Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023171/Gau-26136.inp" -scrdir="/home/scan-user-1/run/10023171/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26137. 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 23-Nov-2016 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3095549.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 3.01047 0.2717 -0.593 C 2.13035 1.19743 -0.14333 C 0.58466 -0.60648 0.64636 C 1.56567 -1.55529 0.12465 C 2.71873 -1.1395 -0.45121 H 3.94738 0.55314 -1.06841 H 2.32773 2.26495 -0.24791 H 1.33718 -2.61445 0.2362 H 3.45783 -1.8488 -0.82413 C -0.63156 -1.04448 1.1057 H -0.8895 -2.09571 1.12566 H -1.24724 -0.46889 1.78909 C -0.04293 1.76563 0.85124 H -0.86742 1.59245 1.53322 H 0.0666 2.8052 0.56511 C 0.88535 0.81544 0.51384 S -1.98396 -0.16855 -0.60387 O -3.25494 -0.65123 -0.16747 O -1.45927 1.1865 -0.55409 Add virtual bond connecting atoms O19 and C13 Dist= 3.93D+00. Add virtual bond connecting atoms O19 and H14 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0906 calculate D2E/DX2 analytically ! ! R5 R(2,16) 1.4587 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4611 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.4594 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3543 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0893 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0826 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0839 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.3705 calculate D2E/DX2 analytically ! ! R17 R(13,19) 2.0776 calculate D2E/DX2 analytically ! ! R18 R(14,19) 2.2072 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4279 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4539 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.1836 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.8771 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 117.9392 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 121.3092 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 121.6883 calculate D2E/DX2 analytically ! ! A6 A(7,2,16) 116.9995 calculate D2E/DX2 analytically ! ! A7 A(4,3,10) 120.4957 calculate D2E/DX2 analytically ! ! A8 A(4,3,16) 117.5128 calculate D2E/DX2 analytically ! ! A9 A(10,3,16) 121.6099 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.6091 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 117.0028 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.3785 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 120.8243 calculate D2E/DX2 analytically ! ! A14 A(1,5,9) 117.6463 calculate D2E/DX2 analytically ! ! A15 A(4,5,9) 121.5294 calculate D2E/DX2 analytically ! ! A16 A(3,10,11) 121.8314 calculate D2E/DX2 analytically ! ! A17 A(3,10,12) 122.9939 calculate D2E/DX2 analytically ! ! A18 A(11,10,12) 111.61 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 113.3436 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 124.0087 calculate D2E/DX2 analytically ! ! A21 A(15,13,16) 122.1114 calculate D2E/DX2 analytically ! ! A22 A(15,13,19) 99.073 calculate D2E/DX2 analytically ! ! A23 A(16,13,19) 95.852 calculate D2E/DX2 analytically ! ! A24 A(2,16,3) 118.1579 calculate D2E/DX2 analytically ! ! A25 A(2,16,13) 120.4931 calculate D2E/DX2 analytically ! ! A26 A(3,16,13) 120.9031 calculate D2E/DX2 analytically ! ! A27 A(18,17,19) 128.7415 calculate D2E/DX2 analytically ! ! A28 A(13,19,17) 121.9359 calculate D2E/DX2 analytically ! ! A29 A(14,19,17) 107.4908 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,7) -179.4996 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,16) 1.163 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,7) 0.3845 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,16) -178.9529 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 0.28 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -179.7669 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,4) -179.6086 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,9) 0.3445 calculate D2E/DX2 analytically ! ! D9 D(1,2,16,3) -1.6874 calculate D2E/DX2 analytically ! ! D10 D(1,2,16,13) -174.0941 calculate D2E/DX2 analytically ! ! D11 D(7,2,16,3) 178.9479 calculate D2E/DX2 analytically ! ! D12 D(7,2,16,13) 6.5412 calculate D2E/DX2 analytically ! ! D13 D(10,3,4,5) 173.5903 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,8) -7.5292 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,5) 0.5679 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,8) 179.4485 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,11) 1.9322 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,12) 158.8407 calculate D2E/DX2 analytically ! ! D19 D(16,3,10,11) 174.664 calculate D2E/DX2 analytically ! ! D20 D(16,3,10,12) -28.4275 calculate D2E/DX2 analytically ! ! D21 D(4,3,16,2) 0.809 calculate D2E/DX2 analytically ! ! D22 D(4,3,16,13) 173.1832 calculate D2E/DX2 analytically ! ! D23 D(10,3,16,2) -172.1307 calculate D2E/DX2 analytically ! ! D24 D(10,3,16,13) 0.2434 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,1) -1.1481 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) 178.9007 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,1) -179.9798 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) 0.0689 calculate D2E/DX2 analytically ! ! D29 D(14,13,16,2) -165.2307 calculate D2E/DX2 analytically ! ! D30 D(14,13,16,3) 22.5729 calculate D2E/DX2 analytically ! ! D31 D(15,13,16,2) 5.8048 calculate D2E/DX2 analytically ! ! D32 D(15,13,16,3) -166.3916 calculate D2E/DX2 analytically ! ! D33 D(19,13,16,2) 110.3695 calculate D2E/DX2 analytically ! ! D34 D(19,13,16,3) -61.827 calculate D2E/DX2 analytically ! ! D35 D(15,13,19,17) -179.4651 calculate D2E/DX2 analytically ! ! D36 D(16,13,19,17) 56.6525 calculate D2E/DX2 analytically ! ! D37 D(18,17,19,13) 104.2805 calculate D2E/DX2 analytically ! ! D38 D(18,17,19,14) 76.2938 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010474 0.271695 -0.592997 2 6 0 2.130347 1.197431 -0.143329 3 6 0 0.584660 -0.606484 0.646357 4 6 0 1.565670 -1.555291 0.124646 5 6 0 2.718729 -1.139497 -0.451207 6 1 0 3.947384 0.553135 -1.068412 7 1 0 2.327732 2.264950 -0.247905 8 1 0 1.337183 -2.614454 0.236196 9 1 0 3.457826 -1.848803 -0.824129 10 6 0 -0.631556 -1.044477 1.105700 11 1 0 -0.889502 -2.095712 1.125660 12 1 0 -1.247236 -0.468885 1.789094 13 6 0 -0.042932 1.765633 0.851240 14 1 0 -0.867419 1.592452 1.533222 15 1 0 0.066597 2.805199 0.565108 16 6 0 0.885349 0.815443 0.513842 17 16 0 -1.983960 -0.168549 -0.603871 18 8 0 -3.254936 -0.651231 -0.167465 19 8 0 -1.459271 1.186504 -0.554087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354183 0.000000 3 C 2.862127 2.503370 0.000000 4 C 2.437283 2.822791 1.461095 0.000000 5 C 1.447993 2.429447 2.458251 1.354266 0.000000 6 H 1.087671 2.138345 3.948805 3.397265 2.180720 7 H 2.135015 1.090639 3.476081 3.913282 3.432852 8 H 3.437633 3.911984 2.183224 1.089255 2.134641 9 H 2.179463 3.391936 3.458434 2.136955 1.090161 10 C 4.228742 3.770190 1.371866 2.459919 3.695592 11 H 4.875265 4.644848 2.149578 2.705911 4.052183 12 H 4.934664 4.233076 2.163475 3.444286 4.604079 13 C 3.693367 2.456657 2.462273 3.760861 4.214608 14 H 4.615546 3.457378 2.780357 4.220461 4.925643 15 H 4.052932 2.710326 3.451749 4.631965 4.860795 16 C 2.457013 1.458701 1.459401 2.496936 2.848577 17 S 5.013811 4.359532 2.890098 3.879905 4.804303 18 O 6.347301 5.693804 3.925150 4.913339 6.000299 19 O 4.562566 3.613059 2.972125 4.138645 4.782944 6 7 8 9 10 6 H 0.000000 7 H 2.495359 0.000000 8 H 4.306828 5.002412 0.000000 9 H 2.463462 4.304894 2.491513 0.000000 10 C 5.314680 4.641329 2.663982 4.592845 0.000000 11 H 5.935133 5.590407 2.453236 4.770944 1.082603 12 H 6.016140 4.940002 3.700565 5.556142 1.085079 13 C 4.591061 2.660354 4.633374 5.303425 2.882351 14 H 5.570548 3.719362 4.923475 6.008917 2.681753 15 H 4.775007 2.462842 5.576308 5.923694 3.949641 16 C 3.456645 2.182154 3.470653 3.937767 2.471963 17 S 5.993118 4.963801 4.209294 5.699544 2.349230 18 O 7.357691 6.298949 5.010463 6.850296 2.942399 19 O 5.467870 3.949454 4.784557 5.784795 2.901255 11 12 13 14 15 11 H 0.000000 12 H 1.792954 0.000000 13 C 3.962571 2.706102 0.000000 14 H 3.710680 2.111597 1.083914 0.000000 15 H 5.024666 3.734157 1.083774 1.811184 0.000000 16 C 3.463992 2.797085 1.370549 2.171422 2.152234 17 S 2.811240 2.521754 3.102579 2.985792 3.796640 18 O 3.058427 2.809312 4.146801 3.691434 4.849346 19 O 3.730835 2.876764 2.077583 2.207247 2.490190 16 17 18 19 16 C 0.000000 17 S 3.232717 0.000000 18 O 4.444915 1.427870 0.000000 19 O 2.602960 1.453941 2.598299 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010474 0.271695 -0.592997 2 6 0 2.130347 1.197431 -0.143329 3 6 0 0.584660 -0.606484 0.646357 4 6 0 1.565670 -1.555291 0.124646 5 6 0 2.718729 -1.139497 -0.451207 6 1 0 3.947384 0.553135 -1.068412 7 1 0 2.327732 2.264950 -0.247905 8 1 0 1.337183 -2.614454 0.236196 9 1 0 3.457826 -1.848803 -0.824129 10 6 0 -0.631556 -1.044477 1.105700 11 1 0 -0.889502 -2.095712 1.125660 12 1 0 -1.247236 -0.468885 1.789094 13 6 0 -0.042932 1.765633 0.851240 14 1 0 -0.867419 1.592452 1.533222 15 1 0 0.066597 2.805199 0.565108 16 6 0 0.885349 0.815443 0.513842 17 16 0 -1.983960 -0.168549 -0.603871 18 8 0 -3.254936 -0.651231 -0.167465 19 8 0 -1.459271 1.186504 -0.554087 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112350 0.6908526 0.5919504 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 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 691.7811886994 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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. Keep R1 ints in memory in canonical form, NReq=151356049. 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) = -858.172126997 A.U. after 17 cycles NFock= 17 Conv=0.63D-08 -V/T= 2.0062 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 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=151239617. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 54 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 2.59D-01 1.36D-01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 3.23D-02 5.48D-02. 54 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 2.38D-04 2.63D-03. 54 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 7.05D-07 1.37D-04. 54 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 1.10D-09 4.54D-06. 54 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 1.52D-12 1.19D-07. 7 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 1.53D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 331 with 60 vectors. 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 -- -89.01904 -19.16941 -19.14261 -10.23156 -10.22382 Alpha occ. eigenvalues -- -10.21389 -10.21034 -10.20907 -10.20884 -10.20548 Alpha occ. eigenvalues -- -10.20316 -8.05965 -6.02426 -6.02204 -6.01802 Alpha occ. eigenvalues -- -1.10141 -1.01754 -0.87461 -0.80071 -0.78702 Alpha occ. eigenvalues -- -0.71988 -0.67143 -0.61002 -0.60313 -0.57171 Alpha occ. eigenvalues -- -0.52319 -0.50327 -0.48482 -0.46911 -0.45221 Alpha occ. eigenvalues -- -0.44998 -0.43757 -0.43391 -0.42432 -0.40571 Alpha occ. eigenvalues -- -0.37863 -0.36943 -0.34871 -0.34375 -0.32426 Alpha occ. eigenvalues -- -0.30662 -0.27684 -0.25686 -0.20771 Alpha virt. eigenvalues -- -0.08412 -0.04294 0.00734 0.03726 0.07755 Alpha virt. eigenvalues -- 0.08765 0.09801 0.11073 0.13783 0.14178 Alpha virt. eigenvalues -- 0.15635 0.16394 0.17041 0.18756 0.21067 Alpha virt. eigenvalues -- 0.23450 0.27186 0.30381 0.31020 0.31797 Alpha virt. eigenvalues -- 0.32999 0.35860 0.39789 0.41955 0.46776 Alpha virt. eigenvalues -- 0.47130 0.48065 0.48824 0.50321 0.51445 Alpha virt. eigenvalues -- 0.54612 0.56255 0.56846 0.58374 0.59319 Alpha virt. eigenvalues -- 0.60856 0.61883 0.62874 0.63928 0.64994 Alpha virt. eigenvalues -- 0.65626 0.67650 0.69460 0.71883 0.76632 Alpha virt. eigenvalues -- 0.79870 0.80728 0.81281 0.82407 0.82736 Alpha virt. eigenvalues -- 0.82987 0.85141 0.86344 0.88120 0.90585 Alpha virt. eigenvalues -- 0.92456 0.94016 0.94904 0.96922 1.00176 Alpha virt. eigenvalues -- 1.01087 1.01284 1.04945 1.06779 1.08208 Alpha virt. eigenvalues -- 1.08951 1.11234 1.13812 1.17477 1.17785 Alpha virt. eigenvalues -- 1.19435 1.22745 1.26174 1.28051 1.32979 Alpha virt. eigenvalues -- 1.35594 1.37639 1.41739 1.43422 1.44772 Alpha virt. eigenvalues -- 1.45865 1.47580 1.49711 1.53251 1.62425 Alpha virt. eigenvalues -- 1.67376 1.69848 1.73916 1.78820 1.79600 Alpha virt. eigenvalues -- 1.81267 1.81617 1.85046 1.88328 1.90057 Alpha virt. eigenvalues -- 1.92861 1.94373 1.94947 1.96340 1.97928 Alpha virt. eigenvalues -- 1.99352 2.02841 2.06752 2.07082 2.11124 Alpha virt. eigenvalues -- 2.14986 2.17262 2.19741 2.21784 2.24259 Alpha virt. eigenvalues -- 2.26562 2.28540 2.31704 2.33785 2.34215 Alpha virt. eigenvalues -- 2.38450 2.51411 2.55798 2.59910 2.61396 Alpha virt. eigenvalues -- 2.65060 2.71400 2.75942 2.77734 2.80384 Alpha virt. eigenvalues -- 2.81891 2.83267 2.95456 3.14540 3.36289 Alpha virt. eigenvalues -- 3.76172 3.84859 3.96947 4.06832 4.12286 Alpha virt. eigenvalues -- 4.13470 4.22047 4.28013 4.36842 4.40438 Alpha virt. eigenvalues -- 4.71975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895387 0.567916 -0.036312 -0.026229 0.466993 0.358466 2 C 0.567916 4.997154 -0.017920 -0.058481 -0.023388 -0.036604 3 C -0.036312 -0.017920 4.717389 0.447316 -0.015125 0.000730 4 C -0.026229 -0.058481 0.447316 5.002285 0.564627 0.004460 5 C 0.466993 -0.023388 -0.015125 0.564627 4.880858 -0.041505 6 H 0.358466 -0.036604 0.000730 0.004460 -0.041505 0.582848 7 H -0.042088 0.354966 0.004545 0.000411 0.004548 -0.005610 8 H 0.004463 0.000391 -0.040197 0.356347 -0.043075 -0.000175 9 H -0.041287 0.004458 0.003572 -0.037155 0.356749 -0.004743 10 C -0.000494 0.011943 0.414921 -0.084063 0.008386 0.000007 11 H 0.000017 -0.000154 -0.021712 -0.005224 0.000177 0.000000 12 H 0.000010 -0.000055 -0.020065 0.003819 -0.000199 0.000000 13 C 0.008165 -0.076135 -0.058188 0.011628 -0.000476 -0.000200 14 H -0.000198 0.004498 -0.010917 -0.000074 0.000007 0.000002 15 H 0.000149 -0.006140 0.003936 -0.000173 0.000021 -0.000013 16 C -0.016767 0.434994 0.465737 -0.010773 -0.036511 0.003417 17 S -0.000056 0.000081 -0.041595 -0.001249 0.000362 0.000001 18 O 0.000000 0.000000 0.002185 0.000014 0.000000 0.000000 19 O 0.000009 -0.000628 -0.004785 -0.000243 0.000045 0.000000 7 8 9 10 11 12 1 C -0.042088 0.004463 -0.041287 -0.000494 0.000017 0.000010 2 C 0.354966 0.000391 0.004458 0.011943 -0.000154 -0.000055 3 C 0.004545 -0.040197 0.003572 0.414921 -0.021712 -0.020065 4 C 0.000411 0.356347 -0.037155 -0.084063 -0.005224 0.003819 5 C 0.004548 -0.043075 0.356749 0.008386 0.000177 -0.000199 6 H -0.005610 -0.000175 -0.004743 0.000007 0.000000 0.000000 7 H 0.589228 0.000016 -0.000181 -0.000139 0.000002 -0.000007 8 H 0.000016 0.587293 -0.005654 -0.009075 0.006320 -0.000014 9 H -0.000181 -0.005654 0.581193 -0.000198 -0.000014 0.000002 10 C -0.000139 -0.009075 -0.000198 5.611991 0.358294 0.340414 11 H 0.000002 0.006320 -0.000014 0.358294 0.513986 -0.033098 12 H -0.000007 -0.000014 0.000002 0.340414 -0.033098 0.522063 13 C -0.008775 -0.000149 0.000008 -0.050639 0.000390 0.007369 14 H -0.000012 -0.000006 0.000000 0.005311 -0.000074 0.006315 15 H 0.006221 0.000002 0.000000 0.000461 0.000001 -0.000148 16 C -0.041342 0.004724 0.000772 -0.074970 0.003756 -0.007053 17 S 0.000002 0.000047 -0.000001 0.059435 -0.007667 -0.014442 18 O 0.000000 0.000002 0.000000 -0.018933 0.000945 0.002305 19 O -0.000001 -0.000005 0.000000 -0.001385 0.000708 -0.003766 13 14 15 16 17 18 1 C 0.008165 -0.000198 0.000149 -0.016767 -0.000056 0.000000 2 C -0.076135 0.004498 -0.006140 0.434994 0.000081 0.000000 3 C -0.058188 -0.010917 0.003936 0.465737 -0.041595 0.002185 4 C 0.011628 -0.000074 -0.000173 -0.010773 -0.001249 0.000014 5 C -0.000476 0.000007 0.000021 -0.036511 0.000362 0.000000 6 H -0.000200 0.000002 -0.000013 0.003417 0.000001 0.000000 7 H -0.008775 -0.000012 0.006221 -0.041342 0.000002 0.000000 8 H -0.000149 -0.000006 0.000002 0.004724 0.000047 0.000002 9 H 0.000008 0.000000 0.000000 0.000772 -0.000001 0.000000 10 C -0.050639 0.005311 0.000461 -0.074970 0.059435 -0.018933 11 H 0.000390 -0.000074 0.000001 0.003756 -0.007667 0.000945 12 H 0.007369 0.006315 -0.000148 -0.007053 -0.014442 0.002305 13 C 5.306606 0.357027 0.356881 0.487867 0.004863 0.000000 14 H 0.357027 0.527788 -0.037036 -0.019919 -0.002996 0.000043 15 H 0.356881 -0.037036 0.516408 -0.021315 -0.000348 -0.000004 16 C 0.487867 -0.019919 -0.021315 4.681272 -0.012108 0.000199 17 S 0.004863 -0.002996 -0.000348 -0.012108 14.945324 0.219487 18 O 0.000000 0.000043 -0.000004 0.000199 0.219487 8.285708 19 O -0.007934 -0.013687 -0.001088 -0.020033 0.102149 -0.016682 19 1 C 0.000009 2 C -0.000628 3 C -0.004785 4 C -0.000243 5 C 0.000045 6 H 0.000000 7 H -0.000001 8 H -0.000005 9 H 0.000000 10 C -0.001385 11 H 0.000708 12 H -0.003766 13 C -0.007934 14 H -0.013687 15 H -0.001088 16 C -0.020033 17 S 0.102149 18 O -0.016682 19 O 8.435330 Mulliken charges: 1 1 C -0.138146 2 C -0.156897 3 C 0.206488 4 C -0.167242 5 C -0.122494 6 H 0.138919 7 H 0.138216 8 H 0.138743 9 H 0.142480 10 C -0.571265 11 H 0.183347 12 H 0.196550 13 C -0.338308 14 H 0.183931 15 H 0.182186 16 C 0.178051 17 S 0.748713 18 O -0.475268 19 O -0.468004 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000774 2 C -0.018680 3 C 0.206488 4 C -0.028499 5 C 0.019985 10 C -0.191368 13 C 0.027809 16 C 0.178051 17 S 0.748713 18 O -0.475268 19 O -0.468004 APT charges: 1 1 C -0.416349 2 C -0.614521 3 C -0.338660 4 C -0.629501 5 C -0.381805 6 H 0.766352 7 H 0.554277 8 H 0.502299 9 H 0.743859 10 C -0.878807 11 H 0.541327 12 H 0.439867 13 C -0.683398 14 H 0.420488 15 H 0.590749 16 C -0.383009 17 S -0.016214 18 O 0.120727 19 O -0.337680 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.350003 2 C -0.060244 3 C -0.338660 4 C -0.127202 5 C 0.362054 10 C 0.102387 13 C 0.327839 16 C -0.383009 17 S -0.016214 18 O 0.120727 19 O -0.337680 Electronic spatial extent (au): = 1934.5896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8201 Y= 0.2645 Z= 1.0154 Tot= 3.9616 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.8633 YY= -63.5636 ZZ= -69.8208 XY= -1.5707 XZ= -4.6880 YZ= 1.4356 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7807 YY= 6.5189 ZZ= 0.2617 XY= -1.5707 XZ= -4.6880 YZ= 1.4356 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 38.3696 YYY= 3.8978 ZZZ= -4.3297 XYY= 2.2889 XXY= 7.2091 XXZ= -12.8674 XZZ= -15.9423 YZZ= 1.4639 YYZ= 2.2808 XYZ= -0.2737 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1775.1706 YYYY= -519.2972 ZZZZ= -248.7572 XXXY= -42.6922 XXXZ= -38.0721 YYYX= 6.2941 YYYZ= 0.8609 ZZZX= 3.8838 ZZZY= 0.5332 XXYY= -369.1504 XXZZ= -314.8436 YYZZ= -140.5495 XXYZ= 2.6240 YYXZ= -9.4268 ZZXY= -0.4446 N-N= 6.917811886994D+02 E-N=-3.400476835664D+03 KE= 8.528958082713D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 318.491 24.568 232.620 -10.252 2.798 115.298 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004257924 -0.015435197 -0.001773173 2 6 -0.014869897 0.005911763 0.006058111 3 6 0.035091751 0.000847399 -0.001443207 4 6 -0.019054812 0.004063610 0.008550455 5 6 0.011349965 0.013419864 -0.005751157 6 1 -0.001505494 0.002059798 0.000899292 7 1 0.000452979 -0.002503171 -0.000201664 8 1 0.001024287 0.001420845 -0.000917335 9 1 -0.003051696 -0.000455257 0.001691024 10 6 -0.019831429 -0.003071124 0.002597258 11 1 0.003113135 -0.003813684 -0.002103226 12 1 0.001560515 0.003553509 0.000636460 13 6 -0.008256486 0.009462643 0.010651757 14 1 0.004804511 -0.000538801 0.002779463 15 1 0.004645240 0.000862138 0.000237077 16 6 0.022458756 -0.008585725 -0.002305872 17 16 0.048091806 -0.073603552 -0.056948033 18 8 -0.067522478 0.001244940 0.035361971 19 8 -0.002758575 0.065160001 0.001980798 ------------------------------------------------------------------- Cartesian Forces: Max 0.073603552 RMS 0.020948996 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076513624 RMS 0.015887339 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02640 0.00249 0.01192 0.01375 0.01592 Eigenvalues --- 0.01831 0.01981 0.02037 0.02183 0.02220 Eigenvalues --- 0.02628 0.02705 0.02835 0.03219 0.03792 Eigenvalues --- 0.05072 0.08639 0.10890 0.11038 0.11395 Eigenvalues --- 0.11704 0.12312 0.12444 0.12714 0.14397 Eigenvalues --- 0.17359 0.18372 0.18701 0.19642 0.20875 Eigenvalues --- 0.23684 0.28255 0.30770 0.32228 0.35074 Eigenvalues --- 0.35337 0.35548 0.35625 0.35772 0.36248 Eigenvalues --- 0.36321 0.37167 0.37351 0.45686 0.53174 Eigenvalues --- 0.54247 0.54874 0.58628 0.67326 0.76687 Eigenvalues --- 0.98087 Eigenvectors required to have negative eigenvalues: R17 D20 D30 D18 D29 1 -0.53718 -0.37538 0.32610 -0.29028 0.28193 D36 D35 D37 D38 R18 1 0.22193 0.19787 -0.18781 -0.14715 -0.12364 RFO step: Lambda0=2.019521667D-03 Lambda=-3.95922475D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.730 Iteration 1 RMS(Cart)= 0.05530142 RMS(Int)= 0.00431267 Iteration 2 RMS(Cart)= 0.00658459 RMS(Int)= 0.00010106 Iteration 3 RMS(Cart)= 0.00003477 RMS(Int)= 0.00009499 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55904 0.00556 0.00000 0.00748 0.00748 2.56651 R2 2.73631 -0.01052 0.00000 -0.01600 -0.01600 2.72031 R3 2.05540 -0.00116 0.00000 -0.00218 -0.00218 2.05322 R4 2.06101 -0.00235 0.00000 -0.00474 -0.00474 2.05626 R5 2.75655 -0.01025 0.00000 -0.01651 -0.01651 2.74003 R6 2.76107 -0.01453 0.00000 -0.02408 -0.02408 2.73699 R7 2.59245 0.01488 0.00000 0.01476 0.01476 2.60721 R8 2.75787 -0.00684 0.00000 0.00993 0.00993 2.76780 R9 2.55919 0.00775 0.00000 0.01097 0.01097 2.57016 R10 2.05839 -0.00169 0.00000 -0.00325 -0.00325 2.05514 R11 2.06011 -0.00235 0.00000 -0.00426 -0.00426 2.05584 R12 2.04582 0.00292 0.00000 0.00433 0.00433 2.05015 R13 2.05050 0.00140 0.00000 -0.00148 -0.00148 2.04902 R14 2.04830 -0.00047 0.00000 -0.00884 -0.00875 2.03955 R15 2.04804 0.00123 0.00000 0.00225 0.00225 2.05028 R16 2.58996 0.01455 0.00000 -0.00059 -0.00059 2.58937 R17 3.92606 0.03143 0.00000 0.22538 0.22537 4.15143 R18 4.17109 -0.00163 0.00000 0.07365 0.07362 4.24471 R19 2.69828 0.07049 0.00000 0.05543 0.05543 2.75372 R20 2.74755 0.07519 0.00000 0.05039 0.05039 2.79794 A1 2.09760 -0.00209 0.00000 -0.00319 -0.00319 2.09441 A2 2.12716 -0.00146 0.00000 -0.01136 -0.01136 2.11580 A3 2.05843 0.00356 0.00000 0.01454 0.01454 2.07297 A4 2.11724 -0.00137 0.00000 -0.00577 -0.00577 2.11147 A5 2.12386 0.00067 0.00000 0.00015 0.00014 2.12401 A6 2.04203 0.00069 0.00000 0.00560 0.00560 2.04762 A7 2.10305 -0.00088 0.00000 -0.00755 -0.00756 2.09548 A8 2.05099 0.00284 0.00000 -0.00227 -0.00227 2.04871 A9 2.12249 -0.00218 0.00000 0.01045 0.01044 2.13294 A10 2.12248 -0.00045 0.00000 0.00124 0.00125 2.12373 A11 2.04208 0.00121 0.00000 0.00735 0.00734 2.04943 A12 2.11845 -0.00076 0.00000 -0.00860 -0.00860 2.10985 A13 2.10878 -0.00118 0.00000 0.00191 0.00192 2.11070 A14 2.05331 0.00328 0.00000 0.01367 0.01367 2.06698 A15 2.12109 -0.00210 0.00000 -0.01558 -0.01558 2.10551 A16 2.12636 -0.00393 0.00000 -0.01709 -0.01738 2.10898 A17 2.14665 -0.00232 0.00000 -0.00150 -0.00179 2.14486 A18 1.94796 0.00555 0.00000 0.03498 0.03468 1.98264 A19 1.97822 0.01007 0.00000 0.02202 0.02184 2.00006 A20 2.16436 -0.00167 0.00000 0.00064 0.00054 2.16490 A21 2.13125 -0.01014 0.00000 -0.01824 -0.01844 2.11281 A22 1.72915 -0.01452 0.00000 0.01193 0.01214 1.74129 A23 1.67293 0.03890 0.00000 0.02067 0.02075 1.69369 A24 2.06224 0.00020 0.00000 0.00211 0.00210 2.06434 A25 2.10300 -0.00859 0.00000 -0.01013 -0.01014 2.09286 A26 2.11016 0.00859 0.00000 0.00882 0.00882 2.11897 A27 2.24696 -0.07651 0.00000 -0.14670 -0.14670 2.10026 A28 2.12818 0.02296 0.00000 -0.02134 -0.02133 2.10686 A29 1.87607 0.01329 0.00000 -0.00344 -0.00339 1.87267 D1 -3.13286 -0.00041 0.00000 -0.00071 -0.00070 -3.13356 D2 0.02030 0.00002 0.00000 0.00195 0.00196 0.02226 D3 0.00671 -0.00033 0.00000 -0.00137 -0.00136 0.00535 D4 -3.12332 0.00010 0.00000 0.00129 0.00129 -3.12202 D5 0.00489 -0.00013 0.00000 -0.00065 -0.00065 0.00423 D6 -3.13752 -0.00017 0.00000 -0.00079 -0.00080 -3.13832 D7 -3.13476 -0.00020 0.00000 0.00001 0.00002 -3.13474 D8 0.00601 -0.00024 0.00000 -0.00013 -0.00012 0.00589 D9 -0.02945 0.00045 0.00000 -0.00114 -0.00114 -0.03060 D10 -3.03852 -0.00202 0.00000 -0.00863 -0.00860 -3.04712 D11 3.12323 0.00087 0.00000 0.00149 0.00149 3.12472 D12 0.11417 -0.00160 0.00000 -0.00600 -0.00597 0.10820 D13 3.02972 -0.00131 0.00000 0.00870 0.00869 3.03841 D14 -0.13141 -0.00117 0.00000 0.00813 0.00811 -0.12330 D15 0.00991 0.00078 0.00000 0.00229 0.00230 0.01222 D16 3.13197 0.00092 0.00000 0.00172 0.00173 3.13370 D17 0.03372 0.00132 0.00000 0.00011 0.00006 0.03378 D18 2.77229 0.00039 0.00000 0.05864 0.05867 2.83097 D19 3.04846 -0.00050 0.00000 0.00581 0.00578 3.05424 D20 -0.49615 -0.00143 0.00000 0.06434 0.06439 -0.43176 D21 0.01412 -0.00083 0.00000 -0.00097 -0.00097 0.01315 D22 3.02262 0.00028 0.00000 0.00505 0.00510 3.02771 D23 -3.00425 0.00118 0.00000 -0.00610 -0.00614 -3.01039 D24 0.00425 0.00230 0.00000 -0.00009 -0.00007 0.00417 D25 -0.02004 -0.00028 0.00000 -0.00154 -0.00155 -0.02159 D26 3.12241 -0.00024 0.00000 -0.00141 -0.00142 3.12099 D27 -3.14124 -0.00045 0.00000 -0.00113 -0.00114 3.14081 D28 0.00120 -0.00041 0.00000 -0.00100 -0.00100 0.00020 D29 -2.88382 0.00650 0.00000 -0.05239 -0.05240 -2.93621 D30 0.39397 0.00465 0.00000 -0.05952 -0.05952 0.33445 D31 0.10131 -0.00708 0.00000 -0.01382 -0.01372 0.08759 D32 -2.90408 -0.00893 0.00000 -0.02095 -0.02085 -2.92493 D33 1.92631 -0.00114 0.00000 0.00967 0.00956 1.93587 D34 -1.07908 -0.00299 0.00000 0.00254 0.00244 -1.07665 D35 -3.13226 0.00939 0.00000 -0.02816 -0.02808 3.12285 D36 0.98877 0.01311 0.00000 -0.01736 -0.01752 0.97125 D37 1.82004 -0.00808 0.00000 -0.03457 -0.03496 1.78508 D38 1.33158 -0.00496 0.00000 -0.02086 -0.02047 1.31111 Item Value Threshold Converged? Maximum Force 0.076514 0.000450 NO RMS Force 0.015887 0.000300 NO Maximum Displacement 0.260381 0.001800 NO RMS Displacement 0.060473 0.001200 NO Predicted change in Energy=-1.876131D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.029645 0.275522 -0.581247 2 6 0 2.137834 1.197423 -0.134802 3 6 0 0.605942 -0.619676 0.647043 4 6 0 1.586705 -1.552982 0.132487 5 6 0 2.744950 -1.128517 -0.440306 6 1 0 3.962824 0.575440 -1.050016 7 1 0 2.333436 2.262652 -0.239923 8 1 0 1.372102 -2.613906 0.237909 9 1 0 3.478565 -1.844797 -0.804022 10 6 0 -0.609550 -1.079733 1.110113 11 1 0 -0.833617 -2.141140 1.124304 12 1 0 -1.256886 -0.490870 1.750339 13 6 0 -0.023538 1.762974 0.850126 14 1 0 -0.873822 1.581589 1.489633 15 1 0 0.115852 2.801259 0.567858 16 6 0 0.900575 0.808830 0.513718 17 16 0 -2.079228 -0.203033 -0.649836 18 8 0 -3.380859 -0.513443 -0.072908 19 8 0 -1.555792 1.181467 -0.612807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358139 0.000000 3 C 2.860841 2.501964 0.000000 4 C 2.436169 2.817785 1.448351 0.000000 5 C 1.439528 2.423204 2.452876 1.360071 0.000000 6 H 1.086517 2.134261 3.946767 3.402122 2.181383 7 H 2.133048 1.088128 3.475451 3.905811 3.421918 8 H 3.430344 3.905316 2.175165 1.087533 2.133324 9 H 2.178740 3.391241 3.443613 2.131042 1.087905 10 C 4.235700 3.779335 1.379677 2.450154 3.695788 11 H 4.865589 4.643369 2.148246 2.680968 4.034793 12 H 4.939432 4.234171 2.168866 3.439700 4.606540 13 C 3.685548 2.441609 2.472753 3.755455 4.206002 14 H 4.607755 3.443319 2.783025 4.209699 4.915775 15 H 4.023677 2.674777 3.456770 4.616532 4.834427 16 C 2.452815 1.449962 1.464655 2.488828 2.839928 17 S 5.131696 4.473270 3.010918 3.984151 4.916617 18 O 6.478845 5.778137 4.052678 5.079323 6.167563 19 O 4.674180 3.724461 3.082926 4.231779 4.884891 6 7 8 9 10 6 H 0.000000 7 H 2.481500 0.000000 8 H 4.306103 4.993326 0.000000 9 H 2.480436 4.301240 2.472719 0.000000 10 C 5.320936 4.653526 2.653559 4.578420 0.000000 11 H 5.925650 5.593275 2.423716 4.732988 1.084893 12 H 6.018669 4.943019 3.702203 5.548187 1.084293 13 C 4.572948 2.644468 4.634619 5.293103 2.914101 14 H 5.554755 3.706982 4.920688 5.995352 2.701204 15 H 4.729797 2.420803 5.568756 5.897095 3.985266 16 C 3.446317 2.175928 3.466054 3.927366 2.490549 17 S 6.105126 5.071414 4.302567 5.797261 2.454786 18 O 7.487996 6.355137 5.205688 7.025577 3.066003 19 O 5.568980 4.053899 4.868381 5.877039 2.996139 11 12 13 14 15 11 H 0.000000 12 H 1.815067 0.000000 13 C 3.996687 2.722377 0.000000 14 H 3.740828 2.123626 1.079284 0.000000 15 H 5.063441 3.757763 1.084962 1.821187 0.000000 16 C 3.475998 2.805902 1.370235 2.167499 2.142078 17 S 2.907814 2.553416 3.215732 3.035655 3.914962 18 O 3.251332 2.799286 4.160009 3.621592 4.860537 19 O 3.818220 2.910414 2.196845 2.246204 2.609998 16 17 18 19 16 C 0.000000 17 S 3.355138 0.000000 18 O 4.519205 1.457204 0.000000 19 O 2.727939 1.480606 2.548545 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.048265 0.311258 -0.594500 2 6 0 2.151366 1.216842 -0.125425 3 6 0 0.641320 -0.627866 0.633943 4 6 0 1.626792 -1.542818 0.095957 5 6 0 2.777158 -1.097616 -0.476972 6 1 0 3.975423 0.628023 -1.064137 7 1 0 2.336673 2.285522 -0.212644 8 1 0 1.422449 -2.607373 0.183685 9 1 0 3.514606 -1.800545 -0.858546 10 6 0 -0.566736 -1.107199 1.096918 11 1 0 -0.781175 -2.170683 1.093487 12 1 0 -1.214838 -0.535848 1.752063 13 6 0 -0.008057 1.744929 0.884264 14 1 0 -0.852196 1.544357 1.526179 15 1 0 0.120046 2.789346 0.619827 16 6 0 0.922199 0.805425 0.524402 17 16 0 -2.056467 -0.212394 -0.636864 18 8 0 -3.351203 -0.544942 -0.056765 19 8 0 -1.545216 1.175915 -0.578437 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0101639 0.6578229 0.5697425 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 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 682.4240760608 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 4.66D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.006336 -0.005106 -0.002807 Ang= -0.99 deg. 