0.00013 0.00000 -0.00214 -0.00221 2.12111 A14 2.05329 0.00042 0.00000 -0.00905 -0.00903 2.04426 A15 2.10627 -0.00055 0.00000 0.01135 0.01137 2.11764 A16 2.10113 0.00157 0.00000 0.00273 0.00271 2.10383 A17 2.06932 -0.00031 0.00000 -0.01237 -0.01236 2.05697 A18 2.11270 -0.00126 0.00000 0.00965 0.00966 2.12237 A19 1.62829 -0.00118 0.00000 -0.02231 -0.02234 1.60595 A20 2.18343 -0.00006 0.00000 -0.01103 -0.01097 2.17246 A21 2.09945 0.00011 0.00000 0.00716 0.00719 2.10664 A22 1.41306 0.00122 0.00000 0.02700 0.02682 1.43988 A23 1.93959 0.00106 0.00000 0.02824 0.02836 1.96796 A24 1.96209 -0.00033 0.00000 -0.00572 -0.00637 1.95571 A25 1.63154 -0.00250 0.00000 -0.02683 -0.02682 1.60472 A26 2.10192 0.00111 0.00000 0.00780 0.00786 2.10978 A27 2.17398 -0.00036 0.00000 -0.00407 -0.00389 2.17009 A28 1.94854 0.00108 0.00000 0.02417 0.02429 1.97283 A29 1.40316 0.00213 0.00000 0.03655 0.03639 1.43955 A30 1.96762 -0.00093 0.00000 -0.01330 -0.01402 1.95360 A31 1.28165 0.00003 0.00000 0.00731 0.00710 1.28875 A32 1.82354 0.00011 0.00000 0.02654 0.02636 1.84990 A33 2.03663 -0.00072 0.00000 -0.03125 -0.03137 2.00526 A34 1.82284 -0.00049 0.00000 0.02363 0.02342 1.84626 A35 2.03355 -0.00004 0.00000 -0.02638 -0.02652 2.00703 A36 2.23206 0.00074 0.00000 0.00414 0.00439 2.23645 D1 0.05837 -0.00061 0.00000 -0.01758 -0.01757 0.04080 D2 -3.11518 -0.00031 0.00000 -0.00912 -0.00907 -3.12425 D3 -3.08898 -0.00056 0.00000 -0.01626 -0.01627 -3.10525 D4 0.02066 -0.00025 0.00000 -0.00781 -0.00777 0.01289 D5 0.00049 0.00001 0.00000 0.00168 0.00168 0.00217 D6 3.13400 0.00011 0.00000 0.00370 0.00367 3.13767 D7 -3.13549 -0.00004 0.00000 0.00033 0.00036 -3.13514 D8 -0.00198 0.00006 0.00000 0.00234 0.00234 0.00037 D9 -0.05769 0.00066 0.00000 0.01487 0.01484 -0.04284 D10 -2.99350 -0.00029 0.00000 0.00082 0.00085 -2.99265 D11 3.11493 0.00038 0.00000 0.00630 0.00632 3.12125 D12 0.17912 -0.00057 0.00000 -0.00775 -0.00767 0.17144 D13 0.00090 0.00006 0.00000 0.00307 0.00307 0.00397 D14 -2.92707 -0.00094 0.00000 -0.01075 -0.01073 -2.93780 D15 2.93867 0.00105 0.00000 0.01709 0.01706 2.95573 D16 0.01070 0.00005 0.00000 0.00327 0.00326 0.01396 D17 2.16612 -0.00016 0.00000 -0.00350 -0.00337 2.16275 D18 0.11252 -0.00015 0.00000 -0.01726 -0.01722 0.09529 D19 -2.70806 0.00074 0.00000 0.02267 0.02260 -2.68546 D20 -0.76541 -0.00085 0.00000 -0.01783 -0.01766 -0.78307 D21 -2.81901 -0.00085 0.00000 -0.03159 -0.03151 -2.85052 D22 0.64360 0.00005 0.00000 0.00834 0.00831 0.65191 D23 0.05654 -0.00075 0.00000 -0.01877 -0.01874 0.03780 D24 -3.11171 -0.00056 0.00000 -0.01194 -0.01195 -3.12367 D25 2.98325 0.00040 0.00000 -0.00483 -0.00486 2.97839 D26 -0.18500 0.00059 0.00000 0.00199 0.00192 -0.18308 D27 0.74893 0.00094 0.00000 0.01546 0.01530 0.76424 D28 -0.66941 0.00027 0.00000 -0.00245 -0.00244 -0.67185 D29 2.78850 0.00145 0.00000 0.03704 0.03697 2.82547 D30 -2.17274 0.00013 0.00000 0.00134 0.00122 -2.17152 D31 2.69211 -0.00054 0.00000 -0.01657 -0.01652 2.67558 D32 -0.13317 0.00064 0.00000 0.02292 0.02288 -0.11028 D33 -0.05865 0.00063 0.00000 0.01672 0.01671 -0.04194 D34 3.09122 0.00052 0.00000 0.01475 0.01476 3.10598 D35 3.11041 0.00041 0.00000 0.01001 0.00996 3.12037 D36 -0.02291 0.00030 0.00000 0.00804 0.00801 -0.01490 D37 -0.83109 -0.00097 0.00000 -0.02233 -0.02235 -0.85344 D38 -2.59498 -0.00043 0.00000 -0.04225 -0.04241 -2.63739 D39 1.12058 -0.00091 0.00000 -0.04522 -0.04512 1.07546 D40 1.35116 -0.00090 0.00000 -0.03119 -0.03140 1.31976 D41 -0.41273 -0.00035 0.00000 -0.05110 -0.05146 -0.46419 D42 -2.98035 -0.00084 0.00000 -0.05407 -0.05417 -3.03453 D43 -3.00095 -0.00084 0.00000 -0.02848 -0.02828 -3.02922 D44 1.51835 -0.00030 0.00000 -0.04840 -0.04833 1.47001 D45 -1.04927 -0.00079 0.00000 -0.05137 -0.05105 -1.10032 D46 0.83840 -0.00021 0.00000 0.02131 0.02129 0.85969 D47 2.60320 0.00004 0.00000 0.04505 0.04517 2.64837 D48 -1.11712 0.00059 0.00000 0.05023 0.05011 -1.06701 D49 3.01577 0.00011 0.00000 0.02449 0.02425 3.04002 D50 -1.50261 0.00036 0.00000 0.04822 0.04812 -1.45449 D51 1.06026 0.00090 0.00000 0.05341 0.05306 1.11332 D52 -1.33417 -0.00016 0.00000 0.02260 0.02287 -1.31130 D53 0.43064 0.00009 0.00000 0.04634 0.04674 0.47739 D54 2.99350 0.00064 0.00000 0.05152 0.05169 3.04519 Item Value Threshold Converged? Maximum Force 0.023820 0.000450 NO RMS Force 0.003578 0.000300 NO Maximum Displacement 0.228041 0.001800 NO RMS Displacement 0.033439 0.001200 NO Predicted change in Energy=-2.211485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.939256 -0.725099 0.476696 2 6 0 1.847280 -1.411720 0.067841 3 6 0 0.663331 -0.727967 -0.440214 4 6 0 0.665520 0.729457 -0.445927 5 6 0 1.854818 1.411364 0.052616 6 6 0 2.943541 0.723044 0.467659 7 1 0 3.836954 -1.234783 0.825136 8 1 0 1.823389 -2.501300 0.084071 9 1 0 1.836896 2.501183 0.058964 10 1 0 3.844436 1.231594 0.809438 11 6 0 -0.498074 1.423968 -0.683925 12 6 0 -0.500561 -1.415987 -0.689378 13 16 0 -1.738026 -0.000597 0.740646 14 1 0 -0.592912 -2.465225 -0.431661 15 1 0 -1.252111 -1.107646 -1.410150 16 1 0 -1.254403 1.127226 -1.403682 17 1 0 -0.584611 2.469848 -0.410040 18 8 0 -3.070751 -0.003096 0.230925 19 8 0 -1.316751 -0.002424 2.100772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353153 0.000000 3 C 2.453685 1.458552 0.000000 4 C 2.852515 2.499030 1.457436 0.000000 5 C 2.433171 2.823135 2.497850 1.458757 0.000000 6 C 1.448177 2.432871 2.851144 2.454396 1.353278 7 H 1.089518 2.136260 3.453963 3.941045 3.395253 8 H 2.134059 1.089963 2.182961 3.472657 3.912916 9 H 3.434907 3.912927 3.471864 2.183128 1.089985 10 H 2.181448 3.394953 3.939662 3.454503 2.136276 11 C 4.216725 3.755924 2.457454 1.375842 2.465513 12 C 3.697215 2.466933 1.374809 2.453965 3.753968 13 S 4.740415 3.911311 2.773087 2.778123 3.921167 14 H 4.040961 2.704425 2.143895 3.433634 4.610189 15 H 4.612384 3.447193 2.180332 2.825240 4.258885 16 H 4.955170 4.269903 2.836850 2.182114 3.445112 17 H 4.838557 4.605327 3.432826 2.143147 2.699122 18 O 6.058208 5.118384 3.862543 3.867103 5.127741 19 O 4.612318 4.016219 3.302083 3.309188 4.031450 6 7 8 9 10 6 C 0.000000 7 H 2.181528 0.000000 8 H 3.434862 2.491524 0.000000 9 H 2.133887 4.306355 5.002564 0.000000 10 H 1.089517 2.466438 4.306424 2.491041 0.000000 11 C 3.696236 5.304592 4.624580 2.676632 4.596144 12 C 4.216163 4.597894 2.678969 4.622547 5.304257 13 S 4.745023 5.710583 4.400940 4.416295 5.717247 14 H 4.845651 4.766261 2.470990 5.550665 5.907356 15 H 4.947837 5.559789 3.692379 4.972314 6.031037 16 H 4.613894 6.038927 4.985220 3.685542 5.559403 17 H 4.033552 5.899169 5.545713 2.466707 4.757821 18 O 6.062593 7.041771 5.496835 5.512348 7.048330 19 O 4.619898 5.450379 4.491319 4.514700 5.461520 11 12 13 14 15 11 C 0.000000 12 C 2.839961 0.000000 13 S 2.365644 2.362121 0.000000 14 H 3.898519 1.084365 2.959726 0.000000 15 H 2.739534 1.086008 2.467306 1.798611 0.000000 16 H 1.085421 2.747078 2.470632 3.779960 2.234883 17 H 1.084605 3.896769 2.959315 4.935128 3.774155 18 O 3.080930 3.073938 1.426878 3.555389 2.687120 19 O 3.234094 3.232532 1.423874 3.605905 3.681341 16 17 18 19 16 H 0.000000 17 H 1.799606 0.000000 18 O 2.692339 3.564713 0.000000 19 O 3.682553 3.598935 2.563756 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 -2.865642 0.731168 0.438129 2 6 0 -1.805894 1.413061 -0.054802 3 6 0 -0.662901 0.723729 -0.642819 4 6 0 -0.666803 -0.733691 -0.637111 5 6 0 -1.817046 -1.410043 -0.047653 6 6 0 -2.871869 -0.716994 0.440603 7 1 0 -3.734984 1.244801 0.847365 8 1 0 -1.779906 2.502697 -0.048770 9 1 0 -1.799680 -2.499807 -0.034224 10 1 0 -3.745797 -1.221610 0.851286 11 6 0 0.475638 -1.431690 -0.954231 12 6 0 0.480255 1.408134 -0.981763 13 16 0 1.817768 0.001897 0.364778 14 1 0 0.592151 2.459172 -0.739596 15 1 0 1.176778 1.093210 -1.753184 16 1 0 1.177543 -1.141549 -1.729658 17 1 0 0.581049 -2.475575 -0.679349 18 8 0 3.109629 -0.001432 -0.241079 19 8 0 1.497139 0.014714 1.752024 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0085917 0.6959544 0.6491072 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 337.3821748435 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.001450 0.005353 0.000142 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.416445084824E-02 A.U. after 17 cycles NFock= 16 Conv=0.74D-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 0.001644202 0.001156308 0.000404501 2 6 -0.001622975 -0.000855700 -0.001537133 3 6 0.000064172 -0.000506826 0.000662767 4 6 -0.000280058 0.001251012 0.002039025 5 6 -0.001527750 0.000800489 -0.001235045 6 6 0.001498840 -0.001075839 0.000533391 7 1 0.000020156 0.000123478 0.000314819 8 1 -0.000112421 -0.000079339 -0.000155525 9 1 -0.000062850 0.000077296 -0.000261746 10 1 0.000037306 -0.000118104 0.000268360 11 6 -0.000075423 -0.001421637 0.001062083 12 6 -0.000738753 0.000661633 0.000696678 13 16 0.000065679 0.000087583 -0.000601867 14 1 -0.000284978 -0.000048688 -0.000324745 15 1 0.000441671 -0.000109343 -0.000469019 16 1 0.000338535 -0.000099542 -0.000358722 17 1 -0.000195854 0.000119899 -0.000849414 18 8 0.000039757 0.000043925 0.000181131 19 8 0.000750745 -0.000006604 -0.000369536 ------------------------------------------------------------------- Cartesian Forces: Max 0.002039025 RMS 0.000753059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002094498 RMS 0.000366165 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03605 0.00095 0.00584 0.01134 0.01217 Eigenvalues --- 0.01372 0.01403 0.01638 0.01918 0.02347 Eigenvalues --- 0.02593 0.02718 0.02730 0.03055 0.03452 Eigenvalues --- 0.03878 0.03981 0.04020 0.04930 0.05515 Eigenvalues --- 0.05621 0.06177 0.07083 0.07674 0.10351 Eigenvalues --- 0.10838 0.10946 0.11290 0.11622 0.12720 Eigenvalues --- 0.15112 0.15547 0.16194 0.26159 0.26452 Eigenvalues --- 0.27090 0.27648 0.27709 0.28094 0.29065 Eigenvalues --- 0.29220 0.30380 0.40845 0.43845 0.45080 Eigenvalues --- 0.48111 0.50146 0.51782 0.56563 0.58746 Eigenvalues --- 0.71808 Eigenvectors required to have negative eigenvalues: R16 R13 D28 D31 D22 1 0.55356 0.52992 0.26602 0.23441 -0.22644 D19 A31 A22 A29 D53 1 -0.20843 -0.15197 -0.14144 -0.13236 -0.10652 RFO step: Lambda0=5.047411241D-05 Lambda=-9.66046095D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08416799 RMS(Int)= 0.00547493 Iteration 2 RMS(Cart)= 0.00575893 RMS(Int)= 0.00109641 Iteration 3 RMS(Cart)= 0.00002768 RMS(Int)= 0.00109613 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00109613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55709 0.00209 0.00000 0.01646 0.01664 2.57373 R2 2.73666 -0.00027 0.00000 -0.00152 -0.00127 2.73539 R3 2.05889 0.00006 0.00000 -0.00022 -0.00022 2.05867 R4 2.75626 -0.00041 0.00000 -0.00761 -0.00768 2.74858 R5 2.05973 0.00008 0.00000 -0.00014 -0.00014 2.05959 R6 2.75416 0.00033 0.00000 0.01875 0.01793 2.77209 R7 2.59801 0.00004 0.00000 -0.00681 -0.00703 2.59098 R8 2.75665 -0.00033 0.00000 -0.00823 -0.00839 2.74826 R9 2.59996 -0.00063 0.00000 -0.01153 -0.01186 2.58811 R10 2.55733 0.00193 0.00000 0.01556 0.01564 2.57297 R11 2.05977 0.00008 0.00000 -0.00035 -0.00035 2.05942 R12 2.05889 0.00006 0.00000 -0.00018 -0.00018 2.05871 R13 4.47042 -0.00081 0.00000 0.03185 0.03229 4.50271 R14 2.05115 0.00003 0.00000 0.00066 0.00066 2.05181 R15 2.04961 -0.00008 0.00000 -0.00121 -0.00121 2.04840 R16 4.46376 -0.00068 0.00000 0.06836 0.06857 4.53233 R17 2.04915 -0.00001 0.00000 -0.00502 -0.00502 2.04413 R18 2.05226 -0.00003 0.00000 -0.00013 -0.00013 2.05212 R19 2.69641 -0.00010 0.00000 -0.00872 -0.00872 2.68769 R20 2.69073 -0.00013 0.00000 0.00014 0.00014 2.69087 A1 2.10356 -0.00014 0.00000 0.00289 0.00263 2.10619 A2 2.12253 0.00024 0.00000 0.00203 0.00215 2.12468 A3 2.05709 -0.00010 0.00000 -0.00492 -0.00479 2.05231 A4 2.12049 -0.00003 0.00000 -0.00324 -0.00387 2.11663 A5 2.11816 0.00018 0.00000 0.00449 0.00475 2.12291 A6 2.04431 -0.00015 0.00000 -0.00095 -0.00069 2.04362 A7 2.05888 0.00014 0.00000 0.00069 0.00068 2.05956 A8 2.11265 -0.00011 0.00000 0.01651 0.01812 2.13076 A9 2.09556 0.00000 0.00000 -0.01099 -0.01319 2.08236 A10 2.05707 0.00030 0.00000 0.00528 0.00525 2.06232 A11 2.09924 -0.00030 0.00000 -0.02384 -0.02621 2.07303 A12 2.10908 0.00006 0.00000 0.02595 0.02758 2.13666 A13 2.12111 -0.00007 0.00000 -0.00455 -0.00535 2.11576 A14 2.04426 -0.00012 0.00000 -0.00101 -0.00064 2.04362 A15 2.11764 0.00019 0.00000 0.00578 0.00614 2.12379 A16 2.10383 -0.00018 0.00000 0.00220 0.00184 2.10567 A17 2.05697 -0.00008 0.00000 -0.00468 -0.00450 2.05247 A18 2.12237 0.00026 0.00000 0.00251 0.00268 2.12505 A19 1.60595 0.00001 0.00000 -0.01940 -0.02033 1.58562 A20 2.17246 0.00011 0.00000 -0.00142 -0.00172 2.17075 A21 2.10664 -0.00014 0.00000 0.01067 0.01127 2.11791 A22 1.43988 0.00020 0.00000 0.02910 0.02966 1.46954 A23 1.96796 0.00029 0.00000 0.00697 0.00715 1.97511 A24 1.95571 -0.00012 0.00000 -0.01438 -0.01469 1.94102 A25 1.60472 -0.00023 0.00000 -0.03664 -0.03751 1.56721 A26 2.10978 0.00004 0.00000 0.03089 0.03143 2.14121 A27 2.17009 0.00000 0.00000 -0.02500 -0.02545 2.14463 A28 1.97283 0.00018 0.00000 0.01035 0.01096 1.98379 A29 1.43955 0.00034 0.00000 0.00920 0.00907 1.44862 A30 1.95360 -0.00013 0.00000 -0.00186 -0.00195 1.95165 A31 1.28875 0.00007 0.00000 -0.03605 -0.03867 1.25007 A32 1.84990 -0.00002 0.00000 0.09655 0.09679 1.94670 A33 2.00526 -0.00023 0.00000 -0.10713 -0.11094 1.89432 A34 1.84626 -0.00016 0.00000 0.07288 0.07338 1.91964 A35 2.00703 -0.00006 0.00000 -0.07740 -0.08270 1.92432 A36 2.23645 0.00029 0.00000 0.02806 0.03089 2.26734 D1 0.04080 -0.00025 0.00000 -0.04701 -0.04707 -0.00627 D2 -3.12425 -0.00010 0.00000 -0.03157 -0.03157 3.12737 D3 -3.10525 -0.00029 0.00000 -0.04676 -0.04681 3.13113 D4 0.01289 -0.00014 0.00000 -0.03132 -0.03131 -0.01841 D5 0.00217 -0.00001 0.00000 0.00482 0.00479 0.00696 D6 3.13767 0.00000 0.00000 0.00970 0.00972 -3.13580 D7 -3.13514 0.00003 0.00000 0.00457 0.00452 -3.13061 D8 0.00037 0.00004 0.00000 0.00945 0.00945 0.00982 D9 -0.04284 0.00022 0.00000 0.03418 0.03426 -0.00859 D10 -2.99265 0.00002 0.00000 -0.00107 -0.00110 -2.99376 D11 3.12125 0.00007 0.00000 0.01930 0.01935 3.14061 D12 0.17144 -0.00013 0.00000 -0.01596 -0.01600 0.15544 D13 0.00397 0.00004 0.00000 0.01826 0.01838 0.02235 D14 -2.93780 -0.00034 0.00000 -0.02584 -0.02533 -2.96313 D15 2.95573 0.00022 0.00000 0.05628 0.05626 3.01199 D16 0.01396 -0.00016 0.00000 0.01218 0.01255 0.02651 D17 2.16275 0.00018 0.00000 -0.02539 -0.02562 2.13713 D18 0.09529 0.00011 0.00000 -0.02363 -0.02342 0.07187 D19 -2.68546 0.00044 0.00000 -0.03785 -0.03778 -2.72324 D20 -0.78307 -0.00003 0.00000 -0.06274 -0.06299 -0.84606 D21 -2.85052 -0.00011 0.00000 -0.06098 -0.06079 -2.91132 D22 0.65191 0.00022 0.00000 -0.07520 -0.07515 0.57676 D23 0.03780 -0.00028 0.00000 -0.06008 -0.06019 -0.02239 D24 -3.12367 -0.00018 0.00000 -0.04727 -0.04745 3.11206 D25 2.97839 0.00006 0.00000 -0.02171 -0.02135 2.95705 D26 -0.18308 0.00016 0.00000 -0.00890 -0.00861 -0.19169 D27 0.76424 0.00027 0.00000 0.05604 0.05633 0.82057 D28 -0.67185 0.00002 0.00000 0.03398 0.03421 -0.63764 D29 2.82547 0.00057 0.00000 0.05490 0.05485 2.88032 D30 -2.17152 -0.00015 0.00000 0.01324 0.01361 -2.15791 D31 2.67558 -0.00039 0.00000 -0.00883 -0.00852 2.66706 D32 -0.11028 0.00016 0.00000 0.01209 0.01212 -0.09816 D33 -0.04194 0.00028 0.00000 0.04971 0.04978 0.00785 D34 3.10598 0.00028 0.00000 0.04467 0.04467 -3.13253 D35 3.12037 0.00018 0.00000 0.03645 0.03654 -3.12628 D36 -0.01490 0.00018 0.00000 0.03141 0.03143 0.01653 D37 -0.85344 -0.00046 0.00000 -0.06719 -0.06842 -0.92186 D38 -2.63739 -0.00031 0.00000 -0.11396 -0.11426 -2.75165 D39 1.07546 -0.00047 0.00000 -0.15257 -0.14961 0.92585 D40 1.31976 -0.00036 0.00000 -0.06739 -0.06910 1.25066 D41 -0.46419 -0.00021 0.00000 -0.11416 -0.11494 -0.57913 D42 -3.03453 -0.00037 0.00000 -0.15277 -0.15029 3.09837 D43 -3.02922 -0.00040 0.00000 -0.07125 -0.07268 -3.10191 D44 1.47001 -0.00025 0.00000 -0.11802 -0.11853 1.35149 D45 -1.10032 -0.00041 0.00000 -0.15663 -0.15387 -1.25420 D46 0.85969 0.00015 0.00000 0.06508 0.06598 0.92567 D47 2.64837 0.00019 0.00000 0.14274 0.14316 2.79153 D48 -1.06701 0.00038 0.00000 0.18770 0.18519 -0.88182 D49 3.04002 0.00013 0.00000 0.08386 0.08501 3.12503 D50 -1.45449 0.00017 0.00000 0.16152 0.16219 -1.29229 D51 1.11332 0.00036 0.00000 0.20648 0.20423 1.31755 D52 -1.31130 0.00014 0.00000 0.08577 0.08694 -1.22436 D53 0.47739 0.00017 0.00000 0.16343 0.16412 0.64151 D54 3.04519 0.00036 0.00000 0.20839 0.20615 -3.03184 Item Value Threshold Converged? Maximum Force 0.002094 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.499873 0.001800 NO RMS Displacement 0.085918 0.001200 NO Predicted change in Energy=-6.668311D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.905617 -0.724176 0.533771 2 6 0 1.827822 -1.417250 0.072322 3 6 0 0.653888 -0.731401 -0.444421 4 6 0 0.657787 0.735518 -0.444988 5 6 0 1.844718 1.418951 0.044040 6 6 0 2.915902 0.723178 0.515524 7 1 0 3.784795 -1.229985 0.931263 8 1 0 1.808642 -2.506954 0.066637 9 1 0 1.839887 2.508191 0.009438 10 1 0 3.805989 1.226331 0.891584 11 6 0 -0.507777 1.397800 -0.725262 12 6 0 -0.502671 -1.399655 -0.753761 13 16 0 -1.708534 -0.005214 0.780443 14 1 0 -0.632115 -2.458124 -0.572158 15 1 0 -1.230860 -1.019985 -1.464290 16 1 0 -1.243794 1.063435 -1.450092 17 1 0 -0.622748 2.453529 -0.508011 18 8 0 -3.097097 -0.032549 0.473882 19 8 0 -1.052229 0.020201 2.043867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361958 0.000000 3 C 2.455035 1.454487 0.000000 4 C 2.853317 2.504197 1.466924 0.000000 5 C 2.440970 2.836393 2.506129 1.454315 0.000000 6 C 1.447505 2.441675 2.855521 2.453939 1.361555 7 H 1.089402 2.145365 3.455961 3.941503 3.401165 8 H 2.144730 1.089887 2.178813 3.478484 3.926136 9 H 3.443676 3.925964 3.479589 2.178585 1.089800 10 H 2.177884 3.401891 3.943775 3.455213 2.145231 11 C 4.211794 3.743752 2.441687 1.369567 2.475178 12 C 3.705461 2.472634 1.371089 2.449688 3.753833 13 S 4.676339 3.873125 2.758383 2.765835 3.898222 14 H 4.092090 2.747737 2.156778 3.446646 4.641779 15 H 4.603281 3.445944 2.162334 2.772680 4.205074 16 H 4.934458 4.231591 2.798929 2.175724 3.449308 17 H 4.861325 4.617901 3.431854 2.143666 2.731941 18 O 6.042724 5.131615 3.924483 3.941244 5.168477 19 O 4.301051 3.774646 3.109232 3.103263 3.787891 6 7 8 9 10 6 C 0.000000 7 H 2.177765 0.000000 8 H 3.444020 2.506672 0.000000 9 H 2.144809 4.313513 5.015569 0.000000 10 H 1.089422 2.456729 4.313624 2.507370 0.000000 11 C 3.703545 5.298633 4.608689 2.698941 4.610008 12 C 4.219496 4.609822 