Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10041078/Gau-52691.inp" -scrdir="/home/scan-user-1/run/10041078/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 52692. 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 21-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.507861.cx1/rwf ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.74321 0.70964 -0.10533 C -0.74316 -0.70965 -0.10554 C -1.946 -1.40908 -0.17555 C -3.15284 -0.69795 -0.24319 C -3.15288 0.69781 -0.24298 C -1.94609 1.40901 -0.17514 C 0.60039 1.34893 -0.01581 C 0.60048 -1.34889 -0.0162 H -1.95135 -2.49749 -0.17574 H -4.09494 -1.24257 -0.29525 H -4.09502 1.24239 -0.29488 H -1.95151 2.49741 -0.175 H 0.81698 1.96999 -0.90992 H 0.81711 -1.96967 -0.91049 S 1.74744 0.00003 0.16289 O 2.28074 -0.00015 1.5073 O 2.66747 0.00023 -0.95349 H 0.65719 2.06461 0.83055 H 0.65732 -2.06481 0.82995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 estimate D2E/DX2 ! ! R2 R(1,6) 1.3932 estimate D2E/DX2 ! ! R3 R(1,7) 1.4906 estimate D2E/DX2 ! ! R4 R(2,3) 1.3932 estimate D2E/DX2 ! ! R5 R(2,8) 1.4906 estimate D2E/DX2 ! ! R6 R(3,4) 1.4024 estimate D2E/DX2 ! ! R7 R(3,9) 1.0884 estimate D2E/DX2 ! ! R8 R(4,5) 1.3958 estimate D2E/DX2 ! ! R9 R(4,10) 1.0894 estimate D2E/DX2 ! ! R10 R(5,6) 1.4024 estimate D2E/DX2 ! ! R11 R(5,11) 1.0894 estimate D2E/DX2 ! ! R12 R(6,12) 1.0884 estimate D2E/DX2 ! ! R13 R(7,13) 1.11 estimate D2E/DX2 ! ! R14 R(7,15) 1.7797 estimate D2E/DX2 ! ! R15 R(7,18) 1.1098 estimate D2E/DX2 ! ! R16 R(8,14) 1.11 estimate D2E/DX2 ! ! R17 R(8,15) 1.7797 estimate D2E/DX2 ! ! R18 R(8,19) 1.1098 estimate D2E/DX2 ! ! R19 R(15,16) 1.4463 estimate D2E/DX2 ! ! R20 R(15,17) 1.4466 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1338 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.3948 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.4695 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1338 estimate D2E/DX2 ! ! A5 A(1,2,8) 115.3948 estimate D2E/DX2 ! ! A6 A(3,2,8) 124.4694 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3952 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.4171 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.1876 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4708 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.5365 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.9927 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4709 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.9926 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.5364 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.3952 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.4171 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.1876 estimate D2E/DX2 ! ! A19 A(1,7,13) 111.5595 estimate D2E/DX2 ! ! A20 A(1,7,15) 105.1843 estimate D2E/DX2 ! ! A21 A(1,7,18) 111.6223 estimate D2E/DX2 ! ! A22 A(13,7,15) 112.2845 estimate D2E/DX2 ! ! A23 A(13,7,18) 104.0928 estimate D2E/DX2 ! ! A24 A(15,7,18) 112.2847 estimate D2E/DX2 ! ! A25 A(2,8,14) 111.5595 estimate D2E/DX2 ! ! A26 A(2,8,15) 105.1843 estimate D2E/DX2 ! ! A27 A(2,8,19) 111.6222 estimate D2E/DX2 ! ! A28 A(14,8,15) 112.2846 estimate D2E/DX2 ! ! A29 A(14,8,19) 104.0929 estimate D2E/DX2 ! ! A30 A(15,8,19) 112.2847 estimate D2E/DX2 ! ! A31 A(7,15,8) 98.5694 estimate D2E/DX2 ! ! A32 A(7,15,16) 109.3347 estimate D2E/DX2 ! ! A33 A(7,15,17) 109.4096 estimate D2E/DX2 ! ! A34 A(8,15,16) 109.3346 estimate D2E/DX2 ! ! A35 A(8,15,17) 109.4095 estimate D2E/DX2 ! ! A36 A(16,15,17) 118.8707 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.5181 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.5181 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1123 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9826 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.3597 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.5106 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 118.5708 estimate D2E/DX2 ! ! D10 D(2,1,7,15) -3.4154 estimate D2E/DX2 ! ! D11 D(2,1,7,18) -125.4376 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -61.9347 estimate D2E/DX2 ! ! D13 D(6,1,7,15) 176.0791 estimate D2E/DX2 ! ! D14 D(6,1,7,18) 54.057 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -0.1122 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.9826 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.3598 estimate D2E/DX2 ! ! D18 D(8,2,3,9) -0.5106 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -118.5708 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 3.4154 estimate D2E/DX2 ! ! D21 D(1,2,8,19) 125.4375 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 61.9347 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -176.0791 estimate D2E/DX2 ! ! D24 D(3,2,8,19) -54.057 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.1126 estimate D2E/DX2 ! ! D26 D(2,3,4,10) -179.8329 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9833 estimate D2E/DX2 ! ! D28 D(9,3,4,10) 0.0377 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D30 D(3,4,5,11) -179.9453 estimate D2E/DX2 ! ! D31 D(10,4,5,6) 179.9453 estimate D2E/DX2 ! ! D32 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.1127 estimate D2E/DX2 ! ! D34 D(4,5,6,12) -179.9833 estimate D2E/DX2 ! ! D35 D(11,5,6,1) 179.8329 estimate D2E/DX2 ! ! D36 D(11,5,6,12) -0.0377 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 4.7326 estimate D2E/DX2 ! ! D38 D(1,7,15,16) -109.3283 estimate D2E/DX2 ! ! D39 D(1,7,15,17) 118.9007 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -116.7821 estimate D2E/DX2 ! ! D41 D(13,7,15,16) 129.157 estimate D2E/DX2 ! ! D42 D(13,7,15,17) -2.614 estimate D2E/DX2 ! ! D43 D(18,7,15,8) 126.3242 estimate D2E/DX2 ! ! D44 D(18,7,15,16) 12.2633 estimate D2E/DX2 ! ! D45 D(18,7,15,17) -119.5077 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -4.7326 estimate D2E/DX2 ! ! D47 D(2,8,15,16) 109.3283 estimate D2E/DX2 ! ! D48 D(2,8,15,17) -118.9008 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 116.7821 estimate D2E/DX2 ! ! D50 D(14,8,15,16) -129.157 estimate D2E/DX2 ! ! D51 D(14,8,15,17) 2.614 estimate D2E/DX2 ! ! D52 D(19,8,15,7) -126.3241 estimate D2E/DX2 ! ! D53 D(19,8,15,16) -12.2631 estimate D2E/DX2 ! ! D54 D(19,8,15,17) 119.5078 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743210 0.709637 -0.105331 2 6 0 -0.743164 -0.709654 -0.105540 3 6 0 -1.945996 -1.409080 -0.175550 4 6 0 -3.152837 -0.697948 -0.243185 5 6 0 -3.152882 0.697814 -0.242979 6 6 0 -1.946087 1.409005 -0.175135 7 6 0 0.600393 1.348929 -0.015805 8 6 0 0.600481 -1.348886 -0.016202 9 1 0 -1.951349 -2.497489 -0.175738 10 1 0 -4.094938 -1.242569 -0.295245 11 1 0 -4.095019 1.242390 -0.294879 12 1 0 -1.951511 2.497414 -0.175002 13 1 0 0.816982 1.969986 -0.909915 14 1 0 0.817110 -1.969666 -0.910494 15 16 0 1.747441 0.000033 0.162890 16 8 0 2.280736 -0.000148 1.507304 17 8 0 2.667465 0.000227 -0.953492 18 1 0 0.657188 2.064608 0.830554 19 1 0 0.657322 -2.064809 0.829947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794030 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393162 2.437331 2.818085 2.429018 1.402409 7 C 1.490630 2.459870 3.757157 4.281138 3.816102 8 C 2.459871 1.490631 2.552168 3.816102 4.281138 9 H 3.427859 2.158933 1.088422 2.164826 3.414405 10 H 3.883459 3.399173 2.158704 1.089439 2.157612 11 H 3.399173 3.883459 3.415089 2.157612 1.089440 12 H 2.158933 3.427858 3.906498 3.414406 2.164826 13 H 2.161026 3.203365 4.426220 4.829272 4.221735 14 H 3.203365 2.161027 2.913615 4.221735 4.829271 15 S 2.603617 2.603617 3.967571 4.966367 4.966366 16 O 3.499805 3.499805 4.762599 5.751074 5.751073 17 O 3.585435 3.585435 4.886242 5.904905 5.904904 18 H 2.161699 3.245580 4.455931 4.827103 4.187748 19 H 3.245579 2.161699 2.866752 4.187748 4.827102 6 7 8 9 10 6 C 0.000000 7 C 2.552167 0.000000 8 C 3.757157 2.697815 0.000000 9 H 3.906498 4.618647 2.802959 0.000000 10 H 3.415089 5.370296 4.704905 2.486781 0.000000 11 H 2.158705 4.704905 5.370297 4.312332 2.484959 12 H 1.088423 2.802958 4.618647 4.994903 4.312332 13 H 2.913615 1.109980 3.443909 5.306694 5.901295 14 H 4.426221 3.443909 1.109979 2.912530 5.003540 15 S 3.967570 1.779655 1.779655 4.475861 5.990604 16 O 4.762599 2.638830 2.638830 5.194217 6.741069 17 O 4.886242 2.640273 2.640273 5.308195 6.907092 18 H 2.866752 1.109840 3.517407 5.350684 5.898097 19 H 4.455930 3.517406 1.109840 2.829095 4.952384 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003541 2.912530 0.000000 14 H 5.901296 5.306695 3.939652 0.000000 15 S 5.990604 4.475861 2.428452 2.428453 0.000000 16 O 6.741069 5.194216 3.444844 3.444844 1.446324 17 O 6.907093 5.308195 2.702987 2.702987 1.446635 18 H 4.952385 2.829094 1.750348 4.396839 2.428353 19 H 5.898097 5.350683 4.396838 1.750348 2.428353 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 2.712400 3.389056 0.000000 19 H 2.712399 3.389056 4.129417 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055859 0.696906 0.709646 2 6 0 0.055859 0.696906 -0.709646 3 6 0 0.050511 1.901779 -1.409042 4 6 0 0.042753 3.110472 -0.697881 5 6 0 0.042753 3.110472 0.697881 6 6 0 0.050511 1.901779 1.409042 7 6 0 0.050511 -0.649680 1.348907 8 6 0 0.050511 -0.649680 -1.348907 9 1 0 0.050202 1.907159 -2.497451 10 1 0 0.035796 4.053998 -1.242479 11 1 0 0.035796 4.053998 1.242479 12 1 0 0.050202 1.907159 2.497451 13 1 0 0.956494 -0.810023 1.969826 14 1 0 0.956494 -0.810023 -1.969826 15 16 0 -0.056403 -1.805617 0.000000 16 8 0 -1.364888 -2.421830 0.000000 17 8 0 1.115256 -2.654127 0.000000 18 1 0 -0.790542 -0.759236 2.064709 19 1 0 -0.790542 -0.759236 -2.064709 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268079 0.6764013 0.6005441 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 715.8561209909 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 2.97D-04 NBF= 104 81 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 104 81 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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') (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") (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") (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') (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") (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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=222218619. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.236364527 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0066 ********************************************************************** 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') (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') (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") (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') (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') (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 -- -89.09136 -19.13308 -19.13199 -10.23281 -10.23280 Alpha occ. eigenvalues -- -10.22543 -10.22496 -10.21248 -10.21248 -10.21078 Alpha occ. eigenvalues -- -10.21024 -8.12236 -6.08631 -6.08584 -6.08569 Alpha occ. eigenvalues -- -1.10960 -0.99910 -0.89587 -0.82910 -0.79560 Alpha occ. eigenvalues -- -0.73578 -0.72928 -0.62410 -0.60668 -0.60666 Alpha occ. eigenvalues -- -0.52922 -0.50093 -0.49007 -0.48629 -0.46682 Alpha occ. eigenvalues -- -0.44952 -0.44881 -0.43540 -0.42925 -0.42580 Alpha occ. eigenvalues -- -0.37982 -0.36896 -0.36382 -0.32659 -0.31079 Alpha occ. eigenvalues -- -0.29397 -0.28972 -0.26712 -0.26019 Alpha virt. eigenvalues -- -0.03254 -0.02100 0.04579 0.07439 0.09063 Alpha virt. eigenvalues -- 0.09264 0.09953 0.10377 0.11529 0.11769 Alpha virt. eigenvalues -- 0.13790 0.16766 0.17073 0.18261 0.19171 Alpha virt. eigenvalues -- 0.22249 0.24321 0.28877 0.30316 0.31530 Alpha virt. eigenvalues -- 0.33053 0.37218 0.41480 0.43882 0.44598 Alpha virt. eigenvalues -- 0.47759 0.48615 0.50844 0.51102 0.51772 Alpha virt. eigenvalues -- 0.54494 0.56202 0.56534 0.57302 0.58769 Alpha virt. eigenvalues -- 0.59087 0.59744 0.59941 0.62843 0.62973 Alpha virt. eigenvalues -- 0.66180 0.66897 0.74042 0.74845 0.78168 Alpha virt. eigenvalues -- 0.79337 0.81254 0.81808 0.82758 0.82777 Alpha virt. eigenvalues -- 0.83363 0.84901 0.87316 0.87320 0.89809 Alpha virt. eigenvalues -- 0.90519 0.91553 0.92291 0.93095 0.95134 Alpha virt. eigenvalues -- 0.97561 1.01426 1.04350 1.05366 1.08285 Alpha virt. eigenvalues -- 1.08694 1.12377 1.14946 1.15198 1.20726 Alpha virt. eigenvalues -- 1.21294 1.22666 1.24044 1.28351 1.35208 Alpha virt. eigenvalues -- 1.39434 1.41748 1.43188 1.43714 1.47287 Alpha virt. eigenvalues -- 1.47862 1.48535 1.53446 1.64207 1.69127 Alpha virt. eigenvalues -- 1.74157 1.76452 1.77606 1.81889 1.82047 Alpha virt. eigenvalues -- 1.83548 1.83788 1.85547 1.87610 1.87699 Alpha virt. eigenvalues -- 1.90199 1.90506 1.92738 1.97010 2.01146 Alpha virt. eigenvalues -- 2.01691 2.02862 2.06698 2.09775 2.13530 Alpha virt. eigenvalues -- 2.15591 2.15928 2.19323 2.20725 2.21230 Alpha virt. eigenvalues -- 2.24198 2.25726 2.32635 2.32834 2.32904 Alpha virt. eigenvalues -- 2.35992 2.40938 2.43461 2.57750 2.62897 Alpha virt. eigenvalues -- 2.63931 2.72225 2.73708 2.76553 2.76799 Alpha virt. eigenvalues -- 2.78253 2.85460 2.91777 3.06929 3.38551 Alpha virt. eigenvalues -- 3.87816 3.90135 3.96249 4.07011 4.09656 Alpha virt. eigenvalues -- 4.15713 4.20170 4.31222 4.38073 4.38632 Alpha virt. eigenvalues -- 4.69873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.749863 0.570261 -0.024787 -0.040351 -0.018952 0.504992 2 C 0.570261 4.749863 0.504992 -0.018952 -0.040351 -0.024787 3 C -0.024787 0.504992 4.995890 0.522873 -0.027804 -0.053048 4 C -0.040351 -0.018952 0.522873 4.858330 0.546649 -0.027804 5 C -0.018952 -0.040351 -0.027804 0.546649 4.858330 0.522873 6 C 0.504992 -0.024787 -0.053048 -0.027804 0.522873 4.995890 7 C 0.287554 -0.042000 0.013498 0.000061 0.006450 -0.064668 8 C -0.042000 0.287554 -0.064668 0.006450 0.000061 0.013498 9 H 0.004513 -0.043372 0.357737 -0.041026 0.004240 0.000665 10 H 0.001081 0.003499 -0.038741 0.357776 -0.040009 0.004201 11 H 0.003499 0.001081 0.004201 -0.040009 0.357776 -0.038741 12 H -0.043372 0.004513 0.000665 0.004240 -0.041026 0.357737 13 H -0.023449 -0.000993 -0.000226 0.000035 -0.000012 -0.004072 14 H -0.000993 -0.023449 -0.004072 -0.000012 0.000035 -0.000226 15 S -0.021279 -0.021279 -0.003966 -0.000089 -0.000089 -0.003966 16 O -0.000792 -0.000792 -0.000113 0.000001 0.000001 -0.000113 17 O -0.000043 -0.000043 -0.000083 0.000000 0.000000 -0.000083 18 H -0.021794 -0.000442 -0.000233 0.000037 0.000034 -0.004081 19 H -0.000442 -0.021794 -0.004081 0.000034 0.000037 -0.000233 7 8 9 10 11 12 1 C 0.287554 -0.042000 0.004513 0.001081 0.003499 -0.043372 2 C -0.042000 0.287554 -0.043372 0.003499 0.001081 0.004513 3 C 0.013498 -0.064668 0.357737 -0.038741 0.004201 0.000665 4 C 0.000061 0.006450 -0.041026 0.357776 -0.040009 0.004240 5 C 0.006450 0.000061 0.004240 -0.040009 0.357776 -0.041026 6 C -0.064668 0.013498 0.000665 0.004201 -0.038741 0.357737 7 C 5.783807 -0.109837 -0.000219 0.000009 -0.000191 -0.007798 8 C -0.109837 5.783807 -0.007798 -0.000191 0.000009 -0.000219 9 H -0.000219 -0.007798 0.588478 -0.004855 -0.000174 0.000019 10 H 0.000009 -0.000191 -0.004855 0.582313 -0.005216 -0.000174 11 H -0.000191 0.000009 -0.000174 -0.005216 0.582313 -0.004855 12 H -0.007798 -0.000219 0.000019 -0.000174 -0.004855 0.588478 13 H 0.335957 0.001869 0.000002 0.000000 -0.000001 0.001081 14 H 0.001869 0.335957 0.001081 -0.000001 0.000000 0.000002 15 S 0.152200 0.152200 0.000095 0.000002 0.000002 0.000095 16 O -0.056738 -0.056738 -0.000001 0.000000 0.000000 -0.000001 17 O -0.056600 -0.056600 0.000000 0.000000 0.000000 0.000000 18 H 0.339039 0.002427 0.000002 0.000000 -0.000002 0.001471 19 H 0.002427 0.339039 0.001471 -0.000002 0.000000 0.000002 13 14 15 16 17 18 1 C -0.023449 -0.000993 -0.021279 -0.000792 -0.000043 -0.021794 2 C -0.000993 -0.023449 -0.021279 -0.000792 -0.000043 -0.000442 3 C -0.000226 -0.004072 -0.003966 -0.000113 -0.000083 -0.000233 4 C 0.000035 -0.000012 -0.000089 0.000001 0.000000 0.000037 5 C -0.000012 0.000035 -0.000089 0.000001 0.000000 0.000034 6 C -0.004072 -0.000226 -0.003966 -0.000113 -0.000083 -0.004081 7 C 0.335957 0.001869 0.152200 -0.056738 -0.056600 0.339039 8 C 0.001869 0.335957 0.152200 -0.056738 -0.056600 0.002427 9 H 0.000002 0.001081 0.000095 -0.000001 0.000000 0.000002 10 H 0.000000 -0.000001 0.000002 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000002 0.000000 0.000000 -0.000002 12 H 0.001081 0.000002 0.000095 -0.000001 0.000000 0.001471 13 H 0.509437 0.000186 -0.008498 0.001291 -0.000104 -0.032170 14 H 0.000186 0.509437 -0.008498 0.001291 -0.000104 -0.000092 15 S -0.008498 -0.008498 13.680076 0.486646 0.483235 -0.011071 16 O 0.001291 0.001291 0.486646 8.188761 -0.052339 0.000048 17 O -0.000104 -0.000104 0.483235 -0.052339 8.194641 0.001128 18 H -0.032170 -0.000092 -0.011071 0.000048 0.001128 0.505524 19 H -0.000092 -0.032170 -0.011071 0.000048 0.001128 0.000103 19 1 C -0.000442 2 C -0.021794 3 C -0.004081 4 C 0.000034 5 C 0.000037 6 C -0.000233 7 C 0.002427 8 C 0.339039 9 H 0.001471 10 H -0.000002 11 H 0.000000 12 H 0.000002 13 H -0.000092 14 H -0.032170 15 S -0.011071 16 O 0.000048 17 O 0.001128 18 H 0.000103 19 H 0.505524 Mulliken charges: 1 1 C 0.116492 2 C 0.116492 3 C -0.178033 4 C -0.128245 5 C -0.128245 6 C -0.178033 7 C -0.584821 8 C -0.584821 9 H 0.139141 10 H 0.140307 11 H 0.140307 12 H 0.139141 13 H 0.219758 14 H 0.219758 15 S 1.135252 16 O -0.510461 17 O -0.514133 18 H 0.220071 19 H 0.220071 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116492 2 C 0.116492 3 C -0.038892 4 C 0.012062 5 C 0.012062 6 C -0.038892 7 C -0.144992 8 C -0.144992 15 S 1.135252 16 O -0.510461 17 O -0.514133 Electronic spatial extent (au): = 1895.5012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4206 Y= 5.2722 Z= 0.0000 Tot= 5.2890 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.0145 YY= -79.8175 ZZ= -58.5479 XY= -0.4599 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2212 YY= -8.0242 ZZ= 13.2454 XY= -0.4599 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3169 YYY= 50.5908 ZZZ= 0.0000 XYY= -0.7542 XXY= -0.5247 XXZ= 0.0000 XZZ= -0.1765 YZZ= -5.6028 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.5838 YYYY= -1778.2685 ZZZZ= -440.7446 XXXY= -22.9972 XXXZ= 0.0000 YYYX= -11.7747 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -383.8248 XXZZ= -110.2462 YYZZ= -347.0436 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.3927 N-N= 7.158561209909D+02 E-N=-3.447175445797D+03 KE= 8.526459876764D+02 Symmetry A' KE= 6.566409694400D+02 Symmetry A" KE= 1.960050182364D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.010418917 -0.014258778 0.000007269 2 6 -0.010419845 0.014258097 0.000011467 3 6 -0.006271769 0.004124847 -0.000373179 4 6 0.002057672 -0.004624317 -0.000136774 5 6 0.002057371 0.004624491 -0.000135412 6 6 -0.006271501 -0.004125145 -0.000374394 7 6 -0.016555318 0.035249048 -0.003877028 8 6 -0.016553024 -0.035248983 -0.003887406 9 1 0.000047714 0.001021690 0.000150501 10 1 0.001709188 0.001204469 0.000087153 11 1 0.001709266 -0.001204384 0.000086798 12 1 0.000047780 -0.001021731 0.000150200 13 1 0.004273158 -0.011394981 0.003433197 14 1 0.004272416 0.011394247 0.003436552 15 16 0.019158855 0.000000582 0.000285318 16 8 0.006075567 -0.000004073 0.029011474 17 8 0.015580908 0.000004157 -0.024794838 18 1 0.004750624 -0.011792932 -0.001542185 19 1 0.004749856 0.011793695 -0.001538713 ------------------------------------------------------------------- Cartesian Forces: Max 0.035249048 RMS 0.010771296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029206991 RMS 0.006102392 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00703 0.01195 0.01426 0.01624 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02139 Eigenvalues --- 0.03178 0.04775 0.05814 0.05989 0.06476 Eigenvalues --- 0.08094 0.08567 0.08606 0.09184 0.09351 Eigenvalues --- 0.10596 0.13482 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23230 0.24039 Eigenvalues --- 0.24646 0.27370 0.27455 0.32130 0.32602 Eigenvalues --- 0.32602 0.32617 0.32617 0.33069 0.34878 Eigenvalues --- 0.34878 0.34996 0.34996 0.38719 0.41783 Eigenvalues --- 0.44102 0.45681 0.46113 0.46654 0.97458 Eigenvalues --- 0.97600 RFO step: Lambda=-1.29725935D-02 EMin= 7.03084868D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03032834 RMS(Int)= 0.00088783 Iteration 2 RMS(Cart)= 0.00081034 RMS(Int)= 0.00056010 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00056010 ClnCor: largest displacement from symmetrization is 9.97D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68207 -0.00976 0.00000 -0.02559 -0.02599 2.65608 R2 2.63270 0.00172 0.00000 0.00346 0.00343 2.63612 R3 2.81688 0.01390 0.00000 0.03843 0.03829 2.85517 R4 2.63270 0.00172 0.00000 0.00346 0.00343 2.63612 R5 2.81688 0.01390 0.00000 0.03843 0.03829 2.85517 R6 2.65017 -0.00543 0.00000 -0.01155 -0.01152 2.63865 R7 2.05682 -0.00102 0.00000 -0.00282 -0.00282 2.05400 R8 2.63761 -0.00091 0.00000 -0.00165 -0.00159 2.63602 R9 2.05874 -0.00208 0.00000 -0.00576 -0.00576 2.05298 R10 2.65017 -0.00543 0.00000 -0.01155 -0.01152 2.63865 R11 2.05874 -0.00208 0.00000 -0.00576 -0.00576 2.05298 R12 2.05682 -0.00102 0.00000 -0.00282 -0.00282 2.05400 R13 2.09756 -0.00831 0.00000 -0.02451 -0.02451 2.07305 R14 3.36306 0.01849 0.00000 0.06708 0.06733 3.43039 R15 2.09729 -0.00854 0.00000 -0.02517 -0.02517 2.07212 R16 2.09756 -0.00831 0.00000 -0.02451 -0.02451 2.07305 R17 3.36306 0.01849 0.00000 0.06708 0.06733 3.43039 R18 2.09729 -0.00854 0.00000 -0.02517 -0.02517 2.07212 R19 2.73316 0.02921 0.00000 0.02953 0.02953 2.76269 R20 2.73374 0.02904 0.00000 0.02941 0.02941 2.76315 A1 2.09673 -0.00081 0.00000 -0.00294 -0.00282 2.09391 A2 2.01402 -0.00050 0.00000 -0.00408 -0.00465 2.00937 A3 2.17240 0.00131 0.00000 0.00706 0.00750 2.17990 A4 2.09673 -0.00081 0.00000 -0.00294 -0.00282 2.09391 A5 2.01402 -0.00050 0.00000 -0.00408 -0.00465 2.00937 A6 2.17240 0.00131 0.00000 0.00706 0.00750 2.17990 A7 2.08384 0.00197 0.00000 0.00780 0.00769 2.09153 A8 2.10167 -0.00104 0.00000 -0.00420 -0.00415 2.09753 A9 2.09767 -0.00093 0.00000 -0.00359 -0.00354 2.09413 A10 2.10261 -0.00116 0.00000 -0.00485 -0.00486 2.09775 A11 2.08631 0.00077 0.00000 0.00354 0.00355 2.08985 A12 2.09427 0.00039 0.00000 0.00131 0.00131 2.09558 A13 2.10261 -0.00116 0.00000 -0.00485 -0.00486 2.09775 A14 2.09427 0.00039 0.00000 0.00131 0.00131 2.09558 A15 2.08631 0.00077 0.00000 0.00354 0.00355 2.08985 A16 2.08384 0.00197 0.00000 0.00780 0.00769 2.09153 A17 2.10167 -0.00104 0.00000 -0.00420 -0.00415 2.09753 A18 2.09767 -0.00093 0.00000 -0.00359 -0.00354 2.09413 A19 1.94708 0.00096 0.00000 0.02366 0.02395 1.97103 A20 1.83581 0.00698 0.00000 0.03008 0.03067 1.86648 A21 1.94818 0.00087 0.00000 0.02088 0.02115 1.96933 A22 1.95973 -0.00756 0.00000 -0.06341 -0.06407 1.89567 A23 1.81676 0.00603 0.00000 0.05144 0.04832 1.86508 A24 1.95974 -0.00773 0.00000 -0.06484 -0.06550 1.89424 A25 1.94708 0.00096 0.00000 0.02366 0.02395 1.97103 A26 1.83581 0.00698 0.00000 0.03008 0.03067 1.86648 A27 1.94818 0.00087 0.00000 0.02088 0.02115 1.96933 A28 1.95973 -0.00756 0.00000 -0.06341 -0.06407 1.89567 A29 1.81676 0.00603 0.00000 0.05144 0.04832 1.86508 A30 1.95974 -0.00773 0.00000 -0.06484 -0.06550 1.89424 A31 1.72036 -0.01295 0.00000 -0.05245 -0.05249 1.66787 A32 1.90825 0.00184 0.00000 -0.00373 -0.00440 1.90385 A33 1.90956 0.00268 0.00000 0.00342 0.00307 1.91262 A34 1.90825 0.00184 0.00000 -0.00373 -0.00440 1.90385 A35 1.90956 0.00268 0.00000 0.00342 0.00307 1.91262 A36 2.07468 0.00129 0.00000 0.03651 0.03653 2.11122 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13318 -0.00019 0.00000 -0.00490 -0.00489 -3.13807 D3 3.13318 0.00019 0.00000 0.00490 0.00489 3.13807 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00196 -0.00011 0.00000 -0.00339 -0.00339 -0.00143 D6 3.14129 -0.00003 0.00000 -0.00087 -0.00087 3.14042 D7 -3.13042 -0.00031 0.00000 -0.00870 -0.00871 -3.13913 D8 0.00891 -0.00023 0.00000 -0.00618 -0.00619 0.00272 D9 2.06945 -0.00445 0.00000 -0.04846 -0.04880 2.02066 D10 -0.05961 -0.00024 0.00000 -0.00391 -0.00396 -0.06357 D11 -2.18930 0.00422 0.00000 0.04394 0.04426 -2.14504 D12 -1.08096 -0.00426 0.00000 -0.04338 -0.04369 -1.12466 D13 3.07316 -0.00005 0.00000 0.00117 0.00114 3.07430 D14 0.94347 0.00441 0.00000 0.04902 0.04936 0.99283 D15 -0.00196 0.00011 0.00000 0.00339 0.00339 0.00143 D16 -3.14129 0.00003 0.00000 0.00087 0.00087 -3.14042 D17 3.13042 0.00031 0.00000 0.00870 0.00871 3.13913 D18 -0.00891 0.00023 0.00000 0.00618 0.00619 -0.00272 D19 -2.06945 0.00445 0.00000 0.04846 0.04880 -2.02066 D20 0.05961 0.00024 0.00000 0.00391 0.00396 0.06357 D21 2.18930 -0.00422 0.00000 -0.04394 -0.04426 2.14504 D22 1.08096 0.00426 0.00000 0.04338 0.04369 1.12466 D23 -3.07316 0.00005 0.00000 -0.00117 -0.00114 -3.07430 D24 -0.94347 -0.00441 0.00000 -0.04902 -0.04936 -0.99283 D25 0.00197 -0.00011 0.00000 -0.00341 -0.00340 -0.00143 D26 -3.13868 -0.00007 0.00000 -0.00210 -0.00210 -3.14077 D27 3.14130 -0.00003 0.00000 -0.00089 -0.00088 3.14042 D28 0.00066 0.00002 0.00000 0.00041 0.00042 0.00108 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14064 0.00004 0.00000 0.00131 0.00131 -3.13933 D31 3.14064 -0.00004 0.00000 -0.00131 -0.00131 3.13933 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00197 0.00011 0.00000 0.00341 0.00340 0.00143 D34 -3.14130 0.00003 0.00000 0.00089 0.00088 -3.14042 D35 3.13868 0.00007 0.00000 0.00210 0.00210 3.14077 D36 -0.00066 -0.00002 0.00000 -0.00041 -0.00042 -0.00108 D37 0.08260 -0.00027 0.00000 0.00306 0.00310 0.08570 D38 -1.90814 0.00295 0.00000 0.03207 0.03188 -1.87626 D39 2.07521 -0.00231 0.00000 -0.01585 -0.01577 2.05943 D40 -2.03823 -0.00165 0.00000 -0.00919 -0.00828 -2.04651 D41 2.25421 0.00157 0.00000 0.01982 0.02050 2.27472 D42 -0.04562 -0.00368 0.00000 -0.02810 -0.02715 -0.07277 D43 2.20477 0.00090 0.00000 0.01107 0.01029 2.21506 D44 0.21403 0.00412 0.00000 0.04008 0.03907 0.25310 D45 -2.08580 -0.00113 0.00000 -0.00784 -0.00859 -2.09439 D46 -0.08260 0.00027 0.00000 -0.00306 -0.00310 -0.08570 D47 1.90814 -0.00295 0.00000 -0.03207 -0.03188 1.87626 D48 -2.07521 0.00231 0.00000 0.01585 0.01577 -2.05943 D49 2.03823 0.00165 0.00000 0.00919 0.00828 2.04651 D50 -2.25421 -0.00157 0.00000 -0.01982 -0.02050 -2.27472 D51 0.04562 0.00368 0.00000 0.02810 0.02715 0.07277 D52 -2.20477 -0.00090 0.00000 -0.01107 -0.01029 -2.21506 D53 -0.21403 -0.00412 0.00000 -0.04008 -0.03907 -0.25310 D54 2.08580 0.00113 0.00000 0.00784 0.00859 2.09439 Item Value Threshold Converged? Maximum Force 0.029207 0.000450 NO RMS Force 0.006102 0.000300 NO Maximum Displacement 0.102593 0.001800 NO RMS Displacement 0.030674 0.001200 NO Predicted change in Energy=-6.950526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769237 0.702759 -0.103686 2 6 0 -0.769191 -0.702779 -0.103893 3 6 0 -1.975535 -1.399709 -0.174481 4 6 0 -3.180296 -0.697528 -0.246503 5 6 0 -3.180341 0.697394 -0.246297 6 6 0 -1.975626 1.399632 -0.174069 7 6 0 0.596023 1.344386 -0.018994 8 6 0 0.596110 -1.344341 -0.019389 9 1 0 -1.979490 -2.486634 -0.173771 10 1 0 -4.118919 -1.241861 -0.300649 11 1 0 -4.119000 1.241681 -0.300283 12 1 0 -1.979652 2.486556 -0.173039 13 1 0 0.852306 1.923779 -0.914571 14 1 0 0.852431 -1.923454 -0.915137 15 16 0 1.801731 0.000034 0.166048 16 8 0 2.310797 -0.000151 1.536506 17 8 0 2.715130 0.000232 -0.975760 18 1 0 0.695376 2.021958 0.837381 19 1 0 0.695507 -2.022159 0.836786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405538 0.000000 3 C 2.424983 1.394977 0.000000 4 C 2.791847 2.415325 1.396314 0.000000 5 C 2.415325 2.791847 2.419619 1.394922 0.000000 6 C 1.394977 2.424983 2.799341 2.419619 1.396314 7 C 1.510891 2.462092 3.763926 4.299041 3.838123 8 C 2.462092 1.510891 2.576912 3.838123 4.299041 9 H 3.412016 2.156813 1.086932 2.155951 3.403724 10 H 3.878236 3.398529 2.152888 1.086390 2.155131 11 H 3.398529 3.878236 3.403999 2.155131 1.086390 12 H 2.156813 3.412016 3.886267 3.403724 2.155951 13 H 2.185823 3.191435 4.426058 4.855867 4.267652 14 H 3.191435 2.185823 2.969894 4.267652 4.855867 15 S 2.678890 2.678890 4.042645 5.047512 5.047512 16 O 3.559624 3.559624 4.822746 5.815287 5.815287 17 O 3.659900 3.659900 4.960265 5.981199 5.981199 18 H 2.184258 3.233441 4.457065 4.857081 4.236745 19 H 3.233441 2.184258 2.923110 4.236745 4.857081 6 7 8 9 10 6 C 0.000000 7 C 2.576912 0.000000 8 C 3.763926 2.688727 0.000000 9 H 3.886267 4.618867 2.821769 0.000000 10 H 3.403999 5.385042 4.724522 2.478450 0.000000 11 H 2.152888 4.724522 5.385042 4.300447 2.483542 12 H 1.086932 2.821769 4.618867 4.973190 4.300447 13 H 2.969894 1.097012 3.398175 5.293353 5.925474 14 H 4.426058 3.398175 1.097012 2.981035 5.055342 15 S 4.042645 1.815283 1.815283 4.538350 6.067471 16 O 4.822746 2.677276 2.677276 5.245398 6.801340 17 O 4.960265 2.685660 2.685660 5.372815 6.978739 18 H 2.923110 1.096518 3.475037 5.338982 5.926639 19 H 4.457065 3.475037 1.096518 2.896993 5.008125 11 12 13 14 15 11 H 0.000000 12 H 2.478450 0.000000 13 H 5.055342 2.981035 0.000000 14 H 5.925474 5.293353 3.847233 0.000000 15 S 6.067471 4.538350 2.402069 2.402069 0.000000 16 O 6.801340 5.245398 3.440418 3.440418 1.461952 17 O 6.978739 5.372815 2.678412 2.678412 1.462198 18 H 5.008125 2.896993 1.761704 4.319984 2.400601 19 H 5.926639 5.338982 4.319984 1.761704 2.400601 16 17 18 19 16 O 0.000000 17 O 2.544595 0.000000 18 H 2.680912 3.384415 0.000000 19 H 2.680912 3.384415 4.044117 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037680 0.729262 0.702769 2 6 0 0.037680 0.729262 -0.702769 3 6 0 0.007450 1.937308 -1.399670 4 6 0 -0.021010 3.143867 -0.697461 5 6 0 -0.021010 3.143867 0.697461 6 6 0 0.007450 1.937308 1.399670 7 6 0 0.067081 -0.638321 1.344364 8 6 0 0.067081 -0.638321 -1.344364 9 1 0 0.006252 1.941212 -2.486595 10 1 0 -0.045304 4.083750 -1.241771 11 1 0 -0.045304 4.083750 1.241771 12 1 0 0.006252 1.941212 2.486595 13 1 0 0.980978 -0.819139 1.923616 14 1 0 0.980978 -0.819139 -1.923616 15 16 0 -0.017103 -1.855224 0.000000 16 8 0 -1.340403 -2.476658 0.000000 17 8 0 1.196809 -2.670357 0.000000 18 1 0 -0.777943 -0.808664 2.022059 19 1 0 -0.777943 -0.808664 -2.022059 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5247933 0.6559505 0.5871914 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 709.8681791546 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 2.89D-04 NBF= 104 81 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 104 81 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.000000 0.000000 -0.010560 Ang= -1.21 deg. Initial guess 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') (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') (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') (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") (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") (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") ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=222218619. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.243881570 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003400738 -0.003613934 0.000599525 2 6 0.003400503 0.003613979 0.000600589 3 6 -0.001357557 -0.001039929 -0.000177431 4 6 0.001112396 -0.002318845 0.000042389 5 6 0.001112245 0.002318904 0.000043072 6 6 -0.001357625 0.001039892 -0.000177124 7 6 -0.009001304 0.015743786 -0.001762686 8 6 -0.009000279 -0.015743852 -0.001767322 9 1 0.000167231 -0.000077584 0.000106056 10 1 0.000103980 -0.000044847 -0.000021973 11 1 0.000103977 0.000044860 -0.000021960 12 1 0.000167226 0.000077564 0.000106079 13 1 0.001013855 -0.003256799 -0.000641181 14 1 0.001013643 0.003257053 -0.000640222 15 16 -0.003156154 0.000000011 -0.000772653 16 8 0.003847387 -0.000001149 0.008654923 17 8 0.006165029 0.000001141 -0.006385639 18 1 0.001132448 -0.002884817 0.001107354 19 1 0.001132260 0.002884565 0.001108204 ------------------------------------------------------------------- Cartesian Forces: Max 0.015743852 RMS 0.004099704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009452358 RMS 0.001872804 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.52D-03 DEPred=-6.95D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 5.0454D-01 8.1257D-01 Trust test= 1.08D+00 RLast= 2.