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 canonical form, NReq=151356049. 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) = -858.191190779 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001900951 -0.006400790 -0.000508552 2 6 -0.006065786 0.002394693 0.002247028 3 6 0.014541058 0.000760971 0.000463468 4 6 -0.007599442 0.001535717 0.003185517 5 6 0.004607083 0.005520918 -0.002231753 6 1 -0.000622114 0.001046076 0.000344962 7 1 0.000327231 -0.000891768 -0.000236360 8 1 0.000533710 0.000407094 -0.000610817 9 1 -0.001275971 -0.000450200 0.000682707 10 6 -0.009418193 -0.000965601 -0.000569359 11 1 0.001950953 -0.001426750 -0.000463159 12 1 0.000996884 0.001624237 0.000429784 13 6 -0.002395375 0.005522108 0.005471040 14 1 0.001507656 -0.000482447 0.003266069 15 1 0.002460292 0.000320213 0.000862976 16 6 0.009538610 -0.004289138 -0.000932285 17 16 0.013364516 -0.029945493 -0.022871586 18 8 -0.023688880 0.002273596 0.016296435 19 8 -0.000663184 0.023446562 -0.004826114 ------------------------------------------------------------------- Cartesian Forces: Max 0.029945493 RMS 0.008097465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029689582 RMS 0.006122004 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02198 0.00274 0.01195 0.01371 0.01591 Eigenvalues --- 0.01833 0.01986 0.02036 0.02183 0.02224 Eigenvalues --- 0.02627 0.02704 0.02834 0.03168 0.03793 Eigenvalues --- 0.05054 0.08657 0.10883 0.11017 0.11381 Eigenvalues --- 0.11703 0.12312 0.12445 0.12712 0.14395 Eigenvalues --- 0.17357 0.18317 0.18693 0.19616 0.20775 Eigenvalues --- 0.23669 0.28379 0.31344 0.32247 0.35087 Eigenvalues --- 0.35336 0.35535 0.35625 0.35770 0.36248 Eigenvalues --- 0.36321 0.37167 0.37350 0.45597 0.53174 Eigenvalues --- 0.54242 0.54860 0.58517 0.66917 0.76508 Eigenvalues --- 0.96294 Eigenvectors required to have negative eigenvalues: R17 D20 D30 D18 D29 1 -0.52451 -0.37780 0.31861 -0.28993 0.27188 D36 D35 D37 D38 A29 1 0.24186 0.21198 -0.20654 -0.16615 -0.13279 RFO step: Lambda0=3.997786991D-04 Lambda=-9.98386530D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.786 Iteration 1 RMS(Cart)= 0.05101052 RMS(Int)= 0.00540851 Iteration 2 RMS(Cart)= 0.01120001 RMS(Int)= 0.00020233 Iteration 3 RMS(Cart)= 0.00005684 RMS(Int)= 0.00019632 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00019632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56651 0.00237 0.00000 0.00178 0.00178 2.56829 R2 2.72031 -0.00412 0.00000 -0.00501 -0.00501 2.71530 R3 2.05322 -0.00039 0.00000 -0.00075 -0.00075 2.05247 R4 2.05626 -0.00079 0.00000 -0.00199 -0.00199 2.05428 R5 2.74003 -0.00382 0.00000 -0.00217 -0.00217 2.73786 R6 2.73699 -0.00541 0.00000 -0.00895 -0.00895 2.72804 R7 2.60721 0.00575 0.00000 0.00506 0.00506 2.61228 R8 2.76780 -0.00350 0.00000 0.00712 0.00712 2.77492 R9 2.57016 0.00306 0.00000 0.00404 0.00404 2.57421 R10 2.05514 -0.00056 0.00000 -0.00117 -0.00117 2.05397 R11 2.05584 -0.00079 0.00000 -0.00172 -0.00172 2.05412 R12 2.05015 0.00099 0.00000 0.00164 0.00164 2.05179 R13 2.04902 0.00054 0.00000 -0.00090 -0.00090 2.04812 R14 2.03955 0.00051 0.00000 -0.00098 -0.00102 2.03853 R15 2.05028 0.00040 0.00000 0.00125 0.00125 2.05153 R16 2.58937 0.00670 0.00000 -0.00476 -0.00476 2.58461 R17 4.15143 0.01585 0.00000 0.24757 0.24741 4.39884 R18 4.24471 0.00066 0.00000 0.12797 0.12816 4.37287 R19 2.75372 0.02713 0.00000 0.02886 0.02886 2.78258 R20 2.79794 0.02969 0.00000 0.01925 0.01925 2.81719 A1 2.09441 -0.00084 0.00000 -0.00027 -0.00028 2.09413 A2 2.11580 -0.00082 0.00000 -0.00803 -0.00803 2.10777 A3 2.07297 0.00165 0.00000 0.00830 0.00829 2.08126 A4 2.11147 -0.00072 0.00000 -0.00408 -0.00408 2.10740 A5 2.12401 0.00026 0.00000 0.00088 0.00087 2.12488 A6 2.04762 0.00046 0.00000 0.00322 0.00322 2.05085 A7 2.09548 0.00019 0.00000 -0.00345 -0.00346 2.09203 A8 2.04871 0.00133 0.00000 0.00002 0.00000 2.04871 A9 2.13294 -0.00164 0.00000 0.00424 0.00424 2.13717 A10 2.12373 -0.00024 0.00000 0.00123 0.00122 2.12495 A11 2.04943 0.00078 0.00000 0.00503 0.00504 2.05446 A12 2.10985 -0.00053 0.00000 -0.00632 -0.00631 2.10354 A13 2.11070 -0.00056 0.00000 0.00002 0.00001 2.11071 A14 2.06698 0.00161 0.00000 0.00896 0.00896 2.07594 A15 2.10551 -0.00105 0.00000 -0.00898 -0.00897 2.09653 A16 2.10898 -0.00196 0.00000 -0.01200 -0.01200 2.09698 A17 2.14486 -0.00125 0.00000 -0.00745 -0.00745 2.13742 A18 1.98264 0.00272 0.00000 0.01925 0.01925 2.00190 A19 2.00006 0.00457 0.00000 0.01343 0.01341 2.01347 A20 2.16490 -0.00053 0.00000 0.00535 0.00479 2.16969 A21 2.11281 -0.00460 0.00000 -0.01507 -0.01511 2.09770 A22 1.74129 -0.00459 0.00000 0.04170 0.04166 1.78295 A23 1.69369 0.01590 0.00000 -0.02352 -0.02323 1.67045 A24 2.06434 0.00005 0.00000 -0.00185 -0.00187 2.06247 A25 2.09286 -0.00307 0.00000 -0.00810 -0.00812 2.08475 A26 2.11897 0.00309 0.00000 0.01105 0.01104 2.13002 A27 2.10026 -0.02508 0.00000 -0.04400 -0.04400 2.05627 A28 2.10686 0.00839 0.00000 -0.03641 -0.03731 2.06954 A29 1.87267 0.00419 0.00000 -0.05625 -0.05533 1.81734 D1 -3.13356 -0.00011 0.00000 0.00392 0.00393 -3.12963 D2 0.02226 0.00018 0.00000 0.00227 0.00227 0.02453 D3 0.00535 -0.00017 0.00000 -0.00017 -0.00015 0.00519 D4 -3.12202 0.00012 0.00000 -0.00182 -0.00181 -3.12384 D5 0.00423 -0.00004 0.00000 -0.00376 -0.00378 0.00046 D6 -3.13832 -0.00018 0.00000 -0.00376 -0.00378 3.14108 D7 -3.13474 0.00002 0.00000 0.00025 0.00027 -3.13447 D8 0.00589 -0.00012 0.00000 0.00026 0.00027 0.00616 D9 -0.03060 -0.00005 0.00000 0.00589 0.00588 -0.02472 D10 -3.04712 -0.00094 0.00000 -0.00471 -0.00466 -3.05179 D11 3.12472 0.00024 0.00000 0.00435 0.00433 3.12905 D12 0.10820 -0.00065 0.00000 -0.00625 -0.00622 0.10198 D13 3.03841 -0.00083 0.00000 0.01915 0.01915 3.05756 D14 -0.12330 -0.00069 0.00000 0.01643 0.01642 -0.10688 D15 0.01222 0.00040 0.00000 0.01117 0.01118 0.02340 D16 3.13370 0.00054 0.00000 0.00845 0.00845 -3.14104 D17 0.03378 0.00126 0.00000 0.01598 0.01597 0.04976 D18 2.83097 0.00002 0.00000 0.01892 0.01892 2.84988 D19 3.05424 0.00018 0.00000 0.02403 0.02404 3.07828 D20 -0.43176 -0.00105 0.00000 0.02698 0.02698 -0.40478 D21 0.01315 -0.00024 0.00000 -0.01224 -0.01224 0.00091 D22 3.02771 0.00020 0.00000 -0.00293 -0.00288 3.02483 D23 -3.01039 0.00088 0.00000 -0.01985 -0.01988 -3.03027 D24 0.00417 0.00132 0.00000 -0.01054 -0.01051 -0.00634 D25 -0.02159 -0.00026 0.00000 -0.00326 -0.00327 -0.02486 D26 3.12099 -0.00011 0.00000 -0.00327 -0.00328 3.11771 D27 3.14081 -0.00041 0.00000 -0.00058 -0.00059 3.14021 D28 0.00020 -0.00027 0.00000 -0.00060 -0.00060 -0.00040 D29 -2.93621 0.00283 0.00000 -0.06278 -0.06292 -2.99914 D30 0.33445 0.00215 0.00000 -0.07272 -0.07287 0.26158 D31 0.08759 -0.00301 0.00000 -0.02175 -0.02176 0.06583 D32 -2.92493 -0.00370 0.00000 -0.03170 -0.03171 -2.95664 D33 1.93587 0.00059 0.00000 0.00843 0.00859 1.94446 D34 -1.07665 -0.00009 0.00000 -0.00151 -0.00137 -1.07801 D35 3.12285 0.00467 0.00000 0.08784 0.08785 -3.07249 D36 0.97125 0.00612 0.00000 0.09950 0.10000 1.07125 D37 1.78508 -0.00528 0.00000 -0.12880 -0.12813 1.65695 D38 1.31111 -0.00331 0.00000 -0.08022 -0.08088 1.23023 Item Value Threshold Converged? Maximum Force 0.029690 0.000450 NO RMS Force 0.006122 0.000300 NO Maximum Displacement 0.263876 0.001800 NO RMS Displacement 0.058523 0.001200 NO Predicted change in Energy=-5.235529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.048331 0.282306 -0.558557 2 6 0 2.149877 1.200741 -0.115439 3 6 0 0.613013 -0.626006 0.636321 4 6 0 1.594417 -1.550269 0.119981 5 6 0 2.761146 -1.120261 -0.436306 6 1 0 3.984203 0.594744 -1.012634 7 1 0 2.349575 2.264961 -0.211838 8 1 0 1.383471 -2.612877 0.207976 9 1 0 3.491507 -1.840130 -0.796753 10 6 0 -0.599886 -1.098642 1.101511 11 1 0 -0.797494 -2.166067 1.122223 12 1 0 -1.253248 -0.504816 1.730119 13 6 0 -0.012173 1.766321 0.845671 14 1 0 -0.902572 1.580757 1.425708 15 1 0 0.164916 2.805200 0.585007 16 6 0 0.905013 0.807799 0.513027 17 16 0 -2.175969 -0.243620 -0.650620 18 8 0 -3.451212 -0.409006 0.066729 19 8 0 -1.597775 1.127923 -0.734462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359080 0.000000 3 C 2.860689 2.502819 0.000000 4 C 2.435695 2.816383 1.443615 0.000000 5 C 1.436876 2.421499 2.451387 1.362211 0.000000 6 H 1.086121 2.130010 3.946417 3.405139 2.183864 7 H 2.130586 1.087077 3.477458 3.903376 3.417529 8 H 3.426575 3.903288 2.173647 1.086912 2.130960 9 H 2.181255 3.392795 3.437082 2.126822 1.086996 10 C 4.239379 3.785410 1.382356 2.445881 3.696199 11 H 4.859005 4.642651 2.144159 2.665509 4.023263 12 H 4.935705 4.230399 2.166566 3.434343 4.602992 13 C 3.679789 2.432709 2.481515 3.755999 4.203228 14 H 4.607919 3.440492 2.791045 4.212267 4.917868 15 H 3.998352 2.646693 3.460722 4.607584 4.815884 16 C 2.453212 1.448813 1.468422 2.488020 2.839697 17 S 5.251513 4.591900 3.095296 4.064107 5.018918 18 O 6.566045 5.830666 4.109677 5.173363 6.273142 19 O 4.725707 3.799129 3.137339 4.253571 4.913595 6 7 8 9 10 6 H 0.000000 7 H 2.470407 0.000000 8 H 4.306104 4.990281 0.000000 9 H 2.493585 4.300919 2.459764 0.000000 10 C 5.324570 4.662406 2.650475 4.570855 0.000000 11 H 5.919825 5.596229 2.406677 4.710015 1.085760 12 H 6.013537 4.941983 3.703124 5.539030 1.083817 13 C 4.560363 2.635302 4.640243 5.289596 2.935792 14 H 5.549621 3.704881 4.929039 5.995809 2.715861 15 H 4.693136 2.387374 5.566200 5.878312 4.011443 16 C 3.443028 2.176122 3.467419 3.926449 2.499110 17 S 6.227490 5.192886 4.361212 5.889863 2.507003 18 O 7.580101 6.393498 5.315181 7.141082 3.110696 19 O 5.614279 4.140961 4.875407 5.891859 3.053550 11 12 13 14 15 11 H 0.000000 12 H 1.826747 0.000000 13 C 4.019564 2.735065 0.000000 14 H 3.760563 2.136646 1.078743 0.000000 15 H 5.091987 3.778713 1.085621 1.829089 0.000000 16 C 3.480450 2.803991 1.367717 2.167444 2.131323 17 S 2.956174 2.566624 3.310705 3.043194 4.037551 18 O 3.353140 2.758096 4.143161 3.507356 4.865810 19 O 3.864984 2.976356 2.327768 2.314023 2.767911 16 17 18 19 16 C 0.000000 17 S 3.457168 0.000000 18 O 4.544941 1.472476 0.000000 19 O 2.814721 1.490795 2.537575 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.087805 0.327055 -0.568524 2 6 0 2.184195 1.223910 -0.092880 3 6 0 0.668406 -0.637956 0.614188 4 6 0 1.654537 -1.537730 0.064665 5 6 0 2.813790 -1.081033 -0.485953 6 1 0 4.017915 0.661149 -1.019008 7 1 0 2.373877 2.292263 -0.159055 8 1 0 1.453537 -2.604325 0.122558 9 1 0 3.548105 -1.783364 -0.872051 10 6 0 -0.537230 -1.134991 1.072779 11 1 0 -0.725287 -2.204299 1.063194 12 1 0 -1.191697 -0.565853 1.722713 13 6 0 0.023542 1.741440 0.897987 14 1 0 -0.861396 1.530856 1.477837 15 1 0 0.189772 2.789101 0.667014 16 6 0 0.946955 0.801430 0.531466 17 16 0 -2.132147 -0.242919 -0.643470 18 8 0 -3.401191 -0.440844 0.076627 19 8 0 -1.566616 1.135647 -0.690382 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0171512 0.6352085 0.5547949 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 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 676.4711145772 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 4.65D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000077 -0.002954 0.000539 Ang= 0.34 deg. 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 canonical form, NReq=151356049. 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) = -858.196683673 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000726037 -0.002063798 -0.000179950 2 6 -0.002016120 0.000563145 0.001063287 3 6 0.004613758 0.000470665 0.000520799 4 6 -0.002238780 0.000527773 0.000854168 5 6 0.001425296 0.001802051 -0.000542263 6 1 -0.000190860 0.000306585 0.000058475 7 1 0.000115286 -0.000200863 -0.000121171 8 1 0.000092256 0.000100176 -0.000284998 9 1 -0.000348860 -0.000155046 0.000162879 10 6 -0.003226705 0.000048945 -0.000192474 11 1 0.000660533 -0.000373930 -0.000048043 12 1 0.000393512 0.000491634 0.000355360 13 6 -0.000415424 0.004088047 0.002319463 14 1 0.000429945 -0.000431149 0.002468682 15 1 0.000862902 0.000215012 0.001243473 16 6 0.004485312 -0.002626605 -0.000914217 17 16 0.001145534 -0.010212521 -0.008088874 18 8 -0.005819305 0.001512946 0.006313184 19 8 -0.000694316 0.005936932 -0.004987781 ------------------------------------------------------------------- Cartesian Forces: Max 0.010212521 RMS 0.002721921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009716949 RMS 0.002142940 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02221 0.00650 0.01211 0.01364 0.01589 Eigenvalues --- 0.01831 0.01941 0.02034 0.02184 0.02218 Eigenvalues --- 0.02627 0.02705 0.02833 0.03062 0.03788 Eigenvalues --- 0.04985 0.08660 0.10819 0.11005 0.11374 Eigenvalues --- 0.11703 0.12311 0.12444 0.12710 0.14295 Eigenvalues --- 0.17350 0.18296 0.18684 0.19601 0.20753 Eigenvalues --- 0.23661 0.28290 0.31293 0.32245 0.35082 Eigenvalues --- 0.35329 0.35469 0.35620 0.35767 0.36246 Eigenvalues --- 0.36320 0.37165 0.37350 0.45492 0.53165 Eigenvalues --- 0.54240 0.54855 0.58510 0.66799 0.76499 Eigenvalues --- 0.95857 Eigenvectors required to have negative eigenvalues: R17 D20 D30 D18 D29 1 -0.53402 -0.37321 0.30950 -0.28602 0.26209 D36 D35 D37 D38 A29 1 0.25345 0.22122 -0.20808 -0.16458 -0.13680 RFO step: Lambda0=8.863667855D-07 Lambda=-3.40689372D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06622940 RMS(Int)= 0.00513939 Iteration 2 RMS(Cart)= 0.00816251 RMS(Int)= 0.00028704 Iteration 3 RMS(Cart)= 0.00008154 RMS(Int)= 0.00028486 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00028486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56829 0.00086 0.00000 0.00082 0.00083 2.56912 R2 2.71530 -0.00128 0.00000 -0.00222 -0.00221 2.71309 R3 2.05247 -0.00010 0.00000 -0.00023 -0.00023 2.05224 R4 2.05428 -0.00016 0.00000 -0.00060 -0.00060 2.05368 R5 2.73786 -0.00139 0.00000 -0.00129 -0.00129 2.73657 R6 2.72804 -0.00158 0.00000 -0.00415 -0.00416 2.72388 R7 2.61228 0.00189 0.00000 0.00409 0.00409 2.61637 R8 2.77492 -0.00177 0.00000 0.00185 0.00184 2.77676 R9 2.57421 0.00102 0.00000 0.00203 0.00203 2.57624 R10 2.05397 -0.00014 0.00000 -0.00032 -0.00032 2.05364 R11 2.05412 -0.00019 0.00000 -0.00055 -0.00055 2.05357 R12 2.05179 0.00025 0.00000 0.00075 0.00075 2.05254 R13 2.04812 0.00024 0.00000 -0.00030 -0.00030 2.04782 R14 2.03853 0.00053 0.00000 0.00331 0.00352 2.04204 R15 2.05153 0.00005 0.00000 0.00032 0.00032 2.05185 R16 2.58461 0.00361 0.00000 0.00284 0.00284 2.58745 R17 4.39884 0.00781 0.00000 0.21664 0.21653 4.61537 R18 4.37287 0.00145 0.00000 0.15588 0.15590 4.52876 R19 2.78258 0.00795 0.00000 0.01537 0.01537 2.79794 R20 2.81719 0.00972 0.00000 0.00914 0.00914 2.82633 A1 2.09413 -0.00035 0.00000 -0.00003 -0.00004 2.09409 A2 2.10777 -0.00018 0.00000 -0.00329 -0.00329 2.10448 A3 2.08126 0.00053 0.00000 0.00329 0.00329 2.08455 A4 2.10740 -0.00018 0.00000 -0.00180 -0.00180 2.10560 A5 2.12488 -0.00003 0.00000 -0.00004 -0.00007 2.12481 A6 2.05085 0.00022 0.00000 0.00192 0.00193 2.05277 A7 2.09203 0.00073 0.00000 0.00012 0.00013 2.09215 A8 2.04871 0.00038 0.00000 -0.00020 -0.00027 2.04844 A9 2.13717 -0.00114 0.00000 0.00130 0.00131 2.13848 A10 2.12495 -0.00015 0.00000 0.00050 0.00046 2.12541 A11 2.05446 0.00027 0.00000 0.00205 0.00207 2.05653 A12 2.10354 -0.00011 0.00000 -0.00264 -0.00263 2.10091 A13 2.11071 -0.00017 0.00000 -0.00021 -0.00022 2.11049 A14 2.07594 0.00046 0.00000 0.00360 0.00361 2.07955 A15 2.09653 -0.00030 0.00000 -0.00339 -0.00339 2.09314 A16 2.09698 -0.00061 0.00000 -0.00758 -0.00770 2.08929 A17 2.13742 -0.00047 0.00000 -0.00641 -0.00652 2.13090 A18 2.00190 0.00084 0.00000 0.00642 0.00630 2.00820 A19 2.01347 0.00183 0.00000 0.00866 0.00889 2.02236 A20 2.16969 -0.00093 0.00000 -0.00576 -0.00623 2.16346 A21 2.09770 -0.00106 0.00000 -0.00305 -0.00281 2.09489 A22 1.78295 -0.00131 0.00000 0.06105 0.06100 1.84396 A23 1.67045 0.00587 0.00000 -0.03561 -0.03542 1.63503 A24 2.06247 0.00031 0.00000 -0.00005 -0.00012 2.06236 A25 2.08475 -0.00014 0.00000 -0.00118 -0.00118 2.08357 A26 2.13002 -0.00014 0.00000 0.00254 0.00254 2.13256 A27 2.05627 -0.00783 0.00000 -0.01691 -0.01691 2.03936 A28 2.06954 0.00301 0.00000 -0.04561 -0.04728 2.02226 A29 1.81734 0.00152 0.00000 -0.08687 -0.08511 1.73224 D1 -3.12963 0.00005 0.00000 0.00667 0.00666 -3.12297 D2 0.02453 0.00005 0.00000 -0.00116 -0.00116 0.02336 D3 0.00519 -0.00003 0.00000 0.00200 0.00200 0.00720 D4 -3.12384 -0.00003 0.00000 -0.00583 -0.00582 -3.12966 D5 0.00046 -0.00007 0.00000 -0.00632 -0.00633 -0.00587 D6 3.14108 -0.00011 0.00000 -0.00523 -0.00523 3.13585 D7 -3.13447 0.00002 0.00000 -0.00170 -0.00170 -3.13616 D8 0.00616 -0.00002 0.00000 -0.00061 -0.00060 0.00555 D9 -0.02472 0.00011 0.00000 0.01702 0.01701 -0.00770 D10 -3.05179 -0.00021 0.00000 0.00426 0.00428 -3.04751 D11 3.12905 0.00012 0.00000 0.00945 0.00944 3.13849 D12 0.10198 -0.00020 0.00000 -0.00330 -0.00330 0.09868 D13 3.05756 -0.00009 0.00000 0.03123 0.03123 3.08879 D14 -0.10688 -0.00008 0.00000 0.02648 0.02647 -0.08041 D15 0.02340 0.00028 0.00000 0.01865 0.01866 0.04206 D16 -3.14104 0.00029 0.00000 0.01390 0.01390 -3.12714 D17 0.04976 0.00045 0.00000 0.01179 0.01178 0.06153 D18 2.84988 -0.00022 0.00000 -0.01370 -0.01369 2.83620 D19 3.07828 0.00017 0.00000 0.02493 0.02492 3.10319 D20 -0.40478 -0.00050 0.00000 -0.00057 -0.00055 -0.40533 D21 0.00091 -0.00028 0.00000 -0.02503 -0.02504 -0.02413 D22 3.02483 0.00006 0.00000 -0.01219 -0.01219 3.01265 D23 -3.03027 -0.00002 0.00000 -0.03788 -0.03789 -3.06816 D24 -0.00634 0.00031 0.00000 -0.02504 -0.02504 -0.03138 D25 -0.02486 -0.00010 0.00000 -0.00298 -0.00299 -0.02785 D26 3.11771 -0.00006 0.00000 -0.00409 -0.00409 3.11362 D27 3.14021 -0.00011 0.00000 0.00184 0.00183 -3.14114 D28 -0.00040 -0.00007 0.00000 0.00073 0.00072 0.00032 D29 -2.99914 0.00097 0.00000 -0.03285 -0.03286 -3.03199 D30 0.26158 0.00061 0.00000 -0.04592 -0.04593 0.21564 D31 0.06583 -0.00153 0.00000 -0.03488 -0.03491 0.03092 D32 -2.95664 -0.00189 0.00000 -0.04796 -0.04799 -3.00463 D33 1.94446 0.00037 0.00000 0.01417 0.01421 1.95867 D34 -1.07801 0.00001 0.00000 0.00110 0.00114 -1.07687 D35 -3.07249 0.00223 0.00000 0.16145 0.16143 -2.91106 D36 1.07125 0.00180 0.00000 0.16039 0.16107 1.23233 D37 1.65695 -0.00331 0.00000 -0.18450 -0.18417 1.47278 D38 1.23023 -0.00218 0.00000 -0.11992 -0.12025 1.10998 Item Value Threshold Converged? Maximum Force 0.009717 0.000450 NO RMS Force 0.002143 0.000300 NO Maximum Displacement 0.308328 0.001800 NO RMS Displacement 0.068533 0.001200 NO Predicted change in Energy=-2.044965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.069109 0.290607 -0.529816 2 6 0 2.162969 1.204825 -0.092308 3 6 0 0.615380 -0.630552 0.615702 4 6 0 1.599273 -1.547359 0.096961 5 6 0 2.776574 -1.111766 -0.434803 6 1 0 4.012346 0.610947 -0.962338 7 1 0 2.365984 2.269253 -0.174902 8 1 0 1.387234 -2.611043 0.164940 9 1 0 3.508323 -1.830622 -0.793572 10 6 0 -0.593334 -1.111632 1.089490 11 1 0 -0.771268 -2.182653 1.120986 12 1 0 -1.237042 -0.520339 1.730062 13 6 0 -0.020117 1.763199 0.824047 14 1 0 -0.938243 1.560853 1.356780 15 1 0 0.181781 2.807890 0.607722 16 6 0 0.904031 0.805696 0.501701 17 16 0 -2.278259 -0.280442 -0.629796 18 8 0 -3.483535 -0.259198 0.229889 19 8 0 -1.606068 1.031394 -0.883083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359520 0.000000 3 C 2.860338 2.502982 0.000000 4 C 2.435444 2.815687 1.441414 0.000000 5 C 1.435707 2.420828 2.450692 1.363288 0.000000 6 H 1.085997 2.128342 3.946000 3.406365 2.184758 7 H 2.129645 1.086759 3.478295 3.902344 3.415761 8 H 3.425049 3.902407 2.172853 1.086740 2.130208 9 H 2.182221 3.393477 3.434434 2.125502 1.086704 10 C 4.242866 3.789436 1.384523 2.445915 3.698615 11 H 4.857021 4.642933 2.141757 2.659265 4.019261 12 H 4.930275 4.225789 2.164581 3.430229 4.598428 13 C 3.680324 2.432561 2.485418 3.756444 4.203761 14 H 4.607780 3.441530 2.786610 4.205605 4.914522 15 H 3.995919 2.642909 3.465682 4.608509 4.814926 16 C 2.452938 1.448128 1.469396 2.486774 2.839035 17 S 5.378702 4.713748 3.169698 4.143490 5.126447 18 O 6.619409 5.842104 4.133747 5.245186 6.352768 19 O 4.746666 3.855002 3.153292 4.229027 4.899147 6 7 8 9 10 6 H 0.000000 7 H 2.465876 0.000000 8 H 4.306180 4.989061 0.000000 9 H 2.498756 4.300775 2.454958 0.000000 10 C 5.328186 4.667616 2.650599 4.570170 0.000000 11 H 5.918396 5.598316 2.399307 4.701527 1.086157 12 H 6.007071 4.938877 3.702361 5.532093 1.083660 13 C 4.558466 2.635805 4.642095 5.289813 2.943415 14 H 5.548780 3.710229 4.922706 5.991499 2.707874 15 H 4.686670 2.381884 5.569022 5.877525 4.024371 16 C 3.441361 2.176487 3.467131 3.925588 2.502748 17 S 6.362144 5.317600 4.415783 5.992863 2.546722 18 O 7.639817 6.385436 5.409232 7.238987 3.133500 19 O 5.634682 4.220310 4.829653 5.861411 3.083705 11 12 13 14 15 11 H 0.000000 12 H 1.830630 0.000000 13 C 4.027672 2.741589 0.000000 14 H 3.754639 2.135410 1.080603 0.000000 15 H 5.106590 3.788115 1.085790 1.835931 0.000000 16 C 3.481432 2.802041 1.369222 2.166886 2.131119 17 S 2.992435 2.590484 3.374808 3.022001 4.137758 18 O 3.442402 2.713935 4.054427 3.325805 4.794197 19 O 3.878567 3.061467 2.442349 2.396519 2.928283 16 17 18 19 16 C 0.000000 17 S 3.547809 0.000000 18 O 4.523121 1.480608 0.000000 19 O 2.875616 1.495630 2.535590 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.127942 0.348342 -0.525180 2 6 0 2.212401 1.235245 -0.052440 3 6 0 0.686969 -0.642726 0.588808 4 6 0 1.680130 -1.528301 0.034678 5 6 0 2.851418 -1.059828 -0.482209 6 1 0 4.066672 0.695288 -0.946849 7 1 0 2.403246 2.304249 -0.095496 8 1 0 1.480226 -2.596117 0.063170 9 1 0 3.590528 -1.756438 -0.868700 10 6 0 -0.515328 -1.154841 1.046106 11 1 0 -0.681117 -2.228239 1.037817 12 1 0 -1.164422 -0.595226 1.709302 13 6 0 0.024934 1.734212 0.887438 14 1 0 -0.889822 1.501711 1.413620 15 1 0 0.214625 2.788478 0.710008 16 6 0 0.959192 0.799958 0.528135 17 16 0 -2.212832 -0.279157 -0.638366 18 8 0 -3.416609 -0.303708 0.223329 19 8 0 -1.555962 1.048762 -0.843457 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0359521 0.6170827 0.5443964 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 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 672.3398593069 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 4.64D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003979 -0.001716 0.000018 Ang= 0.50 deg. 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 canonical form, NReq=151356049. 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) = -858.198832736 A.U. after 16 cycles NFock= 16 Conv=0.71D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043745 0.000173036 -0.000011875 2 6 0.000034397 0.000034221 0.000151536 3 6 -0.001715631 -0.000638801 0.000103456 4 6 0.000266196 -0.000110316 -0.000345466 5 6 -0.000209529 -0.000159387 0.000178493 6 1 -0.000010192 0.000019190 -0.000005299 7 1 0.000018912 0.000012614 -0.000010124 8 1 -0.000042340 0.000016699 -0.000089439 9 1 -0.000008728 -0.000015049 0.000013695 10 6 0.000936803 -0.000180212 0.001173058 11 1 0.000015700 -0.000037462 -0.000149087 12 1 -0.000229926 0.000125944 -0.000419063 13 6 0.001718874 0.000576602 0.001472023 14 1 0.000495127 0.000231547 0.000624740 15 1 -0.000063131 0.000052341 0.000549146 16 6 0.000246441 0.000697683 -0.000092539 17 16 0.000009027 0.001047282 0.000097457 18 8 0.001756625 0.000261572 -0.000340863 19 8 -0.003262371 -0.002107505 -0.002899849 ------------------------------------------------------------------- Cartesian Forces: Max 0.003262371 RMS 0.000849838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002291873 RMS 0.000575907 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02347 0.00730 0.01218 0.01357 0.01576 Eigenvalues --- 0.01828 0.01903 0.02034 0.02184 0.02213 Eigenvalues --- 0.02627 0.02695 0.02832 0.03032 0.03784 Eigenvalues --- 0.04968 0.08658 0.10751 0.11009 0.11372 Eigenvalues --- 0.11703 0.12309 0.12444 0.12709 0.14216 Eigenvalues --- 0.17339 0.18295 0.18680 0.19593 0.20749 Eigenvalues --- 0.23652 0.28268 0.31272 0.32242 0.35077 Eigenvalues --- 0.35312 0.35411 0.35619 0.35763 0.36243 Eigenvalues --- 0.36318 0.37162 0.37350 0.45489 0.53142 Eigenvalues --- 0.54235 0.54853 0.58489 0.66795 0.76494 Eigenvalues --- 0.95647 Eigenvectors required to have negative eigenvalues: R17 D20 D30 D18 D29 1 -0.59513 -0.37034 0.32275 -0.27739 0.27130 D36 R18 D35 D37 D38 1 0.18733 -0.15545 0.15263 -0.14392 -0.11426 RFO step: Lambda0=2.953863473D-04 Lambda=-3.73746951D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04073921 RMS(Int)= 0.00164719 Iteration 2 RMS(Cart)= 0.00244859 RMS(Int)= 0.00013335 Iteration 3 RMS(Cart)= 0.00000698 RMS(Int)= 0.00013333 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56912 -0.00006 0.00000 0.00305 0.00306 2.57218 R2 2.71309 0.00027 0.00000 -0.00490 -0.00490 2.70820 R3 2.05224 0.00000 0.00000 -0.00004 -0.00004 2.05220 R4 2.05368 0.00002 0.00000 0.00001 0.00001 2.05368 R5 2.73657 -0.00013 0.00000 -0.00541 -0.00541 2.73115 R6 2.72388 0.00023 0.00000 -0.00672 -0.00672 2.71715 R7 2.61637 -0.00039 0.00000 0.00923 0.00923 2.62560 R8 2.77676 0.00093 0.00000 -0.00725 -0.00725 2.76950 R9 2.57624 -0.00009 0.00000 0.00342 0.00342 2.57966 R10 2.05364 -0.00001 0.00000 -0.00001 -0.00001 2.05363 R11 2.05357 0.00000 0.00000 -0.00003 -0.00003 2.05354 R12 2.05254 0.00003 0.00000 0.00044 0.00044 2.05298 R13 2.04782 -0.00004 0.00000 0.00049 0.00049 2.04831 R14 2.04204 -0.00069 0.00000 0.00078 0.00091 2.04295 R15 2.05185 -0.00007 0.00000 -0.00027 -0.00027 2.05157 R16 2.58745 -0.00052 0.00000 0.00872 0.00872 2.59617 R17 4.61537 0.00229 0.00000 -0.00370 -0.00370 4.61167 R18 4.52876 0.00138 0.00000 0.05150 0.05145 4.58021 R19 2.79794 -0.00162 0.00000 -0.00019 -0.00019 2.79775 R20 2.82633 -0.00198 0.00000 0.00511 0.00511 2.83144 A1 2.09409 0.00003 0.00000 -0.00078 -0.00079 2.09330 A2 2.10448 -0.00003 0.00000 -0.00048 -0.00047 2.10401 A3 2.08455 0.00001 0.00000 0.00123 0.00123 2.08579 A4 2.10560 0.00007 0.00000 -0.00033 -0.00033 2.10527 A5 2.12481 -0.00017 0.00000 -0.00196 -0.00196 2.12284 A6 2.05277 0.00010 0.00000 0.00229 0.00230 2.05507 A7 2.09215 -0.00008 0.00000 0.00418 0.00418 2.09634 A8 2.04844 -0.00044 0.00000 0.00079 0.00077 2.04921 A9 2.13848 0.00053 0.00000 -0.00547 -0.00547 2.13301 A10 2.12541 0.00003 0.00000 -0.00102 -0.00104 2.12437 A11 2.05653 -0.00002 0.00000 0.00177 0.00178 2.05831 A12 2.10091 -0.00002 0.00000 -0.00083 -0.00082 2.10009 A13 2.11049 0.00021 0.00000 -0.00024 -0.00025 2.11024 A14 2.07955 -0.00009 0.00000 0.00095 0.00096 2.08051 A15 2.09314 -0.00013 0.00000 -0.00071 -0.00071 2.09244 A16 2.08929 -0.00008 0.00000 -0.00518 -0.00560 2.08368 A17 2.13090 0.00016 0.00000 -0.00733 -0.00775 2.12315 A18 2.00820 0.00008 0.00000 -0.00413 -0.00459 2.00361 A19 2.02236 -0.00039 0.00000 0.00082 0.00047 2.02284 A20 2.16346 -0.00045 0.00000 -0.00420 -0.00455 2.15891 A21 2.09489 0.00085 0.00000 0.00039 0.00018 2.09507 A22 1.84396 0.00040 0.00000 0.02217 0.02219 1.86614 A23 1.63503 -0.00042 0.00000 -0.00954 -0.00952 1.62551 A24 2.06236 0.00034 0.00000 0.00279 0.00277 2.06513 A25 2.08357 0.00046 0.00000 0.00211 0.00212 2.08569 A26 2.13256 -0.00079 0.00000 -0.00533 -0.00533 2.12723 A27 2.03936 -0.00107 0.00000 -0.00887 -0.00887 2.03049 A28 2.02226 -0.00169 0.00000 -0.02821 -0.02862 1.99364 A29 1.73224 -0.00099 0.00000 -0.05442 -0.05398 1.67826 D1 -3.12297 0.00006 0.00000 0.00500 0.00500 -3.11797 D2 0.02336 -0.00001 0.00000 0.00300 0.00301 0.02637 D3 0.00720 0.00003 0.00000 0.00209 0.00209 0.00929 D4 -3.12966 -0.00004 0.00000 0.00009 0.00010 -3.12956 D5 -0.00587 -0.00005 0.00000 -0.00447 -0.00446 -0.01032 D6 3.13585 -0.00002 0.00000 -0.00453 -0.00453 3.13132 D7 -3.13616 -0.00002 0.00000 -0.00157 -0.00156 -3.13773 D8 0.00555 0.00002 0.00000 -0.00164 -0.00164 0.00392 D9 -0.00770 0.00011 0.00000 0.00631 0.00629 -0.00141 D10 -3.04751 0.00011 0.00000 0.01125 0.01125 -3.03626 D11 3.13849 0.00004 0.00000 0.00437 0.00436 -3.14033 D12 0.09868 0.00005 0.00000 0.00932 0.00932 0.10800 D13 3.08879 0.00030 0.00000 0.00694 0.00692 3.09571 D14 -0.08041 0.00024 0.00000 0.00364 0.00362 -0.07678 D15 0.04206 0.00009 0.00000 0.01300 0.01300 0.05505 D16 -3.12714 0.00003 0.00000 0.00970 0.00970 -3.11744 D17 0.06153 -0.00019 0.00000 0.00971 0.00964 0.07117 D18 2.83620 0.00033 0.00000 -0.04483 -0.04475 2.79145 D19 3.10319 -0.00002 0.00000 0.00372 0.00365 3.10684 D20 -0.40533 0.00049 0.00000 -0.05082 -0.05074 -0.45607 D21 -0.02413 -0.00015 0.00000 -0.01395 -0.01396 -0.03809 D22 3.01265 -0.00007 0.00000 -0.01856 -0.01856 2.99409 D23 -3.06816 -0.00032 0.00000 -0.00829 -0.00832 -3.07647 D24 -0.03138 -0.00025 0.00000 -0.01291 -0.01292 -0.04430 D25 -0.02785 -0.00001 0.00000 -0.00389 -0.00390 -0.03174 D26 3.11362 -0.00004 0.00000 -0.00383 -0.00382 3.10980 D27 -3.14114 0.00006 0.00000 -0.00055 -0.00056 3.14148 D28 0.00032 0.00002 0.00000 -0.00048 -0.00049 -0.00017 D29 -3.03199 -0.00039 0.00000 0.03629 0.03630 -2.99569 D30 0.21564 -0.00046 0.00000 0.04092 0.04093 0.25657 D31 0.03092 -0.00027 0.00000 -0.01112 -0.01110 0.01982 D32 -3.00463 -0.00034 0.00000 -0.00648 -0.00648 -3.01110 D33 1.95867 0.00018 0.00000 0.00925 0.00923 1.96791 D34 -1.07687 0.00011 0.00000 0.01389 0.01386 -1.06301 D35 -2.91106 -0.00056 0.00000 0.08942 0.08929 -2.82177 D36 1.23233 -0.00142 0.00000 0.08690 0.08704 1.31937 D37 1.47278 -0.00088 0.00000 -0.09478 -0.09513 1.37764 D38 1.10998 -0.00086 0.00000 -0.06449 -0.06413 1.04585 Item Value Threshold Converged? Maximum Force 0.002292 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.193625 0.001800 NO RMS Displacement 0.040732 0.001200 NO Predicted change in Energy=-4.339771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.079692 0.294298 -0.509781 2 6 0 2.164413 1.206066 -0.081249 3 6 0 0.614356 -0.633131 0.597857 4 6 0 1.599100 -1.545315 0.082464 5 6 0 2.785500 -1.106046 -0.430363 6 1 0 4.029196 0.618649 -0.925215 7 1 0 2.366907 2.271140 -0.156522 8 1 0 1.385794 -2.609456 0.138125 9 1 0 3.520922 -1.823281 -0.784784 10 6 0 -0.604425 -1.112348 1.061949 11 1 0 -0.778736 -2.184201 1.093355 12 1 0 -1.225811 -0.530835 1.733223 13 6 0 -0.042407 1.752882 0.792067 14 1 0 -0.952641 1.544155 1.336721 15 1 0 0.157649 2.799928 0.586400 16 6 0 0.899870 0.800207 0.488838 17 16 0 -2.303957 -0.294236 -0.584939 18 8 0 -3.458406 -0.161104 0.332351 19 8 0 -1.581876 0.971689 -0.932833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361138 0.000000 3 C 2.857424 2.499302 0.000000 4 C 2.434560 2.813624 1.437856 0.000000 5 C 1.433115 2.419399 2.448418 1.365099 0.000000 6 H 1.085977 2.129496 3.943074 3.406395 2.183170 7 H 2.130906 1.086763 3.474955 3.900253 3.414029 8 H 3.423574 3.900331 2.170790 1.086735 2.131337 9 H 2.180470 3.392937 3.431658 2.126684 1.086686 10 C 4.245199 3.787930 1.389409 2.449974 3.703867 11 H 4.858031 4.640660 2.142904 2.661612 4.023420 12 H 4.924355 4.219331 2.164655 3.425535 4.593755 13 C 3.683718 2.435517 2.482361 3.751824 4.202958 14 H 4.607757 3.441071 2.782441 4.198734 4.911197 15 H 4.002266 2.648255 3.463323 4.605743 4.816227 16 C 2.450471 1.445264 1.465559 2.481035 2.834489 17 S 5.416244 4.740353 3.167082 4.152647 5.156113 18 O 6.607822 5.801407 4.108612 5.249462 6.360897 19 O 4.729487 3.849001 3.121200 4.181476 4.862451 6 7 8 9 10 6 H 0.000000 7 H 2.466743 0.000000 8 H 4.305686 4.986945 0.000000 9 H 2.498217 4.300087 2.455321 0.000000 10 C 5.330630 4.664920 2.656268 4.575406 0.000000 11 H 5.920034 5.595294 2.403850 4.705818 1.086388 12 H 6.000308 4.932526 3.699389 5.526504 1.083921 13 C 4.562180 2.640682 4.636528 5.288923 2.932277 14 H 5.549019 3.711830 4.915018 5.987752 2.693281 15 H 4.693808 2.390056 5.565135 5.879270 4.014076 16 C 3.438777 2.175392 3.461925 3.921060 2.499846 17 S 6.407650 5.346182 4.415579 6.025540 2.503989 18 O 7.632410 6.331594 5.431246 7.260981 3.095543 19 O 5.622172 4.228961 4.772695 5.819993 3.045944 11 12 13 14 15 11 H 0.000000 12 H 1.828367 0.000000 13 C 4.016662 2.738902 0.000000 14 H 3.740335 2.130122 1.081084 0.000000 15 H 5.096603 3.784593 1.085645 1.836489 0.000000 16 C 3.477046 2.799765 1.373836 2.168909 2.135251 17 S 2.952108 2.567538 3.346856 2.983038 4.123759 18 O 3.442773 2.661508 3.942555 3.193044 4.680610 19 O 3.835377 3.080943 2.440390 2.423743 2.945584 16 17 18 19 16 C 0.000000 17 S 3.551804 0.000000 18 O 4.465779 1.480506 0.000000 19 O 2.865242 1.498332 2.530866 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.143393 0.363324 -0.482832 2 6 0 2.211153 1.244164 -0.027039 3 6 0 0.684380 -0.642749 0.568808 4 6 0 1.686724 -1.519630 0.026760 5 6 0 2.870039 -1.043284 -0.459403 6 1 0 4.090879 0.717565 -0.877964 7 1 0 2.397909 2.314256 -0.059886 8 1 0 1.489287 -2.588198 0.039959 9 1 0 3.618929 -1.735294 -0.835132 10 6 0 -0.530340 -1.157623 1.004488 11 1 0 -0.688490 -2.232381 0.993466 12 1 0 -1.165481 -0.611673 1.692543 13 6 0 -0.010159 1.723949 0.848930 14 1 0 -0.921104 1.480864 1.377921 15 1 0 0.175400 2.780996 0.685080 16 6 0 0.948773 0.797832 0.516995 17 16 0 -2.229939 -0.302449 -0.623394 18 8 0 -3.393040 -0.221925 0.289082 19 8 0 -1.524719 0.986567 -0.916822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0745603 0.6172265 0.5454520 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 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 673.5883169482 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 4.62D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003976 0.001244 -0.000755 Ang= 0.49 deg. 