2.690973 4.619666 5.307308 13 S 4.688938 5.630228 4.374786 4.416214 5.651462 14 H 4.887960 4.824695 2.523438 5.577932 5.951010 15 H 4.914663 5.562334 3.713945 4.904017 5.997160 16 H 4.613295 6.018083 4.936143 3.704947 5.568688 17 H 4.069863 5.921674 5.554122 2.517005 4.804019 18 O 6.060447 7.000249 5.509520 5.571793 7.029356 19 O 4.309997 5.118364 4.298900 4.323579 5.136613 11 12 13 14 15 11 C 0.000000 12 C 2.797605 0.000000 13 S 2.382732 2.398407 0.000000 14 H 3.860965 1.081707 3.000829 0.000000 15 H 2.629581 1.085937 2.509335 1.795171 0.000000 16 H 1.085771 2.664761 2.516601 3.680529 2.083508 17 H 1.083964 3.862880 2.980682 4.912080 3.653706 18 O 3.191931 3.179172 1.422264 3.612997 2.866074 19 O 3.140428 3.185079 1.423946 3.627972 3.663477 16 17 18 19 16 H 0.000000 17 H 1.790412 0.000000 18 O 2.887488 3.642403 0.000000 19 O 3.651408 3.552130 2.578589 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 -2.809085 0.733925 0.481792 2 6 0 -1.765713 1.423692 -0.057212 3 6 0 -0.636647 0.734295 -0.661758 4 6 0 -0.647011 -0.732588 -0.665462 5 6 0 -1.797113 -1.412329 -0.090785 6 6 0 -2.827051 -0.713320 0.460980 7 1 0 -3.653912 1.242363 0.944993 8 1 0 -1.742232 2.513316 -0.061766 9 1 0 -1.799655 -2.501484 -0.128197 10 1 0 -3.688782 -1.213729 0.901265 11 6 0 0.491464 -1.399011 -1.033518 12 6 0 0.496514 1.398507 -1.055017 13 16 0 1.807408 -0.005060 0.381616 14 1 0 0.643794 2.455936 -0.881111 15 1 0 1.167961 1.017673 -1.818813 16 1 0 1.172781 -1.065813 -1.810490 17 1 0 0.617700 -2.455787 -0.827926 18 8 0 3.169320 0.017260 -0.027691 19 8 0 1.247139 -0.031077 1.690449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9985007 0.7101916 0.6647260 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 338.3109137490 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.005959 0.009449 0.001050 Ang= -1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.489029318845E-02 A.U. after 18 cycles NFock= 17 Conv=0.27D-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 -0.006792692 -0.004373158 -0.002607192 2 6 0.007289467 0.003427565 0.004435268 3 6 -0.000244905 0.000322943 -0.002525782 4 6 -0.000279928 -0.004161771 -0.002097732 5 6 0.006244214 -0.003331658 0.004875517 6 6 -0.006276675 0.004067619 -0.002872421 7 1 -0.000269529 -0.000431169 -0.000676024 8 1 0.000475811 0.000367041 0.000428358 9 1 0.000404892 -0.000345067 0.000555630 10 1 -0.000287167 0.000411121 -0.000616849 11 6 0.000489733 0.006243914 -0.003269172 12 6 0.002008532 -0.000521146 -0.002438937 13 16 0.001092488 0.000098543 0.001836207 14 1 0.000873859 -0.000024807 0.001075203 15 1 -0.001506873 -0.000784749 0.000600615 16 1 -0.000762830 -0.001110668 0.001732823 17 1 0.000168333 0.000209782 0.000449060 18 8 -0.000352117 0.000207015 -0.000424089 19 8 -0.002274611 -0.000271349 0.001539518 ------------------------------------------------------------------- Cartesian Forces: Max 0.007289467 RMS 0.002676953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008846936 RMS 0.001359714 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03819 0.00398 0.00756 0.01141 0.01216 Eigenvalues --- 0.01352 0.01394 0.01724 0.01849 0.02353 Eigenvalues --- 0.02606 0.02719 0.02730 0.03060 0.03587 Eigenvalues --- 0.03924 0.03978 0.04024 0.04979 0.05494 Eigenvalues --- 0.05614 0.06187 0.07043 0.07749 0.10341 Eigenvalues --- 0.10801 0.10947 0.11292 0.11578 0.12909 Eigenvalues --- 0.15117 0.15568 0.16372 0.26151 0.26462 Eigenvalues --- 0.27103 0.27648 0.27711 0.28096 0.29051 Eigenvalues --- 0.29212 0.30341 0.40981 0.43746 0.45080 Eigenvalues --- 0.48117 0.50157 0.51829 0.56634 0.58766 Eigenvalues --- 0.72039 Eigenvectors required to have negative eigenvalues: R16 R13 D28 D22 D31 1 0.55736 0.52214 0.27323 -0.23938 0.23723 D19 A31 A22 A29 D27 1 -0.21832 -0.14936 -0.13485 -0.12378 0.09737 RFO step: Lambda0=4.003063453D-04 Lambda=-1.92884750D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05183410 RMS(Int)= 0.00204107 Iteration 2 RMS(Cart)= 0.00205159 RMS(Int)= 0.00046821 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00046821 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57373 -0.00885 0.00000 -0.01248 -0.01240 2.56133 R2 2.73539 0.00072 0.00000 0.00053 0.00066 2.73604 R3 2.05867 -0.00026 0.00000 0.00025 0.00025 2.05892 R4 2.74858 0.00119 0.00000 0.00445 0.00441 2.75300 R5 2.05959 -0.00038 0.00000 -0.00009 -0.00009 2.05950 R6 2.77209 -0.00030 0.00000 -0.01091 -0.01134 2.76075 R7 2.59098 -0.00056 0.00000 0.00733 0.00718 2.59816 R8 2.74826 0.00083 0.00000 0.00480 0.00471 2.75297 R9 2.58811 0.00225 0.00000 0.00964 0.00949 2.59760 R10 2.57297 -0.00822 0.00000 -0.01177 -0.01173 2.56123 R11 2.05942 -0.00036 0.00000 0.00006 0.00006 2.05948 R12 2.05871 -0.00026 0.00000 0.00021 0.00021 2.05892 R13 4.50271 0.00215 0.00000 -0.03174 -0.03146 4.47125 R14 2.05181 -0.00030 0.00000 0.00082 0.00082 2.05263 R15 2.04840 0.00028 0.00000 -0.00028 -0.00028 2.04811 R16 4.53233 0.00235 0.00000 -0.05596 -0.05588 4.47645 R17 2.04413 0.00010 0.00000 0.00341 0.00341 2.04754 R18 2.05212 0.00034 0.00000 0.00052 0.00052 2.05264 R19 2.68769 0.00043 0.00000 0.00644 0.00644 2.69413 R20 2.69087 0.00031 0.00000 0.00109 0.00109 2.69195 A1 2.10619 0.00083 0.00000 -0.00089 -0.00097 2.10522 A2 2.12468 -0.00105 0.00000 -0.00229 -0.00225 2.12243 A3 2.05231 0.00022 0.00000 0.00317 0.00321 2.05552 A4 2.11663 0.00000 0.00000 0.00213 0.00189 2.11851 A5 2.12291 -0.00062 0.00000 -0.00331 -0.00320 2.11971 A6 2.04362 0.00062 0.00000 0.00112 0.00123 2.04485 A7 2.05956 -0.00070 0.00000 -0.00040 -0.00040 2.05915 A8 2.13076 0.00059 0.00000 -0.01069 -0.00998 2.12078 A9 2.08236 0.00006 0.00000 0.00766 0.00667 2.08903 A10 2.06232 -0.00121 0.00000 -0.00277 -0.00276 2.05956 A11 2.07303 0.00133 0.00000 0.01608 0.01516 2.08819 A12 2.13666 -0.00016 0.00000 -0.01611 -0.01538 2.12128 A13 2.11576 0.00012 0.00000 0.00300 0.00265 2.11841 A14 2.04362 0.00054 0.00000 0.00111 0.00127 2.04488 A15 2.12379 -0.00066 0.00000 -0.00416 -0.00401 2.11978 A16 2.10567 0.00097 0.00000 -0.00040 -0.00054 2.10514 A17 2.05247 0.00014 0.00000 0.00302 0.00309 2.05555 A18 2.12505 -0.00111 0.00000 -0.00263 -0.00256 2.12249 A19 1.58562 -0.00104 0.00000 0.00784 0.00760 1.59322 A20 2.17075 -0.00101 0.00000 -0.00687 -0.00702 2.16373 A21 2.11791 0.00115 0.00000 -0.00040 -0.00022 2.11769 A22 1.46954 -0.00061 0.00000 -0.01790 -0.01767 1.45187 A23 1.97511 0.00010 0.00000 0.00353 0.00344 1.97854 A24 1.94102 0.00031 0.00000 0.00860 0.00856 1.94959 A25 1.56721 0.00004 0.00000 0.02397 0.02358 1.59079 A26 2.14121 -0.00025 0.00000 -0.02078 -0.02057 2.12064 A27 2.14463 0.00047 0.00000 0.01643 0.01614 2.16078 A28 1.98379 -0.00014 0.00000 -0.00561 -0.00536 1.97843 A29 1.44862 -0.00035 0.00000 0.00111 0.00106 1.44968 A30 1.95165 -0.00003 0.00000 -0.00071 -0.00074 1.95092 A31 1.25007 0.00028 0.00000 0.02781 0.02687 1.27695 A32 1.94670 -0.00030 0.00000 -0.06105 -0.06092 1.88578 A33 1.89432 0.00107 0.00000 0.07800 0.07635 1.97067 A34 1.91964 0.00005 0.00000 -0.03954 -0.03919 1.88045 A35 1.92432 0.00071 0.00000 0.05423 0.05177 1.97609 A36 2.26734 -0.00106 0.00000 -0.02933 -0.02810 2.23924 D1 -0.00627 0.00047 0.00000 0.02768 0.02766 0.02139 D2 3.12737 0.00018 0.00000 0.01912 0.01912 -3.13670 D3 3.13113 0.00055 0.00000 0.02671 0.02670 -3.12536 D4 -0.01841 0.00027 0.00000 0.01815 0.01815 -0.00026 D5 0.00696 0.00002 0.00000 -0.00591 -0.00591 0.00105 D6 -3.13580 0.00005 0.00000 -0.00903 -0.00903 3.13836 D7 -3.13061 -0.00006 0.00000 -0.00497 -0.00497 -3.13558 D8 0.00982 -0.00003 0.00000 -0.00808 -0.00808 0.00173 D9 -0.00859 -0.00043 0.00000 -0.01467 -0.01464 -0.02323 D10 -2.99376 -0.00003 0.00000 0.01004 0.01000 -2.98376 D11 3.14061 -0.00015 0.00000 -0.00646 -0.00643 3.13418 D12 0.15544 0.00025 0.00000 0.01825 0.01821 0.17365 D13 0.02235 -0.00008 0.00000 -0.01874 -0.01866 0.00369 D14 -2.96313 0.00023 0.00000 0.00219 0.00233 -2.96080 D15 3.01199 -0.00041 0.00000 -0.04442 -0.04437 2.96762 D16 0.02651 -0.00010 0.00000 -0.02349 -0.02337 0.00314 D17 2.13713 -0.00023 0.00000 0.02115 0.02101 2.15814 D18 0.07187 0.00000 0.00000 0.01776 0.01787 0.08974 D19 -2.72324 -0.00067 0.00000 0.03651 0.03656 -2.68668 D20 -0.84606 0.00024 0.00000 0.04690 0.04671 -0.79935 D21 -2.91132 0.00047 0.00000 0.04351 0.04357 -2.86775 D22 0.57676 -0.00020 0.00000 0.06226 0.06226 0.63902 D23 -0.02239 0.00054 0.00000 0.04050 0.04044 0.01805 D24 3.11206 0.00021 0.00000 0.03154 0.03146 -3.13966 D25 2.95705 0.00035 0.00000 0.02186 0.02195 2.97900 D26 -0.19169 0.00002 0.00000 0.01290 0.01297 -0.17871 D27 0.82057 -0.00007 0.00000 -0.02412 -0.02388 0.79669 D28 -0.63764 0.00131 0.00000 -0.00822 -0.00812 -0.64576 D29 2.88032 -0.00029 0.00000 -0.01449 -0.01442 2.86590 D30 -2.15791 0.00034 0.00000 -0.00368 -0.00344 -2.16136 D31 2.66706 0.00173 0.00000 0.01222 0.01231 2.67938 D32 -0.09816 0.00013 0.00000 0.00595 0.00601 -0.09215 D33 0.00785 -0.00051 0.00000 -0.02884 -0.02882 -0.02097 D34 -3.13253 -0.00055 0.00000 -0.02559 -0.02559 3.12506 D35 -3.12628 -0.00017 0.00000 -0.01949 -0.01948 3.13743 D36 0.01653 -0.00021 0.00000 -0.01624 -0.01625 0.00028 D37 -0.92186 0.00113 0.00000 0.03636 0.03584 -0.88602 D38 -2.75165 0.00092 0.00000 0.05641 0.05632 -2.69533 D39 0.92585 0.00170 0.00000 0.08271 0.08395 1.00980 D40 1.25066 0.00026 0.00000 0.02948 0.02878 1.27944 D41 -0.57913 0.00005 0.00000 0.04953 0.04926 -0.52987 D42 3.09837 0.00083 0.00000 0.07583 0.07689 -3.10793 D43 -3.10191 0.00036 0.00000 0.03153 0.03088 -3.07103 D44 1.35149 0.00014 0.00000 0.05158 0.05136 1.40285 D45 -1.25420 0.00093 0.00000 0.07788 0.07899 -1.17521 D46 0.92567 0.00002 0.00000 -0.03949 -0.03913 0.88654 D47 2.79153 -0.00025 0.00000 -0.08892 -0.08872 2.70281 D48 -0.88182 -0.00106 0.00000 -0.11956 -0.12053 -1.00235 D49 3.12503 -0.00029 0.00000 -0.05193 -0.05148 3.07355 D50 -1.29229 -0.00055 0.00000 -0.10136 -0.10108 -1.39337 D51 1.31755 -0.00136 0.00000 -0.13200 -0.13289 1.18466 D52 -1.22436 -0.00048 0.00000 -0.05244 -0.05203 -1.27638 D53 0.64151 -0.00074 0.00000 -0.10187 -0.10162 0.53989 D54 -3.03184 -0.00155 0.00000 -0.13251 -0.13343 3.11791 Item Value Threshold Converged? Maximum Force 0.008847 0.000450 NO RMS Force 0.001360 0.000300 NO Maximum Displacement 0.295213 0.001800 NO RMS Displacement 0.051788 0.001200 NO Predicted change in Energy=-9.069667D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.926950 -0.725331 0.494759 2 6 0 1.842932 -1.414390 0.062086 3 6 0 0.660239 -0.729369 -0.442216 4 6 0 0.661960 0.731554 -0.441856 5 6 0 1.847843 1.414063 0.058300 6 6 0 2.929702 0.722517 0.492244 7 1 0 3.819042 -1.234079 0.858671 8 1 0 1.824503 -2.504075 0.062326 9 1 0 1.833654 2.503794 0.054079 10 1 0 3.824337 1.229161 0.852835 11 6 0 -0.502554 1.412891 -0.704889 12 6 0 -0.504744 -1.408977 -0.709169 13 16 0 -1.719672 0.002992 0.754277 14 1 0 -0.611793 -2.461977 -0.477369 15 1 0 -1.245614 -1.077907 -1.431223 16 1 0 -1.245152 1.088913 -1.428371 17 1 0 -0.604882 2.465915 -0.469676 18 8 0 -3.081080 -0.000943 0.331082 19 8 0 -1.208449 0.007087 2.083899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355398 0.000000 3 C 2.452736 1.456824 0.000000 4 C 2.851305 2.500746 1.460925 0.000000 5 C 2.435564 2.828460 2.501044 1.456809 0.000000 6 C 1.447852 2.435668 2.851605 2.452606 1.355346 7 H 1.089534 2.138240 3.453270 3.939829 3.396892 8 H 2.136895 1.089841 2.181663 3.474910 3.918210 9 H 3.437549 3.918204 3.475134 2.181663 1.089832 10 H 2.180266 3.397001 3.940116 3.453182 2.138225 11 C 4.215762 3.752742 2.451605 1.374591 2.471199 12 C 3.700451 2.471122 1.374887 2.452453 3.754094 13 S 4.710509 3.896183 2.762594 2.762916 3.899059 14 H 4.060010 2.722889 2.149705 3.438365 4.621735 15 H 4.609122 3.447072 2.175291 2.809241 4.242413 16 H 4.939266 4.245498 2.812325 2.176693 3.447105 17 H 4.856750 4.618585 3.436732 2.147945 2.720480 18 O 6.053755 5.129920 3.889224 3.891572 5.135264 19 O 4.490359 3.926735 3.227324 3.225325 3.927283 6 7 8 9 10 6 C 0.000000 7 H 2.180244 0.000000 8 H 3.437614 2.495043 0.000000 9 H 2.136880 4.308228 5.007885 0.000000 10 H 1.089535 2.463253 4.308282 2.495099 0.000000 11 C 3.700017 5.303524 4.620221 2.687744 4.602418 12 C 4.216880 4.602590 2.686975 4.621734 5.304768 13 S 4.712011 5.676142 4.396061 4.401183 5.678841 14 H 4.860385 4.788010 2.495713 5.560714 5.922263 15 H 4.937055 5.560463 3.700035 4.951424 6.020290 16 H 4.610034 6.022700 4.955252 3.698458 5.560872 17 H 4.056847 5.918240 5.557494 2.494436 4.785037 18 O 6.056308 7.029271 5.513859 5.523138 7.033503 19 O 4.491047 5.321404 4.426227 4.428105 5.323338 11 12 13 14 15 11 C 0.000000 12 C 2.821872 0.000000 13 S 2.366085 2.368835 0.000000 14 H 3.883079 1.083513 2.969919 0.000000 15 H 2.698847 1.086213 2.483844 1.796445 0.000000 16 H 1.086204 2.702760 2.483615 3.730197 2.166822 17 H 1.083815 3.883577 2.967626 4.927903 3.727437 18 O 3.117846 3.114834 1.425673 3.578779 2.763060 19 O 3.201861 3.209620 1.424520 3.607266 3.678949 16 17 18 19 16 H 0.000000 17 H 1.795877 0.000000 18 O 2.766603 3.585828 0.000000 19 O 3.675287 3.595952 2.564990 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 -2.845686 0.724884 0.452746 2 6 0 -1.796638 1.415102 -0.057355 3 6 0 -0.653840 0.731391 -0.648020 4 6 0 -0.654893 -0.729533 -0.649543 5 6 0 -1.800581 -1.413345 -0.064658 6 6 0 -2.847984 -0.722960 0.448449 7 1 0 -3.708892 1.232667 0.881833 8 1 0 -1.778716 2.504796 -0.056970 9 1 0 -1.786266 -2.503062 -0.071407 10 1 0 -3.713527 -1.230566 0.873016 11 6 0 0.487478 -1.409893 -0.998251 12 6 0 0.488118 1.411979 -0.998801 13 16 0 1.807770 -0.001297 0.369611 14 1 0 0.611429 2.464725 -0.774034 15 1 0 1.174154 1.082273 -1.773725 16 1 0 1.174847 -1.084549 -1.773825 17 1 0 0.607249 -2.463176 -0.772628 18 8 0 3.134453 0.003934 -0.152333 19 8 0 1.395491 -0.007446 1.733153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051663 0.7027831 0.6563410 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 337.8119533151 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.001258 -0.005344 -0.001492 Ang= 0.65 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) = 0.402775359771E-02 A.U. after 17 cycles NFock= 16 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 -0.000331549 -0.000174948 -0.000076094 2 6 0.000231366 0.000247602 0.000202379 3 6 -0.000202091 0.000295168 -0.000150231 4 6 0.000009113 -0.000780785 -0.000207578 5 6 0.000124528 -0.000247405 0.000257935 6 6 -0.000255129 0.000130780 -0.000135650 7 1 0.000018261 -0.000013494 -0.000075948 8 1 -0.000000971 0.000006170 0.000037657 9 1 -0.000021623 -0.000005048 0.000074816 10 1 0.000012853 0.000011564 -0.000058365 11 6 -0.000134769 -0.000004619 -0.000320213 12 6 0.000173958 0.000740089 -0.000122298 13 16 0.000219613 -0.000026435 0.000175728 14 1 0.000246873 0.000038490 0.000244544 15 1 -0.000177651 -0.000230670 0.000133158 16 1 -0.000101731 0.000028475 0.000228484 17 1 0.000124973 -0.000028978 0.000218400 18 8 0.000129617 0.000053293 -0.000384294 19 8 -0.000065640 -0.000039249 -0.000042430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780785 RMS 0.000217140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000624410 RMS 0.000125290 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03560 0.00503 0.00787 0.01140 0.01217 Eigenvalues --- 0.01361 0.01397 0.01715 0.01853 0.02353 Eigenvalues --- 0.02622 0.02724 0.02731 0.03061 0.03581 Eigenvalues --- 0.03968 0.03986 0.04042 0.04985 0.05486 Eigenvalues --- 0.05548 0.06184 0.07077 0.07694 0.10337 Eigenvalues --- 0.10863 0.10946 0.11291 0.11634 0.12886 Eigenvalues --- 0.15117 0.15566 0.16275 0.26182 0.26457 Eigenvalues --- 0.27103 0.27656 0.27713 0.28095 0.29099 Eigenvalues --- 0.29318 0.30748 0.41089 0.43981 0.45080 Eigenvalues --- 0.48121 0.50257 0.51808 0.56664 0.58767 Eigenvalues --- 0.72234 Eigenvectors required to have negative eigenvalues: R16 R13 D28 D22 D31 1 0.56996 0.52556 0.26102 -0.24488 0.21878 D19 A31 A22 A29 A28 1 -0.21435 -0.14663 -0.13438 -0.12709 -0.08924 RFO step: Lambda0=3.225328000D-07 Lambda=-4.86866887D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00858015 RMS(Int)= 0.00005756 Iteration 2 RMS(Cart)= 0.00005771 RMS(Int)= 0.00000893 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56133 -0.00044 0.00000 -0.00123 -0.00123 2.56010 R2 2.73604 -0.00006 0.00000 0.00065 0.00065 2.73670 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05893 R4 2.75300 -0.00005 0.00000 0.00117 0.00117 2.75417 R5 2.05950 -0.00001 0.00000 0.00011 0.00011 2.05961 R6 2.76075 -0.00062 0.00000 -0.00313 -0.00314 2.75761 R7 2.59816 -0.00047 0.00000 -0.00181 -0.00182 2.59634 R8 2.75297 -0.00008 0.00000 0.00121 0.00121 2.75418 R9 2.59760 0.00003 0.00000 -0.00043 -0.00043 2.59717 R10 2.56123 -0.00035 0.00000 -0.00109 -0.00109 2.56014 R11 2.05948 -0.00001 0.00000 0.00014 0.00014 2.05962 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 4.47125 -0.00028 0.00000 0.00346 0.00347 4.47472 R14 2.05263 -0.00009 0.00000 -0.00078 -0.00078 2.05185 R15 2.04811 0.00001 0.00000 0.00034 0.00034 2.04845 R16 4.47645 -0.00028 0.00000 -0.00006 -0.00006 4.47639 R17 2.04754 -0.00001 0.00000 0.00088 0.00088 2.04842 R18 2.05264 -0.00004 0.00000 -0.00066 -0.00066 2.05199 R19 2.69413 -0.00001 0.00000 0.00019 0.00019 2.69432 R20 2.69195 -0.00006 0.00000 -0.00089 -0.00089 2.69106 A1 2.10522 -0.00004 0.00000 -0.00052 -0.00053 2.10469 A2 2.12243 0.00000 0.00000 0.00036 0.00037 2.12280 A3 2.05552 0.00004 0.00000 0.00016 0.00016 2.05568 A4 2.11851 0.00001 0.00000 0.00041 0.00040 2.11892 A5 2.11971 -0.00002 0.00000 -0.00003 -0.00003 2.11968 A6 2.04485 0.00001 0.00000 -0.00039 -0.00039 2.04446 A7 2.05915 0.00005 0.00000 0.00018 0.00018 2.05933 A8 2.12078 -0.00003 0.00000 -0.00138 -0.00138 2.11940 A9 2.08903 -0.00003 0.00000 0.00079 0.00078 2.08981 A10 2.05956 -0.00002 0.00000 -0.00042 -0.00042 2.05914 A11 2.08819 0.00008 0.00000 0.00245 0.00244 2.09063 A12 2.12128 -0.00006 0.00000 -0.00252 -0.00252 2.11876 A13 2.11841 0.00003 0.00000 0.00059 0.00059 2.11899 A14 2.04488 -0.00001 0.00000 -0.00041 -0.00040 2.04448 A15 2.11978 -0.00002 0.00000 -0.00021 -0.00020 2.11958 A16 2.10514 -0.00003 0.00000 -0.00041 -0.00042 2.10472 A17 2.05555 0.00003 0.00000 0.00012 0.00012 2.05567 A18 2.12249 0.00000 0.00000 0.00029 0.00029 2.12278 A19 1.59322 -0.00003 0.00000 0.00190 0.00190 1.59512 A20 2.16373 -0.00002 0.00000 0.00279 0.00279 2.16651 A21 2.11769 0.00002 0.00000 -0.00269 -0.00270 2.11500 A22 1.45187 -0.00006 0.00000 -0.00563 -0.00563 1.44624 A23 1.97854 -0.00007 0.00000 -0.00308 -0.00308 1.97547 A24 1.94959 0.00004 0.00000 0.00242 