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00706 0.01190 0.01427 0.01624 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02140 Eigenvalues --- 0.03196 0.04772 0.05687 0.06247 0.06867 Eigenvalues --- 0.07878 0.07938 0.08497 0.08504 0.10200 Eigenvalues --- 0.10906 0.13001 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.22000 0.22546 0.24091 0.24144 Eigenvalues --- 0.24658 0.25645 0.27356 0.32151 0.32536 Eigenvalues --- 0.32602 0.32613 0.32617 0.34752 0.34878 Eigenvalues --- 0.34958 0.34996 0.35177 0.39265 0.41728 Eigenvalues --- 0.44415 0.45709 0.46112 0.46669 0.91588 Eigenvalues --- 0.97530 RFO step: Lambda=-1.61201701D-03 EMin= 7.05697377D-03 Quartic linear search produced a step of 0.20418. Iteration 1 RMS(Cart)= 0.00947346 RMS(Int)= 0.00030901 Iteration 2 RMS(Cart)= 0.00021749 RMS(Int)= 0.00023492 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00023492 ClnCor: largest displacement from symmetrization is 5.22D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65608 0.00116 -0.00531 0.00622 0.00087 2.65695 R2 2.63612 0.00064 0.00070 0.00148 0.00218 2.63830 R3 2.85517 -0.00166 0.00782 -0.00967 -0.00187 2.85330 R4 2.63612 0.00064 0.00070 0.00148 0.00218 2.63830 R5 2.85517 -0.00166 0.00782 -0.00967 -0.00187 2.85330 R6 2.63865 -0.00116 -0.00235 -0.00213 -0.00448 2.63418 R7 2.05400 0.00008 -0.00057 0.00054 -0.00004 2.05397 R8 2.63602 0.00215 -0.00032 0.00542 0.00510 2.64112 R9 2.05298 -0.00007 -0.00118 0.00033 -0.00084 2.05214 R10 2.63865 -0.00116 -0.00235 -0.00213 -0.00448 2.63418 R11 2.05298 -0.00007 -0.00118 0.00033 -0.00084 2.05214 R12 2.05400 0.00008 -0.00057 0.00054 -0.00004 2.05397 R13 2.07305 -0.00096 -0.00500 -0.00114 -0.00614 2.06691 R14 3.43039 0.00691 0.01375 0.02307 0.03684 3.46723 R15 2.07212 -0.00082 -0.00514 -0.00054 -0.00568 2.06644 R16 2.07305 -0.00096 -0.00500 -0.00114 -0.00614 2.06691 R17 3.43039 0.00691 0.01375 0.02307 0.03684 3.46723 R18 2.07212 -0.00082 -0.00514 -0.00054 -0.00568 2.06644 R19 2.76269 0.00945 0.00603 0.00887 0.01490 2.77759 R20 2.76315 0.00884 0.00600 0.00814 0.01415 2.77730 A1 2.09391 0.00007 -0.00058 0.00047 -0.00010 2.09381 A2 2.00937 0.00260 -0.00095 0.01549 0.01448 2.02385 A3 2.17990 -0.00268 0.00153 -0.01595 -0.01438 2.16552 A4 2.09391 0.00007 -0.00058 0.00047 -0.00010 2.09381 A5 2.00937 0.00260 -0.00095 0.01549 0.01448 2.02385 A6 2.17990 -0.00268 0.00153 -0.01595 -0.01438 2.16552 A7 2.09153 -0.00032 0.00157 -0.00191 -0.00035 2.09118 A8 2.09753 -0.00002 -0.00085 -0.00034 -0.00119 2.09634 A9 2.09413 0.00034 -0.00072 0.00225 0.00153 2.09567 A10 2.09775 0.00025 -0.00099 0.00144 0.00044 2.09819 A11 2.08985 -0.00022 0.00072 -0.00152 -0.00080 2.08905 A12 2.09558 -0.00003 0.00027 0.00009 0.00036 2.09594 A13 2.09775 0.00025 -0.00099 0.00144 0.00044 2.09819 A14 2.09558 -0.00003 0.00027 0.00009 0.00036 2.09594 A15 2.08985 -0.00022 0.00072 -0.00152 -0.00080 2.08905 A16 2.09153 -0.00032 0.00157 -0.00191 -0.00035 2.09118 A17 2.09753 -0.00002 -0.00085 -0.00034 -0.00119 2.09634 A18 2.09413 0.00034 -0.00072 0.00225 0.00153 2.09567 A19 1.97103 0.00153 0.00489 0.00884 0.01312 1.98415 A20 1.86648 -0.00326 0.00626 -0.02569 -0.01939 1.84709 A21 1.96933 0.00165 0.00432 0.01039 0.01410 1.98343 A22 1.89567 -0.00064 -0.01308 -0.01147 -0.02462 1.87105 A23 1.86508 0.00131 0.00987 0.02836 0.03695 1.90203 A24 1.89424 -0.00074 -0.01337 -0.01243 -0.02588 1.86836 A25 1.97103 0.00153 0.00489 0.00884 0.01312 1.98415 A26 1.86648 -0.00326 0.00626 -0.02569 -0.01939 1.84709 A27 1.96933 0.00165 0.00432 0.01039 0.01410 1.98343 A28 1.89567 -0.00064 -0.01308 -0.01147 -0.02462 1.87105 A29 1.86508 0.00131 0.00987 0.02836 0.03695 1.90203 A30 1.89424 -0.00074 -0.01337 -0.01243 -0.02588 1.86836 A31 1.66787 0.00129 -0.01072 0.01906 0.00829 1.67616 A32 1.90385 -0.00011 -0.00090 0.00079 -0.00025 1.90360 A33 1.91262 -0.00017 0.00063 -0.00051 0.00004 1.91267 A34 1.90385 -0.00011 -0.00090 0.00079 -0.00025 1.90360 A35 1.91262 -0.00017 0.00063 -0.00051 0.00004 1.91267 A36 2.11122 -0.00035 0.00746 -0.01234 -0.00488 2.10633 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13807 -0.00006 -0.00100 -0.00425 -0.00531 3.13981 D3 3.13807 0.00006 0.00100 0.00425 0.00531 -3.13981 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00143 -0.00002 -0.00069 -0.00002 -0.00072 -0.00215 D6 3.14042 -0.00002 -0.00018 -0.00056 -0.00075 3.13967 D7 -3.13913 -0.00010 -0.00178 -0.00479 -0.00655 3.13750 D8 0.00272 -0.00010 -0.00126 -0.00533 -0.00657 -0.00385 D9 2.02066 -0.00212 -0.00996 -0.03354 -0.04389 1.97676 D10 -0.06357 -0.00009 -0.00081 -0.00769 -0.00853 -0.07210 D11 -2.14504 0.00199 0.00904 0.01833 0.02775 -2.11730 D12 -1.12466 -0.00205 -0.00892 -0.02901 -0.03831 -1.16296 D13 3.07430 -0.00002 0.00023 -0.00316 -0.00294 3.07135 D14 0.99283 0.00207 0.01008 0.02287 0.03333 1.02616 D15 0.00143 0.00002 0.00069 0.00002 0.00072 0.00215 D16 -3.14042 0.00002 0.00018 0.00056 0.00075 -3.13967 D17 3.13913 0.00010 0.00178 0.00479 0.00655 -3.13750 D18 -0.00272 0.00010 0.00126 0.00533 0.00657 0.00385 D19 -2.02066 0.00212 0.00996 0.03354 0.04389 -1.97676 D20 0.06357 0.00009 0.00081 0.00769 0.00853 0.07210 D21 2.14504 -0.00199 -0.00904 -0.01833 -0.02775 2.11730 D22 1.12466 0.00205 0.00892 0.02901 0.03831 1.16296 D23 -3.07430 0.00002 -0.00023 0.00316 0.00294 -3.07135 D24 -0.99283 -0.00207 -0.01008 -0.02287 -0.03333 -1.02616 D25 -0.00143 -0.00002 -0.00069 -0.00002 -0.00073 -0.00216 D26 -3.14077 -0.00002 -0.00043 -0.00068 -0.00111 3.14130 D27 3.14042 -0.00002 -0.00018 -0.00056 -0.00075 3.13967 D28 0.00108 -0.00002 0.00009 -0.00121 -0.00113 -0.00005 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13933 0.00000 0.00027 -0.00065 -0.00038 -3.13971 D31 3.13933 0.00000 -0.00027 0.00065 0.00038 3.13971 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00143 0.00002 0.00069 0.00002 0.00073 0.00216 D34 -3.14042 0.00002 0.00018 0.00056 0.00075 -3.13967 D35 3.14077 0.00002 0.00043 0.00068 0.00111 -3.14130 D36 -0.00108 0.00002 -0.00009 0.00121 0.00113 0.00005 D37 0.08570 0.00007 0.00063 0.01066 0.01129 0.09699 D38 -1.87626 -0.00031 0.00651 0.00171 0.00817 -1.86809 D39 2.05943 0.00040 -0.00322 0.01813 0.01492 2.07436 D40 -2.04651 0.00052 -0.00169 0.02175 0.02015 -2.02636 D41 2.27472 0.00013 0.00419 0.01280 0.01703 2.29175 D42 -0.07277 0.00084 -0.00554 0.02923 0.02378 -0.04899 D43 2.21506 -0.00029 0.00210 0.00100 0.00304 2.21810 D44 0.25310 -0.00067 0.00798 -0.00795 -0.00008 0.25302 D45 -2.09439 0.00004 -0.00175 0.00847 0.00667 -2.08772 D46 -0.08570 -0.00007 -0.00063 -0.01066 -0.01129 -0.09699 D47 1.87626 0.00031 -0.00651 -0.00171 -0.00817 1.86809 D48 -2.05943 -0.00040 0.00322 -0.01813 -0.01492 -2.07436 D49 2.04651 -0.00052 0.00169 -0.02175 -0.02015 2.02636 D50 -2.27472 -0.00013 -0.00419 -0.01280 -0.01703 -2.29175 D51 0.07277 -0.00084 0.00554 -0.02923 -0.02378 0.04899 D52 -2.21506 0.00029 -0.00210 -0.00100 -0.00304 -2.21810 D53 -0.25310 0.00067 -0.00798 0.00795 0.00008 -0.25302 D54 2.09439 -0.00004 0.00175 -0.00847 -0.00667 2.08772 Item Value Threshold Converged? Maximum Force 0.009452 0.000450 NO RMS Force 0.001873 0.000300 NO Maximum Displacement 0.036926 0.001800 NO RMS Displacement 0.009427 0.001200 NO Predicted change in Energy=-1.034699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770103 0.702989 -0.101876 2 6 0 -0.770057 -0.703009 -0.102083 3 6 0 -1.977492 -1.400400 -0.172259 4 6 0 -3.179876 -0.698878 -0.244543 5 6 0 -3.179921 0.698742 -0.244337 6 6 0 -1.977583 1.400322 -0.171846 7 6 0 0.585310 1.363926 -0.025543 8 6 0 0.585399 -1.363880 -0.025945 9 1 0 -1.980305 -2.487308 -0.170777 10 1 0 -4.117880 -1.243322 -0.299327 11 1 0 -4.117961 1.243141 -0.298961 12 1 0 -1.980466 2.487229 -0.170045 13 1 0 0.858500 1.912026 -0.931785 14 1 0 0.858624 -1.911696 -0.932347 15 16 0 1.796948 0.000033 0.169769 16 8 0 2.301339 -0.000153 1.550353 17 8 0 2.726753 0.000231 -0.968404 18 1 0 0.703381 2.023831 0.838376 19 1 0 0.703513 -2.024032 0.837780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405998 0.000000 3 C 2.426311 1.396130 0.000000 4 C 2.791521 2.414029 1.393946 0.000000 5 C 2.414029 2.791521 2.420212 1.397620 0.000000 6 C 1.396130 2.426311 2.800721 2.420212 1.393946 7 C 1.509904 2.472873 3.772397 4.298807 3.829792 8 C 2.472873 1.509904 2.567324 3.829792 4.298807 9 H 3.412818 2.157114 1.086913 2.154738 3.405203 10 H 3.877464 3.396876 2.149902 1.085943 2.157407 11 H 3.396876 3.877464 3.403817 2.157407 1.085943 12 H 2.157114 3.412818 3.887631 3.405203 2.154738 13 H 2.191544 3.190456 4.426273 4.857735 4.272409 14 H 3.190456 2.191544 2.980388 4.272409 4.857735 15 S 2.675385 2.675385 4.040371 5.042708 5.042708 16 O 3.557811 3.557811 4.820423 5.809783 5.809783 17 O 3.670523 3.670523 4.972478 5.991744 5.991744 18 H 2.190856 3.239002 4.464730 4.864724 4.243602 19 H 3.239002 2.190856 2.932044 4.243602 4.864724 6 7 8 9 10 6 C 0.000000 7 C 2.567324 0.000000 8 C 3.772397 2.727806 0.000000 9 H 3.887631 4.629846 2.804621 0.000000 10 H 3.403817 5.384487 4.712760 2.476541 0.000000 11 H 2.149902 4.712760 5.384487 4.301425 2.486463 12 H 1.086913 2.804621 4.629846 4.974537 4.301425 13 H 2.980388 1.093764 3.409793 5.290754 5.926261 14 H 4.426273 3.409793 1.093764 2.995135 5.060932 15 S 4.040371 1.834779 1.834779 4.535469 6.062275 16 O 4.820423 2.699799 2.699799 5.242204 6.795083 17 O 4.972478 2.708215 2.708215 5.383350 6.988784 18 H 2.932044 1.093513 3.498222 5.345178 5.934072 19 H 4.464730 3.498222 1.093513 2.904254 5.014813 11 12 13 14 15 11 H 0.000000 12 H 2.476541 0.000000 13 H 5.060932 2.995135 0.000000 14 H 5.926261 5.290754 3.823721 0.000000 15 S 6.062275 4.535469 2.397878 2.397878 0.000000 16 O 6.795083 5.242204 3.449525 3.449525 1.469838 17 O 6.988784 5.383350 2.673326 2.673326 1.469685 18 H 5.014813 2.904254 1.780458 4.318325 2.395554 19 H 5.934072 5.345178 4.318325 1.780458 2.395554 16 17 18 19 16 O 0.000000 17 O 2.554430 0.000000 18 H 2.675237 3.384293 0.000000 19 H 2.675237 3.384293 4.047862 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037990 0.728049 0.702999 2 6 0 0.037990 0.728049 -0.702999 3 6 0 0.006859 1.937137 -1.400361 4 6 0 -0.021541 3.141340 -0.698810 5 6 0 -0.021541 3.141340 0.698810 6 6 0 0.006859 1.937137 1.400361 7 6 0 0.075354 -0.629014 1.363903 8 6 0 0.075354 -0.629014 -1.363903 9 1 0 0.004985 1.939838 -2.487269 10 1 0 -0.045459 4.080652 -1.243232 11 1 0 -0.045459 4.080652 1.243232 12 1 0 0.004985 1.939838 2.487269 13 1 0 1.001346 -0.825484 1.911861 14 1 0 1.001346 -0.825484 -1.911861 15 16 0 -0.018169 -1.852712 0.000000 16 8 0 -1.351745 -2.470771 0.000000 17 8 0 1.193762 -2.684095 0.000000 18 1 0 -0.775569 -0.818919 2.023931 19 1 0 -0.775569 -0.818919 -2.023931 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5024917 0.6558111 0.5865130 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 708.3515141412 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 2.90D-04 NBF= 104 81 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 104 81 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000450 Ang= 0.05 deg. Initial guess 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') (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') (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') (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") (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") (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") ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=222218619. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.245054244 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002393643 -0.001218036 0.000127578 2 6 0.002393564 0.001218154 0.000127936 3 6 -0.000459700 -0.000353272 -0.000004361 4 6 -0.000142358 -0.000077627 0.000012273 5 6 -0.000142363 0.000077614 0.000012296 6 6 -0.000459723 0.000353243 -0.000004257 7 6 -0.002574698 0.001823519 -0.000241389 8 6 -0.002574580 -0.001823616 -0.000241926 9 1 0.000174805 -0.000004297 0.000047413 10 1 -0.000314543 0.000012138 -0.000025248 11 1 -0.000314542 -0.000012151 -0.000025251 12 1 0.000174805 0.000004294 0.000047414 13 1 -0.000051751 -0.000232587 -0.000761840 14 1 -0.000051766 0.000232808 -0.000761772 15 16 0.001049272 0.000000016 0.000124166 16 8 0.000205087 -0.000000139 0.000992693 17 8 0.000731552 0.000000112 -0.000596748 18 1 -0.000018355 0.000082584 0.000585524 19 1 -0.000018349 -0.000082758 0.000585499 ------------------------------------------------------------------- Cartesian Forces: Max 0.002574698 RMS 0.000842758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001793830 RMS 0.000430973 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.17D-03 DEPred=-1.03D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 8.4853D-01 4.7895D-01 Trust test= 1.13D+00 RLast= 1.60D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00694 0.01199 0.01426 0.01627 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02139 Eigenvalues --- 0.03322 0.04984 0.05347 0.06398 0.06749 Eigenvalues --- 0.07779 0.08053 0.08193 0.08601 0.10120 Eigenvalues --- 0.10703 0.13023 0.15989 0.16000 0.16000 Eigenvalues --- 0.16011 0.21777 0.22000 0.22718 0.24119 Eigenvalues --- 0.24665 0.25693 0.27367 0.32190 0.32602 Eigenvalues --- 0.32609 0.32617 0.32665 0.34801 0.34878 Eigenvalues --- 0.34988 0.34996 0.35712 0.39288 0.41734 Eigenvalues --- 0.44458 0.45924 0.46112 0.46622 0.91342 Eigenvalues --- 0.97530 RFO step: Lambda=-7.55425942D-05 EMin= 6.93889565D-03 Quartic linear search produced a step of 0.19406. Iteration 1 RMS(Cart)= 0.00874448 RMS(Int)= 0.00006059 Iteration 2 RMS(Cart)= 0.00005723 RMS(Int)= 0.00003923 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003923 ClnCor: largest displacement from symmetrization is 6.01D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65695 -0.00065 0.00017 -0.00286 -0.00268 2.65427 R2 2.63830 0.00084 0.00042 0.00187 0.00229 2.64060 R3 2.85330 -0.00141 -0.00036 -0.00385 -0.00421 2.84909 R4 2.63830 0.00084 0.00042 0.00187 0.00229 2.64060 R5 2.85330 -0.00141 -0.00036 -0.00385 -0.00421 2.84909 R6 2.63418 0.00038 -0.00087 0.00134 0.00048 2.63465 R7 2.05397 0.00000 -0.00001 -0.00006 -0.00006 2.05391 R8 2.64112 0.00003 0.00099 -0.00066 0.00033 2.64145 R9 2.05214 0.00027 -0.00016 0.00087 0.00071 2.05285 R10 2.63418 0.00038 -0.00087 0.00134 0.00048 2.63465 R11 2.05214 0.00027 -0.00016 0.00087 0.00071 2.05285 R12 2.05397 0.00000 -0.00001 -0.00006 -0.00006 2.05391 R13 2.06691 0.00050 -0.00119 0.00206 0.00087 2.06778 R14 3.46723 0.00179 0.00715 0.00436 0.01150 3.47873 R15 2.06644 0.00051 -0.00110 0.00200 0.00090 2.06734 R16 2.06691 0.00050 -0.00119 0.00206 0.00087 2.06778 R17 3.46723 0.00179 0.00715 0.00436 0.01150 3.47873 R18 2.06644 0.00051 -0.00110 0.00200 0.00090 2.06734 R19 2.77759 0.00100 0.00289 -0.00016 0.00274 2.78033 R20 2.77730 0.00093 0.00275 -0.00014 0.00260 2.77991 A1 2.09381 -0.00012 -0.00002 -0.00069 -0.00071 2.09310 A2 2.02385 0.00079 0.00281 0.00140 0.00421 2.02806 A3 2.16552 -0.00067 -0.00279 -0.00071 -0.00350 2.16202 A4 2.09381 -0.00012 -0.00002 -0.00069 -0.00071 2.09310 A5 2.02385 0.00079 0.00281 0.00140 0.00421 2.02806 A6 2.16552 -0.00067 -0.00279 -0.00071 -0.00350 2.16202 A7 2.09118 0.00029 -0.00007 0.00175 0.00169 2.09286 A8 2.09634 -0.00033 -0.00023 -0.00204 -0.00227 2.09408 A9 2.09567 0.00004 0.00030 0.00028 0.00058 2.09624 A10 2.09819 -0.00017 0.00009 -0.00106 -0.00098 2.09722 A11 2.08905 0.00026 -0.00015 0.00192 0.00176 2.09082 A12 2.09594 -0.00009 0.00007 -0.00086 -0.00079 2.09515 A13 2.09819 -0.00017 0.00009 -0.00106 -0.00098 2.09722 A14 2.09594 -0.00009 0.00007 -0.00086 -0.00079 2.09515 A15 2.08905 0.00026 -0.00015 0.00192 0.00176 2.09082 A16 2.09118 0.00029 -0.00007 0.00175 0.00169 2.09286 A17 2.09634 -0.00033 -0.00023 -0.00204 -0.00227 2.09408 A18 2.09567 0.00004 0.00030 0.00028 0.00058 2.09624 A19 1.98415 0.00007 0.00255 -0.00229 0.00011 1.98426 A20 1.84709 -0.00069 -0.00376 -0.00102 -0.00484 1.84225 A21 1.98343 0.00011 0.00274 -0.00191 0.00069 1.98412 A22 1.87105 0.00018 -0.00478 0.00218 -0.00257 1.86848 A23 1.90203 0.00019 0.00717 0.00180 0.00884 1.91087 A24 1.86836 0.00013 -0.00502 0.00165 -0.00336 1.86500 A25 1.98415 0.00007 0.00255 -0.00229 0.00011 1.98426 A26 1.84709 -0.00069 -0.00376 -0.00102 -0.00484 1.84225 A27 1.98343 0.00011 0.00274 -0.00191 0.00069 1.98412 A28 1.87105 0.00018 -0.00478 0.00218 -0.00257 1.86848 A29 1.90203 0.00019 0.00717 0.00180 0.00884 1.91087 A30 1.86836 0.00013 -0.00502 0.00165 -0.00336 1.86500 A31 1.67616 -0.00022 0.00161 -0.00238 -0.00082 1.67534 A32 1.90360 0.00003 -0.00005 -0.00046 -0.00051 1.90309 A33 1.91267 0.00008 0.00001 0.00049 0.00052 1.91318 A34 1.90360 0.00003 -0.00005 -0.00046 -0.00051 1.90309 A35 1.91267 0.00008 0.00001 0.00049 0.00052 1.91318 A36 2.10633 -0.00005 -0.00095 0.00146 0.00050 2.10684 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13981 0.00000 -0.00103 0.00035 -0.00070 3.13911 D3 -3.13981 0.00000 0.00103 -0.00035 0.00070 -3.13911 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00215 0.00000 -0.00014 0.00045 0.00030 -0.00185 D6 3.13967 -0.00002 -0.00014 -0.00076 -0.00091 3.13877 D7 3.13750 0.00001 -0.00127 0.00083 -0.00044 3.13706 D8 -0.00385 -0.00001 -0.00128 -0.00038 -0.00165 -0.00551 D9 1.97676 -0.00026 -0.00852 -0.00793 -0.01653 1.96023 D10 -0.07210 -0.00007 -0.00166 -0.00869 -0.01037 -0.08247 D11 -2.11730 0.00015 0.00538 -0.00902 -0.00358 -2.12087 D12 -1.16296 -0.00026 -0.00743 -0.00830 -0.01580 -1.17877 D13 3.07135 -0.00007 -0.00057 -0.00906 -0.00964 3.06171 D14 1.02616 0.00015 0.00647 -0.00939 -0.00285 1.02331 D15 0.00215 0.00000 0.00014 -0.00045 -0.00030 0.00185 D16 -3.13967 0.00002 0.00014 0.00076 0.00091 -3.13877 D17 -3.13750 -0.00001 0.00127 -0.00083 0.00044 -3.13706 D18 0.00385 0.00001 0.00128 0.00038 0.00165 0.00551 D19 -1.97676 0.00026 0.00852 0.00793 0.01653 -1.96023 D20 0.07210 0.00007 0.00166 0.00869 0.01037 0.08247 D21 2.11730 -0.00015 -0.00538 0.00902 0.00358 2.12087 D22 1.16296 0.00026 0.00743 0.00830 0.01580 1.17877 D23 -3.07135 0.00007 0.00057 0.00906 0.00964 -3.06171 D24 -1.02616 -0.00015 -0.00647 0.00939 0.00285 -1.02331 D25 -0.00216 0.00000 -0.00014 0.00045 0.00031 -0.00185 D26 3.14130 0.00001 -0.00021 0.00047 0.00025 3.14156 D27 3.13967 -0.00002 -0.00015 -0.00076 -0.00091 3.13876 D28 -0.00005 -0.00002 -0.00022 -0.00074 -0.00096 -0.00101 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13971 0.00000 -0.00007 0.00002 -0.00006 -3.13977 D31 3.13971 0.00000 0.00007 -0.00002 0.00006 3.13977 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00216 0.00000 0.00014 -0.00045 -0.00031 0.00185 D34 -3.13967 0.00002 0.00015 0.00076 0.00091 -3.13876 D35 -3.14130 -0.00001 0.00021 -0.00047 -0.00025 -3.14156 D36 0.00005 0.00002 0.00022 0.00074 0.00096 0.00101 D37 0.09699 0.00004 0.00219 0.01151 0.01369 0.11068 D38 -1.86809 0.00009 0.00159 0.01313 0.01472 -1.85337 D39 2.07436 0.00006 0.00290 0.01115 0.01404 2.08839 D40 -2.02636 0.00024 0.00391 0.01360 0.01748 -2.00888 D41 2.29175 0.00029 0.00330 0.01523 0.01851 2.31026 D42 -0.04899 0.00026 0.00461 0.01325 0.01783 -0.03116 D43 2.21810 -0.00013 0.00059 0.00960 0.01020 2.22830 D44 0.25302 -0.00008 -0.00002 0.01122 0.01123 0.26425 D45 -2.08772 -0.00011 0.00129 0.00924 0.01055 -2.07717 D46 -0.09699 -0.00004 -0.00219 -0.01151 -0.01369 -0.11068 D47 1.86809 -0.00009 -0.00159 -0.01313 -0.01472 1.85337 D48 -2.07436 -0.00006 -0.00290 -0.01115 -0.01404 -2.08839 D49 2.02636 -0.00024 -0.00391 -0.01360 -0.01748 2.00888 D50 -2.29175 -0.00029 -0.00330 -0.01523 -0.01851 -2.31026 D51 0.04899 -0.00026 -0.00461 -0.01325 -0.01783 0.03116 D52 -2.21810 0.00013 -0.00059 -0.00960 -0.01020 -2.22830 D53 -0.25302 0.00008 0.00002 -0.01122 -0.01123 -0.26425 D54 2.08772 0.00011 -0.00129 -0.00924 -0.01055 2.07717 Item Value Threshold Converged? Maximum Force 0.001794 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.033677 0.001800 NO RMS Displacement 0.008760 0.001200 NO Predicted change in Energy=-6.606927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767454 0.702281 -0.104324 2 6 0 -0.767409 -0.702300 -0.104531 3 6 0 -1.976577 -1.399438 -0.171463 4 6 0 -3.180077 -0.698965 -0.240112 5 6 0 -3.180123 0.698829 -0.239906 6 6 0 -1.976668 1.399360 -0.171051 7 6 0 0.583426 1.367948 -0.032928 8 6 0 0.583515 -1.367900 -0.033331 9 1 0 -1.977745 -2.486314 -0.169025 10 1 0 -4.118996 -1.242857 -0.292115 11 1 0 -4.119076 1.242674 -0.291749 12 1 0 -1.977907 2.486235 -0.168293 13 1 0 0.858459 1.903539 -0.946614 14 1 0 0.858583 -1.903204 -0.947174 15 16 0 1.797274 0.000032 0.177228 16 8 0 2.284585 -0.000156 1.565469 17 8 0 2.741768 0.000229 -0.950583 18 1 0 0.701208 2.031744 0.828650 19 1 0 0.701340 -2.031942 0.828052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404581 0.000000 3 C 2.425635 1.397344 0.000000 4 C 2.793327 2.416477 1.394198 0.000000 5 C 2.416477 2.793327 2.419903 1.397794 0.000000 6 C 1.397344 2.425635 2.798797 2.419903 1.394198 7 C 1.507676 2.473016 3.772430 4.298722 3.828166 8 C 2.473016 1.507676 2.564010 3.828166 4.298722 9 H 3.411177 2.156799 1.086880 2.155289 3.405271 10 H 3.879646 3.400077 2.151518 1.086319 2.157394 11 H 3.400077 3.879646 3.403752 2.157394 1.086319 12 H 2.156799 3.411177 3.885675 3.405271 2.155289 13 H 2.189993 3.184799 4.421306 4.856125 4.273278 14 H 3.184799 2.189993 2.982221 4.273278 4.856125 15 S 2.673996 2.673996 4.040056 5.043490 5.043490 16 O 3.549164 3.549164 4.809618 5.797498 5.797498 17 O 3.677454 3.677454 4.982858 6.005155 6.005155 18 H 2.189722 3.240780 4.465844 4.864504 4.240660 19 H 3.240780 2.189722 2.927513 4.240660 4.864504 6 7 8 9 10 6 C 0.000000 7 C 2.564010 0.000000 8 C 3.772430 2.735848 0.000000 9 H 3.885675 4.629628 2.798092 0.000000 10 H 3.403752 5.384816 4.711285 2.479171 0.000000 11 H 2.151518 4.711285 5.384816 4.301827 2.485531 12 H 1.086880 2.798092 4.629628 4.972550 4.301827 13 H 2.982221 1.094222 3.407637 5.283892 5.924798 14 H 4.421306 3.407637 1.094222 2.998382 5.063739 15 S 4.040056 1.840865 1.840865 4.533496 6.063605 16 O 4.809618 2.705647 2.705647 5.230383 6.782386 17 O 4.982858 2.714992 2.714992 5.391432 7.003493 18 H 2.927513 1.093990 3.509194 5.346494 5.934095 19 H 4.465844 3.509194 1.093990 2.894497 5.011294 11 12 13 14 15 11 H 0.000000 12 H 2.479171 0.000000 13 H 5.063739 2.998382 0.000000 14 H 5.924798 5.283892 3.806743 0.000000 15 S 6.063605 4.533496 2.401610 2.401610 0.000000 16 O 6.782386 5.230383 3.459544 3.459544 1.471286 17 O 7.003493 5.391432 2.677583 2.677583 1.471063 18 H 5.011294 2.894497 1.786820 4.319969 2.398658 19 H 5.934095 5.346494 4.319969 1.786820 2.398658 16 17 18 19 16 O 0.000000 17 O 2.557251 0.000000 18 H 2.679291 3.384761 0.000000 19 H 2.679291 3.384761 4.063686 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043472 0.726013 0.702290 2 6 0 0.043472 0.726013 -0.702290 3 6 0 0.008082 1.936532 -1.399399 4 6 0 -0.024911 3.141520 -0.698897 5 6 0 -0.024911 3.141520 0.698897 6 6 0 0.008082 1.936532 1.399399 7 6 0 0.086361 -0.626089 1.367924 8 6 0 0.086361 -0.626089 -1.367924 9 1 0 0.005391 1.937512 -2.486275 10 1 0 -0.052361 4.081490 -1.242766 11 1 0 -0.052361 4.081490 1.242766 12 1 0 0.005391 1.937512 2.486275 13 1 0 1.020067 -0.823095 1.903371 14 1 0 1.020067 -0.823095 -1.903371 15 16 0 -0.020877 -1.853310 0.000000 16 8 0 -1.363072 -2.455967 0.000000 17 8 0 1.182573 -2.699320 0.000000 18 1 0 -0.762114 -0.816129 2.031843 19 1 0 -0.762114 -0.816129 -2.031843 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4984319 0.6556684 0.5863974 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 707.9807848301 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 2.90D-04 NBF= 104 81 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 104 81 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000741 Ang= 0.08 deg. Initial guess 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') (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') (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') (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") (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") (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") ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=222218619. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.245138281 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000373202 0.000008828 -0.000039444 2 6 0.000373202 -0.000008792 -0.000039447 3 6 -0.000342649 -0.000028489 0.000113053 4 6 0.000176108 -0.000222715 -0.000005889 5 6 0.000176093 0.000222728 -0.000005823 6 6 -0.000342651 0.000028433 0.000113062 7 6 -0.000385505 -0.000130480 0.000114769 8 6 -0.000385513 0.000130421 0.000114807 9 1 0.000051615 -0.000036434 0.000009249 10 1 0.000009037 -0.000006522 0.000001064 11 1 0.000009037 0.000006522 0.000001066 12 1 0.000051612 0.000036435 0.000009260 13 1 -0.000055661 0.000026091 -0.000106406 14 1 -0.000055659 -0.000026063 -0.000106413 15 16 0.000872238 0.000000029 -0.000002392 16 8 -0.000365133 0.000000064 -0.000512622 17 8 -0.000197086 -0.000000098 0.000620320 18 1 0.000018847 0.000277666 -0.000139067 19 1 0.000018866 -0.000277624 -0.000139149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872238 RMS 0.000224605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000605193 RMS 0.000119779 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.40D-05 DEPred=-6.61D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 8.4853D-01 2.3208D-01 Trust test= 1.27D+00 RLast= 7.74D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00449 0.01202 0.01424 0.01628 0.02083 Eigenvalues --- 0.02100 0.02104 0.02119 0.02135 0.02138 Eigenvalues --- 0.03347 0.05039 0.06224 0.06428 0.06750 Eigenvalues --- 0.07738 0.08014 0.08130 0.08591 0.10189 Eigenvalues --- 0.10673 0.13001 0.15941 0.16000 0.16000 Eigenvalues --- 0.16048 0.21657 0.22000 0.22710 0.24118 Eigenvalues --- 0.24665 0.25761 0.27362 0.32195 0.32600 Eigenvalues --- 0.32602 0.32617 0.32644 0.34249 0.34878 Eigenvalues --- 0.34992 0.34996 0.35005 0.39280 0.41726 Eigenvalues --- 0.44418 0.46112 0.46177 0.46722 0.94970 Eigenvalues --- 0.97531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.89767839D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31057 -0.31057 Iteration 1 RMS(Cart)= 0.01169058 RMS(Int)= 0.00007270 Iteration 2 RMS(Cart)= 0.00008879 RMS(Int)= 0.00001619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001619 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65427 0.00004 -0.00083 0.00020 -0.00062 2.65365 R2 2.64060 0.00014 0.00071 0.00027 0.00098 2.64158 R3 2.84909 -0.00027 -0.00131 -0.00061 -0.00191 2.84718 R4 2.64060 0.00014 0.00071 0.00027 0.00098 2.64158 R5 2.84909 -0.00027 -0.00131 -0.00061 -0.00191 2.84718 R6 2.63465 -0.00018 0.00015 -0.00065 -0.00050 2.63415 R7 2.05391 0.00004 -0.00002 0.00012 0.00010 2.05401 R8 2.64145 0.00019 0.00010 0.00062 0.00073 2.64218 R9 2.05285 0.00000 0.00022 -0.00010 0.00012 2.05296 R10 2.63465 -0.00018 0.00015 -0.00065 -0.00050 2.63415 R11 2.05285 0.00000 0.00022 -0.00010 0.00012 2.05296 R12 2.05391 0.00004 -0.00002 0.00012 0.00010 2.05401 R13 2.06778 0.00009 0.00027 0.00005 0.00032 2.06810 R14 3.47873 0.00028 0.00357 0.00158 0.00514 3.48387 R15 2.06734 0.00006 0.00028 -0.00005 0.00023 2.06757 R16 2.06778 0.00009 0.00027 0.00005 0.00032 2.06810 R17 3.47873 0.00028 0.00357 0.00158 0.00514 3.48387 R18 2.06734 0.00006 0.00028 -0.00005 0.00023 2.06757 R19 2.78033 -0.00061 0.00085 -0.00054 0.00031 2.78063 R20 2.77991 -0.00060 0.00081 -0.00055 0.00026 2.78017 A1 2.09310 0.00000 -0.00022 0.00012 -0.00010 2.09301 A2 2.02806 0.00010 0.00131 0.00013 0.00140 2.02946 A3 2.16202 -0.00010 -0.00109 -0.00025 -0.00130 2.16072 A4 2.09310 0.00000 -0.00022 0.00012 -0.00010 2.09301 A5 2.02806 0.00010 0.00131 0.00013 0.00140 2.02946 A6 2.16202 -0.00010 -0.00109 -0.00025 -0.00130 2.16072 A7 2.09286 -0.00003 0.00052 -0.00035 0.00017 2.09303 A8 2.09408 -0.00004 -0.00070 -0.00019 -0.00089 2.09319 A9 2.09624 0.00007 0.00018 0.00054 0.00072 2.09697 A10 2.09722 0.00003 -0.00030 0.00023 -0.00007 2.09715 A11 2.09082 -0.00003 0.00055 -0.00029 0.00026 2.09108 A12 2.09515 -0.00001 -0.00024 0.00005 -0.00019 2.09496 A13 2.09722 0.00003 -0.00030 0.00023 -0.00007 2.09715 A14 2.09515 -0.00001 -0.00024 0.00005 -0.00019 2.09496 A15 2.09082 -0.00003 0.00055 -0.00029 0.00026 2.09108 A16 2.09286 -0.00003 0.00052 -0.00035 0.00017 2.09303 A17 2.09408 -0.00004 -0.00070 -0.00019 -0.00089 2.09319 A18 2.09624 0.00007 0.00018 0.00054 0.00072 2.09697 A19 1.98426 0.00002 0.00003 0.00036 0.00040 1.98465 A20 1.84225 -0.00009 -0.00150 -0.00083 -0.00240 1.83985 A21 1.98412 -0.00001 0.00021 0.00025 0.00048 1.98461 A22 1.86848 0.00008 -0.00080 0.00056 -0.00021 1.86827 A23 1.91087 -0.00009 0.00275 -0.00090 0.00183 1.91271 A24 1.86500 0.00011 -0.00104 0.00063 -0.00040 1.86460 A25 1.98426 0.00002 0.00003 0.00036 0.00040 1.98465 A26 1.84225 -0.00009 -0.00150 -0.00083 -0.00240 1.83985 A27 1.98412 -0.00001 0.00021 0.00025 0.00048 1.98461 A28 1.86848 0.00008 -0.00080 0.00056 -0.00021 1.86827 A29 1.91087 -0.00009 0.00275 -0.00090 0.00183 1.91271 A30 1.86500 0.00011 -0.00104 0.00063 -0.00040 1.86460 A31 1.67534 -0.00004 -0.00025 -0.00087 -0.00121 1.67414 A32 1.90309 -0.00003 -0.00016 -0.00055 -0.00069 1.90240 A33 1.91318 0.00006 0.00016 0.00098 0.00117 1.91435 A34 1.90309 -0.00003 -0.00016 -0.00055 -0.00069 1.90240 A35 1.91318 0.00006 0.00016 0.00098 0.00117 1.91435 A36 2.10684 -0.00003 0.00016 -0.00016 -0.00002 2.10681 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13911 0.00002 -0.00022 0.00029 0.00007 3.13918 D3 -3.13911 -0.00002 0.00022 -0.00029 -0.00007 -3.13918 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00185 -0.00001 0.00009 -0.00071 -0.00062 -0.00247 D6 3.13877 -0.00001 -0.00028 -0.00036 -0.00064 3.13813 D7 3.13706 0.00000 -0.00014 -0.00040 -0.00054 3.13652 D8 -0.00551 0.00001 -0.00051 -0.00004 -0.00056 -0.00607 D9 1.96023 0.00000 -0.00513 -0.01032 -0.01548 1.94476 D10 -0.08247 -0.00005 -0.00322 -0.01068 -0.01391 -0.09638 D11 -2.12087 -0.00012 -0.00111 -0.01105 -0.01216 -2.13303 D12 -1.17877 -0.00002 -0.00491 -0.01063 -0.01555 -1.19432 D13 3.06171 -0.00006 -0.00299 -0.01098 -0.01398 3.04773 D14 1.02331 -0.00014 -0.00089 -0.01136 -0.01223 1.01108 D15 0.00185 0.00001 -0.00009 0.00071 0.00062 0.00247 D16 -3.13877 0.00001 0.00028 0.00036 0.00064 -3.13813 D17 -3.13706 0.00000 0.00014 0.00040 0.00054 -3.13652 D18 0.00551 -0.00001 0.00051 0.00004 0.00056 0.00607 D19 -1.96023 0.00000 0.00513 0.01032 0.01548 -1.94476 D20 0.08247 0.00005 0.00322 0.01068 0.01391 0.09638 D21 2.12087 0.00012 0.00111 0.01105 0.01216 2.13303 D22 1.17877 0.00002 0.00491 0.01063 0.01555 1.19432 D23 -3.06171 0.00006 0.00299 0.01098 0.01398 -3.04773 D24 -1.02331 0.00014 0.00089 0.01136 0.01223 -1.01108 D25 -0.00185 -0.00001 0.00010 -0.00071 -0.00062 -0.00247 D26 3.14156 -0.00001 0.00008 -0.00032 -0.00024 3.14132 D27 3.13876 -0.00001 -0.00028 -0.00036 -0.00064 3.13812 D28 -0.00101 0.00000 -0.00030 0.00004 -0.00026 -0.00127 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13977 0.00001 -0.00002 0.00040 0.00038 -3.13939 D31 3.13977 -0.00001 0.00002 -0.00040 -0.00038 3.13939 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00185 0.00001 -0.00010 0.00071 0.00062 0.00247 D34 -3.13876 0.00001 0.00028 0.00036 0.00064 -3.13812 D35 -3.14156 0.00001 -0.00008 0.00032 0.00024 -3.14132 D36 0.00101 0.00000 0.00030 -0.00004 0.00026 0.00127 D37 0.11068 0.00005 0.00425 0.01429 0.01853 0.12921 D38 -1.85337 0.00010 0.00457 0.01539 0.01997 -1.83341 D39 2.08839 0.00012 0.00436 0.01525 0.01960 2.10800 D40 -2.00888 