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 canonical form, NReq=151356049. 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) = -858.198671114 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151426 0.001072169 0.000083316 2 6 0.000845542 0.000010195 -0.000668303 3 6 -0.003809738 -0.001040487 0.000026364 4 6 0.000945115 -0.000623650 -0.000634821 5 6 -0.000592216 -0.000838937 0.000266518 6 1 0.000020965 -0.000003187 0.000031092 7 1 0.000006474 -0.000000013 0.000007759 8 1 -0.000014762 0.000018836 -0.000004403 9 1 0.000016245 -0.000006346 0.000017071 10 6 0.001559681 -0.000986198 0.001843354 11 1 0.000069278 -0.000075296 -0.000089868 12 1 -0.000291034 0.000071795 -0.000704359 13 6 0.003489650 -0.001304606 0.002123328 14 1 -0.000031189 0.000331835 -0.000610356 15 1 -0.000299153 0.000039743 -0.000151749 16 6 -0.001997936 0.002746779 0.000278856 17 16 0.003258797 0.002645468 0.000726271 18 8 0.000379204 -0.000477635 -0.000316394 19 8 -0.003403500 -0.001580466 -0.002223676 ------------------------------------------------------------------- Cartesian Forces: Max 0.003809738 RMS 0.001300499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003542131 RMS 0.001013815 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01392 0.00649 0.01216 0.01365 0.01578 Eigenvalues --- 0.01824 0.01903 0.02033 0.02184 0.02216 Eigenvalues --- 0.02628 0.02695 0.02835 0.03065 0.03779 Eigenvalues --- 0.04994 0.08660 0.10756 0.11017 0.11375 Eigenvalues --- 0.11703 0.12308 0.12444 0.12708 0.14193 Eigenvalues --- 0.17341 0.18323 0.18681 0.19609 0.20815 Eigenvalues --- 0.23659 0.28273 0.31281 0.32242 0.35076 Eigenvalues --- 0.35317 0.35424 0.35619 0.35763 0.36242 Eigenvalues --- 0.36318 0.37162 0.37350 0.45556 0.53141 Eigenvalues --- 0.54237 0.54852 0.58531 0.66882 0.76523 Eigenvalues --- 0.96014 Eigenvectors required to have negative eigenvalues: R17 D20 R18 D30 D29 1 -0.65807 -0.32177 -0.29520 0.28805 0.23820 D18 D23 D13 D32 D14 1 -0.22183 0.15860 -0.12742 0.11481 -0.10950 RFO step: Lambda0=6.171582448D-04 Lambda=-4.07286682D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04141523 RMS(Int)= 0.00167588 Iteration 2 RMS(Cart)= 0.00236063 RMS(Int)= 0.00011768 Iteration 3 RMS(Cart)= 0.00000658 RMS(Int)= 0.00011764 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57218 -0.00050 0.00000 0.00272 0.00272 2.57490 R2 2.70820 0.00092 0.00000 -0.00460 -0.00460 2.70360 R3 2.05220 0.00001 0.00000 -0.00007 -0.00007 2.05213 R4 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R5 2.73115 0.00060 0.00000 -0.00415 -0.00417 2.72699 R6 2.71715 0.00098 0.00000 -0.00566 -0.00566 2.71149 R7 2.62560 -0.00048 0.00000 0.00888 0.00888 2.63448 R8 2.76950 0.00296 0.00000 -0.00825 -0.00826 2.76125 R9 2.57966 -0.00029 0.00000 0.00309 0.00310 2.58276 R10 2.05363 -0.00002 0.00000 -0.00007 -0.00007 2.05356 R11 2.05354 0.00001 0.00000 -0.00003 -0.00003 2.05351 R12 2.05298 0.00006 0.00000 0.00018 0.00018 2.05315 R13 2.04831 -0.00023 0.00000 0.00081 0.00081 2.04913 R14 2.04295 -0.00098 0.00000 -0.00181 -0.00171 2.04124 R15 2.05157 0.00001 0.00000 -0.00011 -0.00011 2.05146 R16 2.59617 -0.00267 0.00000 0.00599 0.00599 2.60216 R17 4.61167 0.00009 0.00000 -0.11768 -0.11773 4.49394 R18 4.58021 0.00114 0.00000 -0.08257 -0.08257 4.49764 R19 2.79775 -0.00053 0.00000 -0.00084 -0.00084 2.79691 R20 2.83144 -0.00349 0.00000 0.00745 0.00745 2.83888 A1 2.09330 0.00020 0.00000 -0.00094 -0.00096 2.09234 A2 2.10401 -0.00009 0.00000 -0.00034 -0.00033 2.10368 A3 2.08579 -0.00010 0.00000 0.00127 0.00129 2.08707 A4 2.10527 0.00005 0.00000 -0.00052 -0.00050 2.10477 A5 2.12284 -0.00010 0.00000 -0.00091 -0.00097 2.12188 A6 2.05507 0.00005 0.00000 0.00141 0.00143 2.05650 A7 2.09634 -0.00112 0.00000 0.00271 0.00267 2.09901 A8 2.04921 -0.00096 0.00000 0.00215 0.00205 2.05126 A9 2.13301 0.00213 0.00000 -0.00669 -0.00672 2.12629 A10 2.12437 0.00021 0.00000 -0.00085 -0.00087 2.12350 A11 2.05831 -0.00012 0.00000 0.00166 0.00166 2.05997 A12 2.10009 -0.00010 0.00000 -0.00066 -0.00066 2.09943 A13 2.11024 0.00044 0.00000 -0.00044 -0.00045 2.10978 A14 2.08051 -0.00022 0.00000 0.00099 0.00099 2.08151 A15 2.09244 -0.00022 0.00000 -0.00055 -0.00055 2.09189 A16 2.08368 -0.00017 0.00000 -0.00354 -0.00377 2.07992 A17 2.12315 0.00034 0.00000 -0.00652 -0.00675 2.11640 A18 2.00361 0.00006 0.00000 -0.00401 -0.00426 1.99935 A19 2.02284 -0.00122 0.00000 0.00188 0.00196 2.02479 A20 2.15891 -0.00014 0.00000 0.00269 0.00252 2.16143 A21 2.09507 0.00153 0.00000 -0.00535 -0.00529 2.08978 A22 1.86614 0.00034 0.00000 -0.02795 -0.02795 1.83819 A23 1.62551 -0.00241 0.00000 0.02155 0.02162 1.64713 A24 2.06513 0.00023 0.00000 0.00164 0.00158 2.06671 A25 2.08569 0.00005 0.00000 -0.00047 -0.00045 2.08524 A26 2.12723 -0.00028 0.00000 -0.00178 -0.00176 2.12547 A27 2.03049 0.00120 0.00000 -0.00143 -0.00143 2.02906 A28 1.99364 -0.00354 0.00000 0.03021 0.02956 2.02320 A29 1.67826 -0.00215 0.00000 0.04968 0.05037 1.72863 D1 -3.11797 0.00004 0.00000 -0.00255 -0.00255 -3.12051 D2 0.02637 -0.00003 0.00000 0.00479 0.00479 0.03116 D3 0.00929 0.00005 0.00000 -0.00266 -0.00266 0.00662 D4 -3.12956 -0.00003 0.00000 0.00469 0.00467 -3.12488 D5 -0.01032 -0.00007 0.00000 0.00673 0.00672 -0.00361 D6 3.13132 0.00004 0.00000 0.00336 0.00334 3.13466 D7 -3.13773 -0.00008 0.00000 0.00685 0.00684 -3.13088 D8 0.00392 0.00003 0.00000 0.00348 0.00347 0.00739 D9 -0.00141 0.00012 0.00000 -0.02118 -0.02118 -0.02259 D10 -3.03626 0.00013 0.00000 -0.01474 -0.01474 -3.05100 D11 -3.14033 0.00004 0.00000 -0.01403 -0.01403 3.12882 D12 0.10800 0.00006 0.00000 -0.00760 -0.00760 0.10040 D13 3.09571 0.00061 0.00000 -0.03561 -0.03565 3.06005 D14 -0.07678 0.00048 0.00000 -0.03044 -0.03049 -0.10727 D15 0.05505 -0.00002 0.00000 -0.01538 -0.01536 0.03969 D16 -3.11744 -0.00016 0.00000 -0.01021 -0.01019 -3.12763 D17 0.07117 -0.00027 0.00000 0.01788 0.01781 0.08898 D18 2.79145 0.00038 0.00000 -0.02186 -0.02184 2.76961 D19 3.10684 0.00019 0.00000 -0.00279 -0.00282 3.10402 D20 -0.45607 0.00085 0.00000 -0.04253 -0.04247 -0.49854 D21 -0.03809 -0.00008 0.00000 0.02572 0.02574 -0.01235 D22 2.99409 -0.00007 0.00000 0.01922 0.01924 3.01333 D23 -3.07647 -0.00052 0.00000 0.04581 0.04578 -3.03069 D24 -0.04430 -0.00051 0.00000 0.03931 0.03928 -0.00501 D25 -0.03174 0.00006 0.00000 -0.00090 -0.00093 -0.03267 D26 3.10980 -0.00005 0.00000 0.00249 0.00247 3.11227 D27 3.14148 0.00020 0.00000 -0.00623 -0.00625 3.13523 D28 -0.00017 0.00009 0.00000 -0.00284 -0.00285 -0.00302 D29 -2.99569 -0.00135 0.00000 0.03228 0.03227 -2.96343 D30 0.25657 -0.00137 0.00000 0.03873 0.03871 0.29528 D31 0.01982 0.00020 0.00000 0.02458 0.02458 0.04440 D32 -3.01110 0.00018 0.00000 0.03103 0.03103 -2.98008 D33 1.96791 -0.00050 0.00000 0.00363 0.00365 1.97156 D34 -1.06301 -0.00052 0.00000 0.01008 0.01009 -1.05292 D35 -2.82177 -0.00217 0.00000 -0.10318 -0.10316 -2.92493 D36 1.31937 -0.00295 0.00000 -0.09868 -0.09847 1.22090 D37 1.37764 0.00032 0.00000 0.09786 0.09791 1.47555 D38 1.04585 -0.00043 0.00000 0.06008 0.06004 1.10589 Item Value Threshold Converged? Maximum Force 0.003542 0.000450 NO RMS Force 0.001014 0.000300 NO Maximum Displacement 0.208829 0.001800 NO RMS Displacement 0.040872 0.001200 NO Predicted change in Energy= 1.116315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.076706 0.287470 -0.518558 2 6 0 2.160461 1.203394 -0.096427 3 6 0 0.613149 -0.626743 0.596811 4 6 0 1.596760 -1.543806 0.096482 5 6 0 2.785103 -1.109754 -0.420641 6 1 0 4.023480 0.609098 -0.942167 7 1 0 2.361836 2.267784 -0.183438 8 1 0 1.382882 -2.607302 0.160899 9 1 0 3.520433 -1.831322 -0.766305 10 6 0 -0.627669 -1.093561 1.028074 11 1 0 -0.809087 -2.164345 1.058904 12 1 0 -1.242729 -0.512607 1.706317 13 6 0 -0.034958 1.758345 0.801479 14 1 0 -0.924842 1.561158 1.381141 15 1 0 0.160056 2.800478 0.568188 16 6 0 0.904096 0.801084 0.488477 17 16 0 -2.251359 -0.296524 -0.577123 18 8 0 -3.446416 -0.271612 0.295685 19 8 0 -1.592762 1.027823 -0.840135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362577 0.000000 3 C 2.854636 2.494826 0.000000 4 C 2.433534 2.811065 1.434861 0.000000 5 C 1.430683 2.417839 2.446608 1.366740 0.000000 6 H 1.085942 2.130563 3.940319 3.406282 2.181746 7 H 2.131897 1.086760 3.470587 3.897681 3.412210 8 H 3.422047 3.897724 2.169130 1.086700 2.132385 9 H 2.178888 3.392309 3.429489 2.127812 1.086671 10 C 4.245198 3.783408 1.394107 2.453297 3.707566 11 H 4.857897 4.636235 2.144879 2.664474 4.027334 12 H 4.924196 4.216189 2.165251 3.423103 4.593905 13 C 3.686248 2.435995 2.480035 3.750164 4.203845 14 H 4.609069 3.439520 2.787023 4.201146 4.913642 15 H 4.000384 2.644619 3.457160 4.599938 4.812335 16 C 2.449113 1.443060 1.461189 2.476278 2.831251 17 S 5.360295 4.684548 3.113290 4.100912 5.104095 18 O 6.597476 5.810892 4.086179 5.204977 6.328304 19 O 4.738719 3.830223 3.109412 4.202806 4.889878 6 7 8 9 10 6 H 0.000000 7 H 2.467381 0.000000 8 H 4.305199 4.984314 0.000000 9 H 2.497926 4.299390 2.455805 0.000000 10 C 5.330486 4.658705 2.661901 4.579392 0.000000 11 H 5.920301 5.589448 2.409844 4.710311 1.086482 12 H 6.000470 4.928959 3.697282 5.526353 1.084352 13 C 4.564207 2.640873 4.634597 5.290034 2.921647 14 H 5.548879 3.708029 4.918398 5.990068 2.694531 15 H 4.691413 2.386742 5.559251 5.875932 3.999443 16 C 3.437173 2.174324 3.457403 3.917813 2.495425 17 S 6.350355 5.292659 4.369448 5.975364 2.418325 18 O 7.622812 6.357191 5.366165 7.217860 3.026108 19 O 5.632753 4.196141 4.803192 5.858747 2.986951 11 12 13 14 15 11 H 0.000000 12 H 1.826315 0.000000 13 C 4.006625 2.726659 0.000000 14 H 3.741204 2.123039 1.080178 0.000000 15 H 5.082274 3.773550 1.085585 1.836794 0.000000 16 C 3.471908 2.796028 1.377005 2.172458 2.134836 17 S 2.871496 2.505619 3.321967 3.007562 4.088775 18 O 3.334733 2.627584 4.001825 3.300848 4.745381 19 O 3.796108 2.996643 2.378090 2.380048 2.863223 16 17 18 19 16 C 0.000000 17 S 3.506728 0.000000 18 O 4.484952 1.480059 0.000000 19 O 2.837414 1.502272 2.532717 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.136345 0.335261 -0.491187 2 6 0 2.208222 1.230082 -0.050169 3 6 0 0.669572 -0.633322 0.569860 4 6 0 1.665848 -1.526294 0.051341 5 6 0 2.855592 -1.066663 -0.439806 6 1 0 4.084556 0.677643 -0.894848 7 1 0 2.401457 2.298272 -0.101936 8 1 0 1.460328 -2.592986 0.080426 9 1 0 3.600410 -1.771088 -0.800204 10 6 0 -0.571507 -1.123449 0.973635 11 1 0 -0.744171 -2.196113 0.969258 12 1 0 -1.198202 -0.568968 1.663290 13 6 0 -0.000674 1.738866 0.842013 14 1 0 -0.894611 1.516452 1.406100 15 1 0 0.187851 2.789324 0.643286 16 6 0 0.949515 0.799508 0.509013 17 16 0 -2.185745 -0.289930 -0.622541 18 8 0 -3.389635 -0.301991 0.238319 19 8 0 -1.535762 1.047293 -0.837434 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0893868 0.6266013 0.5491700 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 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 676.3965624162 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 4.59D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000208 0.001372 0.001424 Ang= -0.23 deg. 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 canonical form, NReq=151356049. 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) = -858.198308626 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026197 0.000815867 -0.000076612 2 6 0.000652929 0.000120760 -0.000310105 3 6 -0.002225708 -0.000449083 -0.000096901 4 6 0.000564590 -0.000637912 -0.000416980 5 6 -0.000247443 -0.000593797 0.000189310 6 1 0.000049582 -0.000027421 0.000073103 7 1 0.000024350 0.000007082 0.000035501 8 1 -0.000056064 0.000017551 -0.000058878 9 1 0.000035210 0.000008982 -0.000007757 10 6 -0.000062878 -0.000774518 0.001190489 11 1 0.000072593 -0.000099086 0.000212004 12 1 0.000319881 -0.000371406 0.000183571 13 6 0.002351475 -0.001099971 0.000612206 14 1 0.000058231 0.000308257 0.000357374 15 1 -0.000553117 0.000186405 0.000371477 16 6 -0.001207525 0.002260142 0.000071058 17 16 0.001440403 0.000830053 -0.000602919 18 8 -0.000650244 -0.000440191 0.001161281 19 8 -0.000540067 -0.000061714 -0.002887222 ------------------------------------------------------------------- Cartesian Forces: Max 0.002887222 RMS 0.000818766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002528414 RMS 0.000735378 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00815 0.00816 0.01228 0.01372 0.01592 Eigenvalues --- 0.01816 0.01907 0.02032 0.02184 0.02220 Eigenvalues --- 0.02629 0.02709 0.02835 0.03060 0.03749 Eigenvalues --- 0.05047 0.08666 0.10814 0.11020 0.11379 Eigenvalues --- 0.11703 0.12309 0.12444 0.12711 0.14214 Eigenvalues --- 0.17346 0.18375 0.18684 0.19649 0.20986 Eigenvalues --- 0.23712 0.28267 0.31315 0.32247 0.35079 Eigenvalues --- 0.35328 0.35463 0.35621 0.35766 0.36244 Eigenvalues --- 0.36320 0.37164 0.37350 0.45533 0.53154 Eigenvalues --- 0.54254 0.54867 0.58766 0.66847 0.76612 Eigenvalues --- 0.95977 Eigenvectors required to have negative eigenvalues: R17 D20 D30 D18 D29 1 -0.67543 -0.38021 0.30815 -0.29247 0.24337 R18 D23 D32 D13 D17 1 -0.20877 0.11774 0.09862 -0.08834 0.08801 RFO step: Lambda0=2.719350696D-04 Lambda=-3.40844520D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03766651 RMS(Int)= 0.00104727 Iteration 2 RMS(Cart)= 0.00168560 RMS(Int)= 0.00019078 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00019077 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57490 -0.00028 0.00000 0.00296 0.00295 2.57785 R2 2.70360 0.00071 0.00000 -0.00307 -0.00308 2.70052 R3 2.05213 0.00001 0.00000 -0.00007 -0.00007 2.05206 R4 2.05368 0.00001 0.00000 0.00000 0.00000 2.05368 R5 2.72699 0.00052 0.00000 -0.00438 -0.00437 2.72262 R6 2.71149 0.00087 0.00000 -0.00325 -0.00325 2.70824 R7 2.63448 0.00061 0.00000 0.01188 0.01188 2.64636 R8 2.76125 0.00253 0.00000 -0.00356 -0.00355 2.75770 R9 2.58276 0.00005 0.00000 0.00405 0.00404 2.58681 R10 2.05356 -0.00001 0.00000 -0.00011 -0.00011 2.05346 R11 2.05351 0.00002 0.00000 0.00014 0.00014 2.05365 R12 2.05315 0.00009 0.00000 0.00097 0.00097 2.05412 R13 2.04913 -0.00027 0.00000 -0.00014 -0.00014 2.04899 R14 2.04124 -0.00060 0.00000 0.00108 0.00123 2.04247 R15 2.05146 0.00000 0.00000 -0.00020 -0.00020 2.05126 R16 2.60216 -0.00185 0.00000 0.00510 0.00510 2.60726 R17 4.49394 0.00003 0.00000 -0.11290 -0.11290 4.38104 R18 4.49764 0.00162 0.00000 0.00185 0.00177 4.49941 R19 2.79691 0.00120 0.00000 0.00367 0.00367 2.80058 R20 2.83888 -0.00059 0.00000 0.01171 0.01171 2.85059 A1 2.09234 0.00011 0.00000 -0.00125 -0.00125 2.09109 A2 2.10368 -0.00002 0.00000 0.00088 0.00089 2.10457 A3 2.08707 -0.00008 0.00000 0.00036 0.00036 2.08744 A4 2.10477 0.00002 0.00000 0.00051 0.00051 2.10528 A5 2.12188 -0.00005 0.00000 -0.00241 -0.00240 2.11948 A6 2.05650 0.00003 0.00000 0.00187 0.00186 2.05836 A7 2.09901 -0.00099 0.00000 0.00178 0.00176 2.10077 A8 2.05126 -0.00091 0.00000 -0.00171 -0.00171 2.04954 A9 2.12629 0.00197 0.00000 -0.00118 -0.00120 2.12509 A10 2.12350 0.00021 0.00000 -0.00111 -0.00112 2.12237 A11 2.05997 -0.00013 0.00000 0.00133 0.00133 2.06130 A12 2.09943 -0.00009 0.00000 -0.00037 -0.00037 2.09906 A13 2.10978 0.00037 0.00000 0.00122 0.00120 2.11099 A14 2.08151 -0.00022 0.00000 -0.00056 -0.00055 2.08096 A15 2.09189 -0.00015 0.00000 -0.00066 -0.00065 2.09124 A16 2.07992 -0.00011 0.00000 -0.00958 -0.01033 2.06958 A17 2.11640 -0.00001 0.00000 -0.00875 -0.00950 2.10690 A18 1.99935 -0.00010 0.00000 -0.01031 -0.01117 1.98818 A19 2.02479 -0.00081 0.00000 -0.00812 -0.00849 2.01630 A20 2.16143 -0.00033 0.00000 -0.00429 -0.00468 2.15675 A21 2.08978 0.00123 0.00000 0.00694 0.00669 2.09647 A22 1.83819 -0.00035 0.00000 -0.01219 -0.01216 1.82603 A23 1.64713 -0.00131 0.00000 0.00073 0.00074 1.64787 A24 2.06671 0.00028 0.00000 0.00482 0.00478 2.07149 A25 2.08524 -0.00027 0.00000 0.00443 0.00436 2.08960 A26 2.12547 0.00000 0.00000 -0.01112 -0.01116 2.11430 A27 2.02906 0.00108 0.00000 -0.00304 -0.00304 2.02601 A28 2.02320 -0.00196 0.00000 -0.03282 -0.03325 1.98995 A29 1.72863 -0.00123 0.00000 -0.06045 -0.05998 1.66865 D1 -3.12051 0.00012 0.00000 0.00393 0.00396 -3.11656 D2 0.03116 -0.00006 0.00000 0.00670 0.00673 0.03789 D3 0.00662 0.00010 0.00000 0.00383 0.00384 0.01047 D4 -3.12488 -0.00007 0.00000 0.00661 0.00661 -3.11827 D5 -0.00361 -0.00017 0.00000 -0.00344 -0.00345 -0.00705 D6 3.13466 0.00002 0.00000 -0.00253 -0.00254 3.13212 D7 -3.13088 -0.00016 0.00000 -0.00335 -0.00334 -3.13422 D8 0.00739 0.00003 0.00000 -0.00244 -0.00244 0.00495 D9 -0.02259 0.00035 0.00000 -0.00053 -0.00055 -0.02314 D10 -3.05100 0.00030 0.00000 0.01849 0.01857 -3.03243 D11 3.12882 0.00017 0.00000 0.00219 0.00215 3.13097 D12 0.10040 0.00013 0.00000 0.02120 0.02128 0.12168 D13 3.06005 0.00097 0.00000 0.00203 0.00204 3.06209 D14 -0.10727 0.00072 0.00000 -0.00463 -0.00463 -0.11190 D15 0.03969 0.00017 0.00000 0.01221 0.01221 0.05190 D16 -3.12763 -0.00008 0.00000 0.00555 0.00554 -3.12210 D17 0.08898 -0.00012 0.00000 0.00393 0.00374 0.09272 D18 2.76961 -0.00069 0.00000 -0.06983 -0.06965 2.69996 D19 3.10402 0.00050 0.00000 -0.00672 -0.00690 3.09712 D20 -0.49854 -0.00007 0.00000 -0.08048 -0.08029 -0.57884 D21 -0.01235 -0.00039 0.00000 -0.00873 -0.00872 -0.02107 D22 3.01333 -0.00036 0.00000 -0.02711 -0.02706 2.98627 D23 -3.03069 -0.00098 0.00000 0.00140 0.00138 -3.02931 D24 -0.00501 -0.00095 0.00000 -0.01698 -0.01695 -0.02197 D25 -0.03267 0.00009 0.00000 -0.00636 -0.00638 -0.03905 D26 3.11227 -0.00010 0.00000 -0.00728 -0.00728 3.10498 D27 3.13523 0.00034 0.00000 0.00043 0.00041 3.13564 D28 -0.00302 0.00015 0.00000 -0.00049 -0.00050 -0.00352 D29 -2.96343 -0.00095 0.00000 0.04240 0.04243 -2.92099 D30 0.29528 -0.00102 0.00000 0.06097 0.06094 0.35622 D31 0.04440 -0.00026 0.00000 -0.00886 -0.00880 0.03560 D32 -2.98008 -0.00032 0.00000 0.00971 0.00971 -2.97037 D33 1.97156 -0.00115 0.00000 -0.02084 -0.02084 1.95071 D34 -1.05292 -0.00121 0.00000 -0.00228 -0.00234 -1.05525 D35 -2.92493 -0.00072 0.00000 0.07605 0.07594 -2.84899 D36 1.22090 -0.00145 0.00000 0.07159 0.07172 1.29262 D37 1.47555 -0.00070 0.00000 -0.06639 -0.06677 1.40878 D38 1.10589 -0.00083 0.00000 -0.04483 -0.04444 1.06145 Item Value Threshold Converged? Maximum Force 0.002528 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.179137 0.001800 NO RMS Displacement 0.038166 0.001200 NO Predicted change in Energy=-3.377501D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.077241 0.291185 -0.507378 2 6 0 2.152574 1.204630 -0.093268 3 6 0 0.607444 -0.631533 0.588605 4 6 0 1.592187 -1.544269 0.087521 5 6 0 2.786308 -1.105048 -0.417448 6 1 0 4.028771 0.615470 -0.918005 7 1 0 2.350631 2.269890 -0.177174 8 1 0 1.380362 -2.608476 0.145691 9 1 0 3.526223 -1.824328 -0.758297 10 6 0 -0.642527 -1.100620 1.011261 11 1 0 -0.815085 -2.173612 1.032917 12 1 0 -1.224455 -0.547062 1.739677 13 6 0 -0.065771 1.741282 0.767867 14 1 0 -0.939681 1.541091 1.371523 15 1 0 0.110482 2.786071 0.532028 16 6 0 0.896117 0.794847 0.480445 17 16 0 -2.231337 -0.283726 -0.538457 18 8 0 -3.402832 -0.176817 0.362929 19 8 0 -1.531510 1.010085 -0.872773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364140 0.000000 3 C 2.855256 2.494769 0.000000 4 C 2.434785 2.811256 1.433140 0.000000 5 C 1.429054 2.416883 2.446182 1.368880 0.000000 6 H 1.085903 2.132467 3.940859 3.407711 2.180471 7 H 2.133605 1.086759 3.470357 3.897834 3.411415 8 H 3.422562 3.897844 2.168381 1.086642 2.134035 9 H 2.177140 3.391720 3.428728 2.129398 1.086746 10 C 4.252065 3.787710 1.400395 2.458469 3.714585 11 H 4.857770 4.635494 2.144530 2.661729 4.026837 12 H 4.925089 4.222846 2.165168 3.414310 4.588110 13 C 3.688842 2.439386 2.472975 3.742531 4.200110 14 H 4.607407 3.438148 2.779722 4.192668 4.907695 15 H 4.013288 2.657459 3.454011 4.598356 4.816883 16 C 2.446788 1.440747 1.459313 2.471916 2.826418 17 S 5.339708 4.651028 3.074071 4.074328 5.085860 18 O 6.554983 5.742738 4.042278 5.186135 6.306826 19 O 4.678772 3.770669 3.066865 4.147816 4.829561 6 7 8 9 10 6 H 0.000000 7 H 2.470241 0.000000 8 H 4.305734 4.984388 0.000000 9 H 2.496132 4.299110 2.456990 0.000000 10 C 5.337420 4.661728 2.667381 4.586237 0.000000 11 H 5.920136 5.588451 2.407542 4.709288 1.086995 12 H 6.000928 4.938701 3.684466 5.517266 1.084277 13 C 4.568905 2.647929 4.625883 5.286320 2.910033 14 H 5.548354 3.708877 4.909600 5.983852 2.682671 15 H 4.708194 2.405760 5.555447 5.881157 3.987863 16 C 3.435311 2.173436 3.453862 3.913058 2.498397 17 S 6.335736 5.257937 4.349354 5.964166 2.365007 18 O 7.582693 6.275382 5.370205 7.209941 2.982119 19 O 5.574449 4.140287 4.755024 5.798936 2.965629 11 12 13 14 15 11 H 0.000000 12 H 1.820099 0.000000 13 C 3.994761 2.742896 0.000000 14 H 3.732184 2.139396 1.080831 0.000000 15 H 5.070110 3.788172 1.085481 1.832367 0.000000 16 C 3.470618 2.807705 1.379702 2.172799 2.141227 17 S 2.836662 2.504606 3.239879 2.940468 4.006708 18 O 3.336542 2.603429 3.870278 3.167899 4.598986 19 O 3.779001 3.056777 2.318348 2.380986 2.797092 16 17 18 19 16 C 0.000000 17 S 3.461567 0.000000 18 O 4.408957 1.482001 0.000000 19 O 2.787633 1.508468 2.537232 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.130492 0.366269 -0.451250 2 6 0 2.181823 1.244662 -0.016129 3 6 0 0.656776 -0.645844 0.553161 4 6 0 1.667174 -1.518659 0.032410 5 6 0 2.862830 -1.037312 -0.428618 6 1 0 4.083864 0.724516 -0.827982 7 1 0 2.362430 2.315800 -0.049155 8 1 0 1.473283 -2.587839 0.039497 9 1 0 3.621926 -1.728137 -0.785757 10 6 0 -0.592582 -1.154327 0.929534 11 1 0 -0.746355 -2.230000 0.900555 12 1 0 -1.198301 -0.643514 1.669690 13 6 0 -0.062016 1.704942 0.822879 14 1 0 -0.943749 1.463422 1.399429 15 1 0 0.100105 2.761988 0.636760 16 6 0 0.921995 0.788620 0.513599 17 16 0 -2.165383 -0.296708 -0.614500 18 8 0 -3.355848 -0.249704 0.266926 19 8 0 -1.482405 1.022326 -0.877494 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1209740 0.6362092 0.5569756 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 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 679.4439889001 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 4.62D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004069 0.002806 -0.002112 Ang= -0.62 deg. 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 canonical form, NReq=151356049. 