0.00240 1.95199 A25 1.59079 0.00012 0.00000 0.00393 0.00393 1.59472 A26 2.12064 -0.00016 0.00000 -0.00533 -0.00534 2.11531 A27 2.16078 0.00015 0.00000 0.00644 0.00644 2.16722 A28 1.97843 -0.00007 0.00000 -0.00340 -0.00340 1.97503 A29 1.44968 -0.00005 0.00000 -0.00296 -0.00297 1.44671 A30 1.95092 0.00002 0.00000 0.00024 0.00023 1.95115 A31 1.27695 -0.00011 0.00000 0.00029 0.00027 1.27722 A32 1.88578 -0.00014 0.00000 -0.01283 -0.01285 1.87292 A33 1.97067 0.00004 0.00000 0.01006 0.01004 1.98071 A34 1.88045 -0.00006 0.00000 -0.01030 -0.01033 1.87013 A35 1.97609 -0.00002 0.00000 0.00707 0.00704 1.98313 A36 2.23924 0.00015 0.00000 0.00348 0.00352 2.24276 D1 0.02139 0.00006 0.00000 0.00466 0.00466 0.02605 D2 -3.13670 0.00002 0.00000 0.00314 0.00314 -3.13356 D3 -3.12536 0.00007 0.00000 0.00490 0.00490 -3.12046 D4 -0.00026 0.00004 0.00000 0.00337 0.00337 0.00311 D5 0.00105 0.00000 0.00000 -0.00037 -0.00037 0.00067 D6 3.13836 0.00000 0.00000 -0.00063 -0.00063 3.13774 D7 -3.13558 -0.00001 0.00000 -0.00060 -0.00060 -3.13618 D8 0.00173 -0.00001 0.00000 -0.00086 -0.00086 0.00088 D9 -0.02323 -0.00005 0.00000 -0.00331 -0.00331 -0.02654 D10 -2.98376 -0.00002 0.00000 -0.00084 -0.00083 -2.98459 D11 3.13418 -0.00001 0.00000 -0.00186 -0.00186 3.13232 D12 0.17365 0.00001 0.00000 0.00062 0.00062 0.17427 D13 0.00369 -0.00002 0.00000 -0.00207 -0.00207 0.00162 D14 -2.96080 0.00002 0.00000 0.00127 0.00128 -2.95952 D15 2.96762 -0.00005 0.00000 -0.00473 -0.00474 2.96288 D16 0.00314 -0.00001 0.00000 -0.00139 -0.00139 0.00175 D17 2.15814 -0.00003 0.00000 0.00136 0.00136 2.15951 D18 0.08974 0.00002 0.00000 0.00464 0.00464 0.09439 D19 -2.68668 -0.00002 0.00000 0.00000 0.00000 -2.68667 D20 -0.79935 -0.00002 0.00000 0.00395 0.00395 -0.79539 D21 -2.86775 0.00004 0.00000 0.00723 0.00723 -2.86051 D22 0.63902 -0.00001 0.00000 0.00259 0.00259 0.64161 D23 0.01805 0.00008 0.00000 0.00633 0.00633 0.02438 D24 -3.13966 0.00005 0.00000 0.00484 0.00484 -3.13482 D25 2.97900 0.00006 0.00000 0.00346 0.00346 2.98246 D26 -0.17871 0.00002 0.00000 0.00197 0.00197 -0.17674 D27 0.79669 0.00002 0.00000 -0.00308 -0.00308 0.79361 D28 -0.64576 0.00011 0.00000 0.00262 0.00262 -0.64314 D29 2.86590 -0.00008 0.00000 -0.00647 -0.00647 2.85943 D30 -2.16136 0.00006 0.00000 0.00015 0.00014 -2.16121 D31 2.67938 0.00015 0.00000 0.00584 0.00585 2.68522 D32 -0.09215 -0.00004 0.00000 -0.00325 -0.00325 -0.09539 D33 -0.02097 -0.00007 0.00000 -0.00522 -0.00522 -0.02619 D34 3.12506 -0.00008 0.00000 -0.00495 -0.00495 3.12011 D35 3.13743 -0.00004 0.00000 -0.00367 -0.00367 3.13376 D36 0.00028 -0.00004 0.00000 -0.00340 -0.00340 -0.00312 D37 -0.88602 0.00012 0.00000 0.00545 0.00545 -0.88058 D38 -2.69533 0.00018 0.00000 0.01349 0.01347 -2.68186 D39 1.00980 0.00005 0.00000 0.01154 0.01156 1.02136 D40 1.27944 0.00011 0.00000 0.00832 0.00832 1.28775 D41 -0.52987 0.00017 0.00000 0.01636 0.01633 -0.51353 D42 -3.10793 0.00004 0.00000 0.01441 0.01443 -3.09350 D43 -3.07103 0.00013 0.00000 0.00850 0.00851 -3.06253 D44 1.40285 0.00019 0.00000 0.01654 0.01652 1.41937 D45 -1.17521 0.00006 0.00000 0.01460 0.01462 -1.16059 D46 0.88654 0.00003 0.00000 -0.00493 -0.00493 0.88161 D47 2.70281 -0.00013 0.00000 -0.01627 -0.01625 2.68656 D48 -1.00235 0.00002 0.00000 -0.01487 -0.01489 -1.01723 D49 3.07355 -0.00010 0.00000 -0.00999 -0.01000 3.06355 D50 -1.39337 -0.00026 0.00000 -0.02133 -0.02131 -1.41468 D51 1.18466 -0.00012 0.00000 -0.01993 -0.01995 1.16471 D52 -1.27638 -0.00011 0.00000 -0.01108 -0.01107 -1.28746 D53 0.53989 -0.00027 0.00000 -0.02241 -0.02239 0.51750 D54 3.11791 -0.00012 0.00000 -0.02102 -0.02103 3.09688 Item Value Threshold Converged? Maximum Force 0.000624 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.049909 0.001800 NO RMS Displacement 0.008576 0.001200 NO Predicted change in Energy=-2.431206D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.930216 -0.725658 0.489464 2 6 0 1.844643 -1.413912 0.061470 3 6 0 0.661060 -0.728697 -0.442274 4 6 0 0.662571 0.730566 -0.442392 5 6 0 1.848509 1.413167 0.059376 6 6 0 2.932344 0.722538 0.488017 7 1 0 3.824238 -1.234454 0.848548 8 1 0 1.825093 -2.503635 0.063495 9 1 0 1.832365 2.502954 0.059112 10 1 0 3.828176 1.229412 0.845300 11 6 0 -0.500767 1.414445 -0.702818 12 6 0 -0.503408 -1.409017 -0.704664 13 16 0 -1.724102 0.003648 0.753254 14 1 0 -0.605640 -2.460924 -0.463727 15 1 0 -1.249668 -1.085889 -1.424236 16 1 0 -1.248094 1.093596 -1.422193 17 1 0 -0.599597 2.466411 -0.460649 18 8 0 -3.077467 0.002145 0.304671 19 8 0 -1.233251 0.005147 2.090034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354747 0.000000 3 C 2.453001 1.457445 0.000000 4 C 2.851518 2.499991 1.459264 0.000000 5 C 2.435085 2.827083 2.499854 1.457451 0.000000 6 C 1.448198 2.435047 2.851360 2.453079 1.354770 7 H 1.089537 2.137871 3.453651 3.940047 3.396498 8 H 2.136340 1.089900 2.182012 3.473821 3.916874 9 H 3.437211 3.916886 3.473746 2.182037 1.089907 10 H 2.180654 3.396462 3.939881 3.453701 2.137879 11 C 4.215830 3.752957 2.451690 1.374361 2.469825 12 C 3.699012 2.469884 1.373924 2.450736 3.752331 13 S 4.718490 3.901792 2.766698 2.766620 3.902788 14 H 4.052406 2.715871 2.146066 3.434300 4.615741 15 H 4.611230 3.448142 2.177778 2.814282 4.247951 16 H 4.941901 4.248985 2.815291 2.177715 3.447625 17 H 4.852999 4.615607 3.434867 2.146290 2.715321 18 O 6.054428 5.127527 3.881835 3.882858 5.129950 19 O 4.519995 3.949966 3.246464 3.245544 3.950106 6 7 8 9 10 6 C 0.000000 7 H 2.180659 0.000000 8 H 3.437211 2.494737 0.000000 9 H 2.136304 4.308014 5.006596 0.000000 10 H 1.089535 2.463871 4.308039 2.494647 0.000000 11 C 3.699064 5.303685 4.620412 2.684938 4.601158 12 C 4.215496 4.601245 2.685176 4.619816 5.303424 13 S 4.719072 5.685601 4.399888 4.401911 5.686718 14 H 4.853615 4.780179 2.487619 5.554936 5.915307 15 H 4.941290 5.561668 3.698311 4.957726 6.024609 16 H 4.611144 6.025332 4.959013 3.697267 5.561338 17 H 4.051626 5.914450 5.554746 2.487152 4.779210 18 O 6.055610 7.032674 5.511097 5.515505 7.034655 19 O 4.520320 5.353139 4.444582 4.445412 5.354086 11 12 13 14 15 11 C 0.000000 12 C 2.823464 0.000000 13 S 2.367919 2.368806 0.000000 14 H 3.884153 1.083979 2.967509 0.000000 15 H 2.707946 1.085864 2.480653 1.796683 0.000000 16 H 1.085791 2.707854 2.479342 3.737113 2.179487 17 H 1.083995 3.884293 2.967031 4.927339 3.737637 18 O 3.106286 3.104177 1.425772 3.573103 2.741128 19 O 3.212892 3.216033 1.424050 3.605148 3.679772 16 17 18 19 16 H 0.000000 17 H 1.797146 0.000000 18 O 2.742249 3.577452 0.000000 19 O 3.677048 3.600740 2.566839 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 -2.851247 0.724625 0.448863 2 6 0 -1.800570 1.414004 -0.057274 3 6 0 -0.656496 0.730029 -0.646696 4 6 0 -0.656734 -0.729235 -0.647292 5 6 0 -1.802103 -1.413077 -0.060221 6 6 0 -2.852208 -0.723571 0.446991 7 1 0 -3.716989 1.232492 0.872718 8 1 0 -1.781878 2.503744 -0.056247 9 1 0 -1.785068 -2.502848 -0.062108 10 1 0 -3.718997 -1.231375 0.868772 11 6 0 0.484984 -1.411975 -0.992566 12 6 0 0.485010 1.411488 -0.993460 13 16 0 1.810522 -0.000567 0.370489 14 1 0 0.603707 2.463406 -0.760240 15 1 0 1.176801 1.089279 -1.765927 16 1 0 1.177289 -1.090208 -1.764655 17 1 0 0.602221 -2.463933 -0.758718 18 8 0 3.127364 0.002310 -0.176087 19 8 0 1.418979 -0.002962 1.739652 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051404 0.7011496 0.6549126 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 337.7253850027 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000581 -0.000959 -0.000136 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400417826353E-02 A.U. after 15 cycles NFock= 14 Conv=0.99D-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 0.000110592 0.000160823 0.000036935 2 6 -0.000149133 -0.000087428 -0.000124043 3 6 0.000164061 -0.000203581 0.000087489 4 6 0.000036402 0.000532784 0.000106815 5 6 -0.000127776 0.000077070 -0.000111482 6 6 0.000105745 -0.000150524 0.000015205 7 1 -0.000001584 0.000012454 0.000009877 8 1 -0.000002393 0.000007104 -0.000004242 9 1 -0.000011855 -0.000008604 0.000014279 10 1 -0.000006182 -0.000012780 0.000020737 11 6 0.000071383 0.000111251 0.000115468 12 6 -0.000267510 -0.000438445 0.000104401 13 16 -0.000041632 -0.000027420 0.000097469 14 1 0.000017182 -0.000054821 -0.000074899 15 1 0.000010001 -0.000006869 -0.000012325 16 1 -0.000025223 0.000053142 -0.000049901 17 1 0.000010531 0.000021636 -0.000097572 18 8 0.000074440 0.000029906 -0.000081043 19 8 0.000032951 -0.000015699 -0.000053168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532784 RMS 0.000124773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525838 RMS 0.000081432 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03322 0.00581 0.00626 0.01082 0.01218 Eigenvalues --- 0.01359 0.01400 0.01568 0.01871 0.02350 Eigenvalues --- 0.02603 0.02726 0.02730 0.03063 0.03505 Eigenvalues --- 0.03736 0.04020 0.04064 0.04456 0.04991 Eigenvalues --- 0.05520 0.06130 0.07078 0.07597 0.10314 Eigenvalues --- 0.10897 0.10946 0.11291 0.11667 0.12731 Eigenvalues --- 0.15117 0.15570 0.16263 0.26194 0.26457 Eigenvalues --- 0.27102 0.27648 0.27715 0.28095 0.29105 Eigenvalues --- 0.29358 0.31053 0.40840 0.43836 0.45080 Eigenvalues --- 0.48121 0.50314 0.51804 0.56710 0.58747 Eigenvalues --- 0.72268 Eigenvectors required to have negative eigenvalues: R16 R13 D28 D22 D31 1 0.58727 0.52535 0.25479 -0.24332 0.18844 D19 A31 A22 A29 D48 1 -0.18369 -0.14282 -0.13544 -0.12223 0.09045 RFO step: Lambda0=2.396562578D-08 Lambda=-5.71023475D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00273297 RMS(Int)= 0.00000407 Iteration 2 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56010 0.00016 0.00000 0.00037 0.00037 2.56047 R2 2.73670 -0.00007 0.00000 -0.00051 -0.00051 2.73619 R3 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R4 2.75417 -0.00007 0.00000 -0.00020 -0.00020 2.75397 R5 2.05961 -0.00001 0.00000 0.00000 0.00000 2.05962 R6 2.75761 0.00053 0.00000 0.00140 0.00140 2.75901 R7 2.59634 0.00031 0.00000 0.00114 0.00114 2.59748 R8 2.75418 -0.00007 0.00000 -0.00026 -0.00026 2.75393 R9 2.59717 -0.00001 0.00000 -0.00049 -0.00049 2.59667 R10 2.56014 0.00014 0.00000 0.00028 0.00028 2.56042 R11 2.05962 -0.00001 0.00000 -0.00001 -0.00001 2.05961 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 4.47472 0.00009 0.00000 0.00195 0.00195 4.47667 R14 2.05185 0.00003 0.00000 0.00014 0.00014 2.05199 R15 2.04845 0.00000 0.00000 -0.00008 -0.00008 2.04838 R16 4.47639 0.00004 0.00000 0.00069 0.00069 4.47708 R17 2.04842 0.00003 0.00000 -0.00005 -0.00005 2.04837 R18 2.05199 0.00000 0.00000 -0.00003 -0.00003 2.05196 R19 2.69432 -0.00005 0.00000 -0.00007 -0.00007 2.69425 R20 2.69106 -0.00004 0.00000 -0.00027 -0.00027 2.69080 A1 2.10469 0.00005 0.00000 0.00004 0.00004 2.10473 A2 2.12280 -0.00001 0.00000 -0.00006 -0.00006 2.12274 A3 2.05568 -0.00004 0.00000 0.00002 0.00002 2.05570 A4 2.11892 -0.00001 0.00000 0.00034 0.00034 2.11926 A5 2.11968 0.00001 0.00000 -0.00035 -0.00035 2.11933 A6 2.04446 0.00000 0.00000 0.00001 0.00001 2.04447 A7 2.05933 -0.00005 0.00000 -0.00047 -0.00047 2.05886 A8 2.11940 -0.00005 0.00000 -0.00167 -0.00167 2.11773 A9 2.08981 0.00010 0.00000 0.00227 0.00227 2.09208 A10 2.05914 -0.00003 0.00000 -0.00008 -0.00008 2.05907 A11 2.09063 0.00004 0.00000 0.00071 0.00071 2.09134 A12 2.11876 -0.00001 0.00000 -0.00037 -0.00037 2.11839 A13 2.11899 -0.00001 0.00000 0.00021 0.00021 2.11920 A14 2.04448 0.00000 0.00000 -0.00004 -0.00004 2.04444 A15 2.11958 0.00001 0.00000 -0.00016 -0.00016 2.11941 A16 2.10472 0.00004 0.00000 -0.00002 -0.00002 2.10470 A17 2.05567 -0.00003 0.00000 0.00004 0.00004 2.05571 A18 2.12278 -0.00001 0.00000 -0.00002 -0.00002 2.12276 A19 1.59512 -0.00012 0.00000 -0.00040 -0.00040 1.59471 A20 2.16651 0.00002 0.00000 0.00057 0.00057 2.16708 A21 2.11500 0.00001 0.00000 0.00029 0.00029 2.11529 A22 1.44624 0.00004 0.00000 -0.00128 -0.00128 1.44496 A23 1.97547 0.00013 0.00000 0.00184 0.00184 1.97730 A24 1.95199 -0.00004 0.00000 -0.00087 -0.00086 1.95112 A25 1.59472 -0.00020 0.00000 -0.00036 -0.00036 1.59436 A26 2.11531 0.00009 0.00000 0.00051 0.00051 2.11581 A27 2.16722 -0.00007 0.00000 -0.00110 -0.00110 2.16611 A28 1.97503 0.00016 0.00000 0.00236 0.00236 1.97739 A29 1.44671 0.00004 0.00000 -0.00200 -0.00200 1.44472 A30 1.95115 -0.00002 0.00000 0.00050 0.00050 1.95165 A31 1.27722 0.00025 0.00000 0.00191 0.00191 1.27913 A32 1.87292 -0.00007 0.00000 -0.00317 -0.00317 1.86976 A33 1.98071 -0.00009 0.00000 0.00121 0.00121 1.98192 A34 1.87013 -0.00008 0.00000 -0.00235 -0.00235 1.86778 A35 1.98313 -0.00006 0.00000 0.00085 0.00085 1.98398 A36 2.24276 0.00011 0.00000 0.00148 0.00148 2.24424 D1 0.02605 -0.00001 0.00000 -0.00016 -0.00016 0.02589 D2 -3.13356 0.00000 0.00000 0.00007 0.00007 -3.13349 D3 -3.12046 -0.00002 0.00000 -0.00043 -0.00043 -3.12090 D4 0.00311 -0.00001 0.00000 -0.00020 -0.00020 0.00291 D5 0.00067 0.00000 0.00000 -0.00055 -0.00055 0.00013 D6 3.13774 -0.00001 0.00000 -0.00086 -0.00086 3.13688 D7 -3.13618 0.00000 0.00000 -0.00029 -0.00029 -3.13647 D8 0.00088 -0.00001 0.00000 -0.00060 -0.00060 0.00028 D9 -0.02654 0.00002 0.00000 0.00109 0.00109 -0.02545 D10 -2.98459 0.00000 0.00000 0.00008 0.00008 -2.98451 D11 3.13232 0.00001 0.00000 0.00087 0.00087 3.13319 D12 0.17427 -0.00001 0.00000 -0.00014 -0.00014 0.17414 D13 0.00162 -0.00001 0.00000 -0.00130 -0.00130 0.00032 D14 -2.95952 -0.00002 0.00000 -0.00287 -0.00287 -2.96239 D15 2.96288 -0.00001 0.00000 -0.00073 -0.00073 2.96215 D16 0.00175 -0.00002 0.00000 -0.00230 -0.00231 -0.00056 D17 2.15951 0.00008 0.00000 0.00384 0.00384 2.16334 D18 0.09439 -0.00001 0.00000 0.00103 0.00103 0.09541 D19 -2.68667 0.00000 0.00000 0.00125 0.00125 -2.68542 D20 -0.79539 0.00007 0.00000 0.00310 0.00310 -0.79229 D21 -2.86051 -0.00002 0.00000 0.00029 0.00029 -2.86022 D22 0.64161 -0.00001 0.00000 0.00052 0.00052 0.64213 D23 0.02438 0.00000 0.00000 0.00064 0.00064 0.02502 D24 -3.13482 0.00001 0.00000 0.00092 0.00092 -3.13390 D25 2.98246 0.00001 0.00000 0.00236 0.00236 2.98482 D26 -0.17674 0.00002 0.00000 0.00264 0.00264 -0.17411 D27 0.79361 -0.00006 0.00000 -0.00052 -0.00052 0.79309 D28 -0.64314 -0.00002 0.00000 0.00134 0.00134 -0.64180 D29 2.85943 0.00002 0.00000 0.00154 0.00154 2.86097 D30 -2.16121 -0.00007 0.00000 -0.00219 -0.00219 -2.16340 D31 2.68522 -0.00003 0.00000 -0.00032 -0.00032 2.68490 D32 -0.09539 0.00002 0.00000 -0.00012 -0.00012 -0.09552 D33 -0.02619 0.00001 0.00000 0.00029 0.00029 -0.02590 D34 3.12011 0.00002 0.00000 0.00061 0.00061 3.12072 D35 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D36 -0.00312 0.00000 0.00000 0.00032 0.00032 -0.00280 D37 -0.88058 -0.00003 0.00000 0.00149 0.00149 -0.87908 D38 -2.68186 -0.00002 0.00000 0.00279 0.00279 -2.67907 D39 1.02136 0.00000 0.00000 0.00291 0.00291 1.02427 D40 1.28775 0.00000 0.00000 0.00220 0.00220 1.28995 D41 -0.51353 0.00001 0.00000 0.00349 0.00349 -0.51004 D42 -3.09350 0.00003 0.00000 0.00361 0.00361 -3.08989 D43 -3.06253 -0.00003 0.00000 0.00078 0.00078 -3.06175 D44 1.41937 -0.00002 0.00000 0.00208 0.00208 1.42145 D45 -1.16059 0.00000 0.00000 0.00219 0.00219 -1.15840 D46 0.88161 -0.00007 0.00000 -0.00317 -0.00316 0.87845 D47 2.68656 -0.00006 0.00000 -0.00554 -0.00554 2.68103 D48 -1.01723 -0.00007 0.00000 -0.00505 -0.00505 -1.02228 D49 3.06355 -0.00002 0.00000 -0.00201 -0.00200 3.06155 D50 -1.41468 -0.00001 0.00000 -0.00438 -0.00438 -1.41906 D51 1.16471 -0.00002 0.00000 -0.00389 -0.00389 1.16082 D52 -1.28746 -0.00002 0.00000 -0.00221 -0.00221 -1.28967 D53 0.51750 -0.00001 0.00000 -0.00458 -0.00458 0.51291 D54 3.09688 -0.00002 0.00000 -0.00409 -0.00410 3.09279 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.013960 0.001800 NO RMS Displacement 0.002733 0.001200 NO Predicted change in Energy=-2.842275D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.931276 -0.725500 0.487328 2 6 0 1.845091 -1.413705 0.060189 3 6 0 0.660401 -0.728777 -0.441028 4 6 0 0.662211 0.731229 -0.440765 5 6 0 1.848603 1.413295 0.060257 6 6 0 2.933103 0.722427 0.487293 7 1 0 3.825818 -1.234477 0.844842 8 1 0 1.826137 -2.503441 0.061395 9 1 0 1.832374 2.503073 0.061128 10 1 0 3.829023 1.229175 0.844528 11 6 0 -0.500079 1.416132 -0.701807 12 6 0 -0.503598 -1.411794 -0.701640 13 16 0 -1.725843 0.003962 0.752567 14 1 0 -0.603962 -2.463750 -0.460263 15 1 0 -1.250683 -1.089621 -1.420760 16 1 0 -1.248065 1.096100 -1.420977 17 1 0 -0.597955 2.468388 -0.460699 18 8 0 -3.076933 0.003390 0.297284 19 8 0 -1.239699 0.005733 2.090915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354943 0.000000 3 C 2.453310 1.457339 0.000000 4 C 2.851679 2.500181 1.460007 0.000000 5 C 2.434957 2.827002 2.500317 1.457314 0.000000 6 C 1.447928 2.435004 2.851832 2.453227 1.354917 7 H 1.089531 2.138009 3.453847 3.940203 3.396417 8 H 2.136311 1.089902 2.181927 3.474188 3.916801 9 H 3.436992 3.916799 3.474267 2.181882 1.089899 10 H 2.180435 3.396467 3.940355 3.453785 2.138000 11 C 4.216020 3.753457 2.452622 1.374101 2.469222 12 C 3.699054 2.469155 1.374527 2.453510 3.754259 13 S 4.721359 3.903939 2.766900 2.766904 3.904123 14 H 4.051833 2.715019 2.146885 3.436781 4.617087 15 H 4.611091 3.447036 2.177688 2.816921 4.250126 16 H 4.942342 4.249775 2.816508 2.177865 3.447320 17 H 4.853365 4.616324 3.435944 2.146191 2.714823 18 O 6.055243 5.127445 3.879283 3.880162 5.128832 19 O 4.528049 3.956587 3.249711 3.248539 3.955049 6 7 8 9 10 6 C 0.000000 7 H 2.180425 0.000000 8 H 3.437003 2.494551 0.000000 9 H 2.136334 4.307819 5.006518 0.000000 10 H 1.089533 2.463654 4.307815 2.494622 0.000000 11 C 3.698909 5.303889 4.621343 2.683998 4.600786 12 C 4.216559 4.600749 2.683576 4.622203 5.304428 13 S 4.721477 5.688865 4.402426 4.402789 5.689125 14 H 4.853907 4.778846 2.485777 5.556700 5.915364 15 H 4.942494 5.561007 3.696281 4.960713 6.025923 16 H 4.611213 6.025762 4.960327 3.696662 5.561208 17 H 4.051598 5.914847 5.555888 2.485962 4.778850 18 O 6.055877 7.034209 5.511800 5.514116 7.035215 19 O 4.527420 5.361929 4.451321 4.449087 5.361179 11 12 13 14 15 11 C 0.000000 12 C 2.827928 0.000000 13 S 2.368950 2.369170 0.000000 14 H 3.888781 1.083950 2.969709 0.000000 15 H 2.712765 1.085848 2.478922 1.796951 0.000000 16 H 1.085868 2.713154 2.478977 3.743043 2.185722 17 H 1.083953 3.888800 2.969434 4.932141 3.742619 18 O 3.103900 3.102039 1.425737 3.574386 2.735240 19 O 3.214896 3.217078 1.423908 3.607078 3.678558 16 17 18 19 16 H 0.000000 17 H 1.796649 0.000000 18 O 2.737004 3.577161 0.000000 19 O 3.677275 3.603781 2.567595 