0.00004 0.00543 0.01402 0.01945 -1.98943 D41 2.31026 0.00009 0.00575 0.01512 0.02088 2.33114 D42 -0.03116 0.00011 0.00554 0.01499 0.02052 -0.01064 D43 2.22830 0.00005 0.00317 0.01447 0.01763 2.24593 D44 0.26425 0.00010 0.00349 0.01557 0.01906 0.28331 D45 -2.07717 0.00012 0.00328 0.01544 0.01870 -2.05847 D46 -0.11068 -0.00005 -0.00425 -0.01429 -0.01853 -0.12921 D47 1.85337 -0.00010 -0.00457 -0.01539 -0.01997 1.83341 D48 -2.08839 -0.00012 -0.00436 -0.01525 -0.01960 -2.10800 D49 2.00888 -0.00004 -0.00543 -0.01402 -0.01945 1.98943 D50 -2.31026 -0.00009 -0.00575 -0.01512 -0.02088 -2.33114 D51 0.03116 -0.00011 -0.00554 -0.01499 -0.02052 0.01064 D52 -2.22830 -0.00005 -0.00317 -0.01447 -0.01763 -2.24593 D53 -0.26425 -0.00010 -0.00349 -0.01557 -0.01906 -0.28331 D54 2.07717 -0.00012 -0.00328 -0.01544 -0.01870 2.05847 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.049451 0.001800 NO RMS Displacement 0.011702 0.001200 NO Predicted change in Energy=-2.263214D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766194 0.702116 -0.108112 2 6 0 -0.766148 -0.702135 -0.108318 3 6 0 -1.976117 -1.399414 -0.169917 4 6 0 -3.179690 -0.699160 -0.233964 5 6 0 -3.179736 0.699022 -0.233758 6 6 0 -1.976208 1.399335 -0.169505 7 6 0 0.583146 1.369226 -0.042701 8 6 0 0.583235 -1.369176 -0.043104 9 1 0 -1.976448 -2.486344 -0.166830 10 1 0 -4.118976 -1.242902 -0.282036 11 1 0 -4.119057 1.242717 -0.281670 12 1 0 -1.976610 2.486264 -0.166098 13 1 0 0.860505 1.892432 -0.963041 14 1 0 0.860628 -1.892093 -0.963598 15 16 0 1.796132 0.000031 0.187033 16 8 0 2.259491 -0.000160 1.583621 17 8 0 2.760041 0.000226 -0.924414 18 1 0 0.699998 2.042717 0.811606 19 1 0 0.700131 -2.042910 0.811005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404251 0.000000 3 C 2.425730 1.397862 0.000000 4 C 2.793632 2.416812 1.393931 0.000000 5 C 2.416812 2.793632 2.419960 1.398182 0.000000 6 C 1.397862 2.425730 2.798750 2.419960 1.393931 7 C 1.506663 2.472941 3.772451 4.298109 3.826873 8 C 2.472941 1.506663 2.562671 3.826873 4.298109 9 H 3.410930 2.156769 1.086934 2.155533 3.405721 10 H 3.880012 3.400597 2.151490 1.086381 2.157677 11 H 3.400597 3.880012 3.403753 2.157677 1.086381 12 H 2.156769 3.410930 3.885680 3.405721 2.155533 13 H 2.189499 3.179360 4.417208 4.855005 4.275467 14 H 3.179360 2.189499 2.986601 4.275467 4.855005 15 S 2.673116 2.673116 4.039273 5.042312 5.042312 16 O 3.536937 3.536937 4.793035 5.777275 5.777275 17 O 3.686914 3.686914 4.995944 6.020487 6.020487 18 H 2.189249 3.245005 4.469144 4.864472 4.236819 19 H 3.245005 2.189249 2.922088 4.236819 4.864472 6 7 8 9 10 6 C 0.000000 7 C 2.562671 0.000000 8 C 3.772451 2.738402 0.000000 9 H 3.885680 4.629509 2.795595 0.000000 10 H 3.403753 5.384278 4.709970 2.479888 0.000000 11 H 2.151490 4.709970 5.384278 4.302308 2.485619 12 H 1.086934 2.795595 4.629509 4.972608 4.302308 13 H 2.986601 1.094394 3.400184 5.277872 5.923623 14 H 4.417208 3.400184 1.094394 3.006156 5.067783 15 S 4.039273 1.843586 1.843586 4.532068 6.062459 16 O 4.793035 2.707448 2.707448 5.214247 6.760912 17 O 4.995944 2.718539 2.718539 5.402897 7.019892 18 H 2.922088 1.094113 3.519257 5.350990 5.934126 19 H 4.469144 3.519257 1.094113 2.883898 5.005851 11 12 13 14 15 11 H 0.000000 12 H 2.479888 0.000000 13 H 5.067783 3.006156 0.000000 14 H 5.923623 5.277872 3.784525 0.000000 15 S 6.062459 4.532068 2.404007 2.404007 0.000000 16 O 6.760912 5.214247 3.467644 3.467644 1.471449 17 O 7.019892 5.402897 2.681451 2.681451 1.471202 18 H 5.005851 2.883898 1.788217 4.319708 2.400868 19 H 5.934126 5.350990 4.319708 1.788217 2.400868 16 17 18 19 16 O 0.000000 17 O 2.557497 0.000000 18 H 2.683537 3.380727 0.000000 19 H 2.683537 3.380727 4.085627 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051253 0.724978 0.702125 2 6 0 0.051253 0.724978 -0.702125 3 6 0 0.009381 1.935807 -1.399375 4 6 0 -0.029297 3.140445 -0.699091 5 6 0 -0.029297 3.140445 0.699091 6 6 0 0.009381 1.935807 1.399375 7 6 0 0.101202 -0.625041 1.369201 8 6 0 0.101202 -0.625041 -1.369201 9 1 0 0.006115 1.935895 -2.486304 10 1 0 -0.061548 4.080420 -1.242809 11 1 0 -0.061548 4.080420 1.242809 12 1 0 0.006115 1.935895 2.486304 13 1 0 1.041913 -0.822947 1.892263 14 1 0 1.041913 -0.822947 -1.892263 15 16 0 -0.024501 -1.853167 0.000000 16 8 0 -1.376508 -2.433890 0.000000 17 8 0 1.165067 -2.718825 0.000000 18 1 0 -0.739934 -0.814304 2.042813 19 1 0 -0.739934 -0.814304 -2.042813 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4966883 0.6559527 0.5866000 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 707.9012558879 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 2.91D-04 NBF= 104 81 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 104 81 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001044 Ang= 0.12 deg. Initial guess 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') (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') (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') (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") (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") (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") ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=222218619. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.245178836 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000407358 0.000324067 -0.000076603 2 6 -0.000407337 -0.000324070 -0.000076698 3 6 -0.000025072 0.000094098 0.000131988 4 6 0.000062007 -0.000014324 -0.000011890 5 6 0.000062006 0.000014332 -0.000011886 6 6 -0.000025066 -0.000094138 0.000131961 7 6 0.000559415 -0.000849583 0.000239704 8 6 0.000559359 0.000849549 0.000239954 9 1 -0.000018141 0.000003805 0.000005132 10 1 0.000048166 0.000007854 0.000005832 11 1 0.000048167 -0.000007852 0.000005830 12 1 -0.000018141 -0.000003808 0.000005131 13 1 -0.000043997 0.000020727 0.000033337 14 1 -0.000043996 -0.000020740 0.000033331 15 16 0.000347377 0.000000030 -0.000126892 16 8 -0.000463504 0.000000087 -0.000691932 17 8 -0.000352828 -0.000000126 0.000774734 18 1 0.000059463 0.000270838 -0.000305477 19 1 0.000059480 -0.000270745 -0.000305556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849583 RMS 0.000287404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000815933 RMS 0.000152940 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.06D-05 DEPred=-2.26D-05 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 9.60D-02 DXNew= 8.4853D-01 2.8791D-01 Trust test= 1.79D+00 RLast= 9.60D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00055 0.01204 0.01419 0.01629 0.02083 Eigenvalues --- 0.02100 0.02104 0.02120 0.02135 0.02139 Eigenvalues --- 0.03355 0.05059 0.06431 0.06438 0.06714 Eigenvalues --- 0.07717 0.07809 0.08105 0.08577 0.10214 Eigenvalues --- 0.10642 0.12984 0.16000 0.16000 0.16036 Eigenvalues --- 0.16095 0.22000 0.22765 0.24106 0.24664 Eigenvalues --- 0.25668 0.27351 0.28842 0.32188 0.32602 Eigenvalues --- 0.32605 0.32617 0.32695 0.34873 0.34878 Eigenvalues --- 0.34996 0.35010 0.39159 0.41726 0.44203 Eigenvalues --- 0.44964 0.46112 0.46618 0.59079 0.95354 Eigenvalues --- 0.97535 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.02296302D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.37220 1.92101 -1.29321 Iteration 1 RMS(Cart)= 0.03539364 RMS(Int)= 0.00066931 Iteration 2 RMS(Cart)= 0.00082075 RMS(Int)= 0.00015540 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00015540 ClnCor: largest displacement from symmetrization is 2.32D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65365 0.00008 -0.00307 0.00087 -0.00217 2.65148 R2 2.64158 -0.00010 0.00235 0.00104 0.00336 2.64494 R3 2.84718 0.00023 -0.00424 -0.00287 -0.00707 2.84011 R4 2.64158 -0.00010 0.00235 0.00104 0.00336 2.64494 R5 2.84718 0.00023 -0.00424 -0.00287 -0.00707 2.84011 R6 2.63415 -0.00010 0.00093 -0.00221 -0.00125 2.63290 R7 2.05401 0.00000 -0.00015 0.00049 0.00035 2.05436 R8 2.64218 -0.00001 -0.00003 0.00230 0.00233 2.64452 R9 2.05296 -0.00005 0.00085 -0.00028 0.00056 2.05353 R10 2.63415 -0.00010 0.00093 -0.00221 -0.00125 2.63290 R11 2.05296 -0.00005 0.00085 -0.00028 0.00056 2.05353 R12 2.05401 0.00000 -0.00015 0.00049 0.00035 2.05436 R13 2.06810 -0.00003 0.00092 0.00058 0.00150 2.06960 R14 3.48387 -0.00045 0.01165 0.00531 0.01688 3.50075 R15 2.06757 -0.00007 0.00102 0.00023 0.00125 2.06882 R16 2.06810 -0.00003 0.00092 0.00058 0.00150 2.06960 R17 3.48387 -0.00045 0.01165 0.00531 0.01688 3.50075 R18 2.06757 -0.00007 0.00102 0.00023 0.00125 2.06882 R19 2.78063 -0.00080 0.00335 -0.00233 0.00101 2.78165 R20 2.78017 -0.00082 0.00320 -0.00232 0.00088 2.78105 A1 2.09301 0.00001 -0.00086 0.00045 -0.00035 2.09265 A2 2.02946 -0.00020 0.00457 0.00047 0.00467 2.03413 A3 2.16072 0.00019 -0.00371 -0.00092 -0.00432 2.15640 A4 2.09301 0.00001 -0.00086 0.00045 -0.00035 2.09265 A5 2.02946 -0.00020 0.00457 0.00047 0.00467 2.03413 A6 2.16072 0.00019 -0.00371 -0.00092 -0.00432 2.15640 A7 2.09303 -0.00004 0.00208 -0.00132 0.00068 2.09371 A8 2.09319 0.00004 -0.00237 -0.00074 -0.00308 2.09011 A9 2.09697 0.00000 0.00030 0.00206 0.00239 2.09936 A10 2.09715 0.00003 -0.00122 0.00086 -0.00033 2.09681 A11 2.09108 -0.00003 0.00212 -0.00102 0.00108 2.09216 A12 2.09496 0.00000 -0.00090 0.00016 -0.00075 2.09420 A13 2.09715 0.00003 -0.00122 0.00086 -0.00033 2.09681 A14 2.09496 0.00000 -0.00090 0.00016 -0.00075 2.09420 A15 2.09108 -0.00003 0.00212 -0.00102 0.00108 2.09216 A16 2.09303 -0.00004 0.00208 -0.00132 0.00068 2.09371 A17 2.09319 0.00004 -0.00237 -0.00074 -0.00308 2.09011 A18 2.09697 0.00000 0.00030 0.00206 0.00239 2.09936 A19 1.98465 -0.00002 -0.00011 0.00086 0.00079 1.98545 A20 1.83985 0.00020 -0.00475 -0.00358 -0.00899 1.83086 A21 1.98461 -0.00007 0.00059 0.00059 0.00133 1.98594 A22 1.86827 -0.00002 -0.00319 0.00306 0.00011 1.86838 A23 1.91271 -0.00011 0.01028 -0.00378 0.00641 1.91911 A24 1.86460 0.00003 -0.00409 0.00333 -0.00065 1.86395 A25 1.98465 -0.00002 -0.00011 0.00086 0.00079 1.98545 A26 1.83985 0.00020 -0.00475 -0.00358 -0.00899 1.83086 A27 1.98461 -0.00007 0.00059 0.00059 0.00133 1.98594 A28 1.86827 -0.00002 -0.00319 0.00306 0.00011 1.86838 A29 1.91271 -0.00011 0.01028 -0.00378 0.00641 1.91911 A30 1.86460 0.00003 -0.00409 0.00333 -0.00065 1.86395 A31 1.67414 -0.00002 -0.00030 -0.00307 -0.00415 1.66999 A32 1.90240 -0.00003 -0.00022 -0.00185 -0.00197 1.90043 A33 1.91435 0.00005 -0.00007 0.00356 0.00375 1.91810 A34 1.90240 -0.00003 -0.00022 -0.00185 -0.00197 1.90043 A35 1.91435 0.00005 -0.00007 0.00356 0.00375 1.91810 A36 2.10681 -0.00001 0.00066 -0.00085 -0.00031 2.10650 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13918 0.00002 -0.00095 0.00118 0.00018 3.13936 D3 -3.13918 -0.00002 0.00095 -0.00118 -0.00018 -3.13936 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00247 -0.00001 0.00078 -0.00256 -0.00176 -0.00423 D6 3.13813 -0.00001 -0.00078 -0.00125 -0.00201 3.13612 D7 3.13652 0.00001 -0.00023 -0.00128 -0.00155 3.13497 D8 -0.00607 0.00001 -0.00179 0.00002 -0.00180 -0.00787 D9 1.94476 0.00005 -0.01166 -0.03530 -0.04712 1.89764 D10 -0.09638 -0.00005 -0.00468 -0.03722 -0.04202 -0.13840 D11 -2.13303 -0.00018 0.00301 -0.03932 -0.03629 -2.16932 D12 -1.19432 0.00003 -0.01068 -0.03653 -0.04732 -1.24163 D13 3.04773 -0.00007 -0.00369 -0.03845 -0.04221 3.00552 D14 1.01108 -0.00020 0.00399 -0.04055 -0.03649 0.97459 D15 0.00247 0.00001 -0.00078 0.00256 0.00176 0.00423 D16 -3.13813 0.00001 0.00078 0.00125 0.00201 -3.13612 D17 -3.13652 -0.00001 0.00023 0.00128 0.00155 -3.13497 D18 0.00607 -0.00001 0.00179 -0.00002 0.00180 0.00787 D19 -1.94476 -0.00005 0.01166 0.03530 0.04712 -1.89764 D20 0.09638 0.00005 0.00468 0.03722 0.04202 0.13840 D21 2.13303 0.00018 -0.00301 0.03932 0.03629 2.16932 D22 1.19432 -0.00003 0.01068 0.03653 0.04732 1.24163 D23 -3.04773 0.00007 0.00369 0.03845 0.04221 -3.00552 D24 -1.01108 0.00020 -0.00399 0.04055 0.03649 -0.97459 D25 -0.00247 -0.00001 0.00078 -0.00256 -0.00176 -0.00424 D26 3.14132 0.00000 0.00048 -0.00117 -0.00068 3.14064 D27 3.13812 -0.00001 -0.00077 -0.00126 -0.00202 3.13610 D28 -0.00127 0.00000 -0.00108 0.00014 -0.00094 -0.00221 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13939 0.00001 -0.00031 0.00140 0.00108 -3.13831 D31 3.13939 -0.00001 0.00031 -0.00140 -0.00108 3.13831 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00247 0.00001 -0.00078 0.00256 0.00176 0.00424 D34 -3.13812 0.00001 0.00077 0.00126 0.00202 -3.13610 D35 -3.14132 0.00000 -0.00048 0.00117 0.00068 -3.14064 D36 0.00127 0.00000 0.00108 -0.00014 0.00094 0.00221 D37 0.12921 0.00007 0.00607 0.04977 0.05571 0.18492 D38 -1.83341 0.00013 0.00650 0.05353 0.06005 -1.77335 D39 2.10800 0.00013 0.00585 0.05328 0.05901 2.16701 D40 -1.98943 0.00000 0.01040 0.04909 0.05944 -1.92999 D41 2.33114 0.00005 0.01083 0.05285 0.06378 2.39492 D42 -0.01064 0.00005 0.01018 0.05260 0.06274 0.05210 D43 2.24593 0.00012 0.00213 0.05027 0.05228 2.29821 D44 0.28331 0.00017 0.00255 0.05403 0.05662 0.33994 D45 -2.05847 0.00017 0.00190 0.05378 0.05558 -2.00289 D46 -0.12921 -0.00007 -0.00607 -0.04977 -0.05571 -0.18492 D47 1.83341 -0.00013 -0.00650 -0.05353 -0.06005 1.77335 D48 -2.10800 -0.00013 -0.00585 -0.05328 -0.05901 -2.16701 D49 1.98943 0.00000 -0.01040 -0.04909 -0.05944 1.92999 D50 -2.33114 -0.00005 -0.01083 -0.05285 -0.06378 -2.39492 D51 0.01064 -0.00005 -0.01018 -0.05260 -0.06274 -0.05210 D52 -2.24593 -0.00012 -0.00213 -0.05027 -0.05228 -2.29821 D53 -0.28331 -0.00017 -0.00255 -0.05403 -0.05662 -0.33994 D54 2.05847 -0.00017 -0.00190 -0.05378 -0.05558 2.00289 Item Value Threshold Converged? Maximum Force 0.000816 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.153894 0.001800 NO RMS Displacement 0.035523 0.001200 NO Predicted change in Energy=-3.415631D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761460 0.701545 -0.119745 2 6 0 -0.761415 -0.701560 -0.119951 3 6 0 -1.973892 -1.399299 -0.165274 4 6 0 -3.177798 -0.699781 -0.215174 5 6 0 -3.177844 0.699637 -0.214968 6 6 0 -1.973983 1.399219 -0.164862 7 6 0 0.582157 1.373289 -0.072537 8 6 0 0.582246 -1.373230 -0.072941 9 1 0 -1.971297 -2.486402 -0.160171 10 1 0 -4.118289 -1.242967 -0.251226 11 1 0 -4.118370 1.242773 -0.250860 12 1 0 -1.971458 2.486321 -0.159439 13 1 0 0.866119 1.858518 -1.012405 14 1 0 0.866240 -1.858163 -1.012953 15 16 0 1.791401 0.000026 0.216779 16 8 0 2.181543 -0.000170 1.636119 17 8 0 2.812538 0.000216 -0.842977 18 1 0 0.695776 2.075430 0.759698 19 1 0 0.695911 -2.075609 0.759087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403105 0.000000 3 C 2.426028 1.399642 0.000000 4 C 2.794908 2.418260 1.393272 0.000000 5 C 2.418260 2.794908 2.420228 1.399417 0.000000 6 C 1.399642 2.426028 2.798519 2.420228 1.393272 7 C 1.502922 2.472333 3.772166 4.295955 3.822525 8 C 2.472333 1.502922 2.557938 3.822525 4.295955 9 H 3.410036 2.156640 1.087118 2.156546 3.407287 10 H 3.881586 3.402787 2.151805 1.086680 2.158578 11 H 3.402787 3.881586 3.403917 2.158578 1.086680 12 H 2.156640 3.410036 3.885626 3.407287 2.156546 13 H 2.187337 3.162172 4.404164 4.851158 4.281652 14 H 3.162172 2.187337 2.999244 4.281652 4.851158 15 S 2.668797 2.668797 4.035035 5.036790 5.036790 16 O 3.498103 3.498103 4.740276 5.713079 5.713079 17 O 3.713272 3.713272 5.032676 6.063683 6.063683 18 H 2.187354 3.257125 4.478443 4.863820 4.224655 19 H 3.257125 2.187354 2.905114 4.224655 4.863820 6 7 8 9 10 6 C 0.000000 7 C 2.557938 0.000000 8 C 3.772166 2.746519 0.000000 9 H 3.885626 4.628717 2.786995 0.000000 10 H 3.403917 5.382463 4.705718 2.482740 0.000000 11 H 2.151805 4.705718 5.382463 4.304055 2.485739 12 H 1.087118 2.786995 4.628717 4.972723 4.304055 13 H 2.999244 1.095187 3.377480 5.258855 5.919706 14 H 4.404164 3.377480 1.095187 3.028784 5.079785 15 S 4.035035 1.852518 1.852518 4.525739 6.057102 16 O 4.740276 2.713656 2.713656 5.162759 6.692869 17 O 5.032676 2.730111 2.730111 5.434571 7.066260 18 H 2.905114 1.094773 3.549568 5.363744 5.933713 19 H 4.478443 3.549568 1.094773 2.850927 4.989042 11 12 13 14 15 11 H 0.000000 12 H 2.482740 0.000000 13 H 5.079785 3.028784 0.000000 14 H 5.919706 5.258855 3.716681 0.000000 15 S 6.057102 4.525739 2.412681 2.412681 0.000000 16 O 6.692869 5.162759 3.492813 3.492813 1.471985 17 O 7.066260 5.434571 2.696394 2.696394 1.471667 18 H 4.989042 2.850927 1.793438 4.317929 2.408829 19 H 5.933713 5.363744 4.317929 1.793438 2.408829 16 17 18 19 16 O 0.000000 17 O 2.558139 0.000000 18 H 2.698839 3.369832 0.000000 19 H 2.698839 3.369832 4.151039 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075013 0.720701 0.701552 2 6 0 0.075013 0.720701 -0.701552 3 6 0 0.013309 1.932474 -1.399259 4 6 0 -0.042873 3.136085 -0.699709 5 6 0 -0.042873 3.136085 0.699709 6 6 0 0.013309 1.932474 1.399259 7 6 0 0.146382 -0.621868 1.373259 8 6 0 0.146382 -0.621868 -1.373259 9 1 0 0.008292 1.929461 -2.486362 10 1 0 -0.089844 4.076108 -1.242870 11 1 0 -0.089844 4.076108 1.242870 12 1 0 0.008292 1.929461 2.486362 13 1 0 1.107674 -0.821990 1.858340 14 1 0 1.107674 -0.821990 -1.858340 15 16 0 -0.035552 -1.851861 0.000000 16 8 0 -1.415033 -2.365448 0.000000 17 8 0 1.109990 -2.775731 0.000000 18 1 0 -0.672513 -0.808330 2.075520 19 1 0 -0.672513 -0.808330 -2.075520 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4907983 0.6572805 0.5876105 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 707.7161046862 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 2.91D-04 NBF= 104 81 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 104 81 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003149 Ang= 0.36 deg. Initial guess 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') (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') (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') (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") (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") (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") ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=222218619. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.245212211 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.003342000 0.001398373 -0.000230496 2 6 -0.003341909 -0.001398523 -0.000230907 3 6 0.000911541 0.000583124 0.000193591 4 6 -0.000203058 0.000569191 -0.000025860 5 6 -0.000203021 -0.000569197 -0.000026028 6 6 0.000911579 -0.000583121 0.000193419 7 6 0.003693666 -0.002981761 0.000793192 8 6 0.003693472 0.002981768 0.000794070 9 1 -0.000259520 0.000137682 -0.000012374 10 1 0.000250734 0.000064620 0.000022713 11 1 0.000250738 -0.000064610 0.000022694 12 1 -0.000259511 -0.000137695 -0.000012414 13 1 0.000063067 -0.000040876 0.000660902 14 1 0.000063064 0.000040686 0.000660914 15 16 -0.000977065 0.000000075 -0.000727190 16 8 -0.000771096 0.000000170 -0.001326918 17 8 -0.000919948 -0.000000208 0.001211224 18 1 0.000219629 0.000112812 -0.000980250 19 1 0.000219637 -0.000112509 -0.000980283 ------------------------------------------------------------------- Cartesian Forces: Max 0.003693666 RMS 0.001222730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002778004 RMS 0.000647322 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -3.34D-05 DEPred=-3.42D-05 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 8.4853D-01 8.6952D-01 Trust test= 9.77D-01 RLast= 2.90D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00057 0.01210 0.01420 0.01630 0.02083 Eigenvalues --- 0.02100 0.02104 0.02120 0.02134 0.02139 Eigenvalues --- 0.03384 0.05138 0.05486 0.06474 0.06703 Eigenvalues --- 0.07646 0.07876 0.08015 0.08531 0.10222 Eigenvalues --- 0.10621 0.12923 0.16000 0.16000 0.16037 Eigenvalues --- 0.16109 0.22000 0.22785 0.24057 0.24658 Eigenvalues --- 0.24872 0.25898 0.27306 0.32161 0.32602 Eigenvalues --- 0.32606 0.32617 0.32721 0.34857 0.34878 Eigenvalues --- 0.34996 0.35011 0.39204 0.41670 0.41724 Eigenvalues --- 0.44487 0.46112 0.46456 0.49777 0.90260 Eigenvalues --- 0.97535 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.21148557D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15080 -0.57641 0.00000 0.42561 Iteration 1 RMS(Cart)= 0.06778493 RMS(Int)= 0.00238131 Iteration 2 RMS(Cart)= 0.00293042 RMS(Int)= 0.00039600 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00039599 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039599 ClnCor: largest displacement from symmetrization is 4.35D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65148 0.00025 0.00108 -0.00306 -0.00198 2.64950 R2 2.64494 -0.00097 -0.00089 0.00273 0.00175 2.64669 R3 2.84011 0.00217 0.00154 -0.00463 -0.00301 2.83711 R4 2.64494 -0.00097 -0.00089 0.00273 0.00175 2.64669 R5 2.84011 0.00217 0.00154 -0.00463 -0.00301 2.83711 R6 2.63290 -0.00004 -0.00018 -0.00011 -0.00019 2.63271 R7 2.05436 -0.00014 0.00004 0.00000 0.00004 2.05439 R8 2.64452 -0.00064 -0.00010 0.00076 0.00084 2.64536 R9 2.05353 -0.00025 -0.00027 0.00068 0.00041 2.05394 R10 2.63290 -0.00004 -0.00018 -0.00011 -0.00019 2.63271 R11 2.05353 -0.00025 -0.00027 0.00068 0.00041 2.05394 R12 2.05436 -0.00014 0.00004 0.00000 0.00004 2.05439 R13 2.06960 -0.00057 -0.00028 0.00249 0.00221 2.07181 R14 3.50075 -0.00278 -0.00454 0.00680 0.00212 3.50288 R15 2.06882 -0.00065 -0.00029 0.00173 0.00143 2.07025 R16 2.06960 -0.00057 -0.00028 0.00249 0.00221 2.07181 R17 3.50075 -0.00278 -0.00454 0.00680 0.00212 3.50288 R18 2.06882 -0.00065 -0.00029 0.00173 0.00143 2.07025 R19 2.78165 -0.00148 -0.00114 -0.00306 -0.00420 2.77744 R20 2.78105 -0.00151 -0.00109 -0.00325 -0.00434 2.77671 A1 2.09265 0.00006 0.00029 -0.00027 0.00016 2.09281 A2 2.03413 -0.00127 -0.00168 -0.00222 -0.00493 2.02920 A3 2.15640 0.00121 0.00139 0.00250 0.00478 2.16118 A4 2.09265 0.00006 0.00029 -0.00027 0.00016 2.09281 A5 2.03413 -0.00127 -0.00168 -0.00222 -0.00493 2.02920 A6 2.15640 0.00121 0.00139 0.00250 0.00478 2.16118 A7 2.09371 -0.00011 -0.00069 0.00076 -0.00014 2.09358 A8 2.09011 0.00032 0.00088 -0.00256 -0.00158 2.08853 A9 2.09936 -0.00021 -0.00019 0.00180 0.00171 2.10107 A10 2.09681 0.00005 0.00039 -0.00049 -0.00003 2.09678 A11 2.09216 -0.00010 -0.00070 0.00187 0.00113 2.09330 A12 2.09420 0.00004 0.00030 -0.00138 -0.00111 2.09310 A13 2.09681 0.00005 0.00039 -0.00049 -0.00003 2.09678 A14 2.09420 0.00004 0.00030 -0.00138 -0.00111 2.09310 A15 2.09216 -0.00010 -0.00070 0.00187 0.00113 2.09330 A16 2.09371 -0.00011 -0.00069 0.00076 -0.00014 2.09358 A17 2.09011 0.00032 0.00088 -0.00256 -0.00158 2.08853 A18 2.09936 -0.00021 -0.00019 0.00180 0.00171 2.10107 A19 1.98545 -0.00011 -0.00009 0.00016 0.00048 1.98592 A20 1.83086 0.00130 0.00173 -0.00673 -0.00661 1.82425 A21 1.98594 -0.00025 -0.00030 0.00041 0.00062 1.98656 A22 1.86838 -0.00047 0.00120 0.00441 0.00607 1.87445 A23 1.91911 -0.00015 -0.00358 -0.00211 -0.00592 1.91319 A24 1.86395 -0.00029 0.00150 0.00434 0.00637 1.87032 A25 1.98545 -0.00011 -0.00009 0.00016 0.00048 1.98592 A26 1.83086 0.00130 0.00173 -0.00673 -0.00661 1.82425 A27 1.98594 -0.00025 -0.00030 0.00041 0.00062 1.98656 A28 1.86838 -0.00047 0.00120 0.00441 0.00607 1.87445 A29 1.91911 -0.00015 -0.00358 -0.00211 -0.00592 1.91319 A30 1.86395 -0.00029 0.00150 0.00434 0.00637 1.87032 A31 1.66999 -0.00007 0.00024 -0.01215 -0.01393 1.65606 A32 1.90043 -0.00005 0.00022 -0.00364 -0.00306 1.89737 A33 1.91810 0.00003 -0.00015 0.00728 0.00771 1.92582 A34 1.90043 -0.00005 0.00022 -0.00364 -0.00306 1.89737 A35 1.91810 0.00003 -0.00015 0.00728 0.00771 1.92582 A36 2.10650 0.00008 -0.00025 0.00167 0.00109 2.10759 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13936 0.00003 0.00030 0.00148 0.00180 3.14116 D3 -3.13936 -0.00003 -0.00030 -0.00148 -0.00180 -3.14116 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00423 -0.00001 -0.00013 -0.00204 -0.00218 -0.00640 D6 3.13612 -0.00001 0.00035 -0.00359 -0.00325 3.13287 D7 3.13497 0.00002 0.00018 -0.00045 -0.00025 3.13472 D8 -0.00787 0.00002 0.00067 -0.00201 -0.00132 -0.00919 D9 1.89764 0.00019 0.00652 -0.08251 -0.07618 1.82146 D10 -0.13840 -0.00001 0.00400 -0.08372 -0.07962 -0.21802 D11 -2.16932 -0.00035 0.00123 -0.08497 -0.08351 -2.25284 D12 -1.24163 0.00015 0.00621 -0.08405 -0.07805 -1.31968 D13 3.00552 -0.00004 0.00369 -0.08525 -0.08149 2.92402 D14 0.97459 -0.00038 0.00092 -0.08650 -0.08539 0.88921 D15 0.00423 0.00001 0.00013 0.00204 0.00218 0.00640 D16 -3.13612 0.00001 -0.00035 0.00359 0.00325 -3.13287 D17 -3.13497 -0.00002 -0.00018 0.00045 0.00025 -3.13472 D18 0.00787 -0.00002 -0.00067 0.00201 0.00132 0.00919 D19 -1.89764 -0.00019 -0.00652 0.08251 0.07618 -1.82146 D20 0.13840 0.00001 -0.00400 0.08372 0.07962 0.21802 D21 2.16932 0.00035 -0.00123 0.08497 0.08351 2.25284 D22 1.24163 -0.00015 -0.00621 0.08405 0.07805 1.31968 D23 -3.00552 0.00004 -0.00369 0.08525 0.08149 -2.92402 D24 -0.97459 0.00038 -0.00092 0.08650 0.08539 -0.88921 D25 -0.00424 -0.00001 -0.00013 -0.00204 -0.00218 -0.00642 D26 3.14064 0.00001 -0.00011 0.00016 0.00005 3.14069 D27 3.13610 -0.00001 0.00035 -0.00361 -0.00326 3.13284 D28 -0.00221 0.00000 0.00038 -0.00141 -0.00103 -0.00324 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13831 0.00001 0.00003 0.00220 0.00223 -3.13608 D31 3.13831 -0.00001 -0.00003 -0.00220 -0.00223 3.13608 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00424 0.00001 0.00013 0.00204 0.00218 0.00642 D34 -3.13610 0.00001 -0.00035 0.00361 0.00326 -3.13284 D35 -3.14064 -0.00001 0.00011 -0.00016 -0.00005 -3.14069 D36 0.00221 0.00000 -0.00038 0.00141 0.00103 0.00324 D37 0.18492 0.00012 -0.00531 0.11138 0.10595 0.29087 D38 -1.77335 0.00022 -0.00570 0.12122 0.11562 -1.65773 D39 2.16701 0.00014 -0.00542 0.11597 0.11029 2.27730 D40 -1.92999 -0.00020 -0.00675 0.11250 0.10584 -1.82415 D41 2.39492 -0.00010 -0.00715 0.12233 0.11551 2.51043 D42 0.05210 -0.00019 -0.00686 0.11709 0.11018 0.16228 D43 2.29821 0.00036 -0.00396 0.11053 0.10639 2.40461 D44 0.33994 0.00045 -0.00435 0.12037 0.11606 0.45600 D45 -2.00289 0.00037 -0.00407 0.11513 0.11073 -1.89215 D46 -0.18492 -0.00012 0.00531 -0.11138 -0.10595 -0.29087 D47 1.77335 -0.00022 0.00570 -0.12122 -0.11562 1.65773 D48 -2.16701 -0.00014 0.00542 -0.11597 -0.11029 -2.27730 D49 1.92999 0.00020 0.00675 -0.11250 -0.10584 1.82415 D50 -2.39492 0.00010 0.00715 -0.12233 -0.11551 -2.51043 D51 -0.05210 0.00019 0.00686 -0.11709 -0.11018 -0.16228 D52 -2.29821 -0.00036 0.00396 -0.11053 -0.10639 -2.40461 D53 -0.33994 -0.00045 0.00435 -0.12037 -0.11606 -0.45600 D54 2.00289 -0.00037 0.00407 -0.11513 -0.11073 1.89215 Item Value Threshold Converged? Maximum Force 0.002778 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.310215 0.001800 NO RMS Displacement 0.068004 0.001200 NO Predicted change in Energy=-1.335990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757016 0.701025 -0.142785 2 6 0 -0.756971 -0.701032 -0.142992 3 6 0 -1.970902 -1.399432 -0.157141 4 6 0 -3.175588 -0.700009 -0.178708 5 6 0 -3.175633 0.699854 -0.178502 6 6 0 -1.970993 1.399350 -0.156729 7 6 0 0.589214 1.365429 -0.127690 8 6 0 0.589303 -1.365353 -0.128092 9 1 0 -1.966329 -2.486530 -0.149010 10 1 0 -4.117482 -1.242264 -0.190539 11 1 0 -4.117563 1.242052 -0.190173 12 1 0 -1.966491 2.486446 -0.148278 13 1 0 0.886408 1.784408 -1.096260 14 1 0 0.886524 -1.784027 -1.096785 15 16 0 1.776942 0.000017 0.273489 16 8 0 2.023134 -0.000188 1.722484 17 8 0 2.895944 0.000194 -0.678818 18 1 0 0.697742 2.127661 0.651678 19 1 0 0.697881 -2.127808 0.651051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402057 0.000000 3 C 2.426035 1.400568 0.000000 4 C 2.795295 2.418881 1.393171 0.000000 5 C 2.418881 2.795295 2.420504 1.399863 0.000000 6 C 1.400568 2.426035 2.798783 2.420504 1.393171 7 C 1.501332 2.466315 3.768225 4.294458 3.823565 8 C 2.466315 1.501332 2.560597 3.823565 4.294458 9 H 3.409250 2.156522 1.087138 2.157510 3.408274 10 H 3.882188 3.404149 2.152586 1.086898 2.158483 11 H 3.404149 3.882188 3.403922 2.158483 1.086898 12 H 2.156522 3.409250 3.885891 3.408274 2.157510 13 H 2.187161 3.128390 4.379840 4.849127 4.303337 14 H 3.128390 2.187161 3.032446 4.303337 4.849127 15 S 2.661887 2.661887 4.023710 5.022158 5.022158 16 O 3.420550 3.420550 4.630680 5.579515 5.579515 17 O 3.758007 3.758007 5.090903 6.132201 6.132201 18 H 2.186958 3.278597 4.496247 4.867026 4.210804 19 H 3.278597 2.186958 2.882032 4.210804 4.867026 6 7 8 9 10 6 C 0.000000 7 C 2.560597 0.000000 8 C 3.768225 2.730783 0.000000 9 H 3.885891 4.622645 2.790830 0.000000 10 H 3.403922 5.381171 4.708809 2.485435 0.000000 11 H 2.152586 4.708809 5.381171 4.304861 2.484315 12 H 1.087138 2.790830 4.622645 4.972976 4.304861 13 H 3.032446 1.096356 3.308567 5.222672 5.917769 14 H 4.379840 3.308567 1.096356 3.087160 5.114183 15 S 4.023710 1.853643 1.853643 4.513702 6.041757 16 O 4.630680 2.710014 2.710014 5.059665 6.550540 17 O 5.090903 2.736533 2.736533 5.486911 7.139346 18 H 2.882032 1.095531 3.580635 5.387870 5.937349 19 H 4.496247 3.580635 1.095531 2.804781 4.967915 11 12 13 14 15 11 H 0.000000 12 H 2.485435 0.000000 13 H 5.114183 3.087160 0.000000 14 H 5.917769 5.222672 3.568435 0.000000 15 S 6.041757 4.513702 2.419362 2.419362 0.000000 16 O 6.550540 5.059665 3.524520 3.524520 1.469760 17 O 7.139346 5.486911 2.719543 2.719543 1.469372 18 H 4.967915 2.804781 1.791286 4.288831 2.415485 19 H 5.937349 5.387870 4.288831 1.791286 2.415485 16 17 18 19 16 O 0.000000 17 O 2.555005 0.000000 18 H 2.725992 3.335930 0.000000 19 H 2.725992 3.335930 4.255469 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120768 0.714724 0.701029 2 6 0 0.120768 0.714724 -0.701029 3 6 0 0.021377 1.924684 -1.399391 4 6 0 -0.069556 3.126106 -0.699931 5 6 0 -0.069556 3.126106 0.699931 6 6 0 0.021377 1.924684 1.399391 7 6 0 0.231567 -0.627044 1.365391 8 6 0 0.231567 -0.627044 -1.365391 9 1 0 0.013545 1.919393 -2.486488 10 1 0 -0.145826 4.064999 -1.242158 11 1 0 -0.145826 4.064999 1.242158 12 1 0 0.013545 1.919393 2.486488 13 1 0 1.223723 -0.832488 1.784218 14 1 0 1.223723 -0.832488 -1.784218 15 16 0 -0.057135 -1.847023 0.000000 16 8 0 -1.476804 -2.227467 0.000000 17 8 0 0.995518 -2.872194 0.000000 18 1 0 -0.534144 -0.807900 2.127734 19 1 0 -0.534144 -0.807900 -2.127734 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4940378 0.6608238 0.5911188 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 708.5282000525 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 2.92D-04 NBF= 104 81 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 104 81 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000000 0.000000 0.006021 Ang= 0.69 deg. Initial guess 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') (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') (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') (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") (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") (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") ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=222218619. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.245511890 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.004744075 0.002140021 -0.000345083 2 6 -0.004743936 -0.002140228 -0.000345713 3 6 0.001826671 0.000672683 0.000249650 4 6 -0.000278043 0.000821518 -0.000033427 5 6 -0.000277990 -0.000821526 -0.000033668 6 6 0.001826715 -0.000672637 0.000249452 7 6 0.004402469 -0.001269748 0.001212399 8 6 0.004402387 0.001269677 0.001212773 9 1 -0.000420989 0.000154231 -0.000012078 10 1 0.000445750 0.000036454 0.000011337 11 1 0.000445752 -0.000036429 0.000011326 12 1 -0.000420979 -0.000154255 -0.000012123 13 1 0.000209841 -0.000778791 0.000940596 14 1 0.000209790 0.000778528 0.000940825 15 16 -0.004040141 0.000000229 -0.002448924 16 8 -0.000158548 -0.000000100 0.000646467 17 8 0.000584816 0.000000036 -0.000116690 18 1 0.000365273 -0.000592869 -0.001063647 19 1 0.000365235 0.000593206 -0.001063473 ------------------------------------------------------------------- Cartesian Forces: Max 0.004744075 RMS 0.001560319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003339615 RMS 0.000790261 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -3.00D-04 DEPred=-1.34D-04 R= 2.24D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-01 DXNew= 1.4270D+00 1.6437D+00 Trust test= 2.24D+00 RLast= 5.48D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.01218 0.01423 0.01629 0.02083 Eigenvalues --- 0.02100 0.02104 0.02120 0.02134 0.02139 Eigenvalues --- 0.03382 0.04813 0.05421 0.06477 0.06776 Eigenvalues --- 0.07572 0.07930 0.07979 0.08372 0.10333 Eigenvalues --- 0.10714 0.12778 0.16000 0.16000 0.16023 Eigenvalues --- 0.16209 0.20309 0.22000 0.22818 0.23881 Eigenvalues --- 0.24641 0.26158 0.27165 0.32046 0.32602 Eigenvalues --- 0.32609 0.32617 0.32806 0.34812 0.34878 Eigenvalues --- 0.34996 0.35007 0.37573 0.39610 0.41722 Eigenvalues --- 0.44717 0.46112 0.46281 0.50205 0.97527 Eigenvalues --- 1.02749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.50224478D-04. DidBck=F Rises=F En-DIIS coefs: 0.85315 0.00000 0.00000 0.00000 0.14685 Iteration 1 RMS(Cart)= 0.13922867 RMS(Int)= 0.13986216 Iteration 2 RMS(Cart)= 0.14106527 RMS(Int)= 0.04447331 Iteration 3 RMS(Cart)= 0.05225937 RMS(Int)= 0.01021101 Iteration 4 RMS(Cart)= 0.00189240 RMS(Int)= 0.01005504 Iteration 5 RMS(Cart)= 0.00000560 RMS(Int)= 0.01005504 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.01005504 ClnCor: largest displacement from symmetrization is 5.15D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64950 0.00120 0.00109 -0.00136 0.00035 2.64985 R2 2.64669 -0.00185 -0.00123 0.00040 -0.00315 2.64354 R3 2.83711 0.00286 0.00238 -0.00278 0.00162 2.83872 R4 2.64669 -0.00185 -0.00123 0.00040 -0.00315 2.64354 R5 2.83711 0.00286 0.00238 -0.00278 0.00162 2.83872 R6 2.63271 -0.00007 0.00021 -0.00002 0.00252 2.63523 R7 2.05439 -0.00016 -0.00006 -0.00033 -0.00040 2.05400 R8 2.64536 -0.00071 -0.00062 0.00205 0.00603 2.65138 R9 2.05394 -0.00040 -0.00026 0.00028 0.00002 2.05396 R10 2.63271 -0.00007 0.00021 -0.00002 0.00252 2.63523 R11 2.05394 -0.00040 -0.00026 0.00028 0.00002 2.05396 R12 2.05439 -0.00016 -0.00006 -0.00033 -0.00040 2.05400 R13 2.07181 -0.00107 -0.00072 0.00515 0.00443 2.07624 R14 3.50288 -0.00334 -0.00523 -0.00779 -0.01665 3.48623 R15 2.07025 -0.00113 -0.00056 0.00138 0.00082 2.07108 R16 2.07181 -0.00107 -0.00072 0.00515 0.00443 2.07624 R17 3.50288 -0.00334 -0.00523 -0.00779 -0.01665 3.48623 R18 2.07025 -0.00113 -0.00056 0.00138 0.00082 2.07108 R19 2.77744 0.00061 0.00002 -0.01496 -0.01494 2.76250 R20 2.77671 0.00052 0.00009 -0.01579 -0.01570 2.76101 A1 2.09281 0.00016 0.00015 0.00267 0.00635 2.09916 A2 2.02920 -0.00144 -0.00079 -0.03403 -0.06046 1.96874 A3 2.16118 0.00128 0.00064 0.03136 0.05399 2.21516 A4 2.09281 0.00016 0.00015 0.00267 0.00635 2.09916 A5 2.02920 -0.00144 -0.00079 -0.03403 -0.06046 1.96874 A6 2.16118 0.00128 0.00064 0.03136 0.05399 2.21516 A7 2.09358 -0.00035 -0.00035 -0.00479 -0.01041 2.08316 A8 2.08853 0.00061 0.00115 -0.00086 0.00293 2.09146 A9 2.10107 -0.00026 -0.00079 0.00564 0.00748 2.10855 A10 2.09678 0.00019 0.00021 0.00203 0.00389 2.10067 A11 2.09330 -0.00029 -0.00062 0.00184 0.00037 2.09367 A12 2.09310 0.00010 0.00042 -0.00393 -0.00438 2.08872 A13 2.09678 0.00019 0.00021 0.00203 0.00389 2.10067 A14 2.09310 0.00010 0.00042 -0.00393 -0.00438 2.08872 A15 2.09330 -0.00029 -0.00062 0.00184 0.00037 2.09367 A16 2.09358 -0.00035 -0.00035 -0.00479 -0.01041 2.08316 A17 2.08853 0.00061 0.00115 -0.00086 0.00293 2.09146 A18 2.10107 -0.00026 -0.00079 0.00564 0.00748 2.10855 A19 1.98592 0.00003 -0.00026 0.00377 0.01029 1.99622 A20 1.82425 0.00118 0.00335 -0.04029 -0.07529 1.74896 A21 1.98656 -0.00010 -0.00046 0.01324 0.02674 2.01330 A22 1.87445 -0.00087 -0.00050 0.01432 0.02106 1.89551 A23 1.91319 0.00011 -0.00164 -0.01946 -0.02692 1.88628 A24 1.87032 -0.00039 -0.00029 0.03040 0.04600 1.91632 A25 1.98592 0.00003 -0.00026 0.00377 0.01029 1.99622 A26 1.82425 0.00118 0.00335 -0.04029 -0.07529 1.74896 A27 1.98656 -0.00010 -0.00046 0.01324 0.02674 2.01330 A28 1.87445 -0.00087 -0.00050 0.01432 0.02106 1.89551 A29 1.91319 0.00011 -0.00164 -0.01946 -0.02692 1.88628 A30 1.87032 -0.00039 -0.00029 0.03040 0.04600 1.91632 A31 1.65606 0.00057 0.00295 -0.06986 -0.11757 1.53849 A32 1.89737 -0.00016 0.00091 -0.01525 -0.00846 1.88891 A33 1.92582 -0.00012 -0.00193 0.03989 0.05576 1.98158 A34 1.89737 -0.00016 0.00091 -0.01525 -0.00846 1.88891 A35 1.92582 -0.00012 -0.00193 0.03989 0.05576 1.98158 A36 2.10759 0.00009 -0.00018 0.00308 -0.00579 2.10180 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14116 0.00006 -0.00020 0.01428 0.01604 -3.12598 D3 -3.14116 -0.00006 0.00020 -0.01428 -0.01604 3.12598 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00640 -0.00003 0.00062 -0.01424 -0.01458 -0.02098 D6 3.13287 -0.00002 0.00100 -0.01717 -0.01716 3.11571 D7 3.13472 0.00003 0.00041 0.00115 0.00389 3.13861 D8 -0.00919 0.00005 0.00078 -0.00177 0.00131 -0.00788 D9 1.82146 -0.00014 0.02281 -0.38737 -0.36697 1.45449 D10 -0.21802 0.00016 0.02143 -0.38140 -0.35108 -0.56910 D11 -2.25284 -0.00005 0.01990 -0.39972 -0.37198 -2.62482 D12 -1.31968 -0.00021 0.02301 -0.40226 -0.38429 -1.70397 D13 2.92402 0.00010 0.02164 -0.39629 -0.36840 2.55563 D14 0.88921 -0.00012 0.02011 -0.41462 -0.38930 0.49991 D15 0.00640 0.00003 -0.00062 0.01424 0.01458 0.02098 D16 -3.13287 0.00002 -0.00100 0.01717 0.01716 -3.11571 D17 -3.13472 -0.00003 -0.00041 -0.00115 -0.00389 -3.13861 D18 0.00919 -0.00005 -0.00078 0.00177 -0.00131 0.00788 D19 -1.82146 0.00014 -0.02281 0.38737 0.36697 -1.45449 D20 0.21802 -0.00016 -0.02143 0.38140 0.35108 0.56910 D21 2.25284 0.00005 -0.01990 0.39972 0.37198 2.62482 D22 1.31968 0.00021 -0.02301 0.40226 0.38429 1.70397 D23 -2.92402 -0.00010 -0.02164 0.39629 0.36840 -2.55563 D24 -0.88921 0.00012 -0.02011 0.41462 0.38930 -0.49991 D25 -0.00642 -0.00003 0.00063 -0.01428 -0.01458 -0.02100 D26 3.14069 -0.00001 0.00009 -0.00234 -0.00254 3.13815 D27 3.13284 -0.00002 0.00100 -0.01723 -0.01719 3.11565 D28 -0.00324 0.00000 0.00047 -0.00529 -0.00515 -0.00839 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13608 0.00002 -0.00053 0.01192 0.01199 -3.12409 D31 3.13608 -0.00002 0.00053 -0.01192 -0.01199 3.12409 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00642 0.00003 -0.00063 0.01428 0.01458 0.02100 D34 -3.13284 0.00002 -0.00100 0.01723 0.01719 -3.11565 D35 -3.14069 0.00001 -0.00009 0.00234 0.00254 -3.13815 D36 0.00324 0.00000 -0.00047 0.00529 0.00515 0.00839 D37 0.29087 0.00008 -0.02847 0.50903 0.47263 0.76350 D38 -1.65773 0.00006 -0.03089 0.55677 0.52595 -1.13178 D39 2.27730 0.00018 -0.02980 0.53210 0.49233 2.76964 D40 -1.82415 -0.00013 -0.02969 0.51869 0.48970 -1.33445 D41 2.51043 -0.00016 -0.03211 0.56644 0.54302 3.05345 D42 0.16228 -0.00004 -0.03102 0.54176 0.50940 0.67168 D43 2.40461 0.00038 -0.02739 0.51836 0.48504 2.88965 D44 0.45600 0.00036 -0.02981 0.56610 0.53836 0.99436 D45 -1.89215 0.00048 -0.02872 0.54143 0.50475 -1.38741 D46 -0.29087 -0.00008 0.02847 -0.50903 -0.47263 -0.76350 D47 1.65773 -0.00006 0.03089 -0.55677 -0.52595 1.13178 D48 -2.27730 -0.00018 0.02980 -0.53210 -0.49233 -2.76964 D49 1.82415 0.00013 0.02969 -0.51869 -0.48970 1.33445 D50 -2.51043 0.00016 0.03211 -0.56644 -0.54302 -3.05345 D51 -0.16228 0.00004 0.03102 -0.54176 -0.50940 -0.67168 D52 -2.40461 -0.00038 0.02739 -0.51836 -0.48504 -2.88965 D53 -0.45600 -0.00036 0.02981 -0.56610 -0.53836 -0.99436 D54 1.89215 -0.00048 0.02872 -0.54143 -0.50475 1.38741 Item Value Threshold Converged? Maximum Force 0.003340 0.000450 NO RMS Force 0.000790 0.000300 NO Maximum Displacement 1.592216 0.001800 NO RMS Displacement 0.320290 0.001200 NO Predicted change in Energy=-5.666567D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739810 0.701133 -0.243651 2 6 0 -0.739765 -0.701109 -0.243858 3 6 0 -1.940691 -1.406386 -0.112366 4 6 0 -3.139341 -0.701627 -0.006576 5 6 0 -3.139386 0.701425 -0.006369 6 6 0 -1.940782 1.406293 -0.111952 7 6 0 0.638926 1.283327 -0.372896 8 6 0 0.639009 -1.283176 -0.373274 9 1 0 -1.929837 -2.493013 -0.089168 10 1 0 -4.078436 -1.239772 0.092746 11 1 0 -4.078517 1.239479 0.093111 12 1 0 -1.930000 2.492914 -0.088434 13 1 0 1.007077 1.352147 -1.405788 14 1 0 1.007165 -1.351667 -1.406186 15 16 0 1.620531 -0.000024 0.517534 16 8 0 1.207517 -0.000243 1.919831 17 8 0 3.038113 0.000075 0.163746 18 1 0 0.783102 2.258917 0.105207 19 1 0 0.783249 -2.258897 0.104542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402242 0.000000 3 C 2.429195 1.398903 0.000000 4 C 2.789567 2.411279 1.394503 0.000000 5 C 2.411279 2.789567 2.427133 1.403052 0.000000 6 C 1.398903 2.429195 2.812679 2.427133 1.394503 7 C 1.502188 2.419799 3.735888 4.283636 3.840390 8 C 2.419799 1.502188 2.595786 3.840390 4.283636 9 H 3.412125 2.156646 1.086929 2.163050 3.416767 10 H 3.876429 3.398557 2.154016 1.086906 2.158677 11 H 3.398557 3.876429 3.407804 2.158677 1.086906 12 H 2.156646 3.412125 3.899388 3.416767 2.163050 13 H 2.196815 2.935541 4.239314 4.834104 4.424361 14 H 2.935541 2.196815 3.219754 4.424361 4.834104 15 S 2.577253 2.577253 3.880326 4.839764 4.839764 16 O 2.994106 2.994106 4.002284 4.806055 4.806055 17 O 3.863956 3.863956 5.181009 6.219512 6.219512 18 H 2.206277 3.347047 4.571743 4.915575 4.221865 19 H 3.347047 2.206277 2.862459 4.221865 4.915575 6 7 8 9 10 6 C 0.000000 7 C 2.595786 0.000000 8 C 3.735888 2.566504 0.000000 9 H 3.899388 4.576002 2.853663 0.000000 10 H 3.407804 5.369950 4.740607 2.494029 0.000000 11 H 2.154016 4.740607 5.369950 4.310632 2.479252 12 H 1.086929 2.853663 4.576002 4.985927 4.310632 13 H 3.219754 1.098698 2.854205 5.014400 5.901364 14 H 4.239314 2.854205 1.098698 3.415142 5.303080 15 S 3.880326 1.844832 1.844832 4.380434 5.847705 16 O 4.002284 2.688391 2.688391 4.482519 5.728523 17 O 5.181009 2.773233 2.773233 5.564170 7.224094 18 H 2.862459 1.095967 3.577168 5.475278 5.989619 19 H 4.571743 3.577168 1.095967 2.730050 4.967367 11 12 13 14 15 11 H 0.000000 12 H 2.494029 0.000000 13 H 5.303080 3.415142 0.000000 14 H 5.901364 5.014400 2.703814 0.000000 15 S 5.847705 4.380434 2.429785 2.429785 0.000000 16 O 5.728523 4.482519 3.595675 3.595675 1.461854 17 O 7.224094 5.564170 2.901145 2.901145 1.461063 18 H 4.967367 2.730050 1.776373 3.920565 2.444200 19 H 5.989619 5.475278 3.920565 1.776373 2.444200 16 17 18 19 16 O 0.000000 17 O 2.536713 0.000000 18 H 2.928617 3.192314 0.000000 19 H 2.928617 3.192314 4.517814 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.322396 0.660334 0.701121 2 6 0 0.322396 0.660334 -0.701121 3 6 0 0.051084 1.837613 -1.406340 4 6 0 -0.194227 3.015619 -0.701526 5 6 0 -0.194227 3.015619 0.701526 6 6 0 0.051084 1.837613 1.406340 7 6 0 0.612280 -0.693793 1.283252 8 6 0 0.612280 -0.693793 -1.283252 9 1 0 0.029152 1.824134 -2.492964 10 1 0 -0.402908 3.936633 -1.239626 11 1 0 -0.402908 3.936633 1.239626 12 1 0 0.029152 1.824134 2.492964 13 1 0 1.681185 -0.938468 1.351907 14 1 0 1.681185 -0.938468 -1.351907 15 16 0 -0.157278 -1.772890 0.000000 16 8 0 -1.598290 -1.526916 0.000000 17 8 0 0.360065 -3.139294 0.000000 18 1 0 0.154494 -0.892975 2.258907 19 1 0 0.154494 -0.892975 -2.258907 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4977620 0.7020008 0.6333373 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 717.7524807569 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 2.95D-04 NBF= 104 81 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 104 81 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999618 0.000000 0.000000 0.027631 Ang= 3.17 deg. Initial guess 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') (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') (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') (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") (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") (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") ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=222218619. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.239294345 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.006023572 0.004185662 -0.006196964 2 6 -0.006023299 -0.004184230 -0.006198196 3 6 0.004739576 0.000801598 -0.000331232 4 6 -0.000664648 0.003889555 0.000679182 5 6 -0.000664395 -0.003889798 0.000678037 6 6 0.004739628 -0.000801192 -0.000331468 7 6 0.001215193 0.012100898 0.008112321 8 6 0.001215981 -0.012103207 0.008108758 9 1 -0.000802628 0.000131308 -0.000329988 10 1 0.000501212 -0.000048096 -0.000186921 11 1 0.000501209 0.000048184 -0.000186907 12 1 -0.000802619 -0.000131263 -0.000330027 13 1 0.000830937 -0.003128305 0.001837191 14 1 0.000830733 0.003127818 0.001838112 15 16 -0.005021213 0.000001666 -0.012429331 16 8 0.001452431 -0.000001186 0.008376196 17 8 0.006981362 0.000000925 -0.004741416 18 1 -0.001502891 -0.001647245 0.000816084 19 1 -0.001502998 0.001646907 0.000816569 ------------------------------------------------------------------- Cartesian Forces: Max 0.012429331 RMS 0.004301432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007921887 RMS 0.002124904 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 6.22D-03 DEPred=-5.67D-04 R=-1.10D+01 Trust test=-1.10D+01 RLast= 2.52D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76108. Iteration 1 RMS(Cart)= 0.14778589 RMS(Int)= 0.08081544 Iteration 2 RMS(Cart)= 0.10331613 RMS(Int)= 0.00644467 Iteration 3 RMS(Cart)= 0.00711079 RMS(Int)= 0.00188069 Iteration 4 RMS(Cart)= 0.00001512 RMS(Int)= 0.00188063 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00188063 ClnCor: largest displacement from symmetrization is 1.12D-07 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64985 0.00669 -0.00027 0.00000 -0.00026 2.64959 R2 2.64354 -0.00412 0.00240 0.00000 0.00282 2.64637 R3 2.83872 0.00315 -0.00123 0.00000 -0.00160 2.83712 R4 2.64354 -0.00412 0.00240 0.00000 0.00282 2.64637 R5 2.83872 0.00315 -0.00123 0.00000 -0.00160 2.83712 R6 2.63523 0.00058 -0.00191 0.00000 -0.00234 2.63288 R7 2.05400 -0.00015 0.00030 0.00000 0.00030 2.05430 R8 2.65138 -0.00305 -0.00459 0.00000 -0.00544 2.64594 R9 2.05396 -0.00043 -0.00001 0.00000 -0.00001 2.05394 R10 2.63523 0.00058 -0.00191 0.00000 -0.00234 2.63288 R11 2.05396 -0.00043 -0.00001 0.00000 -0.00001 2.05394 R12 2.05400 -0.00015 0.00030 0.00000 0.00030 2.05430 R13 2.07624 -0.00164 -0.00337 0.00000 -0.00337 2.07287 R14 3.48623 0.00094 0.01267 0.00000 0.01329 3.49952 R15 2.07108 -0.00131 -0.00063 0.00000 -0.00063 2.07045 R16 2.07624 -0.00164 -0.00337 0.00000 -0.00337 2.07287 R17 3.48623 0.00094 0.01267 0.00000 0.01329 3.49952 R18 2.07108 -0.00131 -0.00063 0.00000 -0.00063 2.07045 R19 2.76250 0.00762 0.01137 0.00000 0.01137 2.77388 R20 2.76101 0.00792 0.01195 0.00000 0.01195 2.77296 A1 2.09916 -0.00029 -0.00483 0.00000 -0.00551 2.09365 A2 1.96874 0.00010 0.04601 0.00000 0.05084 2.01958 A3 2.21516 0.00018 -0.04109 0.00000 -0.04521 2.16995 A4 2.09916 -0.00029 -0.00483 0.00000 -0.00551 2.09365 A5 1.96874 0.00010 0.04601 0.00000 0.05084 2.01958 A6 2.21516 0.00018 -0.04109 0.00000 -0.04521 2.16995 A7 2.08316 -0.00052 0.00793 0.00000 0.00892 2.09208 A8 2.09146 0.00104 -0.00223 0.00000 -0.00273 2.08874 A9 2.10855 -0.00053 -0.00569 0.00000 -0.00619 2.10236 A10 2.10067 0.00081 -0.00296 0.00000 -0.00326 2.09741 A11 2.09367 -0.00071 -0.00028 0.00000 -0.00013 2.09354 A12 2.08872 -0.00010 0.00333 0.00000 0.00349 2.09221 A13 2.10067 0.00081 -0.00296 0.00000 -0.00326 2.09741 A14 2.08872 -0.00010 0.00333 0.00000 0.00349 2.09221 A15 2.09367 -0.00071 -0.00028 0.00000 -0.00013 2.09354 A16 2.08316 -0.00052 0.00793 0.00000 0.00892 2.09208 A17 2.09146 0.00104 -0.00223 0.00000 -0.00273 2.08874 A18 2.10855 -0.00053 -0.00569 0.00000 -0.00619 2.10236 A19 1.99622 -0.00224 -0.00783 0.00000 -0.00956 1.98666 A20 1.74896 0.00126 0.05731 0.00000 0.06485 1.81381 A21 2.01330 0.00150 -0.02035 0.00000 -0.02272 1.99058 A22 1.89551 -0.00388 -0.01603 0.00000 -0.01780 1.87771 A23 1.88628 0.00162 0.02048 0.00000 0.02168 1.90796 A24 1.91632 0.00138 -0.03501 0.00000 -0.03782 1.87850 A25 1.99622 -0.00224 -0.00783 0.00000 -0.00956 1.98666 A26 1.74896 0.00126 0.05731 0.00000 0.06485 1.81381 A27 2.01330 0.00150 -0.02035 0.00000 -0.02272 1.99058 A28 1.89551 -0.00388 -0.01603 0.00000 -0.01780 1.87771 A29 1.88628 0.00162 0.02048 0.00000 0.02168 1.90796 A30 1.91632 0.00138 -0.03501 0.00000 -0.03782 1.87850 A31 1.53849 0.00333 0.08948 0.00000 0.09906 1.63755 A32 1.88891 -0.00069 0.00644 0.00000 0.00493 1.89384 A33 1.98158 -0.00065 -0.04244 0.00000 -0.04547 1.93611 A34 1.88891 -0.00069 0.00644 0.00000 0.00493 1.89384 A35 1.98158 -0.00065 -0.04244 0.00000 -0.04547 1.93611 A36 2.10180 0.00015 0.00441 0.00000 0.00617 2.10796 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12598 0.00075 -0.01221 0.00000 -0.01237 -3.13835 D3 3.12598 -0.00075 0.01221 0.00000 0.01237 3.13835 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02098 0.00002 0.01110 0.00000 0.01122 -0.00976 D6 3.11571 -0.00001 0.01306 0.00000 0.01318 3.12890 D7 3.13861 0.00089 -0.00296 0.00000 -0.00325 3.13536 D8 -0.00788 0.00086 -0.00100 0.00000 -0.00128 -0.00916 D9 1.45449 -0.00089 0.27930 0.00000 0.27995 1.73444 D10 -0.56910 0.00388 0.26720 0.00000 0.26626 -0.30284 D11 -2.62482 0.00075 0.28311 0.00000 0.28178 -2.34304 D12 -1.70397 -0.00170 0.29247 0.00000 0.29342 -1.41055 D13 2.55563 0.00306 0.28038 0.00000 0.27973 2.83535 D14 0.49991 -0.00007 0.29628 0.00000 0.29525 0.79516 D15 0.02098 -0.00002 -0.01110 0.00000 -0.01122 0.00976 D16 -3.11571 0.00001 -0.01306 0.00000 -0.01318 -3.12890 D17 -3.13861 -0.00089 0.00296 0.00000 0.00325 -3.13536 D18 0.00788 -0.00086 0.00100 0.00000 0.00128 0.00916 D19 -1.45449 0.00089 -0.27930 0.00000 -0.27995 -1.73444 D20 0.56910 -0.00388 -0.26720 0.00000 -0.26626 0.30284 D21 2.62482 -0.00075 -0.28311 0.00000 -0.28178 2.34304 D22 1.70397 0.00170 -0.29247 0.00000 -0.29342 1.41055 D23 -2.55563 -0.00306 -0.28038 0.00000 -0.27973 -2.83535 D24 -0.49991 0.00007 -0.29628 0.00000 -0.29525 -0.79516 D25 -0.02100 0.00001 0.01110 0.00000 0.01122 -0.00979 D26 3.13815 -0.00007 0.00193 0.00000 0.00197 3.14012 D27 3.11565 -0.00002 0.01309 0.00000 0.01321 3.12885 D28 -0.00839 -0.00010 0.00392 0.00000 0.00396 -0.00443 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.12409 -0.00007 -0.00913 0.00000 -0.00920 -3.13329 D31 3.12409 0.00007 0.00913 0.00000 0.00920 3.13329 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02100 -0.00001 -0.01110 0.00000 -0.01122 0.00979 D34 -3.11565 0.00002 -0.01309 0.00000 -0.01321 -3.12885 D35 -3.13815 0.00007 -0.00193 0.00000 -0.00197 -3.14012 D36 0.00839 0.00010 -0.00392 0.00000 -0.00396 0.00443 D37 0.76350 -0.00430 -0.35971 0.00000 -0.35924 0.40427 D38 -1.13178 -0.00464 -0.40029 0.00000 -0.40076 -1.53254 D39 2.76964 -0.00358 -0.37470 0.00000 -0.37332 2.39632 D40 -1.33445 -0.00082 -0.37270 0.00000 -0.37329 -1.70775 D41 3.05345 -0.00116 -0.41328 0.00000 -0.41482 2.63863 D42 0.67168 -0.00010 -0.38769 0.00000 -0.38738 0.28430 D43 2.88965 -0.00129 -0.36915 0.00000 -0.36846 2.52118 D44 0.99436 -0.00164 -0.40973 0.00000 -0.40999 0.58437 D45 -1.38741 -0.00057 -0.38415 0.00000 -0.38255 -1.76995 D46 -0.76350 0.00430 0.35971 0.00000 0.35924 -0.40427 D47 1.13178 0.00464 0.40029 0.00000 0.40076 1.53254 D48 -2.76964 0.00358 0.37470 0.00000 0.37332 -2.39632 D49 1.33445 0.00082 0.37270 0.00000 0.37329 1.70775 D50 -3.05345 0.00116 0.41328 0.00000 0.41482 -2.63863 D51 -0.67168 0.00010 0.38769 0.00000 0.38738 -0.28430 D52 -2.88965 0.00129 0.36915 0.00000 0.36846 -2.52118 D53 -0.99436 0.00164 0.40973 0.00000 0.40999 -0.58437 D54 1.38741 0.00057 0.38415 0.00000 0.38255 1.76995 Item Value Threshold Converged? Maximum Force 0.007922 0.000450 NO RMS Force 0.002125 0.000300 NO Maximum Displacement 1.243138 0.001800 NO RMS Displacement 0.246455 0.001200 NO Predicted change in Energy=-4.031498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753610 0.701052 -0.167843 2 6 0 -0.753565 -0.701051 -0.168049 3 6 0 -1.966646 -1.400393 -0.146458 4 6 0 -3.171125 -0.700169 -0.136614 5 6 0 -3.171170 0.700003 -0.136408 6 6 0 -1.966737 1.400308 -0.146045 7 6 0 0.598896 1.352482 -0.187553 8 6 0 0.598984 -1.352388 -0.187951 9 1 0 -1.961090 -2.487403 -0.134725 10 1 0 -4.113450 -1.241591 -0.121247 11 1 0 -4.113531 1.241358 -0.120881 12 1 0 -1.961252 2.487315 -0.133993 13 1 0 0.912680 1.692181 -1.182223 14 1 0 0.912790 -1.691773 -1.182721 15 16 0 1.752515 0.000008 0.331473 16 8 0 1.841080 -0.000205 1.796671 17 8 0 2.965635 0.000169 -0.494095 18 1 0 0.708789 2.175089 0.527751 19 1 0 0.708931 -2.175198 0.527110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402103 0.000000 3 C 2.426516 1.400396 0.000000 4 C 2.794418 2.417765 1.393262 0.000000 5 C 2.417765 2.794418 2.421289 1.400172 0.000000 6 C 1.400396 2.426516 2.800700 2.421289 1.393262 7 C 1.501341 2.458970 3.763245 4.292905 3.826454 8 C 2.458970 1.501341 2.566414 3.826454 4.292905 9 H 3.409597 2.156451 1.087088 2.158331 3.409377 10 H 3.881309 3.403411 2.152818 1.086900 2.158219 11 H 3.403411 3.881309 3.404206 2.158219 1.086900 12 H 2.156451 3.409597 3.887731 3.409377 2.158331 13 H 2.188110 3.087471 4.350556 4.847071 4.330817 14 H 3.087471 2.188110 3.074068 4.330817 4.847071 15 S 2.649800 2.649800 4.002711 4.995156 4.995156 16 O 3.329188 3.329188 4.498339 5.417540 5.417540 17 O 3.798745 3.798745 5.139049 6.186929 6.186929 18 H 2.189805 3.300727 4.516257 4.874651 4.203697 19 H 3.300727 2.189805 2.865785 4.203697 4.874651 6 7 8 9 10 6 C 0.000000 7 C 2.566414 0.000000 8 C 3.763245 2.704871 0.000000 9 H 3.887731 4.615305 2.800906 0.000000 10 H 3.404206 5.379575 4.714209 2.486943 0.000000 11 H 2.152818 4.714209 5.379575 4.305445 2.482949 12 H 1.087088 2.800906 4.615305 4.974718 4.305445 13 H 3.074068 1.096915 3.218133 5.179259 5.915629 14 H 4.350556 3.218133 1.096915 3.160776 5.156790 15 S 4.002711 1.851867 1.851867 4.493931 6.012992 16 O 4.498339 2.703688 2.703688 4.936896 6.377765 17 O 5.139049 2.743023 2.743023 5.530803 7.196835 18 H 2.865785 1.095636 3.601025 5.413498 5.945493 19 H 4.516257 3.601025 1.095636 2.768485 4.954528 11 12 13 14 15 11 H 0.000000 12 H 2.486943 0.000000 13 H 5.156790 3.160776 0.000000 14 H 5.915629 5.179259 3.383954 0.000000 15 S 6.012992 4.493931 2.420754 2.420754 0.000000 16 O 6.377765 4.936896 3.549634 3.549634 1.467872 17 O 7.196835 5.530803 2.747918 2.747918 1.467387 18 H 4.954528 2.768485 1.788514 4.233196 2.420509 19 H 5.945493 5.413498 4.233196 1.788514 2.420509 16 17 18 19 16 O 0.000000 17 O 2.551907 0.000000 18 H 2.761185 3.296634 0.000000 19 H 2.761185 3.296634 4.350287 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170301 0.706439 0.701052 2 6 0 0.170301 0.706439 -0.701052 3 6 0 0.029540 1.911544 -1.400350 4 6 0 -0.098475 3.109217 -0.700086 5 6 0 -0.098475 3.109217 0.700086 6 6 0 0.029540 1.911544 1.400350 7 6 0 0.322878 -0.637601 1.352435 8 6 0 0.322878 -0.637601 -1.352435 9 1 0 0.018247 1.904882 -2.487359 10 1 0 -0.206419 4.045485 -1.241475 11 1 0 -0.206419 4.045485 1.241475 12 1 0 0.018247 1.904882 2.487359 13 1 0 1.343613 -0.852160 1.691977 14 1 0 1.343613 -0.852160 -1.691977 15 16 0 -0.080513 -1.836603 0.000000 16 8 0 -1.529923 -2.068676 0.000000 17 8 0 0.860234 -2.962755 0.000000 18 1 0 -0.378047 -0.817246 2.175143 19 1 0 -0.378047 -0.817246 -2.175143 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4978955 0.6669349 0.5971984 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 709.9434002545 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 2.92D-04 NBF= 104 81 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 104 81 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000000 0.000000 0.006601 Ang= 0.76 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999775 0.000000 0.000000 -0.021220 Ang= -2.43 deg. Initial guess 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") (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') (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') (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") (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") (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") Keep R1 ints in memory in symmetry-blocked form, NReq=222218619. 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. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.245725695 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.004885795 0.002523964 -0.000591715 2 6 -0.004885631 -0.002524107 -0.000592459 3 6 0.002492574 0.000642370 0.000172069 4 6 -0.000457973 0.001242324 0.000023808 5 6 -0.000457892 -0.001242361 0.000023442 6 6 0.002492616 -0.000642259 0.000171880 7 6 0.004092143 0.000356457 0.001661757 8 6 0.004092166 -0.000356680 0.001661653 9 1 -0.000481046 0.000143611 -0.000031270 10 1 0.000468173 0.000000277 -0.000014970 11 1 0.000468173 -0.000000242 -0.000014970 12 1 -0.000481037 -0.000143633 -0.000031313 13 1 0.000295538 -0.001130386 0.000946199 14 1 0.000295464 0.001130127 0.000946532 15 16 -0.005693850 0.000000391 -0.003915308 16 8 0.000327240 -0.000000336 0.002353268 17 8 0.001829687 0.000000234 -0.001187630 18 1 0.000244757 -0.000998750 -0.000790634 19 1 0.000244692 0.000998999 -0.000790340 ------------------------------------------------------------------- Cartesian Forces: Max 0.005693850 RMS 0.001797915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003071152 RMS 0.000851888 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 ITU= 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.01232 0.01437 0.01627 0.02083 Eigenvalues --- 0.02100 0.02104 0.02120 0.02134 0.02140 Eigenvalues --- 0.03388 0.04868 0.05705 0.06493 0.06863 Eigenvalues --- 0.07454 0.07854 0.07909 0.08169 0.10164 Eigenvalues --- 0.10834 0.12585 0.15999 0.16000 0.16023 Eigenvalues --- 0.16211 0.20191 0.21999 0.22793 0.23598 Eigenvalues --- 0.24625 0.26021 0.26947 0.31878 0.32602 Eigenvalues --- 0.32610 0.32617 0.32808 0.34807 0.34878 Eigenvalues --- 0.34996 0.35006 0.37411 0.39603 0.41726 Eigenvalues --- 0.44712 0.46112 0.46332 0.50111 0.97527 Eigenvalues --- 1.03549 RFO step: Lambda=-2.49682952D-04 EMin= 9.40734044D-04 Quartic linear search produced a step of -0.00877. Iteration 1 RMS(Cart)= 0.00450010 RMS(Int)= 0.00001693 Iteration 2 RMS(Cart)= 0.00001717 RMS(Int)= 0.00001058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001058 ClnCor: largest displacement from symmetrization is 6.43D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64959 0.00183 0.00000 0.00399 0.00400 2.65359 R2 2.64637 -0.00229 0.00000 -0.00453 -0.00453 2.64184 R3 2.83712 0.00275 0.00000 0.00746 0.00746 2.84458 R4 2.64637 -0.00229 0.00000 -0.00453 -0.00453 2.64184 R5 2.83712 0.00275 0.00000 0.00746 0.00746 2.84458 R6 2.63288 0.00014 0.00000 0.00138 0.00138 2.63426 R7 2.05430 -0.00015 0.00000 -0.00039 -0.00039 2.05391 R8 2.64594 -0.00094 -0.00001 -0.00278 -0.00279 2.64315 R9 2.05394 -0.00041 0.00000 -0.00073 -0.00073 2.05322 R10 2.63288 0.00014 0.00000 0.00138 0.00138 2.63426 R11 2.05394 -0.00041 0.00000 -0.00073 -0.00073 2.05322 R12 2.05430 -0.00015 0.00000 -0.00039 -0.00039 2.05391 R13 2.07287 -0.00112 -0.00001 -0.00154 -0.00155 2.07132 R14 3.49952 -0.00307 0.00003 -0.01765 -0.01763 3.48190 R15 2.07045 -0.00124 0.00000 -0.00196 -0.00196 2.06849 R16 2.07287 -0.00112 -0.00001 -0.00154 -0.00155 2.07132 R17 3.49952 -0.00307 0.00003 -0.01765 -0.01763 3.48190 R18 2.07045 -0.00124 0.00000 -0.00196 -0.00196 2.06849 R19 2.77388 0.00237 0.00003 -0.00085 -0.00082 2.77306 R20 2.77296 0.00218 0.00003 -0.00093 -0.00089 2.77206 A1 2.09365 0.00016 -0.00001 0.00048 0.00047 2.09412 A2 2.01958 -0.00124 0.00008 -0.00619 -0.00609 2.01349 A3 2.16995 0.00108 -0.00008 0.00570 0.00560 2.17555 A4 2.09365 0.00016 -0.00001 0.00048 0.00047 2.09412 A5 2.01958 -0.00124 0.00008 -0.00619 -0.00609 2.01349 A6 2.16995 0.00108 -0.00008 0.00570 0.00560 2.17555 A7 2.09208 -0.00040 0.00001 -0.00115 -0.00113 2.09095 A8 2.08874 0.00069 0.00000 0.00353 0.00352 2.09226 A9 2.10236 -0.00029 -0.00001 -0.00238 -0.00239 2.09997 A10 2.09741 0.00024 -0.00001 0.00067 0.00066 2.09807 A11 2.09354 -0.00036 0.00000 -0.00137 -0.00137 2.09217 A12 2.09221 0.00012 0.00001 0.00070 0.00071 2.09292 A13 2.09741 0.00024 -0.00001 0.00067 0.00066 2.09807 A14 2.09221 0.00012 0.00001 0.00070 0.00071 2.09292 A15 2.09354 -0.00036 0.00000 -0.00137 -0.00137 2.09217 A16 2.09208 -0.00040 0.00001 -0.00115 -0.00113 2.09095 A17 2.08874 0.00069 0.00000 0.00353 0.00352 2.09226 A18 2.10236 -0.00029 -0.00001 -0.00238 -0.00239 2.09997 A19 1.98666 0.00001 -0.00001 -0.00177 -0.00178 1.98488 A20 1.81381 0.00086 0.00009 0.00653 0.00663 1.82043 A21 1.99058 0.00006 -0.00004 0.00131 0.00124 1.99182 A22 1.87771 -0.00108 -0.00003 -0.00334 -0.00336 1.87435 A23 1.90796 0.00032 0.00005 -0.00603 -0.00598 1.90198 A24 1.87850 -0.00026 -0.00007 0.00412 0.00401 1.88251 A25 1.98666 0.00001 -0.00001 -0.00177 -0.00178 1.98488 A26 1.81381 0.00086 0.00009 0.00653 0.00663 1.82043 A27 1.99058 0.00006 -0.00004 0.00131 0.00124 1.99182 A28 1.87771 -0.00108 -0.00003 -0.00334 -0.00336 1.87435 A29 1.90796 0.00032 0.00005 -0.00603 -0.00598 1.90198 A30 1.87850 -0.00026 -0.00007 0.00412 0.00401 1.88251 A31 1.63755 0.00098 0.00016 0.00191 0.00209 1.63964 A32 1.89384 -0.00012 0.00003 0.00098 0.00100 1.89484 A33 1.93611 -0.00030 -0.00009 -0.00081 -0.00090 1.93521 A34 1.89384 -0.00012 0.00003 0.00098 0.00100 1.89484 A35 1.93611 -0.00030 -0.00009 -0.00081 -0.00090 1.93521 A36 2.10796 0.00007 0.00000 -0.00140 -0.00140 2.10656 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13835 0.00010 -0.00003 0.00384 0.00378 -3.13457 D3 3.13835 -0.00010 0.00003 -0.00384 -0.00378 3.13457 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00976 -0.00003 0.00003 -0.00016 -0.00014 -0.00990 D6 3.12890 -0.00002 0.00003 -0.00002 0.00001 3.12891 D7 3.13536 0.00009 -0.00001 0.00404 0.00404 3.13940 D8 -0.00916 0.00010 0.00000 0.00419 0.00419 -0.00497 D9 1.73444 -0.00035 0.00076 0.00269 0.00344 1.73788 D10 -0.30284 0.00041 0.00074 0.00354 0.00427 -0.29857 D11 -2.34304 0.00015 0.00079 -0.00618 -0.00540 -2.34844 D12 -1.41055 -0.00046 0.00080 -0.00135 -0.00055 -1.41111 D13 2.83535 0.00030 0.00078 -0.00050 0.00028 2.83563 D14 0.79516 0.00004 0.00082 -0.01021 -0.00940 0.78576 D15 0.00976 0.00003 -0.00003 0.00016 0.00014 0.00990 D16 -3.12890 0.00002 -0.00003 0.00002 -0.00001 -3.12891 D17 -3.13536 -0.00009 0.00001 -0.00404 -0.00404 -3.13940 D18 0.00916 -0.00010 0.00000 -0.00419 -0.00419 0.00497 D19 -1.73444 0.00035 -0.00076 -0.00269 -0.00344 -1.73788 D20 0.30284 -0.00041 -0.00074 -0.00354 -0.00427 0.29857 D21 2.34304 -0.00015 -0.00079 0.00618 0.00540 2.34844 D22 1.41055 0.00046 -0.00080 0.00135 0.00055 1.41111 D23 -2.83535 -0.00030 -0.00078 0.00050 -0.00028 -2.83563 D24 -0.79516 -0.00004 -0.00082 0.01021 0.00940 -0.78576 D25 -0.00979 -0.00003 0.00003 -0.00017 -0.00014 -0.00992 D26 3.14012 -0.00002 0.00001 -0.00010 -0.00009 3.14002 D27 3.12885 -0.00001 0.00003 -0.00001 0.00002 3.12887 D28 -0.00443 -0.00001 0.00001 0.00005 0.00006 -0.00437 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13329 0.00001 -0.00002 0.00008 0.00005 -3.13324 D31 3.13329 -0.00001 0.00002 -0.00008 -0.00005 3.13324 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00979 0.00003 -0.00003 0.00017 0.00014 0.00992 D34 -3.12885 0.00001 -0.00003 0.00001 -0.00002 -3.12887 D35 -3.14012 0.00002 -0.00001 0.00010 0.00009 -3.14002 D36 0.00443 0.00001 -0.00001 -0.00005 -0.00006 0.00437 D37 0.40427 -0.00008 -0.00099 -0.00313 -0.00415 0.40012 D38 -1.53254 -0.00030 -0.00110 -0.00512 -0.00623 -1.53877 D39 2.39632 -0.00004 -0.00104 -0.00336 -0.00442 2.39190 D40 -1.70775 -0.00002 -0.00102 -0.00288 -0.00391 -1.71165 D41 2.63863 -0.00024 -0.00112 -0.00486 -0.00599 2.63264 D42 0.28430 0.00002 -0.00107 -0.00311 -0.00418 0.28012 D43 2.52118 0.00031 -0.00102 0.00379 0.00277 2.52395 D44 0.58437 0.00009 -0.00113 0.00180 0.00069 0.58506 D45 -1.76995 0.00036 -0.00107 0.00356 0.00250 -1.76745 D46 -0.40427 0.00008 0.00099 0.00313 0.00415 -0.40012 D47 1.53254 0.00030 0.00110 0.00512 0.00623 1.53877 D48 -2.39632 0.00004 0.00104 0.00336 0.00442 -2.39190 D49 1.70775 0.00002 0.00102 0.00288 0.00391 1.71165 D50 -2.63863 0.00024 0.00112 0.00486 0.00599 -2.63264 D51 -0.28430 -0.00002 0.00107 0.00311 0.00418 -0.28012 D52 -2.52118 -0.00031 0.00102 -0.00379 -0.00277 -2.52395 D53 -0.58437 -0.00009 0.00113 -0.00180 -0.00069 -0.58506 D54 1.76995 -0.00036 0.00107 -0.00356 -0.00250 1.76745 Item Value Threshold Converged? Maximum Force 0.003071 0.000450 NO RMS Force 0.000852 0.000300 NO Maximum Displacement 0.012245 0.001800 NO RMS Displacement 0.004501 0.001200 NO Predicted change in Energy=-1.250469D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757669 0.702111 -0.168586 2 6 0 -0.757623 -0.702111 -0.168793 3 6 0 -1.968302 -1.400819 -0.147184 4 6 0 -3.172947 -0.699432 -0.137457 5 6 0 -3.172993 0.699265 -0.137251 6 6 0 -1.968393 1.400734 -0.146772 7 6 0 0.602410 1.346985 -0.183329 8 6 0 0.602498 -1.346892 -0.183726 9 1 0 -1.966069 -2.487635 -0.135428 10 1 0 -4.114555 -1.241330 -0.122143 11 1 0 -4.114636 1.241098 -0.121777 12 1 0 -1.966230 2.487546 -0.134695 13 1 0 0.918596 1.686856 -1.176272 14 1 0 0.918706 -1.686450 -1.176769 15 16 0 1.750431 0.000008 0.329169 16 8 0 1.846392 -0.000204 1.793467 17 8 0 2.960125 0.000170 -0.500574 18 1 0 0.714122 2.171858 0.527479 19 1 0 0.714263 -2.171967 0.526840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404222 0.000000 3 C 2.426603 1.398000 0.000000 4 C 2.792644 2.415529 1.393990 0.000000 5 C 2.415529 2.792644 2.421102 1.398697 0.000000 6 C 1.398000 2.426603 2.801553 2.421102 1.393990 7 C 1.505289 2.459410 3.763016 4.294560 3.830839 8 C 2.459410 1.505289 2.571625 3.830839 4.294560 9 H 3.411130 2.156281 1.086882 2.157367 3.407786 10 H 3.879150 3.400284 2.152317 1.086515 2.157007 11 H 3.400284 3.879150 3.403986 2.157007 1.086515 12 H 2.156281 3.411130 3.888386 3.407786 2.157367 13 H 2.189753 3.087375 4.350510 4.849147 4.335435 14 H 3.087375 2.189753 3.078383 4.335435 4.849147 15 S 2.651654 2.651654 4.002274 4.994658 4.994658 16 O 3.335271 3.335271 4.503303 5.423205 5.423205 17 O 3.798017 3.798017 5.135859 6.183516 6.183516 18 H 2.193360 3.303108 4.518250 4.878089 4.209519 19 H 3.303108 2.193360 2.871434 4.209519 4.878089 6 7 8 9 10 6 C 0.000000 7 C 2.571625 0.000000 8 C 3.763016 2.693878 0.000000 9 H 3.888386 4.615592 2.810900 0.000000 10 H 3.403986 5.380788 4.718636 2.483837 0.000000 11 H 2.152317 4.718636 5.380788 4.303484 2.482428 12 H 1.086882 2.810900 4.615592 4.975181 4.303484 13 H 3.078383 1.096093 3.207599 5.179866 5.917607 14 H 4.350510 3.207599 1.096093 3.169891 5.161791 15 S 4.002274 1.842540 1.842540 4.496286 6.011877 16 O 4.503303 2.696319 2.696319 4.943967 6.383013 17 O 5.135859 2.733748 2.733748 5.530813 7.192749 18 H 2.871434 1.094597 3.591640 5.416063 5.948780 19 H 4.518250 3.591640 1.094597 2.778925 4.960318 11 12 13 14 15 11 H 0.000000 12 H 2.483837 0.000000 13 H 5.161791 3.169891 0.000000 14 H 5.917607 5.179866 3.373305 0.000000 15 S 6.011877 4.496286 2.409098 2.409098 0.000000 16 O 6.383013 4.943967 3.539255 3.539255 1.467439 17 O 7.192749 5.530813 2.733005 2.733005 1.466913 18 H 4.960318 2.778925 1.783201 4.222896 2.414579 19 H 5.948780 5.416063 4.222896 1.783201 2.414579 16 17 18 19 16 O 0.000000 17 O 2.550103 0.000000 18 H 2.757284 3.289020 0.000000 19 H 2.757284 3.289020 4.343825 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169988 0.709584 0.702111 2 6 0 0.169988 0.709584 -0.702111 3 6 0 0.029798 1.912337 -1.400776 4 6 0 -0.097769 3.110225 -0.699349 5 6 0 -0.097769 3.110225 0.699349 6 6 0 0.029798 1.912337 1.400776 7 6 0 0.317972 -0.642523 1.346939 8 6 0 0.317972 -0.642523 -1.346939 9 1 0 0.018154 1.908983 -2.487591 10 1 0 -0.205317 4.045816 -1.241214 11 1 0 -0.205317 4.045816 1.241214 12 1 0 0.018154 1.908983 2.487591 13 1 0 1.337161 -0.859940 1.686653 14 1 0 1.337161 -0.859940 -1.686653 15 16 0 -0.079819 -1.835197 0.000000 16 8 0 -1.527677 -2.074119 0.000000 17 8 0 0.864420 -2.957804 0.000000 18 1 0 -0.378353 -0.823333 2.171912 19 1 0 -0.378353 -0.823333 -2.171912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5040101 0.6667766 0.5972592 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 710.3585278651 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 2.91D-04 NBF= 104 81 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 104 81 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000172 Ang= -0.02 deg. Initial guess 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') (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') (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') (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") (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") (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") Keep R1 ints in memory in symmetry-blocked form, NReq=222218619. 