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) = -858.198426455 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073934 -0.000435210 0.000029382 2 6 -0.000130619 -0.000038780 0.000238815 3 6 0.000754441 0.000401235 -0.001247506 4 6 -0.000262441 0.000368642 0.000320203 5 6 0.000261088 0.000195074 -0.000017873 6 1 -0.000013833 0.000017063 -0.000040191 7 1 -0.000017222 0.000006364 0.000002964 8 1 -0.000035423 -0.000019418 -0.000099059 9 1 -0.000023751 0.000001375 -0.000030064 10 6 -0.000797240 -0.000615440 0.000595883 11 1 0.000006297 -0.000088089 -0.000121939 12 1 -0.000466785 0.000431242 -0.000144774 13 6 -0.000466391 0.000242272 0.000937670 14 1 -0.000165058 0.000046528 -0.000108783 15 1 -0.000019676 0.000022425 -0.000208549 16 6 -0.000280539 -0.000684218 -0.000706589 17 16 0.001567331 -0.001049003 0.000456634 18 8 -0.000338359 0.000188214 0.000693190 19 8 0.000502115 0.001009725 -0.000549415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001567331 RMS 0.000478677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003804829 RMS 0.000772640 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01452 0.00827 0.01236 0.01367 0.01592 Eigenvalues --- 0.01820 0.01908 0.02032 0.02184 0.02220 Eigenvalues --- 0.02631 0.02716 0.02836 0.03078 0.03754 Eigenvalues --- 0.05045 0.08666 0.10826 0.11017 0.11375 Eigenvalues --- 0.11702 0.12307 0.12444 0.12710 0.14196 Eigenvalues --- 0.17349 0.18373 0.18685 0.19647 0.20991 Eigenvalues --- 0.23694 0.28221 0.31313 0.32246 0.35079 Eigenvalues --- 0.35332 0.35499 0.35623 0.35767 0.36244 Eigenvalues --- 0.36319 0.37165 0.37350 0.45462 0.53147 Eigenvalues --- 0.54249 0.54865 0.58668 0.66801 0.76564 Eigenvalues --- 0.95965 Eigenvectors required to have negative eigenvalues: R17 D20 D30 D18 D29 1 -0.67333 -0.36836 0.29548 -0.28110 0.24631 R18 D23 A29 D32 R7 1 -0.18910 0.10834 -0.10812 0.10104 0.09637 RFO step: Lambda0=1.181646062D-04 Lambda=-1.02393094D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00941046 RMS(Int)= 0.00009702 Iteration 2 RMS(Cart)= 0.00011970 RMS(Int)= 0.00004402 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57785 0.00016 0.00000 -0.00137 -0.00137 2.57648 R2 2.70052 -0.00022 0.00000 0.00159 0.00159 2.70211 R3 2.05206 0.00001 0.00000 0.00006 0.00006 2.05212 R4 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R5 2.72262 -0.00027 0.00000 0.00210 0.00210 2.72472 R6 2.70824 -0.00039 0.00000 0.00145 0.00145 2.70970 R7 2.64636 0.00131 0.00000 -0.00453 -0.00453 2.64184 R8 2.75770 -0.00038 0.00000 0.00264 0.00264 2.76034 R9 2.58681 0.00013 0.00000 -0.00171 -0.00171 2.58510 R10 2.05346 0.00002 0.00000 0.00009 0.00009 2.05355 R11 2.05365 -0.00001 0.00000 -0.00006 -0.00006 2.05359 R12 2.05412 0.00008 0.00000 -0.00023 -0.00023 2.05390 R13 2.04899 0.00037 0.00000 0.00019 0.00019 2.04918 R14 2.04247 -0.00047 0.00000 -0.00002 -0.00001 2.04246 R15 2.05126 0.00006 0.00000 0.00017 0.00017 2.05143 R16 2.60726 -0.00018 0.00000 -0.00316 -0.00316 2.60410 R17 4.38104 -0.00167 0.00000 0.06186 0.06186 4.44290 R18 4.49941 0.00034 0.00000 0.02234 0.02234 4.52175 R19 2.80058 0.00070 0.00000 0.00021 0.00021 2.80079 R20 2.85059 0.00042 0.00000 -0.00460 -0.00460 2.84599 A1 2.09109 0.00003 0.00000 0.00075 0.00075 2.09183 A2 2.10457 -0.00003 0.00000 -0.00035 -0.00035 2.10422 A3 2.08744 0.00000 0.00000 -0.00040 -0.00040 2.08704 A4 2.10528 0.00011 0.00000 0.00011 0.00011 2.10539 A5 2.11948 -0.00019 0.00000 0.00082 0.00082 2.12030 A6 2.05836 0.00008 0.00000 -0.00090 -0.00090 2.05746 A7 2.10077 0.00025 0.00000 -0.00126 -0.00128 2.09949 A8 2.04954 0.00001 0.00000 0.00028 0.00027 2.04982 A9 2.12509 -0.00026 0.00000 0.00196 0.00195 2.12704 A10 2.12237 0.00002 0.00000 0.00060 0.00060 2.12297 A11 2.06130 0.00000 0.00000 -0.00067 -0.00067 2.06063 A12 2.09906 -0.00002 0.00000 0.00013 0.00013 2.09918 A13 2.11099 -0.00008 0.00000 -0.00048 -0.00049 2.11050 A14 2.08096 0.00004 0.00000 0.00006 0.00006 2.08102 A15 2.09124 0.00003 0.00000 0.00043 0.00043 2.09167 A16 2.06958 -0.00004 0.00000 0.00460 0.00440 2.07398 A17 2.10690 0.00018 0.00000 0.00667 0.00647 2.11337 A18 1.98818 0.00010 0.00000 0.00590 0.00567 1.99385 A19 2.01630 -0.00072 0.00000 0.00084 0.00077 2.01706 A20 2.15675 -0.00001 0.00000 0.00122 0.00113 2.15788 A21 2.09647 0.00092 0.00000 0.00129 0.00125 2.09771 A22 1.82603 0.00189 0.00000 0.00783 0.00784 1.83387 A23 1.64787 -0.00380 0.00000 -0.00918 -0.00916 1.63871 A24 2.07149 0.00021 0.00000 -0.00187 -0.00188 2.06960 A25 2.08960 0.00114 0.00000 -0.00053 -0.00055 2.08905 A26 2.11430 -0.00137 0.00000 0.00359 0.00358 2.11788 A27 2.02601 -0.00050 0.00000 -0.00045 -0.00045 2.02556 A28 1.98995 -0.00306 0.00000 -0.00557 -0.00562 1.98433 A29 1.66865 -0.00222 0.00000 -0.00278 -0.00274 1.66591 D1 -3.11656 0.00000 0.00000 -0.00046 -0.00046 -3.11702 D2 0.03789 0.00004 0.00000 -0.00363 -0.00363 0.03426 D3 0.01047 -0.00002 0.00000 -0.00056 -0.00056 0.00991 D4 -3.11827 0.00002 0.00000 -0.00373 -0.00373 -3.12200 D5 -0.00705 0.00007 0.00000 -0.00137 -0.00137 -0.00842 D6 3.13212 -0.00004 0.00000 -0.00115 -0.00116 3.13097 D7 -3.13422 0.00009 0.00000 -0.00128 -0.00128 -3.13550 D8 0.00495 -0.00002 0.00000 -0.00106 -0.00106 0.00389 D9 -0.02314 -0.00019 0.00000 0.00746 0.00746 -0.01569 D10 -3.03243 0.00007 0.00000 -0.00282 -0.00281 -3.03524 D11 3.13097 -0.00015 0.00000 0.00437 0.00436 3.13533 D12 0.12168 0.00011 0.00000 -0.00591 -0.00590 0.11578 D13 3.06209 -0.00019 0.00000 0.00984 0.00984 3.07193 D14 -0.11190 -0.00007 0.00000 0.01192 0.01192 -0.09998 D15 0.05190 -0.00010 0.00000 0.00151 0.00151 0.05342 D16 -3.12210 0.00002 0.00000 0.00359 0.00359 -3.11850 D17 0.09272 -0.00004 0.00000 -0.00867 -0.00872 0.08401 D18 2.69996 0.00048 0.00000 0.02879 0.02883 2.72879 D19 3.09712 -0.00011 0.00000 -0.00011 -0.00016 3.09696 D20 -0.57884 0.00041 0.00000 0.03735 0.03739 -0.54144 D21 -0.02107 0.00021 0.00000 -0.00622 -0.00622 -0.02729 D22 2.98627 0.00015 0.00000 0.00388 0.00389 2.99016 D23 -3.02931 0.00026 0.00000 -0.01442 -0.01442 -3.04373 D24 -0.02197 0.00020 0.00000 -0.00432 -0.00432 -0.02629 D25 -0.03905 -0.00004 0.00000 0.00238 0.00238 -0.03667 D26 3.10498 0.00007 0.00000 0.00216 0.00216 3.10714 D27 3.13564 -0.00017 0.00000 0.00027 0.00027 3.13591 D28 -0.00352 -0.00006 0.00000 0.00005 0.00005 -0.00347 D29 -2.92099 -0.00043 0.00000 -0.02150 -0.02150 -2.94249 D30 0.35622 -0.00029 0.00000 -0.03161 -0.03162 0.32461 D31 0.03560 0.00081 0.00000 0.00102 0.00103 0.03663 D32 -2.97037 0.00095 0.00000 -0.00909 -0.00909 -2.97946 D33 1.95071 0.00088 0.00000 0.00482 0.00483 1.95554 D34 -1.05525 0.00102 0.00000 -0.00529 -0.00529 -1.06055 D35 -2.84899 -0.00127 0.00000 0.00451 0.00448 -2.84451 D36 1.29262 -0.00137 0.00000 0.00440 0.00445 1.29707 D37 1.40878 -0.00017 0.00000 -0.00901 -0.00899 1.39979 D38 1.06145 -0.00065 0.00000 -0.00563 -0.00564 1.05581 Item Value Threshold Converged? Maximum Force 0.003805 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.035267 0.001800 NO RMS Displacement 0.009407 0.001200 NO Predicted change in Energy= 8.301872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.076838 0.291513 -0.507743 2 6 0 2.155069 1.205032 -0.089739 3 6 0 0.608041 -0.631142 0.590595 4 6 0 1.591918 -1.543981 0.085812 5 6 0 2.784355 -1.105478 -0.421308 6 1 0 4.028079 0.615549 -0.919325 7 1 0 2.354948 2.270175 -0.170768 8 1 0 1.378503 -2.608042 0.141744 9 1 0 3.522348 -1.824570 -0.766595 10 6 0 -0.634071 -1.102739 1.025519 11 1 0 -0.808913 -2.175224 1.047933 12 1 0 -1.229311 -0.539691 1.735833 13 6 0 -0.059872 1.745099 0.775579 14 1 0 -0.944810 1.541628 1.361809 15 1 0 0.120255 2.790853 0.546623 16 6 0 0.895818 0.796797 0.481740 17 16 0 -2.238857 -0.289406 -0.548919 18 8 0 -3.403990 -0.177913 0.360309 19 8 0 -1.541211 1.000598 -0.891436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363416 0.000000 3 C 2.855276 2.495533 0.000000 4 C 2.434407 2.811589 1.433910 0.000000 5 C 1.429896 2.417519 2.446485 1.367977 0.000000 6 H 1.085936 2.131635 3.940908 3.407162 2.181010 7 H 2.133021 1.086759 3.471166 3.898184 3.412066 8 H 3.422513 3.898227 2.168689 1.086692 2.133341 9 H 2.177911 3.392061 3.429202 2.128823 1.086715 10 C 4.250374 3.787995 1.398000 2.456170 3.712001 11 H 4.858393 4.637415 2.145019 2.662355 4.026736 12 H 4.926201 4.222653 2.166978 3.419137 4.591610 13 C 3.687652 2.438527 2.475247 3.744628 4.200948 14 H 4.607783 3.439410 2.779756 4.193345 4.908498 15 H 4.012452 2.657113 3.456865 4.600970 4.818269 16 C 2.447701 1.441859 1.460710 2.473976 2.828554 17 S 5.347503 4.663773 3.085467 4.080648 5.090670 18 O 6.555533 5.746148 4.044111 5.186578 6.306102 19 O 4.687899 3.787743 3.078680 4.152878 4.833953 6 7 8 9 10 6 H 0.000000 7 H 2.469309 0.000000 8 H 4.305538 4.984787 0.000000 9 H 2.496653 4.299392 2.456619 0.000000 10 C 5.335782 4.662819 2.664104 4.583506 0.000000 11 H 5.920727 5.590780 2.406927 4.709065 1.086875 12 H 6.002048 4.937346 3.690513 5.521895 1.084380 13 C 4.567267 2.646249 4.628229 5.287073 2.915880 14 H 5.548947 3.710522 4.909796 5.984722 2.683715 15 H 4.706595 2.404082 5.558343 5.882254 3.994797 16 C 3.436116 2.173861 3.455649 3.915172 2.498898 17 S 6.342762 5.272334 4.351825 5.966205 2.390755 18 O 7.583053 6.280171 5.368941 7.208020 2.995039 19 O 5.582654 4.160678 4.755467 5.799723 2.986913 11 12 13 14 15 11 H 0.000000 12 H 1.823433 0.000000 13 C 4.000522 2.740427 0.000000 14 H 3.732556 2.133711 1.080824 0.000000 15 H 5.077065 3.785244 1.085572 1.832881 0.000000 16 C 3.472692 2.806264 1.378028 2.171913 2.140553 17 S 2.854994 2.510362 3.262129 2.945866 4.031578 18 O 3.346118 2.598495 3.879890 3.163446 4.611788 19 O 3.792527 3.061423 2.351081 2.392806 2.834342 16 17 18 19 16 C 0.000000 17 S 3.473944 0.000000 18 O 4.410573 1.482113 0.000000 19 O 2.804685 1.506034 2.534896 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.130787 0.363314 -0.457011 2 6 0 2.187038 1.243628 -0.017369 3 6 0 0.659013 -0.643911 0.557105 4 6 0 1.666334 -1.518883 0.031914 5 6 0 2.859924 -1.040519 -0.434852 6 1 0 4.083493 0.719474 -0.837482 7 1 0 2.370699 2.314266 -0.049787 8 1 0 1.469554 -2.587586 0.039065 9 1 0 3.615495 -1.732588 -0.796934 10 6 0 -0.582451 -1.153051 0.949466 11 1 0 -0.739954 -2.228138 0.923469 12 1 0 -1.199014 -0.630127 1.672156 13 6 0 -0.051053 1.711519 0.830241 14 1 0 -0.942465 1.469423 1.391450 15 1 0 0.115725 2.768761 0.648880 16 6 0 0.925046 0.791715 0.513772 17 16 0 -2.173119 -0.298917 -0.617677 18 8 0 -3.355390 -0.244505 0.274474 19 8 0 -1.491042 1.015294 -0.892921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1070371 0.6339004 0.5560499 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 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 678.4761559313 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 4.60D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001441 -0.000697 0.000306 Ang= 0.19 deg. 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 canonical form, NReq=151356049. 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) = -858.198442992 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037370 0.000143719 0.000034982 2 6 0.000124935 -0.000006690 -0.000167472 3 6 -0.000685162 -0.000073269 -0.000333825 4 6 0.000114468 -0.000077275 -0.000108714 5 6 -0.000068676 -0.000108172 0.000030410 6 1 -0.000003058 0.000006422 0.000000438 7 1 -0.000003436 -0.000005550 -0.000006531 8 1 0.000005182 0.000004288 0.000005988 9 1 -0.000004949 -0.000005172 0.000006700 10 6 -0.000033533 -0.000381431 0.000331468 11 1 0.000098511 -0.000020565 0.000058468 12 1 0.000005756 0.000064861 -0.000206174 13 6 0.000463102 -0.000070558 0.000951962 14 1 -0.000129940 0.000082363 -0.000156743 15 1 0.000098766 -0.000034355 -0.000129516 16 6 -0.000537039 0.000329965 -0.000032998 17 16 0.001186472 0.000372402 0.000467218 18 8 -0.000134925 -0.000042944 0.000104894 19 8 -0.000459104 -0.000178040 -0.000850556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001186472 RMS 0.000307229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833991 RMS 0.000381164 Search for a saddle point. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01545 0.00724 0.01233 0.01377 0.01588 Eigenvalues --- 0.01819 0.01907 0.02031 0.02184 0.02220 Eigenvalues --- 0.02632 0.02722 0.02841 0.03056 0.03775 Eigenvalues --- 0.05069 0.08621 0.10818 0.11026 0.11377 Eigenvalues --- 0.11702 0.12305 0.12444 0.12712 0.14200 Eigenvalues --- 0.17297 0.18396 0.18667 0.19649 0.21057 Eigenvalues --- 0.23628 0.28200 0.31316 0.32246 0.35071 Eigenvalues --- 0.35330 0.35484 0.35622 0.35763 0.36239 Eigenvalues --- 0.36318 0.37165 0.37350 0.45586 0.53049 Eigenvalues --- 0.54226 0.54869 0.58426 0.66874 0.76416 Eigenvalues --- 0.94713 Eigenvectors required to have negative eigenvalues: R17 D20 D30 D29 D18 1 -0.68133 -0.35063 0.31281 0.26985 -0.26418 R18 D23 R7 D32 R20 1 -0.20769 0.10722 0.09355 0.09101 0.08636 RFO step: Lambda0=6.890259273D-06 Lambda=-3.41793592D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01015440 RMS(Int)= 0.00010068 Iteration 2 RMS(Cart)= 0.00017571 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57648 -0.00010 0.00000 0.00054 0.00054 2.57702 R2 2.70211 0.00011 0.00000 -0.00103 -0.00103 2.70108 R3 2.05212 0.00000 0.00000 -0.00001 -0.00001 2.05211 R4 2.05368 -0.00001 0.00000 -0.00001 -0.00001 2.05366 R5 2.72472 0.00009 0.00000 -0.00071 -0.00071 2.72401 R6 2.70970 0.00014 0.00000 -0.00155 -0.00155 2.70815 R7 2.64184 0.00011 0.00000 0.00261 0.00261 2.64444 R8 2.76034 0.00057 0.00000 -0.00180 -0.00180 2.75854 R9 2.58510 -0.00004 0.00000 0.00087 0.00087 2.58597 R10 2.05355 -0.00001 0.00000 0.00000 0.00000 2.05355 R11 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05358 R12 2.05390 0.00001 0.00000 0.00010 0.00010 2.05400 R13 2.04918 -0.00010 0.00000 -0.00007 -0.00007 2.04912 R14 2.04246 -0.00031 0.00000 0.00005 0.00005 2.04251 R15 2.05143 0.00001 0.00000 0.00004 0.00004 2.05147 R16 2.60410 -0.00054 0.00000 0.00113 0.00113 2.60522 R17 4.44290 -0.00051 0.00000 -0.01137 -0.01137 4.43153 R18 4.52175 0.00042 0.00000 0.00307 0.00307 4.52482 R19 2.80079 0.00017 0.00000 0.00117 0.00117 2.80196 R20 2.84599 -0.00064 0.00000 0.00193 0.00193 2.84792 A1 2.09183 0.00003 0.00000 -0.00019 -0.00019 2.09164 A2 2.10422 -0.00002 0.00000 -0.00002 -0.00002 2.10420 A3 2.08704 -0.00001 0.00000 0.00021 0.00021 2.08724 A4 2.10539 0.00000 0.00000 0.00002 0.00002 2.10541 A5 2.12030 -0.00001 0.00000 -0.00031 -0.00031 2.11999 A6 2.05746 0.00000 0.00000 0.00029 0.00029 2.05776 A7 2.09949 -0.00030 0.00000 0.00059 0.00059 2.10008 A8 2.04982 -0.00021 0.00000 0.00036 0.00036 2.05018 A9 2.12704 0.00052 0.00000 -0.00111 -0.00111 2.12593 A10 2.12297 0.00007 0.00000 -0.00021 -0.00021 2.12276 A11 2.06063 -0.00003 0.00000 0.00037 0.00037 2.06100 A12 2.09918 -0.00004 0.00000 -0.00017 -0.00017 2.09901 A13 2.11050 0.00007 0.00000 -0.00012 -0.00012 2.11038 A14 2.08102 -0.00003 0.00000 0.00020 0.00020 2.08121 A15 2.09167 -0.00004 0.00000 -0.00008 -0.00008 2.09159 A16 2.07398 -0.00007 0.00000 -0.00179 -0.00181 2.07216 A17 2.11337 -0.00001 0.00000 -0.00218 -0.00220 2.11117 A18 1.99385 0.00009 0.00000 -0.00089 -0.00091 1.99294 A19 2.01706 -0.00038 0.00000 -0.00067 -0.00067 2.01639 A20 2.15788 0.00019 0.00000 0.00161 0.00161 2.15949 A21 2.09771 0.00030 0.00000 -0.00089 -0.00089 2.09682 A22 1.83387 0.00077 0.00000 -0.00010 -0.00011 1.83376 A23 1.63871 -0.00183 0.00000 -0.00609 -0.00609 1.63262 A24 2.06960 0.00004 0.00000 0.00037 0.00037 2.06997 A25 2.08905 0.00001 0.00000 -0.00030 -0.00030 2.08874 A26 2.11788 -0.00006 0.00000 -0.00030 -0.00030 2.11758 A27 2.02556 0.00016 0.00000 -0.00177 -0.00177 2.02378 A28 1.98433 -0.00171 0.00000 -0.01290 -0.01291 1.97143 A29 1.66591 -0.00120 0.00000 -0.01811 -0.01810 1.64781 D1 -3.11702 0.00001 0.00000 0.00104 0.00104 -3.11598 D2 0.03426 0.00001 0.00000 0.00023 0.00023 0.03448 D3 0.00991 0.00001 0.00000 0.00051 0.00051 0.01042 D4 -3.12200 0.00001 0.00000 -0.00030 -0.00030 -3.12230 D5 -0.00842 0.00001 0.00000 -0.00093 -0.00093 -0.00936 D6 3.13097 0.00001 0.00000 -0.00084 -0.00084 3.13012 D7 -3.13550 0.00001 0.00000 -0.00041 -0.00041 -3.13591 D8 0.00389 0.00001 0.00000 -0.00032 -0.00032 0.00357 D9 -0.01569 -0.00004 0.00000 0.00180 0.00180 -0.01389 D10 -3.03524 0.00006 0.00000 0.00391 0.00391 -3.03132 D11 3.13533 -0.00005 0.00000 0.00101 0.00101 3.13634 D12 0.11578 0.00006 0.00000 0.00312 0.00312 0.11890 D13 3.07193 0.00010 0.00000 0.00096 0.00096 3.07290 D14 -0.09998 0.00009 0.00000 0.00054 0.00054 -0.09944 D15 0.05342 -0.00005 0.00000 0.00250 0.00250 0.05592 D16 -3.11850 -0.00006 0.00000 0.00208 0.00208 -3.11642 D17 0.08401 0.00005 0.00000 0.00164 0.00164 0.08565 D18 2.72879 0.00009 0.00000 -0.00966 -0.00966 2.71913 D19 3.09696 0.00015 0.00000 0.00015 0.00015 3.09711 D20 -0.54144 0.00019 0.00000 -0.01116 -0.01115 -0.55260 D21 -0.02729 0.00006 0.00000 -0.00310 -0.00310 -0.03038 D22 2.99016 -0.00004 0.00000 -0.00525 -0.00525 2.98491 D23 -3.04373 -0.00002 0.00000 -0.00166 -0.00166 -3.04540 D24 -0.02629 -0.00013 0.00000 -0.00381 -0.00381 -0.03010 D25 -0.03667 0.00001 0.00000 -0.00049 -0.00049 -0.03716 D26 3.10714 0.00000 0.00000 -0.00058 -0.00058 3.10656 D27 3.13591 0.00002 0.00000 -0.00007 -0.00007 3.13584 D28 -0.00347 0.00002 0.00000 -0.00016 -0.00016 -0.00363 D29 -2.94249 -0.00053 0.00000 -0.00008 -0.00008 -2.94257 D30 0.32461 -0.00043 0.00000 0.00205 0.00205 0.32665 D31 0.03663 0.00029 0.00000 0.00025 0.00025 0.03688 D32 -2.97946 0.00039 0.00000 0.00238 0.00237 -2.97708 D33 1.95554 0.00011 0.00000 -0.00404 -0.00403 1.95151 D34 -1.06055 0.00021 0.00000 -0.00191 -0.00191 -1.06246 D35 -2.84451 -0.00079 0.00000 0.01786 0.01786 -2.82665 D36 1.29707 -0.00064 0.00000 0.02104 0.02104 1.31811 D37 1.39979 0.00012 0.00000 -0.01828 -0.01828 1.38150 D38 1.05581 -0.00014 0.00000 -0.01216 -0.01215 1.04365 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.049800 0.001800 NO RMS Displacement 0.010188 0.001200 NO Predicted change in Energy=-1.367104D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.075597 0.292774 -0.505055 2 6 0 2.152346 1.205152 -0.086896 3 6 0 0.606671 -0.632611 0.589032 4 6 0 1.590241 -1.543879 0.083141 5 6 0 2.783530 -1.103951 -0.421982 6 1 0 4.027267 0.618167 -0.914557 7 1 0 2.351420 2.270566 -0.166231 8 1 0 1.377092 -2.608127 0.136458 9 1 0 3.521984 -1.822245 -0.767927 10 6 0 -0.636935 -1.104866 1.023405 11 1 0 -0.809858 -2.177736 1.044874 12 1 0 -1.226360 -0.545399 1.741304 13 6 0 -0.066234 1.741898 0.771049 14 1 0 -0.953021 1.539059 1.354746 15 1 0 0.113122 2.787449 0.540473 16 6 0 0.892749 0.794784 0.481335 17 16 0 -2.230955 -0.289867 -0.537795 18 8 0 -3.389598 -0.151560 0.377037 19 8 0 -1.523920 0.989451 -0.904748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363702 0.000000 3 C 2.854638 2.494666 0.000000 4 C 2.434246 2.811058 1.433089 0.000000 5 C 1.429351 2.417153 2.446022 1.368439 0.000000 6 H 1.085932 2.131877 3.940266 3.407190 2.180642 7 H 2.133282 1.086752 3.470303 3.897637 3.411669 8 H 3.422234 3.897692 2.168187 1.086691 2.133652 9 H 2.177537 3.391879 3.428646 2.129187 1.086710 10 C 4.251174 3.788013 1.399379 2.457059 3.713317 11 H 4.858236 4.636754 2.145171 2.662175 4.027048 12 H 4.924987 4.221658 2.166874 3.417559 4.590316 13 C 3.687750 2.438496 2.474717 3.743455 4.200396 14 H 4.608888 3.439932 2.781206 4.194004 4.909590 15 H 4.011582 2.656255 3.455830 4.599069 4.816678 16 C 2.447407 1.441483 1.459759 2.472731 2.827760 17 S 5.338543 4.653142 3.072350 4.069355 5.081457 18 O 6.540204 5.724426 4.030697 5.179162 6.297062 19 O 4.669119 3.772313 3.066249 4.134210 4.813473 6 7 8 9 10 6 H 0.000000 7 H 2.469590 0.000000 8 H 4.305465 4.984233 0.000000 9 H 2.496482 4.299227 2.456845 0.000000 10 C 5.336602 4.662514 2.665102 4.584769 0.000000 11 H 5.920660 5.589977 2.406907 4.709297 1.086928 12 H 6.000673 4.936483 3.688948 5.520267 1.084345 13 C 4.567361 2.646325 4.626944 5.286480 2.914352 14 H 5.549869 3.710499 4.910478 5.985798 2.683288 15 H 4.705680 2.403451 5.556356 5.880606 3.993235 16 C 3.435827 2.173705 3.454465 3.914380 2.498489 17 S 6.334968 5.262323 4.341307 5.957974 2.375389 18 O 7.567733 6.254688 5.367861 7.202229 2.983913 19 O 5.563598 4.147882 4.737357 5.778019 2.981725 11 12 13 14 15 11 H 0.000000 12 H 1.822913 0.000000 13 C 3.998935 2.742082 0.000000 14 H 3.732436 2.137547 1.080850 0.000000 15 H 5.075369 3.787359 1.085593 1.832534 0.000000 16 C 3.471646 2.806107 1.378625 2.173398 2.140567 17 S 2.844012 2.503757 3.244559 2.925713 4.015873 18 O 3.347604 2.587650 3.845150 3.122661 4.575318 19 O 3.787081 3.073418 2.345063 2.394433 2.828670 16 17 18 19 16 C 0.000000 17 S 3.460148 0.000000 18 O 4.386906 1.482733 0.000000 19 O 2.792743 1.507053 2.534883 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.127313 0.369666 -0.447771 2 6 0 2.179483 1.246578 -0.009221 3 6 0 0.654726 -0.645745 0.554331 4 6 0 1.664556 -1.516646 0.029432 5 6 0 2.859284 -1.034237 -0.431580 6 1 0 4.080727 0.729258 -0.823194 7 1 0 2.360543 2.317754 -0.038006 8 1 0 1.469916 -2.585761 0.031992 9 1 0 3.617414 -1.723672 -0.793321 10 6 0 -0.588320 -1.158216 0.942240 11 1 0 -0.741965 -2.233844 0.913434 12 1 0 -1.201873 -0.641163 1.671632 13 6 0 -0.064973 1.706395 0.825793 14 1 0 -0.959192 1.462702 1.381871 15 1 0 0.099710 2.764028 0.644676 16 6 0 0.916690 0.789770 0.514757 17 16 0 -2.166019 -0.303364 -0.614219 18 8 0 -3.344744 -0.225567 0.281915 19 8 0 -1.475447 1.002958 -0.910600 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1131998 0.6369849 0.5587812 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 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 679.3884998491 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 4.60D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000168 0.000780 -0.000388 Ang= 0.10 deg. 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 canonical form, NReq=151356049. 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) = -858.198462873 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012658 0.000055860 0.000022656 2 6 0.000009534 0.000003387 -0.000086069 3 6 -0.000454396 -0.000042271 -0.000261858 4 6 0.000096100 -0.000073874 -0.000047795 5 6 -0.000027699 -0.000052512 0.000003719 6 1 -0.000004103 0.000006673 -0.000003817 7 1 0.000000209 -0.000003817 -0.000013811 8 1 0.000013133 0.000001196 0.000022969 9 1 -0.000002819 -0.000005870 0.000007196 10 6 -0.000207501 -0.000147293 0.000109113 11 1 0.000038245 -0.000025321 0.000030629 12 1 0.000033141 0.000023043 -0.000017453 13 6 0.000063870 0.000071864 0.000303239 14 1 -0.000100561 -0.000002995 -0.000037232 15 1 0.000112796 -0.000032309 -0.000072839 16 6 -0.000113659 0.000145797 0.000027258 17 16 0.000743596 0.000113769 0.000230706 18 8 0.000074223 -0.000022549 -0.000005334 19 8 -0.000286768 -0.000012778 -0.000211277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743596 RMS 0.000151614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001407567 RMS 0.000280653 Search for a saddle point. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01552 0.00986 0.01232 0.01382 0.01582 Eigenvalues --- 0.01814 0.01904 0.02030 0.02185 0.02219 Eigenvalues --- 0.02632 0.02718 0.02845 0.03089 0.03781 Eigenvalues --- 0.05081 0.08503 0.10798 0.11030 0.11376 Eigenvalues --- 0.11702 0.12298 0.12444 0.12713 0.14178 Eigenvalues --- 0.17220 0.18410 0.18646 0.19648 0.21103 Eigenvalues --- 0.23535 0.28128 0.31312 0.32245 0.35063 Eigenvalues --- 0.35330 0.35485 0.35622 0.35761 0.36234 Eigenvalues --- 0.36318 0.37164 0.37351 0.45632 0.52897 Eigenvalues --- 0.54199 0.54866 0.58154 0.66876 0.76240 Eigenvalues --- 0.93003 Eigenvectors required to have negative eigenvalues: R17 D20 D30 D18 D29 1 0.68153 0.35635 -0.30500 0.27087 -0.25892 R18 D23 R7 D32 A29 1 0.20308 -0.10563 -0.09490 -0.09399 0.08881 RFO step: Lambda0=5.719240110D-07 Lambda=-1.28029489D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00372483 RMS(Int)= 0.00001286 Iteration 2 RMS(Cart)= 0.00002466 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57702 -0.00001 0.00000 -0.00007 -0.00007 2.57695 R2 2.70108 0.00010 0.00000 0.00010 0.00010 2.70118 R3 2.05211 0.00000 0.00000 -0.00001 -0.00001 2.05211 R4 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R5 2.72401 0.00000 0.00000 0.00021 0.00021 2.72422 R6 2.70815 0.00011 0.00000 0.00008 0.00008 2.70822 R7 2.64444 0.00021 0.00000 0.00018 0.00018 2.64462 R8 2.75854 0.00030 0.00000 0.00032 0.00032 2.75886 R9 2.58597 0.00002 0.00000 0.00004 0.00004 2.58602 R10 2.05355 0.00000 0.00000 -0.00001 -0.00001 2.05354 R11 2.05358 0.00000 0.00000 0.00000 0.00000 2.05359 R12 2.05400 0.00002 0.00000 0.00005 0.00005 2.05405 R13 2.04912 -0.00002 0.00000 -0.00007 -0.00007 2.04905 R14 2.04251 -0.00015 0.00000 0.00033 0.00032 2.04284 R15 2.05147 0.00000 0.00000 0.00002 0.00002 2.05149 R16 2.60522 -0.00030 0.00000 -0.00020 -0.00020 2.60502 R17 4.43153 -0.00055 0.00000 0.00647 0.00647 4.43800 R18 4.52482 0.00028 0.00000 0.00553 0.00553 4.53035 R19 2.80196 -0.00006 0.00000 0.00028 0.00028 2.80224 R20 2.84792 -0.00041 0.00000 -0.00045 -0.00045 2.84747 A1 2.09164 0.00002 0.00000 -0.00002 -0.00002 2.09163 A2 2.10420 -0.00002 0.00000 -0.00001 -0.00001 2.10419 A3 2.08724 0.00000 0.00000 0.00003 0.00003 2.08727 A4 2.10541 0.00003 0.00000 -0.00006 -0.00006 2.10535 A5 2.11999 -0.00007 0.00000 0.00008 0.00008 2.12007 A6 2.05776 0.00004 0.00000 -0.00002 -0.00002 2.05774 A7 2.10008 -0.00002 0.00000 0.00007 0.00007 2.10014 A8 2.05018 -0.00015 0.00000 -0.00002 -0.00002 2.05016 A9 2.12593 0.00018 0.00000 0.00006 0.00006 2.12598 A10 2.12276 0.00001 0.00000 -0.00001 -0.00001 2.12276 A11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 A12 2.09901 -0.00001 0.00000 -0.00002 -0.00002 2.09900 A13 2.11038 0.00006 0.00000 0.00005 0.00005 2.11043 A14 2.08121 -0.00002 0.00000 0.00002 0.00002 2.08123 A15 2.09159 -0.00004 0.00000 -0.00008 -0.00008 2.09152 A16 2.07216 -0.00002 0.00000 -0.00050 -0.00050 2.07167 A17 2.11117 -0.00004 0.00000 -0.00061 -0.00061 2.11056 A18 1.99294 0.00004 0.00000 0.00020 0.00020 1.99314 A19 2.01639 -0.00024 0.00000 0.00045 0.00045 2.01685 A20 2.15949 -0.00004 0.00000 0.00058 0.00058 2.16007 A21 2.09682 0.00035 0.00000 -0.00059 -0.00059 2.09624 A22 1.83376 0.00062 0.00000 0.00203 0.00203 1.83579 A23 1.63262 -0.00141 0.00000 -0.00421 -0.00421 1.62841 A24 2.06997 0.00012 0.00000 -0.00011 -0.00011 2.06986 A25 2.08874 0.00031 0.00000 -0.00026 -0.00026 2.08848 A26 2.11758 -0.00044 0.00000 0.00036 0.00036 2.11794 A27 2.02378 0.00003 0.00000 -0.00074 -0.00074 2.02305 A28 1.97143 -0.00106 0.00000 -0.00622 -0.00622 1.96521 A29 1.64781 -0.00070 0.00000 -0.00659 -0.00659 1.64123 D1 -3.11598 0.00002 0.00000 0.00041 0.00041 -3.11557 D2 0.03448 0.00002 0.00000 -0.00026 -0.00026 0.03423 D3 0.01042 0.00001 0.00000 0.00017 0.00017 0.01059 D4 -3.12230 0.00001 0.00000 -0.00050 -0.00050 -3.12280 D5 -0.00936 0.00001 0.00000 -0.00021 -0.00021 -0.00957 D6 3.13012 0.00001 0.00000 0.00004 0.00004 3.13016 D7 -3.13591 0.00002 0.00000 0.00004 0.00004 -3.13587 D8 0.00357 0.00002 0.00000 0.00028 0.00028 0.00385 D9 -0.01389 -0.00006 0.00000 0.00093 0.00093 -0.01296 D10 -3.03132 0.00007 0.00000 0.00100 0.00100 -3.03033 D11 3.13634 -0.00006 0.00000 0.00028 0.00028 3.13662 D12 0.11890 0.00007 0.00000 0.00034 0.00034 0.11925 D13 3.07290 0.00005 0.00000 0.00158 0.00158 3.07447 D14 -0.09944 0.00003 0.00000 0.00117 0.00117 -0.09827 D15 0.05592 -0.00004 0.00000 0.00070 0.00070 0.05662 D16 -3.11642 -0.00005 0.00000 0.00030 0.00030 -3.11612 D17 0.08565 0.00002 0.00000 -0.00006 -0.00006 0.08559 D18 2.71913 -0.00003 0.00000 -0.00201 -0.00201 2.71712 D19 3.09711 0.00008 0.00000 0.00085 0.00085 3.09795 D20 -0.55260 0.00003 0.00000 -0.00110 -0.00110 -0.55370 D21 -0.03038 0.00007 0.00000 -0.00113 -0.00113 -0.03151 D22 2.98491 -0.00001 0.00000 -0.00124 -0.00124 2.98368 D23 -3.04540 0.00000 0.00000 -0.00201 -0.00201 -3.04741 D24 -0.03010 -0.00008 0.00000 -0.00213 -0.00213 -0.03223 D25 -0.03716 0.00000 0.00000 -0.00003 -0.00003 -0.03720 D26 3.10656 0.00000 0.00000 -0.00028 -0.00028 3.10628 D27 3.13584 0.00001 0.00000 0.00038 0.00038 3.13621 D28 -0.00363 0.00001 0.00000 0.00013 0.00013 -0.00350 D29 -2.94257 -0.00033 0.00000 -0.00450 -0.00450 -2.94708 D30 0.32665 -0.00023 0.00000 -0.00440 -0.00440 0.32225 D31 0.03688 0.00018 0.00000 -0.00100 -0.00100 0.03588 D32 -2.97708 0.00027 0.00000 -0.00089 -0.00090 -2.97798 D33 1.95151 0.00011 0.00000 -0.00144 -0.00143 1.95007 D34 -1.06246 0.00021 0.00000 -0.00133 -0.00133 -1.06379 D35 -2.82665 -0.00072 0.00000 0.00340 0.00340 -2.82325 D36 1.31811 -0.00074 0.00000 0.00503 0.00504 1.32315 D37 1.38150 0.00007 0.00000 -0.00577 -0.00577 1.37574 D38 1.04365 -0.00018 0.00000 -0.00406 -0.00406 1.03959 Item Value Threshold Converged? Maximum Force 0.001408 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.015362 0.001800 NO RMS Displacement 0.003727 0.001200 NO Predicted change in Energy=-6.116400D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.074325 0.293212 -0.504647 2 6 0 2.151408 1.205430 -0.085534 3 6 0 0.605201 -0.632633 0.588943 4 6 0 1.588390 -1.543673 0.081787 5 6 0 2.781746 -1.103548 -0.423069 6 1 0 4.026015 0.618735 -0.913991 7 1 0 2.350749 2.270849 -0.164098 8 1 0 1.375066 -2.607925 0.134255 9 1 0 3.519948 -1.821757 -0.769734 10 6 0 -0.637887 -1.105140 1.024821 11 1 0 -0.810141 -2.178146 1.046201 12 1 0 -1.225205 -0.546274 1.744859 13 6 0 -0.067326 1.742265 0.771450 14 1 0 -0.956786 1.539168 1.351295 15 1 0 0.113455 2.787791 0.541837 16 6 0 0.891403 0.794967 0.482003 17 16 0 -2.225147 -0.292002 -0.536645 18 8 0 -3.381469 -0.147012 0.380329 19 8 0 -1.518607 0.984753 -0.912400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363663 0.000000 3 C 2.854768 2.494825 0.000000 4 C 2.434349 2.811149 1.433129 0.000000 5 C 1.429404 2.417155 2.446074 1.368463 0.000000 6 H 1.085929 2.131832 3.940393 3.407287 2.180703 7 H 2.133210 1.086751 3.470478 3.897722 3.411654 8 H 3.422320 3.897780 2.168227 1.086688 2.133661 9 H 2.177600 3.391887 3.428668 2.129163 1.086712 10 C 4.251492 3.788375 1.399472 2.457221 3.713527 11 H 4.858170 4.636829 2.144968 2.661879 4.026807 12 H 4.924528 4.221412 2.166561 3.417152 4.589785 13 C 3.687567 2.438317 2.475024 3.743584 4.200326 14 H 4.609423 3.440454 2.781673 4.194458 4.910085 15 H 4.010587 2.655317 3.455914 4.598768 4.815946 16 C 2.447526 1.441593 1.459928 2.472893 2.827881 17 S 5.331783 4.647584 3.064939 4.061059 5.073508 18 O 6.531023 5.714792 4.021553 5.171004 6.288531 19 O 4.662566 3.768476 3.062766 4.127321 4.805568 6 7 8 9 10 6 H 0.000000 7 H 2.469481 0.000000 8 H 4.305541 4.984316 0.000000 9 H 2.496580 4.299214 2.456782 0.000000 10 C 5.336921 4.662915 2.665230 4.584928 0.000000 11 H 5.920583 5.590135 2.406550 4.708960 1.086955 12 H 6.000170 4.936370 3.688611 5.519648 1.084309 13 C 4.567107 2.646080 4.627165 5.286400 2.915039 14 H 5.550408 3.711005 4.910916 5.986295 2.683402 15 H 4.704505 2.402303 5.556216 5.879825 3.994083 16 C 3.435935 2.173791 3.454638 3.914503 2.498757 17 S 6.328417 5.257930 4.333028 5.949840 2.370393 18 O 7.558601 6.245060 5.361087 7.194231 2.976679 19 O 5.556691 4.145590 4.730345 5.769219 2.982640 11 12 13 14 15 11 H 0.000000 12 H 1.823021 0.000000 13 C 3.999611 2.743287 0.000000 14 H 3.732695 2.139161 1.081022 0.000000 15 H 5.076214 3.788834 1.085601 1.832948 0.000000 16 C 3.471739 2.806023 1.378519 2.173777 2.140125 17 S 2.839926 2.503956 3.241226 2.919973 4.014637 18 O 3.343743 2.582793 3.834826 3.108869 4.566579 19 O 3.787080 3.080771 2.348487 2.397360 2.833616 16 17 18 19 16 C 0.000000 17 S 3.454277 0.000000 18 O 4.376654 1.482884 0.000000 19 O 2.790794 1.506816 2.534225 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.124824 0.369706 -0.446062 2 6 0 2.177253 1.246696 -0.007229 3 6 0 0.651456 -0.645474 0.554720 4 6 0 1.661022 -1.516406 0.029254 5 6 0 2.856088 -1.034129 -0.431092 6 1 0 4.078474 0.729165 -0.821004 7 1 0 2.358745 2.317812 -0.035465 8 1 0 1.466056 -2.585459 0.031182 9 1 0 3.614030 -1.723674 -0.793022 10 6 0 -0.591349 -1.157947 0.943730 11 1 0 -0.744476 -2.233681 0.915084 12 1 0 -1.203068 -0.641247 1.674857 13 6 0 -0.067634 1.707231 0.825704 14 1 0 -0.964726 1.463702 1.377543 15 1 0 0.098700 2.764744 0.645346 16 6 0 0.913767 0.790163 0.515618 17 16 0 -2.161430 -0.305026 -0.613875 18 8 0 -3.338382 -0.220166 0.284193 19 8 0 -1.470796 0.998918 -0.919238 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1116681 0.6386172 0.5602789 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 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 679.7297190800 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 4.60D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000487 0.000259 0.000065 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=151356049. 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) = -858.198470205 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005912 -0.000011736 0.000014395 2 6 -0.000024803 -0.000001153 -0.000047679 3 6 -0.000066453 0.000008505 -0.000159556 4 6 -0.000014189 0.000019172 -0.000006244 5 6 0.000001061 0.000007586 -0.000015421 6 1 -0.000002235 0.000001342 -0.000002931 7 1 -0.000002705 -0.000000950 -0.000005893 8 1 0.000011698 -0.000001217 0.000025049 9 1 0.000001192 -0.000000793 0.000006582 10 6 -0.000066893 -0.000062378 0.000002833 11 1 0.000001494 -0.000010521 0.000019566 12 1 -0.000021380 0.000008183 -0.000033786 13 6 -0.000023804 0.000049071 0.000153114 14 1 0.000002338 0.000027864 -0.000066637 15 1 0.000073615 -0.000020715 -0.000035792 16 6 -0.000002038 -0.000024141 0.000074509 17 16 0.000282733 -0.000002449 0.000231564 18 8 -0.000010344 -0.000012357 -0.000099099 19 8 -0.000145199 0.000026686 -0.000054573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282733 RMS 0.000067389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000518000 RMS 0.000099859 Search for a saddle point. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01443 0.01202 0.01352 0.01546 0.01569 Eigenvalues --- 0.01802 0.01906 0.02030 0.02184 0.02221 Eigenvalues --- 0.02629 0.02704 0.02850 0.03220 0.03782 Eigenvalues --- 0.05093 0.08194 0.10740 0.11035 0.11375 Eigenvalues --- 0.11702 0.12291 0.12443 0.12714 0.14237 Eigenvalues --- 0.17074 0.18429 0.18621 0.19652 0.21153 Eigenvalues --- 0.23395 0.28044 0.31308 0.32245 0.35047 Eigenvalues --- 0.35330 0.35476 0.35622 0.35758 0.36228 Eigenvalues --- 0.36316 0.37164 0.37351 0.45744 0.52513 Eigenvalues --- 0.54156 0.54863 0.57749 0.66832 0.75960 Eigenvalues --- 0.89963 Eigenvectors required to have negative eigenvalues: R17 D20 D30 D18 D29 1 0.66988 0.36243 -0.29032 0.27666 -0.24428 R18 D36 A29 D37 D35 1 0.19008 -0.12170 0.12057 0.11324 -0.10822 RFO step: Lambda0=2.370840304D-08 Lambda=-2.25239770D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114566 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57695 0.00000 0.00000 0.00007 0.00007 2.57702 R2 2.70118 -0.00001 0.00000 -0.00024 -0.00024 2.70095 R3 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R4 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R5 2.72422 -0.00001 0.00000 -0.00003 -0.00003 2.72418 R6 2.70822 -0.00001 0.00000 -0.00044 -0.00044 2.70778 R7 2.64462 0.00010 0.00000 0.00055 0.00055 2.64517 R8 2.75886 0.00006 0.00000 -0.00036 -0.00036 2.75851 R9 2.58602 0.00001 0.00000 0.00018 0.00018 2.58620 R10 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R11 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05358 R12 2.05405 0.00001 0.00000 0.00005 0.00005 2.05410 R13 2.04905 -0.00001 0.00000 0.00004 0.00004 2.04908 R14 2.04284 -0.00008 0.00000 -0.00011 -0.00011 2.04273 R15 2.05149 0.00000 0.00000 0.00002 0.00002 2.05150 R16 2.60502 -0.00005 0.00000 0.00018 0.00018 2.60520 R17 4.43800 -0.00016 0.00000 0.00257 0.00257 4.44057 R18 4.53035 0.00004 0.00000 0.00080 0.00080 4.53115 R19 2.80224 -0.00005 0.00000 0.00010 0.00010 2.80234 R20 2.84747 -0.00008 0.00000 0.00015 0.00015 2.84762 A1 2.09163 0.00000 0.00000 -0.00005 -0.00005 2.09157 A2 2.10419 0.00000 0.00000 -0.00002 -0.00002 2.10417 A3 2.08727 0.00000 0.00000 0.00007 0.00007 2.08734 A4 2.10535 0.00000 0.00000 -0.00004 -0.00004 2.10531 A5 2.12007 -0.00001 0.00000 0.00002 0.00002 2.12010 A6 2.05774 0.00000 0.00000 0.00001 0.00001 2.05775 A7 2.10014 -0.00003 0.00000 0.00009 0.00009 2.10023 A8 2.05016 -0.00003 0.00000 0.00016 0.00016 2.05032 A9 2.12598 0.00006 0.00000 -0.00027 -0.00027 2.12571 A10 2.12276 0.00002 0.00000 0.00002 0.00002 2.12277 A11 2.06101 -0.00001 0.00000 0.00006 0.00006 2.06107 A12 2.09900 -0.00001 0.00000 -0.00008 -0.00008 2.09891 A13 2.11043 0.00001 0.00000 -0.00006 -0.00006 2.11037 A14 2.08123 0.00000 0.00000 0.00008 0.00008 2.08131 A15 2.09152 0.00000 0.00000 -0.00001 -0.00001 2.09150 A16 2.07167 0.00000 0.00000 -0.00033 -0.00033 2.07134 A17 2.11056 0.00002 0.00000 -0.00048 -0.00048 2.11008 A18 1.99314 -0.00001 0.00000 -0.00039 -0.00039 1.99275 A19 2.01685 -0.00009 0.00000 0.00026 0.00026 2.01710 A20 2.16007 0.00006 0.00000 0.00070 0.00070 2.16077 A21 2.09624 0.00006 0.00000 -0.00071 -0.00071 2.09552 A22 1.83579 0.00029 0.00000 0.00113 0.00113 1.83692 A23 1.62841 -0.00052 0.00000 -0.00165 -0.00165 1.62676 A24 2.06986 0.00002 0.00000 -0.00007 -0.00007 2.06980 A25 2.08848 0.00005 0.00000 -0.00038 -0.00038 2.08810 A26 2.11794 -0.00008 0.00000 0.00042 0.00042 2.11835 A27 2.02305 0.00005 0.00000 -0.00005 -0.00005 2.02300 A28 1.96521 -0.00037 0.00000 -0.00156 -0.00156 1.96365 A29 1.64123 -0.00023 0.00000 -0.00117 -0.00117 1.64006 D1 -3.11557 0.00000 0.00000 0.00006 0.00006 -3.11551 D2 0.03423 0.00001 0.00000 -0.00014 -0.00014 0.03409 D3 0.01059 0.00000 0.00000 -0.00008 -0.00008 0.01051 D4 -3.12280 0.00001 0.00000 -0.00028 -0.00028 -3.12308 D5 -0.00957 0.00001 0.00000 0.00023 0.00023 -0.00933 D6 3.13016 0.00001 0.00000 0.00035 0.00035 3.13050 D7 -3.13587 0.00001 0.00000 0.00037 0.00037 -3.13550 D8 0.00385 0.00001 0.00000 0.00049 0.00049 0.00434 D9 -0.01296 -0.00005 0.00000 -0.00021 -0.00021 -0.01317 D10 -3.03033 0.00001 0.00000 0.00007 0.00007 -3.03025 D11 3.13662 -0.00004 0.00000 -0.00041 -0.00041 3.13621 D12 0.11925 0.00002 0.00000 -0.00012 -0.00012 0.11913 D13 3.07447 -0.00002 0.00000 -0.00061 -0.00061 3.07386 D14 -0.09827 -0.00002 0.00000 -0.00075 -0.00075 -0.09902 D15 0.05662 -0.00003 0.00000 -0.00038 -0.00038 0.05624 D16 -3.11612 -0.00003 0.00000 -0.00052 -0.00052 -3.11664 D17 0.08559 0.00002 0.00000 0.00105 0.00105 0.08664 D18 2.71712 0.00004 0.00000 -0.00169 -0.00169 2.71543 D19 3.09795 0.00002 0.00000 0.00084 0.00084 3.09879 D20 -0.55370 0.00004 0.00000 -0.00190 -0.00190 -0.55560 D21 -0.03151 0.00006 0.00000 0.00046 0.00046 -0.03105 D22 2.98368 0.00001 0.00000 0.00011 0.00011 2.98378 D23 -3.04741 0.00006 0.00000 0.00067 0.00067 -3.04674 D24 -0.03223 0.00001 0.00000 0.00032 0.00032 -0.03191 D25 -0.03720 -0.00001 0.00000 0.00004 0.00004 -0.03716 D26 3.10628 0.00000 0.00000 -0.00008 -0.00008 3.10620 D27 3.13621 -0.00001 0.00000 0.00018 0.00018 3.13639 D28 -0.00350 0.00000 0.00000 0.00007 0.00007 -0.00343 D29 -2.94708 -0.00010 0.00000 -0.00204 -0.00204 -2.94911 D30 0.32225 -0.00005 0.00000 -0.00170 -0.00170 0.32055 D31 0.03588 0.00008 0.00000 -0.00008 -0.00008 0.03580 D32 -2.97798 0.00014 0.00000 0.00025 0.00025 -2.97773 D33 1.95007 0.00012 0.00000 0.00002 0.00002 1.95009 D34 -1.06379 0.00017 0.00000 0.00035 0.00035 -1.06344 D35 -2.82325 -0.00025 0.00000 -0.00057 -0.00057 -2.82381 D36 1.32315 -0.00020 0.00000 0.00051 0.00051 1.32366 D37 1.37574 0.00015 0.00000 0.00083 0.00083 1.37657 D38 1.03959 0.00006 0.00000 0.00081 0.00081 1.04040 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.004472 0.001800 NO RMS Displacement 0.001146 0.001200 YES Predicted change in Energy=-1.114387D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.073932 0.293254 -0.504723 2 6 0 2.151173 1.205474 -0.085140 3 6 0 0.604866 -0.632405 0.588765 4 6 0 1.587746 -1.543382 0.081563 5 6 0 2.781230 -1.103364 -0.423342 6 1 0 4.025471 0.618815 -0.914382 7 1 0 2.350581 2.270887 -0.163596 8 1 0 1.374394 -2.607629 0.134033 9 1 0 3.519324 -1.821667 -0.770034 10 6 0 -0.638833 -1.104679 1.024089 11 1 0 -0.810893 -2.177738 1.045710 12 1 0 -1.225086 -0.546305 1.745403 13 6 0 -0.067086 1.742798 0.772180 14 1 0 -0.957631 1.540353 1.350477 15 1 0 0.114877 2.788096 0.542423 16 6 0 0.891234 0.795019 0.482504 17 16 0 -2.222780 -0.293738 -0.535178 18 8 0 -3.380148 -0.147638 0.380383 19 8 0 -1.517232 0.982907 -0.913471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363701 0.000000 3 C 2.854618 2.494597 0.000000 4 C 2.434279 2.810952 1.432894 0.000000 5 C 1.429279 2.417041 2.445961 1.368558 0.000000 6 H 1.085927 2.131855 3.940247 3.407273 2.180633 7 H 2.133223 1.086749 3.470256 3.897522 3.411525 8 H 3.422216 3.897586 2.168056 1.086689 2.133698 9 H 2.177534 3.391828 3.428518 2.129237 1.086709 10 C 4.251600 3.788314 1.399763 2.457329 3.713743 11 H 4.858138 4.636677 2.145047 2.661852 4.026878 12 H 4.924376 4.221224 2.166552 3.416804 4.589590 13 C 3.687499 2.438111 2.475228 3.743582 4.200335 14 H 4.609829 3.440611 2.782532 4.195058 4.910678 15 H 4.009583 2.654247 3.455730 4.598200 4.815143 16 C 2.447561 1.441575 1.459739 2.472651 2.827808 17 S 5.329226 4.645604 3.061622 4.057350 5.070318 18 O 6.529391 5.713417 4.019796 5.168884 6.286650 19 O 4.660631 3.767341 3.060922 4.124696 4.803075 6 7 8 9 10 6 H 0.000000 7 H 2.469469 0.000000 8 H 4.305500 4.984120 0.000000 9 H 2.496593 4.299154 2.456785 0.000000 10 C 5.337025 4.662793 2.665360 4.585108 0.000000 11 H 5.920565 5.589956 2.406542 4.708980 1.086981 12 H 6.000026 4.936217 3.688207 5.519365 1.084329 13 C 4.566930 2.645688 4.627236 5.286413 2.915215 14 H 5.550687 3.710844 4.911603 5.986892 2.684094 15 H 4.703276 2.400903 5.555810 5.879006 3.994218 16 C 3.435954 2.173781 3.454402 3.914428 2.498654 17 S 6.325915 5.256521 4.329157 5.946552 2.365973 18 O 7.556922 6.243912 5.358910 7.192255 2.974070 19 O 5.554648 4.145018 4.727655 5.766550 2.980560 11 12 13 14 15 11 H 0.000000 12 H 1.822827 0.000000 13 C 3.999834 2.743742 0.000000 14 H 3.733446 2.140477 1.080964 0.000000 15 H 5.076402 3.789577 1.085609 1.833054 0.000000 16 C 3.471559 2.805864 1.378613 2.174214 2.139784 17 S 2.835857 2.502046 3.240939 2.918936 4.015416 18 O 3.341412 2.581958 3.834532 3.107891 4.567274 19 O 3.785100 3.081144 2.349846 2.397782 2.835862 16 17 18 19 16 C 0.000000 17 S 3.452268 0.000000 18 O 4.375356 1.482935 0.000000 19 O 2.790117 1.506894 2.534295 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.124236 0.368456 -0.445915 2 6 0 2.177107 1.246147 -0.007412 3 6 0 0.650271 -0.644759 0.554955 4 6 0 1.659257 -1.516436 0.030251 5 6 0 2.854760 -1.035103 -0.430227 6 1 0 4.077977 0.727289 -0.821220 7 1 0 2.359138 2.317155 -0.036238 8 1 0 1.463794 -2.585398 0.032877 9 1 0 3.612370 -1.725323 -0.791556 10 6 0 -0.593442 -1.156174 0.943501 11 1 0 -0.746846 -2.231919 0.915808 12 1 0 -1.204041 -0.639230 1.675422 13 6 0 -0.067293 1.708722 0.825100 14 1 0 -0.965673 1.466666 1.375378 15 1 0 0.100730 2.765835 0.643920 16 6 0 0.913375 0.790534 0.515593 17 16 0 -2.159519 -0.305871 -0.612845 18 8 0 -3.337658 -0.218725 0.283530 19 8 0 -1.469186 0.997542 -0.921524 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1120006 0.6391419 0.5606943 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 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 679.8728089813 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 4.60D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000441 0.000100 0.000132 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=151356049. 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) = -858.198471616 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008283 0.000006193 0.000003402 2 6 -0.000011343 0.000004546 -0.000017658 3 6 -0.000075645 0.000016097 -0.000090318 4 6 0.000017011 -0.000018844 -0.000009420 5 6 -0.000001490 -0.000005759 -0.000003375 6 1 0.000000257 0.000000245 0.000001500 7 1 0.000000083 -0.000000555 -0.000002512 8 1 0.000005573 -0.000000141 0.000013078 9 1 0.000000083 -0.000000739 0.000001613 10 6 -0.000065662 -0.000033720 0.000023863 11 1 -0.000002856 -0.000004082 0.000009420 12 1 -0.000000004 0.000005154 0.000005145 13 6 -0.000015836 0.000019180 -0.000042515 14 1 0.000007265 0.000004483 0.000002371 15 1 0.000033862 -0.000008638 -0.000005574 16 6 0.000025462 0.000014468 0.000063483 17 16 0.000127441 -0.000026677 0.000042865 18 8 0.000024587 -0.000009300 -0.000048772 19 8 -0.000077072 0.000038088 0.000053404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127441 RMS 0.000033152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000251175 RMS 0.000053322 Search for a saddle point. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01370 0.01033 0.01372 0.01480 0.01621 Eigenvalues --- 0.01860 0.02006 0.02179 0.02183 0.02321 Eigenvalues --- 0.02530 0.02654 0.02852 0.03409 0.03818 Eigenvalues --- 0.05077 0.07823 0.10648 0.11038 0.11376 Eigenvalues --- 0.11702 0.12287 0.12443 0.12715 0.14233 Eigenvalues --- 0.16856 0.18451 0.18598 0.19666 0.21238 Eigenvalues --- 0.23262 0.27894 0.31306 0.32246 0.35026 Eigenvalues --- 0.35330 0.35462 0.35621 0.35756 0.36222 Eigenvalues --- 0.36313 0.37164 0.37351 0.45796 0.51821 Eigenvalues --- 0.54105 0.54869 0.57201 0.66737 0.75512 Eigenvalues --- 0.85965 Eigenvectors required to have negative eigenvalues: R17 D20 D18 D30 D29 1 0.64038 0.39527 0.29896 -0.25796 -0.21163 R18 D36 A29 D37 D35 1 0.19330 -0.14403 0.13960 0.11978 -0.11920 RFO step: Lambda0=1.121744554D-08 Lambda=-1.10221254D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148070 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57702 0.00001 0.00000 0.00004 0.00004 2.57706 R2 2.70095 0.00002 0.00000 -0.00005 -0.00005 2.70089 R3 2.05211 0.00000 0.00000 0.00000 0.00000 2.05210 R4 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R5 2.72418 -0.00001 0.00000 -0.00002 -0.00002 2.72416 R6 2.70778 0.00003 0.00000 -0.00010 -0.00010 2.70768 R7 2.64517 0.00008 0.00000 0.00033 0.00033 2.64550 R8 2.75851 0.00004 0.00000 -0.00006 -0.00006 2.75845 R9 2.58620 0.00001 0.00000 0.00009 0.00009 2.58629 R10 2.05354 0.00000 0.00000 -0.00001 -0.00001 2.05354 R11 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R12 2.05410 0.00000 0.00000 0.00003 0.00003 2.05413 R13 2.04908 0.00001 0.00000 0.00007 0.00007 2.04916 R14 2.04273 -0.00002 0.00000 0.00003 0.00004 2.04276 R15 2.05150 0.00000 0.00000 -0.00001 -0.00001 2.05150 R16 2.60520 -0.00006 0.00000 0.00002 0.00002 2.60523 R17 4.44057 -0.00012 0.00000 0.00133 0.00133 4.44190 R18 4.53115 0.00004 0.00000 0.00010 0.00010 4.53125 R19 2.80234 -0.00005 0.00000 -0.00002 -0.00002 2.80232 R20 2.84762 -0.00004 0.00000 0.00007 0.00007 2.84769 A1 2.09157 0.00000 0.00000 -0.00002 -0.00002 2.09155 A2 2.10417 0.00000 0.00000 -0.00001 -0.00001 2.10417 A3 2.08734 0.00000 0.00000 0.00002 0.00002 2.08736 A4 2.10531 0.00001 0.00000 -0.00001 -0.00001 2.10530 A5 2.12010 -0.00002 0.00000 -0.00001 -0.00001 2.12008 A6 2.05775 0.00001 0.00000 0.00003 0.00003 2.05778 A7 2.10023 0.00002 0.00000 0.00008 0.00008 2.10031 A8 2.05032 -0.00003 0.00000 0.00005 0.00005 2.05036 A9 2.12571 0.00001 0.00000 -0.00017 -0.00017 2.12554 A10 2.12277 0.00000 0.00000 -0.00003 -0.00003 2.12275 A11 2.06107 0.00000 0.00000 0.00005 0.00005 2.06112 A12 2.09891 0.00000 0.00000 -0.00003 -0.00003 2.09889 A13 2.11037 0.00001 0.00000 0.00002 0.00002 2.11039 A14 2.08131 -0.00001 0.00000 0.00001 0.00001 2.08132 A15 2.09150 -0.00001 0.00000 -0.00003 -0.00003 2.09147 A16 2.07134 0.00001 0.00000 -0.00029 -0.00030 2.07105 A17 2.11008 -0.00001 0.00000 -0.00046 -0.00046 2.10962 A18 1.99275 0.00000 0.00000 -0.00040 -0.00041 1.99234 A19 2.01710 -0.00004 0.00000 0.00026 0.00026 2.01736 A20 2.16077 -0.00003 0.00000 -0.00001 -0.00001 2.16076 A21 2.09552 0.00008 0.00000 -0.00017 -0.00017 2.09535 A22 1.83692 0.00012 0.00000 0.00036 0.00036 1.83728 A23 1.62676 -0.00025 0.00000 -0.00029 -0.00029 1.62647 A24 2.06980 0.00004 0.00000 0.00002 0.00002 2.06982 A25 2.08810 0.00009 0.00000 -0.00005 -0.00005 2.08806 A26 2.11835 -0.00013 0.00000 0.00003 0.00003 2.11838 A27 2.02300 0.00002 0.00000 0.00010 0.00010 2.02310 A28 1.96365 -0.00012 0.00000 0.00055 0.00055 1.96421 A29 1.64006 -0.00005 0.00000 0.00143 0.00143 1.64149 D1 -3.11551 0.00000 0.00000 -0.00011 -0.00011 -3.11561 D2 0.03409 0.00001 0.00000 -0.00017 -0.00017 0.03392 D3 0.01051 0.00000 0.00000 -0.00018 -0.00018 0.01033 D4 -3.12308 0.00001 0.00000 -0.00024 -0.00024 -3.12332 D5 -0.00933 0.00000 0.00000 0.00048 0.00048 -0.00886 D6 3.13050 0.00000 0.00000 0.00055 0.00055 3.13106 D7 -3.13550 0.00000 0.00000 0.00055 0.00055 -3.13495 D8 0.00434 0.00000 0.00000 0.00063 0.00063 0.00497 D9 -0.01317 -0.00002 0.00000 -0.00062 -0.00062 -0.01379 D10 -3.03025 0.00002 0.00000 -0.00068 -0.00068 -3.03094 D11 3.13621 -0.00002 0.00000 -0.00068 -0.00068 3.13554 D12 0.11913 0.00002 0.00000 -0.00074 -0.00074 0.11839 D13 3.07386 0.00001 0.00000 -0.00118 -0.00118 3.07268 D14 -0.09902 0.00000 0.00000 -0.00121 -0.00121 -0.10023 D15 0.05624 -0.00001 0.00000 -0.00081 -0.00081 0.05543 D16 -3.11664 -0.00002 0.00000 -0.00083 -0.00083 -3.11747 D17 0.08664 0.00000 0.00000 0.00110 0.00110 0.08774 D18 2.71543 -0.00001 0.00000 -0.00154 -0.00154 2.71389 D19 3.09879 0.00002 0.00000 0.00072 0.00072 3.09952 D20 -0.55560 0.00001 0.00000 -0.00192 -0.00192 -0.55752 D21 -0.03105 0.00002 0.00000 0.00108 0.00108 -0.02997 D22 2.98378 0.00000 0.00000 0.00114 0.00114 2.98492 D23 -3.04674 0.00000 0.00000 0.00144 0.00144 -3.04530 D24 -0.03191 -0.00002 0.00000 0.00150 0.00150 -0.03041 D25 -0.03716 0.00000 0.00000 0.00003 0.00003 -0.03712 D26 3.10620 0.00000 0.00000 -0.00004 -0.00004 3.10616 D27 3.13639 0.00000 0.00000 0.00006 0.00006 3.13645 D28 -0.00343 0.00000 0.00000 -0.00002 -0.00002 -0.00345 D29 -2.94911 -0.00004 0.00000 -0.00074 -0.00074 -2.94985 D30 0.32055 -0.00002 0.00000 -0.00080 -0.00080 0.31974 D31 0.03580 0.00002 0.00000 -0.00007 -0.00007 0.03573 D32 -2.97773 0.00004 0.00000 -0.00013 -0.00013 -2.97786 D33 1.95009 0.00003 0.00000 0.00013 0.00013 1.95022 D34 -1.06344 0.00005 0.00000 0.00006 0.00006 -1.06337 D35 -2.82381 -0.00017 0.00000 -0.00297 -0.00297 -2.82678 D36 1.32366 -0.00019 0.00000 -0.00277 -0.00277 1.32089 D37 1.37657 0.00006 0.00000 0.00293 0.00293 1.37950 D38 1.04040 0.00000 0.00000 0.00204 0.00204 1.04245 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.008735 0.001800 NO RMS Displacement 0.001481 0.001200 NO Predicted change in Energy=-5.454765D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.073667 0.293058 -0.505308 2 6 0 2.151199 1.205517 -0.085542 3 6 0 0.604632 -0.631960 0.588786 4 6 0 1.587380 -1.543218 0.081983 5 6 0 2.780884 -1.103474 -0.423247 6 1 0 4.024974 0.618402 -0.915676 7 1 0 2.350702 2.270882 -0.164411 8 1 0 1.374030 -2.607435 0.135004 9 1 0 3.518921 -1.822000 -0.769596 10 6 0 -0.639775 -1.103723 1.023209 11 1 0 -0.811793 -2.176796 1.045291 12 1 0 -1.225218 -0.545564 1.745404 13 6 0 -0.066266 1.743456 0.773352 14 1 0 -0.956871 1.541028 1.351597 15 1 0 0.116188 2.788714 0.543818 16 6 0 0.891475 0.795354 0.482755 17 16 0 -2.221068 -0.294769 -0.535876 18 8 0 -3.380011 -0.152261 0.378237 19 8 0 -1.517913 0.983847 -0.912117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363720 0.000000 3 C 2.854616 2.494576 0.000000 4 C 2.434311 2.810961 1.432841 0.000000 5 C 1.429251 2.417021 2.445937 1.368606 0.000000 6 H 1.085926 2.131867 3.940247 3.407314 2.180620 7 H 2.133231 1.086749 3.470238 3.897528 3.411500 8 H 3.422225 3.897594 2.168039 1.086686 2.133724 9 H 2.177515 3.391822 3.428481 2.129263 1.086709 10 C 4.251707 3.788331 1.399940 2.457495 3.713912 11 H 4.858121 4.636610 2.145035 2.661844 4.026903 12 H 4.924369 4.221237 2.166467 3.416576 4.589462 13 C 3.687520 2.438078 2.475231 3.743629 4.200371 14 H 4.609856 3.440645 2.782454 4.194962 4.910629 15 H 4.009444 2.654030 3.455663 4.598187 4.815075 16 C 2.447557 1.441562 1.459707 2.472614 2.827765 17 S 5.327354 4.644392 3.059926 4.055200 5.068156 18 O 6.529083 5.714275 4.018933 5.166962 6.285205 19 O 4.661040 3.767592 3.060840 4.125183 4.803702 6 7 8 9 10 6 H 0.000000 7 H 2.469469 0.000000 8 H 4.305514 4.984126 0.000000 9 H 2.496596 4.299147 2.456780 0.000000 10 C 5.337122 4.662762 2.665609 4.585284 0.000000 11 H 5.920544 5.589865 2.406636 4.709011 1.086998 12 H 6.000057 4.936290 3.687925 5.519182 1.084366 13 C 4.566924 2.645620 4.627330 5.286466 2.915093 14 H 5.550725 3.710931 4.911512 5.986831 2.683859 15 H 4.703082 2.400581 5.555872 5.878974 3.994041 16 C 3.435948 2.173787 3.454383 3.914384 2.498661 17 S 6.323857 5.255628 4.327035 5.944286 2.363396 18 O 7.556582 6.245571 5.356113 7.190328 2.971559 19 O 5.554922 4.145082 4.728330 5.767390 2.979020 11 12 13 14 15 11 H 0.000000 12 H 1.822634 0.000000 13 C 3.999767 2.743660 0.000000 14 H 3.733241 2.140318 1.080983 0.000000 15 H 5.076309 3.789537 1.085606 1.833217 0.000000 16 C 3.471490 2.805839 1.378626 2.174236 2.139692 17 S 2.833403 2.501770 3.242161 2.920771 4.017010 18 O 3.337581 2.582046 3.838068 3.112276 4.571669 19 O 3.784140 3.080127 2.350551 2.397837 2.836826 16 17 18 19 16 C 0.000000 17 S 3.451652 0.000000 18 O 4.376584 1.482923 0.000000 19 O 2.790403 1.506931 2.534396 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.123925 0.366662 -0.446979 2 6 0 2.177615 1.245354 -0.008653 3 6 0 0.649562 -0.644022 0.555459 4 6 0 1.657867 -1.516846 0.031501 5 6 0 2.853596 -1.036686 -0.429760 6 1 0 4.077592 0.724571 -0.823349 7 1 0 2.360324 2.316217 -0.038537 8 1 0 1.461818 -2.585695 0.035325 9 1 0 3.610722 -1.727763 -0.790465 10 6 0 -0.595072 -1.154002 0.943583 11 1 0 -0.749027 -2.229713 0.916994 12 1 0 -1.204492 -0.636544 1.676177 13 6 0 -0.065666 1.710183 0.825523 14 1 0 -0.964158 1.468949 1.376015 15 1 0 0.103390 2.767060 0.643939 16 6 0 0.913907 0.790993 0.515464 17 16 0 -2.158224 -0.305704 -0.612883 18 8 0 -3.337673 -0.220955 0.281980 19 8 0 -1.469699 0.999000 -0.920329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1115036 0.6393787 0.5608212 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 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 679.9192318444 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 4.60D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000213 0.000011 0.000146 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=151356049. 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) = -858.198472298 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000610 -0.000003536 -0.000005292 2 6 -0.000005796 0.000001489 -0.000003740 3 6 -0.000023902 0.000020657 -0.000095397 4 6 -0.000001055 0.000004790 -0.000002613 5 6 0.000006489 0.000001327 0.000005538 6 1 0.000004609 -0.000001273 0.000010034 7 1 0.000001272 -0.000000102 0.000003739 8 1 -0.000001656 0.000000104 0.000000552 9 1 -0.000001437 0.000000644 -0.000004464 10 6 0.000004644 -0.000047601 0.000068312 11 1 -0.000009338 -0.000003076 -0.000005098 12 1 -0.000024864 0.000014411 -0.000032134 13 6 -0.000060892 -0.000003708 -0.000086568 14 1 0.000035910 0.000022370 0.000009894 15 1 0.000011346 -0.000002573 -0.000000766 16 6 0.000020857 -0.000010571 0.000061531 17 16 0.000056487 -0.000032407 0.000051131 18 8 -0.000011459 -0.000002531 -0.000033472 19 8 -0.000000606 0.000041588 0.000058812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095397 RMS 0.000029697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113610 RMS 0.000025473 Search for a saddle point. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01509 0.00815 0.01313 0.01394 0.01549 Eigenvalues --- 0.01845 0.01999 0.02167 0.02177 0.02272 Eigenvalues --- 0.02492 0.02649 0.02854 0.03208 0.03839 Eigenvalues --- 0.05065 0.07697 0.10609 0.11043 0.11376 Eigenvalues --- 0.11703 0.12286 0.12443 0.12715 0.14295 Eigenvalues --- 0.16774 0.18468 0.18591 0.19684 0.21320 Eigenvalues --- 0.23231 0.27912 0.31302 0.32247 0.35013 Eigenvalues --- 0.35330 0.35456 0.35621 0.35754 0.36218 Eigenvalues --- 0.36312 0.37164 0.37351 0.45815 0.51315 Eigenvalues --- 0.54087 0.54864 0.56978 0.66655 0.75224 Eigenvalues --- 0.84359 Eigenvectors required to have negative eigenvalues: R17 D20 D18 D30 D29 1 -0.66200 -0.39473 -0.29931 0.26953 0.22057 R18 D23 D13 D32 A29 1 -0.21444 0.12523 -0.10185 0.09739 -0.09647 RFO step: Lambda0=9.417222422D-08 Lambda=-6.53836294D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148854 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57706 0.00000 0.00000 -0.00005 -0.00005 2.57701 R2 2.70089 0.00000 0.00000 0.00006 0.00006 2.70095 R3 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 R4 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R5 2.72416 0.00000 0.00000 0.00009 0.00009 2.72425 R6 2.70768 0.00000 0.00000 0.00009 0.00009 2.70777 R7 2.64550 0.00005 0.00000 -0.00016 -0.00016 2.64534 R8 2.75845 0.00002 0.00000 0.00008 0.00008 2.75853 R9 2.58629 0.00000 0.00000 -0.00006 -0.00006 2.58623 R10 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R11 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R12 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05412 R13 2.04916 0.00000 0.00000 0.00000 0.00000 2.04915 R14 2.04276 -0.00003 0.00000 -0.00009 -0.00009 2.04267 R15 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R16 2.60523 -0.00001 0.00000 -0.00009 -0.00009 2.60514 R17 4.44190 -0.00009 0.00000 0.00078 0.00078 4.44268 R18 4.53125 0.00000 0.00000 -0.00057 -0.00057 4.53068 R19 2.80232 -0.00001 0.00000 -0.00009 -0.00009 2.80223 R20 2.84769 0.00001 0.00000 -0.00009 -0.00009 2.84759 A1 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A2 2.10417 0.00000 0.00000 0.00001 0.00001 2.10418 A3 2.08736 0.00000 0.00000 -0.00001 -0.00001 2.08736 A4 2.10530 0.00000 0.00000 -0.00001 -0.00001 2.10529 A5 2.12008 0.00000 0.00000 0.00006 0.00006 2.12014 A6 2.05778 0.00000 0.00000 -0.00005 -0.00005 2.05773 A7 2.10031 -0.00001 0.00000 -0.00010 -0.00010 2.10021 A8 2.05036 -0.00001 0.00000 -0.00001 -0.00001 2.05036 A9 2.12554 0.00003 0.00000 0.00013 0.00013 2.12567 A10 2.12275 0.00001 0.00000 0.00004 0.00004 2.12279 A11 2.06112 0.00000 0.00000 -0.00004 -0.00004 2.06108 A12 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A13 2.11039 0.00000 0.00000 -0.00001 -0.00001 2.11038 A14 2.08132 0.00000 0.00000 0.00000 0.00000 2.08132 A15 2.09147 0.00000 0.00000 0.00001 0.00001 2.09148 A16 2.07105 0.00001 0.00000 0.00027 0.00027 2.07132 A17 2.10962 0.00001 0.00000 0.00023 0.00023 2.10985 A18 1.99234 0.00000 0.00000 0.00014 0.00014 1.99248 A19 2.01736 -0.00003 0.00000 0.00011 0.00011 2.01747 A20 2.16076 0.00001 0.00000 0.00007 0.00007 2.16083 A21 2.09535 0.00002 0.00000 -0.00016 -0.00016 2.09520 A22 1.83728 0.00008 0.00000 -0.00009 -0.00009 1.83719 A23 1.62647 -0.00011 0.00000 0.00058 0.00058 1.62705 A24 2.06982 0.00001 0.00000 -0.00007 -0.00007 2.06975 A25 2.08806 0.00001 0.00000 -0.00015 -0.00015 2.08790 A26 2.11838 -0.00002 0.00000 0.00025 0.00025 2.11863 A27 2.02310 0.00001 0.00000 0.00022 0.00022 2.02332 A28 1.96421 -0.00005 0.00000 0.00162 0.00162 1.96583 A29 1.64149 -0.00002 0.00000 0.00256 0.00257 1.64405 D1 -3.11561 0.00000 0.00000 -0.00010 -0.00010 -3.11571 D2 0.03392 0.00001 0.00000 0.00010 0.00010 0.03402 D3 0.01033 0.00000 0.00000 -0.00001 -0.00001 0.01031 D4 -3.12332 0.00001 0.00000 0.00018 0.00018 -3.12314 D5 -0.00886 0.00000 0.00000 0.00003 0.00003 -0.00882 D6 3.13106 0.00000 0.00000 -0.00004 -0.00004 3.13102 D7 -3.13495 0.00000 0.00000 -0.00005 -0.00005 -3.13500 D8 0.00497 -0.00001 0.00000 -0.00013 -0.00013 0.00484 D9 -0.01379 -0.00001 0.00000 -0.00031 -0.00031 -0.01410 D10 -3.03094 0.00000 0.00000 -0.00053 -0.00053 -3.03147 D11 3.13554 0.00000 0.00000 -0.00012 -0.00012 3.13541 D12 0.11839 0.00001 0.00000 -0.00034 -0.00034 0.11805 D13 3.07268 0.00000 0.00000 -0.00004 -0.00004 3.07264 D14 -0.10023 0.00000 0.00000 0.00008 0.00008 -0.10015 D15 0.05543 -0.00001 0.00000 -0.00028 -0.00028 0.05515 D16 -3.11747 0.00000 0.00000 -0.00016 -0.00016 -3.11763 D17 0.08774 -0.00001 0.00000 0.00000 0.00000 0.08773 D18 2.71389 0.00004 0.00000 0.00144 0.00144 2.71533 D19 3.09952 -0.00001 0.00000 0.00024 0.00024 3.09975 D20 -0.55752 0.00004 0.00000 0.00168 0.00168 -0.55584 D21 -0.02997 0.00001 0.00000 0.00040 0.00040 -0.02957 D22 2.98492 0.00000 0.00000 0.00059 0.00059 2.98551 D23 -3.04530 0.00001 0.00000 0.00017 0.00017 -3.04513 D24 -0.03041 0.00000 0.00000 0.00036 0.00036 -0.03005 D25 -0.03712 0.00000 0.00000 0.00007 0.00007 -0.03706 D26 3.10616 0.00000 0.00000 0.00014 0.00014 3.10630 D27 3.13645 0.00000 0.00000 -0.00006 -0.00006 3.13640 D28 -0.00345 0.00000 0.00000 0.00002 0.00002 -0.00343 D29 -2.94985 0.00002 0.00000 0.00023 0.00023 -2.94962 D30 0.31974 0.00003 0.00000 0.00003 0.00003 0.31977 D31 0.03573 0.00002 0.00000 0.00039 0.00039 0.03612 D32 -2.97786 0.00003 0.00000 0.00019 0.00019 -2.97767 D33 1.95022 0.00004 0.00000 0.00061 0.00061 1.95083 D34 -1.06337 0.00006 0.00000 0.00041 0.00041 -1.06296 D35 -2.82678 -0.00005 0.00000 -0.00333 -0.00333 -2.83011 D36 1.32089 -0.00005 0.00000 -0.00335 -0.00335 1.31755 D37 1.37950 0.00005 0.00000 0.00365 0.00365 1.38315 D38 1.04245 0.00003 0.00000 0.00255 0.00255 1.04499 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.008299 0.001800 NO RMS Displacement 0.001488 0.001200 NO Predicted change in Energy=-2.798114D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.073728 0.292882 -0.505638 2 6 0 2.151449 1.205481 -0.085839 3 6 0 0.604713 -0.631711 0.588970 4 6 0 1.587376 -1.543153 0.082201 5 6 0 2.780815 -1.103638 -0.423294 6 1 0 4.025018 0.618057 -0.916177 7 1 0 2.351088 2.270811 -0.164838 8 1 0 1.373892 -2.607335 0.135393 9 1 0 3.518694 -1.822292 -0.769714 10 6 0 -0.639557 -1.103416 1.023569 11 1 0 -0.811817 -2.176439 1.045928 12 1 0 -1.225717 -0.544684 1.744736 13 6 0 -0.065357 1.744076 0.774034 14 1 0 -0.955708 1.542110 1.352746 15 1 0 0.117506 2.789196 0.544194 16 6 0 0.891784 0.795599 0.482914 17 16 0 -2.221100 -0.295172 -0.536934 18 8 0 -3.381863 -0.156653 0.375403 19 8 0 -1.519804 0.985338 -0.909990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363696 0.000000 3 C 2.854658 2.494601 0.000000 4 C 2.434300 2.810944 1.432888 0.000000 5 C 1.429282 2.417025 2.445979 1.368574 0.000000 6 H 1.085926 2.131851 3.940289 3.407299 2.180645 7 H 2.133203 1.086749 3.470258 3.897512 3.411506 8 H 3.422224 3.897577 2.168054 1.086687 2.133698 9 H 2.177542 3.391821 3.428526 2.129241 1.086709 10 C 4.251659 3.788338 1.399853 2.457392 3.713806 11 H 4.858225 4.636725 2.145122 2.661944 4.026973 12 H 4.924522 4.221295 2.166527 3.416790 4.589671 13 C 3.687462 2.437970 2.475400 3.743799 4.200448 14 H 4.609828 3.440534 2.782762 4.195284 4.910795 15 H 4.009113 2.653681 3.455718 4.598174 4.814915 16 C 2.447619 1.441610 1.459751 2.472687 2.827853 17 S 5.327475 4.644850 3.060415 4.055277 5.068104 18 O 6.530924 5.717141 4.020458 5.167368 6.285960 19 O 4.662996 3.769057 3.061911 4.127018 4.805831 6 7 8 9 10 6 H 0.000000 7 H 2.469442 0.000000 8 H 4.305511 4.984111 0.000000 9 H 2.496622 4.299147 2.456763 0.000000 10 C 5.337073 4.662797 2.665447 4.585161 0.000000 11 H 5.920644 5.589987 2.406672 4.709065 1.086992 12 H 6.000220 4.936296 3.688154 5.519436 1.084365 13 C 4.566826 2.645400 4.627535 5.286545 2.915508 14 H 5.550632 3.710656 4.911912 5.987012 2.684607 15 H 4.702678 2.400071 5.555914 5.878798 3.994418 16 C 3.436005 2.173799 3.454441 3.914471 2.498714 17 S 6.323907 5.256199 4.326903 5.944032 2.364256 18 O 7.558455 6.249094 5.355433 7.190503 2.972663 19 O 5.556976 4.146263 4.730074 5.769656 2.979325 11 12 13 14 15 11 H 0.000000 12 H 1.822710 0.000000 13 C 4.000196 2.743559 0.000000 14 H 3.733958 2.140390 1.080936 0.000000 15 H 5.076703 3.789499 1.085606 1.833240 0.000000 16 C 3.471635 2.805773 1.378578 2.174193 2.139554 17 S 2.833849 2.501812 3.244132 2.923647 4.018861 18 O 3.336807 2.583527 3.843291 3.118849 4.577346 19 O 3.784666 3.078153 2.350965 2.397535 2.837136 16 17 18 19 16 C 0.000000 17 S 3.452524 0.000000 18 O 4.379772 1.482875 0.000000 19 O 2.791405 1.506881 2.534491 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.124203 0.365376 -0.448139 2 6 0 2.178544 1.244725 -0.009799 3 6 0 0.649742 -0.643608 0.555887 4 6 0 1.657479 -1.517186 0.031964 5 6 0 2.853204 -1.037863 -0.430080 6 1 0 4.077890 0.722627 -0.825082 7 1 0 2.361797 2.315480 -0.040232 8 1 0 1.460881 -2.585932 0.036380 9 1 0 3.609806 -1.729483 -0.790844 10 6 0 -0.594844 -1.152923 0.944724 11 1 0 -0.749468 -2.228549 0.918821 12 1 0 -1.204560 -0.634375 1.676297 13 6 0 -0.063691 1.711329 0.825879 14 1 0 -0.961881 1.471074 1.377201 15 1 0 0.106136 2.767959 0.643581 16 6 0 0.914857 0.791293 0.515304 17 16 0 -2.158326 -0.305210 -0.613036 18 8 0 -3.339203 -0.223639 0.280157 19 8 0 -1.471340 1.000852 -0.917905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1107767 0.6391545 0.5605744 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 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 679.8428455244 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 4.60D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 -0.000070 0.000094 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=151356049. 