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 -2.853256 0.723911 0.447447 2 6 0 -1.801937 1.413772 -0.057223 3 6 0 -0.656396 0.730689 -0.644566 4 6 0 -0.656692 -0.729317 -0.645856 5 6 0 -1.802551 -1.413229 -0.060161 6 6 0 -2.853603 -0.724016 0.445875 7 1 0 -3.719760 1.231517 0.870040 8 1 0 -1.784057 2.503526 -0.056150 9 1 0 -1.785189 -2.502989 -0.061738 10 1 0 -3.720466 -1.232135 0.867118 11 6 0 0.484080 -1.412658 -0.992028 12 6 0 0.484717 1.415268 -0.988856 13 16 0 1.811530 -0.000705 0.370392 14 1 0 0.601400 2.467074 -0.754255 15 1 0 1.177512 1.094693 -1.761081 16 1 0 1.177115 -1.091028 -1.763628 17 1 0 0.600409 -2.465064 -0.759943 18 8 0 3.125685 0.001847 -0.182523 19 8 0 1.424614 -0.004451 1.740719 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0047534 0.7007710 0.6542951 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 337.6791466427 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000385 -0.000218 -0.000029 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400217904763E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-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 -0.000066486 -0.000100334 -0.000015464 2 6 0.000099860 0.000009215 0.000044649 3 6 -0.000318107 -0.000279019 0.000033031 4 6 -0.000098228 -0.000101931 -0.000049258 5 6 0.000081498 0.000008238 0.000031052 6 6 -0.000044151 0.000084355 -0.000019896 7 1 0.000002398 -0.000004036 -0.000006679 8 1 0.000000218 -0.000001132 -0.000005713 9 1 -0.000004091 0.000002555 0.000007776 10 1 -0.000000043 0.000003641 -0.000000742 11 6 0.000005502 0.000010092 -0.000062758 12 6 0.000379658 0.000373774 0.000005916 13 16 -0.000108160 -0.000011027 0.000156996 14 1 0.000043711 0.000014894 -0.000039992 15 1 -0.000033328 -0.000045666 -0.000014160 16 1 0.000001819 -0.000001296 -0.000009070 17 1 0.000005520 0.000035617 -0.000027585 18 8 0.000022825 0.000018577 -0.000010215 19 8 0.000029586 -0.000016518 -0.000017888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379658 RMS 0.000101120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000424011 RMS 0.000050314 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03638 0.00284 0.00633 0.01084 0.01219 Eigenvalues --- 0.01365 0.01419 0.01636 0.01900 0.02354 Eigenvalues --- 0.02490 0.02722 0.02730 0.03072 0.03370 Eigenvalues --- 0.03576 0.04046 0.04250 0.04393 0.05000 Eigenvalues --- 0.05523 0.06052 0.07078 0.07516 0.10314 Eigenvalues --- 0.10946 0.10964 0.11291 0.11760 0.12630 Eigenvalues --- 0.15120 0.15569 0.16278 0.26200 0.26458 Eigenvalues --- 0.27103 0.27643 0.27719 0.28096 0.29108 Eigenvalues --- 0.29448 0.31238 0.40711 0.43956 0.45080 Eigenvalues --- 0.48118 0.50354 0.51807 0.56710 0.58756 Eigenvalues --- 0.72276 Eigenvectors required to have negative eigenvalues: R16 R13 D28 D22 D31 1 0.58536 0.52812 0.25973 -0.22728 0.16678 D19 A22 A31 A29 D53 1 -0.14469 -0.13899 -0.13018 -0.12858 -0.11135 RFO step: Lambda0=5.412167681D-07 Lambda=-1.58129098D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077449 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56047 -0.00008 0.00000 -0.00011 -0.00011 2.56036 R2 2.73619 0.00007 0.00000 0.00015 0.00015 2.73634 R3 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R4 2.75397 0.00004 0.00000 0.00001 0.00001 2.75399 R5 2.05962 0.00000 0.00000 -0.00002 -0.00002 2.05960 R6 2.75901 -0.00003 0.00000 -0.00049 -0.00049 2.75852 R7 2.59748 -0.00042 0.00000 -0.00075 -0.00075 2.59673 R8 2.75393 0.00005 0.00000 0.00006 0.00006 2.75398 R9 2.59667 -0.00001 0.00000 0.00030 0.00030 2.59698 R10 2.56042 -0.00005 0.00000 -0.00004 -0.00004 2.56038 R11 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 4.47667 0.00004 0.00000 -0.00159 -0.00159 4.47507 R14 2.05199 0.00001 0.00000 0.00003 0.00003 2.05202 R15 2.04838 0.00003 0.00000 0.00012 0.00012 2.04850 R16 4.47708 0.00006 0.00000 -0.00294 -0.00294 4.47414 R17 2.04837 -0.00003 0.00000 0.00025 0.00025 2.04862 R18 2.05196 0.00002 0.00000 0.00007 0.00007 2.05203 R19 2.69425 -0.00002 0.00000 -0.00001 -0.00001 2.69425 R20 2.69080 -0.00001 0.00000 0.00001 0.00001 2.69081 A1 2.10473 0.00000 0.00000 0.00002 0.00002 2.10476 A2 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12274 A3 2.05570 0.00000 0.00000 -0.00002 -0.00002 2.05568 A4 2.11926 -0.00001 0.00000 -0.00024 -0.00024 2.11902 A5 2.11933 0.00001 0.00000 0.00017 0.00017 2.11950 A6 2.04447 0.00000 0.00000 0.00007 0.00007 2.04454 A7 2.05886 0.00002 0.00000 0.00029 0.00028 2.05914 A8 2.11773 0.00002 0.00000 0.00079 0.00079 2.11852 A9 2.09208 -0.00003 0.00000 -0.00094 -0.00094 2.09114 A10 2.05907 -0.00001 0.00000 0.00001 0.00001 2.05908 A11 2.09134 0.00003 0.00000 -0.00009 -0.00009 2.09125 A12 2.11839 -0.00002 0.00000 0.00005 0.00005 2.11844 A13 2.11920 -0.00001 0.00000 -0.00016 -0.00016 2.11904 A14 2.04444 0.00000 0.00000 0.00008 0.00008 2.04452 A15 2.11941 0.00000 0.00000 0.00009 0.00009 2.11950 A16 2.10470 0.00001 0.00000 0.00007 0.00007 2.10476 A17 2.05571 0.00000 0.00000 -0.00003 -0.00003 2.05568 A18 2.12276 -0.00001 0.00000 -0.00003 -0.00003 2.12273 A19 1.59471 -0.00005 0.00000 -0.00037 -0.00037 1.59434 A20 2.16708 -0.00002 0.00000 0.00023 0.00023 2.16731 A21 2.11529 0.00002 0.00000 -0.00027 -0.00027 2.11502 A22 1.44496 0.00005 0.00000 0.00101 0.00101 1.44597 A23 1.97730 0.00001 0.00000 0.00092 0.00092 1.97822 A24 1.95112 -0.00001 0.00000 -0.00043 -0.00043 1.95069 A25 1.59436 0.00006 0.00000 0.00041 0.00041 1.59477 A26 2.11581 -0.00007 0.00000 -0.00126 -0.00126 2.11456 A27 2.16611 0.00007 0.00000 0.00150 0.00150 2.16762 A28 1.97739 -0.00001 0.00000 0.00075 0.00075 1.97814 A29 1.44472 0.00001 0.00000 0.00160 0.00160 1.44631 A30 1.95165 -0.00001 0.00000 -0.00100 -0.00100 1.95065 A31 1.27913 -0.00008 0.00000 -0.00009 -0.00009 1.27904 A32 1.86976 -0.00003 0.00000 -0.00128 -0.00128 1.86848 A33 1.98192 0.00004 0.00000 0.00136 0.00136 1.98328 A34 1.86778 0.00004 0.00000 0.00052 0.00052 1.86830 A35 1.98398 -0.00002 0.00000 -0.00050 -0.00050 1.98348 A36 2.24424 0.00001 0.00000 -0.00004 -0.00004 2.24420 D1 0.02589 -0.00001 0.00000 0.00019 0.00019 0.02608 D2 -3.13349 -0.00001 0.00000 0.00009 0.00009 -3.13340 D3 -3.12090 0.00000 0.00000 0.00045 0.00045 -3.12045 D4 0.00291 0.00000 0.00000 0.00035 0.00035 0.00326 D5 0.00013 0.00000 0.00000 -0.00025 -0.00025 -0.00013 D6 3.13688 0.00000 0.00000 -0.00036 -0.00036 3.13651 D7 -3.13647 -0.00001 0.00000 -0.00050 -0.00050 -3.13697 D8 0.00028 0.00000 0.00000 -0.00061 -0.00061 -0.00033 D9 -0.02545 0.00001 0.00000 0.00045 0.00045 -0.02501 D10 -2.98451 -0.00002 0.00000 -0.00030 -0.00030 -2.98481 D11 3.13319 0.00001 0.00000 0.00055 0.00055 3.13374 D12 0.17414 -0.00001 0.00000 -0.00020 -0.00020 0.17393 D13 0.00032 0.00000 0.00000 -0.00101 -0.00101 -0.00069 D14 -2.96239 -0.00002 0.00000 -0.00084 -0.00084 -2.96323 D15 2.96215 0.00002 0.00000 -0.00009 -0.00009 2.96206 D16 -0.00056 0.00001 0.00000 0.00008 0.00008 -0.00048 D17 2.16334 -0.00003 0.00000 0.00033 0.00033 2.16368 D18 0.09541 -0.00003 0.00000 -0.00042 -0.00042 0.09499 D19 -2.68542 0.00002 0.00000 0.00244 0.00244 -2.68298 D20 -0.79229 -0.00006 0.00000 -0.00056 -0.00056 -0.79285 D21 -2.86022 -0.00006 0.00000 -0.00131 -0.00131 -2.86154 D22 0.64213 -0.00001 0.00000 0.00155 0.00155 0.64368 D23 0.02502 0.00000 0.00000 0.00099 0.00099 0.02601 D24 -3.13390 0.00000 0.00000 0.00123 0.00123 -3.13267 D25 2.98482 0.00001 0.00000 0.00080 0.00080 2.98562 D26 -0.17411 0.00002 0.00000 0.00104 0.00104 -0.17307 D27 0.79309 0.00004 0.00000 0.00013 0.00013 0.79322 D28 -0.64180 0.00002 0.00000 -0.00083 -0.00083 -0.64262 D29 2.86097 0.00003 0.00000 0.00090 0.00090 2.86187 D30 -2.16340 0.00003 0.00000 0.00031 0.00031 -2.16309 D31 2.68490 0.00001 0.00000 -0.00065 -0.00065 2.68426 D32 -0.09552 0.00002 0.00000 0.00108 0.00108 -0.09444 D33 -0.02590 0.00000 0.00000 -0.00036 -0.00036 -0.02626 D34 3.12072 0.00000 0.00000 -0.00025 -0.00025 3.12047 D35 3.13376 0.00000 0.00000 -0.00061 -0.00061 3.13316 D36 -0.00280 0.00000 0.00000 -0.00049 -0.00049 -0.00329 D37 -0.87908 0.00004 0.00000 -0.00043 -0.00043 -0.87951 D38 -2.67907 0.00002 0.00000 -0.00127 -0.00127 -2.68034 D39 1.02427 -0.00002 0.00000 -0.00125 -0.00125 1.02302 D40 1.28995 0.00003 0.00000 -0.00021 -0.00021 1.28974 D41 -0.51004 0.00000 0.00000 -0.00105 -0.00105 -0.51109 D42 -3.08989 -0.00003 0.00000 -0.00102 -0.00103 -3.09091 D43 -3.06175 0.00003 0.00000 -0.00024 -0.00024 -3.06198 D44 1.42145 0.00001 0.00000 -0.00107 -0.00107 1.42037 D45 -1.15840 -0.00002 0.00000 -0.00105 -0.00105 -1.15945 D46 0.87845 0.00008 0.00000 0.00102 0.00102 0.87947 D47 2.68103 0.00003 0.00000 -0.00050 -0.00049 2.68053 D48 -1.02228 0.00006 0.00000 -0.00053 -0.00053 -1.02281 D49 3.06155 0.00003 0.00000 0.00006 0.00006 3.06161 D50 -1.41906 -0.00003 0.00000 -0.00146 -0.00146 -1.42051 D51 1.16082 0.00001 0.00000 -0.00149 -0.00149 1.15933 D52 -1.28967 0.00002 0.00000 -0.00035 -0.00035 -1.29002 D53 0.51291 -0.00004 0.00000 -0.00186 -0.00186 0.51105 D54 3.09279 0.00000 0.00000 -0.00190 -0.00190 3.09089 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.003623 0.001800 NO RMS Displacement 0.000775 0.001200 YES Predicted change in Energy=-5.199963D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.931336 -0.725575 0.487110 2 6 0 1.845120 -1.413916 0.060454 3 6 0 0.660254 -0.728861 -0.440196 4 6 0 0.661998 0.730886 -0.440487 5 6 0 1.848189 1.413228 0.060726 6 6 0 2.932882 0.722431 0.487322 7 1 0 3.826267 -1.234425 0.843845 8 1 0 1.826202 -2.503643 0.061505 9 1 0 1.831519 2.502993 0.062304 10 1 0 3.828779 1.229262 0.844501 11 6 0 -0.500464 1.415611 -0.702070 12 6 0 -0.503928 -1.410713 -0.700945 13 16 0 -1.725116 0.004111 0.752518 14 1 0 -0.603595 -2.462970 -0.460002 15 1 0 -1.250814 -1.090037 -1.420998 16 1 0 -1.248063 1.095772 -1.421751 17 1 0 -0.597977 2.468213 -0.462043 18 8 0 -3.076132 0.005307 0.297030 19 8 0 -1.239234 0.004166 2.090968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354886 0.000000 3 C 2.453104 1.457346 0.000000 4 C 2.851597 2.500179 1.459748 0.000000 5 C 2.435054 2.827146 2.500132 1.457345 0.000000 6 C 1.448007 2.435041 2.851557 2.453124 1.354897 7 H 1.089536 2.137958 3.453693 3.940120 3.396489 8 H 2.136350 1.089892 2.181970 3.474125 3.916934 9 H 3.437108 3.916934 3.474083 2.181958 1.089894 10 H 2.180486 3.396473 3.940082 3.453705 2.137963 11 C 4.216168 3.753589 2.452469 1.374261 2.469420 12 C 3.698909 2.469365 1.374129 2.452278 3.753297 13 S 4.720744 3.903375 2.765829 2.765823 3.902908 14 H 4.051087 2.714331 2.145890 3.435524 4.615985 15 H 4.611300 3.447377 2.178211 2.817093 4.250372 16 H 4.942512 4.250088 2.816808 2.178154 3.447505 17 H 4.853579 4.616564 3.435827 2.146232 2.714776 18 O 6.054750 5.127269 3.878542 3.878662 5.127087 19 O 4.527531 3.955653 3.248412 3.248242 3.954683 6 7 8 9 10 6 C 0.000000 7 H 2.180488 0.000000 8 H 3.437094 2.494641 0.000000 9 H 2.136363 4.307914 5.006640 0.000000 10 H 1.089535 2.463688 4.307898 2.494649 0.000000 11 C 3.699056 5.304068 4.621360 2.684178 4.600973 12 C 4.215916 4.600874 2.684275 4.621034 5.303793 13 S 4.720515 5.688599 4.402067 4.401188 5.688164 14 H 4.852924 4.778391 2.485465 5.555482 5.914411 15 H 4.942676 5.561215 3.696502 4.960930 6.026102 16 H 4.611317 6.025908 4.960538 3.696825 5.561299 17 H 4.051669 5.915134 5.556088 2.485679 4.778936 18 O 6.054646 7.034135 5.512094 5.511676 7.033889 19 O 4.527045 5.361783 4.450251 4.448499 5.360905 11 12 13 14 15 11 C 0.000000 12 C 2.826326 0.000000 13 S 2.368107 2.367612 0.000000 14 H 3.887496 1.084081 2.968924 0.000000 15 H 2.712591 1.085886 2.479172 1.796484 0.000000 16 H 1.085883 2.712151 2.479264 3.742318 2.185810 17 H 1.084018 3.887414 2.969411 4.931187 3.742584 18 O 3.101810 3.101178 1.425734 3.574763 2.735541 19 O 3.215435 3.215173 1.423913 3.605308 3.678494 16 17 18 19 16 H 0.000000 17 H 1.796454 0.000000 18 O 2.735903 3.575382 0.000000 19 O 3.678435 3.605636 2.567569 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 -2.853403 0.723840 0.446176 2 6 0 -1.802115 1.413588 -0.058557 3 6 0 -0.656156 0.730073 -0.644597 4 6 0 -0.656118 -0.729674 -0.645082 5 6 0 -1.801673 -1.413558 -0.058685 6 6 0 -2.853146 -0.724167 0.446181 7 1 0 -3.720501 1.231529 0.867461 8 1 0 -1.784513 2.503338 -0.058651 9 1 0 -1.783589 -2.503302 -0.058570 10 1 0 -3.719924 -1.232160 0.867755 11 6 0 0.484966 -1.412917 -0.991056 12 6 0 0.485021 1.413408 -0.989564 13 16 0 1.810890 -0.000084 0.370471 14 1 0 0.600731 2.465757 -0.756315 15 1 0 1.177692 1.093755 -1.762337 16 1 0 1.177585 -1.092055 -1.763370 17 1 0 0.601054 -2.465429 -0.759029 18 8 0 3.125013 0.000462 -0.182518 19 8 0 1.424107 -0.000918 1.740846 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053471 0.7009982 0.6545261 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 337.7054599836 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000519 0.000054 -0.000067 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) = 0.400195945298E-02 A.U. after 12 cycles NFock= 11 Conv=0.98D-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 0.000026194 0.000022946 -0.000008270 2 6 -0.000033169 -0.000000670 0.000010198 3 6 0.000153567 0.000069109 0.000002912 4 6 0.000030878 0.000053101 0.000003018 5 6 -0.000018885 0.000001607 -0.000007574 6 6 0.000006417 -0.000014880 0.000010789 7 1 -0.000002123 0.000002544 0.000005786 8 1 -0.000000920 0.000001440 -0.000001777 9 1 0.000004568 -0.000001372 -0.000009152 10 1 -0.000000904 -0.000002088 0.000002012 11 6 -0.000013249 0.000036414 0.000018846 12 6 -0.000118965 -0.000194725 -0.000017167 13 16 -0.000024060 0.000007543 -0.000026791 14 1 -0.000037542 -0.000000086 -0.000006446 15 1 0.000014121 0.000038602 0.000010731 16 1 0.000017283 -0.000020795 -0.000004526 17 1 -0.000010490 0.000002926 0.000007896 18 8 -0.000013539 0.000001111 0.000016460 19 8 0.000020819 -0.000002727 -0.000006945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194725 RMS 0.000041104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186986 RMS 0.000021836 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04195 0.00472 0.00667 0.01089 0.01217 Eigenvalues --- 0.01362 0.01415 0.01614 0.01873 0.02347 Eigenvalues --- 0.02546 0.02727 0.02733 0.03073 0.03473 Eigenvalues --- 0.03561 0.04053 0.04341 0.04541 0.05042 Eigenvalues --- 0.05526 0.06038 0.07077 0.07482 0.10300 Eigenvalues --- 0.10946 0.11007 0.11289 0.11843 0.12618 Eigenvalues --- 0.15122 0.15568 0.16288 0.26205 0.26460 Eigenvalues --- 0.27104 0.27643 0.27727 0.28096 0.29110 Eigenvalues --- 0.29567 0.31391 0.41164 0.44139 0.45080 Eigenvalues --- 0.48122 0.50510 0.51812 0.56881 0.58763 Eigenvalues --- 0.72354 Eigenvectors required to have negative eigenvalues: R16 R13 D28 D22 D31 1 0.58307 0.52865 0.25796 -0.23398 0.17450 D19 A31 A22 A29 R7 1 -0.16226 -0.13540 -0.13115 -0.13042 -0.10879 RFO step: Lambda0=1.134352476D-08 Lambda=-4.36255029D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081203 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56036 0.00003 0.00000 0.00005 0.00005 2.56041 R2 2.73634 -0.00001 0.00000 -0.00004 -0.00004 2.73629 R3 2.05893 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75399 -0.00001 0.00000 -0.00006 -0.00006 2.75392 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75852 0.00005 0.00000 0.00024 0.00024 2.75876 R7 2.59673 0.00019 0.00000 0.00029 0.00029 2.59702 R8 2.75398 -0.00001 0.00000 -0.00006 -0.00006 2.75392 R9 2.59698 0.00002 0.00000 0.00000 0.00000 2.59697 R10 2.56038 0.00001 0.00000 0.00003 0.00003 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 4.47507 0.00001 0.00000 0.00008 0.00008 4.47515 R14 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R15 2.04850 0.00001 0.00000 -0.00004 -0.00004 2.04846 R16 4.47414 0.00001 0.00000 0.00066 0.00066 4.47479 R17 2.04862 0.00000 0.00000 -0.00013 -0.00013 2.04849 R18 2.05203 -0.00001 0.00000 0.00000 0.00000 2.05203 R19 2.69425 0.00001 0.00000 -0.00003 -0.00003 2.69422 R20 2.69081 0.00000 0.00000 0.00004 0.00004 2.69085 A1 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A2 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A3 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05567 A4 2.11902 0.00000 0.00000 0.00003 0.00003 2.11905 A5 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A6 2.04454 0.00000 0.00000 -0.00002 -0.00002 2.04452 A7 2.05914 -0.00001 0.00000 -0.00005 -0.00005 2.05909 A8 2.11852 0.00001 0.00000 -0.00005 -0.00005 2.11847 A9 2.09114 0.00000 0.00000 0.00003 0.00003 2.09118 A10 2.05908 0.00000 0.00000 -0.00001 -0.00001 2.05907 A11 2.09125 0.00001 0.00000 -0.00009 -0.00009 2.09116 A12 2.11844 -0.00001 0.00000 0.00006 0.00006 2.11850 A13 2.11904 0.00000 0.00000 0.00002 0.00002 2.11906 A14 2.04452 0.00000 0.00000 -0.00001 -0.00001 2.04451 A15 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A16 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A17 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05567 A18 2.12273 0.00000 0.00000 0.00001 0.00001 2.12274 A19 1.59434 0.00001 0.00000 -0.00002 -0.00002 1.59432 A20 2.16731 0.00000 0.00000 -0.00036 -0.00036 2.16695 A21 2.11502 -0.00001 0.00000 0.00021 0.00021 2.11523 A22 1.44597 -0.00001 0.00000 0.00005 0.00005 1.44602 A23 1.97822 0.00000 0.00000 -0.00028 -0.00028 1.97794 A24 1.95069 0.00001 0.00000 0.00021 0.00021 1.95090 A25 1.59477 -0.00003 0.00000 -0.00036 -0.00036 1.59441 A26 2.11456 0.00004 0.00000 0.00065 0.00065 2.11520 A27 2.16762 -0.00003 0.00000 -0.00075 -0.00075 2.16687 A28 1.97814 0.00000 0.00000 -0.00023 -0.00023 1.97791 A29 1.44631 -0.00001 0.00000 -0.00018 -0.00018 1.44613 A30 1.95065 0.00000 0.00000 0.00028 0.00028 1.95094 A31 1.27904 0.00004 0.00000 -0.00005 -0.00005 1.27899 A32 1.86848 0.00001 0.00000 0.00115 0.00115 1.86963 A33 1.98328 -0.00002 0.00000 -0.00110 -0.00110 1.98218 A34 1.86830 0.00000 0.00000 0.00078 0.00078 1.86908 A35 1.98348 -0.00001 0.00000 -0.00074 -0.00074 1.98274 A36 2.24420 0.00001 0.00000 0.00000 0.00000 2.24420 D1 0.02608 0.00000 0.00000 -0.00006 -0.00006 0.02602 D2 -3.13340 0.00000 0.00000 -0.00007 -0.00007 -3.13347 D3 -3.12045 0.00000 0.00000 -0.00015 -0.00015 -3.12060 D4 0.00326 0.00000 0.00000 -0.00016 -0.00016 0.00310 D5 -0.00013 0.00000 0.00000 0.00011 0.00011 -0.00002 D6 3.13651 0.00000 0.00000 0.00016 0.00016 3.13668 D7 -3.13697 0.00000 0.00000 0.00019 0.00019 -3.13678 D8 -0.00033 0.00000 0.00000 0.00025 0.00025 -0.00008 D9 -0.02501 -0.00001 0.00000 -0.00026 -0.00026 -0.02527 D10 -2.98481 0.00001 0.00000 0.00015 0.00015 -2.98466 D11 3.13374 0.00000 0.00000 -0.00025 -0.00025 3.13348 D12 0.17393 0.00001 0.00000 