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(RB3LYP) = -858.245874618 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001607834 0.000940742 -0.000108002 2 6 -0.001607773 -0.000940815 -0.000108279 3 6 0.001425386 0.000069842 0.000066448 4 6 -0.000313783 0.000655284 -0.000018761 5 6 -0.000313740 -0.000655298 -0.000018954 6 6 0.001425391 -0.000069769 0.000066427 7 6 0.001026717 0.001914507 0.000170513 8 6 0.001026842 -0.001914490 0.000169949 9 1 -0.000222561 0.000002532 -0.000005397 10 1 0.000199669 -0.000070547 -0.000005321 11 1 0.000199665 0.000070562 -0.000005301 12 1 -0.000222561 -0.000002545 -0.000005398 13 1 0.000100881 -0.000958205 0.000200917 14 1 0.000100818 0.000958153 0.000201199 15 16 -0.004036278 0.000000167 -0.002024394 16 8 0.000325967 -0.000000431 0.002998945 17 8 0.002225716 0.000000312 -0.001626997 18 1 0.000133763 -0.000728601 0.000026095 19 1 0.000133716 0.000728602 0.000026310 ------------------------------------------------------------------- Cartesian Forces: Max 0.004036278 RMS 0.001042222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003014206 RMS 0.000501140 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 DE= -1.49D-04 DEPred=-1.25D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-02 DXNew= 1.2000D+00 1.3218D-01 Trust test= 1.19D+00 RLast= 4.41D-02 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00087 0.01228 0.01440 0.01625 0.02083 Eigenvalues --- 0.02100 0.02104 0.02120 0.02134 0.02142 Eigenvalues --- 0.03364 0.05135 0.06467 0.06678 0.06875 Eigenvalues --- 0.07497 0.07978 0.08030 0.08194 0.10165 Eigenvalues --- 0.10808 0.12623 0.15461 0.15999 0.16000 Eigenvalues --- 0.16061 0.17871 0.21999 0.22784 0.23594 Eigenvalues --- 0.24620 0.26288 0.26957 0.31872 0.32602 Eigenvalues --- 0.32604 0.32617 0.32853 0.34332 0.34878 Eigenvalues --- 0.34996 0.35007 0.35171 0.39391 0.41730 Eigenvalues --- 0.44913 0.45935 0.46112 0.47773 0.97526 Eigenvalues --- 1.01759 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-3.78998217D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23478 -0.23478 Iteration 1 RMS(Cart)= 0.01208572 RMS(Int)= 0.00007635 Iteration 2 RMS(Cart)= 0.00009057 RMS(Int)= 0.00001322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001322 ClnCor: largest displacement from symmetrization is 1.93D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65359 0.00112 0.00094 0.00165 0.00259 2.65619 R2 2.64184 -0.00112 -0.00106 -0.00152 -0.00259 2.63925 R3 2.84458 0.00070 0.00175 0.00099 0.00275 2.84733 R4 2.64184 -0.00112 -0.00106 -0.00152 -0.00259 2.63925 R5 2.84458 0.00070 0.00175 0.00099 0.00275 2.84733 R6 2.63426 0.00024 0.00032 0.00060 0.00093 2.63519 R7 2.05391 0.00000 -0.00009 0.00001 -0.00008 2.05383 R8 2.64315 -0.00030 -0.00065 -0.00047 -0.00112 2.64203 R9 2.05322 -0.00014 -0.00017 -0.00019 -0.00036 2.05286 R10 2.63426 0.00024 0.00032 0.00060 0.00093 2.63519 R11 2.05322 -0.00014 -0.00017 -0.00019 -0.00036 2.05286 R12 2.05391 0.00000 -0.00009 0.00001 -0.00008 2.05383 R13 2.07132 -0.00045 -0.00036 -0.00070 -0.00107 2.07025 R14 3.48190 -0.00078 -0.00414 -0.00051 -0.00465 3.47724 R15 2.06849 -0.00052 -0.00046 -0.00111 -0.00157 2.06692 R16 2.07132 -0.00045 -0.00036 -0.00070 -0.00107 2.07025 R17 3.48190 -0.00078 -0.00414 -0.00051 -0.00465 3.47724 R18 2.06849 -0.00052 -0.00046 -0.00111 -0.00157 2.06692 R19 2.77306 0.00301 -0.00019 0.00264 0.00244 2.77550 R20 2.77206 0.00276 -0.00021 0.00232 0.00211 2.77418 A1 2.09412 0.00011 0.00011 0.00032 0.00044 2.09456 A2 2.01349 -0.00019 -0.00143 -0.00103 -0.00249 2.01100 A3 2.17555 0.00008 0.00132 0.00071 0.00204 2.17760 A4 2.09412 0.00011 0.00011 0.00032 0.00044 2.09456 A5 2.01349 -0.00019 -0.00143 -0.00103 -0.00249 2.01100 A6 2.17555 0.00008 0.00132 0.00071 0.00204 2.17760 A7 2.09095 -0.00024 -0.00026 -0.00066 -0.00093 2.09003 A8 2.09226 0.00035 0.00083 0.00115 0.00198 2.09424 A9 2.09997 -0.00011 -0.00056 -0.00049 -0.00105 2.09892 A10 2.09807 0.00013 0.00016 0.00032 0.00048 2.09855 A11 2.09217 -0.00023 -0.00032 -0.00077 -0.00109 2.09108 A12 2.09292 0.00010 0.00017 0.00044 0.00061 2.09352 A13 2.09807 0.00013 0.00016 0.00032 0.00048 2.09855 A14 2.09292 0.00010 0.00017 0.00044 0.00061 2.09352 A15 2.09217 -0.00023 -0.00032 -0.00077 -0.00109 2.09108 A16 2.09095 -0.00024 -0.00026 -0.00066 -0.00093 2.09003 A17 2.09226 0.00035 0.00083 0.00115 0.00198 2.09424 A18 2.09997 -0.00011 -0.00056 -0.00049 -0.00105 2.09892 A19 1.98488 0.00009 -0.00042 -0.00038 -0.00081 1.98407 A20 1.82043 -0.00018 0.00156 -0.00401 -0.00251 1.81792 A21 1.99182 0.00021 0.00029 0.00297 0.00326 1.99508 A22 1.87435 -0.00042 -0.00079 -0.00411 -0.00490 1.86946 A23 1.90198 0.00036 -0.00140 0.00529 0.00388 1.90586 A24 1.88251 -0.00014 0.00094 -0.00081 0.00015 1.88266 A25 1.98488 0.00009 -0.00042 -0.00038 -0.00081 1.98407 A26 1.82043 -0.00018 0.00156 -0.00401 -0.00251 1.81792 A27 1.99182 0.00021 0.00029 0.00297 0.00326 1.99508 A28 1.87435 -0.00042 -0.00079 -0.00411 -0.00490 1.86946 A29 1.90198 0.00036 -0.00140 0.00529 0.00388 1.90586 A30 1.88251 -0.00014 0.00094 -0.00081 0.00015 1.88266 A31 1.63964 0.00079 0.00049 -0.00087 -0.00045 1.63919 A32 1.89484 -0.00006 0.00024 0.00033 0.00059 1.89543 A33 1.93521 -0.00031 -0.00021 -0.00002 -0.00022 1.93499 A34 1.89484 -0.00006 0.00024 0.00033 0.00059 1.89543 A35 1.93521 -0.00031 -0.00021 -0.00002 -0.00022 1.93499 A36 2.10656 0.00011 -0.00033 0.00005 -0.00030 2.10627 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13457 0.00002 0.00089 0.00042 0.00131 -3.13327 D3 3.13457 -0.00002 -0.00089 -0.00042 -0.00131 3.13327 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00990 -0.00002 -0.00003 -0.00101 -0.00104 -0.01094 D6 3.12891 0.00000 0.00000 -0.00049 -0.00049 3.12842 D7 3.13940 0.00000 0.00095 -0.00054 0.00042 3.13982 D8 -0.00497 0.00002 0.00098 -0.00002 0.00097 -0.00400 D9 1.73788 -0.00043 0.00081 -0.02106 -0.02025 1.71763 D10 -0.29857 0.00014 0.00100 -0.01343 -0.01241 -0.31098 D11 -2.34844 0.00032 -0.00127 -0.01143 -0.01269 -2.36112 D12 -1.41111 -0.00045 -0.00013 -0.02150 -0.02164 -1.43274 D13 2.83563 0.00012 0.00006 -0.01387 -0.01380 2.82183 D14 0.78576 0.00030 -0.00221 -0.01187 -0.01407 0.77169 D15 0.00990 0.00002 0.00003 0.00101 0.00104 0.01094 D16 -3.12891 0.00000 0.00000 0.00049 0.00049 -3.12842 D17 -3.13940 0.00000 -0.00095 0.00054 -0.00042 -3.13982 D18 0.00497 -0.00002 -0.00098 0.00002 -0.00097 0.00400 D19 -1.73788 0.00043 -0.00081 0.02106 0.02025 -1.71763 D20 0.29857 -0.00014 -0.00100 0.01343 0.01241 0.31098 D21 2.34844 -0.00032 0.00127 0.01143 0.01269 2.36112 D22 1.41111 0.00045 0.00013 0.02150 0.02164 1.43274 D23 -2.83563 -0.00012 -0.00006 0.01387 0.01380 -2.82183 D24 -0.78576 -0.00030 0.00221 0.01187 0.01407 -0.77169 D25 -0.00992 -0.00002 -0.00003 -0.00101 -0.00104 -0.01097 D26 3.14002 -0.00002 -0.00002 -0.00049 -0.00051 3.13951 D27 3.12887 0.00000 0.00000 -0.00048 -0.00048 3.12839 D28 -0.00437 0.00000 0.00001 0.00004 0.00005 -0.00431 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13324 0.00001 0.00001 0.00053 0.00055 -3.13269 D31 3.13324 -0.00001 -0.00001 -0.00053 -0.00055 3.13269 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00992 0.00002 0.00003 0.00101 0.00104 0.01097 D34 -3.12887 0.00000 0.00000 0.00048 0.00048 -3.12839 D35 -3.14002 0.00002 0.00002 0.00049 0.00051 -3.13951 D36 0.00437 0.00000 -0.00001 -0.00004 -0.00005 0.00431 D37 0.40012 0.00002 -0.00097 0.01847 0.01750 0.41762 D38 -1.53877 -0.00020 -0.00146 0.01838 0.01693 -1.52185 D39 2.39190 -0.00004 -0.00104 0.01805 0.01700 2.40890 D40 -1.71165 0.00022 -0.00092 0.02299 0.02208 -1.68958 D41 2.63264 0.00000 -0.00141 0.02290 0.02150 2.65414 D42 0.28012 0.00016 -0.00098 0.02257 0.02158 0.30170 D43 2.52395 0.00009 0.00065 0.01937 0.02002 2.54398 D44 0.58506 -0.00013 0.00016 0.01928 0.01945 0.60451 D45 -1.76745 0.00004 0.00059 0.01894 0.01952 -1.74793 D46 -0.40012 -0.00002 0.00097 -0.01847 -0.01750 -0.41762 D47 1.53877 0.00020 0.00146 -0.01838 -0.01693 1.52185 D48 -2.39190 0.00004 0.00104 -0.01805 -0.01700 -2.40890 D49 1.71165 -0.00022 0.00092 -0.02299 -0.02208 1.68958 D50 -2.63264 0.00000 0.00141 -0.02290 -0.02150 -2.65414 D51 -0.28012 -0.00016 0.00098 -0.02257 -0.02158 -0.30170 D52 -2.52395 -0.00009 -0.00065 -0.01937 -0.02002 -2.54398 D53 -0.58506 0.00013 -0.00016 -0.01928 -0.01945 -0.60451 D54 1.76745 -0.00004 -0.00059 -0.01894 -0.01952 1.74793 Item Value Threshold Converged? Maximum Force 0.003014 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.054821 0.001800 NO RMS Displacement 0.012092 0.001200 NO Predicted change in Energy=-3.586547D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758602 0.702797 -0.172312 2 6 0 -0.758556 -0.702796 -0.172519 3 6 0 -1.967632 -1.401348 -0.145475 4 6 0 -3.172324 -0.699136 -0.131577 5 6 0 -3.172369 0.698968 -0.131371 6 6 0 -1.967724 1.401263 -0.145063 7 6 0 0.604339 1.344903 -0.191465 8 6 0 0.604426 -1.344808 -0.191861 9 1 0 -1.967014 -2.488117 -0.133247 10 1 0 -4.113370 -1.241512 -0.112499 11 1 0 -4.113451 1.241277 -0.112134 12 1 0 -1.967176 2.488028 -0.132514 13 1 0 0.925762 1.665338 -1.188556 14 1 0 0.925871 -1.664928 -1.189046 15 16 0 1.742993 0.000007 0.338259 16 8 0 1.817382 -0.000207 1.805106 17 8 0 2.965982 0.000166 -0.473784 18 1 0 0.719722 2.177448 0.508450 19 1 0 0.719864 -2.177551 0.507809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405594 0.000000 3 C 2.426912 1.396629 0.000000 4 C 2.791618 2.414118 1.394481 0.000000 5 C 2.414118 2.791618 2.421346 1.398105 0.000000 6 C 1.396629 2.426912 2.802611 2.421346 1.394481 7 C 1.506742 2.459860 3.762851 4.294748 3.832018 8 C 2.459860 1.506742 2.573098 3.832018 4.294748 9 H 3.412290 2.156220 1.086838 2.157134 3.407403 10 H 3.877936 3.398322 2.151935 1.086326 2.156688 11 H 3.398322 3.877936 3.404279 2.156688 1.086326 12 H 2.156220 3.412290 3.889398 3.407403 2.157134 13 H 2.190050 3.078525 4.343307 4.847912 4.341220 14 H 3.078525 2.190050 3.087211 4.341220 4.847912 15 S 2.648126 2.648126 3.995815 4.986972 4.986972 16 O 3.322663 3.322663 4.482667 5.397815 5.397815 17 O 3.802249 3.802249 5.139317 6.187482 6.187482 18 H 2.196240 3.308297 4.522972 4.881843 4.212321 19 H 3.308297 2.196240 2.872613 4.212321 4.881843 6 7 8 9 10 6 C 0.000000 7 C 2.573098 0.000000 8 C 3.762851 2.689711 0.000000 9 H 3.889398 4.615982 2.814764 0.000000 10 H 3.404279 5.380758 4.719594 2.482196 0.000000 11 H 2.151935 4.719594 5.380758 4.303024 2.482789 12 H 1.086838 2.814764 4.615982 4.976145 4.303024 13 H 3.087211 1.095528 3.187104 5.170399 5.916124 14 H 4.343307 3.187104 1.095528 3.187653 5.170317 15 S 3.995815 1.840078 1.840078 4.491907 6.003461 16 O 4.482667 2.695755 2.695755 4.926314 6.355460 17 O 5.139317 2.732285 2.732285 5.535519 7.196493 18 H 2.872613 1.093767 3.593051 5.421976 5.952617 19 H 4.522972 3.593051 1.093767 2.779697 4.961965 11 12 13 14 15 11 H 0.000000 12 H 2.482196 0.000000 13 H 5.170317 3.187653 0.000000 14 H 5.916124 5.170399 3.330266 0.000000 15 S 6.003461 4.491907 2.402573 2.402573 0.000000 16 O 6.355460 4.926314 3.539921 3.539921 1.468733 17 O 7.196493 5.535519 2.728771 2.728771 1.468031 18 H 4.961965 2.779697 1.784528 4.205692 2.411908 19 H 5.952617 5.421976 4.205692 1.784528 2.411908 16 17 18 19 16 O 0.000000 17 O 2.551984 0.000000 18 H 2.761948 3.278875 0.000000 19 H 2.761948 3.278875 4.354999 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177367 0.708600 0.702797 2 6 0 0.177367 0.708600 -0.702797 3 6 0 0.030877 1.909099 -1.401305 4 6 0 -0.101890 3.106509 -0.699052 5 6 0 -0.101890 3.106509 0.699052 6 6 0 0.030877 1.909099 1.401305 7 6 0 0.331201 -0.645789 1.344855 8 6 0 0.331201 -0.645789 -1.344855 9 1 0 0.018607 1.907295 -2.488072 10 1 0 -0.213944 4.041074 -1.241395 11 1 0 -0.213944 4.041074 1.241395 12 1 0 0.018607 1.907295 2.488072 13 1 0 1.355221 -0.867118 1.665133 14 1 0 1.355221 -0.867118 -1.665133 15 16 0 -0.083616 -1.831191 0.000000 16 8 0 -1.535934 -2.050162 0.000000 17 8 0 0.845302 -2.967953 0.000000 18 1 0 -0.353762 -0.829784 2.177499 19 1 0 -0.353762 -0.829784 -2.177499 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5030141 0.6682344 0.5987359 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 710.6611936770 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 2.91D-04 NBF= 104 81 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 104 81 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000976 Ang= 0.11 deg. Initial guess 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') (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') (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') (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") (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") (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") ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=222218619. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.245919237 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000353887 0.000406316 -0.000044644 2 6 -0.000353861 -0.000406326 -0.000044763 3 6 0.000712849 -0.000053313 -0.000009779 4 6 -0.000261701 0.000449038 0.000008463 5 6 -0.000261671 -0.000449057 0.000008331 6 6 0.000712846 0.000053362 -0.000009763 7 6 0.000144710 0.000985048 0.000005288 8 6 0.000144774 -0.000985040 0.000004998 9 1 -0.000081087 -0.000010154 0.000000464 10 1 0.000036322 -0.000058761 -0.000004051 11 1 0.000036318 0.000058765 -0.000004033 12 1 -0.000081088 0.000010149 0.000000467 13 1 0.000015624 -0.000387358 -0.000030447 14 1 0.000015599 0.000387368 -0.000030333 15 16 -0.001863643 0.000000061 -0.000826615 16 8 0.000225224 -0.000000227 0.001592574 17 8 0.001316097 0.000000177 -0.000913034 18 1 -0.000051705 -0.000235529 0.000148403 19 1 -0.000051721 0.000235482 0.000148473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001863643 RMS 0.000494260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001602239 RMS 0.000246095 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -4.46D-05 DEPred=-3.59D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.2000D+00 3.0505D-01 Trust test= 1.24D+00 RLast= 1.02D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.01231 0.01435 0.01625 0.02083 Eigenvalues --- 0.02100 0.02104 0.02121 0.02135 0.02141 Eigenvalues --- 0.03377 0.04937 0.05994 0.06486 0.06887 Eigenvalues --- 0.07471 0.07946 0.07972 0.08189 0.10102 Eigenvalues --- 0.10653 0.12609 0.14870 0.15999 0.16000 Eigenvalues --- 0.16046 0.18518 0.21999 0.22785 0.23545 Eigenvalues --- 0.24617 0.26016 0.26922 0.31845 0.32562 Eigenvalues --- 0.32602 0.32617 0.32756 0.33243 0.34878 Eigenvalues --- 0.34982 0.34996 0.35017 0.39278 0.41734 Eigenvalues --- 0.44225 0.45432 0.46112 0.47835 0.88406 Eigenvalues --- 0.97553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.00692305D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28301 -0.24814 -0.03487 Iteration 1 RMS(Cart)= 0.00808745 RMS(Int)= 0.00003733 Iteration 2 RMS(Cart)= 0.00004379 RMS(Int)= 0.00000989 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000989 ClnCor: largest displacement from symmetrization is 5.23D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65619 0.00050 0.00087 0.00066 0.00153 2.65772 R2 2.63925 -0.00041 -0.00089 -0.00049 -0.00138 2.63787 R3 2.84733 0.00004 0.00104 0.00028 0.00132 2.84865 R4 2.63925 -0.00041 -0.00089 -0.00049 -0.00138 2.63787 R5 2.84733 0.00004 0.00104 0.00028 0.00132 2.84865 R6 2.63519 0.00029 0.00031 0.00053 0.00085 2.63603 R7 2.05383 0.00001 -0.00004 0.00001 -0.00002 2.05380 R8 2.64203 -0.00021 -0.00041 -0.00059 -0.00100 2.64104 R9 2.05286 0.00000 -0.00013 0.00002 -0.00011 2.05275 R10 2.63519 0.00029 0.00031 0.00053 0.00085 2.63603 R11 2.05286 0.00000 -0.00013 0.00002 -0.00011 2.05275 R12 2.05383 0.00001 -0.00004 0.00001 -0.00002 2.05380 R13 2.07025 -0.00008 -0.00036 -0.00033 -0.00068 2.06957 R14 3.47724 -0.00001 -0.00193 0.00061 -0.00133 3.47592 R15 2.06692 -0.00009 -0.00051 -0.00019 -0.00071 2.06621 R16 2.07025 -0.00008 -0.00036 -0.00033 -0.00068 2.06957 R17 3.47724 -0.00001 -0.00193 0.00061 -0.00133 3.47592 R18 2.06692 -0.00009 -0.00051 -0.00019 -0.00071 2.06621 R19 2.77550 0.00160 0.00066 0.00171 0.00238 2.77788 R20 2.77418 0.00160 0.00057 0.00180 0.00237 2.77655 A1 2.09456 0.00003 0.00014 -0.00016 -0.00002 2.09454 A2 2.01100 0.00004 -0.00092 0.00181 0.00087 2.01187 A3 2.17760 -0.00006 0.00077 -0.00165 -0.00085 2.17675 A4 2.09456 0.00003 0.00014 -0.00016 -0.00002 2.09454 A5 2.01100 0.00004 -0.00092 0.00181 0.00087 2.01187 A6 2.17760 -0.00006 0.00077 -0.00165 -0.00085 2.17675 A7 2.09003 -0.00006 -0.00030 0.00028 -0.00002 2.09000 A8 2.09424 0.00011 0.00068 0.00033 0.00101 2.09525 A9 2.09892 -0.00005 -0.00038 -0.00061 -0.00099 2.09793 A10 2.09855 0.00003 0.00016 -0.00011 0.00005 2.09860 A11 2.09108 -0.00009 -0.00036 -0.00033 -0.00069 2.09039 A12 2.09352 0.00006 0.00020 0.00045 0.00065 2.09417 A13 2.09855 0.00003 0.00016 -0.00011 0.00005 2.09860 A14 2.09352 0.00006 0.00020 0.00045 0.00065 2.09417 A15 2.09108 -0.00009 -0.00036 -0.00033 -0.00069 2.09039 A16 2.09003 -0.00006 -0.00030 0.00028 -0.00002 2.09000 A17 2.09424 0.00011 0.00068 0.00033 0.00101 2.09525 A18 2.09892 -0.00005 -0.00038 -0.00061 -0.00099 2.09793 A19 1.98407 0.00001 -0.00029 -0.00058 -0.00087 1.98320 A20 1.81792 -0.00018 -0.00048 0.00157 0.00104 1.81896 A21 1.99508 0.00007 0.00097 -0.00075 0.00023 1.99531 A22 1.86946 -0.00012 -0.00150 -0.00173 -0.00323 1.86623 A23 1.90586 0.00017 0.00089 0.00267 0.00355 1.90941 A24 1.88266 0.00002 0.00018 -0.00147 -0.00127 1.88139 A25 1.98407 0.00001 -0.00029 -0.00058 -0.00087 1.98320 A26 1.81792 -0.00018 -0.00048 0.00157 0.00104 1.81896 A27 1.99508 0.00007 0.00097 -0.00075 0.00023 1.99531 A28 1.86946 -0.00012 -0.00150 -0.00173 -0.00323 1.86623 A29 1.90586 0.00017 0.00089 0.00267 0.00355 1.90941 A30 1.88266 0.00002 0.00018 -0.00147 -0.00127 1.88139 A31 1.63919 0.00031 -0.00006 0.00394 0.00383 1.64302 A32 1.89543 -0.00001 0.00020 0.00074 0.00095 1.89637 A33 1.93499 -0.00011 -0.00009 -0.00198 -0.00205 1.93294 A34 1.89543 -0.00001 0.00020 0.00074 0.00095 1.89637 A35 1.93499 -0.00011 -0.00009 -0.00198 -0.00205 1.93294 A36 2.10627 0.00001 -0.00013 -0.00039 -0.00053 2.10574 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13327 0.00000 0.00050 -0.00064 -0.00014 -3.13340 D3 3.13327 0.00000 -0.00050 0.00064 0.00014 3.13340 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01094 0.00000 -0.00030 0.00060 0.00030 -0.01064 D6 3.12842 0.00000 -0.00014 0.00057 0.00043 3.12885 D7 3.13982 0.00000 0.00026 -0.00012 0.00014 3.13996 D8 -0.00400 0.00000 0.00042 -0.00015 0.00027 -0.00373 D9 1.71763 -0.00018 -0.00561 0.01139 0.00577 1.72340 D10 -0.31098 0.00007 -0.00336 0.01280 0.00943 -0.30155 D11 -2.36112 0.00013 -0.00378 0.01396 0.01019 -2.35093 D12 -1.43274 -0.00018 -0.00614 0.01207 0.00592 -1.42682 D13 2.82183 0.00006 -0.00390 0.01348 0.00958 2.83142 D14 0.77169 0.00012 -0.00431 0.01464 0.01034 0.78203 D15 0.01094 0.00000 0.00030 -0.00060 -0.00030 0.01064 D16 -3.12842 0.00000 0.00014 -0.00057 -0.00043 -3.12885 D17 -3.13982 0.00000 -0.00026 0.00012 -0.00014 -3.13996 D18 0.00400 0.00000 -0.00042 0.00015 -0.00027 0.00373 D19 -1.71763 0.00018 0.00561 -0.01139 -0.00577 -1.72340 D20 0.31098 -0.00007 0.00336 -0.01280 -0.00943 0.30155 D21 2.36112 -0.00013 0.00378 -0.01396 -0.01019 2.35093 D22 1.43274 0.00018 0.00614 -0.01207 -0.00592 1.42682 D23 -2.82183 -0.00006 0.00390 -0.01348 -0.00958 -2.83142 D24 -0.77169 -0.00012 0.00431 -0.01464 -0.01034 -0.78203 D25 -0.01097 0.00000 -0.00030 0.00060 0.00030 -0.01067 D26 3.13951 0.00000 -0.00015 0.00012 -0.00003 3.13948 D27 3.12839 0.00000 -0.00014 0.00057 0.00043 3.12882 D28 -0.00431 0.00000 0.00002 0.00008 0.00010 -0.00421 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13269 0.00000 0.00016 -0.00048 -0.00033 -3.13302 D31 3.13269 0.00000 -0.00016 0.00048 0.00033 3.13302 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.01097 0.00000 0.00030 -0.00060 -0.00030 0.01067 D34 -3.12839 0.00000 0.00014 -0.00057 -0.00043 -3.12882 D35 -3.13951 0.00000 0.00015 -0.00012 0.00003 -3.13948 D36 0.00431 0.00000 -0.00002 -0.00008 -0.00010 0.00421 D37 0.41762 -0.00002 0.00481 -0.01711 -0.01230 0.40532 D38 -1.52185 -0.00013 0.00457 -0.01958 -0.01500 -1.53685 D39 2.40890 -0.00003 0.00466 -0.01800 -0.01335 2.39555 D40 -1.68958 0.00011 0.00611 -0.01641 -0.01030 -1.69987 D41 2.65414 0.00001 0.00588 -0.01888 -0.01300 2.64114 D42 0.30170 0.00011 0.00596 -0.01730 -0.01134 0.29036 D43 2.54398 -0.00003 0.00576 -0.01787 -0.01211 2.53187 D44 0.60451 -0.00014 0.00553 -0.02034 -0.01481 0.58970 D45 -1.74793 -0.00004 0.00561 -0.01876 -0.01315 -1.76108 D46 -0.41762 0.00002 -0.00481 0.01711 0.01230 -0.40532 D47 1.52185 0.00013 -0.00457 0.01958 0.01500 1.53685 D48 -2.40890 0.00003 -0.00466 0.01800 0.01335 -2.39555 D49 1.68958 -0.00011 -0.00611 0.01641 0.01030 1.69987 D50 -2.65414 -0.00001 -0.00588 0.01888 0.01300 -2.64114 D51 -0.30170 -0.00011 -0.00596 0.01730 0.01134 -0.29036 D52 -2.54398 0.00003 -0.00576 0.01787 0.01211 -2.53187 D53 -0.60451 0.00014 -0.00553 0.02034 0.01481 -0.58970 D54 1.74793 0.00004 -0.00561 0.01876 0.01315 1.76108 Item Value Threshold Converged? Maximum Force 0.001602 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.042216 0.001800 NO RMS Displacement 0.008089 0.001200 NO Predicted change in Energy=-1.247602D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759647 0.703202 -0.169638 2 6 0 -0.759601 -0.703202 -0.169845 3 6 0 -1.968136 -1.401366 -0.146501 4 6 0 -3.173216 -0.698872 -0.135907 5 6 0 -3.173261 0.698705 -0.135701 6 6 0 -1.968227 1.401281 -0.146088 7 6 0 0.603415 1.346791 -0.184822 8 6 0 0.603503 -1.346697 -0.185218 9 1 0 -1.968681 -2.488126 -0.134660 10 1 0 -4.113918 -1.241827 -0.119729 11 1 0 -4.113998 1.241594 -0.119364 12 1 0 -1.968843 2.488037 -0.133927 13 1 0 0.924103 1.672267 -1.180118 14 1 0 0.924212 -1.671859 -1.180611 15 16 0 1.744732 0.000008 0.331776 16 8 0 1.838224 -0.000205 1.798791 17 8 0 2.958559 0.000169 -0.496124 18 1 0 0.719382 2.172678 0.522263 19 1 0 0.719524 -2.172785 0.521623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406404 0.000000 3 C 2.426971 1.395900 0.000000 4 C 2.791463 2.413858 1.394929 0.000000 5 C 2.413858 2.791463 2.421310 1.397578 0.000000 6 C 1.395900 2.426971 2.802646 2.421310 1.394929 7 C 1.507440 2.461809 3.763869 4.295355 3.832194 8 C 2.461809 1.507440 2.572511 3.832194 4.295355 9 H 3.412853 2.156170 1.086825 2.156927 3.406891 10 H 3.877726 3.397656 2.151871 1.086269 2.156561 11 H 3.397656 3.877726 3.404511 2.156561 1.086269 12 H 2.156170 3.412853 3.889423 3.406891 2.156927 13 H 2.189788 3.081941 4.345185 4.847752 4.339012 14 H 3.081941 2.189788 3.083541 4.339012 4.847752 15 S 2.649115 2.649115 3.997247 4.989326 4.989326 16 O 3.334430 3.334430 4.498421 5.417169 5.417169 17 O 3.798145 3.798145 5.134089 6.181997 6.181997 18 H 2.196728 3.307127 4.521481 4.881732 4.214046 19 H 3.307127 2.196728 2.874890 4.214046 4.881732 6 7 8 9 10 6 C 0.000000 7 C 2.572511 0.000000 8 C 3.763869 2.693488 0.000000 9 H 3.889423 4.617876 2.814524 0.000000 10 H 3.404511 5.381301 4.719040 2.481032 0.000000 11 H 2.151871 4.719040 5.381301 4.302724 2.483421 12 H 1.086825 2.814524 4.617876 4.976163 4.302724 13 H 3.083541 1.095167 3.194801 5.173978 5.915912 14 H 4.345185 3.194801 1.095167 3.182630 5.166541 15 S 3.997247 1.839375 1.839375 4.494197 6.005812 16 O 4.498421 2.697011 2.697011 4.941711 6.375761 17 O 5.134089 2.730752 2.730752 5.531724 7.190560 18 H 2.874890 1.093392 3.591652 5.420363 5.952461 19 H 4.521481 3.591652 1.093392 2.785066 4.963887 11 12 13 14 15 11 H 0.000000 12 H 2.481032 0.000000 13 H 5.166541 3.182630 0.000000 14 H 5.915912 5.173978 3.344126 0.000000 15 S 6.005812 4.494197 2.399105 2.399105 0.000000 16 O 6.375761 4.941711 3.536478 3.536478 1.469991 17 O 7.190560 5.531724 2.720803 2.720803 1.469285 18 H 4.963887 2.785066 1.786175 4.209775 2.410005 19 H 5.952461 5.420363 4.209775 1.786175 2.410005 16 17 18 19 16 O 0.000000 17 O 2.553779 0.000000 18 H 2.757309 3.281893 0.000000 19 H 2.757309 3.281893 4.345464 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172035 0.709954 0.703202 2 6 0 0.172035 0.709954 -0.703202 3 6 0 0.030037 1.910370 -1.401323 4 6 0 -0.098722 3.108574 -0.698789 5 6 0 -0.098722 3.108574 0.698789 6 6 0 0.030037 1.910370 1.401323 7 6 0 0.321075 -0.645042 1.346744 8 6 0 0.321075 -0.645042 -1.346744 9 1 0 0.018037 1.909770 -2.488082 10 1 0 -0.207267 4.043152 -1.241711 11 1 0 -0.207267 4.043152 1.241711 12 1 0 0.018037 1.909770 2.488082 13 1 0 1.343098 -0.866462 1.672063 14 1 0 1.343098 -0.866462 -1.672063 15 16 0 -0.081167 -1.831543 0.000000 16 8 0 -1.531914 -2.068624 0.000000 17 8 0 0.861914 -2.958217 0.000000 18 1 0 -0.371083 -0.829890 2.172732 19 1 0 -0.371083 -0.829890 -2.172732 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5016043 0.6675191 0.5980517 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 710.4550004501 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 2.91D-04 NBF= 104 81 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 104 81 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000742 Ang= -0.09 deg. Initial guess 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') (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') (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') (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") (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") (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") ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=222218619. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.245929922 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000289737 -0.000043983 0.000089470 2 6 0.000289734 0.000043976 0.000089483 3 6 0.000070489 -0.000074111 -0.000011099 4 6 -0.000083997 0.000102670 -0.000005644 5 6 -0.000083990 -0.000102674 -0.000005675 6 6 0.000070485 0.000074119 -0.000011078 7 6 -0.000265591 0.000146461 -0.000208038 8 6 -0.000265582 -0.000146417 -0.000208081 9 1 0.000010851 -0.000016635 0.000007223 10 1 -0.000026875 -0.000029047 0.000001189 11 1 -0.000026877 0.000029044 0.000001198 12 1 0.000010850 0.000016633 0.000007228 13 1 -0.000031991 0.000013776 -0.000104019 14 1 -0.000031990 -0.000013747 -0.000104023 15 16 -0.000142359 -0.000000025 0.000140420 16 8 0.000011140 -0.000000044 0.000299732 17 8 0.000301751 0.000000038 -0.000192665 18 1 -0.000047893 0.000039089 0.000107196 19 1 -0.000047891 -0.000039124 0.000107184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301751 RMS 0.000120785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357613 RMS 0.000076335 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.07D-05 DEPred=-1.25D-05 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 6.35D-02 DXNew= 1.2000D+00 1.9049D-01 Trust test= 8.56D-01 RLast= 6.35D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.01230 0.01446 0.01625 0.02083 Eigenvalues --- 0.02100 0.02104 0.02121 0.02135 0.02144 Eigenvalues --- 0.03382 0.05254 0.05349 0.06492 0.06874 Eigenvalues --- 0.07484 0.07945 0.08013 0.08232 0.10105 Eigenvalues --- 0.10670 0.12645 0.15068 0.15999 0.16000 Eigenvalues --- 0.16041 0.19033 0.21999 0.22793 0.23585 Eigenvalues --- 0.24618 0.25772 0.26952 0.31867 0.32585 Eigenvalues --- 0.32602 0.32617 0.32808 0.33731 0.34878 Eigenvalues --- 0.34996 0.35011 0.35052 0.39141 0.41734 Eigenvalues --- 0.42959 0.45426 0.46112 0.48206 0.80623 Eigenvalues --- 0.97569 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.13499885D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90185 0.25040 -0.28111 0.12886 Iteration 1 RMS(Cart)= 0.00318803 RMS(Int)= 0.00000591 Iteration 2 RMS(Cart)= 0.00000695 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 ClnCor: largest displacement from symmetrization is 9.04D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65772 -0.00001 -0.00027 0.00017 -0.00010 2.65761 R2 2.63787 0.00005 0.00032 -0.00016 0.00016 2.63803 R3 2.84865 -0.00024 -0.00067 -0.00003 -0.00070 2.84794 R4 2.63787 0.00005 0.00032 -0.00016 0.00016 2.63803 R5 2.84865 -0.00024 -0.00067 -0.00003 -0.00070 2.84794 R6 2.63603 0.00012 -0.00012 0.00030 0.00018 2.63621 R7 2.05380 0.00002 0.00004 0.00000 0.00004 2.05384 R8 2.64104 -0.00002 0.00029 -0.00025 0.00004 2.64108 R9 2.05275 0.00004 0.00005 0.00004 0.00009 2.05284 R10 2.63603 0.00012 -0.00012 0.00030 0.00018 2.63621 R11 2.05275 0.00004 0.00005 0.00004 0.00009 2.05284 R12 2.05380 0.00002 0.00004 0.00000 0.00004 2.05384 R13 2.06957 0.00009 0.00010 0.00009 0.00019 2.06976 R14 3.47592 0.00024 0.00169 -0.00003 0.00166 3.47758 R15 2.06621 0.00009 0.00008 0.00010 0.00018 2.06639 R16 2.06957 0.00009 0.00010 0.00009 0.00019 2.06976 R17 3.47592 0.00024 0.00169 -0.00003 0.00166 3.47758 R18 2.06621 0.00009 0.00008 0.00010 0.00018 2.06639 R19 2.77788 0.00030 0.00024 0.00017 0.00041 2.77829 R20 2.77655 0.00036 0.00020 0.00026 0.00047 2.77701 A1 2.09454 0.00000 0.00001 -0.00002 -0.00001 2.09452 A2 2.01187 0.00011 0.00032 -0.00010 0.00022 2.01209 A3 2.17675 -0.00010 -0.00033 0.00013 -0.00020 2.17655 A4 2.09454 0.00000 0.00001 -0.00002 -0.00001 2.09452 A5 2.01187 0.00011 0.00032 -0.00010 0.00022 2.01209 A6 2.17675 -0.00010 -0.00033 0.00013 -0.00020 2.17655 A7 2.09000 0.00002 0.00001 0.00005 0.00006 2.09006 A8 2.09525 -0.00002 -0.00025 0.00008 -0.00018 2.09507 A9 2.09793 0.00000 0.00025 -0.00013 0.00011 2.09805 A10 2.09860 -0.00002 -0.00002 -0.00003 -0.00005 2.09855 A11 2.09039 0.00000 0.00008 -0.00009 -0.00002 2.09037 A12 2.09417 0.00002 -0.00006 0.00013 0.00006 2.09423 A13 2.09860 -0.00002 -0.00002 -0.00003 -0.00005 2.09855 A14 2.09417 0.00002 -0.00006 0.00013 0.00006 2.09423 A15 2.09039 0.00000 0.00008 -0.00009 -0.00002 2.09037 A16 2.09000 0.00002 0.00001 0.00005 0.00006 2.09006 A17 2.09525 -0.00002 -0.00025 0.00008 -0.00018 2.09507 A18 2.09793 0.00000 0.00025 -0.00013 0.00011 2.09805 A19 1.98320 0.00001 0.00019 -0.00004 0.00014 1.98334 A20 1.81896 -0.00012 -0.00134 -0.00001 -0.00134 1.81762 A21 1.99531 -0.00002 0.00031 -0.00052 -0.00020 1.99511 A22 1.86623 0.00008 0.00000 0.00028 0.00027 1.86650 A23 1.90941 0.00001 0.00101 -0.00003 0.00098 1.91039 A24 1.88139 0.00003 -0.00037 0.00042 0.00005 1.88144 A25 1.98320 0.00001 0.00019 -0.00004 0.00014 1.98334 A26 1.81896 -0.00012 -0.00134 -0.00001 -0.00134 1.81762 A27 1.99531 -0.00002 0.00031 -0.00052 -0.00020 1.99511 A28 1.86623 0.00008 0.00000 0.00028 0.00027 1.86650 A29 1.90941 0.00001 0.00101 -0.00003 0.00098 1.91039 A30 1.88139 0.00003 -0.00037 0.00042 0.00005 1.88144 A31 1.64302 0.00000 -0.00071 -0.00014 -0.00086 1.64216 A32 1.89637 0.00001 -0.00013 0.00001 -0.00012 1.89626 A33 1.93294 0.00000 0.00028 0.00016 0.00044 1.93338 A34 1.89637 0.00001 -0.00013 0.00001 -0.00012 1.89626 A35 1.93294 0.00000 0.00028 0.00016 0.00044 1.93338 A36 2.10574 0.00000 0.00019 -0.00019 0.00000 2.10574 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13340 -0.00001 -0.00028 0.00008 -0.00019 -3.13360 D3 3.13340 0.00001 0.00028 -0.00008 0.00019 3.13360 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01064 0.00000 -0.00017 0.00001 -0.00016 -0.01080 D6 3.12885 0.00000 -0.00012 -0.00010 -0.00022 3.12864 D7 3.13996 -0.00001 -0.00047 0.00010 -0.00038 3.13959 D8 -0.00373 -0.00001 -0.00042 -0.00001 -0.00043 -0.00416 D9 1.72340 -0.00001 -0.00409 -0.00014 -0.00423 1.71917 D10 -0.30155 -0.00004 -0.00337 -0.00045 -0.00381 -0.30536 D11 -2.35093 0.00001 -0.00224 -0.00068 -0.00291 -2.35384 D12 -1.42682 0.00001 -0.00380 -0.00022 -0.00403 -1.43085 D13 2.83142 -0.00003 -0.00308 -0.00053 -0.00360 2.82781 D14 0.78203 0.00002 -0.00195 -0.00076 -0.00270 0.77933 D15 0.01064 0.00000 0.00017 -0.00001 0.00016 0.01080 D16 -3.12885 0.00000 0.00012 0.00010 0.00022 -3.12864 D17 -3.13996 0.00001 0.00047 -0.00010 0.00038 -3.13959 D18 0.00373 0.00001 0.00042 0.00001 0.00043 0.00416 D19 -1.72340 0.00001 0.00409 0.00014 0.00423 -1.71917 D20 0.30155 0.00004 0.00337 0.00045 0.00381 0.30536 D21 2.35093 -0.00001 0.00224 0.00068 0.00291 2.35384 D22 1.42682 -0.00001 0.00380 0.00022 0.00403 1.43085 D23 -2.83142 0.00003 0.00308 0.00053 0.00360 -2.82781 D24 -0.78203 -0.00002 0.00195 0.00076 0.00270 -0.77933 D25 -0.01067 0.00000 -0.00017 0.00001 -0.00016 -0.01083 D26 3.13948 0.00000 -0.00006 0.00001 -0.00005 3.13943 D27 3.12882 0.00000 -0.00012 -0.00010 -0.00022 3.12861 D28 -0.00421 0.00000 -0.00001 -0.00010 -0.00011 -0.00432 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13302 0.00000 0.00011 0.00000 0.00011 -3.13291 D31 3.13302 0.00000 -0.00011 0.00000 -0.00011 3.13291 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.01067 0.00000 0.00017 -0.00001 0.00016 0.01083 D34 -3.12882 0.00000 0.00012 0.00010 0.00022 -3.12861 D35 -3.13948 0.00000 0.00006 -0.00001 0.00005 -3.13943 D36 0.00421 0.00000 0.00001 0.00010 0.00011 0.00432 D37 0.40532 0.00003 0.00441 0.00060 0.00502 0.41034 D38 -1.53685 0.00003 0.00485 0.00065 0.00550 -1.53135 D39 2.39555 0.00003 0.00447 0.00075 0.00523 2.40078 D40 -1.69987 0.00004 0.00487 0.00053 0.00540 -1.69447 D41 2.64114 0.00003 0.00532 0.00057 0.00589 2.64703 D42 0.29036 0.00003 0.00494 0.00068 0.00561 0.29597 D43 2.53187 -0.00004 0.00388 0.00021 0.00409 2.53595 D44 0.58970 -0.00004 0.00433 0.00025 0.00457 0.59427 D45 -1.76108 -0.00004 0.00394 0.00036 0.00430 -1.75679 D46 -0.40532 -0.00003 -0.00441 -0.00060 -0.00502 -0.41034 D47 1.53685 -0.00003 -0.00485 -0.00065 -0.00550 1.53135 D48 -2.39555 -0.00003 -0.00447 -0.00075 -0.00523 -2.40078 D49 1.69987 -0.00004 -0.00487 -0.00053 -0.00540 1.69447 D50 -2.64114 -0.00003 -0.00532 -0.00057 -0.00589 -2.64703 D51 -0.29036 -0.00003 -0.00494 -0.00068 -0.00561 -0.29597 D52 -2.53187 0.00004 -0.00388 -0.00021 -0.00409 -2.53595 D53 -0.58970 0.00004 -0.00433 -0.00025 -0.00457 -0.59427 D54 1.76108 0.00004 -0.00394 -0.00036 -0.00430 1.75679 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.015518 0.001800 NO RMS Displacement 0.003190 0.001200 NO Predicted change in Energy=-1.640600D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759076 0.703175 -0.170589 2 6 0 -0.759030 -0.703174 -0.170796 3 6 0 -1.967621 -1.401364 -0.146043 4 6 0 -3.172805 -0.698882 -0.134237 5 6 0 -3.172850 0.698715 -0.134031 6 6 0 -1.967712 1.401279 -0.145630 7 6 0 0.603488 1.346900 -0.187620 8 6 0 0.603576 -1.346805 -0.188016 9 1 0 -1.967973 -2.488141 -0.134001 10 1 0 -4.113495 -1.241920 -0.117013 11 1 0 -4.113576 1.241687 -0.116647 12 1 0 -1.968135 2.488053 -0.133268 13 1 0 0.924699 1.668732 -1.184043 14 1 0 0.924808 -1.668323 -1.184534 15 16 0 1.743640 0.000007 0.334374 16 8 0 1.830201 -0.000206 1.802031 17 8 0 2.961577 0.000168 -0.487912 18 1 0 0.719132 2.174715 0.517407 19 1 0 0.719274 -2.174821 0.516767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406349 0.000000 3 C 2.426987 1.395985 0.000000 4 C 2.791626 2.414055 1.395023 0.000000 5 C 2.414055 2.791626 2.421375 1.397597 0.000000 6 C 1.395985 2.426987 2.802643 2.421375 1.395023 7 C 1.507067 2.461614 3.763679 4.295167 3.831938 8 C 2.461614 1.507067 2.572118 3.831938 4.295167 9 H 3.412810 2.156155 1.086844 2.157097 3.407020 10 H 3.877937 3.397878 2.151985 1.086317 2.156657 11 H 3.397878 3.877937 3.404659 2.156657 1.086317 12 H 2.156155 3.412810 3.889438 3.407020 2.157097 13 H 2.189632 3.080187 4.343782 4.847394 4.339743 14 H 3.080187 2.189632 3.084781 4.339743 4.847394 15 S 2.648210 2.648210 3.996010 4.987933 4.987933 16 O 3.330214 3.330214 4.492403 5.409931 5.409931 17 O 3.799759 3.799759 5.135967 6.184205 6.184205 18 H 2.196331 3.307693 4.521852 4.881534 4.213131 19 H 3.307693 2.196331 2.873492 4.213131 4.881534 6 7 8 9 10 6 C 0.000000 7 C 2.572118 0.000000 8 C 3.763679 2.693705 0.000000 9 H 3.889438 4.617665 2.813970 0.000000 10 H 3.404659 5.381162 4.718771 2.481254 0.000000 11 H 2.151985 4.718771 5.381162 4.302968 2.483607 12 H 1.086844 2.813970 4.617665 4.976194 4.302968 13 H 3.084781 1.095268 3.191967 5.172015 5.915560 14 H 4.343782 3.191967 1.095268 3.184949 5.167776 15 S 3.996010 1.840256 1.840256 4.492920 6.004345 16 O 4.492403 2.697819 2.697819 4.936007 6.368053 17 O 5.135967 2.732114 2.732114 5.533299 7.192843 18 H 2.873492 1.093487 3.593339 5.420987 5.952325 19 H 4.521852 3.593339 1.093487 2.782618 4.962624 11 12 13 14 15 11 H 0.000000 12 H 2.481254 0.000000 13 H 5.167776 3.184949 0.000000 14 H 5.915560 5.172015 3.337055 0.000000 15 S 6.004345 4.492920 2.400187 2.400187 0.000000 16 O 6.368053 4.936007 3.538633 3.538633 1.470207 17 O 7.192843 5.533299 2.723523 2.723523 1.469533 18 H 4.962624 2.782618 1.786955 4.208070 2.410907 19 H 5.952325 5.420987 4.208070 1.786955 2.410907 16 17 18 19 16 O 0.000000 17 O 2.554183 0.000000 18 H 2.759531 3.281445 0.000000 19 H 2.759531 3.281445 4.349536 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174057 0.709235 0.703174 2 6 0 0.174057 0.709235 -0.703174 3 6 0 0.030341 1.909531 -1.401321 4 6 0 -0.099946 3.107686 -0.698799 5 6 0 -0.099946 3.107686 0.698799 6 6 0 0.030341 1.909531 1.401321 7 6 0 0.325238 -0.645045 1.346853 8 6 0 0.325238 -0.645045 -1.346853 9 1 0 0.018160 1.908715 -2.488097 10 1 0 -0.209773 4.042121 -1.241804 11 1 0 -0.209773 4.042121 1.241804 12 1 0 0.018160 1.908715 2.488097 13 1 0 1.348490 -0.866609 1.668528 14 1 0 1.348490 -0.866609 -1.668528 15 16 0 -0.082181 -1.831022 0.000000 16 8 0 -1.534188 -2.061644 0.000000 17 8 0 0.856010 -2.962093 0.000000 18 1 0 -0.364856 -0.829548 2.174768 19 1 0 -0.364856 -0.829548 -2.174768 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5008049 0.6678278 0.5983439 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 710.4572480204 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 2.91D-04 NBF= 104 81 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 104 81 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000283 Ang= 0.03 deg. Initial guess 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') (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') (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') (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") (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") (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") Keep R1 ints in memory in symmetry-blocked form, NReq=222218619. 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(RB3LYP) = -858.245931767 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000005418 0.000036983 0.000003238 2 6 0.000005420 -0.000036984 0.000003227 3 6 0.000056535 -0.000001756 0.000000277 4 6 -0.000033721 0.000064620 0.000001478 5 6 -0.000033717 -0.000064623 0.000001459 6 6 0.000056535 0.000001759 0.000000277 7 6 -0.000013129 -0.000043645 -0.000010418 8 6 -0.000013131 0.000043647 -0.000010405 9 1 -0.000004097 -0.000002039 0.000000523 10 1 0.000000477 -0.000009313 0.000000127 11 1 0.000000476 0.000009313 0.000000129 12 1 -0.000004098 0.000002038 0.000000523 13 1 -0.000003371 0.000015968 -0.000010586 14 1 -0.000003370 -0.000015966 -0.000010591 15 16 -0.000041369 -0.000000005 0.000024090 16 8 -0.000001595 -0.000000005 0.000030475 17 8 0.000049026 0.000000007 -0.000039804 18 1 -0.000011144 0.000014125 0.000007992 19 1 -0.000011144 -0.000014128 0.000007988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064623 RMS 0.000024125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062679 RMS 0.000011533 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -1.85D-06 DEPred=-1.64D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 1.2000D+00 7.5815D-02 Trust test= 1.12D+00 RLast= 2.53D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.01231 0.01450 0.01625 0.02083 Eigenvalues --- 0.02100 0.02104 0.02121 0.02135 0.02145 Eigenvalues --- 0.03386 0.05169 0.05484 0.06497 0.06879 Eigenvalues --- 0.07474 0.07933 0.08027 0.08222 0.10117 Eigenvalues --- 0.10659 0.12633 0.15063 0.15999 0.16000 Eigenvalues --- 0.16007 0.17862 0.21999 0.22783 0.23572 Eigenvalues --- 0.24618 0.25913 0.26942 0.31860 0.32586 Eigenvalues --- 0.32602 0.32617 0.32814 0.33571 0.34878 Eigenvalues --- 0.34996 0.34996 0.35028 0.38826 0.41210 Eigenvalues --- 0.41734 0.45479 0.46112 0.47579 0.78338 Eigenvalues --- 0.97558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.33908029D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29529 -0.26070 -0.08478 0.08686 -0.03667 Iteration 1 RMS(Cart)= 0.00007617 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000074 ClnCor: largest displacement from symmetrization is 4.93D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65761 0.00001 0.00004 0.00000 0.00004 2.65765 R2 2.63803 -0.00002 -0.00004 -0.00005 -0.00008 2.63795 R3 2.84794 -0.00003 -0.00003 -0.00006 -0.00009 2.84786 R4 2.63803 -0.00002 -0.00004 -0.00005 -0.00008 2.63795 R5 2.84794 -0.00003 -0.00003 -0.00006 -0.00009 2.84786 R6 2.63621 0.00004 0.00009 0.00002 0.00010 2.63632 R7 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 R8 2.64108 -0.00004 -0.00007 -0.00004 -0.00011 2.64096 R9 2.05284 0.00000 0.00001 0.00000 0.00001 2.05285 R10 2.63621 0.00004 0.00009 0.00002 0.00010 2.63632 R11 2.05284 0.00000 0.00001 0.00000 0.00001 2.05285 R12 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 R13 2.06976 0.00001 0.00003 0.00001 0.00004 2.06979 R14 3.47758 0.00001 0.00003 -0.00003 0.00000 3.47758 R15 2.06639 0.00001 0.00004 0.00001 0.00004 2.06644 R16 2.06976 0.00001 0.00003 0.00001 0.00004 2.06979 R17 3.47758 0.00001 0.00003 -0.00003 0.00000 3.47758 R18 2.06639 0.00001 0.00004 0.00001 0.00004 2.06644 R19 2.77829 0.00003 0.00005 0.00000 0.00005 2.77834 R20 2.77701 0.00006 0.00008 0.00001 0.00010 2.77711 A1 2.09452 0.00000 -0.00001 0.00001 0.00000 2.09452 A2 2.01209 0.00000 0.00000 0.00000 -0.00001 2.01208 A3 2.17655 0.00000 0.00001 0.00000 0.00001 2.17656 A4 2.09452 0.00000 -0.00001 0.00001 0.00000 2.09452 A5 2.01209 0.00000 0.00000 0.00000 -0.00001 2.01208 A6 2.17655 0.00000 0.00001 0.00000 0.00001 2.17656 A7 2.09006 0.00000 0.00002 -0.00001 0.00001 2.09008 A8 2.09507 0.00000 0.00001 0.00003 0.00004 2.09511 A9 2.09805 -0.00001 -0.00004 -0.00002 -0.00005 2.09799 A10 2.09855 0.00000 -0.00001 0.00000 -0.00001 2.09854 A11 2.09037 -0.00001 -0.00002 -0.00005 -0.00007 2.09030 A12 2.09423 0.00001 0.00004 0.00005 0.00009 2.09432 A13 2.09855 0.00000 -0.00001 0.00000 -0.00001 2.09854 A14 2.09423 0.00001 0.00004 0.00005 0.00009 2.09432 A15 2.09037 -0.00001 -0.00002 -0.00005 -0.00007 2.09030 A16 2.09006 0.00000 0.00002 -0.00001 0.00001 2.09008 A17 2.09507 0.00000 0.00001 0.00003 0.00004 2.09511 A18 2.09805 -0.00001 -0.00004 -0.00002 -0.00005 2.09799 A19 1.98334 0.00000 -0.00001 0.00003 0.00002 1.98336 A20 1.81762 0.00000 0.00001 0.00001 0.00002 1.81764 A21 1.99511 -0.00001 -0.00017 0.00000 -0.00017 1.99494 A22 1.86650 0.00001 0.00009 0.00006 0.00015 1.86666 A23 1.91039 0.00000 0.00000 -0.00004 -0.00004 1.91034 A24 1.88144 0.00001 0.00011 -0.00006 0.00005 1.88149 A25 1.98334 0.00000 -0.00001 0.00003 0.00002 1.98336 A26 1.81762 0.00000 0.00001 0.00001 0.00002 1.81764 A27 1.99511 -0.00001 -0.00017 0.00000 -0.00017 1.99494 A28 1.86650 0.00001 0.00009 0.00006 0.00015 1.86666 A29 1.91039 0.00000 0.00000 -0.00004 -0.00004 1.91034 A30 1.88144 0.00001 0.00011 -0.00006 0.00005 1.88149 A31 1.64216 -0.00001 -0.00002 -0.00001 -0.00003 1.64213 A32 1.89626 0.00000 0.00001 0.00000 0.00000 1.89626 A33 1.93338 0.00000 0.00004 -0.00006 -0.00002 1.93336 A34 1.89626 0.00000 0.00001 0.00000 0.00000 1.89626 A35 1.93338 0.00000 0.00004 -0.00006 -0.00002 1.93336 A36 2.10574 0.00000 -0.00005 0.00010 0.00005 2.10579 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13360 0.00000 0.00001 0.00006 0.00007 -3.13353 D3 3.13360 0.00000 -0.00001 -0.00006 -0.00007 3.13353 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01080 0.00000 0.00001 -0.00003 -0.00002 -0.01082 D6 3.12864 0.00000 -0.00002 0.00000 -0.00002 3.12861 D7 3.13959 0.00000 0.00002 0.00003 0.00005 3.13964 D8 -0.00416 0.00000 -0.00001 0.00006 0.00005 -0.00411 D9 1.71917 0.00001 0.00009 0.00009 0.00018 1.71935 D10 -0.30536 0.00000 -0.00002 0.00000 -0.00002 -0.30538 D11 -2.35384 -0.00001 -0.00007 0.00007 0.00000 -2.35384 D12 -1.43085 0.00001 0.00008 0.00003 0.00011 -1.43074 D13 2.82781 0.00000 -0.00003 -0.00006 -0.00009 2.82772 D14 0.77933 -0.00001 -0.00008 0.00001 -0.00007 0.77926 D15 0.01080 0.00000 -0.00001 0.00003 0.00002 0.01082 D16 -3.12864 0.00000 0.00002 0.00000 0.00002 -3.12861 D17 -3.13959 0.00000 -0.00002 -0.00003 -0.00005 -3.13964 D18 0.00416 0.00000 0.00001 -0.00006 -0.00005 0.00411 D19 -1.71917 -0.00001 -0.00009 -0.00009 -0.00018 -1.71935 D20 0.30536 0.00000 0.00002 0.00000 0.00002 0.30538 D21 2.35384 0.00001 0.00007 -0.00007 0.00000 2.35384 D22 1.43085 -0.00001 -0.00008 -0.00003 -0.00011 1.43074 D23 -2.82781 0.00000 0.00003 0.00006 0.00009 -2.82772 D24 -0.77933 0.00001 0.00008 -0.00001 0.00007 -0.77926 D25 -0.01083 0.00000 0.00001 -0.00003 -0.00002 -0.01085 D26 3.13943 0.00000 0.00001 -0.00002 -0.00002 3.13941 D27 3.12861 0.00000 -0.00002 0.00000 -0.00002 3.12858 D28 -0.00432 0.00000 -0.00003 0.00001 -0.00002 -0.00435 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13291 0.00000 -0.00001 0.00001 0.00000 -3.13291 D31 3.13291 0.00000 0.00001 -0.00001 0.00000 3.13291 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.01083 0.00000 -0.00001 0.00003 0.00002 0.01085 D34 -3.12861 0.00000 0.00002 0.00000 0.00002 -3.12858 D35 -3.13943 0.00000 -0.00001 0.00002 0.00002 -3.13941 D36 0.00432 0.00000 0.00003 -0.00001 0.00002 0.00435 D37 0.41034 0.00000 0.00003 0.00000 0.00002 0.41036 D38 -1.53135 0.00001 0.00003 0.00001 0.00003 -1.53132 D39 2.40078 0.00000 0.00007 -0.00008 -0.00002 2.40076 D40 -1.69447 0.00000 -0.00001 -0.00007 -0.00008 -1.69456 D41 2.64703 0.00000 -0.00001 -0.00006 -0.00007 2.64695 D42 0.29597 0.00000 0.00003 -0.00015 -0.00012 0.29585 D43 2.53595 0.00000 -0.00012 -0.00003 -0.00014 2.53581 D44 0.59427 0.00000 -0.00011 -0.00002 -0.00013 0.59414 D45 -1.75679 -0.00001 -0.00007 -0.00011 -0.00018 -1.75697 D46 -0.41034 0.00000 -0.00003 0.00000 -0.00002 -0.41036 D47 1.53135 -0.00001 -0.00003 -0.00001 -0.00003 1.53132 D48 -2.40078 0.00000 -0.00007 0.00008 0.00002 -2.40076 D49 1.69447 0.00000 0.00001 0.00007 0.00008 1.69456 D50 -2.64703 0.00000 0.00001 0.00006 0.00007 -2.64695 D51 -0.29597 0.00000 -0.00003 0.00015 0.00012 -0.29585 D52 -2.53595 0.00000 0.00012 0.00003 0.00014 -2.53581 D53 -0.59427 0.00000 0.00011 0.00002 0.00013 -0.59414 D54 1.75679 0.00001 0.00007 0.00011 0.00018 1.75697 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000340 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-2.131794D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 -DE/DX = 0.0 ! ! R2 R(1,6) 1.396 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5071 -DE/DX = 0.0 ! ! R4 R(2,3) 1.396 -DE/DX = 0.0 ! ! R5 R(2,8) 1.5071 -DE/DX = 0.0 ! ! R6 R(3,4) 1.395 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0868 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3976 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.395 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0863 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0868 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0953 -DE/DX = 0.0 ! ! R14 R(7,15) 1.8403 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0935 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0953 -DE/DX = 0.0 ! ! R17 R(8,15) 1.8403 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0935 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4702 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4695 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.0073 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.2841 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.7069 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0073 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.2841 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.7069 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.7518 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0389 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.2092 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2379 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.7695 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9906 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2379 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9906 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.7695 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7518 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0389 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.2092 -DE/DX = 0.0 ! ! A19 A(1,7,13) 113.6371 -DE/DX = 0.0 ! ! A20 A(1,7,15) 104.142 -DE/DX = 0.0 ! ! A21 A(1,7,18) 114.3111 -DE/DX = 0.0 ! ! A22 A(13,7,15) 106.9428 -DE/DX = 0.0 ! ! A23 A(13,7,18) 109.457 -DE/DX = 0.0 ! ! A24 A(15,7,18) 107.7987 -DE/DX = 0.0 ! ! A25 A(2,8,14) 113.6371 -DE/DX = 0.0 ! ! A26 A(2,8,15) 104.142 -DE/DX = 0.0 ! ! A27 A(2,8,19) 114.3111 -DE/DX = 0.0 ! ! A28 A(14,8,15) 106.9428 -DE/DX = 0.0 ! ! A29 A(14,8,19) 109.457 -DE/DX = 0.0 ! ! A30 A(15,8,19) 107.7987 -DE/DX = 0.0 ! ! A31 A(7,15,8) 94.089 -DE/DX = 0.0 ! ! A32 A(7,15,16) 108.6475 -DE/DX = 0.0 ! ! A33 A(7,15,17) 110.7743 -DE/DX = 0.0 ! ! A34 A(8,15,16) 108.6475 -DE/DX = 0.0 ! ! A35 A(8,15,17) 110.7743 -DE/DX = 0.0 ! ! A36 A(16,15,17) 120.6498 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.5419 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.5419 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6188 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.2576 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.8851 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.2386 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 98.501 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -17.4958 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -134.8651 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -81.9816 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 162.0217 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 44.6523 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.6188 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.2576 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -179.8851 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.2386 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -98.501 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 17.4958 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 134.8651 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 81.9816 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -162.0217 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -44.6523 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.6203 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.8761 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.2559 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.2477 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.5025 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.5025 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.6203 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.2559 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.8761 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.2477 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 23.5106 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -87.7399 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 137.5546 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -97.0861 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 151.6635 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 16.958 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 145.2995 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) 34.049 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) -100.6565 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -23.5106 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 87.7399 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -137.5546 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 97.0861 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -151.6635 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -16.958 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -145.2995 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) -34.049 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) 100.6565 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759076 0.703175 -0.170589 2 6 0 -0.759030 -0.703174 -0.170796 3 6 0 -1.967621 -1.401364 -0.146043 4 6 0 -3.172805 -0.698882 -0.134237 5 6 0 -3.172850 0.698715 -0.134031 6 6 0 -1.967712 1.401279 -0.145630 7 6 0 0.603488 1.346900 -0.187620 8 6 0 0.603576 -1.346805 -0.188016 9 1 0 -1.967973 -2.488141 -0.134001 10 1 0 -4.113495 -1.241920 -0.117013 11 1 0 -4.113576 1.241687 -0.116647 12 1 0 -1.968135 2.488053 -0.133268 13 1 0 0.924699 1.668732 -1.184043 14 1 0 0.924808 -1.668323 -1.184534 15 16 0 1.743640 0.000007 0.334374 16 8 0 1.830201 -0.000206 1.802031 17 8 0 2.961577 0.000168 -0.487912 18 1 0 0.719132 2.174715 0.517407 19 1 0 0.719274 -2.174821 0.516767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406349 0.000000 3 C 2.426987 1.395985 0.000000 4 C 2.791626 2.414055 1.395023 0.000000 5 C 2.414055 2.791626 2.421375 1.397597 0.000000 6 C 1.395985 2.426987 2.802643 2.421375 1.395023 7 C 1.507067 2.461614 3.763679 4.295167 3.831938 8 C 2.461614 1.507067 2.572118 3.831938 4.295167 9 H 3.412810 2.156155 1.086844 2.157097 3.407020 10 H 3.877937 3.397878 2.151985 1.086317 2.156657 11 H 3.397878 3.877937 3.404659 2.156657 1.086317 12 H 2.156155 3.412810 3.889438 3.407020 2.157097 13 H 2.189632 3.080187 4.343782 4.847394 4.339743 14 H 3.080187 2.189632 3.084781 4.339743 4.847394 15 S 2.648210 2.648210 3.996010 4.987933 4.987933 16 O 3.330214 3.330214 4.492403 5.409931 5.409931 17 O 3.799759 3.799759 5.135967 6.184205 6.184205 18 H 2.196331 3.307693 4.521852 4.881534 4.213131 19 H 3.307693 2.196331 2.873492 4.213131 4.881534 6 7 8 9 10 6 C 0.000000 7 C 2.572118 0.000000 8 C 3.763679 2.693705 0.000000 9 H 3.889438 4.617665 2.813970 0.000000 10 H 3.404659 5.381162 4.718771 2.481254 0.000000 11 H 2.151985 4.718771 5.381162 4.302968 2.483607 12 H 1.086844 2.813970 4.617665 4.976194 4.302968 13 H 3.084781 1.095268 3.191967 5.172015 5.915560 14 H 4.343782 3.191967 1.095268 3.184949 5.167776 15 S 3.996010 1.840256 1.840256 4.492920 6.004345 16 O 4.492403 2.697819 2.697819 4.936007 6.368053 17 O 5.135967 2.732114 2.732114 5.533299 7.192843 18 H 2.873492 1.093487 3.593339 5.420987 5.952325 19 H 4.521852 3.593339 1.093487 2.782618 4.962624 11 12 13 14 15 11 H 0.000000 12 H 2.481254 0.000000 13 H 5.167776 3.184949 0.000000 14 H 5.915560 5.172015 3.337055 0.000000 15 S 6.004345 4.492920 2.400187 2.400187 0.000000 16 O 6.368053 4.936007 3.538633 3.538633 1.470207 17 O 7.192843 5.533299 2.723523 2.723523 1.469533 18 H 4.962624 2.782618 1.786955 4.208070 2.410907 19 H 5.952325 5.420987 4.208070 1.786955 2.410907 16 17 18 19 16 O 0.000000 17 O 2.554183 0.000000 18 H 2.759531 3.281445 0.000000 19 H 2.759531 3.281445 4.349536 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174057 0.709235 0.703174 2 6 0 0.174057 0.709235 -0.703174 3 6 0 0.030341 1.909531 -1.401321 4 6 0 -0.099946 3.107686 -0.698799 5 6 0 -0.099946 3.107686 0.698799 6 6 0 0.030341 1.909531 1.401321 7 6 0 0.325238 -0.645045 1.346853 8 6 0 0.325238 -0.645045 -1.346853 9 1 0 0.018160 1.908715 -2.488097 10 1 0 -0.209773 4.042121 -1.241804 11 1 0 -0.209773 4.042121 1.241804 12 1 0 0.018160 1.908715 2.488097 13 1 0 1.348490 -0.866609 1.668528 14 1 0 1.348490 -0.866609 -1.668528 15 16 0 -0.082181 -1.831022 0.000000 16 8 0 -1.534188 -2.061644 0.000000 17 8 0 0.856010 -2.962093 0.000000 18 1 0 -0.364856 -0.829548 2.174768 19 1 0 -0.364856 -0.829548 -2.174768 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5008049 0.6678278 0.5983439 ********************************************************************** 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') (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') (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") (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') (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") (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 -- -89.08993 -19.14048 -19.13873 -10.23472 -10.23472 Alpha occ. eigenvalues -- -10.22497 -10.22446 -10.21162 -10.21162 -10.20961 Alpha occ. eigenvalues -- -10.20908 -8.12027 -6.08435 -6.08364 -6.08353 Alpha occ. eigenvalues -- -1.09582 -0.99327 -0.89231 -0.82512 -0.78949 Alpha occ. eigenvalues -- -0.73268 -0.72843 -0.62339 -0.60431 -0.60362 Alpha occ. eigenvalues -- -0.52902 -0.49751 -0.49337 -0.48295 -0.46547 Alpha occ. eigenvalues -- -0.45039 -0.44857 -0.43343 -0.43065 -0.42494 Alpha occ. eigenvalues -- -0.37755 -0.37261 -0.36260 -0.32328 -0.31128 Alpha occ. eigenvalues -- -0.29592 -0.28628 -0.26663 -0.26301 Alpha virt. eigenvalues -- -0.02720 -0.02316 0.05473 0.06562 0.07517 Alpha virt. eigenvalues -- 0.08929 0.09563 0.09974 0.11191 0.11800 Alpha virt. eigenvalues -- 0.13942 0.16595 0.17039 0.17207 0.18821 Alpha virt. eigenvalues -- 0.22573 0.22858 0.29559 0.30120 0.30923 Alpha virt. eigenvalues -- 0.31825 0.36240 0.40716 0.42897 0.47510 Alpha virt. eigenvalues -- 0.47834 0.48745 0.49818 0.50119 0.51487 Alpha virt. eigenvalues -- 0.55203 0.56070 0.56294 0.56929 0.58831 Alpha virt. eigenvalues -- 0.59809 0.60131 0.60506 0.61417 0.62690 Alpha virt. eigenvalues -- 0.66372 0.67041 0.73978 0.74199 0.77658 Alpha virt. eigenvalues -- 0.79269 0.81318 0.81798 0.81931 0.83887 Alpha virt. eigenvalues -- 0.83998 0.85103 0.86189 0.86337 0.88320 Alpha virt. eigenvalues -- 0.90971 0.93413 0.93797 0.94816 0.95282 Alpha virt. eigenvalues -- 0.98666 1.01050 1.03305 1.05499 1.06984 Alpha virt. eigenvalues -- 1.08546 1.12499 1.13938 1.15120 1.18580 Alpha virt. eigenvalues -- 1.19239 1.21227 1.21669 1.22639 1.37002 Alpha virt. eigenvalues -- 1.40166 1.41821 1.43234 1.45545 1.46086 Alpha virt. eigenvalues -- 1.48278 1.48512 1.56872 1.64606 1.68946 Alpha virt. eigenvalues -- 1.74309 1.78200 1.78624 1.79736 1.81467 Alpha virt. eigenvalues -- 1.82263 1.82333 1.83567 1.87077 1.87753 Alpha virt. eigenvalues -- 1.89460 1.90178 1.90796 1.95566 2.00715 Alpha virt. eigenvalues -- 2.03863 2.05777 2.06218 2.07089 2.10593 Alpha virt. eigenvalues -- 2.13057 2.14749 2.16627 2.20002 2.21374 Alpha virt. eigenvalues -- 2.24838 2.25893 2.29881 2.31070 2.31794 Alpha virt. eigenvalues -- 2.36676 2.40851 2.45343 2.57608 2.62670 Alpha virt. eigenvalues -- 2.64321 2.72254 2.73328 2.74050 2.76660 Alpha virt. eigenvalues -- 2.76964 2.83570 2.91471 3.07111 3.39116 Alpha virt. eigenvalues -- 3.85644 3.92706 3.98207 4.07354 4.09473 Alpha virt. eigenvalues -- 4.16192 4.20364 4.29580 4.37398 4.39024 Alpha virt. eigenvalues -- 4.70034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.784420 0.549037 -0.018660 -0.044123 -0.017185 0.504710 2 C 0.549037 4.784420 0.504710 -0.017185 -0.044123 -0.018660 3 C -0.018660 0.504710 4.981224 0.523103 -0.026195 -0.056996 4 C -0.044123 -0.017185 0.523103 4.862638 0.543204 -0.026195 5 C -0.017185 -0.044123 -0.026195 0.543204 4.862638 0.523103 6 C 0.504710 -0.018660 -0.056996 -0.026195 0.523103 4.981224 7 C 0.263232 -0.052142 0.013599 -0.000135 0.006915 -0.057925 8 C -0.052142 0.263232 -0.057925 0.006915 -0.000135 0.013599 9 H 0.005113 -0.041135 0.356704 -0.042718 0.004382 0.000621 10 H 0.001073 0.003618 -0.038687 0.358329 -0.040511 0.004235 11 H 0.003618 0.001073 0.004235 -0.040511 0.358329 -0.038687 12 H -0.041135 0.005113 0.000621 0.004382 -0.042718 0.356704 13 H -0.025079 -0.002318 -0.000221 0.000030 -0.000058 -0.002734 14 H -0.002318 -0.025079 -0.002734 -0.000058 0.000030 -0.000221 15 S -0.019221 -0.019221 -0.001687 -0.000149 -0.000149 -0.001687 16 O -0.000854 -0.000854 -0.000176 0.000002 0.000002 -0.000176 17 O 0.001388 0.001388 -0.000034 0.000000 0.000000 -0.000034 18 H -0.018884 0.000118 -0.000236 0.000029 0.000056 -0.002378 19 H 0.000118 -0.018884 -0.002378 0.000056 0.000029 -0.000236 7 8 9 10 11 12 1 C 0.263232 -0.052142 0.005113 0.001073 0.003618 -0.041135 2 C -0.052142 0.263232 -0.041135 0.003618 0.001073 0.005113 3 C 0.013599 -0.057925 0.356704 -0.038687 0.004235 0.000621 4 C -0.000135 0.006915 -0.042718 0.358329 -0.040511 0.004382 5 C 0.006915 -0.000135 0.004382 -0.040511 0.358329 -0.042718 6 C -0.057925 0.013599 0.000621 0.004235 -0.038687 0.356704 7 C 5.804136 -0.111793 -0.000196 0.000009 -0.000180 -0.008379 8 C -0.111793 5.804136 -0.008379 -0.000180 0.000009 -0.000196 9 H -0.000196 -0.008379 0.588673 -0.005079 -0.000179 0.000019 10 H 0.000009 -0.000180 -0.005079 0.581823 -0.005208 -0.000179 11 H -0.000180 0.000009 -0.000179 -0.005208 0.581823 -0.005079 12 H -0.008379 -0.000196 0.000019 -0.000179 -0.005079 0.588673 13 H 0.329670 0.000913 0.000002 0.000000 0.000001 0.000385 14 H 0.000913 0.329670 0.000385 0.000001 0.000000 0.000002 15 S 0.142028 0.142028 0.000126 0.000002 0.000002 0.000126 16 O -0.053032 -0.053032 -0.000002 0.000000 0.000000 -0.000002 17 O -0.049703 -0.049703 0.000000 0.000000 0.000000 0.000000 18 H 0.344114 0.003363 0.000002 0.000000 -0.000004 0.002089 19 H 0.003363 0.344114 0.002089 -0.000004 0.000000 0.000002 13 14 15 16 17 18 1 C -0.025079 -0.002318 -0.019221 -0.000854 0.001388 -0.018884 2 C -0.002318 -0.025079 -0.019221 -0.000854 0.001388 0.000118 3 C -0.000221 -0.002734 -0.001687 -0.000176 -0.000034 -0.000236 4 C 0.000030 -0.000058 -0.000149 0.000002 0.000000 0.000029 5 C -0.000058 0.000030 -0.000149 0.000002 0.000000 0.000056 6 C -0.002734 -0.000221 -0.001687 -0.000176 -0.000034 -0.002378 7 C 0.329670 0.000913 0.142028 -0.053032 -0.049703 0.344114 8 C 0.000913 0.329670 0.142028 -0.053032 -0.049703 0.003363 9 H 0.000002 0.000385 0.000126 -0.000002 0.000000 0.000002 10 H 0.000000 0.000001 0.000002 0.000000 0.000000 0.000000 11 H 0.000001 0.000000 0.000002 0.000000 0.000000 -0.000004 12 H 0.000385 0.000002 0.000126 -0.000002 0.000000 0.002089 13 H 0.512676 0.000647 -0.007668 0.001578 0.001484 -0.024450 14 H 0.000647 0.512676 -0.007668 0.001578 0.001484 -0.000122 15 S -0.007668 -0.007668 13.792221 0.448049 0.437246 -0.014154 16 O 0.001578 0.001578 0.448049 8.218176 -0.043603 0.001143 17 O 0.001484 0.001484 0.437246 -0.043603 8.219945 0.000637 18 H -0.024450 -0.000122 -0.014154 0.001143 0.000637 0.492210 19 H -0.000122 -0.024450 -0.014154 0.001143 0.000637 0.000000 19 1 C 0.000118 2 C -0.018884 3 C -0.002378 4 C 0.000056 5 C 0.000029 6 C -0.000236 7 C 0.003363 8 C 0.344114 9 H 0.002089 10 H -0.000004 11 H 0.000000 12 H 0.000002 13 H -0.000122 14 H -0.024450 15 S -0.014154 16 O 0.001143 17 O 0.000637 18 H 0.000000 19 H 0.492210 Mulliken charges: 1 1 C 0.126892 2 C 0.126892 3 C -0.178268 4 C -0.127615 5 C -0.127615 6 C -0.178268 7 C -0.574497 8 C -0.574497 9 H 0.139571 10 H 0.140757 11 H 0.140757 12 H 0.139571 13 H 0.215266 14 H 0.215266 15 S 1.123929 16 O -0.519940 17 O -0.521133 18 H 0.216466 19 H 0.216466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.126892 2 C 0.126892 3 C -0.038697 4 C 0.013141 5 C 0.013141 6 C -0.038697 7 C -0.142765 8 C -0.142765 15 S 1.123929 16 O -0.519940 17 O -0.521133 Electronic spatial extent (au): = 1908.0848 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5069 Y= 4.9872 Z= 0.0000 Tot= 5.2099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.3916 YY= -79.1476 ZZ= -59.5834 XY= -2.0466 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6841 YY= -7.4401 ZZ= 12.1241 XY= -2.0466 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1880 YYY= 53.1270 ZZZ= 0.0000 XYY= -7.2390 XXY= -2.8205 XXZ= 0.0000 XZZ= -1.0772 YZZ= -5.5050 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -206.4081 YYYY= -1809.6351 ZZZZ= -438.9838 XXXY= -10.8968 XXXZ= 0.0000 YYYX= 6.3438 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -378.5817 XXZZ= -112.8994 YYZZ= -347.0942 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.9669 N-N= 7.104572480204D+02 E-N=-3.436336021161D+03 KE= 8.524611856908D+02 Symmetry A' KE= 6.565306441390D+02 Symmetry A" KE= 1.959305415519D+02 1\1\GINC-CX1-102-19-1\FOpt\RB3LYP\6-31G(d)\C8H8O2S1\SCAN-USER-1\21-Nov -2017\0\\# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine\\Title Card Required\\0,1\C,-0.7590756614,0.7031747455,-0.17058 89828\C,-0.7590298915,-0.7031740428,-0.1707960125\C,-1.9676205544,-1.4 013640328,-0.1460426239\C,-3.1728047095,-0.6988822124,-0.1342370093\C, -3.1728501946,0.698715038,-0.1340312678\C,-1.967711767,1.4012787482,-0 .1456300446\C,0.6034882195,1.3468997817,-0.1876195341\C,0.6035758866,- 1.3468053457,-0.1880160766\H,-1.9679726779,-2.4881414762,-0.1340009967 \H,-4.1134948266,-1.2419204196,-0.1170130008\H,-4.1135756561,1.2416869 195,-0.116647387\H,-1.9681346291,2.4880525739,-0.1332684471\H,0.924698 9042,1.6687320704,-1.1840427639\H,0.9248075094,-1.6683233435,-1.184534 0145\S,1.7436398778,0.0000074507,0.3343742718\O,1.8302008544,-0.000205 7871,1.8020312619\O,2.9615770865,0.0001681382,-0.4879121739\H,0.719132 349,2.1747152104,0.517407275\H,0.7192739055,-2.1748207845,0.5167669763 \\Version=ES64L-G09RevD.01\State=1-A'\HF=-858.2459318\RMSD=2.944e-09\R MSF=2.412e-05\Dipole=-1.8942356,0.0000536,-0.7831224\Quadrupole=-5.213 504,9.0139848,-3.8004808,-0.0002138,-1.6928725,0.0018313\PG=CS [SG(O2S 1),X(C8H8)]\\@ One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 30 minutes 2.8 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 21 16:24:25 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7590756614,0.7031747455,-0.1705889828 C,0,-0.7590298915,-0.7031740428,-0.1707960125 C,0,-1.9676205544,-1.4013640328,-0.1460426239 C,0,-3.1728047095,-0.6988822124,-0.1342370093 C,0,-3.1728501946,0.698715038,-0.1340312678 C,0,-1.967711767,1.4012787482,-0.1456300446 C,0,0.6034882195,1.3468997817,-0.1876195341 C,0,0.6035758866,-1.3468053457,-0.1880160766 H,0,-1.9679726779,-2.4881414762,-0.1340009967 H,0,-4.1134948266,-1.2419204196,-0.1170130008 H,0,-4.1135756561,1.2416869195,-0.116647387 H,0,-1.9681346291,2.4880525739,-0.1332684471 H,0,0.9246989042,1.6687320704,-1.1840427639 H,0,0.9248075094,-1.6683233435,-1.1845340145 S,0,1.7436398778,0.0000074507,0.3343742718 O,0,1.8302008544,-0.0002057871,1.8020312619 O,0,2.9615770865,0.0001681382,-0.4879121739 H,0,0.719132349,2.1747152104,0.517407275 H,0,0.7192739055,-2.1748207845,0.5167669763 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.396 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5071 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.396 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.5071 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.395 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0868 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3976 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0863 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.395 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0863 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0868 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0953 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.8403 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0935 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0953 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.8403 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0935 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4702 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4695 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0073 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.2841 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.7069 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0073 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.2841 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.7069 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.7518 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.0389 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.2092 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.2379 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.7695 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9906 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2379 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9906 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.7695 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7518 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.0389 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.2092 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 113.6371 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 104.142 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 114.3111 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 106.9428 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 109.457 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 107.7987 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 113.6371 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 104.142 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 114.3111 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 106.9428 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 109.457 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 107.7987 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 94.089 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 108.6475 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 110.7743 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 108.6475 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 110.7743 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 120.6498 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.5419 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.5419 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6188 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.2576 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.8851 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.2386 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 98.501 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -17.4958 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -134.8651 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -81.9816 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 162.0217 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 44.6523 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.6188 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.2576 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.8851 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.2386 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -98.501 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 17.4958 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 134.8651 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 81.9816 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -162.0217 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -44.6523 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.6203 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.8761 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.2559 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.2477 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.5025 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.5025 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.6203 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.2559 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.8761 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.2477 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 23.5106 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -87.7399 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 137.5546 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -97.0861 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 151.6635 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 16.958 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 145.2995 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) 34.049 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) -100.6565 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -23.5106 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 87.7399 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -137.5546 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 97.0861 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -151.6635 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -16.958 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -145.2995 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) -34.049 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) 100.6565 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759076 0.703175 -0.170589 2 6 0 -0.759030 -0.703174 -0.170796 3 6 0 -1.967621 -1.401364 -0.146043 4 6 0 -3.172805 -0.698882 -0.134237 5 6 0 -3.172850 0.698715 -0.134031 6 6 0 -1.967712 1.401279 -0.145630 7 6 0 0.603488 1.346900 -0.187620 8 6 0 0.603576 -1.346805 -0.188016 9 1 0 -1.967973 -2.488141 -0.134001 10 1 0 -4.113495 -1.241920 -0.117013 11 1 0 -4.113576 1.241687 -0.116647 12 1 0 -1.968135 2.488053 -0.133268 13 1 0 0.924699 1.668732 -1.184043 14 1 0 0.924808 -1.668323 -1.184534 15 16 0 1.743640 0.000007 0.334374 16 8 0 1.830201 -0.000206 1.802031 17 8 0 2.961577 0.000168 -0.487912 18 1 0 0.719132 2.174715 0.517407 19 1 0 0.719274 -2.174821 0.516767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406349 0.000000 3 C 2.426987 1.395985 0.000000 4 C 2.791626 2.414055 1.395023 0.000000 5 C 2.414055 2.791626 2.421375 1.397597 0.000000 6 C 1.395985 2.426987 2.802643 2.421375 1.395023 7 C 1.507067 2.461614 3.763679 4.295167 3.831938 8 C 2.461614 1.507067 2.572118 3.831938 4.295167 9 H 3.412810 2.156155 1.086844 2.157097 3.407020 10 H 3.877937 3.397878 2.151985 1.086317 2.156657 11 H 3.397878 3.877937 3.404659 2.156657 1.086317 12 H 2.156155 3.412810 3.889438 3.407020 2.157097 13 H 2.189632 3.080187 4.343782 4.847394 4.339743 14 H 3.080187 2.189632 3.084781 4.339743 4.847394 15 S 2.648210 2.648210 3.996010 4.987933 4.987933 16 O 3.330214 3.330214 4.492403 5.409931 5.409931 17 O 3.799759 3.799759 5.135967 6.184205 6.184205 18 H 2.196331 3.307693 4.521852 4.881534 4.213131 19 H 3.307693 2.196331 2.873492 4.213131 4.881534 6 7 8 9 10 6 C 0.000000 7 C 2.572118 0.000000 8 C 3.763679 2.693705 0.000000 9 H 3.889438 4.617665 2.813970 0.000000 10 H 3.404659 5.381162 4.718771 2.481254 0.000000 11 H 2.151985 4.718771 5.381162 4.302968 2.483607 12 H 1.086844 2.813970 4.617665 4.976194 4.302968 13 H 3.084781 1.095268 3.191967 5.172015 5.915560 14 H 4.343782 3.191967 1.095268 3.184949 5.167776 15 S 3.996010 1.840256 1.840256 4.492920 6.004345 16 O 4.492403 2.697819 2.697819 4.936007 6.368053 17 O 5.135967 2.732114 2.732114 5.533299 7.192843 18 H 2.873492 1.093487 3.593339 5.420987 5.952325 19 H 4.521852 3.593339 1.093487 2.782618 4.962624 11 12 13 14 15 11 H 0.000000 12 H 2.481254 0.000000 13 H 5.167776 3.184949 0.000000 14 H 5.915560 5.172015 3.337055 0.000000 15 S 6.004345 4.492920 2.400187 2.400187 0.000000 16 O 6.368053 4.936007 3.538633 3.538633 1.470207 17 O 7.192843 5.533299 2.723523 2.723523 1.469533 18 H 4.962624 2.782618 1.786955 4.208070 2.410907 19 H 5.952325 5.420987 4.208070 1.786955 2.410907 16 17 18 19 16 O 0.000000 17 O 2.554183 0.000000 18 H 2.759531 3.281445 0.000000 19 H 2.759531 3.281445 4.349536 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174057 0.709235 0.703174 2 6 0 0.174057 0.709235 -0.703174 3 6 0 0.030341 1.909531 -1.401321 4 6 0 -0.099946 3.107686 -0.698799 5 6 0 -0.099946 3.107686 0.698799 6 6 0 0.030341 1.909531 1.401321 7 6 0 0.325238 -0.645045 1.346853 8 6 0 0.325238 -0.645045 -1.346853 9 1 0 0.018160 1.908715 -2.488097 10 1 0 -0.209773 4.042121 -1.241804 11 1 0 -0.209773 4.042121 1.241804 12 1 0 0.018160 1.908715 2.488097 13 1 0 1.348490 -0.866609 1.668528 14 1 0 1.348490 -0.866609 -1.668528 15 16 0 -0.082181 -1.831022 0.000000 16 8 0 -1.534188 -2.061644 0.000000 17 8 0 0.856010 -2.962093 0.000000 18 1 0 -0.364856 -0.829548 2.174768 19 1 0 -0.364856 -0.829548 -2.174768 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5008049 0.6678278 0.5983439 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 710.4572480204 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 2.91D-04 NBF= 104 81 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 104 81 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. Initial guess 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') (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') (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") (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') (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") (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") Keep R1 ints in memory in symmetry-blocked form, NReq=222218619. 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(RB3LYP) = -858.245931767 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0068 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.10864015D+02 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. Keep R1 ints in memory in symmetry-blocked form, NReq=222102202. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 1.72D-14 2.78D-09 XBig12= 1.32D+02 6.23D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.72D-14 2.78D-09 XBig12= 2.95D+01 1.46D+00. 36 vectors produced by pass 2 Test12= 1.72D-14 2.78D-09 XBig12= 4.90D-01 9.60D-02. 36 vectors produced by pass 3 Test12= 1.72D-14 2.78D-09 XBig12= 1.19D-02 1.24D-02. 36 vectors produced by pass 4 Test12= 1.72D-14 2.78D-09 XBig12= 5.75D-05 8.74D-04. 36 vectors produced by pass 5 Test12= 1.72D-14 2.78D-09 XBig12= 1.02D-07 4.00D-05. 17 vectors produced by pass 6 Test12= 1.72D-14 2.78D-09 XBig12= 1.37D-10 1.14D-06. 3 vectors produced by pass 7 Test12= 1.72D-14 2.78D-09 XBig12= 2.11D-13 5.58D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 236 with 36 vectors. Isotropic polarizability for W= 0.000000 97.36 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') (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') (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") (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') (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") (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 -- -89.08993 -19.14048 -19.13873 -10.23472 -10.23472 Alpha occ. eigenvalues -- -10.22497 -10.22446 -10.21162 -10.21162 -10.20961 Alpha occ. eigenvalues -- -10.20908 -8.12027 -6.08435 -6.08364 -6.08353 Alpha occ. eigenvalues -- -1.09582 -0.99327 -0.89231 -0.82512 -0.78949 Alpha occ. eigenvalues -- -0.73268 -0.72843 -0.62339 -0.60430 -0.60362 Alpha occ. eigenvalues -- -0.52902 -0.49751 -0.49337 -0.48295 -0.46547 Alpha occ. eigenvalues -- -0.45039 -0.44857 -0.43343 -0.43065 -0.42494 Alpha occ. eigenvalues -- -0.37755 -0.37261 -0.36260 -0.32328 -0.31128 Alpha occ. eigenvalues -- -0.29592 -0.28628 -0.26663 -0.26301 Alpha virt. eigenvalues -- -0.02720 -0.02316 0.05473 0.06562 0.07517 Alpha virt. eigenvalues -- 0.08929 0.09563 0.09974 0.11191 0.11800 Alpha virt. eigenvalues -- 0.13942 0.16595 0.17039 0.17207 0.18821 Alpha virt. eigenvalues -- 0.22573 0.22858 0.29559 0.30120 0.30923 Alpha virt. eigenvalues -- 0.31825 0.36240 0.40716 0.42897 0.47510 Alpha virt. eigenvalues -- 0.47834 0.48745 0.49818 0.50119 0.51487 Alpha virt. eigenvalues -- 0.55203 0.56070 0.56294 0.56929 0.58831 Alpha virt. eigenvalues -- 0.59809 0.60131 0.60506 0.61417 0.62690 Alpha virt. eigenvalues -- 0.66372 0.67041 0.73978 0.74199 0.77658 Alpha virt. eigenvalues -- 0.79269 0.81318 0.81798 0.81931 0.83887 Alpha virt. eigenvalues -- 0.83998 0.85103 0.86189 0.86337 0.88320 Alpha virt. eigenvalues -- 0.90971 0.93413 0.93797 0.94816 0.95282 Alpha virt. eigenvalues -- 0.98666 1.01050 1.03305 1.05499 1.06984 Alpha virt. eigenvalues -- 1.08546 1.12499 1.13938 1.15120 1.18580 Alpha virt. eigenvalues -- 1.19239 1.21227 1.21669 1.22639 1.37002 Alpha virt. eigenvalues -- 1.40166 1.41821 1.43234 1.45545 1.46086 Alpha virt. eigenvalues -- 1.48278 1.48512 1.56872 1.64606 1.68946 Alpha virt. eigenvalues -- 1.74309 1.78200 1.78624 1.79736 1.81467 Alpha virt. eigenvalues -- 1.82263 1.82333 1.83567 1.87077 1.87753 Alpha virt. eigenvalues -- 1.89460 1.90178 1.90796 1.95566 2.00715 Alpha virt. eigenvalues -- 2.03863 2.05777 2.06218 2.07089 2.10593 Alpha virt. eigenvalues -- 2.13057 2.14749 2.16627 2.20002 2.21374 Alpha virt. eigenvalues -- 2.24838 2.25893 2.29881 2.31070 2.31794 Alpha virt. eigenvalues -- 2.36676 2.40851 2.45343 2.57608 2.62670 Alpha virt. eigenvalues -- 2.64321 2.72254 2.73328 2.74050 2.76660 Alpha virt. eigenvalues -- 2.76964 2.83570 2.91471 3.07111 3.39116 Alpha virt. eigenvalues -- 3.85644 3.92706 3.98207 4.07354 4.09473 Alpha virt. eigenvalues -- 4.16192 4.20364 4.29580 4.37398 4.39024 Alpha virt. eigenvalues -- 4.70034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.784420 0.549037 -0.018660 -0.044123 -0.017185 0.504710 2 C 0.549037 4.784420 0.504710 -0.017185 -0.044123 -0.018660 3 C -0.018660 0.504710 4.981224 0.523103 -0.026195 -0.056996 4 C -0.044123 -0.017185 0.523103 4.862638 0.543204 -0.026195 5 C -0.017185 -0.044123 -0.026195 0.543204 4.862638 0.523103 6 C 0.504710 -0.018660 -0.056996 -0.026195 0.523103 4.981224 7 C 0.263232 -0.052142 0.013599 -0.000135 0.006915 -0.057925 8 C -0.052142 0.263232 -0.057925 0.006915 -0.000135 0.013599 9 H 0.005113 -0.041135 0.356704 -0.042718 0.004382 0.000621 10 H 0.001073 0.003618 -0.038687 0.358329 -0.040511 0.004235 11 H 0.003618 0.001073 0.004235 -0.040511 0.358329 -0.038687 12 H -0.041135 0.005113 0.000621 0.004382 -0.042718 0.356704 13 H -0.025079 -0.002318 -0.000221 0.000030 -0.000058 -0.002734 14 H -0.002318 -0.025079 -0.002734 -0.000058 0.000030 -0.000221 15 S -0.019221 -0.019221 -0.001687 -0.000149 -0.000149 -0.001687 16 O -0.000854 -0.000854 -0.000176 0.000002 0.000002 -0.000176 17 O 0.001388 0.001388 -0.000034 0.000000 0.000000 -0.000034 18 H -0.018884 0.000118 -0.000236 0.000029 0.000056 -0.002378 19 H 0.000118 -0.018884 -0.002378 0.000056 0.000029 -0.000236 7 8 9 10 11 12 1 C 0.263232 -0.052142 0.005113 0.001073 0.003618 -0.041135 2 C -0.052142 0.263232 -0.041135 0.003618 0.001073 0.005113 3 C 0.013599 -0.057925 0.356704 -0.038687 0.004235 0.000621 4 C -0.000135 0.006915 -0.042718 0.358329 -0.040511 0.004382 5 C 0.006915 -0.000135 0.004382 -0.040511 0.358329 -0.042718 6 C -0.057925 0.013599 0.000621 0.004235 -0.038687 0.356704 7 C 5.804136 -0.111793 -0.000196 0.000009 -0.000180 -0.008379 8 C -0.111793 5.804136 -0.008379 -0.000180 0.000009 -0.000196 9 H -0.000196 -0.008379 0.588673 -0.005079 -0.000179 0.000019 10 H 0.000009 -0.000180 -0.005079 0.581823 -0.005208 -0.000179 11 H -0.000180 0.000009 -0.000179 -0.005208 0.581823 -0.005079 12 H -0.008379 -0.000196 0.000019 -0.000179 -0.005079 0.588673 13 H 0.329670 0.000913 0.000002 0.000000 0.000001 0.000385 14 H 0.000913 0.329670 0.000385 0.000001 0.000000 0.000002 15 S 0.142029 0.142029 0.000126 0.000002 0.000002 0.000126 16 O -0.053032 -0.053032 -0.000002 0.000000 0.000000 -0.000002 17 O -0.049703 -0.049703 0.000000 0.000000 0.000000 0.000000 18 H 0.344114 0.003363 0.000002 0.000000 -0.000004 0.002089 19 H 0.003363 0.344114 0.002089 -0.000004 0.000000 0.000002 13 14 15 16 17 18 1 C -0.025079 -0.002318 -0.019221 -0.000854 0.001388 -0.018884 2 C -0.002318 -0.025079 -0.019221 -0.000854 0.001388 0.000118 3 C -0.000221 -0.002734 -0.001687 -0.000176 -0.000034 -0.000236 4 C 0.000030 -0.000058 -0.000149 0.000002 0.000000 0.000029 5 C -0.000058 0.000030 -0.000149 0.000002 0.000000 0.000056 6 C -0.002734 -0.000221 -0.001687 -0.000176 -0.000034 -0.002378 7 C 0.329670 0.000913 0.142029 -0.053032 -0.049703 0.344114 8 C 0.000913 0.329670 0.142029 -0.053032 -0.049703 0.003363 9 H 0.000002 0.000385 0.000126 -0.000002 0.000000 0.000002 10 H 0.000000 0.000001 0.000002 0.000000 0.000000 0.000000 11 H 0.000001 0.000000 0.000002 0.000000 0.000000 -0.000004 12 H 0.000385 0.000002 0.000126 -0.000002 0.000000 0.002089 13 H 0.512677 0.000647 -0.007668 0.001578 0.001484 -0.024450 14 H 0.000647 0.512677 -0.007668 0.001578 0.001484 -0.000122 15 S -0.007668 -0.007668 13.792221 0.448049 0.437246 -0.014154 16 O 0.001578 0.001578 0.448049 8.218175 -0.043603 0.001143 17 O 0.001484 0.001484 0.437246 -0.043603 8.219946 0.000637 18 H -0.024450 -0.000122 -0.014154 0.001143 0.000637 0.492210 19 H -0.000122 -0.024450 -0.014154 0.001143 0.000637 0.000000 19 1 C 0.000118 2 C -0.018884 3 C -0.002378 4 C 0.000056 5 C 0.000029 6 C -0.000236 7 C 0.003363 8 C 0.344114 9 H 0.002089 10 H -0.000004 11 H 0.000000 12 H 0.000002 13 H -0.000122 14 H -0.024450 15 S -0.014154 16 O 0.001143 17 O 0.000637 18 H 0.000000 19 H 0.492210 Mulliken charges: 1 1 C 0.126892 2 C 0.126892 3 C -0.178268 4 C -0.127615 5 C -0.127615 6 C -0.178268 7 C -0.574497 8 C -0.574497 9 H 0.139571 10 H 0.140757 11 H 0.140757 12 H 0.139571 13 H 0.215266 14 H 0.215266 15 S 1.123929 16 O -0.519940 17 O -0.521133 18 H 0.216466 19 H 0.216466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.126892 2 C 0.126892 3 C -0.038697 4 C 0.013142 5 C 0.013142 6 C -0.038697 7 C -0.142765 8 C -0.142765 15 S 1.123929 16 O -0.519940 17 O -0.521133 APT charges: 1 1 C 0.005766 2 C 0.005766 3 C -0.012043 4 C -0.021610 5 C -0.021610 6 C -0.012043 7 C -0.105489 8 C -0.105489 9 H 0.026347 10 H 0.020237 11 H 0.020237 12 H 0.026347 13 H -0.007086 14 H -0.007086 15 S 1.687737 16 O -0.742953 17 O -0.789775 18 H 0.016373 19 H 0.016373 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005766 2 C 0.005766 3 C 0.014304 4 C -0.001373 5 C -0.001373 6 C 0.014304 7 C -0.096202 8 C -0.096202 15 S 1.687737 16 O -0.742953 17 O -0.789775 Electronic spatial extent (au): = 1908.0848 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5069 Y= 4.9872 Z= 0.0000 Tot= 5.2099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.3916 YY= -79.1476 ZZ= -59.5834 XY= -2.0466 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6841 YY= -7.4401 ZZ= 12.1241 XY= -2.0466 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1880 YYY= 53.1270 ZZZ= 0.0000 XYY= -7.2390 XXY= -2.8205 XXZ= 0.0000 XZZ= -1.0772 YZZ= -5.5050 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -206.4081 YYYY= -1809.6353 ZZZZ= -438.9838 XXXY= -10.8968 XXXZ= 0.0000 YYYX= 6.3439 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -378.5817 XXZZ= -112.8994 YYZZ= -347.0942 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.9669 N-N= 7.104572480204D+02 E-N=-3.436336017626D+03 KE= 8.524611850350D+02 Symmetry A' KE= 6.565306438080D+02 Symmetry A" KE= 1.959305412271D+02 Exact polarizability: 58.476 -6.130 130.929 0.000 0.000 102.672 Approx polarizability: 102.419 -13.910 193.482 0.000 0.000 175.786 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.8529 -0.4145 -0.0028 -0.0028 -0.0013 2.6830 Low frequencies --- 56.8979 147.4635 238.0928 Diagonal vibrational polarizability: 34.6850449 17.1211383 7.5049516 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 -- 56.8974 147.4635 238.0928 Red. masses -- 5.4474 4.2623 4.0631 Frc consts -- 0.0104 0.0546 0.1357 IR Inten -- 3.8888 0.3032 6.6934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 0.00 -0.05 -0.01 -0.02 0.25 0.02 0.00 2 6 -0.11 0.02 0.00 0.05 0.01 -0.02 0.25 0.02 0.00 3 6 0.03 0.04 0.00 0.23 0.03 -0.01 0.14 0.01 0.00 4 6 0.18 0.05 0.00 0.15 0.02 0.00 -0.15 -0.02 0.00 5 6 0.18 0.05 0.00 -0.15 -0.02 0.00 -0.15 -0.02 0.00 6 6 0.03 0.04 0.00 -0.23 -0.03 -0.01 0.14 0.01 0.00 7 6 -0.21 0.02 0.02 0.10 0.00 -0.03 -0.06 0.00 0.03 8 6 -0.21 0.02 -0.02 -0.10 0.00 -0.03 -0.06 0.00 -0.03 9 1 0.04 0.04 0.00 0.39 0.06 -0.01 0.13 0.01 0.00 10 1 0.30 0.07 0.00 0.29 0.04 0.00 -0.39 -0.05 0.00 11 1 0.30 0.07 0.00 -0.29 -0.04 0.00 -0.39 -0.05 0.00 12 1 0.04 0.04 0.00 -0.39 -0.06 -0.01 0.13 0.01 0.00 13 1 -0.26 0.03 0.19 0.17 0.09 -0.17 -0.16 -0.22 0.19 14 1 -0.26 0.03 -0.19 -0.17 -0.09 -0.17 -0.16 -0.22 -0.19 15 16 -0.01 -0.03 0.00 0.00 0.00 0.01 -0.07 0.01 0.00 16 8 0.03 -0.30 0.00 0.00 0.00 0.24 -0.06 -0.12 0.00 17 8 0.20 0.15 0.00 0.00 0.00 -0.15 0.02 0.09 0.00 18 1 -0.34 0.02 -0.08 0.23 -0.06 0.06 -0.23 0.16 -0.08 19 1 -0.34 0.02 0.08 -0.23 0.06 0.06 -0.23 0.16 0.08 4 5 6 A" A' A" Frequencies -- 246.5546 301.3847 315.3116 Red. masses -- 4.8750 3.9189 3.4467 Frc consts -- 0.1746 0.2097 0.2019 IR Inten -- 2.2559 2.6215 0.7042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.12 -0.01 -0.08 0.00 -0.02 -0.02 -0.15 2 6 0.02 -0.02 0.12 -0.01 -0.08 0.00 0.02 0.02 -0.15 3 6 -0.03 -0.10 0.01 0.00 -0.10 -0.01 -0.03 0.10 -0.04 4 6 -0.04 -0.05 -0.10 0.00 -0.11 0.00 -0.04 0.04 0.08 5 6 0.04 0.05 -0.10 0.00 -0.11 0.00 0.04 -0.04 0.08 6 6 0.03 0.10 0.01 0.00 -0.10 0.01 0.03 -0.10 -0.04 7 6 -0.13 -0.02 0.14 -0.12 -0.04 0.07 -0.16 0.02 -0.07 8 6 0.13 0.02 0.14 -0.12 -0.04 -0.07 0.16 -0.02 -0.07 9 1 -0.04 -0.22 0.01 -0.01 -0.11 -0.01 -0.04 0.23 -0.04 10 1 -0.07 -0.09 -0.17 0.00 -0.11 0.01 -0.08 0.08 0.16 11 1 0.07 0.09 -0.17 0.00 -0.11 -0.01 0.08 -0.08 0.16 12 1 0.04 0.22 0.01 -0.01 -0.11 0.01 0.04 -0.23 -0.04 13 1 -0.20 -0.03 0.35 -0.22 -0.02 0.38 -0.24 0.04 0.21 14 1 0.20 0.03 0.35 -0.22 -0.02 -0.38 0.24 -0.04 0.21 15 16 0.00 0.00 0.00 0.07 0.08 0.00 0.00 0.00 0.01 16 8 0.00 0.00 0.10 0.04 0.29 0.00 0.00 0.00 0.22 17 8 0.00 0.00 -0.37 0.08 0.09 0.00 0.00 0.00 0.01 18 1 -0.31 -0.02 -0.01 -0.39 -0.05 -0.16 -0.37 0.12 -0.22 19 1 0.31 0.02 -0.01 -0.39 -0.05 0.16 0.37 -0.12 -0.22 7 8 9 A' A' A" Frequencies -- 350.1048 431.7739 460.5585 Red. masses -- 4.2923 2.8904 5.3889 Frc consts -- 0.3100 0.3175 0.6735 IR Inten -- 1.0757 3.6828 27.2491 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 -0.17 -0.02 0.00 0.06 0.02 -0.15 2 6 0.01 0.06 0.00 -0.17 -0.02 0.00 -0.06 -0.02 -0.15 3 6 0.04 0.10 0.02 0.21 0.02 -0.01 -0.02 0.07 -0.06 4 6 -0.04 0.11 0.00 -0.09 -0.02 0.00 0.05 0.03 0.07 5 6 -0.04 0.11 0.00 -0.09 -0.02 0.00 -0.05 -0.03 0.07 6 6 0.04 0.10 -0.02 0.21 0.02 0.01 0.02 -0.07 -0.06 7 6 -0.10 0.02 0.04 -0.01 -0.01 -0.03 0.05 0.15 0.13 8 6 -0.10 0.02 -0.04 -0.01 -0.01 0.03 -0.05 -0.15 0.13 9 1 0.07 0.11 0.02 0.57 0.06 -0.01 -0.02 0.21 -0.06 10 1 -0.09 0.09 -0.02 -0.12 -0.02 0.00 0.12 0.08 0.13 11 1 -0.09 0.09 0.02 -0.12 -0.02 0.00 -0.12 -0.08 0.13 12 1 0.07 0.11 -0.02 0.57 0.06 0.01 0.02 -0.21 -0.06 13 1 -0.19 0.09 0.39 0.06 0.11 -0.16 0.04 0.15 0.14 14 1 -0.19 0.09 -0.39 0.06 0.11 0.16 -0.04 -0.15 0.14 15 16 0.12 -0.09 0.00 0.00 -0.01 0.00 0.00 0.00 0.19 16 8 0.10 0.03 0.00 -0.01 0.04 0.00 0.00 0.00 -0.22 17 8 -0.12 -0.30 0.00 0.03 0.01 0.00 0.00 0.00 -0.20 18 1 -0.36 0.02 -0.18 0.12 -0.12 0.06 0.06 0.42 0.20 19 1 -0.36 0.02 0.18 0.12 -0.12 -0.06 -0.06 -0.42 0.20 10 11 12 A" A' A" Frequencies -- 506.0721 527.0010 561.3753 Red. masses -- 3.1198 11.3721 6.3877 Frc consts -- 0.4708 1.8609 1.1860 IR Inten -- 1.2097 41.8297 4.9822 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.01 0.02 -0.06 0.01 0.00 0.02 0.20 -0.03 2 6 -0.20 0.01 0.02 -0.06 0.01 0.00 -0.02 -0.20 -0.03 3 6 -0.08 0.01 -0.01 0.03 -0.11 -0.11 -0.02 -0.19 0.11 4 6 0.20 0.04 -0.03 0.01 -0.22 0.00 0.08 -0.18 0.16 5 6 -0.20 -0.04 -0.03 0.01 -0.22 0.00 -0.08 0.18 0.16 6 6 0.08 -0.01 -0.01 0.03 -0.11 0.11 0.02 0.19 0.11 7 6 0.01 -0.05 0.01 0.01 0.16 0.06 -0.02 0.25 -0.11 8 6 -0.01 0.05 0.01 0.01 0.16 -0.06 0.02 -0.25 -0.11 9 1 -0.06 -0.03 -0.01 0.14 -0.14 -0.11 -0.04 -0.02 0.11 10 1 0.44 0.08 -0.02 0.05 -0.16 0.10 0.17 -0.28 -0.02 11 1 -0.44 -0.08 -0.02 0.05 -0.16 -0.10 -0.17 0.28 -0.02 12 1 0.06 0.03 -0.01 0.14 -0.14 0.11 0.04 0.02 0.11 13 1 -0.11 -0.24 0.24 0.00 0.23 0.15 -0.04 0.25 -0.03 14 1 0.11 0.24 0.24 0.00 0.23 -0.15 0.04 -0.25 -0.03 15 16 0.00 0.00 -0.03 0.09 0.30 0.00 0.00 0.00 -0.10 16 8 0.00 0.00 0.03 0.23 -0.32 0.00 0.00 0.00 0.03 17 8 0.00 0.00 0.04 -0.41 -0.03 0.00 0.00 0.00 -0.01 18 1 -0.21 0.05 -0.15 -0.06 0.10 -0.02 -0.06 0.23 -0.15 19 1 0.21 -0.05 -0.15 -0.06 0.10 0.02 0.06 -0.23 -0.15 13 14 15 A' A' A" Frequencies -- 623.3707 686.9049 713.1905 Red. masses -- 6.3301 4.0761 3.3551 Frc consts -- 1.4493 1.1332 1.0055 IR Inten -- 3.6526 5.2419 1.7761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.18 0.00 -0.03 -0.02 0.01 0.20 0.02 0.00 2 6 -0.02 -0.18 0.00 -0.03 -0.02 -0.01 -0.20 -0.02 0.00 3 6 0.00 0.01 0.28 0.00 -0.03 0.02 0.16 0.02 -0.01 4 6 -0.03 0.20 0.02 -0.01 -0.05 0.01 -0.17 -0.03 0.01 5 6 -0.03 0.20 -0.02 -0.01 -0.05 -0.01 0.17 0.03 0.01 6 6 0.00 0.01 -0.28 0.00 -0.03 -0.02 -0.16 -0.02 -0.01 7 6 0.06 -0.15 0.17 0.07 0.18 0.28 0.09 0.02 0.03 8 6 0.06 -0.15 -0.17 0.07 0.18 -0.28 -0.09 -0.02 0.03 9 1 0.09 0.04 0.28 0.15 -0.03 0.02 0.36 0.05 -0.01 10 1 0.06 0.08 -0.20 0.13 -0.03 0.01 -0.25 -0.04 0.00 11 1 0.06 0.08 0.20 0.13 -0.03 -0.01 0.25 0.04 0.00 12 1 0.09 0.04 -0.28 0.15 -0.03 -0.02 -0.36 -0.05 -0.01 13 1 0.06 -0.19 0.13 0.09 0.22 0.24 -0.04 -0.15 0.31 14 1 0.06 -0.19 -0.13 0.09 0.22 -0.24 0.04 0.15 0.31 15 16 0.01 0.12 0.00 -0.04 -0.08 0.00 0.00 0.00 -0.05 16 8 0.06 -0.08 0.00 -0.09 0.01 0.00 0.00 0.00 0.00 17 8 -0.11 0.07 0.00 0.07 -0.03 0.00 0.00 0.00 0.02 18 1 0.03 -0.26 0.12 0.07 0.33 0.32 -0.18 0.16 -0.15 19 1 0.03 -0.26 -0.12 0.07 0.33 -0.32 0.18 -0.16 -0.15 16 17 18 A' A' A" Frequencies -- 761.7117 781.8678 790.0798 Red. masses -- 1.2549 3.5596 4.8608 Frc consts -- 0.4290 1.2821 1.7877 IR Inten -- 35.5052 4.2146 26.9276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.03 -0.03 -0.10 0.09 0.04 -0.04 2 6 -0.03 -0.01 0.01 0.03 -0.03 0.10 -0.09 -0.04 -0.04 3 6 0.05 -0.01 0.04 -0.01 -0.09 0.21 0.03 -0.08 0.01 4 6 0.06 0.00 0.00 -0.03 -0.02 0.02 -0.02 -0.13 0.04 5 6 0.06 0.00 0.00 -0.03 -0.02 -0.02 0.02 0.13 0.04 6 6 0.05 -0.01 -0.04 -0.01 -0.09 -0.21 -0.03 0.08 0.01 7 6 -0.02 0.03 0.00 -0.03 0.15 -0.16 -0.07 -0.18 -0.19 8 6 -0.02 0.03 0.00 -0.03 0.15 0.16 0.07 0.18 -0.19 9 1 -0.38 -0.08 0.05 0.19 -0.17 0.22 0.18 -0.01 0.02 10 1 -0.55 -0.08 -0.02 0.27 -0.08 -0.14 0.04 -0.20 -0.09 11 1 -0.55 -0.08 0.02 0.27 -0.08 0.14 -0.04 0.20 -0.09 12 1 -0.38 -0.08 -0.05 0.19 -0.17 -0.22 -0.18 0.01 0.02 13 1 0.02 0.11 -0.07 -0.05 0.19 -0.09 -0.09 -0.39 -0.28 14 1 0.02 0.11 0.07 -0.05 0.19 0.09 0.09 0.39 -0.28 15 16 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.21 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 17 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 -0.07 18 1 0.06 0.02 0.07 -0.04 0.33 -0.13 -0.01 -0.17 -0.13 19 1 0.06 0.02 -0.07 -0.04 0.33 0.13 0.01 0.17 -0.13 19 20 21 A" A" A" Frequencies -- 863.9882 882.1427 922.3499 Red. masses -- 3.3517 1.5388 1.6925 Frc consts -- 1.4741 0.7055 0.8483 IR Inten -- 1.6424 3.8664 4.4991 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.08 0.00 -0.01 -0.02 0.09 0.01 0.00 2 6 -0.06 -0.03 0.08 0.00 0.01 -0.02 -0.09 -0.01 0.00 3 6 -0.04 0.04 0.13 -0.09 -0.01 -0.05 0.05 0.01 -0.03 4 6 -0.06 0.16 -0.10 -0.05 -0.05 0.03 0.02 -0.01 0.01 5 6 0.06 -0.16 -0.10 0.05 0.05 0.03 -0.02 0.01 0.01 6 6 0.04 -0.04 0.13 0.09 0.01 -0.05 -0.05 -0.01 -0.03 7 6 -0.09 0.11 -0.11 -0.03 -0.02 0.06 -0.11 0.00 0.05 8 6 0.09 -0.11 -0.11 0.03 0.02 0.06 0.11 0.00 0.05 9 1 0.40 -0.10 0.12 0.55 0.12 -0.06 -0.23 0.00 -0.03 10 1 0.16 0.24 -0.02 0.32 -0.02 0.02 -0.17 -0.02 0.03 11 1 -0.16 -0.24 -0.02 -0.32 0.02 0.02 0.17 0.02 0.03 12 1 -0.40 0.10 0.12 -0.55 -0.12 -0.06 0.23 0.00 -0.03 13 1 -0.03 0.09 -0.29 0.03 0.01 -0.10 0.00 -0.13 -0.40 14 1 0.03 -0.09 -0.29 -0.03 -0.01 -0.10 0.00 0.13 -0.40 15 16 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 17 8 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.09 0.16 0.04 0.11 -0.04 0.17 0.24 0.13 0.37 19 1 -0.09 -0.16 0.04 -0.11 0.04 0.17 -0.24 -0.13 0.37 22 23 24 A' A' A" Frequencies -- 924.4336 958.5998 992.6575 Red. masses -- 1.5976 1.4719 1.2734 Frc consts -- 0.8044 0.7969 0.7393 IR Inten -- 2.3825 1.7936 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 2 6 -0.04 0.00 0.01 0.04 0.00 -0.01 0.00 0.00 0.00 3 6 -0.04 0.00 0.00 -0.09 -0.01 0.00 0.05 0.01 0.00 4 6 0.05 0.01 0.00 0.06 0.00 0.00 -0.10 -0.01 0.00 5 6 0.05 0.01 0.00 0.06 0.00 0.00 0.10 0.01 0.00 6 6 -0.04 0.00 0.00 -0.09 -0.01 0.00 -0.05 -0.01 0.00 7 6 0.12 0.00 -0.04 -0.07 0.00 0.02 0.00 0.00 0.00 8 6 0.12 0.00 0.04 -0.07 0.00 -0.02 0.00 0.00 0.00 9 1 0.27 0.03 -0.01 0.51 0.07 0.00 -0.36 -0.04 0.00 10 1 -0.32 -0.03 0.00 -0.32 -0.04 0.00 0.59 0.07 0.00 11 1 -0.32 -0.03 0.00 -0.32 -0.04 0.00 -0.59 -0.07 0.00 12 1 0.27 0.03 0.01 0.51 0.07 0.00 0.36 0.04 0.00 13 1 -0.02 -0.02 0.37 -0.01 -0.07 -0.23 0.00 -0.01 -0.01 14 1 -0.02 -0.02 -0.37 -0.01 -0.07 0.23 0.00 0.01 -0.01 15 16 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.06 -0.02 0.00 0.04 0.02 0.00 0.00 0.00 0.00 17 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.23 0.05 -0.32 0.12 0.03 0.18 0.00 0.01 0.00 19 1 -0.23 0.05 0.32 0.12 0.03 -0.18 0.00 -0.01 0.00 25 26 27 A' A' A" Frequencies -- 1061.8975 1101.8425 1118.5708 Red. masses -- 2.2985 3.4280 1.6473 Frc consts -- 1.5271 2.4520 1.2144 IR Inten -- 4.7922 125.5119 2.5155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 -0.04 -0.03 -0.01 0.05 0.01 0.07 2 6 0.00 0.04 -0.02 -0.04 -0.03 0.01 -0.05 -0.01 0.07 3 6 -0.01 0.09 0.10 0.01 0.04 -0.01 0.01 -0.02 -0.12 4 6 0.01 -0.14 0.14 0.00 -0.02 0.02 0.00 0.01 0.05 5 6 0.01 -0.14 -0.14 0.00 -0.02 -0.02 0.00 -0.01 0.05 6 6 -0.01 0.09 -0.10 0.01 0.04 0.01 -0.01 0.02 -0.12 7 6 0.00 -0.01 0.00 0.03 -0.03 -0.02 -0.02 0.05 -0.02 8 6 0.00 -0.01 0.00 0.03 -0.03 0.02 0.02 -0.05 -0.02 9 1 -0.06 0.54 0.11 -0.08 0.18 -0.01 -0.01 -0.16 -0.13 10 1 0.01 -0.05 0.33 0.00 0.03 0.09 -0.04 0.18 0.33 11 1 0.01 -0.05 -0.33 0.00 0.03 -0.09 0.04 -0.18 0.33 12 1 -0.06 0.54 -0.11 -0.08 0.18 0.01 0.01 0.16 -0.13 13 1 0.00 -0.01 0.00 -0.04 -0.17 0.10 0.03 0.27 -0.03 14 1 0.00 -0.01 0.00 -0.04 -0.17 -0.10 -0.03 -0.27 -0.03 15 16 0.00 0.01 0.00 -0.05 -0.13 0.00 0.00 0.00 0.02 16 8 -0.03 -0.01 0.00 0.25 0.06 0.00 0.00 0.00 -0.01 17 8 0.01 -0.02 0.00 -0.13 0.18 0.00 0.00 0.00 -0.01 18 1 -0.01 -0.16 -0.04 0.00 0.58 0.10 0.00 -0.45 -0.11 19 1 -0.01 -0.16 0.04 0.00 0.58 -0.10 0.00 0.45 -0.11 28 29 30 A' A" A" Frequencies -- 1139.7398 1142.1513 1192.6738 Red. masses -- 1.3552 1.4558 1.7229 Frc consts -- 1.0372 1.1189 1.4439 IR Inten -- 75.5262 0.0615 0.4020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.00 0.05 0.05 -0.07 -0.04 0.11 -0.08 2 6 -0.05 -0.01 0.00 -0.05 -0.05 -0.07 0.04 -0.11 -0.08 3 6 0.01 0.01 0.00 0.01 0.02 0.07 0.00 -0.05 0.02 4 6 0.00 0.00 0.00 0.00 0.01 -0.04 -0.01 0.07 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 -0.04 0.01 -0.07 -0.01 6 6 0.01 0.01 0.00 -0.01 -0.02 0.07 0.00 0.05 0.02 7 6 0.01 0.01 0.00 -0.02 -0.02 0.04 0.02 0.02 0.06 8 6 0.01 0.01 0.00 0.02 0.02 0.04 -0.02 -0.02 0.06 9 1 -0.06 0.03 0.00 -0.06 0.24 0.08 0.03 -0.08 0.01 10 1 0.00 0.00 0.01 0.00 -0.10 -0.22 -0.02 0.19 0.19 11 1 0.00 0.00 -0.01 0.00 0.10 -0.22 0.02 -0.19 0.19 12 1 -0.06 0.03 0.00 0.06 -0.24 0.08 -0.03 0.08 0.01 13 1 -0.08 -0.56 -0.10 0.06 0.34 0.01 -0.04 -0.54 -0.11 14 1 -0.08 -0.56 0.10 -0.06 -0.34 0.01 0.04 0.54 -0.11 15 16 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.06 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.39 0.05 0.03 -0.49 -0.01 -0.04 -0.28 -0.06 19 1 -0.03 0.39 -0.05 -0.03 0.49 -0.01 0.04 0.28 -0.06 31 32 33 A' A" A' Frequencies -- 1196.3859 1224.6419 1229.9064 Red. masses -- 1.1111 1.6153 1.6306 Frc consts -- 0.9370 1.4273 1.4533 IR Inten -- 0.5614 3.4452 26.2473 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.01 -0.04 0.08 0.02 -0.11 0.00 2 6 0.00 0.02 0.01 0.01 0.04 0.08 0.02 -0.11 0.00 3 6 0.00 -0.03 0.01 -0.01 0.06 -0.03 0.00 0.01 -0.04 4 6 0.00 0.02 0.05 0.00 -0.04 -0.01 0.00 0.03 0.00 5 6 0.00 0.02 -0.05 0.00 0.04 -0.01 0.00 0.03 0.00 6 6 0.00 -0.03 -0.01 0.01 -0.06 -0.03 0.00 0.01 0.04 7 6 0.00 0.00 0.01 0.01 0.11 0.00 -0.02 -0.05 -0.04 8 6 0.00 0.00 -0.01 -0.01 -0.11 0.00 -0.02 -0.05 0.04 9 1 0.04 -0.36 0.01 -0.04 0.45 -0.03 -0.01 0.24 -0.05 10 1 -0.03 0.29 0.52 0.02 -0.14 -0.19 -0.01 0.16 0.21 11 1 -0.03 0.29 -0.52 -0.02 0.14 -0.19 -0.01 0.16 -0.21 12 1 0.04 -0.36 -0.01 0.04 -0.45 -0.03 -0.01 0.24 0.05 13 1 0.00 -0.05 -0.01 -0.05 -0.35 -0.15 0.04 0.40 0.08 14 1 0.00 -0.05 0.01 0.05 0.35 -0.15 0.04 0.40 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.04 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.02 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 18 1 -0.01 -0.03 -0.01 -0.07 -0.20 -0.13 0.06 0.40 0.12 19 1 -0.01 -0.03 0.01 0.07 0.20 -0.13 0.06 0.40 -0.12 34 35 36 A' A' A" Frequencies -- 1270.4846 1329.4339 1331.2452 Red. masses -- 3.1803 9.9046 1.4931 Frc consts -- 3.0245 10.3138 1.5590 IR Inten -- 18.2409 172.9800 0.0784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.16 -0.14 -0.02 0.01 0.02 0.01 -0.10 -0.06 2 6 -0.01 0.16 0.14 -0.02 0.01 -0.02 -0.01 0.10 -0.06 3 6 -0.01 0.07 0.05 0.00 -0.01 0.00 0.00 0.04 0.02 4 6 0.01 -0.08 -0.04 0.00 0.01 0.01 0.00 -0.01 0.04 5 6 0.01 -0.08 0.04 0.00 0.01 -0.01 0.00 0.01 0.04 6 6 -0.01 0.07 -0.05 0.00 -0.01 0.00 0.00 -0.04 0.02 7 6 0.00 -0.18 0.03 -0.03 0.05 0.01 0.00 0.06 0.02 8 6 0.00 -0.18 -0.03 -0.03 0.05 -0.01 0.00 -0.06 0.02 9 1 0.05 -0.35 0.06 -0.01 -0.01 0.00 0.07 -0.57 0.03 10 1 0.02 -0.13 -0.11 0.00 -0.02 -0.02 0.02 -0.18 -0.24 11 1 0.02 -0.13 0.11 0.00 -0.02 0.02 -0.02 0.18 -0.24 12 1 0.05 -0.35 -0.06 -0.01 -0.01 0.00 -0.07 0.57 0.03 13 1 0.04 0.21 0.16 -0.07 -0.47 -0.19 0.00 -0.09 -0.11 14 1 0.04 0.21 -0.16 -0.07 -0.47 0.19 0.00 0.09 -0.11 15 16 0.02 0.02 0.00 0.35 -0.14 0.00 0.00 0.00 0.00 16 8 -0.05 -0.01 0.00 -0.37 -0.05 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 -0.26 0.30 0.00 0.00 0.00 0.00 18 1 0.10 0.32 0.24 0.05 0.08 0.07 -0.04 -0.19 -0.07 19 1 0.10 0.32 -0.24 0.05 0.08 -0.07 0.04 0.19 -0.07 37 38 39 A' A" A' Frequencies -- 1353.7953 1474.6481 1482.0107 Red. masses -- 5.2128 1.1154 1.1319 Frc consts -- 5.6289 1.4290 1.4647 IR Inten -- 0.0735 4.2401 1.2718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.17 0.23 0.01 -0.02 0.00 0.00 -0.02 0.02 2 6 -0.02 0.17 -0.23 -0.01 0.02 0.00 0.00 -0.02 -0.02 3 6 0.03 -0.22 0.01 0.00 -0.01 0.02 0.00 0.02 0.01 4 6 -0.01 0.10 0.21 0.00 -0.02 -0.02 0.00 -0.01 -0.01 5 6 -0.01 0.10 -0.21 0.00 0.02 -0.02 0.00 -0.01 0.01 6 6 0.03 -0.22 -0.01 0.00 0.01 0.02 0.00 0.02 -0.01 7 6 0.00 -0.08 -0.03 0.01 -0.02 0.05 -0.01 0.03 -0.06 8 6 0.00 -0.08 0.03 -0.01 0.02 0.05 -0.01 0.03 0.06 9 1 0.00 0.03 0.01 0.00 0.04 0.02 0.01 -0.05 0.01 10 1 0.02 -0.19 -0.28 -0.01 0.05 0.11 0.00 0.00 0.01 11 1 0.02 -0.19 0.28 0.01 -0.05 0.11 0.00 0.00 -0.01 12 1 0.00 0.03 -0.01 0.00 -0.04 0.02 0.01 -0.05 -0.01 13 1 -0.02 0.15 0.19 0.19 0.14 -0.44 -0.19 -0.13 0.45 14 1 -0.02 0.15 -0.19 -0.19 -0.14 -0.44 -0.19 -0.13 -0.45 15 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 0.33 0.13 -0.38 0.14 -0.26 0.39 -0.14 0.26 19 1 0.08 0.33 -0.13 0.38 -0.14 -0.26 0.39 -0.14 -0.26 40 41 42 A" A' A' Frequencies -- 1506.3753 1530.4884 1636.1067 Red. masses -- 2.2986 2.4243 5.8878 Frc consts -- 3.0731 3.3458 9.2859 IR Inten -- 7.5484 18.9201 0.7061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 0.05 -0.01 0.08 -0.15 0.01 -0.09 -0.27 2 6 0.02 -0.13 0.05 -0.01 0.08 0.15 0.01 -0.09 0.27 3 6 0.00 0.02 -0.09 0.02 -0.17 0.00 0.00 0.03 -0.16 4 6 -0.01 0.13 0.11 -0.01 0.05 -0.07 -0.01 0.08 0.33 5 6 0.01 -0.13 0.11 -0.01 0.05 0.07 -0.01 0.08 -0.33 6 6 0.00 -0.02 -0.09 0.02 -0.17 0.00 0.00 0.03 0.16 7 6 0.01 -0.05 0.01 0.00 -0.01 0.02 0.00 0.02 0.02 8 6 -0.01 0.05 0.01 0.00 -0.01 -0.02 0.00 0.02 -0.02 9 1 0.01 -0.08 -0.12 -0.07 0.56 0.00 0.01 -0.10 -0.17 10 1 0.02 -0.24 -0.55 -0.02 0.19 0.16 0.03 -0.31 -0.33 11 1 -0.02 0.24 -0.55 -0.02 0.19 -0.16 0.03 -0.31 0.33 12 1 -0.01 0.08 -0.12 -0.07 0.56 0.00 0.01 -0.10 0.17 13 1 0.07 0.07 -0.12 -0.04 -0.09 0.09 -0.03 -0.07 0.05 14 1 -0.07 -0.07 -0.12 -0.04 -0.09 -0.09 -0.03 -0.07 -0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.13 0.13 -0.07 0.09 -0.13 0.07 0.07 -0.14 0.04 19 1 0.13 -0.13 -0.07 0.09 -0.13 -0.07 0.07 -0.14 -0.04 43 44 45 A" A" A' Frequencies -- 1665.6194 3081.1344 3081.9456 Red. masses -- 6.1313 1.0593 1.0595 Frc consts -- 10.0219 5.9252 5.9293 IR Inten -- 0.0746 2.3378 5.3723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.25 0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.25 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.19 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.19 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.03 0.00 0.03 -0.02 0.04 -0.03 0.02 -0.04 8 6 -0.01 0.03 0.00 -0.03 0.02 0.04 -0.03 0.02 0.04 9 1 0.05 -0.44 0.00 0.00 0.00 0.01 0.00 0.00 0.01 10 1 0.00 -0.02 0.25 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.02 0.25 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.44 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 13 1 0.00 -0.01 0.01 -0.56 0.12 -0.16 0.56 -0.12 0.17 14 1 0.00 0.01 0.01 0.56 -0.12 -0.16 0.56 -0.12 -0.17 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.06 0.01 0.25 0.06 -0.28 -0.25 -0.06 0.28 19 1 0.01 -0.06 0.01 -0.25 -0.06 -0.28 -0.25 -0.06 -0.28 46 47 48 A' A" A" Frequencies -- 3143.3745 3143.4522 3186.3066 Red. masses -- 1.1066 1.1057 1.0859 Frc consts -- 6.4420 6.4373 6.4956 IR Inten -- 0.5494 0.0779 2.1917 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 7 6 0.06 0.00 -0.03 -0.06 0.00 0.03 0.00 0.00 0.00 8 6 0.06 0.00 0.03 0.06 0.00 0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.50 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.43 -0.25 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.43 -0.25 12 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.50 13 1 -0.34 0.08 -0.11 0.35 -0.08 0.11 0.00 0.00 0.00 14 1 -0.34 0.08 0.11 -0.35 0.08 0.11 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.38 -0.10 0.45 0.38 0.10 -0.45 -0.01 0.00 0.01 19 1 -0.38 -0.10 -0.45 -0.38 -0.10 -0.45 0.01 0.00 0.01 49 50 51 A' A" A' Frequencies -- 3191.9482 3202.1684 3213.9048 Red. masses -- 1.0892 1.0932 1.0974 Frc consts -- 6.5384 6.6046 6.6788 IR Inten -- 1.9416 22.5803 20.0987 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.03 4 6 0.00 -0.02 0.01 0.00 -0.04 0.02 0.01 -0.05 0.03 5 6 0.00 -0.02 -0.01 0.00 0.04 0.02 0.01 -0.05 -0.03 6 6 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.64 -0.01 0.00 -0.50 0.00 0.00 -0.29 10 1 -0.03 0.25 -0.15 -0.05 0.43 -0.25 -0.06 0.55 -0.32 11 1 -0.03 0.25 0.15 0.05 -0.43 -0.25 -0.06 0.55 0.32 12 1 0.01 0.00 -0.64 0.01 0.00 -0.50 0.00 0.00 0.29 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 0.01 0.00 0.01 0.00 0.00 -0.01 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 721.664132702.404863016.22748 X 0.00505 0.00000 0.99999 Y 0.99999 0.00000 -0.00505 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12002 0.03205 0.02872 Rotational constants (GHZ): 2.50080 0.66783 0.59834 Zero-point vibrational energy 384456.7 (Joules/Mol) 91.88735 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 81.86 212.17 342.56 354.74 433.62 (Kelvin) 453.66 503.72 621.23 662.64 728.12 758.24 807.69 896.89 988.30 1026.12 1095.93 1124.93 1136.75 1243.08 1269.21 1327.05 1330.05 1379.21 1428.21 1527.83 1585.30 1609.37 1639.83 1643.30 1715.99 1721.33 1761.98 1769.56 1827.94 1912.76 1915.36 1947.81 2121.69 2132.28 2167.34 2202.03 2353.99 2396.45 4433.06 4434.23 4522.61 4522.72 4584.38 4592.50 4607.20 4624.09 Zero-point correction= 0.146432 (Hartree/Particle) Thermal correction to Energy= 0.155228 Thermal correction to Enthalpy= 0.156172 Thermal correction to Gibbs Free Energy= 0.112158 Sum of electronic and zero-point Energies= -858.099500 Sum of electronic and thermal Energies= -858.090704 Sum of electronic and thermal Enthalpies= -858.089760 Sum of electronic and thermal Free Energies= -858.133774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.407 35.181 92.635 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.154 Vibrational 95.630 29.219 21.216 Vibration 1 0.596 1.975 4.562 Vibration 2 0.617 1.905 2.705 Vibration 3 0.656 1.782 1.817 Vibration 4 0.661 1.768 1.755 Vibration 5 0.693 1.671 1.409 Vibration 6 0.703 1.644 1.334 Vibration 7 0.727 1.575 1.166 Vibration 8 0.793 1.401 0.853 Vibration 9 0.818 1.338 0.764 Vibration 10 0.861 1.237 0.643 Vibration 11 0.882 1.190 0.594 Vibration 12 0.917 1.115 0.521 Q Log10(Q) Ln(Q) Total Bot 0.257573D-51 -51.589099 -118.788290 Total V=0 0.581726D+16 15.764719 36.299606 Vib (Bot) 0.346550D-65 -65.460234 -150.727760 Vib (Bot) 1 0.363066D+01 0.559986 1.289415 Vib (Bot) 2 0.137604D+01 0.138632 0.319213 Vib (Bot) 3 0.824261D+00 -0.083935 -0.193268 Vib (Bot) 4 0.792881D+00 -0.100792 -0.232082 Vib (Bot) 5 0.630518D+00 -0.200303 -0.461214 Vib (Bot) 6 0.597842D+00 -0.223414 -0.514430 Vib (Bot) 7 0.526948D+00 -0.278232 -0.640653 Vib (Bot) 8 0.402983D+00 -0.394714 -0.908862 Vib (Bot) 9 0.369138D+00 -0.432812 -0.996586 Vib (Bot) 10 0.323008D+00 -0.490787 -1.130078 Vib (Bot) 11 0.304317D+00 -0.516674 -1.189686 Vib (Bot) 12 0.276489D+00 -0.558322 -1.285583 Vib (V=0) 0.782678D+02 1.893583 4.360137 Vib (V=0) 1 0.416493D+01 0.619608 1.426699 Vib (V=0) 2 0.196407D+01 0.293157 0.675018 Vib (V=0) 3 0.146406D+01 0.165558 0.381212 Vib (V=0) 4 0.143737D+01 0.157568 0.362814 Vib (V=0) 5 0.130471D+01 0.115513 0.265978 Vib (V=0) 6 0.127937D+01 0.106995 0.246366 Vib (V=0) 7 0.122641D+01 0.088636 0.204093 Vib (V=0) 8 0.114218D+01 0.057735 0.132939 Vib (V=0) 9 0.112150D+01 0.049799 0.114667 Vib (V=0) 10 0.109526D+01 0.039517 0.090992 Vib (V=0) 11 0.108533D+01 0.035561 0.081882 Vib (V=0) 12 0.107135D+01 0.029933 0.068924 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.868203D+06 5.938621 13.674181 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005431 0.000036954 0.000003238 2 6 0.000005433 -0.000036954 0.000003227 3 6 0.000056547 -0.000001733 0.000000277 4 6 -0.000033720 0.000064643 0.000001479 5 6 -0.000033716 -0.000064646 0.000001460 6 6 0.000056547 0.000001737 0.000000278 7 6 -0.000013137 -0.000043657 -0.000010442 8 6 -0.000013139 0.000043659 -0.000010429 9 1 -0.000004099 -0.000002044 0.000000523 10 1 0.000000479 -0.000009314 0.000000127 11 1 0.000000479 0.000009314 0.000000130 12 1 -0.000004100 0.000002043 0.000000524 13 1 -0.000003372 0.000015970 -0.000010577 14 1 -0.000003371 -0.000015967 -0.000010582 15 16 -0.000041494 -0.000000005 0.000024207 16 8 -0.000001570 -0.000000005 0.000030443 17 8 0.000049086 0.000000007 -0.000039861 18 1 -0.000011142 0.000014126 0.000007990 19 1 -0.000011141 -0.000014129 0.000007986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064646 RMS 0.000024137 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062760 RMS 0.000011538 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00146 0.00690 0.01100 0.01673 0.01754 Eigenvalues --- 0.01971 0.02164 0.02493 0.02750 0.02767 Eigenvalues --- 0.02930 0.03248 0.04519 0.04570 0.05598 Eigenvalues --- 0.05826 0.06437 0.06612 0.07797 0.10255 Eigenvalues --- 0.11129 0.11487 0.11679 0.12423 0.12573 Eigenvalues --- 0.12661 0.15415 0.16278 0.17728 0.19257 Eigenvalues --- 0.19293 0.20861 0.23006 0.27752 0.27807 Eigenvalues --- 0.31028 0.33961 0.33979 0.34791 0.34821 Eigenvalues --- 0.35847 0.35989 0.36091 0.36321 0.38612 Eigenvalues --- 0.41914 0.45999 0.47480 0.51030 0.58473 Eigenvalues --- 0.59841 Angle between quadratic step and forces= 54.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008573 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.75D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65761 0.00001 0.00000 0.00006 0.00006 2.65768 R2 2.63803 -0.00002 0.00000 -0.00009 -0.00009 2.63794 R3 2.84794 -0.00003 0.00000 -0.00010 -0.00010 2.84785 R4 2.63803 -0.00002 0.00000 -0.00009 -0.00009 2.63794 R5 2.84794 -0.00003 0.00000 -0.00010 -0.00010 2.84785 R6 2.63621 0.00004 0.00000 0.00013 0.00013 2.63634 R7 2.05384 0.00000 0.00000 0.00001 0.00001 2.05384 R8 2.64108 -0.00004 0.00000 -0.00014 -0.00014 2.64094 R9 2.05284 0.00000 0.00000 0.00001 0.00001 2.05285 R10 2.63621 0.00004 0.00000 0.00013 0.00013 2.63634 R11 2.05284 0.00000 0.00000 0.00001 0.00001 2.05285 R12 2.05384 0.00000 0.00000 0.00001 0.00001 2.05384 R13 2.06976 0.00001 0.00000 0.00004 0.00004 2.06979 R14 3.47758 0.00001 0.00000 0.00003 0.00003 3.47761 R15 2.06639 0.00001 0.00000 0.00005 0.00005 2.06644 R16 2.06976 0.00001 0.00000 0.00004 0.00004 2.06979 R17 3.47758 0.00001 0.00000 0.00003 0.00003 3.47761 R18 2.06639 0.00001 0.00000 0.00005 0.00005 2.06644 R19 2.77829 0.00003 0.00000 0.00005 0.00005 2.77834 R20 2.77701 0.00006 0.00000 0.00010 0.00010 2.77712 A1 2.09452 0.00000 0.00000 -0.00001 -0.00001 2.09451 A2 2.01209 0.00000 0.00000 0.00000 0.00000 2.01208 A3 2.17655 0.00000 0.00000 0.00001 0.00001 2.17656 A4 2.09452 0.00000 0.00000 -0.00001 -0.00001 2.09451 A5 2.01209 0.00000 0.00000 0.00000 0.00000 2.01208 A6 2.17655 0.00000 0.00000 0.00001 0.00001 2.17656 A7 2.09006 0.00000 0.00000 0.00003 0.00003 2.09009 A8 2.09507 0.00000 0.00000 0.00005 0.00005 2.09512 A9 2.09805 -0.00001 0.00000 -0.00007 -0.00007 2.09797 A10 2.09855 0.00000 0.00000 -0.00002 -0.00002 2.09853 A11 2.09037 -0.00001 0.00000 -0.00010 -0.00010 2.09028 A12 2.09423 0.00001 0.00000 0.00011 0.00011 2.09434 A13 2.09855 0.00000 0.00000 -0.00002 -0.00002 2.09853 A14 2.09423 0.00001 0.00000 0.00011 0.00011 2.09434 A15 2.09037 -0.00001 0.00000 -0.00010 -0.00010 2.09028 A16 2.09006 0.00000 0.00000 0.00003 0.00003 2.09009 A17 2.09507 0.00000 0.00000 0.00005 0.00005 2.09512 A18 2.09805 -0.00001 0.00000 -0.00007 -0.00007 2.09797 A19 1.98334 0.00000 0.00000 0.00004 0.00004 1.98338 A20 1.81762 0.00000 0.00000 0.00002 0.00002 1.81764 A21 1.99511 -0.00001 0.00000 -0.00016 -0.00016 1.99494 A22 1.86650 0.00001 0.00000 0.00015 0.00015 1.86666 A23 1.91039 0.00000 0.00000 -0.00007 -0.00007 1.91032 A24 1.88144 0.00001 0.00000 0.00005 0.00005 1.88149 A25 1.98334 0.00000 0.00000 0.00004 0.00004 1.98338 A26 1.81762 0.00000 0.00000 0.00002 0.00002 1.81764 A27 1.99511 -0.00001 0.00000 -0.00016 -0.00016 1.99494 A28 1.86650 0.00001 0.00000 0.00015 0.00015 1.86666 A29 1.91039 0.00000 0.00000 -0.00007 -0.00007 1.91032 A30 1.88144 0.00001 0.00000 0.00005 0.00005 1.88149 A31 1.64216 -0.00001 0.00000 -0.00003 -0.00003 1.64213 A32 1.89626 0.00000 0.00000 -0.00001 -0.00001 1.89624 A33 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A34 1.89626 0.00000 0.00000 -0.00001 -0.00001 1.89624 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 2.10574 0.00000 0.00000 0.00004 0.00004 2.10578 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13360 0.00000 0.00000 0.00008 0.00008 -3.13352 D3 3.13360 0.00000 0.00000 -0.00008 -0.00008 3.13352 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01080 0.00000 0.00000 -0.00001 -0.00001 -0.01081 D6 3.12864 0.00000 0.00000 -0.00002 -0.00002 3.12861 D7 3.13959 0.00000 0.00000 0.00007 0.00007 3.13966 D8 -0.00416 0.00000 0.00000 0.00006 0.00006 -0.00410 D9 1.71917 0.00001 0.00000 0.00021 0.00021 1.71938 D10 -0.30536 0.00000 0.00000 0.00000 0.00000 -0.30536 D11 -2.35384 -0.00001 0.00000 0.00001 0.00001 -2.35383 D12 -1.43085 0.00001 0.00000 0.00013 0.00013 -1.43072 D13 2.82781 0.00000 0.00000 -0.00008 -0.00008 2.82773 D14 0.77933 -0.00001 0.00000 -0.00007 -0.00007 0.77926 D15 0.01080 0.00000 0.00000 0.00001 0.00001 0.01081 D16 -3.12864 0.00000 0.00000 0.00002 0.00002 -3.12861 D17 -3.13959 0.00000 0.00000 -0.00007 -0.00007 -3.13966 D18 0.00416 0.00000 0.00000 -0.00006 -0.00006 0.00410 D19 -1.71917 -0.00001 0.00000 -0.00021 -0.00021 -1.71938 D20 0.30536 0.00000 0.00000 0.00000 0.00000 0.30536 D21 2.35384 0.00001 0.00000 -0.00001 -0.00001 2.35383 D22 1.43085 -0.00001 0.00000 -0.00013 -0.00013 1.43072 D23 -2.82781 0.00000 0.00000 0.00008 0.00008 -2.82773 D24 -0.77933 0.00001 0.00000 0.00007 0.00007 -0.77926 D25 -0.01083 0.00000 0.00000 -0.00001 -0.00001 -0.01084 D26 3.13943 0.00000 0.00000 -0.00001 -0.00001 3.13942 D27 3.12861 0.00000 0.00000 -0.00002 -0.00002 3.12858 D28 -0.00432 0.00000 0.00000 -0.00002 -0.00002 -0.00434 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13291 D31 3.13291 0.00000 0.00000 0.00000 0.00000 3.13291 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.01083 0.00000 0.00000 0.00001 0.00001 0.01084 D34 -3.12861 0.00000 0.00000 0.00002 0.00002 -3.12858 D35 -3.13943 0.00000 0.00000 0.00001 0.00001 -3.13942 D36 0.00432 0.00000 0.00000 0.00002 0.00002 0.00434 D37 0.41034 0.00000 0.00000 0.00000 0.00000 0.41034 D38 -1.53135 0.00001 0.00000 0.00003 0.00003 -1.53132 D39 2.40078 0.00000 0.00000 -0.00002 -0.00002 2.40076 D40 -1.69447 0.00000 0.00000 -0.00013 -0.00013 -1.69460 D41 2.64703 0.00000 0.00000 -0.00011 -0.00011 2.64692 D42 0.29597 0.00000 0.00000 -0.00015 -0.00015 0.29582 D43 2.53595 0.00000 0.00000 -0.00016 -0.00016 2.53580 D44 0.59427 0.00000 0.00000 -0.00013 -0.00013 0.59414 D45 -1.75679 -0.00001 0.00000 -0.00017 -0.00017 -1.75696 D46 -0.41034 0.00000 0.00000 0.00000 0.00000 -0.41034 D47 1.53135 -0.00001 0.00000 -0.00003 -0.00003 1.53132 D48 -2.40078 0.00000 0.00000 0.00002 0.00002 -2.40076 D49 1.69447 0.00000 0.00000 0.00013 0.00013 1.69460 D50 -2.64703 0.00000 0.00000 0.00011 0.00011 -2.64692 D51 -0.29597 0.00000 0.00000 0.00015 0.00015 -0.29582 D52 -2.53595 0.00000 0.00000 0.00016 0.00016 -2.53580 D53 -0.59427 0.00000 0.00000 0.00013 0.00013 -0.59414 D54 1.75679 0.00001 0.00000 0.00017 0.00017 1.75696 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000384 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-3.026446D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 -DE/DX = 0.0 ! ! R2 R(1,6) 1.396 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5071 -DE/DX = 0.0 ! ! R4 R(2,3) 1.396 -DE/DX = 0.0 ! ! R5 R(2,8) 1.5071 -DE/DX = 0.0 ! ! R6 R(3,4) 1.395 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0868 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3976 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.395 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0863 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0868 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0953 -DE/DX = 0.0 ! ! R14 R(7,15) 1.8403 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0935 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0953 -DE/DX = 0.0 ! ! R17 R(8,15) 1.8403 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0935 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4702 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4695 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.0073 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.2841 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.7069 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0073 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.2841 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.7069 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.7518 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0389 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.2092 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2379 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.7695 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9906 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2379 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9906 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.7695 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7518 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0389 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.2092 -DE/DX = 0.0 ! ! A19 A(1,7,13) 113.6371 -DE/DX = 0.0 ! ! A20 A(1,7,15) 104.142 -DE/DX = 0.0 ! ! A21 A(1,7,18) 114.3111 -DE/DX = 0.0 ! ! A22 A(13,7,15) 106.9428 -DE/DX = 0.0 ! ! A23 A(13,7,18) 109.457 -DE/DX = 0.0 ! ! A24 A(15,7,18) 107.7987 -DE/DX = 0.0 ! ! A25 A(2,8,14) 113.6371 -DE/DX = 0.0 ! ! A26 A(2,8,15) 104.142 -DE/DX = 0.0 ! ! A27 A(2,8,19) 114.3111 -DE/DX = 0.0 ! ! A28 A(14,8,15) 106.9428 -DE/DX = 0.0 ! ! A29 A(14,8,19) 109.457 -DE/DX = 0.0 ! ! A30 A(15,8,19) 107.7987 -DE/DX = 0.0 ! ! A31 A(7,15,8) 94.089 -DE/DX = 0.0 ! ! A32 A(7,15,16) 108.6475 -DE/DX = 0.0 ! ! A33 A(7,15,17) 110.7743 -DE/DX = 0.0 ! ! A34 A(8,15,16) 108.6475 -DE/DX = 0.0 ! ! A35 A(8,15,17) 110.7743 -DE/DX = 0.0 ! ! A36 A(16,15,17) 120.6498 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.5419 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.5419 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6188 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.2576 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.8851 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.2386 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 98.501 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -17.4958 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -134.8651 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -81.9816 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 162.0217 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 44.6523 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.6188 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.2576 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -179.8851 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.2386 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -98.501 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 17.4958 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 134.8651 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 81.9816 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -162.0217 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -44.6523 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.6203 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.8761 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.2559 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.2477 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.5025 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.5025 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.6203 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.2559 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.8761 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.2477 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 23.5106 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -87.7399 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 137.5546 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -97.0861 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 151.6635 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 16.958 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 145.2995 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) 34.049 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) -100.6565 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -23.5106 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 87.7399 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -137.5546 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 97.0861 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -151.6635 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -16.958 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -145.2995 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) -34.049 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 21 16:27:12 2017.