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) = -858.198472648 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002920 0.000006963 -0.000003965 2 6 0.000002987 -0.000001813 -0.000005484 3 6 -0.000055091 0.000003657 -0.000049021 4 6 0.000008183 -0.000006616 -0.000012128 5 6 -0.000002888 -0.000007081 0.000006740 6 1 0.000003095 -0.000000751 0.000006872 7 1 0.000001397 -0.000000485 0.000003475 8 1 -0.000000890 0.000000259 0.000000725 9 1 -0.000000979 0.000000114 -0.000002131 10 6 0.000020405 -0.000023348 0.000049047 11 1 -0.000003010 0.000001497 -0.000005094 12 1 -0.000012468 0.000013623 -0.000020603 13 6 -0.000017380 -0.000011393 -0.000057264 14 1 0.000014268 0.000013072 0.000020037 15 1 -0.000000127 0.000001241 0.000009705 16 6 0.000008046 0.000020192 0.000039696 17 16 0.000025147 -0.000000975 0.000003730 18 8 0.000003601 -0.000006185 -0.000000307 19 8 0.000008624 -0.000001971 0.000015969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057264 RMS 0.000017691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096050 RMS 0.000019039 Search for a saddle point. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01522 0.00791 0.01312 0.01397 0.01546 Eigenvalues --- 0.01847 0.02002 0.02162 0.02181 0.02358 Eigenvalues --- 0.02506 0.02656 0.02857 0.03283 0.03894 Eigenvalues --- 0.05091 0.07736 0.10609 0.11047 0.11377 Eigenvalues --- 0.11703 0.12286 0.12443 0.12716 0.14302 Eigenvalues --- 0.16732 0.18480 0.18583 0.19685 0.21321 Eigenvalues --- 0.23321 0.27919 0.31303 0.32247 0.35010 Eigenvalues --- 0.35331 0.35453 0.35621 0.35754 0.36217 Eigenvalues --- 0.36312 0.37164 0.37352 0.45958 0.51005 Eigenvalues --- 0.54077 0.54868 0.56847 0.66683 0.74964 Eigenvalues --- 0.83669 Eigenvectors required to have negative eigenvalues: R17 D20 D18 D30 R18 1 -0.65153 -0.40598 -0.30747 0.26133 -0.22318 D29 D23 D13 D32 R7 1 0.21616 0.13339 -0.10814 0.10086 0.10025 RFO step: Lambda0=3.429813701D-09 Lambda=-1.13634797D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050580 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57701 0.00000 0.00000 -0.00001 -0.00001 2.57700 R2 2.70095 0.00001 0.00000 0.00003 0.00003 2.70098 R3 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 R4 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R5 2.72425 0.00000 0.00000 0.00002 0.00002 2.72427 R6 2.70777 0.00001 0.00000 0.00005 0.00005 2.70781 R7 2.64534 0.00001 0.00000 -0.00008 -0.00008 2.64526 R8 2.75853 0.00001 0.00000 0.00003 0.00003 2.75856 R9 2.58623 0.00000 0.00000 -0.00002 -0.00002 2.58620 R10 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R11 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R12 2.05412 0.00000 0.00000 -0.00001 -0.00001 2.05410 R13 2.04915 0.00000 0.00000 -0.00001 -0.00001 2.04915 R14 2.04267 -0.00001 0.00000 0.00000 0.00000 2.04268 R15 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R16 2.60514 -0.00003 0.00000 -0.00002 -0.00002 2.60511 R17 4.44268 -0.00005 0.00000 -0.00019 -0.00019 4.44249 R18 4.53068 0.00002 0.00000 0.00013 0.00013 4.53081 R19 2.80223 0.00000 0.00000 -0.00001 -0.00001 2.80221 R20 2.84759 -0.00001 0.00000 0.00000 0.00000 2.84759 A1 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A2 2.10418 0.00000 0.00000 0.00000 0.00000 2.10418 A3 2.08736 0.00000 0.00000 -0.00001 -0.00001 2.08735 A4 2.10529 0.00000 0.00000 0.00000 0.00000 2.10528 A5 2.12014 -0.00001 0.00000 0.00002 0.00002 2.12016 A6 2.05773 0.00000 0.00000 -0.00001 -0.00001 2.05772 A7 2.10021 0.00000 0.00000 -0.00004 -0.00004 2.10018 A8 2.05036 -0.00001 0.00000 0.00000 0.00000 2.05036 A9 2.12567 0.00001 0.00000 0.00005 0.00005 2.12571 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.06108 0.00000 0.00000 -0.00001 -0.00001 2.06107 A12 2.09889 0.00000 0.00000 0.00001 0.00001 2.09891 A13 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A14 2.08132 0.00000 0.00000 0.00000 0.00000 2.08132 A15 2.09148 0.00000 0.00000 0.00000 0.00000 2.09149 A16 2.07132 0.00001 0.00000 0.00011 0.00011 2.07142 A17 2.10985 0.00000 0.00000 0.00007 0.00007 2.10992 A18 1.99248 0.00000 0.00000 0.00010 0.00010 1.99258 A19 2.01747 -0.00002 0.00000 -0.00002 -0.00002 2.01745 A20 2.16083 -0.00001 0.00000 -0.00001 -0.00001 2.16082 A21 2.09520 0.00003 0.00000 -0.00001 -0.00001 2.09519 A22 1.83719 0.00005 0.00000 0.00001 0.00001 1.83720 A23 1.62705 -0.00010 0.00000 0.00011 0.00011 1.62716 A24 2.06975 0.00001 0.00000 -0.00002 -0.00002 2.06973 A25 2.08790 0.00004 0.00000 0.00000 0.00000 2.08790 A26 2.11863 -0.00005 0.00000 0.00001 0.00001 2.11864 A27 2.02332 0.00002 0.00000 0.00009 0.00009 2.02341 A28 1.96583 -0.00004 0.00000 0.00052 0.00052 1.96635 A29 1.64405 -0.00002 0.00000 0.00080 0.00080 1.64485 D1 -3.11571 0.00000 0.00000 -0.00005 -0.00005 -3.11576 D2 0.03402 0.00000 0.00000 0.00007 0.00007 0.03409 D3 0.01031 0.00000 0.00000 0.00003 0.00003 0.01034 D4 -3.12314 0.00001 0.00000 0.00015 0.00015 -3.12299 D5 -0.00882 0.00000 0.00000 -0.00001 -0.00001 -0.00883 D6 3.13102 0.00000 0.00000 -0.00003 -0.00003 3.13099 D7 -3.13500 0.00000 0.00000 -0.00009 -0.00009 -3.13509 D8 0.00484 0.00000 0.00000 -0.00010 -0.00010 0.00473 D9 -0.01410 -0.00001 0.00000 -0.00014 -0.00014 -0.01424 D10 -3.03147 0.00001 0.00000 -0.00001 -0.00001 -3.03148 D11 3.13541 0.00000 0.00000 -0.00003 -0.00003 3.13539 D12 0.11805 0.00001 0.00000 0.00011 0.00011 0.11815 D13 3.07264 0.00001 0.00000 0.00003 0.00003 3.07267 D14 -0.10015 0.00000 0.00000 0.00002 0.00002 -0.10012 D15 0.05515 0.00000 0.00000 -0.00010 -0.00010 0.05506 D16 -3.11763 0.00000 0.00000 -0.00010 -0.00010 -3.11774 D17 0.08773 -0.00001 0.00000 0.00005 0.00005 0.08779 D18 2.71533 0.00002 0.00000 0.00067 0.00067 2.71600 D19 3.09975 0.00000 0.00000 0.00018 0.00018 3.09993 D20 -0.55584 0.00003 0.00000 0.00080 0.00080 -0.55504 D21 -0.02957 0.00000 0.00000 0.00015 0.00015 -0.02943 D22 2.98551 0.00000 0.00000 0.00001 0.00001 2.98552 D23 -3.04513 0.00000 0.00000 0.00003 0.00003 -3.04511 D24 -0.03005 -0.00001 0.00000 -0.00011 -0.00011 -0.03016 D25 -0.03706 0.00000 0.00000 0.00003 0.00003 -0.03703 D26 3.10630 0.00000 0.00000 0.00004 0.00004 3.10634 D27 3.13640 0.00000 0.00000 0.00003 0.00003 3.13643 D28 -0.00343 0.00000 0.00000 0.00005 0.00005 -0.00338 D29 -2.94962 0.00000 0.00000 0.00033 0.00033 -2.94930 D30 0.31977 0.00001 0.00000 0.00046 0.00046 0.32024 D31 0.03612 0.00001 0.00000 -0.00001 -0.00001 0.03612 D32 -2.97767 0.00002 0.00000 0.00013 0.00013 -2.97754 D33 1.95083 0.00002 0.00000 0.00007 0.00007 1.95090 D34 -1.06296 0.00003 0.00000 0.00021 0.00021 -1.06275 D35 -2.83011 -0.00003 0.00000 -0.00100 -0.00100 -2.83111 D36 1.31755 -0.00005 0.00000 -0.00103 -0.00103 1.31652 D37 1.38315 0.00000 0.00000 0.00091 0.00091 1.38406 D38 1.04499 -0.00001 0.00000 0.00058 0.00058 1.04557 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003114 0.001800 NO RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-5.510185D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.073678 0.292819 -0.505761 2 6 0 2.151506 1.205487 -0.085903 3 6 0 0.604663 -0.631578 0.589028 4 6 0 1.587246 -1.543113 0.082199 5 6 0 2.780664 -1.103693 -0.423390 6 1 0 4.024994 0.617914 -0.916303 7 1 0 2.351245 2.270800 -0.164883 8 1 0 1.373688 -2.607277 0.135444 9 1 0 3.518457 -1.822398 -0.769886 10 6 0 -0.639542 -1.103228 1.023742 11 1 0 -0.811910 -2.176223 1.046239 12 1 0 -1.225953 -0.544205 1.744474 13 6 0 -0.065155 1.744280 0.774213 14 1 0 -0.955306 1.542472 1.353292 15 1 0 0.117770 2.789373 0.544297 16 6 0 0.891872 0.795725 0.483028 17 16 0 -2.220722 -0.295472 -0.537335 18 8 0 -3.382016 -0.158300 0.374519 19 8 0 -1.520041 0.985675 -0.909351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363689 0.000000 3 C 2.854665 2.494607 0.000000 4 C 2.434302 2.810952 1.432914 0.000000 5 C 1.429296 2.417033 2.445990 1.368561 0.000000 6 H 1.085926 2.131846 3.940295 3.407296 2.180654 7 H 2.133194 1.086749 3.470263 3.897521 3.411514 8 H 3.422232 3.897585 2.168070 1.086687 2.133693 9 H 2.177552 3.391825 3.428542 2.129232 1.086709 10 C 4.251627 3.788328 1.399813 2.457354 3.713759 11 H 4.858258 4.636760 2.145145 2.661982 4.026999 12 H 4.924530 4.221247 2.166528 3.416879 4.589732 13 C 3.687458 2.437967 2.475409 3.743831 4.200463 14 H 4.609819 3.440512 2.782822 4.195365 4.910831 15 H 4.009089 2.653663 3.455715 4.598187 4.814912 16 C 2.447631 1.441619 1.459767 2.472726 2.827883 17 S 5.327077 4.644679 3.060140 4.054756 5.067550 18 O 6.531033 5.717671 4.020399 5.166887 6.285622 19 O 4.663174 3.769170 3.061865 4.127127 4.806005 6 7 8 9 10 6 H 0.000000 7 H 2.469433 0.000000 8 H 4.305515 4.984120 0.000000 9 H 2.496626 4.299149 2.456765 0.000000 10 C 5.337041 4.662800 2.665395 4.585114 0.000000 11 H 5.920677 5.590024 2.406698 4.709096 1.086984 12 H 6.000225 4.936217 3.688276 5.519530 1.084361 13 C 4.566822 2.645394 4.627564 5.286560 2.915560 14 H 5.550609 3.710606 4.912005 5.987053 2.684780 15 H 4.702657 2.400055 5.555927 5.878791 3.994463 16 C 3.436015 2.173799 3.454474 3.914501 2.498725 17 S 6.323516 5.256172 4.326298 5.943380 2.364225 18 O 7.558606 6.249940 5.354565 7.189952 2.972464 19 O 5.557222 4.146399 4.730177 5.769852 2.979202 11 12 13 14 15 11 H 0.000000 12 H 1.822758 0.000000 13 C 4.000248 2.743360 0.000000 14 H 3.734105 2.140209 1.080939 0.000000 15 H 5.076750 3.789295 1.085606 1.833228 0.000000 16 C 3.471679 2.805680 1.378566 2.174180 2.139537 17 S 2.833670 2.501617 3.244567 2.924686 4.019296 18 O 3.335965 2.583468 3.844624 3.120824 4.578876 19 O 3.784625 3.077306 2.350864 2.397604 2.837048 16 17 18 19 16 C 0.000000 17 S 3.452548 0.000000 18 O 4.380417 1.482868 0.000000 19 O 2.791438 1.506880 2.534552 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.124154 0.364795 -0.448479 2 6 0 2.178788 1.244461 -0.010167 3 6 0 0.649577 -0.643374 0.556098 4 6 0 1.657043 -1.517320 0.032196 5 6 0 2.852803 -1.038386 -0.430120 6 1 0 4.077905 0.721728 -0.825564 7 1 0 2.362330 2.315161 -0.040788 8 1 0 1.460178 -2.586016 0.036873 9 1 0 3.609172 -1.730257 -0.790893 10 6 0 -0.595009 -1.152345 0.945236 11 1 0 -0.749940 -2.227927 0.919678 12 1 0 -1.204827 -0.633249 1.676332 13 6 0 -0.063166 1.711809 0.825841 14 1 0 -0.961169 1.471962 1.377650 15 1 0 0.106902 2.768352 0.643263 16 6 0 0.915083 0.791464 0.515293 17 16 0 -2.158070 -0.305093 -0.613151 18 8 0 -3.339366 -0.224483 0.279564 19 8 0 -1.471519 1.001373 -0.917255 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1105018 0.6391898 0.5605839 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 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 679.8429650438 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 4.60D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 -0.000006 0.000046 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=151356049. 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) = -858.198472720 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001493 0.000000698 -0.000001945 2 6 0.000001236 -0.000000169 0.000000174 3 6 -0.000019034 -0.000000929 -0.000024858 4 6 0.000001587 0.000000179 -0.000004318 5 6 0.000000782 -0.000002306 0.000003574 6 1 0.000001597 -0.000000585 0.000003433 7 1 0.000000820 -0.000000190 0.000002098 8 1 -0.000001168 0.000000068 -0.000000797 9 1 -0.000000505 0.000000041 -0.000001244 10 6 0.000009679 -0.000012051 0.000024003 11 1 -0.000001115 -0.000000179 -0.000001439 12 1 -0.000005092 0.000005436 -0.000010051 13 6 -0.000014868 -0.000006083 -0.000026435 14 1 0.000010524 0.000009013 0.000009739 15 1 -0.000001768 0.000001611 0.000006640 16 6 0.000003689 0.000007908 0.000013819 17 16 0.000007032 0.000001037 0.000007649 18 8 -0.000002116 -0.000000668 -0.000002044 19 8 0.000010212 -0.000002831 0.000002003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026435 RMS 0.000008189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035421 RMS 0.000006511 Search for a saddle point. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01530 0.01013 0.01301 0.01403 0.01527 Eigenvalues --- 0.01838 0.01990 0.02135 0.02181 0.02301 Eigenvalues --- 0.02506 0.02655 0.02859 0.03224 0.03884 Eigenvalues --- 0.05104 0.07736 0.10587 0.11051 0.11378 Eigenvalues --- 0.11703 0.12285 0.12443 0.12716 0.14306 Eigenvalues --- 0.16679 0.18493 0.18576 0.19693 0.21352 Eigenvalues --- 0.23388 0.27908 0.31304 0.32248 0.35006 Eigenvalues --- 0.35331 0.35452 0.35621 0.35752 0.36215 Eigenvalues --- 0.36311 0.37164 0.37352 0.45976 0.50651 Eigenvalues --- 0.54068 0.54872 0.56700 0.66665 0.74725 Eigenvalues --- 0.83219 Eigenvectors required to have negative eigenvalues: R17 D20 D18 D30 R18 1 -0.65703 -0.39776 -0.29752 0.26672 -0.23165 D29 D23 D13 D32 D14 1 0.21801 0.14001 -0.11322 0.10582 -0.10098 RFO step: Lambda0=8.846871508D-10 Lambda=-2.61482471D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016034 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R2 2.70098 0.00000 0.00000 0.00000 0.00000 2.70098 R3 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 R4 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R5 2.72427 0.00000 0.00000 0.00000 0.00000 2.72427 R6 2.70781 0.00000 0.00000 0.00001 0.00001 2.70783 R7 2.64526 0.00000 0.00000 -0.00004 -0.00004 2.64522 R8 2.75856 0.00001 0.00000 0.00002 0.00002 2.75858 R9 2.58620 0.00000 0.00000 -0.00001 -0.00001 2.58620 R10 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R11 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R12 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05410 R13 2.04915 0.00000 0.00000 -0.00001 -0.00001 2.04914 R14 2.04268 -0.00001 0.00000 -0.00001 -0.00001 2.04267 R15 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R16 2.60511 -0.00001 0.00000 0.00000 0.00000 2.60511 R17 4.44249 -0.00002 0.00000 -0.00014 -0.00014 4.44235 R18 4.53081 0.00001 0.00000 0.00026 0.00026 4.53107 R19 2.80221 0.00000 0.00000 0.00000 0.00000 2.80221 R20 2.84759 0.00000 0.00000 0.00000 0.00000 2.84759 A1 2.09155 0.00000 0.00000 0.00000 0.00000 2.09156 A2 2.10418 0.00000 0.00000 0.00000 0.00000 2.10418 A3 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A4 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A5 2.12016 0.00000 0.00000 0.00001 0.00001 2.12017 A6 2.05772 0.00000 0.00000 -0.00001 -0.00001 2.05771 A7 2.10018 0.00000 0.00000 -0.00001 -0.00001 2.10017 A8 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 A9 2.12571 0.00001 0.00000 0.00003 0.00003 2.12574 A10 2.12279 0.00000 0.00000 0.00001 0.00001 2.12279 A11 2.06107 0.00000 0.00000 -0.00001 -0.00001 2.06106 A12 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A13 2.11038 0.00000 0.00000 -0.00001 -0.00001 2.11037 A14 2.08132 0.00000 0.00000 0.00000 0.00000 2.08132 A15 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A16 2.07142 0.00000 0.00000 0.00006 0.00006 2.07148 A17 2.10992 0.00000 0.00000 0.00003 0.00003 2.10994 A18 1.99258 0.00000 0.00000 0.00006 0.00006 1.99264 A19 2.01745 -0.00001 0.00000 -0.00004 -0.00004 2.01741 A20 2.16082 0.00000 0.00000 0.00002 0.00002 2.16084 A21 2.09519 0.00001 0.00000 -0.00002 -0.00002 2.09517 A22 1.83720 0.00002 0.00000 0.00005 0.00005 1.83725 A23 1.62716 -0.00004 0.00000 0.00001 0.00001 1.62716 A24 2.06973 0.00000 0.00000 -0.00001 -0.00001 2.06971 A25 2.08790 0.00000 0.00000 -0.00002 -0.00002 2.08788 A26 2.11864 -0.00001 0.00000 0.00002 0.00002 2.11866 A27 2.02341 0.00000 0.00000 0.00002 0.00002 2.02342 A28 1.96635 -0.00001 0.00000 0.00015 0.00015 1.96650 A29 1.64485 -0.00001 0.00000 0.00021 0.00021 1.64506 D1 -3.11576 0.00000 0.00000 0.00000 0.00000 -3.11576 D2 0.03409 0.00000 0.00000 0.00006 0.00006 0.03415 D3 0.01034 0.00000 0.00000 0.00003 0.00003 0.01038 D4 -3.12299 0.00000 0.00000 0.00009 0.00009 -3.12291 D5 -0.00883 0.00000 0.00000 -0.00006 -0.00006 -0.00889 D6 3.13099 0.00000 0.00000 -0.00007 -0.00007 3.13091 D7 -3.13509 0.00000 0.00000 -0.00008 -0.00008 -3.13517 D8 0.00473 0.00000 0.00000 -0.00010 -0.00010 0.00463 D9 -0.01424 0.00000 0.00000 -0.00001 -0.00001 -0.01425 D10 -3.03148 0.00000 0.00000 0.00005 0.00005 -3.03143 D11 3.13539 0.00000 0.00000 0.00005 0.00005 3.13543 D12 0.11815 0.00000 0.00000 0.00010 0.00010 0.11825 D13 3.07267 0.00000 0.00000 0.00018 0.00018 3.07285 D14 -0.10012 0.00000 0.00000 0.00016 0.00016 -0.09996 D15 0.05506 0.00000 0.00000 0.00005 0.00005 0.05511 D16 -3.11774 0.00000 0.00000 0.00003 0.00003 -3.11770 D17 0.08779 0.00000 0.00000 0.00000 0.00000 0.08779 D18 2.71600 0.00001 0.00000 0.00035 0.00035 2.71634 D19 3.09993 0.00000 0.00000 0.00014 0.00014 3.10007 D20 -0.55504 0.00001 0.00000 0.00048 0.00048 -0.55456 D21 -0.02943 0.00000 0.00000 -0.00004 -0.00004 -0.02947 D22 2.98552 0.00000 0.00000 -0.00010 -0.00010 2.98542 D23 -3.04511 0.00000 0.00000 -0.00017 -0.00017 -3.04528 D24 -0.03016 -0.00001 0.00000 -0.00023 -0.00023 -0.03039 D25 -0.03703 0.00000 0.00000 0.00000 0.00000 -0.03703 D26 3.10634 0.00000 0.00000 0.00002 0.00002 3.10636 D27 3.13643 0.00000 0.00000 0.00002 0.00002 3.13645 D28 -0.00338 0.00000 0.00000 0.00003 0.00003 -0.00335 D29 -2.94930 0.00000 0.00000 0.00028 0.00028 -2.94901 D30 0.32024 0.00001 0.00000 0.00034 0.00034 0.32058 D31 0.03612 0.00000 0.00000 -0.00002 -0.00002 0.03610 D32 -2.97754 0.00001 0.00000 0.00004 0.00004 -2.97749 D33 1.95090 0.00001 0.00000 0.00004 0.00004 1.95094 D34 -1.06275 0.00001 0.00000 0.00010 0.00010 -1.06265 D35 -2.83111 0.00000 0.00000 -0.00019 -0.00019 -2.83130 D36 1.31652 0.00000 0.00000 -0.00018 -0.00018 1.31634 D37 1.38406 0.00000 0.00000 0.00029 0.00029 1.38435 D38 1.04557 0.00000 0.00000 0.00024 0.00024 1.04580 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000695 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-1.263176D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3637 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4293 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,16) 1.4416 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4329 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3998 -DE/DX = 0.0 ! ! R8 R(3,16) 1.4598 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3686 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0867 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0867 -DE/DX = 0.0 ! ! R12 R(10,11) 1.087 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0844 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0809 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0856 -DE/DX = 0.0 ! ! R16 R(13,16) 1.3786 -DE/DX = 0.0 ! ! R17 R(13,19) 2.3509 -DE/DX = 0.0 ! ! R18 R(14,19) 2.3976 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4829 -DE/DX = 0.0 ! ! R20 R(17,19) 1.5069 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.8372 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.5605 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.5963 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.6238 -DE/DX = 0.0 ! ! A5 A(1,2,16) 121.4762 -DE/DX = 0.0 ! ! A6 A(7,2,16) 117.8984 -DE/DX = 0.0 ! ! A7 A(4,3,10) 120.3313 -DE/DX = 0.0 ! ! A8 A(4,3,16) 117.4771 -DE/DX = 0.0 ! ! A9 A(10,3,16) 121.7945 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6268 -DE/DX = 0.0 ! ! A11 A(3,4,8) 118.0905 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.2584 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.9158 -DE/DX = 0.0 ! ! A14 A(1,5,9) 119.2506 -DE/DX = 0.0 ! ! A15 A(4,5,9) 119.8335 -DE/DX = 0.0 ! ! A16 A(3,10,11) 118.6838 -DE/DX = 0.0 ! ! A17 A(3,10,12) 120.8893 -DE/DX = 0.0 ! ! A18 A(11,10,12) 114.1663 -DE/DX = 0.0 ! ! A19 A(14,13,15) 115.5912 -DE/DX = 0.0 ! ! A20 A(14,13,16) 123.806 -DE/DX = 0.0 ! ! A21 A(15,13,16) 120.0453 -DE/DX = 0.0 ! ! A22 A(15,13,19) 105.2636 -DE/DX = 0.0 ! ! A23 A(16,13,19) 93.2292 -DE/DX = 0.0 ! ! A24 A(2,16,3) 118.5866 -DE/DX = 0.0 ! ! A25 A(2,16,13) 119.6279 -DE/DX = 0.0 ! ! A26 A(3,16,13) 121.389 -DE/DX = 0.0 ! ! A27 A(18,17,19) 115.9327 -DE/DX = 0.0 ! ! A28 A(13,19,17) 112.6636 -DE/DX = 0.0 ! ! A29 A(14,19,17) 94.2429 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) -178.5198 -DE/DX = 0.0 ! ! D2 D(5,1,2,16) 1.9532 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) 0.5927 -DE/DX = 0.0 ! ! D4 D(6,1,2,16) -178.9343 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.5061 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 179.3923 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) -179.6272 -DE/DX = 0.0 ! ! D8 D(6,1,5,9) 0.2712 -DE/DX = 0.0 ! ! D9 D(1,2,16,3) -0.8162 -DE/DX = 0.0 ! ! D10 D(1,2,16,13) -173.6908 -DE/DX = 0.0 ! ! D11 D(7,2,16,3) 179.6444 -DE/DX = 0.0 ! ! D12 D(7,2,16,13) 6.7697 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) 176.0511 -DE/DX = 0.0 ! ! D14 D(10,3,4,8) -5.7367 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) 3.1547 -DE/DX = 0.0 ! ! D16 D(16,3,4,8) -178.6331 -DE/DX = 0.0 ! ! D17 D(4,3,10,11) 5.0299 -DE/DX = 0.0 ! ! D18 D(4,3,10,12) 155.6151 -DE/DX = 0.0 ! ! D19 D(16,3,10,11) 177.6132 -DE/DX = 0.0 ! ! D20 D(16,3,10,12) -31.8016 -DE/DX = 0.0 ! ! D21 D(4,3,16,2) -1.686 -DE/DX = 0.0 ! ! D22 D(4,3,16,13) 171.0577 -DE/DX = 0.0 ! ! D23 D(10,3,16,2) -174.4717 -DE/DX = 0.0 ! ! D24 D(10,3,16,13) -1.728 -DE/DX = 0.0 ! ! D25 D(3,4,5,1) -2.1217 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) 177.9804 -DE/DX = 0.0 ! ! D27 D(8,4,5,1) 179.7042 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) -0.1936 -DE/DX = 0.0 ! ! D29 D(14,13,16,2) -168.9822 -DE/DX = 0.0 ! ! D30 D(14,13,16,3) 18.3483 -DE/DX = 0.0 ! ! D31 D(15,13,16,2) 2.0693 -DE/DX = 0.0 ! ! D32 D(15,13,16,3) -170.6002 -DE/DX = 0.0 ! ! D33 D(19,13,16,2) 111.7784 -DE/DX = 0.0 ! ! D34 D(19,13,16,3) -60.8912 -DE/DX = 0.0 ! ! D35 D(15,13,19,17) -162.2106 -DE/DX = 0.0 ! ! D36 D(16,13,19,17) 75.4309 -DE/DX = 0.0 ! ! D37 D(18,17,19,13) 79.3006 -DE/DX = 0.0 ! ! D38 D(18,17,19,14) 59.9066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.073678 0.292819 -0.505761 2 6 0 2.151506 1.205487 -0.085903 3 6 0 0.604663 -0.631578 0.589028 4 6 0 1.587246 -1.543113 0.082199 5 6 0 2.780664 -1.103693 -0.423390 6 1 0 4.024994 0.617914 -0.916303 7 1 0 2.351245 2.270800 -0.164883 8 1 0 1.373688 -2.607277 0.135444 9 1 0 3.518457 -1.822398 -0.769886 10 6 0 -0.639542 -1.103228 1.023742 11 1 0 -0.811910 -2.176223 1.046239 12 1 0 -1.225953 -0.544205 1.744474 13 6 0 -0.065155 1.744280 0.774213 14 1 0 -0.955306 1.542472 1.353292 15 1 0 0.117770 2.789373 0.544297 16 6 0 0.891872 0.795725 0.483028 17 16 0 -2.220722 -0.295472 -0.537335 18 8 0 -3.382016 -0.158300 0.374519 19 8 0 -1.520041 0.985675 -0.909351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363689 0.000000 3 C 2.854665 2.494607 0.000000 4 C 2.434302 2.810952 1.432914 0.000000 5 C 1.429296 2.417033 2.445990 1.368561 0.000000 6 H 1.085926 2.131846 3.940295 3.407296 2.180654 7 H 2.133194 1.086749 3.470263 3.897521 3.411514 8 H 3.422232 3.897585 2.168070 1.086687 2.133693 9 H 2.177552 3.391825 3.428542 2.129232 1.086709 10 C 4.251627 3.788328 1.399813 2.457354 3.713759 11 H 4.858258 4.636760 2.145145 2.661982 4.026999 12 H 4.924530 4.221247 2.166528 3.416879 4.589732 13 C 3.687458 2.437967 2.475409 3.743831 4.200463 14 H 4.609819 3.440512 2.782822 4.195365 4.910831 15 H 4.009089 2.653663 3.455715 4.598187 4.814912 16 C 2.447631 1.441619 1.459767 2.472726 2.827883 17 S 5.327077 4.644679 3.060140 4.054756 5.067550 18 O 6.531033 5.717671 4.020399 5.166887 6.285622 19 O 4.663174 3.769170 3.061865 4.127127 4.806005 6 7 8 9 10 6 H 0.000000 7 H 2.469433 0.000000 8 H 4.305515 4.984120 0.000000 9 H 2.496626 4.299149 2.456765 0.000000 10 C 5.337041 4.662800 2.665395 4.585114 0.000000 11 H 5.920677 5.590024 2.406698 4.709096 1.086984 12 H 6.000225 4.936217 3.688276 5.519530 1.084361 13 C 4.566822 2.645394 4.627564 5.286560 2.915560 14 H 5.550609 3.710606 4.912005 5.987053 2.684780 15 H 4.702657 2.400055 5.555927 5.878791 3.994463 16 C 3.436015 2.173799 3.454474 3.914501 2.498725 17 S 6.323516 5.256172 4.326298 5.943380 2.364225 18 O 7.558606 6.249940 5.354565 7.189952 2.972464 19 O 5.557222 4.146399 4.730177 5.769852 2.979202 11 12 13 14 15 11 H 0.000000 12 H 1.822758 0.000000 13 C 4.000248 2.743360 0.000000 14 H 3.734105 2.140209 1.080939 0.000000 15 H 5.076750 3.789295 1.085606 1.833228 0.000000 16 C 3.471679 2.805680 1.378566 2.174180 2.139537 17 S 2.833670 2.501617 3.244567 2.924686 4.019296 18 O 3.335965 2.583468 3.844624 3.120824 4.578876 19 O 3.784625 3.077306 2.350864 2.397604 2.837048 16 17 18 19 16 C 0.000000 17 S 3.452548 0.000000 18 O 4.380417 1.482868 0.000000 19 O 2.791438 1.506880 2.534552 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.124154 0.364795 -0.448479 2 6 0 2.178788 1.244461 -0.010167 3 6 0 0.649577 -0.643374 0.556098 4 6 0 1.657043 -1.517320 0.032196 5 6 0 2.852803 -1.038386 -0.430120 6 1 0 4.077905 0.721728 -0.825564 7 1 0 2.362330 2.315161 -0.040788 8 1 0 1.460178 -2.586016 0.036873 9 1 0 3.609172 -1.730257 -0.790893 10 6 0 -0.595009 -1.152345 0.945236 11 1 0 -0.749940 -2.227927 0.919678 12 1 0 -1.204827 -0.633249 1.676332 13 6 0 -0.063166 1.711809 0.825841 14 1 0 -0.961169 1.471962 1.377650 15 1 0 0.106902 2.768352 0.643263 16 6 0 0.915083 0.791464 0.515293 17 16 0 -2.158070 -0.305093 -0.613151 18 8 0 -3.339366 -0.224483 0.279564 19 8 0 -1.471519 1.001373 -0.917255 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1105018 0.6391898 0.5605839 ********************************************************************** 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 -- -89.02116 -19.15552 -19.13428 -10.23363 -10.22966 Alpha occ. eigenvalues -- -10.22210 -10.21690 -10.21412 -10.21136 -10.21007 Alpha occ. eigenvalues -- -10.20976 -8.06053 -6.02471 -6.02346 -6.01945 Alpha occ. eigenvalues -- -1.06535 -0.97477 -0.88139 -0.80294 -0.79137 Alpha occ. eigenvalues -- -0.71898 -0.67635 -0.61536 -0.60477 -0.57981 Alpha occ. eigenvalues -- -0.52480 -0.50627 -0.48451 -0.44696 -0.44322 Alpha occ. eigenvalues -- -0.44154 -0.43422 -0.42685 -0.42602 -0.40845 Alpha occ. eigenvalues -- -0.38149 -0.37152 -0.35709 -0.32056 -0.30251 Alpha occ. eigenvalues -- -0.29288 -0.28445 -0.26767 -0.21478 Alpha virt. eigenvalues -- -0.10196 -0.05204 0.00611 0.02750 0.08171 Alpha virt. eigenvalues -- 0.09290 0.09759 0.10699 0.10868 0.14076 Alpha virt. eigenvalues -- 0.15263 0.15628 0.16339 0.18800 0.20681 Alpha virt. eigenvalues -- 0.23547 0.26602 0.29664 0.30284 0.31660 Alpha virt. eigenvalues -- 0.33143 0.37602 0.38646 0.42176 0.45157 Alpha virt. eigenvalues -- 0.46912 0.47969 0.48368 0.50413 0.51901 Alpha virt. eigenvalues -- 0.54987 0.55711 0.57117 0.57378 0.58961 Alpha virt. eigenvalues -- 0.60396 0.61068 0.61807 0.63954 0.64443 Alpha virt. eigenvalues -- 0.64965 0.67257 0.68182 0.70906 0.74085 Alpha virt. eigenvalues -- 0.78408 0.80305 0.81170 0.81850 0.82252 Alpha virt. eigenvalues -- 0.83305 0.84980 0.85301 0.87715 0.90112 Alpha virt. eigenvalues -- 0.91643 0.92614 0.93834 0.96735 0.99866 Alpha virt. eigenvalues -- 1.01345 1.01892 1.02246 1.05111 1.05665 Alpha virt. eigenvalues -- 1.07743 1.10466 1.12223 1.16174 1.17589 Alpha virt. eigenvalues -- 1.19661 1.22086 1.24478 1.27743 1.31672 Alpha virt. eigenvalues -- 1.32458 1.35630 1.38061 1.42056 1.43538 Alpha virt. eigenvalues -- 1.46355 1.46993 1.47214 1.51699 1.67116 Alpha virt. eigenvalues -- 1.68573 1.72914 1.74607 1.79542 1.81093 Alpha virt. eigenvalues -- 1.82687 1.83366 1.85215 1.88126 1.89641 Alpha virt. eigenvalues -- 1.90882 1.91589 1.93183 1.96080 1.96332 Alpha virt. eigenvalues -- 1.99462 2.02821 2.04479 2.06151 2.07662 Alpha virt. eigenvalues -- 2.09422 2.14783 2.18047 2.20075 2.22190 Alpha virt. eigenvalues -- 2.23885 2.27056 2.30492 2.31643 2.33451 Alpha virt. eigenvalues -- 2.36624 2.49062 2.53937 2.59330 2.61384 Alpha virt. eigenvalues -- 2.63529 2.70053 2.71156 2.75540 2.78837 Alpha virt. eigenvalues -- 2.79901 2.81577 2.94317 3.12835 3.36855 Alpha virt. eigenvalues -- 3.69060 3.89965 3.96104 4.06347 4.11480 Alpha virt. eigenvalues -- 4.11867 4.21563 4.26748 4.36263 4.40335 Alpha virt. eigenvalues -- 4.71196 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888439 0.560173 -0.036055 -0.026260 0.475217 0.359389 2 C 0.560173 5.010433 -0.020768 -0.058706 -0.024261 -0.036462 3 C -0.036055 -0.020768 4.718345 0.453441 -0.015464 0.000769 4 C -0.026260 -0.058706 0.453441 5.008752 0.554265 0.004273 5 C 0.475217 -0.024261 -0.015464 0.554265 4.881947 -0.041090 6 H 0.359389 -0.036462 0.000769 0.004273 -0.041090 0.576963 7 H -0.041787 0.356003 0.004592 