0.00016 0.00016 0.17409 D13 -0.00069 0.00000 0.00000 0.00053 0.00053 -0.00016 D14 -2.96323 0.00001 0.00000 0.00077 0.00077 -2.96246 D15 2.96206 -0.00001 0.00000 0.00011 0.00011 2.96218 D16 -0.00048 0.00000 0.00000 0.00035 0.00035 -0.00013 D17 2.16368 0.00001 0.00000 -0.00079 -0.00079 2.16289 D18 0.09499 0.00001 0.00000 -0.00048 -0.00048 0.09451 D19 -2.68298 -0.00002 0.00000 -0.00119 -0.00119 -2.68417 D20 -0.79285 0.00002 0.00000 -0.00036 -0.00036 -0.79321 D21 -2.86154 0.00002 0.00000 -0.00005 -0.00005 -2.86159 D22 0.64368 -0.00001 0.00000 -0.00076 -0.00076 0.64292 D23 0.02601 0.00000 0.00000 -0.00050 -0.00050 0.02551 D24 -3.13267 0.00000 0.00000 -0.00053 -0.00053 -3.13320 D25 2.98562 -0.00001 0.00000 -0.00076 -0.00076 2.98486 D26 -0.17307 -0.00001 0.00000 -0.00079 -0.00079 -0.17386 D27 0.79322 -0.00002 0.00000 0.00006 0.00006 0.79328 D28 -0.64262 -0.00001 0.00000 -0.00001 -0.00001 -0.64264 D29 2.86187 -0.00002 0.00000 -0.00023 -0.00023 2.86164 D30 -2.16309 -0.00001 0.00000 0.00031 0.00031 -2.16277 D31 2.68426 0.00000 0.00000 0.00024 0.00024 2.68450 D32 -0.09444 -0.00001 0.00000 0.00002 0.00002 -0.09441 D33 -0.02626 0.00000 0.00000 0.00018 0.00018 -0.02608 D34 3.12047 0.00000 0.00000 0.00013 0.00013 3.12060 D35 3.13316 0.00000 0.00000 0.00021 0.00021 3.13337 D36 -0.00329 0.00000 0.00000 0.00016 0.00016 -0.00313 D37 -0.87951 -0.00001 0.00000 -0.00025 -0.00025 -0.87976 D38 -2.68034 -0.00002 0.00000 -0.00080 -0.00080 -2.68115 D39 1.02302 -0.00001 0.00000 -0.00090 -0.00090 1.02212 D40 1.28974 -0.00001 0.00000 -0.00062 -0.00062 1.28912 D41 -0.51109 -0.00002 0.00000 -0.00117 -0.00117 -0.51226 D42 -3.09091 -0.00001 0.00000 -0.00127 -0.00127 -3.09218 D43 -3.06198 -0.00001 0.00000 -0.00038 -0.00038 -3.06236 D44 1.42037 -0.00001 0.00000 -0.00093 -0.00093 1.41944 D45 -1.15945 -0.00001 0.00000 -0.00103 -0.00103 -1.16048 D46 0.87947 -0.00002 0.00000 0.00024 0.00024 0.87971 D47 2.68053 -0.00001 0.00000 0.00127 0.00127 2.68181 D48 -1.02281 -0.00002 0.00000 0.00135 0.00135 -1.02146 D49 3.06161 0.00001 0.00000 0.00071 0.00071 3.06232 D50 -1.42051 0.00002 0.00000 0.00174 0.00174 -1.41877 D51 1.15933 0.00001 0.00000 0.00182 0.00182 1.16115 D52 -1.29002 0.00000 0.00000 0.00094 0.00094 -1.28908 D53 0.51105 0.00002 0.00000 0.00197 0.00197 0.51301 D54 3.09089 0.00001 0.00000 0.00205 0.00205 3.09294 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004682 0.001800 NO RMS Displacement 0.000812 0.001200 YES Predicted change in Energy=-2.124579D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.930964 -0.725519 0.487725 2 6 0 1.844893 -1.413880 0.060648 3 6 0 0.660320 -0.728891 -0.440689 4 6 0 0.662049 0.730981 -0.440902 5 6 0 1.848174 1.413280 0.060434 6 6 0 2.932640 0.722464 0.487626 7 1 0 3.825640 -1.234358 0.845111 8 1 0 1.825923 -2.503606 0.061871 9 1 0 1.831690 2.503048 0.061592 10 1 0 3.828461 1.229280 0.845017 11 6 0 -0.500521 1.415599 -0.702278 12 6 0 -0.503913 -1.410858 -0.701722 13 16 0 -1.724753 0.003966 0.752600 14 1 0 -0.604216 -2.463072 -0.461156 15 1 0 -1.250543 -1.089173 -1.421593 16 1 0 -1.247979 1.095396 -1.421951 17 1 0 -0.598382 2.468111 -0.462093 18 8 0 -3.076470 0.004851 0.299246 19 8 0 -1.236757 0.004221 2.090302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354912 0.000000 3 C 2.453118 1.457313 0.000000 4 C 2.851616 2.500220 1.459873 0.000000 5 C 2.435051 2.827162 2.500204 1.457313 0.000000 6 C 1.447984 2.435050 2.851603 2.453124 1.354912 7 H 1.089535 2.137982 3.453697 3.940138 3.396480 8 H 2.136367 1.089892 2.181927 3.474181 3.916950 9 H 3.437097 3.916950 3.474166 2.181921 1.089893 10 H 2.180458 3.396479 3.940126 3.453701 2.137981 11 C 4.216110 3.753527 2.452512 1.374259 2.469434 12 C 3.699035 2.469434 1.374284 2.452544 3.753526 13 S 4.719959 3.902750 2.765790 2.765831 3.902700 14 H 4.051785 2.714998 2.146358 3.435958 4.616533 15 H 4.611154 3.447346 2.177928 2.816509 4.249791 16 H 4.942284 4.249756 2.816471 2.177950 3.447417 17 H 4.853628 4.616568 3.435929 2.146335 2.715021 18 O 6.054605 5.127333 3.879367 3.879641 5.127653 19 O 4.524453 3.953109 3.246886 3.246635 3.952545 6 7 8 9 10 6 C 0.000000 7 H 2.180458 0.000000 8 H 3.437094 2.494659 0.000000 9 H 2.136370 4.307893 5.006657 0.000000 10 H 1.089535 2.463640 4.307890 2.494661 0.000000 11 C 3.699040 5.303993 4.621301 2.684260 4.600969 12 C 4.216101 4.600964 2.684270 4.621293 5.303979 13 S 4.719932 5.687607 4.401400 4.401272 5.687541 14 H 4.853573 4.779088 2.486115 5.556010 5.915080 15 H 4.942283 5.561173 3.696745 4.960247 6.025697 16 H 4.611197 6.025690 4.960183 3.696856 5.561233 17 H 4.051834 5.915152 5.556055 2.486105 4.779140 18 O 6.054739 7.033686 5.512001 5.512487 7.033859 19 O 4.524192 5.358399 4.447890 4.446928 5.357979 11 12 13 14 15 11 C 0.000000 12 C 2.826459 0.000000 13 S 2.368147 2.367959 0.000000 14 H 3.887541 1.084014 2.969021 0.000000 15 H 2.711794 1.085887 2.479303 1.796601 0.000000 16 H 1.085888 2.711766 2.479355 3.741692 2.184571 17 H 1.083996 3.887511 2.969208 4.931186 3.741687 18 O 3.103027 3.102293 1.425717 3.575038 2.737186 19 O 3.214426 3.214795 1.423934 3.605215 3.678193 16 17 18 19 16 H 0.000000 17 H 1.796566 0.000000 18 O 2.737734 3.576060 0.000000 19 O 3.677868 3.604580 2.567573 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 -2.852744 0.723988 0.446653 2 6 0 -1.801563 1.413665 -0.058473 3 6 0 -0.656003 0.730118 -0.645173 4 6 0 -0.656078 -0.729755 -0.645594 5 6 0 -1.801626 -1.413497 -0.059096 6 6 0 -2.852770 -0.723995 0.446343 7 1 0 -3.719498 1.231743 0.868565 8 1 0 -1.783797 2.503412 -0.058389 9 1 0 -1.783858 -2.503245 -0.059397 10 1 0 -3.719508 -1.231897 0.868111 11 6 0 0.485069 -1.412992 -0.991366 12 6 0 0.485269 1.413467 -0.990410 13 16 0 1.810712 -0.000159 0.370505 14 1 0 0.601679 2.465760 -0.757572 15 1 0 1.177676 1.092749 -1.762979 16 1 0 1.177585 -1.091822 -1.763652 17 1 0 0.601417 -2.465425 -0.759215 18 8 0 3.125695 0.000582 -0.180393 19 8 0 1.421753 -0.001173 1.740286 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051822 0.7011427 0.6546628 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 337.7122223663 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000091 0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174651037E-02 A.U. after 12 cycles NFock= 11 Conv=0.57D-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 -0.000001723 -0.000006674 -0.000008751 2 6 0.000006023 0.000003901 0.000000610 3 6 -0.000006732 0.000000158 0.000008544 4 6 -0.000003420 -0.000016715 0.000011682 5 6 0.000008307 -0.000000281 -0.000003087 6 6 -0.000005425 0.000007127 -0.000001505 7 1 -0.000001893 -0.000000634 0.000002784 8 1 0.000000310 0.000000341 0.000000001 9 1 0.000002273 -0.000000235 -0.000002573 10 1 -0.000001516 0.000000733 0.000001733 11 6 -0.000002678 0.000004029 -0.000013224 12 6 0.000025206 -0.000001529 -0.000011331 13 16 -0.000017925 0.000001963 0.000018323 14 1 -0.000001442 0.000004856 -0.000000889 15 1 -0.000005004 -0.000000734 0.000000482 16 1 0.000002860 -0.000000424 -0.000002051 17 1 -0.000000333 0.000004270 0.000001892 18 8 0.000001013 0.000004830 -0.000000925 19 8 0.000002100 -0.000004981 -0.000001715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025206 RMS 0.000006859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013048 RMS 0.000003059 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04077 0.00530 0.00603 0.01095 0.01217 Eigenvalues --- 0.01341 0.01401 0.01564 0.01855 0.02338 Eigenvalues --- 0.02528 0.02725 0.02727 0.03071 0.03448 Eigenvalues --- 0.03528 0.04074 0.04341 0.04581 0.05030 Eigenvalues --- 0.05527 0.05983 0.07068 0.07422 0.10279 Eigenvalues --- 0.10946 0.11023 0.11288 0.11875 0.12665 Eigenvalues --- 0.15122 0.15571 0.16291 0.26220 0.26460 Eigenvalues --- 0.27104 0.27646 0.27729 0.28096 0.29110 Eigenvalues --- 0.29603 0.31728 0.41208 0.44239 0.45080 Eigenvalues --- 0.48119 0.50587 0.51814 0.56940 0.58770 Eigenvalues --- 0.72463 Eigenvectors required to have negative eigenvalues: R16 R13 D28 D22 D31 1 0.58011 0.53024 0.26128 -0.23815 0.17413 D19 A31 A29 A22 R7 1 -0.15933 -0.13094 -0.12985 -0.12877 -0.10346 RFO step: Lambda0=7.223662623D-09 Lambda=-1.74587317D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013044 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 -0.00001 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75392 0.00000 0.00000 -0.00002 -0.00002 2.75390 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05959 R6 2.75876 -0.00001 0.00000 -0.00006 -0.00006 2.75870 R7 2.59702 -0.00001 0.00000 0.00003 0.00003 2.59705 R8 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R9 2.59697 0.00001 0.00000 0.00006 0.00006 2.59703 R10 2.56041 -0.00001 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 4.47515 0.00001 0.00000 -0.00027 -0.00027 4.47488 R14 2.05203 0.00000 0.00000 0.00001 0.00001 2.05204 R15 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R16 4.47479 0.00001 0.00000 -0.00012 -0.00012 4.47467 R17 2.04849 0.00000 0.00000 -0.00001 -0.00001 2.04848 R18 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R19 2.69422 0.00000 0.00000 0.00000 0.00000 2.69422 R20 2.69085 0.00000 0.00000 0.00001 0.00001 2.69085 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A3 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A4 2.11905 0.00000 0.00000 -0.00002 -0.00002 2.11903 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A7 2.05909 0.00000 0.00000 0.00002 0.00002 2.05911 A8 2.11847 0.00000 0.00000 0.00007 0.00007 2.11854 A9 2.09118 0.00000 0.00000 -0.00007 -0.00007 2.09111 A10 2.05907 0.00000 0.00000 0.00002 0.00002 2.05909 A11 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A12 2.11850 0.00000 0.00000 0.00001 0.00001 2.11851 A13 2.11906 0.00000 0.00000 -0.00002 -0.00002 2.11904 A14 2.04451 0.00000 0.00000 0.00003 0.00003 2.04453 A15 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11948 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A18 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12272 A19 1.59432 0.00000 0.00000 0.00003 0.00003 1.59436 A20 2.16695 0.00000 0.00000 -0.00007 -0.00007 2.16688 A21 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A22 1.44602 0.00000 0.00000 0.00014 0.00014 1.44616 A23 1.97794 0.00000 0.00000 0.00003 0.00003 1.97797 A24 1.95090 0.00000 0.00000 0.00000 0.00000 1.95090 A25 1.59441 0.00000 0.00000 0.00002 0.00002 1.59444 A26 2.11520 0.00000 0.00000 0.00001 0.00001 2.11521 A27 2.16687 0.00000 0.00000 0.00002 0.00002 2.16689 A28 1.97791 0.00000 0.00000 -0.00005 -0.00005 1.97786 A29 1.44613 0.00000 0.00000 0.00010 0.00010 1.44623 A30 1.95094 0.00000 0.00000 -0.00005 -0.00005 1.95089 A31 1.27899 -0.00001 0.00000 0.00001 0.00001 1.27900 A32 1.86963 0.00000 0.00000 -0.00013 -0.00013 1.86949 A33 1.98218 0.00000 0.00000 0.00018 0.00018 1.98236 A34 1.86908 0.00000 0.00000 0.00025 0.00025 1.86934 A35 1.98274 0.00000 0.00000 -0.00023 -0.00023 1.98251 A36 2.24420 0.00000 0.00000 -0.00005 -0.00005 2.24415 D1 0.02602 0.00000 0.00000 0.00000 0.00000 0.02602 D2 -3.13347 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D3 -3.12060 0.00000 0.00000 -0.00006 -0.00006 -3.12066 D4 0.00310 0.00000 0.00000 -0.00008 -0.00008 0.00302 D5 -0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00006 D6 3.13668 0.00000 0.00000 -0.00006 -0.00006 3.13661 D7 -3.13678 0.00000 0.00000 0.00002 0.00002 -3.13675 D8 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D9 -0.02527 0.00000 0.00000 -0.00001 -0.00001 -0.02528 D10 -2.98466 0.00000 0.00000 -0.00009 -0.00009 -2.98475 D11 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D12 0.17409 0.00000 0.00000 -0.00008 -0.00008 0.17402 D13 -0.00016 0.00000 0.00000 0.00006 0.00006 -0.00011 D14 -2.96246 0.00000 0.00000 -0.00006 -0.00006 -2.96253 D15 2.96218 0.00000 0.00000 0.00015 0.00015 2.96232 D16 -0.00013 0.00000 0.00000 0.00003 0.00003 -0.00009 D17 2.16289 0.00000 0.00000 0.00009 0.00009 2.16298 D18 0.09451 0.00000 0.00000 0.00013 0.00013 0.09464 D19 -2.68417 0.00000 0.00000 0.00023 0.00023 -2.68394 D20 -0.79321 0.00000 0.00000 0.00000 0.00000 -0.79320 D21 -2.86159 0.00000 0.00000 0.00004 0.00004 -2.86155 D22 0.64292 0.00000 0.00000 0.00014 0.00014 0.64306 D23 0.02551 0.00000 0.00000 -0.00009 -0.00009 0.02542 D24 -3.13320 0.00000 0.00000 -0.00008 -0.00008 -3.13329 D25 2.98486 0.00000 0.00000 0.00002 0.00002 2.98488 D26 -0.17386 0.00000 0.00000 0.00003 0.00003 -0.17382 D27 0.79328 0.00000 0.00000 -0.00001 -0.00001 0.79327 D28 -0.64264 0.00000 0.00000 -0.00020 -0.00020 -0.64284 D29 2.86164 0.00000 0.00000 0.00006 0.00006 2.86170 D30 -2.16277 0.00000 0.00000 -0.00013 -0.00013 -2.16290 D31 2.68450 0.00000 0.00000 -0.00032 -0.00032 2.68417 D32 -0.09441 0.00000 0.00000 -0.00006 -0.00006 -0.09448 D33 -0.02608 0.00000 0.00000 0.00008 0.00008 -0.02599 D34 3.12060 0.00000 0.00000 0.00011 0.00011 3.12071 D35 3.13337 0.00000 0.00000 0.00008 0.00008 3.13345 D36 -0.00313 0.00000 0.00000 0.00010 0.00010 -0.00303 D37 -0.87976 0.00000 0.00000 0.00000 0.00000 -0.87977 D38 -2.68115 0.00000 0.00000 -0.00031 -0.00031 -2.68146 D39 1.02212 0.00000 0.00000 -0.00028 -0.00028 1.02184 D40 1.28912 0.00000 0.00000 -0.00009 -0.00009 1.28904 D41 -0.51226 0.00000 0.00000 -0.00039 -0.00039 -0.51265 D42 -3.09218 0.00000 0.00000 -0.00036 -0.00036 -3.09255 D43 -3.06236 0.00000 0.00000 -0.00003 -0.00003 -3.06239 D44 1.41944 0.00000 0.00000 -0.00034 -0.00034 1.41910 D45 -1.16048 0.00000 0.00000 -0.00031 -0.00031 -1.16079 D46 0.87971 0.00000 0.00000 0.00004 0.00004 0.87975 D47 2.68181 0.00000 0.00000 -0.00016 -0.00016 2.68165 D48 -1.02146 0.00000 0.00000 -0.00019 -0.00019 -1.02165 D49 3.06232 0.00000 0.00000 0.00005 0.00005 3.06237 D50 -1.41877 0.00000 0.00000 -0.00015 -0.00015 -1.41892 D51 1.16115 0.00000 0.00000 -0.00019 -0.00019 1.16096 D52 -1.28908 0.00000 0.00000 0.00004 0.00004 -1.28904 D53 0.51301 0.00000 0.00000 -0.00016 -0.00016 0.51285 D54 3.09294 0.00000 0.00000 -0.00020 -0.00020 3.09274 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000841 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-5.117481D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4599 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,13) 2.3681 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0859 -DE/DX = 0.0 ! ! R15 R(11,17) 1.084 -DE/DX = 0.0 ! ! R16 R(12,13) 2.368 -DE/DX = 0.0 ! ! R17 R(12,14) 1.084 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0859 -DE/DX = 0.0 ! ! R19 R(13,18) 1.4257 -DE/DX = 0.0 ! ! R20 R(13,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.624 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.7812 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4126 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4376 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1423 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9773 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.3795 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.8156 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9761 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8148 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3811 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4131 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1416 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4378 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5943 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.7812 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.6239 -DE/DX = 0.0 ! ! A19 A(4,11,13) 91.348 -DE/DX = 0.0 ! ! A20 A(4,11,16) 124.1568 -DE/DX = 0.0 ! ! A21 A(4,11,17) 121.1937 -DE/DX = 0.0 ! ! A22 A(13,11,16) 82.8509 -DE/DX = 0.0 ! ! A23 A(13,11,17) 113.3274 -DE/DX = 0.0 ! ! A24 A(16,11,17) 111.7784 -DE/DX = 0.0 ! ! A25 A(3,12,13) 91.3532 -DE/DX = 0.0 ! ! A26 A(3,12,14) 121.1922 -DE/DX = 0.0 ! ! A27 A(3,12,15) 124.1525 -DE/DX = 0.0 ! ! A28 A(13,12,14) 113.3257 -DE/DX = 0.0 ! ! A29 A(13,12,15) 82.8574 -DE/DX = 0.0 ! ! A30 A(14,12,15) 111.7804 -DE/DX = 0.0 ! ! A31 A(11,13,12) 73.2806 -DE/DX = 0.0 ! ! A32 A(11,13,18) 107.1217 -DE/DX = 0.0 ! ! A33 A(11,13,19) 113.5704 -DE/DX = 0.0 ! ! A34 A(12,13,18) 107.0906 -DE/DX = 0.0 ! ! A35 A(12,13,19) 113.6026 -DE/DX = 0.0 ! ! A36 A(18,13,19) 128.583 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4908 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.5345 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.7969 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.1777 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0011 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7182 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7241 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0048 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.4478 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -171.0083 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5353 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) 9.9748 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0093 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -169.7367 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 169.7202 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -0.0072 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) 123.9244 -DE/DX = 0.0 ! ! D18 D(2,3,12,14) 5.415 -DE/DX = 0.0 ! ! D19 D(2,3,12,15) -153.7918 -DE/DX = 0.0 ! ! D20 D(4,3,12,13) -45.4474 -DE/DX = 0.0 ! ! D21 D(4,3,12,14) -163.9568 -DE/DX = 0.0 ! ! D22 D(4,3,12,15) 36.8363 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4617 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.5193 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 171.0198 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) -9.9612 -DE/DX = 0.0 ! ! D27 D(3,4,11,13) 45.4516 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -36.8203 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 163.9599 -DE/DX = 0.0 ! ! D30 D(5,4,11,13) -123.9177 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 153.8103 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -5.4094 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4942 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 178.7974 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.5289 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1794 -DE/DX = 0.0 ! ! D37 D(4,11,13,12) -50.4067 -DE/DX = 0.0 ! ! D38 D(4,11,13,18) -153.6184 -DE/DX = 0.0 ! ! D39 D(4,11,13,19) 58.5631 -DE/DX = 0.0 ! ! D40 D(16,11,13,12) 73.8613 -DE/DX = 0.0 ! ! D41 D(16,11,13,18) -29.3504 -DE/DX = 0.0 ! ! D42 