0.000403 0.004578 -0.005584 8 H 0.004516 0.000375 -0.039153 0.356388 -0.043051 -0.000171 9 H -0.041207 0.004419 0.003642 -0.037092 0.357673 -0.004662 10 C -0.000470 0.011351 0.403307 -0.077547 0.007850 0.000008 11 H 0.000015 -0.000166 -0.022685 -0.005360 0.000178 0.000000 12 H 0.000011 -0.000037 -0.018729 0.003321 -0.000204 0.000000 13 C 0.007997 -0.076156 -0.058306 0.011473 -0.000400 -0.000209 14 H -0.000215 0.004807 -0.011556 -0.000132 0.000011 0.000002 15 H 0.000179 -0.007070 0.004479 -0.000185 0.000017 -0.000014 16 C -0.016073 0.435758 0.452372 -0.014768 -0.036589 0.003450 17 S -0.000018 0.000253 -0.032030 -0.001314 0.000111 0.000000 18 O 0.000000 0.000000 0.001561 -0.000008 0.000000 0.000000 19 O -0.000034 -0.001060 0.000551 -0.000259 0.000054 0.000000 7 8 9 10 11 12 1 C -0.041787 0.004516 -0.041207 -0.000470 0.000015 0.000011 2 C 0.356003 0.000375 0.004419 0.011351 -0.000166 -0.000037 3 C 0.004592 -0.039153 0.003642 0.403307 -0.022685 -0.018729 4 C 0.000403 0.356388 -0.037092 -0.077547 -0.005360 0.003321 5 C 0.004578 -0.043051 0.357673 0.007850 0.000178 -0.000204 6 H -0.005584 -0.000171 -0.004662 0.000008 0.000000 0.000000 7 H 0.581901 0.000017 -0.000180 -0.000130 0.000002 -0.000005 8 H 0.000017 0.584464 -0.005782 -0.009989 0.006756 0.000044 9 H -0.000180 -0.005782 0.576772 -0.000203 -0.000014 0.000002 10 C -0.000130 -0.009989 -0.000203 5.614797 0.352305 0.340991 11 H 0.000002 0.006756 -0.000014 0.352305 0.522692 -0.028963 12 H -0.000005 0.000044 0.000002 0.340991 -0.028963 0.506841 13 C -0.009202 -0.000152 0.000008 -0.038678 0.000378 0.004136 14 H 0.000025 -0.000005 0.000000 0.002510 -0.000031 0.005780 15 H 0.006725 0.000002 0.000000 0.000331 0.000000 -0.000119 16 C -0.040457 0.005009 0.000807 -0.077512 0.003777 -0.004871 17 S -0.000001 0.000014 0.000000 0.075870 -0.005705 -0.022054 18 O 0.000000 0.000001 0.000000 -0.020480 0.000674 0.006615 19 O 0.000007 -0.000004 0.000000 -0.009721 0.000482 -0.002726 13 14 15 16 17 18 1 C 0.007997 -0.000215 0.000179 -0.016073 -0.000018 0.000000 2 C -0.076156 0.004807 -0.007070 0.435758 0.000253 0.000000 3 C -0.058306 -0.011556 0.004479 0.452372 -0.032030 0.001561 4 C 0.011473 -0.000132 -0.000185 -0.014768 -0.001314 -0.000008 5 C -0.000400 0.000011 0.000017 -0.036589 0.000111 0.000000 6 H -0.000209 0.000002 -0.000014 0.003450 0.000000 0.000000 7 H -0.009202 0.000025 0.006725 -0.040457 -0.000001 0.000000 8 H -0.000152 -0.000005 0.000002 0.005009 0.000014 0.000001 9 H 0.000008 0.000000 0.000000 0.000807 0.000000 0.000000 10 C -0.038678 0.002510 0.000331 -0.077512 0.075870 -0.020480 11 H 0.000378 -0.000031 0.000000 0.003777 -0.005705 0.000674 12 H 0.004136 0.005780 -0.000119 -0.004871 -0.022054 0.006615 13 C 5.268798 0.350331 0.355978 0.500032 -0.008420 -0.000890 14 H 0.350331 0.514054 -0.035243 -0.016750 0.001489 0.003374 15 H 0.355978 -0.035243 0.520371 -0.023316 0.000064 -0.000015 16 C 0.500032 -0.016750 -0.023316 4.660945 -0.002088 0.000341 17 S -0.008420 0.001489 0.000064 -0.002088 14.747551 0.245536 18 O -0.000890 0.003374 -0.000015 0.000341 0.245536 8.337516 19 O 0.029163 -0.009096 0.000327 -0.009768 0.180640 -0.039665 19 1 C -0.000034 2 C -0.001060 3 C 0.000551 4 C -0.000259 5 C 0.000054 6 H 0.000000 7 H 0.000007 8 H -0.000004 9 H 0.000000 10 C -0.009721 11 H 0.000482 12 H -0.002726 13 C 0.029163 14 H -0.009096 15 H 0.000327 16 C -0.009768 17 S 0.180640 18 O -0.039665 19 O 8.370069 Mulliken charges: 1 1 C -0.133817 2 C -0.158886 3 C 0.211688 4 C -0.170687 5 C -0.120842 6 H 0.143337 7 H 0.143093 8 H 0.140721 9 H 0.145817 10 C -0.574591 11 H 0.175664 12 H 0.209966 13 C -0.335881 14 H 0.190644 15 H 0.177489 16 C 0.179703 17 S 0.820104 18 O -0.534560 19 O -0.508962 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009520 2 C -0.015793 3 C 0.211688 4 C -0.029966 5 C 0.024975 10 C -0.188962 13 C 0.032252 16 C 0.179703 17 S 0.820104 18 O -0.534560 19 O -0.508962 Electronic spatial extent (au): = 2020.6802 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8013 Y= -0.6511 Z= 0.6952 Tot= 4.8948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.6638 YY= -62.2890 ZZ= -71.0206 XY= 1.6060 XZ= -1.7826 YZ= 3.0447 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6726 YY= 7.7021 ZZ= -1.0295 XY= 1.6060 XZ= -1.7826 YZ= 3.0447 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.3517 YYY= 4.5759 ZZZ= -3.3275 XYY= 1.5652 XXY= -0.2720 XXZ= -21.7577 XZZ= -14.7865 YZZ= 0.2539 YYZ= 2.5114 XYZ= -2.0191 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1913.7843 YYYY= -492.4654 ZZZZ= -239.6347 XXXY= -13.2122 XXXZ= -5.0131 YYYX= 5.7597 YYYZ= 4.4157 ZZZX= 1.8083 ZZZY= 0.5147 XXYY= -378.8210 XXZZ= -344.1571 YYZZ= -136.9999 XXYZ= 8.3584 YYXZ= -9.1056 ZZXY= 0.2315 N-N= 6.798429650438D+02 E-N=-3.376456615638D+03 KE= 8.524850637710D+02 1\1\GINC-CX1-1-10-2\FTS\RB3LYP\6-31G(d)\C8H8O2S1\SCAN-USER-1\23-Nov-20 16\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine\\Title Card Required\\0,1\C,3.0736783446,0.292 8187568,-0.5057608851\C,2.1515058317,1.2054872163,-0.08590291\C,0.6046 627272,-0.6315778436,0.5890281824\C,1.5872458642,-1.54311307,0.0821989 209\C,2.7806642832,-1.1036926949,-0.4233901818\H,4.0249942181,0.617914 3817,-0.9163034461\H,2.3512445344,2.2707996147,-0.1648832364\H,1.37368 77491,-2.6072774908,0.1354438244\H,3.5184574924,-1.8223980959,-0.76988 60014\C,-0.6395422482,-1.1032282668,1.0237420549\H,-0.8119099875,-2.17 62228399,1.0462390677\H,-1.2259526246,-0.5442048936,1.744474465\C,-0.0 65154928,1.7442803267,0.7742127403\H,-0.9553060828,1.542472427,1.35329 21459\H,0.1177702382,2.7893726269,0.5442973348\C,0.8918718742,0.795725 2472,0.4830282605\S,-2.2207216087,-0.2954715446,-0.537335239\O,-3.3820 156692,-0.1583002825,0.3745189772\O,-1.5200410083,0.9856754254,-0.9093 51074\\Version=ES64L-G09RevD.01\State=1-A\HF=-858.1984727\RMSD=6.728e- 09\RMSF=8.189e-06\Dipole=1.8899097,-0.2759348,0.246411\Quadrupole=-4.9 71823,5.8619561,-0.8901331,1.3575548,-1.2603885,1.9828283\PG=C01 [X(C8 H8O2S1)]\\@ IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 1 hours 1 minutes 0.1 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Wed Nov 23 19:02:44 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0736783446,0.2928187568,-0.5057608851 C,0,2.1515058317,1.2054872163,-0.08590291 C,0,0.6046627272,-0.6315778436,0.5890281824 C,0,1.5872458642,-1.54311307,0.0821989209 C,0,2.7806642832,-1.1036926949,-0.4233901818 H,0,4.0249942181,0.6179143817,-0.9163034461 H,0,2.3512445344,2.2707996147,-0.1648832364 H,0,1.3736877491,-2.6072774908,0.1354438244 H,0,3.5184574924,-1.8223980959,-0.7698860014 C,0,-0.6395422482,-1.1032282668,1.0237420549 H,0,-0.8119099875,-2.1762228399,1.0462390677 H,0,-1.2259526246,-0.5442048936,1.744474465 C,0,-0.065154928,1.7442803267,0.7742127403 H,0,-0.9553060828,1.542472427,1.3532921459 H,0,0.1177702382,2.7893726269,0.5442973348 C,0,0.8918718742,0.7957252472,0.4830282605 S,0,-2.2207216087,-0.2954715446,-0.537335239 O,0,-3.3820156692,-0.1583002825,0.3745189772 O,0,-1.5200410083,0.9856754254,-0.909351074 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3637 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4293 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0859 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0867 calculate D2E/DX2 analytically ! ! R5 R(2,16) 1.4416 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4329 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3998 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.4598 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3686 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0867 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.087 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0809 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.3786 calculate D2E/DX2 analytically ! ! R17 R(13,19) 2.3509 calculate D2E/DX2 analytically ! ! R18 R(14,19) 2.3976 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4829 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.5069 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.8372 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.5605 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 119.5963 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.6238 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 121.4762 calculate D2E/DX2 analytically ! ! A6 A(7,2,16) 117.8984 calculate D2E/DX2 analytically ! ! A7 A(4,3,10) 120.3313 calculate D2E/DX2 analytically ! ! A8 A(4,3,16) 117.4771 calculate D2E/DX2 analytically ! ! A9 A(10,3,16) 121.7945 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.6268 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 118.0905 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.2584 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 120.9158 calculate D2E/DX2 analytically ! ! A14 A(1,5,9) 119.2506 calculate D2E/DX2 analytically ! ! A15 A(4,5,9) 119.8335 calculate D2E/DX2 analytically ! ! A16 A(3,10,11) 118.6838 calculate D2E/DX2 analytically ! ! A17 A(3,10,12) 120.8893 calculate D2E/DX2 analytically ! ! A18 A(11,10,12) 114.1663 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 115.5912 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 123.806 calculate D2E/DX2 analytically ! ! A21 A(15,13,16) 120.0453 calculate D2E/DX2 analytically ! ! A22 A(15,13,19) 105.2636 calculate D2E/DX2 analytically ! ! A23 A(16,13,19) 93.2292 calculate D2E/DX2 analytically ! ! A24 A(2,16,3) 118.5866 calculate D2E/DX2 analytically ! ! A25 A(2,16,13) 119.6279 calculate D2E/DX2 analytically ! ! A26 A(3,16,13) 121.389 calculate D2E/DX2 analytically ! ! A27 A(18,17,19) 115.9327 calculate D2E/DX2 analytically ! ! A28 A(13,19,17) 112.6636 calculate D2E/DX2 analytically ! ! A29 A(14,19,17) 94.2429 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,7) -178.5198 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,16) 1.9532 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,7) 0.5927 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,16) -178.9343 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) -0.5061 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 179.3923 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,4) -179.6272 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,9) 0.2712 calculate D2E/DX2 analytically ! ! D9 D(1,2,16,3) -0.8162 calculate D2E/DX2 analytically ! ! D10 D(1,2,16,13) -173.6908 calculate D2E/DX2 analytically ! ! D11 D(7,2,16,3) 179.6444 calculate D2E/DX2 analytically ! ! D12 D(7,2,16,13) 6.7697 calculate D2E/DX2 analytically ! ! D13 D(10,3,4,5) 176.0511 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,8) -5.7367 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,5) 3.1547 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,8) -178.6331 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,11) 5.0299 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,12) 155.6151 calculate D2E/DX2 analytically ! ! D19 D(16,3,10,11) 177.6132 calculate D2E/DX2 analytically ! ! D20 D(16,3,10,12) -31.8016 calculate D2E/DX2 analytically ! ! D21 D(4,3,16,2) -1.686 calculate D2E/DX2 analytically ! ! D22 D(4,3,16,13) 171.0577 calculate D2E/DX2 analytically ! ! D23 D(10,3,16,2) -174.4717 calculate D2E/DX2 analytically ! ! D24 D(10,3,16,13) -1.728 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,1) -2.1217 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) 177.9804 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,1) 179.7042 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) -0.1936 calculate D2E/DX2 analytically ! ! D29 D(14,13,16,2) -168.9822 calculate D2E/DX2 analytically ! ! D30 D(14,13,16,3) 18.3483 calculate D2E/DX2 analytically ! ! D31 D(15,13,16,2) 2.0693 calculate D2E/DX2 analytically ! ! D32 D(15,13,16,3) -170.6002 calculate D2E/DX2 analytically ! ! D33 D(19,13,16,2) 111.7784 calculate D2E/DX2 analytically ! ! D34 D(19,13,16,3) -60.8912 calculate D2E/DX2 analytically ! ! D35 D(15,13,19,17) -162.2106 calculate D2E/DX2 analytically ! ! D36 D(16,13,19,17) 75.4309 calculate D2E/DX2 analytically ! ! D37 D(18,17,19,13) 79.3006 calculate D2E/DX2 analytically ! ! D38 D(18,17,19,14) 59.9066 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.073678 0.292819 -0.505761 2 6 0 2.151506 1.205487 -0.085903 3 6 0 0.604663 -0.631578 0.589028 4 6 0 1.587246 -1.543113 0.082199 5 6 0 2.780664 -1.103693 -0.423390 6 1 0 4.024994 0.617914 -0.916303 7 1 0 2.351245 2.270800 -0.164883 8 1 0 1.373688 -2.607277 0.135444 9 1 0 3.518457 -1.822398 -0.769886 10 6 0 -0.639542 -1.103228 1.023742 11 1 0 -0.811910 -2.176223 1.046239 12 1 0 -1.225953 -0.544205 1.744474 13 6 0 -0.065155 1.744280 0.774213 14 1 0 -0.955306 1.542472 1.353292 15 1 0 0.117770 2.789373 0.544297 16 6 0 0.891872 0.795725 0.483028 17 16 0 -2.220722 -0.295472 -0.537335 18 8 0 -3.382016 -0.158300 0.374519 19 8 0 -1.520041 0.985675 -0.909351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363689 0.000000 3 C 2.854665 2.494607 0.000000 4 C 2.434302 2.810952 1.432914 0.000000 5 C 1.429296 2.417033 2.445990 1.368561 0.000000 6 H 1.085926 2.131846 3.940295 3.407296 2.180654 7 H 2.133194 1.086749 3.470263 3.897521 3.411514 8 H 3.422232 3.897585 2.168070 1.086687 2.133693 9 H 2.177552 3.391825 3.428542 2.129232 1.086709 10 C 4.251627 3.788328 1.399813 2.457354 3.713759 11 H 4.858258 4.636760 2.145145 2.661982 4.026999 12 H 4.924530 4.221247 2.166528 3.416879 4.589732 13 C 3.687458 2.437967 2.475409 3.743831 4.200463 14 H 4.609819 3.440512 2.782822 4.195365 4.910831 15 H 4.009089 2.653663 3.455715 4.598187 4.814912 16 C 2.447631 1.441619 1.459767 2.472726 2.827883 17 S 5.327077 4.644679 3.060140 4.054756 5.067550 18 O 6.531033 5.717671 4.020399 5.166887 6.285622 19 O 4.663174 3.769170 3.061865 4.127127 4.806005 6 7 8 9 10 6 H 0.000000 7 H 2.469433 0.000000 8 H 4.305515 4.984120 0.000000 9 H 2.496626 4.299149 2.456765 0.000000 10 C 5.337041 4.662800 2.665395 4.585114 0.000000 11 H 5.920677 5.590024 2.406698 4.709096 1.086984 12 H 6.000225 4.936217 3.688276 5.519530 1.084361 13 C 4.566822 2.645394 4.627564 5.286560 2.915560 14 H 5.550609 3.710606 4.912005 5.987053 2.684780 15 H 4.702657 2.400055 5.555927 5.878791 3.994463 16 C 3.436015 2.173799 3.454474 3.914501 2.498725 17 S 6.323516 5.256172 4.326298 5.943380 2.364225 18 O 7.558606 6.249940 5.354565 7.189952 2.972464 19 O 5.557222 4.146399 4.730177 5.769852 2.979202 11 12 13 14 15 11 H 0.000000 12 H 1.822758 0.000000 13 C 4.000248 2.743360 0.000000 14 H 3.734105 2.140209 1.080939 0.000000 15 H 5.076750 3.789295 1.085606 1.833228 0.000000 16 C 3.471679 2.805680 1.378566 2.174180 2.139537 17 S 2.833670 2.501617 3.244567 2.924686 4.019296 18 O 3.335965 2.583468 3.844624 3.120824 4.578876 19 O 3.784625 3.077306 2.350864 2.397604 2.837048 16 17 18 19 16 C 0.000000 17 S 3.452548 0.000000 18 O 4.380417 1.482868 0.000000 19 O 2.791438 1.506880 2.534552 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.124154 0.364795 -0.448479 2 6 0 2.178788 1.244461 -0.010167 3 6 0 0.649577 -0.643374 0.556098 4 6 0 1.657043 -1.517320 0.032196 5 6 0 2.852803 -1.038386 -0.430120 6 1 0 4.077905 0.721728 -0.825564 7 1 0 2.362330 2.315161 -0.040788 8 1 0 1.460178 -2.586016 0.036873 9 1 0 3.609172 -1.730257 -0.790893 10 6 0 -0.595009 -1.152345 0.945236 11 1 0 -0.749940 -2.227927 0.919678 12 1 0 -1.204827 -0.633249 1.676332 13 6 0 -0.063166 1.711809 0.825841 14 1 0 -0.961169 1.471962 1.377650 15 1 0 0.106902 2.768352 0.643263 16 6 0 0.915083 0.791464 0.515293 17 16 0 -2.158070 -0.305093 -0.613151 18 8 0 -3.339366 -0.224483 0.279564 19 8 0 -1.471519 1.001373 -0.917255 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1105018 0.6391898 0.5605839 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 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 679.8429650438 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 4.60D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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. Keep R1 ints in memory in canonical form, NReq=151356049. 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) = -858.198472720 A.U. after 1 cycles NFock= 1 Conv=0.57D-08 -V/T= 2.0067 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 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 canonical form, NReq=151239624. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 4.96D+02 1.46D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 7.09D+01 1.25D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 1.08D+00 1.67D-01. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 5.10D-03 1.45D-02. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 9.10D-06 4.61D-04. 52 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 1.07D-08 1.22D-05. 6 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 9.95D-12 3.03D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 8.74D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 346 with 60 vectors. Isotropic polarizability for W= 0.000000 122.43 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 -- -89.02116 -19.15552 -19.13428 -10.23363 -10.22966 Alpha occ. eigenvalues -- -10.22210 -10.21690 -10.21412 -10.21136 -10.21007 Alpha occ. eigenvalues -- -10.20976 -8.06053 -6.02471 -6.02346 -6.01945 Alpha occ. eigenvalues -- -1.06535 -0.97477 -0.88139 -0.80294 -0.79137 Alpha occ. eigenvalues -- -0.71898 -0.67635 -0.61536 -0.60477 -0.57981 Alpha occ. eigenvalues -- -0.52479 -0.50627 -0.48451 -0.44696 -0.44322 Alpha occ. eigenvalues -- -0.44154 -0.43422 -0.42685 -0.42602 -0.40845 Alpha occ. eigenvalues -- -0.38149 -0.37152 -0.35709 -0.32056 -0.30251 Alpha occ. eigenvalues -- -0.29288 -0.28445 -0.26767 -0.21478 Alpha virt. eigenvalues -- -0.10196 -0.05204 0.00611 0.02750 0.08171 Alpha virt. eigenvalues -- 0.09290 0.09759 0.10699 0.10868 0.14076 Alpha virt. eigenvalues -- 0.15263 0.15628 0.16339 0.18800 0.20681 Alpha virt. eigenvalues -- 0.23547 0.26602 0.29664 0.30284 0.31660 Alpha virt. eigenvalues -- 0.33143 0.37602 0.38646 0.42176 0.45157 Alpha virt. eigenvalues -- 0.46912 0.47969 0.48368 0.50414 0.51901 Alpha virt. eigenvalues -- 0.54987 0.55711 0.57117 0.57378 0.58961 Alpha virt. eigenvalues -- 0.60396 0.61068 0.61807 0.63954 0.64443 Alpha virt. eigenvalues -- 0.64965 0.67257 0.68182 0.70906 0.74085 Alpha virt. eigenvalues -- 0.78408 0.80305 0.81170 0.81850 0.82252 Alpha virt. eigenvalues -- 0.83305 0.84980 0.85301 0.87715 0.90112 Alpha virt. eigenvalues -- 0.91643 0.92614 0.93834 0.96735 0.99866 Alpha virt. eigenvalues -- 1.01345 1.01892 1.02246 1.05111 1.05665 Alpha virt. eigenvalues -- 1.07743 1.10466 1.12223 1.16175 1.17589 Alpha virt. eigenvalues -- 1.19661 1.22086 1.24478 1.27743 1.31672 Alpha virt. eigenvalues -- 1.32458 1.35630 1.38061 1.42056 1.43538 Alpha virt. eigenvalues -- 1.46355 1.46993 1.47214 1.51699 1.67116 Alpha virt. eigenvalues -- 1.68573 1.72914 1.74607 1.79542 1.81093 Alpha virt. eigenvalues -- 1.82687 1.83366 1.85215 1.88126 1.89641 Alpha virt. eigenvalues -- 1.90882 1.91589 1.93183 1.96080 1.96332 Alpha virt. eigenvalues -- 1.99462 2.02821 2.04479 2.06151 2.07662 Alpha virt. eigenvalues -- 2.09422 2.14783 2.18047 2.20075 2.22190 Alpha virt. eigenvalues -- 2.23885 2.27056 2.30492 2.31643 2.33451 Alpha virt. eigenvalues -- 2.36624 2.49062 2.53937 2.59330 2.61384 Alpha virt. eigenvalues -- 2.63529 2.70053 2.71156 2.75540 2.78837 Alpha virt. eigenvalues -- 2.79901 2.81577 2.94317 3.12835 3.36855 Alpha virt. eigenvalues -- 3.69060 3.89965 3.96104 4.06347 4.11480 Alpha virt. eigenvalues -- 4.11867 4.21563 4.26748 4.36263 4.40335 Alpha virt. eigenvalues -- 4.71196 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888439 0.560173 -0.036055 -0.026260 0.475217 0.359389 2 C 0.560173 5.010434 -0.020768 -0.058706 -0.024261 -0.036462 3 C -0.036055 -0.020768 4.718344 0.453441 -0.015464 0.000769 4 C -0.026260 -0.058706 0.453441 5.008752 0.554265 0.004273 5 C 0.475217 -0.024261 -0.015464 0.554265 4.881946 -0.041090 6 H 0.359389 -0.036462 0.000769 0.004273 -0.041090 0.576963 7 H -0.041787 0.356003 0.004592 0.000403 0.004578 -0.005584 8 H 0.004516 0.000375 -0.039153 0.356388 -0.043051 -0.000171 9 H -0.041207 0.004419 0.003642 -0.037092 0.357673 -0.004662 10 C -0.000470 0.011351 0.403308 -0.077547 0.007850 0.000008 11 H 0.000015 -0.000166 -0.022685 -0.005360 0.000178 0.000000 12 H 0.000011 -0.000037 -0.018729 0.003321 -0.000204 0.000000 13 C 0.007997 -0.076156 -0.058306 0.011473 -0.000400 -0.000209 14 H -0.000215 0.004807 -0.011556 -0.000132 0.000011 0.000002 15 H 0.000179 -0.007070 0.004479 -0.000185 0.000017 -0.000014 16 C -0.016073 0.435758 0.452372 -0.014768 -0.036589 0.003450 17 S -0.000018 0.000253 -0.032030 -0.001314 0.000111 0.000000 18 O 0.000000 0.000000 0.001561 -0.000008 0.000000 0.000000 19 O -0.000034 -0.001060 0.000551 -0.000259 0.000054 0.000000 7 8 9 10 11 12 1 C -0.041787 0.004516 -0.041207 -0.000470 0.000015 0.000011 2 C 0.356003 0.000375 0.004419 0.011351 -0.000166 -0.000037 3 C 0.004592 -0.039153 0.003642 0.403308 -0.022685 -0.018729 4 C 0.000403 0.356388 -0.037092 -0.077547 -0.005360 0.003321 5 C 0.004578 -0.043051 0.357673 0.007850 0.000178 -0.000204 6 H -0.005584 -0.000171 -0.004662 0.000008 0.000000 0.000000 7 H 0.581901 0.000017 -0.000180 -0.000130 0.000002 -0.000005 8 H 0.000017 0.584464 -0.005782 -0.009989 0.006756 0.000044 9 H -0.000180 -0.005782 0.576772 -0.000203 -0.000014 0.000002 10 C -0.000130 -0.009989 -0.000203 5.614795 0.352305 0.340991 11 H 0.000002 0.006756 -0.000014 0.352305 0.522692 -0.028963 12 H -0.000005 0.000044 0.000002 0.340991 -0.028963 0.506842 13 C -0.009202 -0.000152 0.000008 -0.038678 0.000378 0.004136 14 H 0.000025 -0.000005 0.000000 0.002510 -0.000031 0.005780 15 H 0.006725 0.000002 0.000000 0.000331 0.000000 -0.000119 16 C -0.040457 0.005009 0.000807 -0.077512 0.003777 -0.004871 17 S -0.000001 0.000014 0.000000 0.075870 -0.005705 -0.022054 18 O 0.000000 0.000001 0.000000 -0.020480 0.000674 0.006615 19 O 0.000007 -0.000004 0.000000 -0.009721 0.000482 -0.002726 13 14 15 16 17 18 1 C 0.007997 -0.000215 0.000179 -0.016073 -0.000018 0.000000 2 C -0.076156 0.004807 -0.007070 0.435758 0.000253 0.000000 3 C -0.058306 -0.011556 0.004479 0.452372 -0.032030 0.001561 4 C 0.011473 -0.000132 -0.000185 -0.014768 -0.001314 -0.000008 5 C -0.000400 0.000011 0.000017 -0.036589 0.000111 0.000000 6 H -0.000209 0.000002 -0.000014 0.003450 0.000000 0.000000 7 H -0.009202 0.000025 0.006725 -0.040457 -0.000001 0.000000 8 H -0.000152 -0.000005 0.000002 0.005009 0.000014 0.000001 9 H 0.000008 0.000000 0.000000 0.000807 0.000000 0.000000 10 C -0.038678 0.002510 0.000331 -0.077512 0.075870 -0.020480 11 H 0.000378 -0.000031 0.000000 0.003777 -0.005705 0.000674 12 H 0.004136 0.005780 -0.000119 -0.004871 -0.022054 0.006615 13 C 5.268799 0.350331 0.355978 0.500032 -0.008420 -0.000890 14 H 0.350331 0.514054 -0.035243 -0.016750 0.001489 0.003374 15 H 0.355978 -0.035243 0.520371 -0.023316 0.000064 -0.000015 16 C 0.500032 -0.016750 -0.023316 4.660945 -0.002088 0.000341 17 S -0.008420 0.001489 0.000064 -0.002088 14.747551 0.245536 18 O -0.000890 0.003374 -0.000015 0.000341 0.245536 8.337516 19 O 0.029163 -0.009096 0.000327 -0.009768 0.180641 -0.039665 19 1 C -0.000034 2 C -0.001060 3 C 0.000551 4 C -0.000259 5 C 0.000054 6 H 0.000000 7 H 0.000007 8 H -0.000004 9 H 0.000000 10 C -0.009721 11 H 0.000482 12 H -0.002726 13 C 0.029163 14 H -0.009096 15 H 0.000327 16 C -0.009768 17 S 0.180641 18 O -0.039665 19 O 8.370069 Mulliken charges: 1 1 C -0.133817 2 C -0.158887 3 C 0.211688 4 C -0.170687 5 C -0.120842 6 H 0.143337 7 H 0.143093 8 H 0.140721 9 H 0.145817 10 C -0.574590 11 H 0.175664 12 H 0.209966 13 C -0.335883 14 H 0.190645 15 H 0.177490 16 C 0.179703 17 S 0.820104 18 O -0.534560 19 O -0.508961 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009520 2 C -0.015793 3 C 0.211688 4 C -0.029966 5 C 0.024975 10 C -0.188961 13 C 0.032251 16 C 0.179703 17 S 0.820104 18 O -0.534560 19 O -0.508961 APT charges: 1 1 C -0.070160 2 C 0.021457 3 C 0.246604 4 C -0.165629 5 C 0.168615 6 H 0.021397 7 H 0.024682 8 H 0.021636 9 H 0.020815 10 C -0.336582 11 H 0.035757 12 H 0.049800 13 C 0.101732 14 H 0.044708 15 H 0.042505 16 C -0.118513 17 S 1.025159 18 O -0.709566 19 O -0.424417 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.048764 2 C 0.046138 3 C 0.246604 4 C -0.143993 5 C 0.189430 10 C -0.251024 13 C 0.188945 16 C -0.118513 17 S 1.025159 18 O -0.709566 19 O -0.424417 Electronic spatial extent (au): = 2020.6802 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8013 Y= -0.6511 Z= 0.6952 Tot= 4.8948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.6638 YY= -62.2890 ZZ= -71.0206 XY= 1.6060 XZ= -1.7826 YZ= 3.0446 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6726 YY= 7.7021 ZZ= -1.0295 XY= 1.6060 XZ= -1.7826 YZ= 3.0446 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.3517 YYY= 4.5759 ZZZ= -3.3275 XYY= 1.5652 XXY= -0.2720 XXZ= -21.7577 XZZ= -14.7865 YZZ= 0.2539 YYZ= 2.5114 XYZ= -2.0191 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1913.7842 YYYY= -492.4655 ZZZZ= -239.6348 XXXY= -13.2122 XXXZ= -5.0131 YYYX= 5.7597 YYYZ= 4.4157 ZZZX= 1.8083 ZZZY= 0.5147 XXYY= -378.8210 XXZZ= -344.1571 YYZZ= -136.9999 XXYZ= 8.3584 YYXZ= -9.1056 ZZXY= 0.2314 N-N= 6.798429650438D+02 E-N=-3.376456607201D+03 KE= 8.524850605893D+02 Exact polarizability: 185.232 5.952 117.196 -9.124 3.527 64.860 Approx polarizability: 367.019 24.953 233.694 -13.758 3.514 117.127 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -198.6452 -1.9925 -0.0028 -0.0008 0.0032 2.3265 Low frequencies --- 2.5382 69.0433 92.4677 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 61.7421112 12.6814271 15.5604056 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 -- -198.6452 69.0433 92.4677 Red. masses -- 7.3821 8.2191 7.2049 Frc consts -- 0.1716 0.0231 0.0363 IR Inten -- 25.3603 2.4767 1.6643 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 0.05 0.09 0.16 0.20 -0.05 0.19 2 6 0.08 0.01 0.03 -0.02 0.03 0.14 0.13 -0.02 -0.01 3 6 0.03 0.00 0.07 0.00 -0.07 -0.09 0.04 0.01 -0.16 4 6 0.02 -0.01 -0.03 0.06 0.01 -0.11 0.09 -0.01 -0.01 5 6 -0.01 -0.02 -0.06 0.08 0.08 0.02 0.18 -0.04 0.19 6 1 0.01 -0.01 -0.08 0.07 0.14 0.27 0.28 -0.07 0.35 7 1 0.11 0.01 0.06 -0.05 0.03 0.23 0.15 -0.02 -0.01 8 1 0.01 -0.01 -0.02 0.09 0.00 -0.20 0.08 -0.01 -0.02 9 1 -0.03 -0.01 -0.10 0.12 0.13 0.02 0.24 -0.06 0.35 10 6 0.22 -0.06 0.30 0.04 -0.15 -0.07 0.02 0.03 -0.19 11 1 0.18 -0.05 0.28 0.09 -0.15 -0.16 0.01 0.03 -0.18 12 1 0.02 0.07 0.03 0.05 -0.22 -0.02 0.04 0.03 -0.17 13 6 0.25 0.10 0.28 -0.12 -0.10 -0.09 0.08 0.03 -0.14 14 1 0.04 0.08 -0.06 -0.20 -0.15 -0.24 0.09 0.05 -0.12 15 1 0.37 0.11 0.46 -0.13 -0.09 -0.02 0.11 0.03 -0.14 16 6 0.05 0.05 0.09 -0.06 -0.05 -0.01 0.06 0.01 -0.15 17 16 -0.14 0.01 -0.13 -0.09 -0.02 0.04 -0.16 0.04 0.01 18 8 -0.05 -0.01 -0.03 0.10 0.37 0.26 -0.08 -0.16 0.13 19 8 -0.22 -0.08 -0.24 0.07 -0.19 -0.29 -0.27 0.11 0.07 4 5 6 A A A Frequencies -- 113.9740 191.0556 230.3772 Red. masses -- 4.6750 10.5993 4.9305 Frc consts -- 0.0358 0.2280 0.1542 IR Inten -- 7.6450 0.5770 12.7382 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 0.12 -0.12 -0.05 -0.04 0.01 -0.01 0.08 2 6 0.13 0.00 0.18 -0.10 -0.02 -0.05 0.02 -0.03 0.13 3 6 -0.07 0.10 -0.06 -0.09 0.00 0.01 0.05 -0.04 0.12 4 6 -0.18 0.06 -0.18 -0.08 -0.03 0.11 -0.01 -0.03 -0.05 5 6 -0.12 -0.01 -0.11 -0.08 -0.06 0.10 -0.05 -0.01 -0.14 6 1 0.12 -0.11 0.23 -0.15 -0.06 -0.11 0.03 0.00 0.15 7 1 0.25 -0.01 0.32 -0.10 -0.03 -0.12 0.05 -0.03 0.22 8 1 -0.30 0.08 -0.33 -0.08 -0.03 0.20 -0.03 -0.02 -0.13 9 1 -0.20 -0.05 -0.21 -0.06 -0.07 0.18 -0.11 0.02 -0.31 10 6 -0.10 0.16 -0.03 -0.12 0.01 -0.14 0.14 -0.07 0.26 11 1 -0.12 0.17 -0.01 -0.14 0.01 -0.20 0.10 -0.06 0.25 12 1 0.03 0.15 0.08 -0.21 -0.01 -0.20 0.06 0.00 0.15 13 6 0.07 0.13 -0.04 -0.01 0.04 0.13 -0.15 -0.05 -0.30 14 1 -0.02 0.17 -0.16 -0.08 0.03 0.01 -0.16 0.01 -0.29 15 1 0.15 0.12 0.00 0.06 0.05 0.22 -0.20 -0.07 -0.46 16 6 0.04 0.08 0.03 -0.09 0.01 0.02 -0.02 -0.03 0.01 17 16 0.06 -0.10 0.06 0.13 0.06 -0.12 0.02 0.07 -0.05 18 8 0.02 -0.09 0.02 0.46 -0.19 0.35 0.07 -0.08 0.03 19 8 -0.01 -0.09 -0.07 -0.14 0.16 -0.22 -0.07 0.15 0.02 7 8 9 A A A Frequencies -- 290.2378 357.4563 387.8853 Red. masses -- 4.3588 10.4299 2.6056 Frc consts -- 0.2163 0.7852 0.2310 IR Inten -- 3.6625 48.3390 2.8281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.18 0.03 -0.02 0.05 0.03 0.00 0.00 2 6 0.12 -0.01 0.19 0.04 0.04 -0.05 0.04 0.03 -0.01 3 6 0.07 0.01 0.13 -0.05 0.10 0.03 0.05 0.01 -0.02 4 6 0.11 0.01 0.22 -0.10 0.08 -0.01 0.02 -0.03 0.00 5 6 -0.02 0.02 -0.13 -0.07 -0.01 0.01 0.02 0.00 -0.02 6 1 -0.11 0.02 -0.38 0.08 -0.09 0.11 0.04 -0.02 0.01 7 1 0.17 -0.01 0.30 0.08 0.03 -0.08 0.05 0.03 0.02 8 1 0.15 0.00 0.32 -0.18 0.09 -0.06 0.02 -0.03 0.00 9 1 -0.11 0.01 -0.30 -0.13 -0.05 -0.02 0.02 0.01 -0.04 10 6 -0.08 0.04 -0.20 0.04 -0.04 0.03 -0.03 0.25 0.05 11 1 -0.07 0.04 -0.28 0.23 -0.07 0.17 -0.20 0.27 0.33 12 1 -0.12 -0.04 -0.18 -0.25 0.02 -0.27 0.08 0.49 -0.03 13 6 0.01 0.00 -0.09 0.03 0.10 -0.01 -0.10 -0.21 0.07 14 1 -0.04 0.03 -0.16 0.15 0.12 0.21 -0.01 -0.44 0.11 15 1 -0.01 -0.02 -0.21 -0.09 0.08 -0.24 -0.33 -0.16 0.22 16 6 0.11 0.00 0.18 0.02 0.10 -0.02 0.05 -0.02 -0.03 17 16 -0.07 -0.02 -0.02 -0.22 -0.01 -0.26 -0.03 -0.01 -0.04 18 8 -0.03 0.00 0.03 0.13 -0.07 0.21 0.02 0.00 0.02 19 8 -0.03 -0.02 -0.03 0.36 -0.18 0.31 0.00 0.00 -0.02 10 11 12 A A A Frequencies -- 418.9830 473.0911 488.1962 Red. masses -- 2.5534 3.1778 7.3916 Frc consts -- 0.2641 0.4190 1.0379 IR Inten -- 2.2405 3.6709 19.0951 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.01 0.07 0.03 0.01 0.12 0.04 0.12 2 6 0.09 0.02 -0.04 0.00 0.01 -0.14 0.00 0.01 -0.11 3 6 0.04 0.15 0.01 0.03 -0.01 0.18 0.00 -0.04 0.16 4 6 -0.06 0.05 