D(16,11,13,19) -177.1689 -DE/DX = 0.0 ! ! D43 D(17,11,13,12) -175.4603 -DE/DX = 0.0 ! ! D44 D(17,11,13,18) 81.328 -DE/DX = 0.0 ! ! D45 D(17,11,13,19) -66.4905 -DE/DX = 0.0 ! ! D46 D(3,12,13,11) 50.4036 -DE/DX = 0.0 ! ! D47 D(3,12,13,18) 153.6561 -DE/DX = 0.0 ! ! D48 D(3,12,13,19) -58.5252 -DE/DX = 0.0 ! ! D49 D(14,12,13,11) 175.4578 -DE/DX = 0.0 ! ! D50 D(14,12,13,18) -81.2897 -DE/DX = 0.0 ! ! D51 D(14,12,13,19) 66.5291 -DE/DX = 0.0 ! ! D52 D(15,12,13,11) -73.8589 -DE/DX = 0.0 ! ! D53 D(15,12,13,18) 29.3936 -DE/DX = 0.0 ! ! D54 D(15,12,13,19) 177.2123 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.930964 -0.725519 0.487725 2 6 0 1.844893 -1.413880 0.060648 3 6 0 0.660320 -0.728891 -0.440689 4 6 0 0.662049 0.730981 -0.440902 5 6 0 1.848174 1.413280 0.060434 6 6 0 2.932640 0.722464 0.487626 7 1 0 3.825640 -1.234358 0.845111 8 1 0 1.825923 -2.503606 0.061871 9 1 0 1.831690 2.503048 0.061592 10 1 0 3.828461 1.229280 0.845017 11 6 0 -0.500521 1.415599 -0.702278 12 6 0 -0.503913 -1.410858 -0.701722 13 16 0 -1.724753 0.003966 0.752600 14 1 0 -0.604216 -2.463072 -0.461156 15 1 0 -1.250543 -1.089173 -1.421593 16 1 0 -1.247979 1.095396 -1.421951 17 1 0 -0.598382 2.468111 -0.462093 18 8 0 -3.076470 0.004851 0.299246 19 8 0 -1.236757 0.004221 2.090302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354912 0.000000 3 C 2.453118 1.457313 0.000000 4 C 2.851616 2.500220 1.459873 0.000000 5 C 2.435051 2.827162 2.500204 1.457313 0.000000 6 C 1.447984 2.435050 2.851603 2.453124 1.354912 7 H 1.089535 2.137982 3.453697 3.940138 3.396480 8 H 2.136367 1.089892 2.181927 3.474181 3.916950 9 H 3.437097 3.916950 3.474166 2.181921 1.089893 10 H 2.180458 3.396479 3.940126 3.453701 2.137981 11 C 4.216110 3.753527 2.452512 1.374259 2.469434 12 C 3.699035 2.469434 1.374284 2.452544 3.753526 13 S 4.719959 3.902750 2.765790 2.765831 3.902700 14 H 4.051785 2.714998 2.146358 3.435958 4.616533 15 H 4.611154 3.447346 2.177928 2.816509 4.249791 16 H 4.942284 4.249756 2.816471 2.177950 3.447417 17 H 4.853628 4.616568 3.435929 2.146335 2.715021 18 O 6.054605 5.127333 3.879367 3.879641 5.127653 19 O 4.524453 3.953109 3.246886 3.246635 3.952545 6 7 8 9 10 6 C 0.000000 7 H 2.180458 0.000000 8 H 3.437094 2.494659 0.000000 9 H 2.136370 4.307893 5.006657 0.000000 10 H 1.089535 2.463640 4.307890 2.494661 0.000000 11 C 3.699040 5.303993 4.621301 2.684260 4.600969 12 C 4.216101 4.600964 2.684270 4.621293 5.303979 13 S 4.719932 5.687607 4.401400 4.401272 5.687541 14 H 4.853573 4.779088 2.486115 5.556010 5.915080 15 H 4.942283 5.561173 3.696745 4.960247 6.025697 16 H 4.611197 6.025690 4.960183 3.696856 5.561233 17 H 4.051834 5.915152 5.556055 2.486105 4.779140 18 O 6.054739 7.033686 5.512001 5.512487 7.033859 19 O 4.524192 5.358399 4.447890 4.446928 5.357979 11 12 13 14 15 11 C 0.000000 12 C 2.826459 0.000000 13 S 2.368147 2.367959 0.000000 14 H 3.887541 1.084014 2.969021 0.000000 15 H 2.711794 1.085887 2.479303 1.796601 0.000000 16 H 1.085888 2.711766 2.479355 3.741692 2.184571 17 H 1.083996 3.887511 2.969208 4.931186 3.741687 18 O 3.103027 3.102293 1.425717 3.575038 2.737186 19 O 3.214426 3.214795 1.423934 3.605215 3.678193 16 17 18 19 16 H 0.000000 17 H 1.796566 0.000000 18 O 2.737734 3.576060 0.000000 19 O 3.677868 3.604580 2.567573 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 -2.852744 0.723988 0.446653 2 6 0 -1.801563 1.413665 -0.058473 3 6 0 -0.656003 0.730118 -0.645173 4 6 0 -0.656078 -0.729755 -0.645594 5 6 0 -1.801626 -1.413497 -0.059096 6 6 0 -2.852770 -0.723995 0.446343 7 1 0 -3.719498 1.231743 0.868565 8 1 0 -1.783797 2.503412 -0.058389 9 1 0 -1.783858 -2.503245 -0.059397 10 1 0 -3.719508 -1.231897 0.868111 11 6 0 0.485069 -1.412992 -0.991366 12 6 0 0.485269 1.413467 -0.990410 13 16 0 1.810712 -0.000159 0.370505 14 1 0 0.601679 2.465760 -0.757572 15 1 0 1.177676 1.092749 -1.762979 16 1 0 1.177585 -1.091822 -1.763652 17 1 0 0.601417 -2.465425 -0.759215 18 8 0 3.125695 0.000582 -0.180393 19 8 0 1.421753 -0.001173 1.740286 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051822 0.7011427 0.6546628 ********************************************************************** 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43165 Alpha occ. eigenvalues -- -0.41522 -0.39891 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125502 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172185 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948805 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948765 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172164 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125515 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.849774 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844512 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849771 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412621 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.412611 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.659691 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834113 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824289 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824303 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834115 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672859 19 O 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 C 0.000000 12 C 0.000000 13 S 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.643890 Mulliken charges: 1 1 C -0.125502 2 C -0.172185 3 C 0.051195 4 C 0.051235 5 C -0.172164 6 C -0.125515 7 H 0.150226 8 H 0.155486 9 H 0.155488 10 H 0.150229 11 C -0.412621 12 C -0.412611 13 S 1.340309 14 H 0.165887 15 H 0.175711 16 H 0.175697 17 H 0.165885 18 O -0.672859 19 O -0.643890 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024724 2 C -0.016700 3 C 0.051195 4 C 0.051235 5 C -0.016677 6 C 0.024714 11 C -0.071039 12 C -0.071013 13 S 1.340309 18 O -0.672859 19 O -0.643890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2225 Y= 0.0008 Z= -1.9529 Tot= 3.7681 N-N= 3.377122223663D+02 E-N=-6.035233595521D+02 KE=-3.434123968025D+01 1\1\GINC-CX1-132-1-11\FTS\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\20-Feb-2018\0\ \# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine\\Title Card Required\\0,1\C,2.9309644741,-0.7255188244,0.48772 5246\C,1.8448929156,-1.413879651,0.06064779\C,0.6603203624,-0.72889131 88,-0.4406891039\C,0.6620494184,0.73098102,-0.4409018219\C,1.848174243 9,1.4132804214,0.0604344378\C,2.9326399991,0.7224639869,0.487626079\H, 3.8256397752,-1.2343583679,0.8451107285\H,1.8259225057,-2.5036056718,0 .0618707707\H,1.8316902769,2.5030481028,0.0615918471\H,3.8284610919,1. 2292798167,0.8450171715\C,-0.5005205546,1.4155985989,-0.7022778271\C,- 0.5039130278,-1.4108579112,-0.7017223551\S,-1.7247531725,0.0039663632, 0.7525995374\H,-0.6042155062,-2.4630718019,-0.4611555232\H,-1.25054256 66,-1.0891732825,-1.4215926982\H,-1.2479792716,1.0953964946,-1.4219509 421\H,-0.5983816786,2.4681106712,-0.4620925923\O,-3.0764704078,0.00485 13107,0.2992460777\O,-1.2367565377,0.0042207031,2.0903020581\\Version= ES64L-G09RevD.01\State=1-A\HF=0.0040017\RMSD=5.724e-09\RMSF=6.859e-06\ Dipole=1.208311,-0.0015762,-0.8589197\PG=C01 [X(C8H8O2S1)]\\@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 1 minutes 12.3 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 20 17:16:54 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.9309644741,-0.7255188244,0.487725246 C,0,1.8448929156,-1.413879651,0.06064779 C,0,0.6603203624,-0.7288913188,-0.4406891039 C,0,0.6620494184,0.73098102,-0.4409018219 C,0,1.8481742439,1.4132804214,0.0604344378 C,0,2.9326399991,0.7224639869,0.487626079 H,0,3.8256397752,-1.2343583679,0.8451107285 H,0,1.8259225057,-2.5036056718,0.0618707707 H,0,1.8316902769,2.5030481028,0.0615918471 H,0,3.8284610919,1.2292798167,0.8450171715 C,0,-0.5005205546,1.4155985989,-0.7022778271 C,0,-0.5039130278,-1.4108579112,-0.7017223551 S,0,-1.7247531725,0.0039663632,0.7525995374 H,0,-0.6042155062,-2.4630718019,-0.4611555232 H,0,-1.2505425666,-1.0891732825,-1.4215926982 H,0,-1.2479792716,1.0953964946,-1.4219509421 H,0,-0.5983816786,2.4681106712,-0.4620925923 O,0,-3.0764704078,0.0048513107,0.2992460777 O,0,-1.2367565377,0.0042207031,2.0903020581 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4599 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(11,13) 2.3681 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.0859 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.084 calculate D2E/DX2 analytically ! ! R16 R(12,13) 2.368 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.084 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(13,18) 1.4257 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5942 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.624 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.7812 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4126 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4376 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.1423 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9773 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 121.3795 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.8156 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9761 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.8148 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3811 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4131 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.1416 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4378 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5943 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.7812 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.6239 calculate D2E/DX2 analytically ! ! A19 A(4,11,13) 91.348 calculate D2E/DX2 analytically ! ! A20 A(4,11,16) 124.1568 calculate D2E/DX2 analytically ! ! A21 A(4,11,17) 121.1937 calculate D2E/DX2 analytically ! ! A22 A(13,11,16) 82.8509 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 113.3274 calculate D2E/DX2 analytically ! ! A24 A(16,11,17) 111.7784 calculate D2E/DX2 analytically ! ! A25 A(3,12,13) 91.3532 calculate D2E/DX2 analytically ! ! A26 A(3,12,14) 121.1922 calculate D2E/DX2 analytically ! ! A27 A(3,12,15) 124.1525 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 113.3257 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 82.8574 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 111.7804 calculate D2E/DX2 analytically ! ! A31 A(11,13,12) 73.2806 calculate D2E/DX2 analytically ! ! A32 A(11,13,18) 107.1217 calculate D2E/DX2 analytically ! ! A33 A(11,13,19) 113.5704 calculate D2E/DX2 analytically ! ! A34 A(12,13,18) 107.0906 calculate D2E/DX2 analytically ! ! A35 A(12,13,19) 113.6026 calculate D2E/DX2 analytically ! ! A36 A(18,13,19) 128.583 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.4908 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.5345 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.7969 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.1777 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0011 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7182 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7241 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0048 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.4478 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -171.0083 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.5353 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) 9.9748 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0093 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -169.7367 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 169.7202 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) -0.0072 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,13) 123.9244 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,14) 5.415 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,15) -153.7918 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,13) -45.4474 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,14) -163.9568 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,15) 36.8363 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.4617 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.5193 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 171.0198 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) -9.9612 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,13) 45.4516 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -36.8203 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) 163.9599 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,13) -123.9177 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 153.8103 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) -5.4094 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4942 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 178.7974 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.5289 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.1794 calculate D2E/DX2 analytically ! ! D37 D(4,11,13,12) -50.4067 calculate D2E/DX2 analytically ! ! D38 D(4,11,13,18) -153.6184 calculate D2E/DX2 analytically ! ! D39 D(4,11,13,19) 58.5631 calculate D2E/DX2 analytically ! ! D40 D(16,11,13,12) 73.8613 calculate D2E/DX2 analytically ! ! D41 D(16,11,13,18) -29.3504 calculate D2E/DX2 analytically ! ! D42 D(16,11,13,19) -177.1689 calculate D2E/DX2 analytically ! ! D43 D(17,11,13,12) -175.4603 calculate D2E/DX2 analytically ! ! D44 D(17,11,13,18) 81.328 calculate D2E/DX2 analytically ! ! D45 D(17,11,13,19) -66.4905 calculate D2E/DX2 analytically ! ! D46 D(3,12,13,11) 50.4036 calculate D2E/DX2 analytically ! ! D47 D(3,12,13,18) 153.6561 calculate D2E/DX2 analytically ! ! D48 D(3,12,13,19) -58.5252 calculate D2E/DX2 analytically ! ! D49 D(14,12,13,11) 175.4578 calculate D2E/DX2 analytically ! ! D50 D(14,12,13,18) -81.2897 calculate D2E/DX2 analytically ! ! D51 D(14,12,13,19) 66.5291 calculate D2E/DX2 analytically ! ! D52 D(15,12,13,11) -73.8589 calculate D2E/DX2 analytically ! ! D53 D(15,12,13,18) 29.3936 calculate D2E/DX2 analytically ! ! D54 D(15,12,13,19) 177.2123 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.930964 -0.725519 0.487725 2 6 0 1.844893 -1.413880 0.060648 3 6 0 0.660320 -0.728891 -0.440689 4 6 0 0.662049 0.730981 -0.440902 5 6 0 1.848174 1.413280 0.060434 6 6 0 2.932640 0.722464 0.487626 7 1 0 3.825640 -1.234358 0.845111 8 1 0 1.825923 -2.503606 0.061871 9 1 0 1.831690 2.503048 0.061592 10 1 0 3.828461 1.229280 0.845017 11 6 0 -0.500521 1.415599 -0.702278 12 6 0 -0.503913 -1.410858 -0.701722 13 16 0 -1.724753 0.003966 0.752600 14 1 0 -0.604216 -2.463072 -0.461156 15 1 0 -1.250543 -1.089173 -1.421593 16 1 0 -1.247979 1.095396 -1.421951 17 1 0 -0.598382 2.468111 -0.462093 18 8 0 -3.076470 0.004851 0.299246 19 8 0 -1.236757 0.004221 2.090302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354912 0.000000 3 C 2.453118 1.457313 0.000000 4 C 2.851616 2.500220 1.459873 0.000000 5 C 2.435051 2.827162 2.500204 1.457313 0.000000 6 C 1.447984 2.435050 2.851603 2.453124 1.354912 7 H 1.089535 2.137982 3.453697 3.940138 3.396480 8 H 2.136367 1.089892 2.181927 3.474181 3.916950 9 H 3.437097 3.916950 3.474166 2.181921 1.089893 10 H 2.180458 3.396479 3.940126 3.453701 2.137981 11 C 4.216110 3.753527 2.452512 1.374259 2.469434 12 C 3.699035 2.469434 1.374284 2.452544 3.753526 13 S 4.719959 3.902750 2.765790 2.765831 3.902700 14 H 4.051785 2.714998 2.146358 3.435958 4.616533 15 H 4.611154 3.447346 2.177928 2.816509 4.249791 16 H 4.942284 4.249756 2.816471 2.177950 3.447417 17 H 4.853628 4.616568 3.435929 2.146335 2.715021 18 O 6.054605 5.127333 3.879367 3.879641 5.127653 19 O 4.524453 3.953109 3.246886 3.246635 3.952545 6 7 8 9 10 6 C 0.000000 7 H 2.180458 0.000000 8 H 3.437094 2.494659 0.000000 9 H 2.136370 4.307893 5.006657 0.000000 10 H 1.089535 2.463640 4.307890 2.494661 0.000000 11 C 3.699040 5.303993 4.621301 2.684260 4.600969 12 C 4.216101 4.600964 2.684270 4.621293 5.303979 13 S 4.719932 5.687607 4.401400 4.401272 5.687541 14 H 4.853573 4.779088 2.486115 5.556010 5.915080 15 H 4.942283 5.561173 3.696745 4.960247 6.025697 16 H 4.611197 6.025690 4.960183 3.696856 5.561233 17 H 4.051834 5.915152 5.556055 2.486105 4.779140 18 O 6.054739 7.033686 5.512001 5.512487 7.033859 19 O 4.524192 5.358399 4.447890 4.446928 5.357979 11 12 13 14 15 11 C 0.000000 12 C 2.826459 0.000000 13 S 2.368147 2.367959 0.000000 14 H 3.887541 1.084014 2.969021 0.000000 15 H 2.711794 1.085887 2.479303 1.796601 0.000000 16 H 1.085888 2.711766 2.479355 3.741692 2.184571 17 H 1.083996 3.887511 2.969208 4.931186 3.741687 18 O 3.103027 3.102293 1.425717 3.575038 2.737186 19 O 3.214426 3.214795 1.423934 3.605215 3.678193 16 17 18 19 16 H 0.000000 17 H 1.796566 0.000000 18 O 2.737734 3.576060 0.000000 19 O 3.677868 3.604580 2.567573 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 -2.852744 0.723988 0.446653 2 6 0 -1.801563 1.413665 -0.058473 3 6 0 -0.656003 0.730118 -0.645173 4 6 0 -0.656078 -0.729755 -0.645594 5 6 0 -1.801626 -1.413497 -0.059096 6 6 0 -2.852770 -0.723995 0.446343 7 1 0 -3.719498 1.231743 0.868565 8 1 0 -1.783797 2.503412 -0.058389 9 1 0 -1.783858 -2.503245 -0.059397 10 1 0 -3.719508 -1.231897 0.868111 11 6 0 0.485069 -1.412992 -0.991366 12 6 0 0.485269 1.413467 -0.990410 13 16 0 1.810712 -0.000159 0.370505 14 1 0 0.601679 2.465760 -0.757572 15 1 0 1.177676 1.092749 -1.762979 16 1 0 1.177585 -1.091822 -1.763652 17 1 0 0.601417 -2.465425 -0.759215 18 8 0 3.125695 0.000582 -0.180393 19 8 0 1.421753 -0.001173 1.740286 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051822 0.7011427 0.6546628 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 337.7122223663 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: "chk.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) = 0.400174651031E-02 A.U. after 2 cycles NFock= 1 Conv=0.84D-09 -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=3.33D-01 Max=5.63D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.74D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.09D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.87D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.10D-08 Max=3.37D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.11D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43165 Alpha occ. eigenvalues -- -0.41522 -0.39891 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125503 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172185 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948805 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948765 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172164 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125515 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.849774 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844512 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849771 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412621 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.412611 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.659691 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834113 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824289 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824303 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834115 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672859 19 O 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 C 0.000000 12 C 0.000000 13 S 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.643890 Mulliken charges: 1 1 C -0.125503 2 C -0.172185 3 C 0.051195 4 C 0.051235 5 C -0.172164 6 C -0.125515 7 H 0.150226 8 H 0.155486 9 H 0.155488 10 H 0.150229 11 C -0.412621 12 C -0.412611 13 S 1.340309 14 H 0.165887 15 H 0.175711 16 H 0.175697 17 H 0.165885 18 O -0.672859 19 O -0.643890 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024724 2 C -0.016700 3 C 0.051195 4 C 0.051235 5 C -0.016677 6 C 0.024714 11 C -0.071039 12 C -0.071013 13 S 1.340309 18 O -0.672859 19 O -0.643890 APT charges: 1 1 C -0.161524 2 C -0.166509 3 C -0.081975 4 C -0.081874 5 C -0.166486 6 C -0.161559 7 H 0.190461 8 H 0.179004 9 H 0.179005 10 H 0.190461 11 C -0.264819 12 C -0.264770 13 S 1.671497 14 H 0.220286 15 H 0.123290 16 H 0.123288 17 H 0.220282 18 O -0.955767 19 O -0.792351 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028937 2 C 0.012496 3 C -0.081975 4 C -0.081874 5 C 0.012518 6 C 0.028901 11 C 0.078751 12 C 0.078806 13 S 1.671497 18 O -0.955767 19 O -0.792351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2225 Y= 0.0008 Z= -1.9529 Tot= 3.7681 N-N= 3.377122223663D+02 E-N=-6.035233595206D+02 KE=-3.434123967897D+01 Exact polarizability: 160.770 0.016 107.370 -19.762 0.003 61.761 Approx polarizability: 131.059 0.017 83.329 -27.285 -0.006 56.607 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 --- -486.4436 -1.8437 -1.5102 -0.0428 -0.0181 0.7663 Low frequencies --- 2.0653 73.6327 77.7221 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2116333 77.6766036 29.4635937 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 -- -486.4436 73.6327 77.7221 Red. masses -- 5.9709 7.6312 6.2055 Frc consts -- 0.8324 0.0244 0.0221 IR Inten -- 10.1851 3.4694 1.5965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 0.06 -0.04 0.13 2 6 0.02 -0.01 -0.03 0.10 0.00 0.02 0.11 -0.05 0.21 3 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 0.03 -0.04 0.06 4 6 -0.04 0.05 0.04 0.03 0.00 -0.11 -0.03 -0.04 -0.06 5 6 0.02 0.01 -0.03 0.10 0.00 0.02 -0.11 -0.05 -0.21 6 6 -0.01 0.02 -0.01 0.19 0.00 0.21 -0.07 -0.04 -0.13 7 1 0.01 0.01 -0.01 0.26 0.00 0.35 0.12 -0.04 0.24 8 1 0.02 -0.02 -0.02 0.09 0.00 0.00 0.20 -0.05 0.39 9 1 0.02 0.02 -0.02 0.08 0.00 -0.01 -0.20 -0.05 -0.39 10 1 0.01 -0.01 -0.01 0.26 0.00 0.35 -0.12 -0.04 -0.24 11 6 0.23 0.16 0.24 0.03 0.01 -0.15 -0.05 -0.07 -0.05 12 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 0.05 -0.07 0.05 13 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 0.03 0.00 14 1 0.27 -0.20 0.38 0.05 -0.01 -0.17 0.10 -0.08 0.10 15 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 -0.04 -0.04 -0.04 16 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 0.04 -0.04 0.05 17 1 0.27 0.20 0.38 0.04 0.01 -0.17 -0.10 -0.08 -0.10 18 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 -0.16 0.00 19 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 0.42 0.00 4 5 6 A A A Frequencies -- 97.9629 149.9107 165.3543 Red. masses -- 6.5268 10.1541 4.0974 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4839 4.9896 16.5209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 -0.06 0.18 0.00 0.10 0.04 -0.01 0.10 2 6 -0.15 0.01 -0.08 0.07 0.00 -0.12 0.03 0.00 0.11 3 6 -0.05 0.10 -0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 4 6 0.05 0.10 0.01 0.04 0.00 -0.17 0.03 0.02 0.05 5 6 0.15 0.01 0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 6 6 0.09 -0.08 0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 7 1 -0.16 -0.14 -0.13 0.25 0.00 0.25 0.10 -0.02 0.25 8 1 -0.28 0.01 -0.16 0.03 0.00 -0.21 0.08 0.00 0.23 9 1 0.28 0.01 0.16 0.03 0.00 -0.22 -0.08 0.00 -0.23 10 1 0.16 -0.14 0.13 0.25 0.00 0.24 -0.10 -0.02 -0.25 11 6 0.09 0.18 -0.04 0.08 0.00 -0.04 0.12 0.05 0.25 12 6 -0.09 0.18 0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 13 16 0.00 -0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 14 1 -0.17 0.18 0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 15 1 -0.01 0.22 0.10 0.17 0.00 0.03 -0.11 -0.07 -0.19 16 1 0.01 0.22 -0.10 0.17 0.00 0.03 0.11 -0.07 0.19 17 1 0.17 0.18 -0.07 0.06 0.00 -0.03 0.14 0.08 0.40 18 8 0.00 -0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 19 8 0.00 0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 7 8 9 A A A Frequencies -- 227.6210 241.4257 287.6604 Red. masses -- 5.2893 13.2096 3.8462 Frc consts -- 0.1615 0.4536 0.1875 IR Inten -- 5.2484 83.7738 24.9355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 0.03 0.00 0.05 2 6 0.14 0.01 0.18 0.06 -0.04 -0.04 -0.04 -0.01 -0.11 3 6 0.13 0.01 0.15 0.04 -0.11 0.03 0.03 0.01 -0.01 4 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 0.03 -0.01 -0.01 5 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 -0.04 0.01 -0.11 6 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 0.03 0.00 0.05 7 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 0.06 0.00 0.11 8 1 0.24 0.00 0.37 0.09 -0.04 -0.10 -0.12 -0.01 -0.26 9 1 0.24 0.00 0.37 -0.09 -0.04 0.10 -0.12 0.01 -0.26 10 1 -0.09 0.00 -0.32 0.01 0.07 0.15 0.06 0.00 0.11 11 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 0.01 -0.13 0.18 12 6 0.04 0.05 -0.03 0.15 -0.15 0.19 0.01 0.13 0.18 13 16 -0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 0.02 14 1 0.02 0.07 -0.11 0.17 -0.17 0.30 -0.11 0.11 0.33 15 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 0.15 0.28 0.25 16 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 0.15 -0.28 0.25 17 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 -0.11 -0.11 0.33 18 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 -0.17 19 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 -0.08 10 11 12 A A A Frequencies -- 366.1977 410.2152 442.5109 Red. masses -- 3.6333 2.5420 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4929 0.5065 0.9947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.06 -0.08 -0.09 0.07 -0.07 0.14 2 6 -0.06 0.02 -0.03 -0.03 0.02 0.08 -0.08 0.01 -0.10 3 6 -0.05 0.00 0.04 0.03 0.14 0.06 -0.01 0.10 -0.08 4 6 -0.05 0.00 0.04 -0.03 0.14 -0.06 0.01 0.10 0.08 5 6 -0.06 -0.02 -0.03 0.03 0.02 -0.08 0.08 0.01 0.10 6 6 -0.03 0.00 0.03 0.06 -0.08 0.09 -0.07 -0.07 -0.14 7 1 -0.03 0.00 0.04 -0.19 -0.14 -0.29 0.22 -0.10 0.49 8 1 -0.10 0.02 -0.13 -0.12 0.02 0.15 -0.20 0.01 -0.14 9 1 -0.10 -0.02 -0.13 0.12 0.02 -0.15 0.20 0.01 0.14 10 1 -0.03 0.00 0.04 0.19 -0.14 0.29 -0.22 -0.10 -0.49 11 6 0.07 0.22 -0.04 -0.11 -0.04 0.07 -0.11 -0.03 -0.02 12 6 0.07 -0.22 -0.04 0.11 -0.04 -0.07 0.11 -0.03 0.02 13 16 0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 14 1 0.27 -0.21 -0.21 0.35 -0.06 -0.18 0.21 -0.03 -0.03 15 1 -0.05 -0.46 -0.06 -0.06 -0.26 -0.14 0.10 -0.13 0.04 16 1 -0.05 0.46 -0.06 0.06 -0.26 0.14 -0.10 -0.13 -0.04 17 1 0.27 0.21 -0.21 -0.35 -0.06 0.18 -0.21 -0.03 0.03 18 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2666 486.3256 558.3638 Red. masses -- 2.9829 4.8320 6.7790 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.1019 0.3609 1.1513 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.03 -0.14 0.13 0.10 0.25 0.02 -0.12 2 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 0.05 0.35 -0.01 3 6 0.10 0.01 0.23 -0.18 -0.02 0.09 -0.16 0.02 0.05 4 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 -0.16 -0.02 0.05 5 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 0.05 -0.35 -0.01 6 6 0.04 0.00 0.03 0.14 0.13 -0.10 0.25 -0.02 -0.12 7 1 -0.01 -0.01 -0.06 -0.17 -0.02 0.19 0.14 -0.20 -0.05 8 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 0.06 0.33 0.03 9 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 0.06 -0.33 0.03 10 1 -0.01 0.01 -0.06 0.17 -0.02 -0.19 0.14 0.20 -0.05 11 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 -0.14 0.05 0.08 12 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 -0.14 -0.05 0.08 13 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 0.10 15 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 -0.15 -0.06 0.08 16 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 -0.15 0.06 0.08 17 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 0.10 18 8 -0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 19 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 708.2552 729.4141 741.3082 Red. masses -- 3.1353 1.1332 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0285 3.3447 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.06 -0.01 0.00 -0.01 -0.02 0.01 0.00 2 6 0.00 -0.02 -0.04 -0.02 0.01 -0.02 -0.01 0.00 0.01 3 6 0.12 -0.03 0.26 0.00 0.00 -0.01 0.01 0.00 0.02 4 6 -0.12 -0.03 -0.26 0.00 0.00 -0.01 -0.01 0.00 -0.02 5 6 0.00 -0.02 0.04 -0.02 -0.01 -0.02 0.01 0.00 -0.01 6 6 -0.04 0.00 -0.06 -0.01 0.00 -0.01 0.02 0.01 0.00 7 1 0.06 0.03 0.07 0.09 0.00 0.21 -0.02 -0.01 0.01 8 1 -0.20 -0.01 -0.53 0.09 0.00 0.22 0.02 0.00 0.06 9 1 0.20 -0.01 0.53 0.09 0.00 0.22 -0.02 0.00 -0.06 10 1 -0.06 0.03 -0.07 0.09 0.00 0.21 0.02 -0.01 -0.01 11 6 0.02 0.04 0.03 0.02 0.02 0.05 -0.02 -0.01 -0.04 12 6 -0.02 0.04 -0.03 0.02 -0.02 0.05 0.02 -0.01 0.04 13 16 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.01 0.00 14 1 0.02 0.06 -0.17 -0.18 0.10 -0.38 -0.22 0.13 -0.45 15 1 -0.16 -0.06 -0.12 0.27 -0.15 0.31 0.28 -0.17 0.34 16 1 0.16 -0.06 0.12 0.27 0.15 0.32 -0.28 -0.17 -0.34 17 1 -0.02 0.06 0.17 -0.19 -0.10 -0.38 0.22 0.13 0.45 18 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0196 820.6268 859.5082 Red. masses -- 1.2593 5.6164 2.7385 Frc consts -- 0.4904 2.2284 1.1920 IR Inten -- 73.9627 2.3850 6.3456 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.27 -0.16 -0.13 -0.05 0.03 0.03 2 6 0.03 0.00 0.06 0.06 0.22 -0.03 -0.09 0.14 0.05 3 6 -0.02 0.00 -0.05 -0.11 0.01 0.05 0.03 0.13 -0.05 4 6 -0.02 0.00 -0.05 0.11 0.01 -0.05 0.03 -0.13 -0.05 5 6 0.03 0.00 0.06 -0.06 0.22 0.03 -0.09 -0.14 0.05 6 6 0.02 0.00 0.05 -0.27 -0.16 0.13 -0.05 -0.03 0.03 7 1 -0.24 0.00 -0.49 0.29 -0.05 -0.14 -0.14 -0.10 0.00 8 1 -0.12 0.00 -0.26 -0.06 0.20 0.09 -0.20 0.14 0.09 9 1 -0.12 0.00 -0.26 0.06 0.20 -0.09 -0.20 -0.14 0.09 10 1 -0.24 0.00 -0.49 -0.29 -0.05 0.14 -0.14 0.10 0.00 11 6 0.00 0.03 0.02 0.14 -0.05 -0.08 0.10 -0.10 -0.03 12 6 0.00 -0.03 0.02 -0.14 -0.05 0.08 0.10 0.10 -0.03 13 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 14 1 -0.13 0.02 -0.11 -0.06 -0.03 -0.09 0.53 0.03 0.04 15 1 0.20 -0.04 0.20 -0.22 -0.25 0.07 0.13 -0.14 0.07 16 1 0.20 0.04 0.20 0.22 -0.25 -0.07 0.13 0.14 0.07 17 1 -0.13 -0.02 -0.11 0.06 -0.03 0.09 0.53 -0.03 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 19 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 22 23 24 A A A Frequencies -- 894.3115 944.5315 955.8743 Red. masses -- 1.4650 1.5137 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1321 5.6611 7.1847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.06 -0.04 0.02 -0.02 0.02 0.02 0.03 2 6 -0.03 -0.03 -0.10 -0.02 0.06 0.05 0.04 -0.09 0.00 3 6 0.03 0.00 0.06 0.02 -0.01 0.01 -0.04 0.02 -0.05 4 6 -0.03 0.00 -0.06 0.02 0.01 0.01 0.04 0.02 0.05 5 6 0.03 -0.03 0.10 -0.02 -0.06 0.05 -0.04 -0.09 0.00 6 6 0.03 0.01 0.06 -0.04 -0.02 -0.02 -0.02 0.02 -0.03 7 1 0.16 0.03 0.31 0.04 -0.04 0.22 -0.03 0.14 -0.20 8 1 0.27 -0.03 0.48 -0.13 0.06 -0.15 0.05 -0.08 -0.11 9 1 -0.27 -0.03 -0.48 -0.13 -0.06 -0.15 -0.05 -0.08 0.12 10 1 -0.16 0.03 -0.31 0.04 0.04 0.22 0.02 0.14 0.20 11 6 0.01 0.03 -0.01 0.05 0.07 -0.07 0.04 0.07 -0.07 12 6 -0.01 0.03 0.01 0.05 -0.07 -0.07 -0.04 0.07 0.07 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.11 0.02 -0.06 -0.31 -0.05 0.20 0.33 0.06 -0.21 15 1 -0.14 -0.08 -0.08 0.30 0.39 0.01 -0.30 -0.39 -0.01 16 1 0.14 -0.08 0.08 0.30 -0.39 0.01 0.30 -0.39 0.01 17 1 -0.11 0.02 0.06 -0.31 0.05 0.20 -0.33 0.06 0.21 18 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6731 976.2091 985.6482 Red. masses -- 1.6687 2.9064 1.6946 Frc consts -- 0.8998 1.6319 0.9700 IR Inten -- 21.2977 194.9585 0.0190 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 -0.06 0.00 -0.13 2 6 -0.06 0.04 -0.08 0.04 0.00 0.07 0.05 -0.01 0.08 3 6 0.01 -0.01 0.01 -0.03 0.02 -0.05 -0.01 0.00 -0.03 4 6 0.01 0.00 0.01 -0.03 -0.02 -0.05 0.01 0.00 0.03 5 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 -0.05 -0.01 -0.08 6 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 0.06 0.00 0.13 7 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 0.26 0.03 0.51 8 1 0.17 0.03 0.43 -0.19 0.01 -0.30 -0.15 -0.01 -0.33 9 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 0.15 -0.01 0.33 10 1 -0.19 0.03 -0.32 0.08 0.01 0.17 -0.26 0.03 -0.51 11 6 0.04 0.00 -0.02 0.03 -0.05 0.05 0.01 0.01 -0.01 12 6 0.04 0.00 -0.02 0.03 0.05 0.06 -0.01 0.01 0.01 13 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 14 1 -0.18 0.05 -0.07 -0.02 0.15 -0.39 0.06 0.00 -0.02 15 1 -0.03 0.22 -0.16 -0.25 -0.06 -0.17 -0.02 -0.07 0.03 16 1 -0.04 -0.21 -0.16 -0.25 0.06 -0.17 0.02 -0.07 -0.03 17 1 -0.18 -0.05 -0.08 -0.02 -0.15 -0.39 -0.06 0.00 0.02 18 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 19 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1595 1049.1346 1103.5206 Red. masses -- 1.7304 1.1966 1.8017 Frc consts -- 1.0715 0.7760 1.2927 IR Inten -- 38.3236 2.1896 3.3071 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 0.15 0.03 2 6 0.01 -0.03 -0.02 0.00 0.01 0.01 0.02 0.06 -0.01 3 6 0.01 0.00 0.03 0.00 0.00 -0.03 0.01 -0.04 -0.01 4 6 0.01 0.00 0.03 0.00 0.00 0.03 0.01 0.04 -0.01 5 6 0.01 0.03 -0.02 0.00 0.01 -0.01 0.02 -0.06 -0.01 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.15 0.03 7 1 0.02 0.05 -0.03 -0.01 -0.03 0.02 0.02 0.31 -0.01 8 1 0.09 -0.03 0.05 -0.03 0.01 -0.01 0.53 0.06 -0.27 9 1 0.09 0.03 0.05 0.03 0.01 0.01 0.53 -0.06 -0.27 10 1 0.02 -0.05 -0.03 0.01 -0.03 -0.02 0.02 -0.31 -0.01 11 6 -0.07 0.02 -0.04 -0.06 -0.02 -0.06 0.00 -0.01 0.01 12 6 -0.07 -0.02 -0.04 0.06 -0.02 0.06 0.00 0.01 0.01 13 16 -0.06 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.25 -0.15 0.35 -0.29 0.11 -0.31 0.04 0.01 -0.03 15 1 0.30 -0.19 0.35 -0.32 0.22 -0.38 -0.05 -0.03 -0.02 16 1 0.30 0.19 0.35 0.32 0.22 0.38 -0.05 0.03 -0.02 17 1 0.25 0.14 0.36 0.29 0.11 0.31 0.04 -0.01 -0.03 18 8 0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0143 1193.3608 1223.1890 Red. masses -- 1.3488 1.0583 17.7464 Frc consts -- 1.0786 0.8880 15.6440 IR Inten -- 11.2431 1.5617 220.8380 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 -0.07 0.00 0.02 0.01 -0.01 0.00 0.01 0.00 3 6 -0.04 0.07 0.03 -0.02 0.04 0.01 0.00 0.00 0.01 4 6 0.04 0.07 -0.03 -0.02 -0.04 0.01 0.00 0.00 0.01 5 6 0.00 -0.07 0.00 0.02 -0.01 -0.01 0.00 -0.01 0.00 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.24 0.51 -0.11 0.26 0.57 -0.13 0.01 0.02 0.01 8 1 -0.30 -0.06 0.15 -0.26 0.02 0.13 0.00 0.01 0.02 9 1 0.30 -0.05 -0.15 -0.26 -0.02 0.13 0.00 -0.01 0.02 10 1 -0.24 0.51 0.11 0.26 -0.57 -0.13 0.01 -0.02 0.01 11 6 0.01 -0.05 0.01 0.01 0.00 0.00 0.02 -0.01 -0.01 12 6 -0.01 -0.05 -0.01 0.01 0.00 0.00 0.02 0.01 -0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 14 1 -0.17 -0.03 0.06 -0.03 0.00 0.00 -0.05 0.02 -0.02 15 1 0.03 0.05 0.01 0.01 0.04 -0.01 -0.13 0.13 -0.19 16 1 -0.03 0.05 -0.01 0.01 -0.04 -0.01 -0.13 -0.13 -0.19 17 1 0.17 -0.03 -0.06 -0.03 0.00 0.00 -0.05 -0.02 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 34 35 36 A A A Frequencies -- 1268.8161 1304.7080 1314.1254 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4129 56.0043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.02 0.00 0.01 -0.05 -0.01 2 6 0.01 0.03 0.00 0.04 -0.03 -0.02 -0.01 -0.02 0.00 3 6 0.05 -0.08 -0.03 0.02 0.05 0.00 -0.06 0.01 0.03 4 6 -0.05 -0.08 0.03 -0.02 0.05 0.00 -0.06 -0.01 0.03 5 6 -0.01 0.03 0.00 -0.04 -0.03 0.02 -0.01 0.02 0.00 6 6 0.00 0.03 0.00 0.00 0.02 0.00 0.01 0.05 -0.01 7 1 -0.05 -0.07 0.02 -0.10 -0.20 0.05 0.05 0.03 -0.02 8 1 -0.61 0.04 0.29 0.00 -0.02 0.00 0.18 -0.02 -0.09 9 1 0.61 0.04 -0.29 0.00 -0.02 0.00 0.18 0.02 -0.09 10 1 0.05 -0.07 -0.02 0.10 -0.20 -0.05 0.05 -0.03 -0.02 11 6 0.00 0.03 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 12 6 0.00 0.03 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 1 0.07 0.01 0.00 -0.43 -0.01 0.28 0.38 0.01 -0.26 15 1 -0.05 -0.12 0.00 -0.15 -0.39 0.02 0.19 0.45 0.00 16 1 0.05 -0.12 0.00 0.15 -0.39 -0.02 0.19 -0.45 0.00 17 1 -0.07 0.01 0.00 0.43 -0.01 -0.28 0.38 -0.01 -0.26 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7656 1381.9480 1449.2879 Red. masses -- 2.0052 1.9508 6.6473 Frc consts -- 2.1683 2.1951 8.2263 IR Inten -- 0.1100 1.8989 28.9276 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 -0.02 0.15 0.01 -0.03 0.17 0.02 2 6 0.10 -0.08 -0.05 0.06 0.00 -0.03 0.19 -0.11 -0.10 3 6 -0.06 0.08 0.04 0.05 -0.07 -0.02 -0.17 0.36 0.08 4 6 0.06 0.08 -0.04 0.05 0.07 -0.02 -0.17 -0.36 0.08 5 6 -0.10 -0.08 0.05 0.06 0.00 -0.03 0.19 0.11 -0.10 6 6 -0.04 0.07 0.02 -0.02 -0.15 0.01 -0.03 -0.17 0.02 7 1 -0.20 -0.45 0.10 -0.13 -0.14 0.06 -0.22 -0.31 0.11 8 1 -0.19 -0.05 0.09 -0.47 0.02 0.23 0.02 -0.04 0.00 9 1 0.19 -0.05 -0.09 -0.47 -0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 -0.10 -0.13 0.14 0.06 -0.22 0.31 0.11 11 6 0.06 -0.06 -0.01 -0.07 0.04 0.03 0.04 0.02 -0.02 12 6 -0.06 -0.06 0.01 -0.07 -0.04 0.03 0.04 -0.02 -0.02 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.17 -0.04 -0.14 0.26 -0.04 -0.17 -0.26 0.03 0.10 15 1 0.10 0.31 0.02 0.01 0.21 -0.01 0.02 0.07 -0.02 16 1 -0.10 0.31 -0.02 0.01 -0.21 -0.01 0.02 -0.07 -0.02 17 1 -0.17 -0.04 0.14 0.26 0.04 -0.17 -0.26 -0.03 0.10 