0.03 -0.09 0.06 -0.14 -0.01 0.04 0.06 5 6 -0.03 -0.10 0.01 0.03 0.04 0.11 -0.06 0.07 -0.09 6 1 0.04 -0.17 -0.01 0.00 0.01 -0.19 0.18 0.00 0.25 7 1 0.22 0.00 -0.09 -0.21 0.04 -0.49 -0.09 0.02 -0.14 8 1 -0.20 0.08 0.08 -0.19 0.08 -0.49 -0.01 0.04 -0.13 9 1 -0.08 -0.15 0.02 -0.03 0.00 0.06 -0.20 0.06 -0.35 10 6 0.12 -0.08 -0.05 -0.07 0.00 -0.01 -0.10 -0.02 -0.03 11 1 0.36 -0.11 -0.27 -0.09 0.01 -0.22 -0.03 -0.04 0.11 12 1 -0.03 -0.36 0.03 -0.07 -0.14 0.09 -0.25 0.03 -0.19 13 6 -0.15 -0.04 0.05 0.03 -0.08 -0.04 0.09 -0.02 0.02 14 1 -0.06 -0.34 0.07 0.05 -0.08 0.00 0.22 0.03 0.26 15 1 -0.44 0.02 0.16 -0.11 -0.10 -0.28 0.01 -0.05 -0.23 16 6 0.03 0.15 0.00 0.14 -0.04 0.22 0.03 -0.05 -0.05 17 16 0.02 -0.02 0.01 -0.02 0.02 0.01 0.06 -0.19 -0.09 18 8 -0.01 0.04 -0.02 -0.02 -0.04 0.01 0.15 0.30 -0.05 19 8 -0.05 0.01 -0.01 0.01 0.00 -0.07 -0.29 0.04 0.21 13 14 15 A A A Frequencies -- 505.9479 518.0651 596.8501 Red. masses -- 4.0802 3.8536 6.2916 Frc consts -- 0.6154 0.6094 1.3205 IR Inten -- 7.3134 3.7626 2.1658 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.04 0.12 -0.04 -0.08 0.18 -0.24 0.07 0.13 2 6 0.04 0.03 -0.11 -0.16 -0.06 -0.08 -0.02 0.30 0.00 3 6 -0.04 -0.02 0.12 0.18 0.00 0.11 0.15 -0.05 -0.04 4 6 0.00 0.05 0.16 0.12 -0.07 -0.01 -0.11 -0.28 0.04 5 6 -0.12 0.09 -0.14 0.07 -0.11 -0.14 -0.26 0.03 0.10 6 1 0.28 -0.04 0.38 -0.05 0.04 0.29 -0.17 -0.20 0.07 7 1 0.03 0.04 0.03 -0.12 -0.07 -0.26 -0.05 0.31 -0.06 8 1 0.07 0.04 0.14 -0.07 -0.04 -0.18 -0.14 -0.28 -0.01 9 1 -0.27 0.05 -0.38 0.01 0.00 -0.47 -0.12 0.25 -0.02 10 6 -0.09 -0.08 0.00 0.08 0.10 -0.12 0.17 0.03 -0.11 11 1 0.01 -0.10 -0.11 -0.03 0.12 -0.05 0.19 0.03 -0.14 12 1 -0.20 -0.22 0.01 0.07 0.21 -0.21 0.14 0.00 -0.12 13 6 0.07 -0.08 0.04 -0.07 0.13 0.07 0.15 -0.08 -0.08 14 1 0.21 -0.22 0.21 0.00 0.29 0.27 0.14 -0.06 -0.11 15 1 -0.05 -0.05 0.13 -0.04 0.08 -0.19 0.17 -0.09 -0.10 16 6 0.00 -0.03 -0.20 -0.09 0.05 0.07 0.16 0.00 -0.04 17 16 -0.01 0.07 0.05 -0.02 0.01 0.01 0.00 0.00 0.01 18 8 -0.06 -0.11 0.01 -0.03 -0.02 0.00 -0.01 0.01 -0.01 19 8 0.08 -0.01 -0.12 0.02 -0.02 -0.05 0.00 -0.01 0.01 16 17 18 A A A Frequencies -- 701.3164 759.4380 765.5623 Red. masses -- 1.1082 3.5013 3.3175 Frc consts -- 0.3212 1.1898 1.1456 IR Inten -- 12.7406 3.1079 0.4744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.05 -0.01 0.02 -0.10 -0.08 -0.01 -0.05 2 6 0.00 0.01 0.01 0.12 0.12 0.05 -0.07 -0.13 0.12 3 6 0.00 -0.01 0.01 0.06 -0.11 0.21 0.09 0.09 0.12 4 6 -0.02 -0.01 -0.04 0.03 -0.14 -0.08 -0.05 0.16 0.00 5 6 0.00 0.00 0.01 0.09 -0.04 0.10 0.01 0.01 0.12 6 1 0.07 -0.01 0.19 -0.02 -0.06 -0.21 -0.18 0.11 -0.17 7 1 0.13 -0.01 0.32 0.25 0.10 0.13 -0.14 -0.13 0.22 8 1 0.06 -0.02 0.11 -0.10 -0.13 -0.57 -0.33 0.22 -0.39 9 1 0.10 -0.01 0.22 0.07 0.06 -0.15 -0.16 -0.04 -0.13 10 6 0.00 -0.01 0.00 -0.11 -0.05 0.01 0.11 0.07 -0.06 11 1 0.00 -0.01 0.04 -0.26 -0.03 0.01 0.34 0.04 0.01 12 1 -0.03 0.03 -0.05 -0.22 0.01 -0.12 -0.03 -0.01 -0.13 13 6 0.01 0.01 0.03 -0.07 0.10 0.02 0.09 -0.09 -0.02 14 1 0.29 0.09 0.54 -0.03 -0.04 0.03 0.18 -0.03 0.15 15 1 -0.26 -0.06 -0.55 -0.14 0.16 0.26 0.26 -0.11 0.07 16 6 0.01 0.00 0.00 -0.07 0.10 -0.19 -0.07 -0.11 -0.18 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 -0.01 0.00 -0.04 0.01 -0.01 0.01 0.00 0.01 -0.01 19 20 21 A A A Frequencies -- 767.2641 836.5757 875.1862 Red. masses -- 1.3453 1.3063 1.4953 Frc consts -- 0.4666 0.5386 0.6748 IR Inten -- 16.2423 4.1547 0.9344 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.03 -0.02 -0.01 0.06 0.04 0.00 0.04 2 6 0.04 0.01 0.05 0.01 0.01 0.07 0.03 -0.02 0.07 3 6 -0.05 -0.01 -0.10 -0.01 0.01 -0.03 0.04 -0.01 0.09 4 6 0.01 -0.01 0.05 0.02 -0.01 0.00 -0.05 0.00 -0.10 5 6 0.00 0.01 0.03 0.03 -0.02 -0.02 -0.05 0.02 -0.06 6 1 -0.14 0.00 -0.41 -0.21 0.05 -0.36 -0.08 0.01 -0.27 7 1 -0.11 0.02 -0.30 -0.13 0.02 -0.27 -0.19 0.00 -0.40 8 1 -0.10 0.01 -0.23 0.05 -0.02 0.09 0.24 -0.05 0.53 9 1 -0.17 0.02 -0.33 0.02 0.03 -0.15 0.14 -0.03 0.43 10 6 0.00 -0.06 -0.02 -0.03 0.04 0.07 0.02 -0.01 -0.04 11 1 0.13 -0.09 0.47 -0.14 0.07 -0.49 0.04 -0.01 0.13 12 1 -0.08 0.19 -0.26 0.14 -0.26 0.44 -0.15 0.11 -0.27 13 6 -0.01 0.01 0.01 0.02 0.01 0.01 -0.01 0.01 0.00 14 1 0.11 0.03 0.23 0.18 -0.03 0.25 0.02 0.00 0.04 15 1 -0.14 -0.01 -0.20 -0.09 0.00 -0.14 0.02 0.02 0.09 16 6 0.01 0.01 0.01 0.00 0.00 -0.06 -0.03 0.00 -0.05 17 16 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.00 0.00 0.01 18 8 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 882.7107 934.0576 962.0734 Red. masses -- 3.2202 1.5450 1.2827 Frc consts -- 1.4783 0.7942 0.6995 IR Inten -- 6.0558 130.2994 19.3658 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.06 -0.08 -0.01 0.01 0.03 0.01 -0.01 0.03 2 6 0.05 -0.10 -0.02 -0.01 0.00 -0.01 0.00 0.02 -0.01 3 6 0.06 -0.07 -0.03 -0.04 0.01 -0.01 0.02 -0.01 0.04 4 6 -0.07 -0.09 0.04 0.01 0.03 -0.01 -0.01 0.01 -0.01 5 6 -0.16 0.13 0.10 0.02 -0.03 0.01 0.00 -0.01 -0.01 6 1 0.23 -0.10 -0.20 -0.08 0.06 -0.12 -0.06 -0.01 -0.16 7 1 -0.05 -0.08 0.08 0.03 -0.01 0.10 0.06 0.01 0.08 8 1 0.01 -0.10 -0.10 0.02 0.02 0.07 0.00 0.01 0.06 9 1 -0.33 0.01 -0.02 -0.06 -0.04 -0.13 0.02 -0.01 0.04 10 6 0.14 0.05 -0.03 0.05 0.00 0.04 -0.05 0.01 -0.06 11 1 -0.21 0.12 -0.41 -0.30 0.07 -0.37 0.28 -0.06 0.35 12 1 0.37 0.09 0.13 -0.34 0.15 -0.41 0.32 -0.11 0.36 13 6 -0.12 0.05 0.07 0.05 -0.03 0.05 0.03 0.00 0.10 14 1 -0.19 0.32 0.09 -0.17 -0.10 -0.36 -0.29 0.04 -0.42 15 1 0.03 0.00 -0.15 -0.21 -0.07 -0.36 -0.15 -0.07 -0.44 16 6 -0.10 -0.04 0.00 -0.02 0.01 -0.03 -0.02 -0.01 -0.05 17 16 0.00 0.00 -0.01 0.02 0.05 0.02 0.00 0.01 -0.01 18 8 0.01 0.00 0.00 0.03 -0.01 -0.03 0.01 0.00 0.00 19 8 0.00 -0.02 0.01 -0.04 -0.11 0.04 0.00 -0.01 0.01 25 26 27 A A A Frequencies -- 974.0470 987.1561 996.8121 Red. masses -- 1.3576 1.7179 1.7307 Frc consts -- 0.7589 0.9863 1.0132 IR Inten -- 6.4525 2.0004 0.9154 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.07 0.04 0.03 -0.01 0.08 0.08 -0.02 2 6 -0.04 0.01 -0.10 0.05 0.14 0.00 -0.04 -0.07 0.00 3 6 0.01 0.00 0.01 -0.02 0.04 0.00 -0.03 0.06 -0.01 4 6 -0.03 0.01 -0.07 -0.01 0.00 0.00 -0.01 -0.17 -0.01 5 6 0.02 0.00 0.06 0.04 -0.10 -0.03 0.01 -0.01 -0.01 6 1 -0.19 0.01 -0.44 0.06 -0.03 -0.03 0.02 0.23 -0.03 7 1 0.26 -0.02 0.54 -0.01 0.15 -0.04 -0.16 -0.05 0.15 8 1 0.19 -0.03 0.39 -0.15 0.03 0.06 -0.01 -0.17 -0.04 9 1 -0.14 0.03 -0.34 0.01 -0.16 0.00 0.08 0.07 -0.02 10 6 0.00 -0.01 0.00 0.00 0.02 0.03 -0.03 0.10 0.03 11 1 0.01 -0.01 0.05 0.13 0.01 -0.12 0.63 0.00 -0.02 12 1 -0.01 0.02 -0.03 -0.23 -0.08 -0.09 -0.48 -0.33 -0.05 13 6 -0.02 0.00 -0.03 -0.07 -0.10 0.04 0.02 0.03 0.00 14 1 0.05 0.03 0.09 -0.21 0.55 0.11 0.02 -0.13 -0.07 15 1 0.11 0.01 0.16 0.55 -0.23 -0.17 -0.13 0.05 0.01 16 6 0.01 0.00 0.02 -0.05 -0.06 0.00 0.00 0.00 0.02 17 16 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 19 8 0.01 0.03 -0.01 0.01 0.02 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1000.7892 1019.9013 1057.2875 Red. masses -- 1.3009 3.7433 1.7806 Frc consts -- 0.7677 2.2942 1.1728 IR Inten -- 0.9688 44.7812 1.9626 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.08 0.03 0.04 -0.01 0.09 0.12 -0.03 2 6 -0.02 0.00 -0.05 0.00 0.03 -0.01 -0.05 0.05 0.02 3 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.01 0.00 0.01 4 6 0.03 0.00 0.07 -0.01 -0.01 -0.01 -0.07 -0.02 0.03 5 6 -0.04 0.01 -0.10 0.02 -0.05 0.00 0.04 -0.15 -0.02 6 1 -0.19 0.03 -0.44 0.01 0.07 -0.02 0.02 0.38 0.01 7 1 0.14 -0.01 0.30 -0.02 0.04 0.05 -0.35 0.11 0.17 8 1 -0.20 0.04 -0.42 -0.04 -0.01 0.11 -0.38 0.04 0.20 9 1 0.24 -0.04 0.58 -0.04 -0.09 -0.06 -0.13 -0.36 0.01 10 6 0.01 -0.01 0.01 -0.04 0.02 -0.06 0.03 -0.05 -0.03 11 1 -0.07 0.01 -0.04 0.23 -0.04 0.26 -0.28 0.00 0.04 12 1 -0.01 0.03 -0.03 0.32 -0.09 0.33 0.28 0.16 0.03 13 6 -0.01 0.00 -0.01 -0.05 -0.02 -0.10 0.05 0.03 -0.02 14 1 0.04 0.00 0.06 0.26 0.08 0.46 0.10 -0.21 -0.04 15 1 0.03 0.00 0.05 0.25 0.00 0.32 -0.20 0.08 0.06 16 6 0.00 0.00 0.00 -0.02 -0.01 0.04 0.00 0.00 0.00 17 16 0.00 0.00 0.00 -0.01 0.14 0.03 0.00 -0.02 0.00 18 8 0.00 0.00 0.00 0.15 -0.02 -0.11 -0.02 0.00 0.01 19 8 0.00 -0.01 0.00 -0.12 -0.25 0.06 0.02 0.03 -0.01 31 32 33 A A A Frequencies -- 1187.7192 1202.5560 1216.6150 Red. masses -- 1.3720 1.0999 12.8361 Frc consts -- 1.1403 0.9371 11.1941 IR Inten -- 1.3274 4.2367 242.4298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.01 -0.02 0.03 0.01 0.01 0.00 0.00 2 6 0.03 -0.09 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.06 0.01 -0.01 -0.04 0.00 -0.02 0.00 0.01 4 6 -0.05 -0.07 0.02 0.02 0.01 0.00 -0.01 0.00 0.01 5 6 0.02 0.03 0.00 -0.03 -0.02 0.01 0.02 0.01 -0.01 6 1 -0.16 0.51 0.10 -0.16 0.49 0.10 0.07 -0.22 -0.05 7 1 0.40 -0.16 -0.19 0.34 -0.07 -0.16 -0.07 0.01 0.03 8 1 -0.34 -0.02 0.15 0.40 -0.06 -0.18 -0.23 0.04 0.11 9 1 0.26 0.34 -0.09 -0.38 -0.45 0.13 0.21 0.26 -0.08 10 6 -0.01 -0.05 -0.01 0.00 0.02 0.00 -0.01 0.00 -0.03 11 1 -0.20 -0.03 0.06 0.09 0.01 -0.02 0.06 -0.01 0.11 12 1 0.10 0.06 0.01 0.00 -0.03 0.03 0.19 -0.03 0.16 13 6 -0.02 -0.05 0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.04 14 1 -0.05 0.11 0.02 0.00 0.02 0.02 0.12 -0.05 0.16 15 1 0.19 -0.10 -0.07 0.04 -0.02 -0.01 0.05 0.00 0.07 16 6 0.03 0.06 -0.02 0.01 0.03 0.00 -0.03 -0.01 0.02 17 16 0.00 0.00 0.00 0.01 0.00 -0.01 0.31 0.10 -0.22 18 8 0.00 0.00 0.00 -0.02 0.00 0.02 -0.49 0.04 0.37 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.24 0.07 34 35 36 A A A Frequencies -- 1290.5407 1313.9104 1373.3506 Red. masses -- 1.8470 2.5213 1.6366 Frc consts -- 1.8124 2.5645 1.8186 IR Inten -- 2.8662 29.7864 10.2803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.00 -0.04 0.00 0.02 0.07 0.00 2 6 0.05 0.06 -0.02 -0.05 -0.02 0.02 -0.07 -0.01 0.03 3 6 -0.03 -0.14 -0.01 0.22 -0.12 -0.11 0.08 0.08 -0.03 4 6 -0.02 0.05 0.01 -0.02 0.05 0.01 0.08 -0.05 -0.04 5 6 0.03 0.01 -0.01 0.01 0.07 0.00 -0.01 0.03 0.01 6 1 -0.01 0.02 0.01 -0.06 0.14 0.04 0.17 -0.42 -0.10 7 1 0.59 -0.04 -0.26 -0.11 -0.01 0.06 0.35 -0.09 -0.16 8 1 -0.45 0.13 0.21 -0.48 0.15 0.23 -0.22 0.01 0.09 9 1 0.09 0.08 -0.03 -0.24 -0.23 0.08 -0.25 -0.27 0.08 10 6 0.04 0.07 0.00 -0.09 0.00 0.06 -0.04 -0.02 0.01 11 1 0.30 0.04 -0.12 -0.07 -0.02 0.11 -0.25 0.00 0.17 12 1 -0.06 -0.02 -0.04 -0.44 -0.31 0.00 -0.13 -0.18 0.07 13 6 0.03 0.06 -0.02 -0.07 0.05 0.03 0.05 -0.03 -0.02 14 1 0.09 -0.16 -0.01 -0.15 0.24 0.01 0.14 -0.34 -0.04 15 1 -0.25 0.12 0.08 -0.08 0.07 0.05 0.25 -0.10 -0.15 16 6 -0.11 -0.14 0.05 0.15 0.00 -0.05 -0.11 0.05 0.04 17 16 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.01 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1441.5124 1477.1809 1509.7398 Red. masses -- 3.7257 1.5436 1.9624 Frc consts -- 4.5613 1.9845 2.6353 IR Inten -- 9.0679 8.7797 16.8328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 0.03 -0.04 0.07 0.02 -0.05 -0.07 0.02 2 6 0.16 -0.01 -0.07 -0.04 -0.05 0.01 0.15 -0.02 -0.06 3 6 0.08 0.25 -0.01 -0.08 0.03 0.05 -0.06 -0.05 0.02 4 6 0.14 -0.02 -0.06 0.06 -0.05 -0.03 0.15 -0.02 -0.06 5 6 -0.11 -0.05 0.04 0.04 0.05 -0.01 -0.04 0.08 0.02 6 1 -0.12 0.20 0.07 0.07 -0.33 -0.05 -0.17 0.26 0.09 7 1 -0.05 0.02 0.02 0.15 -0.09 -0.06 -0.48 0.10 0.20 8 1 0.03 0.01 -0.01 -0.26 0.00 0.11 -0.48 0.09 0.22 9 1 -0.07 0.03 0.03 -0.23 -0.29 0.08 -0.22 -0.13 0.08 10 6 -0.03 -0.05 0.00 -0.02 -0.03 0.01 0.00 0.02 0.00 11 1 -0.42 -0.01 0.23 0.25 -0.05 -0.22 0.15 0.00 -0.08 12 1 -0.10 -0.19 0.08 0.23 0.34 -0.06 0.07 0.09 0.00 13 6 -0.01 0.07 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 14 1 -0.07 0.24 0.01 -0.12 0.41 0.02 0.06 -0.22 0.00 15 1 -0.49 0.20 0.22 -0.27 0.06 0.17 0.23 -0.07 -0.11 16 6 -0.03 -0.29 0.01 0.10 -0.01 -0.04 -0.07 0.07 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 40 41 42 A A A Frequencies -- 1563.0726 1566.5554 1599.1825 Red. masses -- 1.9055 4.4490 2.1979 Frc consts -- 2.7430 6.4329 3.3118 IR Inten -- 41.6838 9.8984 0.4537 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 -0.02 -0.04 0.27 0.03 -0.06 0.07 0.03 2 6 -0.03 0.06 0.01 0.06 -0.14 -0.03 0.02 -0.03 -0.01 3 6 0.13 0.09 -0.04 0.10 -0.12 -0.05 -0.05 0.02 0.02 4 6 -0.03 -0.02 0.01 0.12 0.15 -0.04 -0.03 -0.01 0.01 5 6 0.00 0.03 0.00 -0.21 -0.27 0.07 0.05 0.01 -0.02 6 1 -0.03 0.18 0.02 0.11 -0.24 -0.06 0.00 -0.16 -0.01 7 1 0.04 0.05 -0.01 -0.04 -0.14 0.01 0.03 -0.04 -0.01 8 1 0.07 -0.04 -0.04 0.05 0.18 0.00 0.03 -0.03 -0.01 9 1 -0.01 0.02 0.01 0.31 0.39 -0.10 -0.05 -0.13 0.01 10 6 -0.14 -0.08 0.07 -0.11 -0.01 0.05 0.03 0.00 -0.01 11 1 0.42 -0.14 -0.40 0.35 -0.08 -0.24 -0.03 0.01 0.00 12 1 0.21 0.61 -0.14 0.05 0.27 -0.02 0.04 0.04 -0.04 13 6 0.00 0.03 0.00 -0.03 0.00 0.01 -0.15 0.15 0.06 14 1 0.06 -0.24 -0.03 0.00 -0.07 0.02 0.02 -0.65 0.00 15 1 0.09 -0.01 -0.06 0.15 -0.04 -0.07 0.57 -0.02 -0.30 16 6 -0.05 -0.06 0.02 0.03 0.11 -0.01 0.14 -0.12 -0.05 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 43 44 45 A A A Frequencies -- 1683.4769 3171.5273 3186.6434 Red. masses -- 5.2669 1.0583 1.0854 Frc consts -- 8.7946 6.2720 6.4938 IR Inten -- 25.6202 0.5797 0.6017 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.17 -0.09 0.00 0.00 0.00 0.03 0.01 -0.01 2 6 -0.26 0.14 0.11 0.00 0.00 0.00 -0.01 -0.03 0.00 3 6 -0.14 0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.26 0.02 -0.11 0.00 0.01 0.00 -0.01 -0.05 0.00 5 6 -0.23 -0.08 0.09 0.00 0.00 0.00 -0.03 0.03 0.02 6 1 0.06 0.38 0.00 0.01 0.00 0.00 -0.33 -0.12 0.13 7 1 0.37 0.05 -0.15 0.00 0.00 0.00 0.06 0.37 -0.01 8 1 -0.29 0.15 0.13 -0.02 -0.09 0.00 0.10 0.58 0.00 9 1 0.10 0.37 -0.01 -0.02 0.02 0.01 0.42 -0.38 -0.20 10 6 0.04 0.01 -0.02 -0.04 -0.04 0.03 0.00 0.00 0.00 11 1 -0.07 0.03 0.05 0.11 0.78 0.03 0.01 0.06 0.00 12 1 0.03 -0.05 0.01 0.34 -0.31 -0.40 0.03 -0.03 -0.04 13 6 -0.05 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 -0.10 0.00 -0.03 -0.01 0.02 0.02 0.01 -0.01 15 1 0.13 0.01 -0.05 0.01 0.04 -0.01 -0.01 -0.04 0.01 16 6 0.15 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3192.1922 3200.8318 3203.8771 Red. masses -- 1.0868 1.0632 1.0934 Frc consts -- 6.5252 6.4178 6.6129 IR Inten -- 0.2966 1.5048 25.9383 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.02 0.01 -0.01 -0.03 -0.01 0.01 2 6 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.04 0.00 0.00 0.01 0.00 -0.01 -0.05 0.00 5 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.04 -0.03 -0.02 6 1 -0.30 -0.12 0.12 -0.18 -0.07 0.07 0.31 0.11 -0.12 7 1 0.13 0.73 -0.02 0.02 0.08 0.00 0.07 0.39 -0.01 8 1 -0.08 -0.46 0.00 -0.03 -0.16 0.00 0.11 0.57 0.00 9 1 -0.16 0.15 0.08 0.04 -0.04 -0.02 -0.41 0.37 0.20 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.02 0.00 -0.01 -0.06 0.00 0.00 0.01 0.00 12 1 -0.02 0.01 0.02 -0.01 0.01 0.01 0.02 -0.01 -0.02 13 6 -0.01 0.01 0.00 0.03 -0.06 -0.01 0.01 -0.01 0.00 14 1 0.09 0.03 -0.05 -0.42 -0.13 0.25 -0.08 -0.03 0.05 15 1 -0.03 -0.17 0.03 0.13 0.79 -0.14 0.02 0.15 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3215.6268 3254.2578 3294.9586 Red. masses -- 1.0973 1.1143 1.1147 Frc consts -- 6.6853 6.9530 7.1302 IR Inten -- 21.7330 3.1363 1.5689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.66 0.25 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 0.36 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 8 1 -0.04 -0.23 0.00 0.00 0.02 0.00 0.00 0.00 0.00 9 1 0.33 -0.31 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.03 -0.08 -0.05 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.09 0.59 0.01 0.00 -0.02 0.00 12 1 -0.01 0.01 0.01 -0.45 0.38 0.53 0.03 -0.02 -0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.06 0.04 14 1 -0.03 -0.01 0.02 0.02 0.01 -0.02 0.71 0.20 -0.43 15 1 0.01 0.05 -0.01 0.01 0.05 -0.01 0.07 0.50 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 855.124222823.482593219.39527 X 0.99989 -0.00028 -0.01505 Y 0.00046 0.99993 0.01152 Z 0.01504 -0.01152 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10129 0.03068 0.02690 Rotational constants (GHZ): 2.11050 0.63919 0.56058 1 imaginary frequencies ignored. Zero-point vibrational energy 373229.7 (Joules/Mol) 89.20404 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 99.34 133.04 163.98 274.89 331.46 (Kelvin) 417.59 514.30 558.08 602.82 680.67 702.40 727.95 745.38 858.73 1009.04 1092.66 1101.47 1103.92 1203.64 1259.20 1270.02 1343.90 1384.21 1401.43 1420.30 1434.19 1439.91 1467.41 1521.20 1708.86 1730.21 1750.44 1856.80 1890.42 1975.94 2074.01 2125.33 2172.18 2248.91 2253.92 2300.86 2422.14 4563.11 4584.86 4592.85 4605.28 4609.66 4626.56 4682.15 4740.70 Zero-point correction= 0.142156 (Hartree/Particle) Thermal correction to Energy= 0.151782 Thermal correction to Enthalpy= 0.152726 Thermal correction to Gibbs Free Energy= 0.106653 Sum of electronic and zero-point Energies= -858.056317 Sum of electronic and thermal Energies= -858.046691 Sum of electronic and thermal Enthalpies= -858.045746 Sum of electronic and thermal Free Energies= -858.091820 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.245 36.914 96.970 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.431 Vibrational 93.467 30.952 25.274 Vibration 1 0.598 1.969 4.180 Vibration 2 0.602 1.955 3.607 Vibration 3 0.607 1.938 3.200 Vibration 4 0.634 1.852 2.218 Vibration 5 0.652 1.795 1.876 Vibration 6 0.686 1.692 1.473 Vibration 7 0.733 1.560 1.133 Vibration 8 0.756 1.496 1.008 Vibration 9 0.782 1.429 0.895 Vibration 10 0.830 1.310 0.729 Vibration 11 0.844 1.276 0.688 Vibration 12 0.861 1.237 0.643 Vibration 13 0.873 1.210 0.614 Vibration 14 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.877537D-49 -49.056734 -112.957305 Total V=0 0.213897D+17 16.330205 37.601686 Vib (Bot) 0.102710D-62 -62.988389 -145.036126 Vib (Bot) 1 0.298754D+01 0.475314 1.094450 Vib (Bot) 2 0.222257D+01 0.346855 0.798663 Vib (Bot) 3 0.179546D+01 0.254176 0.585262 Vib (Bot) 4 0.104715D+01 0.020008 0.046069 Vib (Bot) 5 0.854798D+00 -0.068137 -0.156891 Vib (Bot) 6 0.658800D+00 -0.181247 -0.417336 Vib (Bot) 7 0.513630D+00 -0.289349 -0.666252 Vib (Bot) 8 0.463545D+00 -0.333908 -0.768851 Vib (Bot) 9 0.419410D+00 -0.377361 -0.868906 Vib (Bot) 10 0.355607D+00 -0.449030 -1.033930 Vib (Bot) 11 0.340164D+00 -0.468312 -1.078327 Vib (Bot) 12 0.323123D+00 -0.490632 -1.129721 Vib (Bot) 13 0.312123D+00 -0.505674 -1.164358 Vib (Bot) 14 0.250990D+00 -0.600344 -1.382343 Vib (V=0) 0.250351D+03 2.398550 5.522865 Vib (V=0) 1 0.352909D+01 0.547663 1.261040 Vib (V=0) 2 0.277811D+01 0.443750 1.021772 Vib (V=0) 3 0.236378D+01 0.373607 0.860262 Vib (V=0) 4 0.166040D+01 0.220211 0.507056 Vib (V=0) 5 0.149029D+01 0.173271 0.398972 Vib (V=0) 6 0.132705D+01 0.122888 0.282961 Vib (V=0) 7 0.121681D+01 0.085223 0.196232 Vib (V=0) 8 0.118182D+01 0.072550 0.167053 Vib (V=0) 9 0.115261D+01 0.061684 0.142032 Vib (V=0) 10 0.111356D+01 0.046714 0.107562 Vib (V=0) 11 0.110474D+01 0.043260 0.099611 Vib (V=0) 12 0.109532D+01 0.039542 0.091049 Vib (V=0) 13 0.108942D+01 0.037197 0.085649 Vib (V=0) 14 0.105946D+01 0.025085 0.057760 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.998023D+06 5.999141 13.813532 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001482 0.000000634 -0.000001952 2 6 0.000001290 -0.000000167 0.000000146 3 6 -0.000019165 -0.000001045 -0.000024815 4 6 0.000001604 0.000000242 -0.000004321 5 6 0.000000726 -0.000002333 0.000003596 6 1 0.000001602 -0.000000569 0.000003431 7 1 0.000000826 -0.000000124 0.000002096 8 1 -0.000001156 0.000000093 -0.000000801 9 1 -0.000000506 0.000000047 -0.000001244 10 6 0.000009812 -0.000012044 0.000023990 11 1 -0.000001108 -0.000000112 -0.000001440 12 1 -0.000005074 0.000005426 -0.000010078 13 6 -0.000014941 -0.000006057 -0.000026409 14 1 0.000010499 0.000009017 0.000009765 15 1 -0.000001747 0.000001698 0.000006622 16 6 0.000003726 0.000007751 0.000013840 17 16 0.000006988 0.000001108 0.000007699 18 8 -0.000002073 -0.000000696 -0.000002094 19 8 0.000010179 -0.000002868 0.000001968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026409 RMS 0.000008194 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035367 RMS 0.000006502 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01521 0.00761 0.01028 0.01349 0.01427 Eigenvalues --- 0.01647 0.01831 0.02081 0.02156 0.02279 Eigenvalues --- 0.02349 0.02624 0.02803 0.02826 0.03535 Eigenvalues --- 0.05511 0.08005 0.10780 0.10975 0.11362 Eigenvalues --- 0.11442 0.11902 0.12541 0.12718 0.13496 Eigenvalues --- 0.16517 0.18760 0.19060 0.20031 0.22173 Eigenvalues --- 0.25010 0.30030 0.34773 0.35405 0.36078 Eigenvalues --- 0.36122 0.36258 0.36345 0.36443 0.36746 Eigenvalues --- 0.36785 0.37016 0.38956 0.43539 0.46461 Eigenvalues --- 0.49596 0.51309 0.52866 0.54165 0.56640 Eigenvalues --- 0.79104 Eigenvectors required to have negative eigenvalues: R17 D20 D18 D30 D29 1 -0.67549 -0.37567 -0.29872 0.29148 0.24756 R18 R7 D23 D17 R20 1 -0.20224 0.10606 0.09959 0.09624 0.09521 Angle between quadratic step and forces= 64.52 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020076 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57700 0.00000 0.00000 -0.00001 -0.00001 2.57699 R2 2.70098 0.00000 0.00000 0.00002 0.00002 2.70100 R3 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 R4 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R5 2.72427 0.00000 0.00000 0.00001 0.00001 2.72428 R6 2.70781 0.00000 0.00000 0.00003 0.00003 2.70785 R7 2.64526 0.00000 0.00000 -0.00007 -0.00007 2.64519 R8 2.75856 0.00001 0.00000 0.00004 0.00004 2.75860 R9 2.58620 0.00000 0.00000 -0.00002 -0.00002 2.58618 R10 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R11 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R12 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R13 2.04915 0.00000 0.00000 -0.00001 -0.00001 2.04913 R14 2.04268 -0.00001 0.00000 0.00000 0.00000 2.04267 R15 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R16 2.60511 -0.00001 0.00000 -0.00001 -0.00001 2.60510 R17 4.44249 -0.00002 0.00000 -0.00006 -0.00006 4.44243 R18 4.53081 0.00001 0.00000 0.00043 0.00043 4.53125 R19 2.80221 0.00000 0.00000 -0.00001 -0.00001 2.80221 R20 2.84759 0.00000 0.00000 -0.00003 -0.00003 2.84756 A1 2.09155 0.00000 0.00000 0.00001 0.00001 2.09156 A2 2.10418 0.00000 0.00000 0.00000 0.00000 2.10418 A3 2.08735 0.00000 0.00000 -0.00001 -0.00001 2.08734 A4 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A5 2.12016 0.00000 0.00000 0.00001 0.00001 2.12017 A6 2.05772 0.00000 0.00000 -0.00001 -0.00001 2.05770 A7 2.10018 0.00000 0.00000 -0.00002 -0.00002 2.10016 A8 2.05036 0.00000 0.00000 -0.00001 -0.00001 2.05035 A9 2.12571 0.00001 0.00000 0.00005 0.00005 2.12577 A10 2.12279 0.00000 0.00000 0.00001 0.00001 2.12280 A11 2.06107 0.00000 0.00000 -0.00001 -0.00001 2.06105 A12 2.09891 0.00000 0.00000 0.00001 0.00001 2.09891 A13 2.11038 0.00000 0.00000 0.00000 0.00000 2.11037 A14 2.08132 0.00000 0.00000 0.00000 0.00000 2.08131 A15 2.09149 0.00000 0.00000 0.00001 0.00001 2.09150 A16 2.07142 0.00000 0.00000 0.00009 0.00009 2.07151 A17 2.10992 0.00000 0.00000 0.00007 0.00007 2.10999 A18 1.99258 0.00000 0.00000 0.00011 0.00011 1.99269 A19 2.01745 -0.00001 0.00000 -0.00008 -0.00008 2.01737 A20 2.16082 0.00000 0.00000 0.00002 0.00002 2.16084 A21 2.09519 0.00001 0.00000 0.00001 0.00001 2.09520 A22 1.83720 0.00002 0.00000 0.00016 0.00016 1.83736 A23 1.62716 -0.00004 0.00000 -0.00009 -0.00009 1.62707 A24 2.06973 0.00000 0.00000 -0.00002 -0.00002 2.06971 A25 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A26 2.11864 -0.00001 0.00000 0.00001 0.00001 2.11865 A27 2.02341 0.00000 0.00000 0.00002 0.00002 2.02342 A28 1.96635 -0.00001 0.00000 0.00002 0.00002 1.96637 A29 1.64485 -0.00001 0.00000 -0.00001 -0.00001 1.64484 D1 -3.11576 0.00000 0.00000 0.00001 0.00001 -3.11575 D2 0.03409 0.00000 0.00000 0.00006 0.00006 0.03415 D3 0.01034 0.00000 0.00000 0.00005 0.00005 0.01040 D4 -3.12299 0.00000 0.00000 0.00010 0.00010 -3.12289 D5 -0.00883 0.00000 0.00000 -0.00010 -0.00010 -0.00894 D6 3.13099 0.00000 0.00000 -0.00011 -0.00011 3.13087 D7 -3.13509 0.00000 0.00000 -0.00015 -0.00015 -3.13523 D8 0.00473 0.00000 0.00000 -0.00015 -0.00015 0.00458 D9 -0.01424 0.00000 0.00000 0.00008 0.00008 -0.01417 D10 -3.03148 0.00000 0.00000 0.00016 0.00016 -3.03132 D11 3.13539 0.00000 0.00000 0.00013 0.00013 3.13551 D12 0.11815 0.00000 0.00000 0.00021 0.00021 0.11837 D13 3.07267 0.00000 0.00000 0.00036 0.00036 3.07303 D14 -0.10012 0.00000 0.00000 0.00032 0.00032 -0.09981 D15 0.05506 0.00000 0.00000 0.00013 0.00013 0.05519 D16 -3.11774 0.00000 0.00000 0.00009 0.00009 -3.11764 D17 0.08779 0.00000 0.00000 -0.00011 -0.00011 0.08767 D18 2.71600 0.00001 0.00000 0.00051 0.00051 2.71650 D19 3.09993 0.00000 0.00000 0.00012 0.00012 3.10005 D20 -0.55504 0.00001 0.00000 0.00074 0.00074 -0.55430 D21 -0.02943 0.00000 0.00000 -0.00017 -0.00017 -0.02959 D22 2.98552 0.00000 0.00000 -0.00026 -0.00026 2.98526 D23 -3.04511 0.00000 0.00000 -0.00039 -0.00039 -3.04550 D24 -0.03016 -0.00001 0.00000 -0.00048 -0.00048 -0.03064 D25 -0.03703 0.00000 0.00000 0.00000 0.00000 -0.03703 D26 3.10634 0.00000 0.00000 0.00001 0.00001 3.10636 D27 3.13643 0.00000 0.00000 0.00004 0.00004 3.13647 D28 -0.00338 0.00000 0.00000 0.00005 0.00005 -0.00333 D29 -2.94930 0.00000 0.00000 0.00026 0.00026 -2.94903 D30 0.32024 0.00001 0.00000 0.00035 0.00035 0.32059 D31 0.03612 0.00000 0.00000 -0.00011 -0.00011 0.03600 D32 -2.97754 0.00001 0.00000 -0.00002 -0.00002 -2.97756 D33 1.95090 0.00001 0.00000 0.00002 0.00002 1.95092 D34 -1.06275 0.00001 0.00000 0.00011 0.00011 -1.06264 D35 -2.83111 0.00000 0.00000 0.00019 0.00019 -2.83092 D36 1.31652 0.00000 0.00000 0.00017 0.00017 1.31669 D37 1.38406 0.00000 0.00000 -0.00011 -0.00011 1.38395 D38 1.04557 0.00000 0.00000 -0.00005 -0.00005 1.04552 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000771 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-1.984569D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3637 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4293 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,16) 1.4416 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4329 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3998 -DE/DX = 0.0 ! ! R8 R(3,16) 1.4598 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3686 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0867 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0867 -DE/DX = 0.0 ! ! R12 R(10,11) 1.087 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0844 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0809 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0856 -DE/DX = 0.0 ! ! R16 R(13,16) 1.3786 -DE/DX = 0.0 ! ! R17 R(13,19) 2.3509 -DE/DX = 0.0 ! ! R18 R(14,19) 2.3976 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4829 -DE/DX = 0.0 ! ! R20 R(17,19) 1.5069 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.8372 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.5605 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.5963 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.6238 -DE/DX = 0.0 ! ! A5 A(1,2,16) 121.4762 -DE/DX = 0.0 ! ! A6 A(7,2,16) 117.8984 -DE/DX = 0.0 ! ! A7 A(4,3,10) 120.3313 -DE/DX = 0.0 ! ! A8 A(4,3,16) 117.4771 -DE/DX = 0.0 ! ! A9 A(10,3,16) 121.7945 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6268 -DE/DX = 0.0 ! ! A11 A(3,4,8) 118.0905 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.2584 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.9158 -DE/DX = 0.0 ! ! A14 A(1,5,9) 119.2506 -DE/DX = 0.0 ! ! A15 A(4,5,9) 119.8335 -DE/DX = 0.0 ! ! A16 A(3,10,11) 118.6838 -DE/DX = 0.0 ! ! A17 A(3,10,12) 120.8893 -DE/DX = 0.0 ! ! A18 A(11,10,12) 114.1663 -DE/DX = 0.0 ! ! A19 A(14,13,15) 115.5912 -DE/DX = 0.0 ! ! A20 A(14,13,16) 123.806 -DE/DX = 0.0 ! ! A21 A(15,13,16) 120.0453 -DE/DX = 0.0 ! ! A22 A(15,13,19) 105.2636 -DE/DX = 0.0 ! ! A23 A(16,13,19) 93.2292 -DE/DX = 0.0 ! ! A24 A(2,16,3) 118.5866 -DE/DX = 0.0 ! ! A25 A(2,16,13) 119.6279 -DE/DX = 0.0 ! ! A26 A(3,16,13) 121.389 -DE/DX = 0.0 ! ! A27 A(18,17,19) 115.9327 -DE/DX = 0.0 ! ! A28 A(13,19,17) 112.6636 -DE/DX = 0.0 ! ! A29 A(14,19,17) 94.2429 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) -178.5198 -DE/DX = 0.0 ! ! D2 D(5,1,2,16) 1.9532 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) 0.5927 -DE/DX = 0.0 ! ! D4 D(6,1,2,16) -178.9343 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.5061 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 179.3923 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) -179.6272 -DE/DX = 0.0 ! ! D8 D(6,1,5,9) 0.2712 -DE/DX = 0.0 ! ! D9 D(1,2,16,3) -0.8162 -DE/DX = 0.0 ! ! D10 D(1,2,16,13) -173.6908 -DE/DX = 0.0 ! ! D11 D(7,2,16,3) 179.6444 -DE/DX = 0.0 ! ! D12 D(7,2,16,13) 6.7697 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) 176.0511 -DE/DX = 0.0 ! ! D14 D(10,3,4,8) -5.7367 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) 3.1547 -DE/DX = 0.0 ! ! D16 D(16,3,4,8) -178.6331 -DE/DX = 0.0 ! ! D17 D(4,3,10,11) 5.0299 -DE/DX = 0.0 ! ! D18 D(4,3,10,12) 155.6151 -DE/DX = 0.0 ! ! D19 D(16,3,10,11) 177.6132 -DE/DX = 0.0 ! ! D20 D(16,3,10,12) -31.8016 -DE/DX = 0.0 ! ! D21 D(4,3,16,2) -1.686 -DE/DX = 0.0 ! ! D22 D(4,3,16,13) 171.0577 -DE/DX = 0.0 ! ! D23 D(10,3,16,2) -174.4717 -DE/DX = 0.0 ! ! D24 D(10,3,16,13) -1.728 -DE/DX = 0.0 ! ! D25 D(3,4,5,1) -2.1217 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) 177.9804 -DE/DX = 0.0 ! ! D27 D(8,4,5,1) 179.7042 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) -0.1936 -DE/DX = 0.0 ! ! D29 D(14,13,16,2) -168.9822 -DE/DX = 0.0 ! ! D30 D(14,13,16,3) 18.3483 -DE/DX = 0.0 ! ! D31 D(15,13,16,2) 2.0693 -DE/DX = 0.0 ! ! D32 D(15,13,16,3) -170.6002 -DE/DX = 0.0 ! ! D33 D(19,13,16,2) 111.7784 -DE/DX = 0.0 ! ! D34 D(19,13,16,3) -60.8912 -DE/DX = 0.0 ! ! D35 D(15,13,19,17) -162.2106 -DE/DX = 0.0 ! ! D36 D(16,13,19,17) 75.4309 -DE/DX = 0.0 ! ! D37 D(18,17,19,13) 79.3006 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Wed Nov 23 19:06:10 2016.