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.4642 1640.6608 1652.0279 Red. masses -- 7.0171 9.5788 9.8628 Frc consts -- 9.7093 15.1914 15.8594 IR Inten -- 73.3061 3.5672 2.3297 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.04 -0.09 -0.05 0.04 0.28 0.32 -0.14 2 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 3 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.06 0.05 4 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.06 0.05 5 6 -0.16 0.05 0.07 0.00 0.05 0.01 -0.29 0.21 0.14 6 6 0.08 -0.02 -0.04 0.08 -0.05 -0.04 0.28 -0.32 -0.14 7 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 8 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 9 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 10 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 11 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 12 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 13 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.06 0.03 15 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 16 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 17 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.07 0.03 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2777 2698.7342 2702.1354 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8924 4.6943 4.7117 IR Inten -- 0.4880 17.2517 90.0250 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 9 1 -0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 10 1 -0.03 -0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.02 -0.02 -0.01 0.03 0.04 -0.04 0.03 0.04 -0.04 12 6 -0.01 -0.02 0.01 -0.03 0.04 0.04 0.03 -0.04 -0.04 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.02 0.00 -0.07 -0.36 -0.07 0.07 0.38 0.07 15 1 -0.01 0.00 -0.02 0.39 -0.15 -0.42 -0.38 0.14 0.41 16 1 0.01 0.00 0.02 -0.39 -0.15 0.42 -0.38 -0.14 0.42 17 1 -0.01 -0.02 0.00 0.07 -0.36 0.06 0.07 -0.38 0.07 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0318 2748.4157 2753.7072 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7449 4.7575 4.7877 IR Inten -- 43.4965 53.1433 59.0121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 -0.03 0.01 0.01 0.03 -0.02 -0.01 2 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 6 6 0.03 0.02 -0.02 -0.03 -0.01 0.01 -0.03 -0.02 0.01 7 1 0.42 -0.24 -0.21 0.33 -0.19 -0.16 -0.36 0.20 0.17 8 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 9 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 0.21 0.33 0.19 -0.16 0.36 0.20 -0.17 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.02 -0.16 -0.04 15 1 -0.02 0.01 0.02 -0.03 0.01 0.03 -0.08 0.04 0.09 16 1 0.02 0.01 -0.02 -0.03 -0.01 0.03 0.08 0.04 -0.09 17 1 0.00 0.01 0.00 0.00 0.03 -0.01 0.02 -0.16 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0158 2761.6534 2770.5888 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8336 4.7838 IR Inten -- 420.9549 249.4196 21.1640 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 2 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 6 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 7 1 -0.09 0.05 0.05 0.43 -0.25 -0.21 -0.16 0.09 0.08 8 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 9 1 0.00 0.16 0.00 -0.01 0.35 0.00 0.00 -0.20 0.00 10 1 0.11 0.06 -0.05 0.43 0.25 -0.21 -0.16 -0.09 0.08 11 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 12 6 -0.02 -0.04 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.07 0.56 0.12 0.03 0.22 0.05 0.06 0.51 0.12 15 1 0.23 -0.11 -0.26 0.10 -0.05 -0.12 0.23 -0.11 -0.26 16 1 -0.22 -0.11 0.25 0.11 0.05 -0.13 0.23 0.11 -0.26 17 1 -0.07 0.55 -0.12 0.03 -0.23 0.05 0.06 -0.52 0.12 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.038532573.999672756.74941 X 0.99977 0.00001 -0.02126 Y -0.00001 1.00000 0.00011 Z 0.02126 -0.00011 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09623 0.03365 0.03142 Rotational constants (GHZ): 2.00518 0.70114 0.65466 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.5 (Joules/Mol) 82.55390 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.82 140.95 215.69 237.91 (Kelvin) 327.50 347.36 413.88 526.88 590.21 636.67 646.39 699.71 803.36 1019.02 1049.46 1066.58 1169.75 1180.70 1236.64 1286.71 1358.97 1375.29 1376.44 1404.55 1418.13 1474.97 1509.47 1587.72 1676.19 1716.98 1759.89 1825.54 1877.18 1890.73 1949.20 1988.31 2085.20 2204.87 2360.54 2376.90 2488.04 3882.87 3887.77 3948.04 3954.35 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.779 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.278 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.948 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188678D-43 -43.724279 -100.678873 Total V=0 0.613870D+17 16.788076 38.655974 Vib (Bot) 0.243628D-57 -57.613273 -132.659463 Vib (Bot) 1 0.279955D+01 0.447089 1.029460 Vib (Bot) 2 0.265067D+01 0.423355 0.974811 Vib (Bot) 3 0.209577D+01 0.321344 0.739921 Vib (Bot) 4 0.135263D+01 0.131180 0.302053 Vib (Bot) 5 0.122058D+01 0.086565 0.199324 Vib (Bot) 6 0.866188D+00 -0.062388 -0.143654 Vib (Bot) 7 0.811650D+00 -0.090631 -0.208686 Vib (Bot) 8 0.665634D+00 -0.176765 -0.407016 Vib (Bot) 9 0.498447D+00 -0.302381 -0.696259 Vib (Bot) 10 0.431222D+00 -0.365299 -0.841133 Vib (Bot) 11 0.389878D+00 -0.409072 -0.941922 Vib (Bot) 12 0.381932D+00 -0.418014 -0.962512 Vib (Bot) 13 0.342028D+00 -0.465939 -1.072864 Vib (Bot) 14 0.278797D+00 -0.554712 -1.277272 Vib (V=0) 0.792652D+03 2.899082 6.675384 Vib (V=0) 1 0.334385D+01 0.524247 1.207123 Vib (V=0) 2 0.319741D+01 0.504799 1.162342 Vib (V=0) 3 0.265459D+01 0.423997 0.976290 Vib (V=0) 4 0.194209D+01 0.288269 0.663763 Vib (V=0) 5 0.181902D+01 0.259837 0.598297 Vib (V=0) 6 0.150014D+01 0.176132 0.405559 Vib (V=0) 7 0.145330D+01 0.162354 0.373835 Vib (V=0) 8 0.133251D+01 0.124670 0.287062 Vib (V=0) 9 0.120601D+01 0.081351 0.187317 Vib (V=0) 10 0.116027D+01 0.064558 0.148650 Vib (V=0) 11 0.113404D+01 0.054628 0.125785 Vib (V=0) 12 0.112918D+01 0.052765 0.121495 Vib (V=0) 13 0.110579D+01 0.043673 0.100561 Vib (V=0) 14 0.107248D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904648D+06 5.956480 13.715302 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001725 -0.000006674 -0.000008749 2 6 0.000006024 0.000003901 0.000000608 3 6 -0.000006731 0.000000158 0.000008543 4 6 -0.000003420 -0.000016715 0.000011682 5 6 0.000008308 -0.000000281 -0.000003089 6 6 -0.000005426 0.000007127 -0.000001504 7 1 -0.000001893 -0.000000634 0.000002785 8 1 0.000000310 0.000000341 0.000000001 9 1 0.000002273 -0.000000235 -0.000002573 10 1 -0.000001516 0.000000733 0.000001734 11 6 -0.000002678 0.000004029 -0.000013224 12 6 0.000025206 -0.000001530 -0.000011332 13 16 -0.000017919 0.000001962 0.000018327 14 1 -0.000001442 0.000004856 -0.000000888 15 1 -0.000005004 -0.000000733 0.000000482 16 1 0.000002860 -0.000000423 -0.000002051 17 1 -0.000000333 0.000004270 0.000001892 18 8 0.000001009 0.000004831 -0.000000928 19 8 0.000002097 -0.000004981 -0.000001716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025206 RMS 0.000006859 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013048 RMS 0.000003059 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04193 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01480 0.01736 0.01964 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03021 0.03192 0.03767 0.04068 0.04336 Eigenvalues --- 0.04549 0.04989 0.04999 0.05698 0.10314 Eigenvalues --- 0.10930 0.11041 0.11052 0.12195 0.12764 Eigenvalues --- 0.14794 0.14943 0.16010 0.25635 0.25677 Eigenvalues --- 0.26054 0.26206 0.27066 0.27391 0.27709 Eigenvalues --- 0.27990 0.31687 0.35720 0.39204 0.42878 Eigenvalues --- 0.49759 0.52289 0.57018 0.60776 0.63732 Eigenvalues --- 0.70468 Eigenvectors required to have negative eigenvalues: R16 R13 D22 D28 D19 1 0.56794 0.56789 -0.24231 0.24228 -0.19989 D31 A31 A29 A22 R7 1 0.19986 -0.12035 -0.10385 -0.10380 -0.09786 Angle between quadratic step and forces= 70.35 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019385 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 -0.00001 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75876 -0.00001 0.00000 -0.00006 -0.00006 2.75870 R7 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R8 2.75392 0.00000 0.00000 -0.00002 -0.00002 2.75391 R9 2.59697 0.00001 0.00000 0.00006 0.00006 2.59703 R10 2.56041 -0.00001 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 4.47515 0.00001 0.00000 -0.00031 -0.00031 4.47484 R14 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R15 2.04846 0.00000 0.00000 0.00002 0.00002 2.04847 R16 4.47479 0.00001 0.00000 0.00004 0.00004 4.47484 R17 2.04849 0.00000 0.00000 -0.00002 -0.00002 2.04847 R18 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R19 2.69422 0.00000 0.00000 0.00000 0.00000 2.69421 R20 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A3 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A4 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A7 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11847 0.00000 0.00000 0.00004 0.00004 2.11851 A9 2.09118 0.00000 0.00000 -0.00003 -0.00003 2.09115 A10 2.05907 0.00000 0.00000 0.00003 0.00003 2.05910 A11 2.09116 0.00000 0.00000 -0.00002 -0.00002 2.09115 A12 2.11850 0.00000 0.00000 0.00001 0.00001 2.11851 A13 2.11906 0.00000 0.00000 -0.00002 -0.00002 2.11904 A14 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A18 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A19 1.59432 0.00000 0.00000 0.00008 0.00008 1.59440 A20 2.16695 0.00000 0.00000 -0.00005 -0.00005 2.16689 A21 2.11523 0.00000 0.00000 -0.00002 -0.00002 2.11521 A22 1.44602 0.00000 0.00000 0.00012 0.00012 1.44614 A23 1.97794 0.00000 0.00000 -0.00005 -0.00005 1.97789 A24 1.95090 0.00000 0.00000 0.00002 0.00002 1.95092 A25 1.59441 0.00000 0.00000 -0.00001 -0.00001 1.59440 A26 2.11520 0.00000 0.00000 0.00000 0.00000 2.11521 A27 2.16687 0.00000 0.00000 0.00002 0.00002 2.16689 A28 1.97791 0.00000 0.00000 -0.00002 -0.00002 1.97789 A29 1.44613 0.00000 0.00000 0.00001 0.00001 1.44614 A30 1.95094 0.00000 0.00000 -0.00002 -0.00002 1.95092 A31 1.27899 -0.00001 0.00000 0.00001 0.00001 1.27900 A32 1.86963 0.00000 0.00000 -0.00022 -0.00022 1.86940 A33 1.98218 0.00000 0.00000 0.00024 0.00024 1.98242 A34 1.86908 0.00000 0.00000 0.00032 0.00032 1.86940 A35 1.98274 0.00000 0.00000 -0.00032 -0.00032 1.98242 A36 2.24420 0.00000 0.00000 -0.00001 -0.00001 2.24419 D1 0.02602 0.00000 0.00000 -0.00002 -0.00002 0.02600 D2 -3.13347 0.00000 0.00000 -0.00002 -0.00002 -3.13348 D3 -3.12060 0.00000 0.00000 -0.00008 -0.00008 -3.12068 D4 0.00310 0.00000 0.00000 -0.00008 -0.00008 0.00302 D5 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D6 3.13668 0.00000 0.00000 0.00002 0.00002 3.13670 D7 -3.13678 0.00000 0.00000 0.00008 0.00008 -3.13670 D8 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D9 -0.02527 0.00000 0.00000 -0.00008 -0.00008 -0.02534 D10 -2.98466 0.00000 0.00000 -0.00017 -0.00017 -2.98483 D11 3.13348 0.00000 0.00000 -0.00008 -0.00008 3.13341 D12 0.17409 0.00000 0.00000 -0.00018 -0.00018 0.17392 D13 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D14 -2.96246 0.00000 0.00000 0.00002 0.00002 -2.96244 D15 2.96218 0.00000 0.00000 0.00027 0.00027 2.96244 D16 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D17 2.16289 0.00000 0.00000 0.00009 0.00009 2.16298 D18 0.09451 0.00000 0.00000 0.00012 0.00012 0.09463 D19 -2.68417 0.00000 0.00000 0.00009 0.00009 -2.68408 D20 -0.79321 0.00000 0.00000 -0.00002 -0.00002 -0.79322 D21 -2.86159 0.00000 0.00000 0.00002 0.00002 -2.86157 D22 0.64292 0.00000 0.00000 -0.00001 -0.00001 0.64290 D23 0.02551 0.00000 0.00000 -0.00017 -0.00017 0.02534 D24 -3.13320 0.00000 0.00000 -0.00020 -0.00020 -3.13341 D25 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D26 -0.17386 0.00000 0.00000 -0.00006 -0.00006 -0.17392 D27 0.79328 0.00000 0.00000 -0.00006 -0.00006 0.79322 D28 -0.64264 0.00000 0.00000 -0.00027 -0.00027 -0.64290 D29 2.86164 0.00000 0.00000 -0.00007 -0.00007 2.86157 D30 -2.16277 0.00000 0.00000 -0.00020 -0.00020 -2.16298 D31 2.68450 0.00000 0.00000 -0.00041 -0.00041 2.68408 D32 -0.09441 0.00000 0.00000 -0.00022 -0.00022 -0.09463 D33 -0.02608 0.00000 0.00000 0.00008 0.00008 -0.02600 D34 3.12060 0.00000 0.00000 0.00008 0.00008 3.12068 D35 3.13337 0.00000 0.00000 0.00011 0.00011 3.13348 D36 -0.00313 0.00000 0.00000 0.00011 0.00011 -0.00302 D37 -0.87976 0.00000 0.00000 0.00003 0.00003 -0.87973 D38 -2.68115 0.00000 0.00000 -0.00037 -0.00037 -2.68151 D39 1.02212 0.00000 0.00000 -0.00036 -0.00036 1.02176 D40 1.28912 0.00000 0.00000 -0.00004 -0.00004 1.28909 D41 -0.51226 0.00000 0.00000 -0.00044 -0.00044 -0.51270 D42 -3.09218 0.00000 0.00000 -0.00043 -0.00043 -3.09261 D43 -3.06236 0.00000 0.00000 0.00003 0.00003 -3.06233 D44 1.41944 0.00000 0.00000 -0.00037 -0.00037 1.41907 D45 -1.16048 0.00000 0.00000 -0.00037 -0.00037 -1.16084 D46 0.87971 0.00000 0.00000 0.00002 0.00002 0.87973 D47 2.68181 0.00000 0.00000 -0.00029 -0.00029 2.68151 D48 -1.02146 0.00000 0.00000 -0.00030 -0.00030 -1.02176 D49 3.06232 0.00000 0.00000 0.00001 0.00001 3.06233 D50 -1.41877 0.00000 0.00000 -0.00030 -0.00030 -1.41907 D51 1.16115 0.00000 0.00000 -0.00031 -0.00031 1.16084 D52 -1.28908 0.00000 0.00000 0.00000 0.00000 -1.28909 D53 0.51301 0.00000 0.00000 -0.00032 -0.00032 0.51270 D54 3.09294 0.00000 0.00000 -0.00032 -0.00032 3.09261 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001204 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-8.753161D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4599 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,13) 2.3681 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0859 -DE/DX = 0.0 ! ! R15 R(11,17) 1.084 -DE/DX = 0.0 ! ! R16 R(12,13) 2.368 -DE/DX = 0.0 ! ! R17 R(12,14) 1.084 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0859 -DE/DX = 0.0 ! ! R19 R(13,18) 1.4257 -DE/DX = 0.0 ! ! R20 R(13,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.624 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.7812 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4126 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4376 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1423 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9773 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.3795 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.8156 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9761 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8148 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3811 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4131 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1416 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4378 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5943 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.7812 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.6239 -DE/DX = 0.0 ! ! A19 A(4,11,13) 91.348 -DE/DX = 0.0 ! ! A20 A(4,11,16) 124.1568 -DE/DX = 0.0 ! ! A21 A(4,11,17) 121.1937 -DE/DX = 0.0 ! ! A22 A(13,11,16) 82.8509 -DE/DX = 0.0 ! ! A23 A(13,11,17) 113.3274 -DE/DX = 0.0 ! ! A24 A(16,11,17) 111.7784 -DE/DX = 0.0 ! ! A25 A(3,12,13) 91.3532 -DE/DX = 0.0 ! ! A26 A(3,12,14) 121.1922 -DE/DX = 0.0 ! ! A27 A(3,12,15) 124.1525 -DE/DX = 0.0 ! ! A28 A(13,12,14) 113.3257 -DE/DX = 0.0 ! ! A29 A(13,12,15) 82.8574 -DE/DX = 0.0 ! ! A30 A(14,12,15) 111.7804 -DE/DX = 0.0 ! ! A31 A(11,13,12) 73.2806 -DE/DX = 0.0 ! ! A32 A(11,13,18) 107.1217 -DE/DX = 0.0 ! ! A33 A(11,13,19) 113.5704 -DE/DX = 0.0 ! ! A34 A(12,13,18) 107.0906 -DE/DX = 0.0 ! ! A35 A(12,13,19) 113.6026 -DE/DX = 0.0 ! ! A36 A(18,13,19) 128.583 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4908 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.5345 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.7969 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.1777 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0011 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7182 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7241 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0048 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.4478 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -171.0083 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5353 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) 9.9748 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0093 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -169.7367 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 169.7202 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -0.0072 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) 123.9244 -DE/DX = 0.0 ! ! D18 D(2,3,12,14) 5.415 -DE/DX = 0.0 ! ! D19 D(2,3,12,15) -153.7918 -DE/DX = 0.0 ! ! D20 D(4,3,12,13) -45.4474 -DE/DX = 0.0 ! ! D21 D(4,3,12,14) -163.9568 -DE/DX = 0.0 ! ! D22 D(4,3,12,15) 36.8363 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4617 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.5193 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 171.0198 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) -9.9612 -DE/DX = 0.0 ! ! D27 D(3,4,11,13) 45.4516 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -36.8203 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 163.9599 -DE/DX = 0.0 ! ! D30 D(5,4,11,13) -123.9177 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 153.8103 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -5.4094 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4942 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 178.7974 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.5289 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1794 -DE/DX = 0.0 ! ! D37 D(4,11,13,12) -50.4067 -DE/DX = 0.0 ! ! D38 D(4,11,13,18) -153.6184 -DE/DX = 0.0 ! ! D39 D(4,11,13,19) 58.5631 -DE/DX = 0.0 ! ! D40 D(16,11,13,12) 73.8613 -DE/DX = 0.0 ! ! D41 D(16,11,13,18) -29.3504 -DE/DX = 0.0 ! ! D42 D(16,11,13,19) -177.1689 -DE/DX = 0.0 ! ! D43 D(17,11,13,12) -175.4603 -DE/DX = 0.0 ! ! D44 D(17,11,13,18) 81.328 -DE/DX = 0.0 ! ! D45 D(17,11,13,19) -66.4905 -DE/DX = 0.0 ! ! D46 D(3,12,13,11) 50.4036 -DE/DX = 0.0 ! ! D47 D(3,12,13,18) 153.6561 -DE/DX = 0.0 ! ! D48 D(3,12,13,19) -58.5252 -DE/DX = 0.0 ! ! D49 D(14,12,13,11) 175.4578 -DE/DX = 0.0 ! ! D50 D(14,12,13,18) -81.2897 -DE/DX = 0.0 ! ! D51 D(14,12,13,19) 66.5291 -DE/DX = 0.0 ! ! D52 D(15,12,13,11) -73.8589 -DE/DX = 0.0 ! ! D53 D(15,12,13,18) 29.3936 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 20 17:16:56 2018.